============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 27 1.000 -35.887 61.299 50.124 -99.200 -91.000 HIS 37 0.900 -23.159 52.485 44.103 -99.200 -91.000 PHE 50 1.000 -9.940 45.359 42.826 -99.200 -91.000 TRP 68 1.040 6.637 39.785 36.930 -99.200 -91.000 TRP6 68 1.020 5.270 39.467 38.830 -99.200 -91.000 TYR 70 0.840 1.254 40.895 33.796 -99.200 -91.000 HIS 71 0.900 -1.904 32.765 32.729 -99.200 -91.000 PHE 94 1.000 0.409 33.563 43.551 -99.200 -91.000 PHE 96 1.000 -4.080 38.748 42.942 -99.200 -91.000 PHE 100 1.000 -6.322 47.586 38.644 -99.200 -91.000 HIS 101 0.900 1.093 45.183 31.902 -99.200 -91.000 PHE 110 1.000 -11.134 57.888 42.070 -99.200 -91.000 TYR 124 0.840 -24.466 50.956 52.057 -99.200 -91.000 PHE 129 1.000 -7.680 47.890 55.149 -99.200 -91.000 TYR 131 0.840 -0.287 42.702 52.635 -99.200 -91.000 TYR 140 0.840 2.839 55.825 41.320 -99.200 -91.000 PHE 160 1.000 -14.699 68.919 49.357 -99.200 -91.000 TYR 166 0.840 -25.779 62.939 47.016 -99.200 -91.000 TRP 171 1.040 -30.177 63.708 50.312 -99.200 -91.000 TRP6 171 1.020 -30.040 62.736 52.455 -99.200 -91.000 TYR 173 0.840 -23.854 63.967 51.519 -99.200 -91.000 PHE 179 1.000 -5.931 64.223 57.241 -99.200 -91.000 TYR 183 0.840 7.653 52.771 64.991 -99.200 -91.000 TYR 188 0.840 3.403 58.087 67.416 -99.200 -91.000 TYR 211 0.840 -13.757 58.263 72.728 -99.200 -91.000 HIS 225 0.900 -9.977 73.084 56.019 -99.200 -91.000 HIS 228 0.900 -3.014 73.671 55.052 -99.200 -91.000 HIS 231 0.900 1.330 68.651 49.861 -99.200 -91.000 HIS 252 0.900 0.059 49.246 60.037 -99.200 -91.000 HIS 263 0.900 -33.415 65.634 51.503 -99.200 -91.000 HIS 307 0.900 -15.145 36.964 68.811 -99.200 -91.000 TYR 310 0.840 -13.770 43.415 63.943 -99.200 -91.000 HIS 317 0.900 -10.497 48.621 69.942 -99.200 -91.000 PHE 332 1.000 -6.581 49.256 44.826 -99.200 -91.000 PHE 338 1.000 12.688 45.887 40.390 -99.200 -91.000 PHE 342 1.000 9.715 33.553 42.825 -99.200 -91.000 PHE 351 1.000 -4.078 39.349 52.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ncdA1 LEU 303 HA -0.00 -0.06 0.09 -0.75 4.35 3.63 2ncdA1 LEU 303 HB2 -0.00 0.03 0.04 -0.04 1.64 1.67 2ncdA1 LEU 303 HB3 -0.00 0.02 -0.01 -0.04 1.64 1.61 2ncdA1 LEU 303 HG -0.00 -0.05 0.07 -0.04 1.64 1.62 2ncdA1 LEU 303 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2ncdA1 LEU 303 HD23 -0.00 0.01 0.06 -0.04 0.89 0.92 2ncdA1 ARG 304 H -0.00 0.15 0.09 -0.55 8.46 8.14 2ncdA1 ARG 304 HA -0.00 0.23 0.88 -0.75 4.34 4.70 2ncdA1 ARG 304 HB2 -0.00 0.05 0.03 -0.04 1.90 1.94 2ncdA1 ARG 304 HB3 -0.00 0.00 0.05 -0.04 1.80 1.81 2ncdA1 ARG 304 HG2 -0.00 0.03 0.09 -0.04 1.67 1.75 2ncdA1 ARG 304 HG3 -0.00 0.03 -0.01 -0.04 1.67 1.65 2ncdA1 ARG 304 HD2 -0.00 -0.03 -0.07 -0.04 3.22 3.08 2ncdA1 ARG 304 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.19 2ncdA1 GLN 305 H -0.00 0.20 0.11 -0.55 8.47 8.23 2ncdA1 GLN 305 HA -0.00 0.16 0.71 -0.75 4.36 4.48 2ncdA1 GLN 305 HB2 -0.00 -0.01 0.16 -0.04 2.15 2.26 2ncdA1 GLN 305 HB3 -0.00 0.06 0.26 -0.04 2.02 2.30 2ncdA1 GLN 305 HG2 -0.00 0.03 0.07 -0.04 2.40 2.46 2ncdA1 GLN 305 HG3 -0.00 0.02 0.03 -0.04 2.39 2.39 2ncdA1 GLN 305 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.95 2ncdA1 GLN 305 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.60 2ncdA1 ARG 306 H -0.00 -0.08 -0.73 -0.55 8.46 7.10 2ncdA1 ARG 306 HA 0.00 0.21 0.66 -0.75 4.34 4.45 2ncdA1 ARG 306 HB2 0.00 0.02 -0.24 -0.04 1.90 1.64 2ncdA1 ARG 306 HB3 0.00 0.02 -0.07 -0.04 1.80 1.71 2ncdA1 ARG 306 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 2ncdA1 ARG 306 HG3 0.00 0.04 0.05 -0.04 1.67 1.73 2ncdA1 ARG 306 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.15 2ncdA1 ARG 306 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 2ncdA1 THR 307 H -0.00 0.06 -0.23 -0.55 8.28 7.56 2ncdA1 THR 307 HA 0.00 0.22 0.81 -0.75 4.39 4.67 2ncdA1 THR 307 HB 0.00 0.02 -0.02 -0.04 4.32 4.28 2ncdA1 THR 307 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.06 2ncdA1 GLU 308 H 0.00 0.10 -0.29 -0.55 8.60 7.86 2ncdA1 GLU 308 HA -0.00 0.12 0.42 -0.75 4.29 4.07 2ncdA1 GLU 308 HB2 -0.00 -0.00 -0.00 -0.04 2.09 2.04 2ncdA1 GLU 308 HB3 -0.00 -0.02 0.07 -0.04 1.99 2.00 2ncdA1 GLU 308 HG2 -0.00 -0.04 0.09 -0.04 2.34 2.35 2ncdA1 GLU 308 HG3 -0.00 0.16 0.14 -0.04 2.34 2.61 2ncdA1 GLU 309 H 0.00 0.12 -0.69 -0.55 8.60 7.49 2ncdA1 GLU 309 HA 0.00 0.10 0.47 -0.75 4.29 4.11 2ncdA1 GLU 309 HB2 0.00 0.06 -0.10 -0.04 2.09 2.01 2ncdA1 GLU 309 HB3 0.00 0.04 0.04 -0.04 1.99 2.02 2ncdA1 GLU 309 HG2 0.00 -0.08 -0.01 -0.04 2.34 2.20 2ncdA1 GLU 309 HG3 0.00 0.07 0.03 -0.04 2.34 2.40 2ncdA1 LEU 310 H 0.00 0.34 -0.22 -0.55 8.37 7.94 2ncdA1 LEU 310 HA 0.00 0.12 0.62 -0.75 4.35 4.33 2ncdA1 LEU 310 HB2 0.00 -0.04 0.12 -0.04 1.64 1.68 2ncdA1 LEU 310 HB3 0.00 0.05 0.17 -0.04 1.64 1.83 2ncdA1 LEU 310 HG 0.00 0.01 0.06 -0.04 1.64 1.67 2ncdA1 LEU 310 HD13 0.00 -0.00 0.10 -0.04 0.93 0.99 2ncdA1 LEU 310 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 2ncdA1 LEU 311 H 0.00 0.16 -1.09 -0.55 8.37 6.89 2ncdA1 LEU 311 HA -0.00 0.25 0.88 -0.75 4.35 4.72 2ncdA1 LEU 311 HB2 -0.00 0.12 0.18 -0.04 1.64 1.90 2ncdA1 LEU 311 HB3 -0.00 -0.12 0.24 -0.04 1.64 1.72 2ncdA1 LEU 311 HG -0.00 -0.01 0.05 -0.04 1.64 1.64 2ncdA1 LEU 311 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 2ncdA1 LEU 311 HD23 -0.00 -0.01 -0.20 -0.04 0.89 0.64 2ncdA1 ARG 312 H -0.00 0.35 0.17 -0.55 8.46 8.43 2ncdA1 ARG 312 HA -0.00 0.04 0.40 -0.75 4.34 4.02 2ncdA1 ARG 312 HB2 -0.00 0.00 0.13 -0.04 1.90 1.99 2ncdA1 ARG 312 HB3 -0.00 0.04 0.15 -0.04 1.80 1.95 2ncdA1 ARG 312 HG2 -0.00 0.12 0.16 -0.04 1.67 1.91 2ncdA1 ARG 312 HG3 0.00 0.02 -0.10 -0.04 1.67 1.55 2ncdA1 ARG 312 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.21 2ncdA1 ARG 312 HD3 0.00 0.02 0.00 -0.04 3.22 3.21 2ncdA1 CYS 313 H 0.00 0.05 -1.07 -0.55 8.50 6.93 2ncdA1 CYS 313 HA 0.00 0.07 0.37 -0.75 4.58 4.26 2ncdA1 CYS 313 HB2 0.00 0.34 0.16 -0.04 2.97 3.43 2ncdA1 CYS 313 HB3 0.00 -0.02 -0.05 -0.04 2.97 2.86 2ncdA1 ASN 314 H 0.00 0.54 -0.12 -0.55 8.53 8.41 2ncdA1 ASN 314 HA 0.00 0.04 0.46 -0.75 4.76 4.51 2ncdA1 ASN 314 HB2 -0.00 0.10 0.10 -0.04 2.88 3.05 2ncdA1 ASN 314 HB3 -0.00 -0.02 0.01 -0.04 2.79 2.74 2ncdA1 ASN 314 HD21 0.00 0.02 0.04 -0.04 7.03 7.05 2ncdA1 ASN 314 HD22 -0.00 0.01 0.05 -0.04 7.74 7.77 2ncdA1 GLU 315 H -0.00 0.09 -0.33 -0.55 8.60 7.82 2ncdA1 GLU 315 HA -0.00 0.03 0.39 -0.75 4.29 3.95 2ncdA1 GLU 315 HB2 -0.00 0.24 0.23 -0.04 2.09 2.52 2ncdA1 GLU 315 HB3 -0.00 0.00 0.06 -0.04 1.99 2.00 2ncdA1 GLU 315 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 2ncdA1 GLU 315 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32 2ncdA1 GLN 316 H 0.00 0.56 -0.16 -0.55 8.47 8.32 2ncdA1 GLN 316 HA 0.00 0.05 0.48 -0.75 4.36 4.14 2ncdA1 GLN 316 HB2 0.00 0.08 0.08 -0.04 2.15 2.27 2ncdA1 GLN 316 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 2ncdA1 GLN 316 HG2 0.00 -0.04 -0.01 -0.04 2.40 2.31 2ncdA1 GLN 316 HG3 0.00 0.15 0.07 -0.04 2.39 2.57 2ncdA1 GLN 316 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2ncdA1 GLN 316 HE22 0.00 0.02 -0.00 -0.04 7.69 7.66 2ncdA1 GLN 317 H 0.00 0.58 -0.06 -0.55 8.47 8.45 2ncdA1 GLN 317 HA 0.00 0.04 0.46 -0.75 4.36 4.11 2ncdA1 GLN 317 HB2 0.00 -0.03 0.33 -0.04 2.15 2.41 2ncdA1 GLN 317 HB3 0.00 -0.03 0.04 -0.04 2.02 1.99 2ncdA1 GLN 317 HG2 0.00 -0.02 0.03 -0.04 2.40 2.37 2ncdA1 GLN 317 HG3 0.00 0.01 -0.09 -0.04 2.39 2.27 2ncdA1 GLN 317 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 2ncdA1 GLN 317 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2ncdA1 ALA 318 H 0.00 0.86 0.16 -0.55 8.40 8.87 2ncdA1 ALA 318 HA 0.00 -0.01 0.45 -0.75 4.34 4.03 2ncdA1 ALA 318 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2ncdA1 ALA 319 H -0.00 0.36 -0.54 -0.55 8.40 7.67 2ncdA1 ALA 319 HA -0.00 0.01 0.48 -0.75 4.34 4.08 2ncdA1 ALA 319 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 2ncdA1 GLU 320 H 0.00 0.49 -0.40 -0.55 8.60 8.15 2ncdA1 GLU 320 HA 0.01 0.09 0.81 -0.75 4.29 4.44 2ncdA1 GLU 320 HB2 0.00 0.24 0.19 -0.04 2.09 2.48 2ncdA1 GLU 320 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 2ncdA1 GLU 320 HG2 0.01 -0.08 0.15 -0.04 2.34 2.38 2ncdA1 GLU 320 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 2ncdA1 LEU 321 H 0.01 0.34 0.01 -0.55 8.37 8.18 2ncdA1 LEU 321 HA 0.01 0.06 0.54 -0.75 4.35 4.22 2ncdA1 LEU 321 HB2 0.01 0.05 0.16 -0.04 1.64 1.82 2ncdA1 LEU 321 HB3 0.01 0.04 0.09 -0.04 1.64 1.73 2ncdA1 LEU 321 HG 0.01 0.00 0.04 -0.04 1.64 1.65 2ncdA1 LEU 321 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 2ncdA1 LEU 321 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2ncdA1 GLU 322 H 0.00 0.49 0.00 -0.55 8.60 8.55 2ncdA1 GLU 322 HA 0.00 0.03 0.37 -0.75 4.29 3.94 2ncdA1 GLU 322 HB2 -0.00 0.07 0.06 -0.04 2.09 2.18 2ncdA1 GLU 322 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 2ncdA1 GLU 322 HG2 -0.01 0.21 0.12 -0.04 2.34 2.63 2ncdA1 GLU 322 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.31 2ncdA1 THR 323 H 0.01 0.15 -0.66 -0.55 8.28 7.23 2ncdA1 THR 323 HA 0.01 0.03 0.36 -0.75 4.39 4.04 2ncdA1 THR 323 HB 0.01 0.11 0.17 -0.04 4.32 4.58 2ncdA1 THR 323 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.12 2ncdA1 CYS 324 H 0.02 0.44 -0.00 -0.55 8.50 8.41 2ncdA1 CYS 324 HA 0.03 -0.01 0.39 -0.75 4.58 4.23 2ncdA1 CYS 324 HB2 0.02 0.07 0.22 -0.04 2.97 3.24 2ncdA1 CYS 324 HB3 0.03 0.08 0.18 -0.04 2.97 3.22 2ncdA1 LYS 325 H 0.03 0.67 -0.17 -0.55 8.42 8.39 2ncdA1 LYS 325 HA 0.08 0.01 0.37 -0.75 4.32 4.03 2ncdA1 LYS 325 HB2 0.02 0.08 0.18 -0.04 1.87 2.12 2ncdA1 LYS 325 HB3 0.04 0.01 0.01 -0.04 1.79 1.81 2ncdA1 LYS 325 HG2 0.05 -0.01 0.01 -0.04 1.46 1.47 2ncdA1 LYS 325 HG3 0.03 0.10 -0.03 -0.04 1.46 1.51 2ncdA1 LYS 325 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 2ncdA1 LYS 325 HD3 0.03 0.05 -0.01 -0.04 1.68 1.70 2ncdA1 LYS 325 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 2ncdA1 LYS 325 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.85 2ncdA1 GLU 326 H 0.02 0.63 0.04 -0.55 8.60 8.74 2ncdA1 GLU 326 HA 0.02 0.00 0.45 -0.75 4.29 4.00 2ncdA1 GLU 326 HB2 -0.03 0.02 0.18 -0.04 2.09 2.23 2ncdA1 GLU 326 HB3 0.01 0.10 0.13 -0.04 1.99 2.18 2ncdA1 GLU 326 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.27 2ncdA1 GLU 326 HG3 0.01 -0.03 -0.00 -0.04 2.34 2.28 2ncdA1 GLN 327 H 0.05 0.51 -0.39 -0.55 8.47 8.10 2ncdA1 GLN 327 HA 0.06 -0.02 0.50 -0.75 4.36 4.15 2ncdA1 GLN 327 HB2 0.04 0.18 0.27 -0.04 2.15 2.60 2ncdA1 GLN 327 HB3 0.04 -0.08 0.01 -0.04 2.02 1.95 2ncdA1 GLN 327 HG2 0.03 0.09 -0.05 -0.04 2.40 2.43 2ncdA1 GLN 327 HG3 0.03 -0.08 -0.06 -0.04 2.39 2.24 2ncdA1 GLN 327 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.92 2ncdA1 GLN 327 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 2ncdA1 LEU 328 H 0.09 0.78 0.13 -0.55 8.37 8.82 2ncdA1 LEU 328 HA 0.08 -0.03 0.49 -0.75 4.35 4.13 2ncdA1 LEU 328 HB2 0.07 -0.06 0.12 -0.04 1.64 1.73 2ncdA1 LEU 328 HB3 0.12 0.15 0.23 -0.04 1.64 2.10 2ncdA1 LEU 328 HG 0.14 0.03 -0.24 -0.04 1.64 1.52 2ncdA1 LEU 328 HD13 0.05 -0.03 0.08 -0.04 0.93 0.99 2ncdA1 LEU 328 HD23 0.10 0.01 0.04 -0.04 0.89 1.00 2ncdA1 PHE 329 H 0.26 0.61 -0.03 -0.55 8.34 8.63 2ncdA1 PHE 329 HA 0.14 0.08 0.48 -0.75 4.62 4.57 2ncdA1 PHE 329 HB2 0.05 0.07 0.10 -0.04 3.15 3.33 2ncdA1 PHE 329 HB3 0.02 0.03 0.15 -0.04 3.06 3.22 2ncdA1 PHE 329 HD2 -0.06 0.03 -0.18 -0.04 7.28 7.02 2ncdA1 PHE 329 HE2 -0.57 0.00 -0.03 -0.04 7.38 6.74 2ncdA1 PHE 329 HZ -0.07 0.04 -0.02 -0.04 7.32 7.23 2ncdA1 GLN 330 H 0.23 0.51 -0.17 -0.55 8.47 8.49 2ncdA1 GLN 330 HA 0.20 0.01 0.45 -0.75 4.36 4.27 2ncdA1 GLN 330 HB2 0.12 0.27 0.25 -0.04 2.15 2.75 2ncdA1 GLN 330 HB3 0.09 -0.04 0.00 -0.04 2.02 2.03 2ncdA1 GLN 330 HG2 0.08 -0.03 0.05 -0.04 2.40 2.46 2ncdA1 GLN 330 HG3 0.10 -0.05 0.08 -0.04 2.39 2.48 2ncdA1 GLN 330 HE21 0.04 -0.07 0.06 -0.04 6.97 6.96 2ncdA1 GLN 330 HE22 0.11 0.41 0.18 -0.04 7.69 8.34 2ncdA1 SER 331 H 0.09 0.35 -0.43 -0.55 8.46 7.93 2ncdA1 SER 331 HA 0.04 -0.01 0.43 -0.75 4.49 4.20 2ncdA1 SER 331 HB2 0.05 0.18 0.22 -0.04 3.95 4.36 2ncdA1 SER 331 HB3 0.04 0.07 0.13 -0.04 3.93 4.12 2ncdA1 ASN 332 H 0.03 0.67 0.03 -0.55 8.53 8.71 2ncdA1 ASN 332 HA -0.02 -0.04 0.38 -0.75 4.76 4.33 2ncdA1 ASN 332 HB2 0.01 0.10 0.18 -0.04 2.88 3.13 2ncdA1 ASN 332 HB3 -0.11 0.13 0.14 -0.04 2.79 2.91 2ncdA1 ASN 332 HD21 -0.03 0.00 -0.08 -0.04 7.03 6.88 2ncdA1 ASN 332 HD22 -0.08 0.04 -0.10 -0.04 7.74 7.57 2ncdA1 MET 333 H -0.05 0.55 -0.30 -0.55 8.47 8.12 2ncdA1 MET 333 HA -0.03 0.01 0.38 -0.75 4.52 4.12 2ncdA1 MET 333 HB2 0.05 0.11 0.22 -0.04 2.15 2.49 2ncdA1 MET 333 HB3 0.05 -0.04 0.01 -0.04 2.03 2.01 2ncdA1 MET 333 HG2 0.02 -0.03 0.06 -0.04 2.63 2.64 2ncdA1 MET 333 HG3 -0.02 0.07 0.03 -0.04 2.56 2.60 2ncdA1 MET 333 HE3 0.26 -0.00 -0.00 -0.04 2.10 2.31 2ncdA1 GLU 334 H 0.03 0.55 -0.10 -0.55 8.60 8.53 2ncdA1 GLU 334 HA 0.03 -0.02 0.45 -0.75 4.29 3.99 2ncdA1 GLU 334 HB2 0.03 0.10 0.19 -0.04 2.09 2.37 2ncdA1 GLU 334 HB3 0.02 0.03 0.07 -0.04 1.99 2.08 2ncdA1 GLU 334 HG2 0.02 -0.05 0.07 -0.04 2.34 2.34 2ncdA1 GLU 334 HG3 0.03 -0.02 0.05 -0.04 2.34 2.36 2ncdA1 ARG 335 H 0.01 0.67 -0.11 -0.55 8.46 8.48 2ncdA1 ARG 335 HA 0.02 -0.03 0.45 -0.75 4.34 4.02 2ncdA1 ARG 335 HB2 -0.00 -0.01 0.05 -0.04 1.90 1.89 2ncdA1 ARG 335 HB3 -0.02 0.16 0.21 -0.04 1.80 2.11 2ncdA1 ARG 335 HG2 0.00 -0.08 -0.04 -0.04 1.67 1.51 2ncdA1 ARG 335 HG3 -0.02 -0.04 -0.01 -0.04 1.67 1.56 2ncdA1 ARG 335 HD2 -0.07 -0.04 -0.06 -0.04 3.22 3.01 2ncdA1 ARG 335 HD3 -0.06 0.04 -0.02 -0.04 3.22 3.14 2ncdA1 LYS 336 H 0.00 0.93 0.03 -0.55 8.42 8.83 2ncdA1 LYS 336 HA 0.02 -0.04 0.37 -0.75 4.32 3.92 2ncdA1 LYS 336 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.88 2ncdA1 LYS 336 HB3 0.01 0.19 0.22 -0.04 1.79 2.17 2ncdA1 LYS 336 HG2 0.09 -0.02 -0.26 -0.04 1.46 1.23 2ncdA1 LYS 336 HG3 0.11 -0.07 -0.02 -0.04 1.46 1.44 2ncdA1 LYS 336 HD2 -0.05 0.00 0.04 -0.04 1.69 1.64 2ncdA1 LYS 336 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2ncdA1 LYS 336 HE2 0.02 -0.08 -0.01 -0.04 2.99 2.88 2ncdA1 LYS 336 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2ncdA1 GLU 337 H 0.04 0.57 -0.12 -0.55 8.60 8.54 2ncdA1 GLU 337 HA 0.08 0.03 0.44 -0.75 4.29 4.09 2ncdA1 GLU 337 HB2 0.05 0.18 0.17 -0.04 2.09 2.44 2ncdA1 GLU 337 HB3 0.04 0.02 0.02 -0.04 1.99 2.03 2ncdA1 GLU 337 HG2 0.05 -0.04 0.08 -0.04 2.34 2.39 2ncdA1 GLU 337 HG3 0.06 0.01 0.05 -0.04 2.34 2.41 2ncdA1 LEU 338 H 0.05 0.49 -0.29 -0.55 8.37 8.07 2ncdA1 LEU 338 HA 0.02 0.02 0.54 -0.75 4.35 4.18 2ncdA1 LEU 338 HB2 0.03 0.18 0.25 -0.04 1.64 2.07 2ncdA1 LEU 338 HB3 0.02 -0.08 0.02 -0.04 1.64 1.56 2ncdA1 LEU 338 HG 0.02 0.02 0.03 -0.04 1.64 1.67 2ncdA1 LEU 338 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2ncdA1 LEU 338 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 2ncdA1 HIS 339 H 0.12 0.63 -0.03 -0.55 8.41 8.58 2ncdA1 HIS 339 HA -0.03 -0.01 0.42 -0.75 4.63 4.25 2ncdA1 HIS 339 HB2 -0.02 0.00 0.09 -0.04 3.26 3.29 2ncdA1 HIS 339 HB3 -0.02 0.21 0.17 -0.04 3.20 3.52 2ncdA1 HIS 339 HD2 -0.08 0.04 -0.21 -0.04 6.97 6.67 2ncdA1 HIS 339 HE1 -0.05 -0.07 0.09 -0.04 7.75 7.68 2ncdA1 ASN 340 H 0.07 0.49 -0.23 -0.55 8.53 8.32 2ncdA1 ASN 340 HA -0.19 0.02 0.44 -0.75 4.76 4.28 2ncdA1 ASN 340 HB2 0.02 0.10 0.10 -0.04 2.88 3.06 2ncdA1 ASN 340 HB3 0.02 0.09 0.05 -0.04 2.79 2.91 2ncdA1 ASN 340 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 2ncdA1 ASN 340 HD22 0.03 0.01 -0.09 -0.04 7.74 7.64 2ncdA1 THR 341 H -0.02 0.36 -0.31 -0.55 8.28 7.76 2ncdA1 THR 341 HA -0.04 0.05 0.49 -0.75 4.39 4.14 2ncdA1 THR 341 HB -0.02 0.10 0.17 -0.04 4.32 4.54 2ncdA1 THR 341 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.12 2ncdA1 VAL 342 H -0.09 0.45 -0.27 -0.55 8.24 7.77 2ncdA1 VAL 342 HA -0.07 0.02 0.42 -0.75 4.13 3.74 2ncdA1 VAL 342 HB -0.20 0.18 0.19 -0.04 2.12 2.26 2ncdA1 VAL 342 HG13 -0.09 -0.03 -0.10 -0.04 0.97 0.70 2ncdA1 VAL 342 HG23 -0.05 0.06 0.04 -0.04 0.95 0.96 2ncdA1 MET 343 H -0.23 0.55 -0.06 -0.55 8.47 8.18 2ncdA1 MET 343 HA -0.15 -0.02 0.34 -0.75 4.52 3.93 2ncdA1 MET 343 HB2 -0.22 0.10 0.16 -0.04 2.15 2.14 2ncdA1 MET 343 HB3 -0.16 -0.02 -0.04 -0.04 2.03 1.77 2ncdA1 MET 343 HG2 -0.58 0.25 0.02 -0.04 2.63 2.27 2ncdA1 MET 343 HG3 -0.24 -0.04 -0.05 -0.04 2.56 2.20 2ncdA1 MET 343 HE3 -0.36 -0.00 -0.07 -0.04 2.10 1.63 2ncdA1 ASP 344 H -0.11 0.66 -0.18 -0.55 8.40 8.23 2ncdA1 ASP 344 HA -0.06 0.07 0.26 -0.75 4.63 4.15 2ncdA1 ASP 344 HB2 -0.06 0.07 0.20 -0.04 2.71 2.88 2ncdA1 ASP 344 HB3 -0.04 -0.04 -0.04 -0.04 2.70 2.54 2ncdA1 LEU 345 H -0.06 0.44 -0.34 -0.55 8.37 7.87 2ncdA1 LEU 345 HA -0.03 0.02 0.45 -0.75 4.35 4.03 2ncdA1 LEU 345 HB2 -0.04 0.10 0.21 -0.04 1.64 1.86 2ncdA1 LEU 345 HB3 -0.03 -0.10 0.01 -0.04 1.64 1.48 2ncdA1 LEU 345 HG -0.03 0.15 0.09 -0.04 1.64 1.80 2ncdA1 LEU 345 HD13 -0.02 -0.05 -0.04 -0.04 0.93 0.77 2ncdA1 LEU 345 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 2ncdA1 ARG 346 H -0.06 0.51 -0.17 -0.55 8.46 8.18 2ncdA1 ARG 346 HA -0.03 0.00 0.54 -0.75 4.34 4.10 2ncdA1 ARG 346 HB2 -0.05 0.08 0.12 -0.04 1.90 2.01 2ncdA1 ARG 346 HB3 -0.01 -0.12 0.05 -0.04 1.80 1.68 2ncdA1 ARG 346 HG2 -0.03 -0.05 0.01 -0.04 1.67 1.56 2ncdA1 ARG 346 HG3 -0.06 0.17 -0.00 -0.04 1.67 1.74 2ncdA1 ARG 346 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.09 2ncdA1 ARG 346 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 2ncdA1 GLY 347 H -0.05 0.44 -0.37 -0.55 8.43 7.91 2ncdA1 GLY 347 HA2 -0.05 0.07 0.32 -0.51 4.01 3.84 2ncdA1 GLY 347 HA3 -0.05 -0.07 0.46 -0.51 4.01 3.84 2ncdA1 ASN 348 H -0.04 0.08 -0.06 -0.55 8.53 7.97 2ncdA1 ASN 348 HA -0.04 -0.03 0.35 -0.75 4.76 4.29 2ncdA1 ASN 348 HB2 -0.03 0.76 1.04 -0.04 2.88 4.61 2ncdA1 ASN 348 HB3 -0.01 0.02 0.08 -0.04 2.79 2.83 2ncdA1 ASN 348 HD21 -0.01 -0.10 -0.00 -0.04 7.03 6.88 2ncdA1 ASN 348 HD22 0.00 0.05 0.07 -0.04 7.74 7.82 2ncdA1 ILE 349 H -0.04 0.29 -0.39 -0.55 8.25 7.56 2ncdA1 ILE 349 HA -0.00 0.19 0.89 -0.75 4.18 4.50 2ncdA1 ILE 349 HB -0.04 0.04 0.12 -0.04 1.89 1.97 2ncdA1 ILE 349 HG12 0.03 -0.05 0.02 -0.04 1.49 1.46 2ncdA1 ILE 349 HG13 0.01 0.06 -0.29 -0.04 1.21 0.94 2ncdA1 ILE 349 HG23 -0.05 -0.03 -0.14 -0.04 0.93 0.68 2ncdA1 ILE 349 HD13 0.01 0.02 -0.10 -0.04 0.88 0.77 2ncdA1 ARG 350 H -0.07 0.54 0.26 -0.55 8.46 8.63 2ncdA1 ARG 350 HA -0.22 0.24 1.01 -0.75 4.34 4.62 2ncdA1 ARG 350 HB2 -0.15 0.01 0.10 -0.04 1.90 1.81 2ncdA1 ARG 350 HB3 -0.68 -0.08 0.04 -0.04 1.80 1.04 2ncdA1 ARG 350 HG2 -0.16 0.03 0.09 -0.04 1.67 1.59 2ncdA1 ARG 350 HG3 -0.12 0.06 -0.11 -0.04 1.67 1.47 2ncdA1 ARG 350 HD2 -0.03 0.01 -0.37 -0.04 3.22 2.78 2ncdA1 ARG 350 HD3 -0.00 -0.04 -0.10 -0.04 3.22 3.04 2ncdA1 VAL 351 H -0.46 0.18 0.25 -0.55 8.24 7.67 2ncdA1 VAL 351 HA -0.28 0.27 1.10 -0.75 4.13 4.46 2ncdA1 VAL 351 HB -0.16 -0.05 0.19 -0.04 2.12 2.07 2ncdA1 VAL 351 HG13 -0.04 -0.00 -0.06 -0.04 0.97 0.83 2ncdA1 VAL 351 HG23 -0.25 0.01 -0.26 -0.04 0.95 0.41 2ncdA1 PHE 352 H -0.17 0.67 0.38 -0.55 8.34 8.67 2ncdA1 PHE 352 HA -0.02 0.18 1.15 -0.75 4.62 5.18 2ncdA1 PHE 352 HB2 -0.47 -0.08 0.01 -0.04 3.15 2.57 2ncdA1 PHE 352 HB3 0.20 0.07 0.04 -0.04 3.06 3.33 2ncdA1 PHE 352 HD2 -0.45 0.01 -0.07 -0.04 7.28 6.73 2ncdA1 PHE 352 HE2 -0.09 0.06 -0.18 -0.04 7.38 7.14 2ncdA1 PHE 352 HZ -0.03 0.09 -0.08 -0.04 7.32 7.26 2ncdA1 CYS 353 H -0.05 0.63 0.43 -0.55 8.50 8.96 2ncdA1 CYS 353 HA -0.23 0.20 1.06 -0.75 4.58 4.86 2ncdA1 CYS 353 HB2 -2.68 0.03 -0.09 -0.04 2.97 0.18 2ncdA1 CYS 353 HB3 -0.78 -0.05 0.10 -0.04 2.97 2.20 2ncdA1 ARG 354 H 0.02 0.74 0.20 -0.55 8.46 8.86 2ncdA1 ARG 354 HA 0.13 0.28 0.97 -0.75 4.34 4.97 2ncdA1 ARG 354 HB2 0.22 -0.06 -0.25 -0.04 1.90 1.77 2ncdA1 ARG 354 HB3 0.09 -0.10 -0.05 -0.04 1.80 1.69 2ncdA1 ARG 354 HG2 0.01 0.11 -0.37 -0.04 1.67 1.38 2ncdA1 ARG 354 HG3 0.12 0.02 -0.08 -0.04 1.67 1.68 2ncdA1 ARG 354 HD2 -0.05 -0.06 -0.16 -0.04 3.22 2.91 2ncdA1 ARG 354 HD3 0.01 -0.06 -0.19 -0.04 3.22 2.94 2ncdA1 ILE 355 H -0.07 0.55 0.12 -0.55 8.25 8.30 2ncdA1 ILE 355 HA -0.24 0.26 0.88 -0.75 4.18 4.31 2ncdA1 ILE 355 HB -0.32 -0.03 0.12 -0.04 1.89 1.61 2ncdA1 ILE 355 HG12 -1.15 -0.03 -0.14 -0.04 1.49 0.14 2ncdA1 ILE 355 HG13 -0.37 0.02 -0.19 -0.04 1.21 0.62 2ncdA1 ILE 355 HG23 -0.85 0.01 -0.18 -0.04 0.93 -0.13 2ncdA1 ILE 355 HD13 0.00 -0.03 -0.23 -0.04 0.88 0.58 2ncdA1 ARG 356 H -0.20 0.43 0.29 -0.55 8.46 8.43 2ncdA1 ARG 356 HA -0.15 0.16 0.72 -0.75 4.34 4.31 2ncdA1 ARG 356 HB2 -0.18 0.07 0.08 -0.04 1.90 1.82 2ncdA1 ARG 356 HB3 -0.14 -0.08 0.07 -0.04 1.80 1.60 2ncdA1 ARG 356 HG2 -0.10 0.34 0.16 -0.04 1.67 2.02 2ncdA1 ARG 356 HG3 -0.18 -0.13 0.13 -0.04 1.67 1.45 2ncdA1 ARG 356 HD2 -0.10 -0.16 -0.21 -0.04 3.22 2.71 2ncdA1 ARG 356 HD3 -0.04 0.01 -0.09 -0.04 3.22 3.06 2ncdA1 PRO 357 HA -0.17 0.07 0.54 -0.51 4.44 4.37 2ncdA1 PRO 357 HB2 -0.06 0.07 0.03 -0.04 2.28 2.28 2ncdA1 PRO 357 HB3 -0.08 0.01 0.03 -0.04 2.02 1.94 2ncdA1 PRO 357 HG2 -0.11 -0.07 -0.07 -0.04 2.03 1.73 2ncdA1 PRO 357 HG3 -0.08 0.11 0.09 -0.04 2.03 2.10 2ncdA1 PRO 357 HD2 -0.19 -0.03 0.21 -0.04 3.68 3.63 2ncdA1 PRO 357 HD3 -0.13 0.36 0.33 -0.04 3.65 4.16 2ncdA1 PRO 358 HA 0.17 0.01 0.60 -0.51 4.44 4.71 2ncdA1 PRO 358 HB2 0.14 0.08 -0.07 -0.04 2.28 2.39 2ncdA1 PRO 358 HB3 0.43 0.02 0.05 -0.04 2.02 2.48 2ncdA1 PRO 358 HG2 0.06 0.05 0.06 -0.04 2.03 2.16 2ncdA1 PRO 358 HG3 -0.07 0.03 0.04 -0.04 2.03 1.99 2ncdA1 PRO 358 HD2 -0.02 0.08 0.19 -0.04 3.68 3.89 2ncdA1 PRO 358 HD3 -0.10 0.11 0.22 -0.04 3.65 3.84 2ncdA1 LEU 359 H 0.13 0.06 0.09 -0.55 8.37 8.11 2ncdA1 LEU 359 HA -0.00 0.15 0.38 -0.75 4.35 4.13 2ncdA1 LEU 359 HB2 0.03 -0.02 -0.01 -0.04 1.64 1.60 2ncdA1 LEU 359 HB3 0.01 -0.16 0.11 -0.04 1.64 1.55 2ncdA1 LEU 359 HG -0.00 0.11 0.02 -0.04 1.64 1.73 2ncdA1 LEU 359 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2ncdA1 LEU 359 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 2ncdA1 GLU 360 H 0.01 0.15 0.14 -0.55 8.60 8.35 2ncdA1 GLU 360 HA 0.02 0.19 0.46 -0.75 4.29 4.20 2ncdA1 GLU 360 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 2ncdA1 GLU 360 HB3 0.01 -0.05 0.16 -0.04 1.99 2.06 2ncdA1 GLU 360 HG2 0.00 0.00 -0.08 -0.04 2.34 2.22 2ncdA1 GLU 360 HG3 0.01 -0.02 -0.11 -0.04 2.34 2.17 2ncdA1 SER 361 H 0.00 0.08 -0.09 -0.55 8.46 7.91 2ncdA1 SER 361 HA -0.00 0.13 0.44 -0.75 4.49 4.30 2ncdA1 SER 361 HB2 -0.01 0.05 0.16 -0.04 3.95 4.10 2ncdA1 SER 361 HB3 -0.00 0.02 0.09 -0.04 3.93 3.99 2ncdA1 GLU 362 H 0.02 0.38 -1.10 -0.55 8.60 7.35 2ncdA1 GLU 362 HA -0.06 0.18 0.81 -0.75 4.29 4.46 2ncdA1 GLU 362 HB2 0.11 0.12 -0.05 -0.04 2.09 2.24 2ncdA1 GLU 362 HB3 -0.15 -0.01 0.14 -0.04 1.99 1.93 2ncdA1 GLU 362 HG2 -0.11 0.09 -0.13 -0.04 2.34 2.15 2ncdA1 GLU 362 HG3 -0.00 -0.16 -0.42 -0.04 2.34 1.72 2ncdA1 GLU 363 H 0.02 0.37 -0.05 -0.55 8.60 8.39 2ncdA1 GLU 363 HA 0.05 0.10 0.36 -0.75 4.29 4.05 2ncdA1 GLU 363 HB2 0.02 0.20 0.22 -0.04 2.09 2.49 2ncdA1 GLU 363 HB3 0.02 -0.05 0.02 -0.04 1.99 1.93 2ncdA1 GLU 363 HG2 0.03 0.01 0.11 -0.04 2.34 2.45 2ncdA1 GLU 363 HG3 0.02 0.00 0.07 -0.04 2.34 2.40 2ncdA1 ASN 364 H -0.00 0.03 -0.52 -0.55 8.53 7.49 2ncdA1 ASN 364 HA 0.02 0.23 0.74 -0.75 4.76 5.00 2ncdA1 ASN 364 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.80 2ncdA1 ASN 364 HB3 -0.00 -0.02 0.13 -0.04 2.79 2.87 2ncdA1 ASN 364 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 2ncdA1 ASN 364 HD22 -0.00 -0.00 -0.03 -0.04 7.74 7.67 2ncdA1 ARG 365 H -0.01 0.80 -0.27 -0.55 8.46 8.43 2ncdA1 ARG 365 HA -0.08 0.03 0.76 -0.75 4.34 4.30 2ncdA1 ARG 365 HB2 -0.30 -0.06 0.09 -0.04 1.90 1.59 2ncdA1 ARG 365 HB3 -0.43 0.10 0.17 -0.04 1.80 1.61 2ncdA1 ARG 365 HG2 -0.64 -0.00 -0.13 -0.04 1.67 0.85 2ncdA1 ARG 365 HG3 -0.31 -0.03 0.04 -0.04 1.67 1.33 2ncdA1 ARG 365 HD2 -0.55 0.02 0.01 -0.04 3.22 2.65 2ncdA1 ARG 365 HD3 -2.06 0.00 0.00 -0.04 3.22 1.13 2ncdA1 MET 366 H 0.04 0.11 0.15 -0.55 8.47 8.22 2ncdA1 MET 366 HA 0.13 0.12 0.41 -0.75 4.52 4.43 2ncdA1 MET 366 HB2 0.07 -0.06 0.18 -0.04 2.15 2.30 2ncdA1 MET 366 HB3 0.10 -0.04 -0.03 -0.04 2.03 2.01 2ncdA1 MET 366 HG2 0.06 0.07 0.03 -0.04 2.63 2.75 2ncdA1 MET 366 HG3 0.04 -0.02 0.05 -0.04 2.56 2.60 2ncdA1 MET 366 HE3 0.05 0.01 0.02 -0.04 2.10 2.14 2ncdA1 CYS 367 H 0.18 0.23 0.26 -0.55 8.50 8.62 2ncdA1 CYS 367 HA 0.31 -0.08 1.06 -0.75 4.58 5.11 2ncdA1 CYS 367 HB2 0.19 -0.04 0.14 -0.04 2.97 3.22 2ncdA1 CYS 367 HB3 0.27 0.23 0.14 -0.04 2.97 3.56 2ncdA1 CYS 368 H 0.28 0.31 0.13 -0.55 8.50 8.67 2ncdA1 CYS 368 HA 0.04 0.02 0.62 -0.75 4.58 4.51 2ncdA1 CYS 368 HB2 -0.16 0.14 -0.00 -0.04 2.97 2.91 2ncdA1 CYS 368 HB3 0.06 -0.21 0.07 -0.04 2.97 2.84 2ncdA1 THR 369 H -0.11 0.42 0.22 -0.55 8.28 8.26 2ncdA1 THR 369 HA 0.06 0.16 0.76 -0.75 4.39 4.61 2ncdA1 THR 369 HB 0.01 0.03 0.07 -0.04 4.32 4.39 2ncdA1 THR 369 HG23 -0.04 0.04 0.08 -0.04 1.22 1.26 2ncdA1 TRP 370 H 0.24 0.20 0.22 -0.55 7.97 8.08 2ncdA1 TRP 370 HA -0.12 0.34 1.10 -0.75 4.62 5.18 2ncdA1 TRP 370 HB2 0.02 -0.03 0.11 -0.04 3.23 3.29 2ncdA1 TRP 370 HB3 -0.37 0.02 -0.03 -0.04 3.23 2.80 2ncdA1 TRP 370 HD1 0.01 0.14 -0.03 -0.04 7.22 7.30 2ncdA1 TRP 370 HE1 -0.02 0.15 0.05 -0.04 10.20 10.34 2ncdA1 TRP 370 HE3 -0.21 0.05 -0.08 -0.04 7.59 7.31 2ncdA1 TRP 370 HZ2 -0.03 0.05 -0.07 -0.04 7.44 7.35 2ncdA1 TRP 370 HZ3 0.01 -0.01 -0.22 -0.04 7.13 6.87 2ncdA1 TRP 370 HH2 -0.04 -0.03 -0.17 -0.04 7.19 6.92 2ncdA1 THR 371 H -0.14 0.67 0.33 -0.55 8.28 8.60 2ncdA1 THR 371 HA -0.09 0.14 0.91 -0.75 4.39 4.60 2ncdA1 THR 371 HB -0.15 -0.04 0.06 -0.04 4.32 4.14 2ncdA1 THR 371 HG23 -0.46 0.00 -0.19 -0.04 1.22 0.53 2ncdA1 TYR 372 H 0.06 0.19 0.10 -0.55 8.29 8.09 2ncdA1 TYR 372 HA 0.08 0.22 1.02 -0.75 4.56 5.13 2ncdA1 TYR 372 HB2 0.09 -0.04 0.18 -0.04 3.06 3.25 2ncdA1 TYR 372 HB3 0.10 0.14 0.01 -0.04 2.98 3.19 2ncdA1 TYR 372 HD2 0.10 0.05 -0.09 -0.04 7.15 7.17 2ncdA1 TYR 372 HE2 -0.08 0.03 -0.13 -0.04 6.85 6.64 2ncdA1 HIS 373 H 0.13 0.64 0.20 -0.55 8.41 8.84 2ncdA1 HIS 373 HA 0.08 0.02 0.69 -0.75 4.63 4.67 2ncdA1 HIS 373 HB2 0.06 0.02 0.09 -0.04 3.26 3.40 2ncdA1 HIS 373 HB3 0.04 -0.03 -0.02 -0.04 3.20 3.15 2ncdA1 HIS 373 HD2 0.02 0.02 -0.32 -0.04 6.97 6.65 2ncdA1 HIS 373 HE1 0.00 -0.01 -0.09 -0.04 7.75 7.61 2ncdA1 ASP 374 H 0.12 0.13 0.17 -0.55 8.40 8.27 2ncdA1 ASP 374 HA 0.07 0.04 0.35 -0.75 4.63 4.33 2ncdA1 ASP 374 HB2 0.09 -0.01 -0.20 -0.04 2.71 2.55 2ncdA1 ASP 374 HB3 0.08 -0.09 0.27 -0.04 2.70 2.92 2ncdA1 GLU 375 H 0.05 0.10 0.24 -0.55 8.60 8.44 2ncdA1 GLU 375 HA 0.04 0.23 0.90 -0.75 4.29 4.71 2ncdA1 GLU 375 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 2ncdA1 GLU 375 HB3 -0.03 0.03 0.17 -0.04 1.99 2.12 2ncdA1 GLU 375 HG2 0.01 -0.09 -0.04 -0.04 2.34 2.18 2ncdA1 GLU 375 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 2ncdA1 SER 376 H 0.09 0.09 0.11 -0.55 8.46 8.20 2ncdA1 SER 376 HA 0.13 0.09 1.04 -0.75 4.49 4.99 2ncdA1 SER 376 HB2 0.10 0.37 0.23 -0.04 3.95 4.61 2ncdA1 SER 376 HB3 0.07 0.13 -0.19 -0.04 3.93 3.89 2ncdA1 THR 377 H 0.18 0.43 0.04 -0.55 8.28 8.38 2ncdA1 THR 377 HA 0.22 0.37 1.20 -0.75 4.39 5.42 2ncdA1 THR 377 HB 0.16 0.03 0.10 -0.04 4.32 4.57 2ncdA1 THR 377 HG23 0.10 -0.02 -0.21 -0.04 1.22 1.04 2ncdA1 VAL 378 H 0.35 0.65 0.35 -0.55 8.24 9.04 2ncdA1 VAL 378 HA 0.14 0.24 1.16 -0.75 4.13 4.92 2ncdA1 VAL 378 HB 0.27 -0.02 -0.15 -0.04 2.12 2.18 2ncdA1 VAL 378 HG13 0.51 -0.00 -0.10 -0.04 0.97 1.33 2ncdA1 VAL 378 HG23 0.20 0.01 -0.09 -0.04 0.95 1.02 2ncdA1 GLU 379 H 0.01 0.59 0.43 -0.55 8.60 9.09 2ncdA1 GLU 379 HA 0.08 0.35 1.14 -0.75 4.29 5.11 2ncdA1 GLU 379 HB2 0.21 -0.04 -0.13 -0.04 2.09 2.09 2ncdA1 GLU 379 HB3 0.02 -0.10 0.03 -0.04 1.99 1.90 2ncdA1 GLU 379 HG2 -0.03 0.07 -0.01 -0.04 2.34 2.32 2ncdA1 GLU 379 HG3 -0.02 -0.01 -0.19 -0.04 2.34 2.08 2ncdA1 LEU 380 H -0.09 0.59 0.35 -0.55 8.37 8.67 2ncdA1 LEU 380 HA -0.61 0.41 0.96 -0.75 4.35 4.36 2ncdA1 LEU 380 HB2 -1.66 0.00 -0.02 -0.04 1.64 -0.08 2ncdA1 LEU 380 HB3 -1.10 -0.01 -0.22 -0.04 1.64 0.28 2ncdA1 LEU 380 HG -0.22 -0.06 -0.32 -0.04 1.64 1.00 2ncdA1 LEU 380 HD13 -0.60 -0.01 -0.13 -0.04 0.93 0.14 2ncdA1 LEU 380 HD23 -0.08 0.03 -0.03 -0.04 0.89 0.77 2ncdA1 GLN 381 H -0.26 0.53 0.24 -0.55 8.47 8.44 2ncdA1 GLN 381 HA 0.08 0.15 0.90 -0.75 4.36 4.73 2ncdA1 GLN 381 HB2 -0.06 0.06 -0.04 -0.04 2.15 2.06 2ncdA1 GLN 381 HB3 -0.03 0.02 0.06 -0.04 2.02 2.02 2ncdA1 GLN 381 HG2 -0.07 -0.00 -0.38 -0.04 2.40 1.90 2ncdA1 GLN 381 HG3 -0.10 0.04 -0.02 -0.04 2.39 2.27 2ncdA1 GLN 381 HE21 -0.02 0.01 -0.09 -0.04 6.97 6.83 2ncdA1 GLN 381 HE22 -0.03 0.01 -0.17 -0.04 7.69 7.45 2ncdA1 SER 382 H -0.23 0.17 0.08 -0.55 8.46 7.94 2ncdA1 SER 382 HA -0.40 0.01 0.44 -0.75 4.49 3.78 2ncdA1 SER 382 HB2 -1.44 0.10 0.10 -0.04 3.95 2.67 2ncdA1 SER 382 HB3 -0.43 0.03 0.02 -0.04 3.93 3.52 2ncdA1 ILE 383 H -0.12 0.11 0.21 -0.55 8.25 7.90 2ncdA1 ILE 383 HA -0.06 0.24 0.66 -0.75 4.18 4.26 2ncdA1 ILE 383 HB -0.01 0.02 0.13 -0.04 1.89 1.99 2ncdA1 ILE 383 HG12 -0.03 -0.13 0.12 -0.04 1.49 1.42 2ncdA1 ILE 383 HG13 -0.02 -0.01 -0.11 -0.04 1.21 1.03 2ncdA1 ILE 383 HG23 0.01 0.02 0.09 -0.04 0.93 1.01 2ncdA1 ILE 383 HD13 0.04 0.05 -0.07 -0.04 0.88 0.86 2ncdA1 ASP 384 H -0.16 -0.01 -0.22 -0.55 8.40 7.46 2ncdA1 ASP 384 HA -0.06 0.13 0.52 -0.75 4.63 4.46 2ncdA1 ASP 384 HB2 -0.09 0.08 0.10 -0.04 2.71 2.76 2ncdA1 ASP 384 HB3 -0.16 -0.02 0.16 -0.04 2.70 2.63 2ncdA1 ALA 385 H -0.05 0.31 0.20 -0.55 8.40 8.32 2ncdA1 ALA 385 HA -0.05 0.08 0.21 -0.75 4.34 3.83 2ncdA1 ALA 385 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 2ncdA1 GLN 386 H -0.04 -0.00 -0.39 -0.55 8.47 7.49 2ncdA1 GLN 386 HA -0.03 0.14 0.39 -0.75 4.36 4.10 2ncdA1 GLN 386 HB2 -0.03 -0.05 0.06 -0.04 2.15 2.09 2ncdA1 GLN 386 HB3 -0.04 -0.02 -0.01 -0.04 2.02 1.91 2ncdA1 GLN 386 HG2 -0.02 -0.00 -0.02 -0.04 2.40 2.32 2ncdA1 GLN 386 HG3 -0.02 0.05 -0.08 -0.04 2.39 2.30 2ncdA1 GLN 386 HE21 -0.02 0.03 -0.04 -0.04 6.97 6.91 2ncdA1 GLN 386 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 2ncdA1 ALA 387 H -0.07 0.02 -0.12 -0.55 8.40 7.68 2ncdA1 ALA 387 HA -0.05 0.12 0.31 -0.75 4.34 3.97 2ncdA1 ALA 387 HB3 -0.13 -0.00 0.05 -0.04 1.41 1.29 2ncdA1 LYS 388 H -0.11 0.56 -0.16 -0.55 8.42 8.16 2ncdA1 LYS 388 HA -0.09 -0.03 0.33 -0.75 4.32 3.78 2ncdA1 LYS 388 HB2 -0.11 0.07 -0.06 -0.04 1.87 1.73 2ncdA1 LYS 388 HB3 -0.07 0.06 -0.04 -0.04 1.79 1.70 2ncdA1 LYS 388 HG2 -0.04 0.03 -0.21 -0.04 1.46 1.20 2ncdA1 LYS 388 HG3 -0.04 -0.07 -0.05 -0.04 1.46 1.25 2ncdA1 LYS 388 HD2 -0.05 -0.08 -0.04 -0.04 1.69 1.47 2ncdA1 LYS 388 HD3 -0.07 0.17 -0.09 -0.04 1.68 1.65 2ncdA1 LYS 388 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.83 2ncdA1 LYS 388 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 2ncdA1 SER 389 H -0.04 0.40 -0.42 -0.55 8.46 7.86 2ncdA1 SER 389 HA -0.02 0.04 0.57 -0.75 4.49 4.32 2ncdA1 SER 389 HB2 -0.02 -0.05 0.17 -0.04 3.95 4.01 2ncdA1 SER 389 HB3 -0.03 0.01 0.11 -0.04 3.93 3.98 2ncdA1 LYS 390 H -0.02 0.35 -0.60 -0.55 8.42 7.60 2ncdA1 LYS 390 HA -0.01 0.12 0.72 -0.75 4.32 4.39 2ncdA1 LYS 390 HB2 -0.02 0.02 0.04 -0.04 1.87 1.87 2ncdA1 LYS 390 HB3 -0.01 -0.07 0.16 -0.04 1.79 1.84 2ncdA1 LYS 390 HG2 -0.02 0.23 -0.58 -0.04 1.46 1.06 2ncdA1 LYS 390 HG3 -0.02 0.22 -0.15 -0.04 1.46 1.47 2ncdA1 LYS 390 HD2 -0.01 -0.09 -0.04 -0.04 1.69 1.51 2ncdA1 LYS 390 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.65 2ncdA1 LYS 390 HE2 -0.01 -0.08 -0.03 -0.04 2.99 2.82 2ncdA1 LYS 390 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.90 2ncdA1 MET 391 H -0.01 0.04 0.16 -0.55 8.47 8.12 2ncdA1 MET 391 HA 0.02 0.21 1.02 -0.75 4.52 5.01 2ncdA1 MET 391 HB2 0.07 0.04 0.05 -0.04 2.15 2.28 2ncdA1 MET 391 HB3 0.04 -0.05 -0.06 -0.04 2.03 1.92 2ncdA1 MET 391 HG2 -0.01 0.10 0.04 -0.04 2.63 2.73 2ncdA1 MET 391 HG3 0.03 0.12 0.01 -0.04 2.56 2.68 2ncdA1 MET 391 HE3 0.07 -0.01 -0.09 -0.04 2.10 2.02 2ncdA1 GLY 392 H -0.01 0.04 0.18 -0.55 8.43 8.10 2ncdA1 GLY 392 HA2 -0.02 -0.05 0.40 -0.51 4.01 3.84 2ncdA1 GLY 392 HA3 -0.02 0.15 0.48 -0.51 4.01 4.12 2ncdA1 GLN 393 H -0.04 0.05 0.12 -0.55 8.47 8.06 2ncdA1 GLN 393 HA -0.04 -0.07 0.33 -0.75 4.36 3.83 2ncdA1 GLN 393 HB2 -0.06 -0.01 0.14 -0.04 2.15 2.17 2ncdA1 GLN 393 HB3 -0.11 0.04 -0.05 -0.04 2.02 1.85 2ncdA1 GLN 393 HG2 -0.04 -0.02 0.00 -0.04 2.40 2.30 2ncdA1 GLN 393 HG3 -0.04 -0.01 0.03 -0.04 2.39 2.33 2ncdA1 GLN 393 HE21 -0.10 0.02 -0.05 -0.04 6.97 6.80 2ncdA1 GLN 393 HE22 -0.07 -0.01 -0.01 -0.04 7.69 7.56 2ncdA1 GLN 394 H -0.07 0.14 0.09 -0.55 8.47 8.08 2ncdA1 GLN 394 HA -0.28 0.22 0.87 -0.75 4.36 4.41 2ncdA1 GLN 394 HB2 0.01 0.20 0.38 -0.04 2.15 2.70 2ncdA1 GLN 394 HB3 0.10 -0.06 0.13 -0.04 2.02 2.15 2ncdA1 GLN 394 HG2 0.10 0.04 -0.08 -0.04 2.40 2.42 2ncdA1 GLN 394 HG3 0.22 -0.14 0.01 -0.04 2.39 2.43 2ncdA1 GLN 394 HE21 0.05 -0.02 -0.04 -0.04 6.97 6.92 2ncdA1 GLN 394 HE22 0.07 0.19 -0.16 -0.04 7.69 7.74 2ncdA1 ILE 395 H -0.57 0.34 -0.03 -0.55 8.25 7.44 2ncdA1 ILE 395 HA -0.17 0.28 1.08 -0.75 4.18 4.61 2ncdA1 ILE 395 HB -0.11 -0.07 -0.11 -0.04 1.89 1.56 2ncdA1 ILE 395 HG12 -0.16 0.00 -0.29 -0.04 1.49 1.01 2ncdA1 ILE 395 HG13 -0.03 0.12 -0.10 -0.04 1.21 1.16 2ncdA1 ILE 395 HG23 -0.21 -0.01 -0.07 -0.04 0.93 0.60 2ncdA1 ILE 395 HD13 -0.24 -0.02 -0.13 -0.04 0.88 0.44 2ncdA1 PHE 396 H 0.17 0.66 0.35 -0.55 8.34 8.97 2ncdA1 PHE 396 HA -0.13 0.19 0.91 -0.75 4.62 4.84 2ncdA1 PHE 396 HB2 0.00 -0.06 -0.07 -0.04 3.15 2.98 2ncdA1 PHE 396 HB3 -0.33 0.10 0.02 -0.04 3.06 2.82 2ncdA1 PHE 396 HD2 0.01 0.08 -0.14 -0.04 7.28 7.20 2ncdA1 PHE 396 HE2 -0.03 0.01 -0.18 -0.04 7.38 7.13 2ncdA1 PHE 396 HZ -0.06 -0.04 -0.08 -0.04 7.32 7.11 2ncdA1 SER 397 H -0.22 0.23 0.19 -0.55 8.46 8.12 2ncdA1 SER 397 HA 0.05 0.33 1.24 -0.75 4.49 5.35 2ncdA1 SER 397 HB2 -0.12 -0.02 0.07 -0.04 3.95 3.84 2ncdA1 SER 397 HB3 -0.03 0.10 0.08 -0.04 3.93 4.04 2ncdA1 PHE 398 H 0.21 0.70 0.35 -0.55 8.34 9.05 2ncdA1 PHE 398 HA -0.09 0.17 0.86 -0.75 4.62 4.81 2ncdA1 PHE 398 HB2 0.02 -0.06 -0.11 -0.04 3.15 2.96 2ncdA1 PHE 398 HB3 -0.10 0.29 0.21 -0.04 3.06 3.41 2ncdA1 PHE 398 HD2 -0.00 0.05 -0.26 -0.04 7.28 7.03 2ncdA1 PHE 398 HE2 0.05 -0.03 -0.16 -0.04 7.38 7.20 2ncdA1 PHE 398 HZ -0.07 -0.05 -0.11 -0.04 7.32 7.04 2ncdA1 ASP 399 H -0.10 0.45 0.39 -0.55 8.40 8.58 2ncdA1 ASP 399 HA -0.03 0.09 0.53 -0.75 4.63 4.47 2ncdA1 ASP 399 HB2 -0.69 -0.03 0.16 -0.04 2.71 2.11 2ncdA1 ASP 399 HB3 -0.08 0.04 0.10 -0.04 2.70 2.72 2ncdA1 GLN 400 H 0.17 0.17 -0.01 -0.55 8.47 8.26 2ncdA1 GLN 400 HA 0.05 0.18 0.48 -0.75 4.36 4.31 2ncdA1 GLN 400 HB2 0.22 0.13 -0.19 -0.04 2.15 2.26 2ncdA1 GLN 400 HB3 0.29 -0.11 -0.05 -0.04 2.02 2.11 2ncdA1 GLN 400 HG2 -1.11 -0.08 -0.18 -0.04 2.40 0.99 2ncdA1 GLN 400 HG3 -0.33 0.13 0.12 -0.04 2.39 2.27 2ncdA1 GLN 400 HE21 -0.05 -0.02 -0.03 -0.04 6.97 6.83 2ncdA1 GLN 400 HE22 -0.20 -0.03 -0.07 -0.04 7.69 7.35 2ncdA1 VAL 401 H -0.07 0.82 0.37 -0.55 8.24 8.81 2ncdA1 VAL 401 HA -0.08 0.08 1.04 -0.75 4.13 4.42 2ncdA1 VAL 401 HB 0.11 0.10 -0.12 -0.04 2.12 2.16 2ncdA1 VAL 401 HG13 0.18 -0.03 -0.40 -0.04 0.97 0.68 2ncdA1 VAL 401 HG23 0.21 -0.03 -0.37 -0.04 0.95 0.72 2ncdA1 PHE 402 H 0.13 1.03 0.34 -0.55 8.34 9.29 2ncdA1 PHE 402 HA 0.03 0.07 0.92 -0.75 4.62 4.87 2ncdA1 PHE 402 HB2 0.04 0.04 0.22 -0.04 3.15 3.41 2ncdA1 PHE 402 HB3 0.02 0.01 -0.01 -0.04 3.06 3.04 2ncdA1 PHE 402 HD2 0.06 -0.00 -0.11 -0.04 7.28 7.19 2ncdA1 PHE 402 HE2 -0.27 0.01 -0.15 -0.04 7.38 6.93 2ncdA1 PHE 402 HZ -0.26 0.03 -0.09 -0.04 7.32 6.95 2ncdA1 HIS 403 H 0.09 0.15 0.16 -0.55 8.41 8.27 2ncdA1 HIS 403 HA -0.34 0.12 0.42 -0.75 4.63 4.08 2ncdA1 HIS 403 HB2 -0.30 0.10 0.12 -0.04 3.26 3.14 2ncdA1 HIS 403 HB3 -0.15 -0.08 0.10 -0.04 3.20 3.02 2ncdA1 HIS 403 HD2 -0.91 0.04 0.01 -0.04 6.97 6.06 2ncdA1 HIS 403 HE1 -0.14 0.03 -0.02 -0.04 7.75 7.58 2ncdA1 PRO 404 HA -0.13 0.42 0.53 -0.51 4.44 4.76 2ncdA1 PRO 404 HB2 -0.17 -0.04 -0.12 -0.04 2.28 1.90 2ncdA1 PRO 404 HB3 -0.29 0.12 -0.45 -0.04 2.02 1.37 2ncdA1 PRO 404 HG2 -0.62 -0.03 0.02 -0.04 2.03 1.36 2ncdA1 PRO 404 HG3 -0.46 0.04 -0.02 -0.04 2.03 1.55 2ncdA1 PRO 404 HD2 -1.67 0.01 0.20 -0.04 3.68 2.18 2ncdA1 PRO 404 HD3 -0.47 0.15 0.16 -0.04 3.65 3.44 2ncdA1 LEU 405 H 0.53 -0.03 -0.55 -0.55 8.37 7.78 2ncdA1 LEU 405 HA 0.03 0.17 0.67 -0.75 4.35 4.46 2ncdA1 LEU 405 HB2 0.04 -0.06 -0.01 -0.04 1.64 1.57 2ncdA1 LEU 405 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.53 2ncdA1 LEU 405 HG -0.00 -0.00 0.03 -0.04 1.64 1.62 2ncdA1 LEU 405 HD13 0.05 0.02 -0.11 -0.04 0.93 0.85 2ncdA1 LEU 405 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.81 2ncdA1 SER 406 H 0.09 0.69 -0.22 -0.55 8.46 8.48 2ncdA1 SER 406 HA 0.05 -0.05 0.44 -0.75 4.49 4.18 2ncdA1 SER 406 HB2 0.24 -0.09 0.11 -0.04 3.95 4.16 2ncdA1 SER 406 HB3 0.18 0.04 0.13 -0.04 3.93 4.24 2ncdA1 SER 407 H 0.04 0.01 0.18 -0.55 8.46 8.15 2ncdA1 SER 407 HA 0.02 0.33 0.81 -0.75 4.49 4.89 2ncdA1 SER 407 HB2 0.01 0.04 0.18 -0.04 3.95 4.13 2ncdA1 SER 407 HB3 0.01 0.15 0.11 -0.04 3.93 4.16 2ncdA1 GLN 408 H -0.02 0.23 0.15 -0.55 8.47 8.29 2ncdA1 GLN 408 HA -0.11 0.13 0.40 -0.75 4.36 4.03 2ncdA1 GLN 408 HB2 -0.09 -0.07 0.05 -0.04 2.15 2.00 2ncdA1 GLN 408 HB3 -0.16 0.20 0.02 -0.04 2.02 2.04 2ncdA1 GLN 408 HG2 -0.03 -0.08 0.02 -0.04 2.40 2.26 2ncdA1 GLN 408 HG3 -0.19 0.04 -0.14 -0.04 2.39 2.06 2ncdA1 GLN 408 HE21 -0.79 0.39 0.01 -0.04 6.97 6.54 2ncdA1 GLN 408 HE22 -0.59 0.23 -0.25 -0.04 7.69 7.04 2ncdA1 SER 409 H -0.02 0.05 -0.12 -0.55 8.46 7.83 2ncdA1 SER 409 HA 0.04 0.13 0.43 -0.75 4.49 4.34 2ncdA1 SER 409 HB2 0.00 0.05 0.08 -0.04 3.95 4.04 2ncdA1 SER 409 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 2ncdA1 ASP 410 H 0.01 -0.03 -0.33 -0.55 8.40 7.50 2ncdA1 ASP 410 HA 0.06 0.06 0.32 -0.75 4.63 4.32 2ncdA1 ASP 410 HB2 0.02 0.33 0.17 -0.04 2.71 3.19 2ncdA1 ASP 410 HB3 0.20 0.07 -0.02 -0.04 2.70 2.91 2ncdA1 ILE 411 H -0.14 0.30 -0.44 -0.55 8.25 7.41 2ncdA1 ILE 411 HA -0.58 0.10 0.42 -0.75 4.18 3.36 2ncdA1 ILE 411 HB -0.27 0.09 0.05 -0.04 1.89 1.72 2ncdA1 ILE 411 HG12 -0.50 -0.03 -0.10 -0.04 1.49 0.83 2ncdA1 ILE 411 HG13 -1.42 -0.01 -0.10 -0.04 1.21 -0.36 2ncdA1 ILE 411 HG23 -0.45 -0.01 -0.19 -0.04 0.93 0.23 2ncdA1 ILE 411 HD13 -0.28 0.01 -0.16 -0.04 0.88 0.42 2ncdA1 PHE 412 H 0.07 0.38 -0.24 -0.55 8.34 8.00 2ncdA1 PHE 412 HA -0.07 0.04 0.56 -0.75 4.62 4.39 2ncdA1 PHE 412 HB2 -0.09 0.11 0.06 -0.04 3.15 3.19 2ncdA1 PHE 412 HB3 -0.06 0.08 0.09 -0.04 3.06 3.12 2ncdA1 PHE 412 HD2 -0.05 0.02 -0.03 -0.04 7.28 7.18 2ncdA1 PHE 412 HE2 -0.03 0.02 -0.11 -0.04 7.38 7.22 2ncdA1 PHE 412 HZ -0.02 0.03 -0.18 -0.04 7.32 7.11 2ncdA1 GLU 413 H 0.01 0.46 -0.23 -0.55 8.60 8.30 2ncdA1 GLU 413 HA -0.14 -0.01 0.33 -0.75 4.29 3.72 2ncdA1 GLU 413 HB2 0.02 0.22 0.09 -0.04 2.09 2.38 2ncdA1 GLU 413 HB3 -0.01 0.02 -0.07 -0.04 1.99 1.89 2ncdA1 GLU 413 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 2ncdA1 GLU 413 HG3 0.01 -0.03 -0.00 -0.04 2.34 2.28 2ncdA1 MET 414 H -0.07 0.19 -0.77 -0.55 8.47 7.27 2ncdA1 MET 414 HA -0.07 0.13 0.54 -0.75 4.52 4.37 2ncdA1 MET 414 HB2 -0.11 0.02 0.01 -0.04 2.15 2.04 2ncdA1 MET 414 HB3 -0.15 0.02 -0.10 -0.04 2.03 1.76 2ncdA1 MET 414 HG2 -1.64 -0.05 -0.07 -0.04 2.63 0.83 2ncdA1 MET 414 HG3 -0.16 0.02 0.03 -0.04 2.56 2.41 2ncdA1 MET 414 HE3 -0.01 -0.02 -0.20 -0.04 2.10 1.83 2ncdA1 VAL 415 H -0.15 0.26 -0.17 -0.55 8.24 7.63 2ncdA1 VAL 415 HA 0.01 0.16 0.70 -0.75 4.13 4.25 2ncdA1 VAL 415 HB -0.03 0.02 0.12 -0.04 2.12 2.19 2ncdA1 VAL 415 HG13 0.10 -0.02 -0.16 -0.04 0.97 0.85 2ncdA1 VAL 415 HG23 0.22 0.03 -0.05 -0.04 0.95 1.11 2ncdA1 SER 416 H -0.74 0.68 0.08 -0.55 8.46 7.93 2ncdA1 SER 416 HA -0.42 -0.05 0.29 -0.75 4.49 3.57 2ncdA1 SER 416 HB2 -0.29 -0.05 -0.01 -0.04 3.95 3.56 2ncdA1 SER 416 HB3 -1.06 0.00 0.03 -0.04 3.93 2.87 2ncdA1 PRO 417 HA 0.08 0.03 0.41 -0.51 4.44 4.45 2ncdA1 PRO 417 HB2 -0.02 0.09 -0.10 -0.04 2.28 2.20 2ncdA1 PRO 417 HB3 0.02 0.01 0.03 -0.04 2.02 2.04 2ncdA1 PRO 417 HG2 -0.05 0.12 -0.03 -0.04 2.03 2.04 2ncdA1 PRO 417 HG3 -0.05 -0.02 -0.01 -0.04 2.03 1.91 2ncdA1 PRO 417 HD2 -0.11 0.19 -0.79 -0.04 3.68 2.93 2ncdA1 PRO 417 HD3 -0.18 0.12 -0.19 -0.04 3.65 3.36 2ncdA1 LEU 418 H -0.03 0.56 -0.34 -0.55 8.37 8.01 2ncdA1 LEU 418 HA 0.05 0.07 0.49 -0.75 4.35 4.21 2ncdA1 LEU 418 HB2 0.01 0.18 0.08 -0.04 1.64 1.87 2ncdA1 LEU 418 HB3 0.02 -0.06 0.00 -0.04 1.64 1.57 2ncdA1 LEU 418 HG 0.02 0.12 0.02 -0.04 1.64 1.76 2ncdA1 LEU 418 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.83 2ncdA1 LEU 418 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.72 2ncdA1 ILE 419 H -0.04 0.39 -0.26 -0.55 8.25 7.80 2ncdA1 ILE 419 HA -0.02 0.03 0.40 -0.75 4.18 3.83 2ncdA1 ILE 419 HB -0.03 0.17 0.07 -0.04 1.89 2.05 2ncdA1 ILE 419 HG12 -0.02 0.04 -0.12 -0.04 1.49 1.34 2ncdA1 ILE 419 HG13 0.14 -0.04 -0.05 -0.04 1.21 1.21 2ncdA1 ILE 419 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.72 2ncdA1 ILE 419 HD13 0.04 -0.02 -0.16 -0.04 0.88 0.70 2ncdA1 GLN 420 H -0.04 0.35 -0.29 -0.55 8.47 7.95 2ncdA1 GLN 420 HA -0.10 0.03 0.34 -0.75 4.36 3.87 2ncdA1 GLN 420 HB2 -0.15 -0.03 0.05 -0.04 2.15 1.97 2ncdA1 GLN 420 HB3 -0.25 0.25 0.10 -0.04 2.02 2.08 2ncdA1 GLN 420 HG2 -0.65 -0.01 -0.06 -0.04 2.40 1.64 2ncdA1 GLN 420 HG3 -0.56 0.02 -0.30 -0.04 2.39 1.50 2ncdA1 GLN 420 HE21 0.09 0.03 -0.10 -0.04 6.97 6.95 2ncdA1 GLN 420 HE22 -0.11 -0.01 -0.10 -0.04 7.69 7.42 2ncdA1 SER 421 H 0.05 0.27 -0.32 -0.55 8.46 7.91 2ncdA1 SER 421 HA 0.10 0.04 0.30 -0.75 4.49 4.18 2ncdA1 SER 421 HB2 0.06 0.16 0.13 -0.04 3.95 4.26 2ncdA1 SER 421 HB3 0.04 -0.00 -0.09 -0.04 3.93 3.84 2ncdA1 ALA 422 H 0.01 0.44 -0.26 -0.55 8.40 8.05 2ncdA1 ALA 422 HA 0.03 0.43 0.53 -0.75 4.34 4.59 2ncdA1 ALA 422 HB3 -0.04 0.00 0.03 -0.04 1.41 1.36 2ncdA1 LEU 423 H -0.10 0.39 -0.38 -0.55 8.37 7.73 2ncdA1 LEU 423 HA -0.32 -0.02 0.35 -0.75 4.35 3.61 2ncdA1 LEU 423 HB2 -0.15 0.18 0.13 -0.04 1.64 1.76 2ncdA1 LEU 423 HB3 -0.38 -0.04 -0.04 -0.04 1.64 1.14 2ncdA1 LEU 423 HG -0.24 0.08 -0.02 -0.04 1.64 1.41 2ncdA1 LEU 423 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.66 2ncdA1 LEU 423 HD23 -0.95 -0.02 -0.10 -0.04 0.89 -0.21 2ncdA1 ASP 424 H -0.03 0.35 -0.48 -0.55 8.40 7.70 2ncdA1 ASP 424 HA -0.17 0.09 0.61 -0.75 4.63 4.42 2ncdA1 ASP 424 HB2 0.20 0.09 0.10 -0.04 2.71 3.05 2ncdA1 ASP 424 HB3 0.08 -0.06 0.11 -0.04 2.70 2.79 2ncdA1 GLY 425 H -0.07 0.37 -0.55 -0.55 8.43 7.64 2ncdA1 GLY 425 HA2 -0.10 -0.05 -0.25 -0.51 4.01 3.10 2ncdA1 GLY 425 HA3 -0.20 0.08 0.65 -0.51 4.01 4.03 2ncdA1 TYR 426 H 0.09 0.44 0.04 -0.55 8.29 8.31 2ncdA1 TYR 426 HA -0.01 0.13 0.74 -0.75 4.56 4.66 2ncdA1 TYR 426 HB2 -0.00 -0.06 -0.26 -0.04 3.06 2.69 2ncdA1 TYR 426 HB3 0.00 0.09 -0.09 -0.04 2.98 2.94 2ncdA1 TYR 426 HD2 0.00 0.08 -0.07 -0.04 7.15 7.12 2ncdA1 TYR 426 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 2ncdA1 ASN 427 H 0.13 0.14 0.12 -0.55 8.53 8.38 2ncdA1 ASN 427 HA 0.02 0.13 0.92 -0.75 4.76 5.08 2ncdA1 ASN 427 HB2 0.05 -0.05 0.17 -0.04 2.88 3.00 2ncdA1 ASN 427 HB3 0.02 0.03 0.02 -0.04 2.79 2.82 2ncdA1 ASN 427 HD21 -0.01 -0.06 -0.07 -0.04 7.03 6.85 2ncdA1 ASN 427 HD22 0.00 0.24 0.12 -0.04 7.74 8.06 2ncdA1 ILE 428 H 0.01 0.61 0.45 -0.55 8.25 8.76 2ncdA1 ILE 428 HA 0.03 0.40 1.18 -0.75 4.18 5.03 2ncdA1 ILE 428 HB 0.00 -0.14 0.15 -0.04 1.89 1.86 2ncdA1 ILE 428 HG12 0.04 0.07 -0.19 -0.04 1.49 1.36 2ncdA1 ILE 428 HG13 0.02 0.14 -0.03 -0.04 1.21 1.30 2ncdA1 ILE 428 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 2ncdA1 ILE 428 HD13 0.04 0.06 -0.28 -0.04 0.88 0.66 2ncdA1 CYS 429 H 0.02 0.63 0.42 -0.55 8.50 9.03 2ncdA1 CYS 429 HA -0.16 0.16 1.07 -0.75 4.58 4.89 2ncdA1 CYS 429 HB2 0.06 0.12 0.16 -0.04 2.97 3.28 2ncdA1 CYS 429 HB3 -0.29 -0.09 -0.01 -0.04 2.97 2.54 2ncdA1 ILE 430 H -0.21 0.81 0.43 -0.55 8.25 8.74 2ncdA1 ILE 430 HA 0.11 0.31 1.16 -0.75 4.18 5.00 2ncdA1 ILE 430 HB 0.01 -0.14 0.18 -0.04 1.89 1.90 2ncdA1 ILE 430 HG12 0.01 -0.02 -0.21 -0.04 1.49 1.23 2ncdA1 ILE 430 HG13 0.07 -0.06 -0.09 -0.04 1.21 1.08 2ncdA1 ILE 430 HG23 0.25 -0.00 -0.06 -0.04 0.93 1.08 2ncdA1 ILE 430 HD13 0.12 0.06 -0.13 -0.04 0.88 0.88 2ncdA1 PHE 431 H 0.36 0.71 0.46 -0.55 8.34 9.32 2ncdA1 PHE 431 HA 0.14 0.22 1.13 -0.75 4.62 5.36 2ncdA1 PHE 431 HB2 0.17 -0.01 0.15 -0.04 3.15 3.42 2ncdA1 PHE 431 HB3 0.19 -0.02 -0.03 -0.04 3.06 3.16 2ncdA1 PHE 431 HD2 0.10 0.03 -0.10 -0.04 7.28 7.27 2ncdA1 PHE 431 HE2 0.05 0.01 -0.13 -0.04 7.38 7.28 2ncdA1 PHE 431 HZ 0.06 0.02 -0.14 -0.04 7.32 7.23 2ncdA1 ALA 432 H 0.29 0.43 0.37 -0.55 8.40 8.95 2ncdA1 ALA 432 HA 0.30 0.15 0.94 -0.75 4.34 4.98 2ncdA1 ALA 432 HB3 0.11 -0.05 0.15 -0.04 1.41 1.58 2ncdA1 TYR 433 H 0.35 0.79 0.38 -0.55 8.29 9.26 2ncdA1 TYR 433 HA 0.12 0.16 0.95 -0.75 4.56 5.03 2ncdA1 TYR 433 HB2 0.16 -0.01 -0.11 -0.04 3.06 3.06 2ncdA1 TYR 433 HB3 0.20 0.08 0.09 -0.04 2.98 3.31 2ncdA1 TYR 433 HD2 0.05 -0.02 -0.14 -0.04 7.15 6.99 2ncdA1 TYR 433 HE2 -0.13 0.01 -0.01 -0.04 6.85 6.68 2ncdA1 GLY 434 H -0.61 0.25 0.19 -0.55 8.43 7.71 2ncdA1 GLY 434 HA2 -0.01 0.08 0.36 -0.51 4.01 3.93 2ncdA1 GLY 434 HA3 0.03 0.25 0.84 -0.51 4.01 4.62 2ncdA1 GLN 435 H -0.00 0.24 0.16 -0.55 8.47 8.32 2ncdA1 GLN 435 HA -0.06 -0.15 0.66 -0.75 4.36 4.06 2ncdA1 GLN 435 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 2ncdA1 GLN 435 HB3 0.01 0.07 0.09 -0.04 2.02 2.14 2ncdA1 GLN 435 HG2 0.04 -0.06 0.03 -0.04 2.40 2.37 2ncdA1 GLN 435 HG3 0.04 0.19 -0.39 -0.04 2.39 2.19 2ncdA1 GLN 435 HE21 0.08 -0.02 0.04 -0.04 6.97 7.03 2ncdA1 GLN 435 HE22 0.05 0.05 0.01 -0.04 7.69 7.75 2ncdA1 THR 436 H -0.02 0.11 0.22 -0.55 8.28 8.04 2ncdA1 THR 436 HA -0.00 0.01 0.45 -0.75 4.39 4.08 2ncdA1 THR 436 HB 0.00 0.02 0.15 -0.04 4.32 4.46 2ncdA1 THR 436 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.18 2ncdA1 GLY 437 H 0.01 0.05 0.20 -0.55 8.43 8.15 2ncdA1 GLY 437 HA2 0.02 -0.00 0.31 -0.51 4.01 3.83 2ncdA1 GLY 437 HA3 0.04 0.19 0.59 -0.51 4.01 4.31 2ncdA1 SER 438 H 0.02 0.45 -0.09 -0.55 8.46 8.30 2ncdA1 SER 438 HA 0.02 0.12 0.35 -0.75 4.49 4.23 2ncdA1 SER 438 HB2 0.03 -0.00 -0.53 -0.04 3.95 3.40 2ncdA1 SER 438 HB3 0.03 -0.04 -0.02 -0.04 3.93 3.87 2ncdA1 GLY 439 H 0.02 -0.15 -0.10 -0.55 8.43 7.65 2ncdA1 GLY 439 HA2 0.01 0.02 0.12 -0.51 4.01 3.65 2ncdA1 GLY 439 HA3 0.00 0.34 0.75 -0.51 4.01 4.59 2ncdA1 LYS 440 H 0.04 0.01 -0.00 -0.55 8.42 7.92 2ncdA1 LYS 440 HA 0.06 0.13 0.25 -0.75 4.32 4.01 2ncdA1 LYS 440 HB2 0.04 -0.10 0.08 -0.04 1.87 1.85 2ncdA1 LYS 440 HB3 0.06 0.11 -0.05 -0.04 1.79 1.87 2ncdA1 LYS 440 HG2 0.08 0.05 -0.33 -0.04 1.46 1.22 2ncdA1 LYS 440 HG3 0.03 -0.11 -0.19 -0.04 1.46 1.15 2ncdA1 LYS 440 HD2 0.07 0.15 -0.20 -0.04 1.69 1.68 2ncdA1 LYS 440 HD3 -0.00 -0.15 -0.36 -0.04 1.68 1.12 2ncdA1 LYS 440 HE2 0.02 0.08 -0.13 -0.04 2.99 2.92 2ncdA1 LYS 440 HE3 -0.03 0.16 -0.53 -0.04 2.99 2.55 2ncdA1 THR 441 H 0.04 0.11 -0.03 -0.55 8.28 7.85 2ncdA1 THR 441 HA 0.01 0.09 0.47 -0.75 4.39 4.21 2ncdA1 THR 441 HB 0.04 -0.00 0.01 -0.04 4.32 4.32 2ncdA1 THR 441 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.19 2ncdA1 TYR 442 H 0.13 0.06 -0.36 -0.55 8.29 7.58 2ncdA1 TYR 442 HA -0.05 0.05 0.39 -0.75 4.56 4.19 2ncdA1 TYR 442 HB2 -0.03 -0.04 -0.01 -0.04 3.06 2.95 2ncdA1 TYR 442 HB3 -0.04 0.09 -0.02 -0.04 2.98 2.97 2ncdA1 TYR 442 HD2 -0.05 0.02 -0.23 -0.04 7.15 6.84 2ncdA1 TYR 442 HE2 -0.05 -0.00 -0.09 -0.04 6.85 6.67 2ncdA1 THR 443 H 0.05 0.38 -0.42 -0.55 8.28 7.74 2ncdA1 THR 443 HA -0.14 0.09 0.45 -0.75 4.39 4.05 2ncdA1 THR 443 HB -0.07 0.14 0.13 -0.04 4.32 4.48 2ncdA1 THR 443 HG23 -0.42 -0.02 -0.17 -0.04 1.22 0.56 2ncdA1 MET 444 H -0.07 0.36 0.00 -0.55 8.47 8.22 2ncdA1 MET 444 HA -0.13 0.00 0.59 -0.75 4.52 4.23 2ncdA1 MET 444 HB2 -0.04 -0.00 0.13 -0.04 2.15 2.20 2ncdA1 MET 444 HB3 -0.04 -0.03 -0.03 -0.04 2.03 1.88 2ncdA1 MET 444 HG2 -0.02 0.15 0.05 -0.04 2.63 2.77 2ncdA1 MET 444 HG3 0.01 0.01 -0.12 -0.04 2.56 2.42 2ncdA1 MET 444 HE3 -0.01 0.01 -0.16 -0.04 2.10 1.90 2ncdA1 ASP 445 H -0.09 0.65 0.15 -0.55 8.40 8.56 2ncdA1 ASP 445 HA -0.12 0.07 0.76 -0.75 4.63 4.59 2ncdA1 ASP 445 HB2 -0.08 0.09 0.14 -0.04 2.71 2.82 2ncdA1 ASP 445 HB3 -0.10 0.01 -0.02 -0.04 2.70 2.55 2ncdA1 GLY 446 H -0.19 0.16 0.13 -0.55 8.43 7.98 2ncdA1 GLY 446 HA2 -0.70 0.24 0.41 -0.51 4.01 3.44 2ncdA1 GLY 446 HA3 -0.35 0.03 0.67 -0.51 4.01 3.84 2ncdA1 VAL 447 H -0.24 0.78 0.13 -0.55 8.24 8.36 2ncdA1 VAL 447 HA -0.05 0.21 0.73 -0.75 4.13 4.26 2ncdA1 VAL 447 HB 0.03 -0.02 0.04 -0.04 2.12 2.13 2ncdA1 VAL 447 HG13 0.11 -0.00 -0.21 -0.04 0.97 0.83 2ncdA1 VAL 447 HG23 0.05 -0.03 -0.07 -0.04 0.95 0.86 2ncdA1 PRO 448 HA -0.02 0.08 0.33 -0.51 4.44 4.32 2ncdA1 PRO 448 HB2 0.00 -0.03 0.07 -0.04 2.28 2.27 2ncdA1 PRO 448 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 2ncdA1 PRO 448 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 2ncdA1 PRO 448 HG3 0.02 0.07 0.07 -0.04 2.03 2.14 2ncdA1 PRO 448 HD2 0.00 0.10 0.17 -0.04 3.68 3.92 2ncdA1 PRO 448 HD3 -0.01 0.19 0.11 -0.04 3.65 3.90 2ncdA1 GLU 449 H -0.01 0.08 -0.22 -0.55 8.60 7.90 2ncdA1 GLU 449 HA -0.02 0.14 0.58 -0.75 4.29 4.24 2ncdA1 GLU 449 HB2 0.01 0.03 -0.03 -0.04 2.09 2.06 2ncdA1 GLU 449 HB3 -0.00 0.02 0.12 -0.04 1.99 2.08 2ncdA1 GLU 449 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 2ncdA1 GLU 449 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.26 2ncdA1 SER 450 H -0.05 0.73 -0.40 -0.55 8.46 8.19 2ncdA1 SER 450 HA -0.07 0.06 0.58 -0.75 4.49 4.31 2ncdA1 SER 450 HB2 0.01 -0.08 -0.25 -0.04 3.95 3.58 2ncdA1 SER 450 HB3 -0.10 -0.04 0.18 -0.04 3.93 3.93 2ncdA1 VAL 451 H -0.11 0.09 0.02 -0.55 8.24 7.70 2ncdA1 VAL 451 HA -0.18 0.06 0.48 -0.75 4.13 3.73 2ncdA1 VAL 451 HB -0.15 0.03 0.01 -0.04 2.12 1.96 2ncdA1 VAL 451 HG13 -0.09 0.01 -0.07 -0.04 0.97 0.78 2ncdA1 VAL 451 HG23 -0.14 -0.01 -0.09 -0.04 0.95 0.67 2ncdA1 GLY 452 H -0.22 0.60 -0.12 -0.55 8.43 8.15 2ncdA1 GLY 452 HA2 -0.26 0.13 0.55 -0.51 4.01 3.93 2ncdA1 GLY 452 HA3 -0.25 0.06 -0.19 -0.51 4.01 3.11 2ncdA1 VAL 453 H -0.20 0.58 0.22 -0.55 8.24 8.29 2ncdA1 VAL 453 HA -0.17 0.01 0.35 -0.75 4.13 3.57 2ncdA1 VAL 453 HB -0.11 -0.06 0.19 -0.04 2.12 2.10 2ncdA1 VAL 453 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.84 2ncdA1 VAL 453 HG23 -0.23 0.09 -0.01 -0.04 0.95 0.76 2ncdA1 ILE 454 H -0.10 0.47 0.13 -0.55 8.25 8.20 2ncdA1 ILE 454 HA -0.05 -0.01 0.35 -0.75 4.18 3.72 2ncdA1 ILE 454 HB -0.07 0.09 0.09 -0.04 1.89 1.96 2ncdA1 ILE 454 HG12 -0.05 -0.08 0.05 -0.04 1.49 1.37 2ncdA1 ILE 454 HG13 -0.07 0.20 -0.06 -0.04 1.21 1.24 2ncdA1 ILE 454 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.76 2ncdA1 ILE 454 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 2ncdA1 PRO 455 HA -0.07 -0.01 0.38 -0.51 4.44 4.23 2ncdA1 PRO 455 HB2 -0.15 0.08 -0.09 -0.04 2.28 2.08 2ncdA1 PRO 455 HB3 -0.09 -0.02 0.04 -0.04 2.02 1.91 2ncdA1 PRO 455 HG2 -0.14 0.11 0.06 -0.04 2.03 2.02 2ncdA1 PRO 455 HG3 -0.11 -0.01 0.04 -0.04 2.03 1.90 2ncdA1 PRO 455 HD2 -0.17 0.22 -0.46 -0.04 3.68 3.23 2ncdA1 PRO 455 HD3 -0.12 0.12 0.13 -0.04 3.65 3.74 2ncdA1 ARG 456 H -0.31 0.52 -0.38 -0.55 8.46 7.73 2ncdA1 ARG 456 HA -0.35 -0.01 0.48 -0.75 4.34 3.70 2ncdA1 ARG 456 HB2 -0.96 0.20 0.11 -0.04 1.90 1.22 2ncdA1 ARG 456 HB3 -2.18 -0.09 -0.02 -0.04 1.80 -0.54 2ncdA1 ARG 456 HG2 -0.41 -0.10 -0.04 -0.04 1.67 1.09 2ncdA1 ARG 456 HG3 -0.35 0.02 -0.14 -0.04 1.67 1.16 2ncdA1 ARG 456 HD2 -0.47 0.01 -0.19 -0.04 3.22 2.53 2ncdA1 ARG 456 HD3 -0.28 -0.12 -0.10 -0.04 3.22 2.69 2ncdA1 THR 457 H -0.21 0.60 -0.11 -0.55 8.28 8.02 2ncdA1 THR 457 HA 0.17 0.01 0.37 -0.75 4.39 4.18 2ncdA1 THR 457 HB -0.01 0.13 0.13 -0.04 4.32 4.52 2ncdA1 THR 457 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.07 2ncdA1 VAL 458 H -0.03 0.47 -0.16 -0.55 8.24 7.97 2ncdA1 VAL 458 HA 0.06 0.03 0.37 -0.75 4.13 3.84 2ncdA1 VAL 458 HB 0.03 0.15 0.11 -0.04 2.12 2.37 2ncdA1 VAL 458 HG13 0.23 -0.02 -0.16 -0.04 0.97 0.99 2ncdA1 VAL 458 HG23 0.06 0.03 -0.06 -0.04 0.95 0.94 2ncdA1 ASP 459 H -0.01 0.45 -0.18 -0.55 8.40 8.11 2ncdA1 ASP 459 HA 0.10 -0.01 0.39 -0.75 4.63 4.36 2ncdA1 ASP 459 HB2 -0.05 0.12 0.15 -0.04 2.71 2.89 2ncdA1 ASP 459 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.63 2ncdA1 LEU 460 H 0.04 0.59 -0.13 -0.55 8.37 8.33 2ncdA1 LEU 460 HA 0.08 0.03 0.42 -0.75 4.35 4.12 2ncdA1 LEU 460 HB2 0.26 -0.02 0.08 -0.04 1.64 1.92 2ncdA1 LEU 460 HB3 0.24 0.12 0.13 -0.04 1.64 2.10 2ncdA1 LEU 460 HG 0.06 0.01 -0.35 -0.04 1.64 1.31 2ncdA1 LEU 460 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.92 2ncdA1 LEU 460 HD23 0.10 0.01 -0.03 -0.04 0.89 0.93 2ncdA1 LEU 461 H 0.03 0.54 -0.28 -0.55 8.37 8.12 2ncdA1 LEU 461 HA -0.09 0.04 0.37 -0.75 4.35 3.92 2ncdA1 LEU 461 HB2 -0.07 0.31 0.16 -0.04 1.64 2.00 2ncdA1 LEU 461 HB3 -0.19 0.00 0.13 -0.04 1.64 1.54 2ncdA1 LEU 461 HG -0.39 -0.04 -0.16 -0.04 1.64 1.00 2ncdA1 LEU 461 HD13 -0.20 -0.01 -0.04 -0.04 0.93 0.64 2ncdA1 LEU 461 HD23 -0.15 -0.02 -0.11 -0.04 0.89 0.58 2ncdA1 PHE 462 H 0.12 0.59 -0.09 -0.55 8.34 8.40 2ncdA1 PHE 462 HA 0.02 0.05 0.43 -0.75 4.62 4.36 2ncdA1 PHE 462 HB2 0.01 0.13 0.12 -0.04 3.15 3.38 2ncdA1 PHE 462 HB3 0.03 -0.04 0.04 -0.04 3.06 3.04 2ncdA1 PHE 462 HD2 0.03 0.15 0.02 -0.04 7.28 7.43 2ncdA1 PHE 462 HE2 0.04 0.05 -0.16 -0.04 7.38 7.27 2ncdA1 PHE 462 HZ 0.04 -0.02 -0.30 -0.04 7.32 7.00 2ncdA1 ASP 463 H 0.10 0.29 -0.55 -0.55 8.40 7.70 2ncdA1 ASP 463 HA 0.09 0.03 0.52 -0.75 4.63 4.51 2ncdA1 ASP 463 HB2 0.07 0.23 0.17 -0.04 2.71 3.14 2ncdA1 ASP 463 HB3 0.05 0.10 0.10 -0.04 2.70 2.91 2ncdA1 SER 464 H 0.02 0.54 -0.07 -0.55 8.46 8.40 2ncdA1 SER 464 HA 0.01 0.04 0.53 -0.75 4.49 4.32 2ncdA1 SER 464 HB2 -0.02 0.10 0.10 -0.04 3.95 4.08 2ncdA1 SER 464 HB3 0.05 -0.01 -0.03 -0.04 3.93 3.90 2ncdA1 ILE 465 H 0.00 0.49 -0.12 -0.55 8.25 8.07 2ncdA1 ILE 465 HA 0.14 0.06 0.33 -0.75 4.18 3.96 2ncdA1 ILE 465 HB 0.06 0.03 0.07 -0.04 1.89 2.01 2ncdA1 ILE 465 HG12 -0.33 -0.03 -0.03 -0.04 1.49 1.06 2ncdA1 ILE 465 HG13 -0.23 0.52 0.05 -0.04 1.21 1.51 2ncdA1 ILE 465 HG23 0.18 -0.00 -0.03 -0.04 0.93 1.04 2ncdA1 ILE 465 HD13 -0.25 -0.04 -0.16 -0.04 0.88 0.39 2ncdA1 ARG 466 H 0.11 0.26 -0.58 -0.55 8.46 7.70 2ncdA1 ARG 466 HA 0.12 0.01 0.42 -0.75 4.34 4.14 2ncdA1 ARG 466 HB2 0.09 0.17 0.18 -0.04 1.90 2.30 2ncdA1 ARG 466 HB3 0.07 -0.02 -0.02 -0.04 1.80 1.79 2ncdA1 ARG 466 HG2 0.07 -0.06 0.04 -0.04 1.67 1.68 2ncdA1 ARG 466 HG3 0.08 -0.04 0.07 -0.04 1.67 1.74 2ncdA1 ARG 466 HD2 0.12 -0.08 0.03 -0.04 3.22 3.25 2ncdA1 ARG 466 HD3 0.16 0.18 0.10 -0.04 3.22 3.61 2ncdA1 GLY 467 H 0.06 0.31 -0.11 -0.55 8.43 8.14 2ncdA1 GLY 467 HA2 0.02 -0.04 0.36 -0.51 4.01 3.84 2ncdA1 GLY 467 HA3 -0.03 0.03 0.30 -0.51 4.01 3.79 2ncdA1 TYR 468 H 0.20 0.47 -0.32 -0.55 8.29 8.09 2ncdA1 TYR 468 HA 0.13 -0.02 0.24 -0.75 4.56 4.15 2ncdA1 TYR 468 HB2 0.18 0.03 0.08 -0.04 3.06 3.31 2ncdA1 TYR 468 HB3 0.33 0.11 -0.10 -0.04 2.98 3.27 2ncdA1 TYR 468 HD2 0.02 0.07 -0.18 -0.04 7.15 7.02 2ncdA1 TYR 468 HE2 -0.28 -0.04 -0.11 -0.04 6.85 6.37 2ncdA1 ARG 469 H 0.21 0.33 -0.40 -0.55 8.46 8.05 2ncdA1 ARG 469 HA 0.16 0.12 0.42 -0.75 4.34 4.29 2ncdA1 ARG 469 HB2 0.12 0.36 0.28 -0.04 1.90 2.62 2ncdA1 ARG 469 HB3 0.08 -0.12 0.04 -0.04 1.80 1.76 2ncdA1 ARG 469 HG2 0.07 -0.11 0.06 -0.04 1.67 1.65 2ncdA1 ARG 469 HG3 0.08 -0.05 0.10 -0.04 1.67 1.77 2ncdA1 ARG 469 HD2 0.11 -0.11 0.08 -0.04 3.22 3.26 2ncdA1 ARG 469 HD3 0.16 0.22 0.15 -0.04 3.22 3.71 2ncdA1 ASN 470 H 0.09 0.33 -0.19 -0.55 8.53 8.21 2ncdA1 ASN 470 HA 0.06 0.01 0.63 -0.75 4.76 4.71 2ncdA1 ASN 470 HB2 0.04 -0.02 0.28 -0.04 2.88 3.14 2ncdA1 ASN 470 HB3 0.04 -0.10 0.13 -0.04 2.79 2.83 2ncdA1 ASN 470 HD21 0.03 -0.08 0.06 -0.04 7.03 7.00 2ncdA1 ASN 470 HD22 0.02 -0.04 0.08 -0.04 7.74 7.77 2ncdA1 LEU 471 H 0.14 0.53 -0.31 -0.55 8.37 8.19 2ncdA1 LEU 471 HA 0.17 -0.07 0.53 -0.75 4.35 4.22 2ncdA1 LEU 471 HB2 0.19 0.12 -0.22 -0.04 1.64 1.69 2ncdA1 LEU 471 HB3 0.46 -0.03 0.04 -0.04 1.64 2.08 2ncdA1 LEU 471 HG 0.14 -0.09 0.07 -0.04 1.64 1.73 2ncdA1 LEU 471 HD13 0.00 0.06 -0.09 -0.04 0.93 0.86 2ncdA1 LEU 471 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.84 2ncdA1 GLY 472 H 0.06 0.12 0.26 -0.55 8.43 8.33 2ncdA1 GLY 472 HA2 -0.25 -0.06 0.38 -0.51 4.01 3.57 2ncdA1 GLY 472 HA3 -0.64 0.06 0.65 -0.51 4.01 3.58 2ncdA1 TRP 473 H -0.90 -0.07 0.18 -0.55 7.97 6.64 2ncdA1 TRP 473 HA -0.13 0.24 0.47 -0.75 4.62 4.45 2ncdA1 TRP 473 HB2 0.21 0.44 -0.14 -0.04 3.23 3.71 2ncdA1 TRP 473 HB3 -0.13 -0.11 -0.16 -0.04 3.23 2.79 2ncdA1 TRP 473 HD1 0.34 0.17 -0.24 -0.04 7.22 7.45 2ncdA1 TRP 473 HE1 -0.11 -0.04 -0.06 -0.04 10.20 9.95 2ncdA1 TRP 473 HE3 -0.28 -0.05 -0.51 -0.04 7.59 6.70 2ncdA1 TRP 473 HZ2 -0.12 -0.03 -0.09 -0.04 7.44 7.16 2ncdA1 TRP 473 HZ3 -0.09 0.13 -0.39 -0.04 7.13 6.74 2ncdA1 TRP 473 HH2 0.00 0.03 -0.25 -0.04 7.19 6.93 2ncdA1 GLU 474 H 0.02 0.72 0.42 -0.55 8.60 9.21 2ncdA1 GLU 474 HA 0.10 0.19 0.83 -0.75 4.29 4.66 2ncdA1 GLU 474 HB2 -0.01 -0.08 0.12 -0.04 2.09 2.07 2ncdA1 GLU 474 HB3 0.03 0.00 0.02 -0.04 1.99 2.01 2ncdA1 GLU 474 HG2 0.01 0.10 -0.41 -0.04 2.34 2.00 2ncdA1 GLU 474 HG3 -0.01 -0.10 -0.06 -0.04 2.34 2.13 2ncdA1 TYR 475 H 0.20 0.19 0.16 -0.55 8.29 8.28 2ncdA1 TYR 475 HA 0.01 0.39 1.28 -0.75 4.56 5.50 2ncdA1 TYR 475 HB2 -0.05 -0.05 0.04 -0.04 3.06 2.96 2ncdA1 TYR 475 HB3 -0.09 -0.01 -0.15 -0.04 2.98 2.69 2ncdA1 TYR 475 HD2 -0.12 -0.01 -0.33 -0.04 7.15 6.66 2ncdA1 TYR 475 HE2 -0.86 0.09 -0.13 -0.04 6.85 5.90 2ncdA1 GLU 476 H 0.11 0.59 0.37 -0.55 8.60 9.12 2ncdA1 GLU 476 HA 0.09 0.18 0.90 -0.75 4.29 4.71 2ncdA1 GLU 476 HB2 0.05 0.01 -0.03 -0.04 2.09 2.08 2ncdA1 GLU 476 HB3 0.05 -0.00 0.12 -0.04 1.99 2.11 2ncdA1 GLU 476 HG2 0.05 -0.02 -0.31 -0.04 2.34 2.02 2ncdA1 GLU 476 HG3 0.07 0.05 0.01 -0.04 2.34 2.43 2ncdA1 ILE 477 H 0.07 0.24 0.15 -0.55 8.25 8.15 2ncdA1 ILE 477 HA -0.01 0.40 1.12 -0.75 4.18 4.94 2ncdA1 ILE 477 HB 0.03 -0.09 0.11 -0.04 1.89 1.90 2ncdA1 ILE 477 HG12 -0.17 0.08 -0.18 -0.04 1.49 1.19 2ncdA1 ILE 477 HG13 -0.12 -0.02 -0.32 -0.04 1.21 0.70 2ncdA1 ILE 477 HG23 -0.05 -0.01 -0.26 -0.04 0.93 0.57 2ncdA1 ILE 477 HD13 -0.60 -0.01 -0.16 -0.04 0.88 0.07 2ncdA1 LYS 478 H -0.01 0.69 0.29 -0.55 8.42 8.84 2ncdA1 LYS 478 HA 0.03 0.18 1.02 -0.75 4.32 4.80 2ncdA1 LYS 478 HB2 0.00 0.05 0.16 -0.04 1.87 2.04 2ncdA1 LYS 478 HB3 0.00 -0.01 -0.04 -0.04 1.79 1.70 2ncdA1 LYS 478 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.29 2ncdA1 LYS 478 HG3 0.03 -0.02 -0.18 -0.04 1.46 1.25 2ncdA1 LYS 478 HD2 0.02 0.04 -0.10 -0.04 1.69 1.61 2ncdA1 LYS 478 HD3 0.01 -0.00 -0.07 -0.04 1.68 1.58 2ncdA1 LYS 478 HE2 0.03 -0.02 -0.09 -0.04 2.99 2.87 2ncdA1 LYS 478 HE3 0.03 -0.00 -0.09 -0.04 2.99 2.88 2ncdA1 ALA 479 H 0.03 0.77 0.39 -0.55 8.40 9.04 2ncdA1 ALA 479 HA -0.13 0.41 1.27 -0.75 4.34 5.13 2ncdA1 ALA 479 HB3 -0.04 -0.02 0.04 -0.04 1.41 1.35 2ncdA1 THR 480 H -0.30 0.57 0.43 -0.55 8.28 8.43 2ncdA1 THR 480 HA 0.08 0.25 0.89 -0.75 4.39 4.86 2ncdA1 THR 480 HB 0.00 -0.04 0.02 -0.04 4.32 4.26 2ncdA1 THR 480 HG23 0.02 0.07 -0.14 -0.04 1.22 1.12 2ncdA1 PHE 481 H 0.24 0.24 0.21 -0.55 8.34 8.47 2ncdA1 PHE 481 HA 0.01 0.27 1.01 -0.75 4.62 5.15 2ncdA1 PHE 481 HB2 0.00 -0.10 0.06 -0.04 3.15 3.07 2ncdA1 PHE 481 HB3 -0.00 0.06 0.04 -0.04 3.06 3.11 2ncdA1 PHE 481 HD2 -0.02 -0.03 -0.15 -0.04 7.28 7.05 2ncdA1 PHE 481 HE2 -0.04 -0.02 -0.16 -0.04 7.38 7.12 2ncdA1 PHE 481 HZ -0.04 -0.02 -0.16 -0.04 7.32 7.06 2ncdA1 LEU 482 H 0.09 0.66 0.39 -0.55 8.37 8.96 2ncdA1 LEU 482 HA 0.13 0.15 1.07 -0.75 4.35 4.95 2ncdA1 LEU 482 HB2 0.09 0.00 0.18 -0.04 1.64 1.87 2ncdA1 LEU 482 HB3 0.07 -0.04 -0.12 -0.04 1.64 1.51 2ncdA1 LEU 482 HG 0.04 0.06 -0.04 -0.04 1.64 1.66 2ncdA1 LEU 482 HD13 0.08 -0.01 -0.33 -0.04 0.93 0.63 2ncdA1 LEU 482 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.72 2ncdA1 GLU 483 H 0.17 0.46 0.46 -0.55 8.60 9.15 2ncdA1 GLU 483 HA 0.14 0.34 1.09 -0.75 4.29 5.10 2ncdA1 GLU 483 HB2 0.09 -0.00 -0.04 -0.04 2.09 2.09 2ncdA1 GLU 483 HB3 0.16 -0.06 0.09 -0.04 1.99 2.14 2ncdA1 GLU 483 HG2 0.11 -0.08 -0.27 -0.04 2.34 2.06 2ncdA1 GLU 483 HG3 0.07 0.13 -0.00 -0.04 2.34 2.49 2ncdA1 ILE 484 H 0.19 0.75 0.38 -0.55 8.25 9.02 2ncdA1 ILE 484 HA 0.24 0.39 1.02 -0.75 4.18 5.07 2ncdA1 ILE 484 HB 0.38 -0.06 0.15 -0.04 1.89 2.32 2ncdA1 ILE 484 HG12 0.13 0.07 -0.26 -0.04 1.49 1.39 2ncdA1 ILE 484 HG13 0.16 0.03 -0.26 -0.04 1.21 1.10 2ncdA1 ILE 484 HG23 0.17 -0.04 -0.10 -0.04 0.93 0.92 2ncdA1 ILE 484 HD13 0.09 -0.02 -0.22 -0.04 0.88 0.69 2ncdA1 TYR 485 H 0.32 0.23 0.26 -0.55 8.29 8.55 2ncdA1 TYR 485 HA -0.00 0.30 1.27 -0.75 4.56 5.38 2ncdA1 TYR 485 HB2 -0.04 0.08 -0.01 -0.04 3.06 3.04 2ncdA1 TYR 485 HB3 0.16 -0.07 0.15 -0.04 2.98 3.17 2ncdA1 TYR 485 HD2 -0.00 0.05 -0.02 -0.04 7.15 7.14 2ncdA1 TYR 485 HE2 -0.01 0.09 0.10 -0.04 6.85 6.99 2ncdA1 ASN 486 H 0.02 0.06 0.17 -0.55 8.53 8.23 2ncdA1 ASN 486 HA -0.31 0.35 0.98 -0.75 4.76 5.03 2ncdA1 ASN 486 HB2 -0.98 0.03 -0.00 -0.04 2.88 1.89 2ncdA1 ASN 486 HB3 -0.19 -0.02 0.17 -0.04 2.79 2.70 2ncdA1 ASN 486 HD21 -0.08 -0.01 0.01 -0.04 7.03 6.91 2ncdA1 ASN 486 HD22 -0.08 -0.02 0.06 -0.04 7.74 7.66 2ncdA1 GLU 487 H 0.02 0.13 -0.15 -0.55 8.60 8.05 2ncdA1 GLU 487 HA 0.05 -0.11 0.31 -0.75 4.29 3.78 2ncdA1 GLU 487 HB2 -0.01 0.41 0.16 -0.04 2.09 2.61 2ncdA1 GLU 487 HB3 0.01 -0.02 0.32 -0.04 1.99 2.25 2ncdA1 GLU 487 HG2 0.01 0.10 -0.04 -0.04 2.34 2.36 2ncdA1 GLU 487 HG3 0.00 0.13 0.08 -0.04 2.34 2.51 2ncdA1 VAL 488 H 0.08 -0.13 -0.03 -0.55 8.24 7.62 2ncdA1 VAL 488 HA -0.04 0.23 0.87 -0.75 4.13 4.43 2ncdA1 VAL 488 HB 0.17 -0.16 0.04 -0.04 2.12 2.13 2ncdA1 VAL 488 HG13 -0.37 0.06 0.00 -0.04 0.97 0.62 2ncdA1 VAL 488 HG23 0.01 0.06 -0.17 -0.04 0.95 0.82 2ncdA1 LEU 489 H -0.15 0.22 0.22 -0.55 8.37 8.12 2ncdA1 LEU 489 HA 0.06 0.30 1.00 -0.75 4.35 4.95 2ncdA1 LEU 489 HB2 -0.06 0.11 0.12 -0.04 1.64 1.76 2ncdA1 LEU 489 HB3 -0.03 -0.00 -0.06 -0.04 1.64 1.51 2ncdA1 LEU 489 HG 0.04 0.02 -0.09 -0.04 1.64 1.57 2ncdA1 LEU 489 HD13 0.03 -0.00 -0.29 -0.04 0.93 0.62 2ncdA1 LEU 489 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.66 2ncdA1 TYR 490 H 0.17 0.39 0.39 -0.55 8.29 8.68 2ncdA1 TYR 490 HA 0.04 0.13 0.88 -0.75 4.56 4.86 2ncdA1 TYR 490 HB2 0.05 -0.04 0.10 -0.04 3.06 3.13 2ncdA1 TYR 490 HB3 0.04 0.07 -0.06 -0.04 2.98 2.99 2ncdA1 TYR 490 HD2 0.07 0.05 -0.13 -0.04 7.15 7.09 2ncdA1 TYR 490 HE2 0.11 -0.11 -0.05 -0.04 6.85 6.76 2ncdA1 ASP 491 H 0.10 0.20 0.16 -0.55 8.40 8.31 2ncdA1 ASP 491 HA 0.10 0.15 0.83 -0.75 4.63 4.96 2ncdA1 ASP 491 HB2 0.05 0.14 0.22 -0.04 2.71 3.09 2ncdA1 ASP 491 HB3 0.06 0.04 0.26 -0.04 2.70 3.02 2ncdA1 LEU 492 H 0.12 0.55 0.34 -0.55 8.37 8.84 2ncdA1 LEU 492 HA 0.05 0.19 0.39 -0.75 4.35 4.23 2ncdA1 LEU 492 HB2 0.14 -0.03 -0.08 -0.04 1.64 1.63 2ncdA1 LEU 492 HB3 0.01 0.00 0.13 -0.04 1.64 1.74 2ncdA1 LEU 492 HG 0.12 -0.04 -0.22 -0.04 1.64 1.46 2ncdA1 LEU 492 HD13 0.10 0.01 -0.16 -0.04 0.93 0.84 2ncdA1 LEU 492 HD23 0.04 0.01 -0.24 -0.04 0.89 0.66 2ncdA1 LEU 493 H 0.06 -0.01 -0.39 -0.55 8.37 7.48 2ncdA1 LEU 493 HA -0.07 0.24 0.86 -0.75 4.35 4.62 2ncdA1 LEU 493 HB2 0.07 -0.07 0.07 -0.04 1.64 1.67 2ncdA1 LEU 493 HB3 0.02 -0.01 0.10 -0.04 1.64 1.70 2ncdA1 LEU 493 HG 0.06 -0.05 -0.10 -0.04 1.64 1.51 2ncdA1 LEU 493 HD13 0.12 0.01 -0.07 -0.04 0.93 0.95 2ncdA1 LEU 493 HD23 -0.33 0.06 0.01 -0.04 0.89 0.58 2ncdA1 SER 494 H 0.04 0.41 -0.09 -0.55 8.46 8.27 2ncdA1 SER 494 HA 0.02 0.20 0.92 -0.75 4.49 4.88 2ncdA1 SER 494 HB2 0.04 0.02 -0.04 -0.04 3.95 3.92 2ncdA1 SER 494 HB3 0.05 0.02 0.04 -0.04 3.93 3.99 2ncdA1 ASN 495 H 0.02 0.12 0.13 -0.55 8.53 8.26 2ncdA1 ASN 495 HA 0.03 0.27 0.86 -0.75 4.76 5.16 2ncdA1 ASN 495 HB2 0.01 -0.03 0.04 -0.04 2.88 2.87 2ncdA1 ASN 495 HB3 0.01 0.01 0.14 -0.04 2.79 2.91 2ncdA1 ASN 495 HD21 -0.00 0.03 -0.12 -0.04 7.03 6.90 2ncdA1 ASN 495 HD22 0.01 0.04 0.02 -0.04 7.74 7.76 2ncdA1 GLU 496 H 0.03 0.04 -0.06 -0.55 8.60 8.07 2ncdA1 GLU 496 HA 0.03 0.19 0.87 -0.75 4.29 4.62 2ncdA1 GLU 496 HB2 0.02 0.02 0.02 -0.04 2.09 2.11 2ncdA1 GLU 496 HB3 0.03 -0.07 0.16 -0.04 1.99 2.07 2ncdA1 GLU 496 HG2 0.02 0.03 -0.26 -0.04 2.34 2.09 2ncdA1 GLU 496 HG3 0.02 0.04 -0.04 -0.04 2.34 2.32 2ncdA1 GLN 497 H 0.05 0.18 -0.01 -0.55 8.47 8.15 2ncdA1 GLN 497 HA 0.04 0.04 0.54 -0.75 4.36 4.23 2ncdA1 GLN 497 HB2 0.08 -0.02 0.12 -0.04 2.15 2.28 2ncdA1 GLN 497 HB3 0.04 0.09 -0.00 -0.04 2.02 2.11 2ncdA1 GLN 497 HG2 0.14 0.03 -0.05 -0.04 2.40 2.47 2ncdA1 GLN 497 HG3 0.29 0.02 0.03 -0.04 2.39 2.68 2ncdA1 GLN 497 HE21 0.11 -0.15 0.14 -0.04 6.97 7.02 2ncdA1 GLN 497 HE22 0.11 0.10 -0.15 -0.04 7.69 7.70 2ncdA1 LYS 498 H 0.00 0.15 0.24 -0.55 8.42 8.26 2ncdA1 LYS 498 HA 0.01 0.17 0.81 -0.75 4.32 4.56 2ncdA1 LYS 498 HB2 0.01 0.07 -0.01 -0.04 1.87 1.90 2ncdA1 LYS 498 HB3 0.01 -0.06 0.08 -0.04 1.79 1.78 2ncdA1 LYS 498 HG2 0.02 0.09 -0.27 -0.04 1.46 1.26 2ncdA1 LYS 498 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.38 2ncdA1 LYS 498 HD2 0.01 -0.05 0.02 -0.04 1.69 1.64 2ncdA1 LYS 498 HD3 0.01 0.12 -0.06 -0.04 1.68 1.71 2ncdA1 LYS 498 HE2 0.02 0.01 -0.09 -0.04 2.99 2.89 2ncdA1 LYS 498 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 2ncdA1 ASP 499 H -0.01 0.13 0.09 -0.55 8.40 8.07 2ncdA1 ASP 499 HA -0.05 0.11 0.64 -0.75 4.63 4.58 2ncdA1 ASP 499 HB2 -0.01 -0.03 0.19 -0.04 2.71 2.82 2ncdA1 ASP 499 HB3 -0.02 0.01 0.01 -0.04 2.70 2.67 2ncdA1 MET 500 H -0.07 0.24 0.20 -0.55 8.47 8.29 2ncdA1 MET 500 HA -0.03 0.24 0.80 -0.75 4.52 4.78 2ncdA1 MET 500 HB2 -0.07 -0.13 0.09 -0.04 2.15 2.01 2ncdA1 MET 500 HB3 -0.03 0.04 -0.08 -0.04 2.03 1.92 2ncdA1 MET 500 HG2 -0.01 0.21 -0.12 -0.04 2.63 2.67 2ncdA1 MET 500 HG3 -0.05 0.11 -0.08 -0.04 2.56 2.50 2ncdA1 MET 500 HE3 0.03 0.06 -0.14 -0.04 2.10 2.01 2ncdA1 GLU 501 H -0.06 0.15 0.23 -0.55 8.60 8.38 2ncdA1 GLU 501 HA -0.05 0.22 1.00 -0.75 4.29 4.70 2ncdA1 GLU 501 HB2 -0.05 -0.01 -0.03 -0.04 2.09 1.96 2ncdA1 GLU 501 HB3 -0.08 0.05 -0.17 -0.04 1.99 1.75 2ncdA1 GLU 501 HG2 -0.03 0.00 -0.20 -0.04 2.34 2.08 2ncdA1 GLU 501 HG3 -0.02 0.01 -0.06 -0.04 2.34 2.22 2ncdA1 ILE 502 H -0.06 0.18 0.09 -0.55 8.25 7.92 2ncdA1 ILE 502 HA -0.24 0.18 0.71 -0.75 4.18 4.08 2ncdA1 ILE 502 HB -0.08 -0.02 0.13 -0.04 1.89 1.88 2ncdA1 ILE 502 HG12 -0.12 0.03 -0.13 -0.04 1.49 1.23 2ncdA1 ILE 502 HG13 -0.07 -0.11 -0.11 -0.04 1.21 0.88 2ncdA1 ILE 502 HG23 -0.59 0.01 -0.28 -0.04 0.93 0.02 2ncdA1 ILE 502 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.80 2ncdA1 ARG 503 H -0.54 0.64 0.32 -0.55 8.46 8.32 2ncdA1 ARG 503 HA -0.10 0.20 0.97 -0.75 4.34 4.66 2ncdA1 ARG 503 HB2 -0.87 -0.01 -0.07 -0.04 1.90 0.91 2ncdA1 ARG 503 HB3 -0.10 0.02 0.02 -0.04 1.80 1.69 2ncdA1 ARG 503 HG2 -0.32 0.01 -0.29 -0.04 1.67 1.03 2ncdA1 ARG 503 HG3 -0.14 -0.01 -0.09 -0.04 1.67 1.39 2ncdA1 ARG 503 HD2 -0.07 0.16 -0.43 -0.04 3.22 2.83 2ncdA1 ARG 503 HD3 -0.06 -0.05 -0.18 -0.04 3.22 2.88 2ncdA1 MET 504 H 0.01 0.09 0.11 -0.55 8.47 8.14 2ncdA1 MET 504 HA 0.04 0.26 0.52 -0.75 4.52 4.59 2ncdA1 MET 504 HB2 0.06 -0.02 0.13 -0.04 2.15 2.28 2ncdA1 MET 504 HB3 0.06 -0.09 0.11 -0.04 2.03 2.07 2ncdA1 MET 504 HG2 0.06 0.14 -0.29 -0.04 2.63 2.50 2ncdA1 MET 504 HG3 0.05 0.23 0.07 -0.04 2.56 2.87 2ncdA1 MET 504 HE3 0.04 -0.02 -0.01 -0.04 2.10 2.07 2ncdA1 ALA 505 H 0.08 0.48 -0.19 -0.55 8.40 8.22 2ncdA1 ALA 505 HA 0.28 -0.03 0.14 -0.75 4.34 3.98 2ncdA1 ALA 505 HB3 0.06 0.03 -0.17 -0.04 1.41 1.28 2ncdA1 LYS 506 H -0.02 0.08 0.06 -0.55 8.42 7.98 2ncdA1 LYS 506 HA 0.03 0.14 0.35 -0.75 4.32 4.09 2ncdA1 LYS 506 HB2 -0.04 -0.00 -0.01 -0.04 1.87 1.77 2ncdA1 LYS 506 HB3 -0.03 0.02 0.05 -0.04 1.79 1.80 2ncdA1 LYS 506 HG2 -0.17 -0.09 0.12 -0.04 1.46 1.28 2ncdA1 LYS 506 HG3 -0.17 0.01 0.02 -0.04 1.46 1.28 2ncdA1 LYS 506 HD2 -0.05 0.01 -0.00 -0.04 1.69 1.62 2ncdA1 LYS 506 HD3 -0.06 0.06 -0.04 -0.04 1.68 1.60 2ncdA1 LYS 506 HE2 -0.53 -0.01 -0.03 -0.04 2.99 2.37 2ncdA1 LYS 506 HE3 -0.17 -0.00 -0.02 -0.04 2.99 2.76 2ncdA1 ASN 507 H -0.01 0.07 -0.23 -0.55 8.53 7.81 2ncdA1 ASN 507 HA 0.00 0.25 0.89 -0.75 4.76 5.14 2ncdA1 ASN 507 HB2 -0.01 0.02 0.13 -0.04 2.88 2.99 2ncdA1 ASN 507 HB3 -0.01 0.03 0.11 -0.04 2.79 2.88 2ncdA1 ASN 507 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.88 2ncdA1 ASN 507 HD22 -0.01 0.04 -0.06 -0.04 7.74 7.67 2ncdA1 ASN 508 H 0.02 0.41 -0.62 -0.55 8.53 7.80 2ncdA1 ASN 508 HA 0.01 0.04 0.36 -0.75 4.76 4.41 2ncdA1 ASN 508 HB2 0.00 0.32 0.01 -0.04 2.88 3.17 2ncdA1 ASN 508 HB3 0.01 -0.09 -0.08 -0.04 2.79 2.60 2ncdA1 ASN 508 HD21 -0.01 0.06 -0.08 -0.04 7.03 6.97 2ncdA1 ASN 508 HD22 -0.00 0.04 -0.04 -0.04 7.74 7.69 2ncdA1 LYS 509 H 0.01 0.18 0.06 -0.55 8.42 8.12 2ncdA1 LYS 509 HA 0.03 0.13 0.31 -0.75 4.32 4.03 2ncdA1 LYS 509 HB2 0.02 0.03 0.12 -0.04 1.87 2.00 2ncdA1 LYS 509 HB3 0.02 -0.02 0.13 -0.04 1.79 1.88 2ncdA1 LYS 509 HG2 0.01 -0.05 -0.12 -0.04 1.46 1.25 2ncdA1 LYS 509 HG3 0.01 0.04 -0.18 -0.04 1.46 1.29 2ncdA1 LYS 509 HD2 0.02 0.01 -0.00 -0.04 1.69 1.67 2ncdA1 LYS 509 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2ncdA1 LYS 509 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2ncdA1 LYS 509 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 2ncdA1 ASN 510 H 0.01 -0.06 -0.67 -0.55 8.53 7.27 2ncdA1 ASN 510 HA -0.01 0.20 0.77 -0.75 4.76 4.97 2ncdA1 ASN 510 HB2 -0.01 -0.05 -0.01 -0.04 2.88 2.77 2ncdA1 ASN 510 HB3 -0.03 0.04 0.10 -0.04 2.79 2.86 2ncdA1 ASN 510 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 2ncdA1 ASN 510 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 2ncdA1 ASP 511 H 0.01 0.67 -0.07 -0.55 8.40 8.46 2ncdA1 ASP 511 HA -0.02 0.27 1.03 -0.75 4.63 5.16 2ncdA1 ASP 511 HB2 -0.00 -0.04 -0.01 -0.04 2.71 2.61 2ncdA1 ASP 511 HB3 0.02 -0.07 0.01 -0.04 2.70 2.63 2ncdA1 ILE 512 H 0.00 0.26 0.21 -0.55 8.25 8.18 2ncdA1 ILE 512 HA -0.01 0.24 0.93 -0.75 4.18 4.59 2ncdA1 ILE 512 HB -0.09 0.00 -0.24 -0.04 1.89 1.51 2ncdA1 ILE 512 HG12 -0.47 -0.03 -0.20 -0.04 1.49 0.74 2ncdA1 ILE 512 HG13 -0.22 0.18 -0.13 -0.04 1.21 1.00 2ncdA1 ILE 512 HG23 -0.10 -0.01 -0.23 -0.04 0.93 0.55 2ncdA1 ILE 512 HD13 -0.05 0.05 -0.22 -0.04 0.88 0.62 2ncdA1 TYR 513 H -0.14 0.65 0.27 -0.55 8.29 8.52 2ncdA1 TYR 513 HA -0.04 0.09 0.50 -0.75 4.56 4.36 2ncdA1 TYR 513 HB2 -0.02 0.01 0.07 -0.04 3.06 3.07 2ncdA1 TYR 513 HB3 -0.02 -0.01 -0.25 -0.04 2.98 2.65 2ncdA1 TYR 513 HD2 -0.01 0.06 -0.46 -0.04 7.15 6.70 2ncdA1 TYR 513 HE2 -0.00 0.03 -0.21 -0.04 6.85 6.63 2ncdA1 VAL 514 H 0.10 0.19 0.09 -0.55 8.24 8.07 2ncdA1 VAL 514 HA -0.19 0.32 0.98 -0.75 4.13 4.49 2ncdA1 VAL 514 HB 0.02 -0.05 -0.01 -0.04 2.12 2.04 2ncdA1 VAL 514 HG13 -0.03 0.04 -0.29 -0.04 0.97 0.65 2ncdA1 VAL 514 HG23 -0.05 -0.00 -0.18 -0.04 0.95 0.69 2ncdA1 SER 515 H -0.14 0.52 0.28 -0.55 8.46 8.58 2ncdA1 SER 515 HA 0.21 0.06 0.59 -0.75 4.49 4.58 2ncdA1 SER 515 HB2 0.08 0.01 0.10 -0.04 3.95 4.10 2ncdA1 SER 515 HB3 0.02 0.04 0.12 -0.04 3.93 4.07 2ncdA1 ASN 516 H 0.08 0.12 0.16 -0.55 8.53 8.35 2ncdA1 ASN 516 HA 0.05 0.04 0.31 -0.75 4.76 4.40 2ncdA1 ASN 516 HB2 0.02 0.14 -0.19 -0.04 2.88 2.81 2ncdA1 ASN 516 HB3 0.02 -0.02 0.08 -0.04 2.79 2.83 2ncdA1 ASN 516 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.95 2ncdA1 ASN 516 HD22 0.01 0.19 -0.29 -0.04 7.74 7.61 2ncdA1 ILE 517 H 0.06 0.21 -0.09 -0.55 8.25 7.88 2ncdA1 ILE 517 HA 0.05 0.13 0.85 -0.75 4.18 4.46 2ncdA1 ILE 517 HB 0.05 0.07 -0.28 -0.04 1.89 1.69 2ncdA1 ILE 517 HG12 0.03 -0.06 -0.19 -0.04 1.49 1.23 2ncdA1 ILE 517 HG13 0.05 -0.05 -0.45 -0.04 1.21 0.72 2ncdA1 ILE 517 HG23 0.05 -0.02 -0.03 -0.04 0.93 0.89 2ncdA1 ILE 517 HD13 0.07 0.02 -0.01 -0.04 0.88 0.92 2ncdA1 THR 518 H 0.07 0.06 0.12 -0.55 8.28 7.98 2ncdA1 THR 518 HA 0.06 0.10 0.53 -0.75 4.39 4.32 2ncdA1 THR 518 HB 0.08 -0.09 0.09 -0.04 4.32 4.37 2ncdA1 THR 518 HG23 0.07 0.02 -0.15 -0.04 1.22 1.12 2ncdA1 GLU 519 H 0.06 0.21 0.19 -0.55 8.60 8.50 2ncdA1 GLU 519 HA 0.07 0.32 0.94 -0.75 4.29 4.86 2ncdA1 GLU 519 HB2 0.04 0.02 -0.09 -0.04 2.09 2.01 2ncdA1 GLU 519 HB3 0.04 -0.04 0.10 -0.04 1.99 2.05 2ncdA1 GLU 519 HG2 0.04 0.01 -0.23 -0.04 2.34 2.11 2ncdA1 GLU 519 HG3 0.02 0.02 -0.15 -0.04 2.34 2.19 2ncdA1 GLU 520 H 0.09 0.66 0.28 -0.55 8.60 9.08 2ncdA1 GLU 520 HA 0.10 0.18 1.04 -0.75 4.29 4.85 2ncdA1 GLU 520 HB2 0.09 -0.02 0.09 -0.04 2.09 2.22 2ncdA1 GLU 520 HB3 0.16 0.02 -0.05 -0.04 1.99 2.08 2ncdA1 GLU 520 HG2 0.11 -0.03 -0.24 -0.04 2.34 2.13 2ncdA1 GLU 520 HG3 0.10 -0.00 -0.05 -0.04 2.34 2.35 2ncdA1 THR 521 H 0.11 0.18 0.14 -0.55 8.28 8.16 2ncdA1 THR 521 HA 0.07 0.23 0.89 -0.75 4.39 4.83 2ncdA1 THR 521 HB 0.07 0.03 0.02 -0.04 4.32 4.40 2ncdA1 THR 521 HG23 0.06 -0.01 0.02 -0.04 1.22 1.25 2ncdA1 VAL 522 H 0.10 0.73 0.34 -0.55 8.24 8.86 2ncdA1 VAL 522 HA 0.21 -0.06 0.38 -0.75 4.13 3.90 2ncdA1 VAL 522 HB 0.25 0.01 0.05 -0.04 2.12 2.39 2ncdA1 VAL 522 HG13 0.25 -0.06 -0.12 -0.04 0.97 1.00 2ncdA1 VAL 522 HG23 0.06 0.07 -0.01 -0.04 0.95 1.02 2ncdA1 LEU 523 H 0.69 0.01 0.21 -0.55 8.37 8.73 2ncdA1 LEU 523 HA 0.14 0.19 0.59 -0.75 4.35 4.51 2ncdA1 LEU 523 HB2 0.07 -0.13 0.21 -0.04 1.64 1.75 2ncdA1 LEU 523 HB3 0.02 0.00 -0.01 -0.04 1.64 1.62 2ncdA1 LEU 523 HG -0.03 0.01 0.05 -0.04 1.64 1.62 2ncdA1 LEU 523 HD13 0.07 0.05 -0.01 -0.04 0.93 1.00 2ncdA1 LEU 523 HD23 -0.32 -0.01 0.05 -0.04 0.89 0.58 2ncdA1 ASP 524 H 0.13 0.05 0.16 -0.55 8.40 8.20 2ncdA1 ASP 524 HA -0.27 0.27 0.48 -0.75 4.63 4.36 2ncdA1 ASP 524 HB2 -0.22 0.06 0.18 -0.04 2.71 2.69 2ncdA1 ASP 524 HB3 -0.06 0.23 -0.09 -0.04 2.70 2.74 2ncdA1 PRO 525 HA -0.58 0.11 0.42 -0.51 4.44 3.88 2ncdA1 PRO 525 HB2 -0.20 0.02 0.03 -0.04 2.28 2.08 2ncdA1 PRO 525 HB3 -0.20 0.10 0.03 -0.04 2.02 1.91 2ncdA1 PRO 525 HG2 -0.25 0.10 0.08 -0.04 2.03 1.91 2ncdA1 PRO 525 HG3 -0.72 0.12 0.08 -0.04 2.03 1.47 2ncdA1 PRO 525 HD2 -0.35 0.09 0.21 -0.04 3.68 3.59 2ncdA1 PRO 525 HD3 -0.81 0.24 0.21 -0.04 3.65 3.25 2ncdA1 ASN 526 H -0.14 0.19 -0.10 -0.55 8.53 7.94 2ncdA1 ASN 526 HA -0.01 0.11 0.42 -0.75 4.76 4.53 2ncdA1 ASN 526 HB2 -0.03 -0.02 0.07 -0.04 2.88 2.85 2ncdA1 ASN 526 HB3 -0.00 0.05 -0.02 -0.04 2.79 2.77 2ncdA1 ASN 526 HD21 -0.04 0.06 0.01 -0.04 7.03 7.01 2ncdA1 ASN 526 HD22 -0.04 0.01 0.01 -0.04 7.74 7.68 2ncdA1 HIS 527 H 0.07 0.09 -0.24 -0.55 8.41 7.78 2ncdA1 HIS 527 HA 0.06 0.09 0.39 -0.75 4.63 4.43 2ncdA1 HIS 527 HB2 0.01 0.04 0.13 -0.04 3.26 3.40 2ncdA1 HIS 527 HB3 0.03 -0.04 0.18 -0.04 3.20 3.32 2ncdA1 HIS 527 HD2 0.14 -0.01 0.11 -0.04 6.97 7.17 2ncdA1 HIS 527 HE1 0.08 0.15 -0.07 -0.04 7.75 7.86 2ncdA1 LEU 528 H 0.04 0.36 -0.31 -0.55 8.37 7.91 2ncdA1 LEU 528 HA -0.03 0.06 0.50 -0.75 4.35 4.12 2ncdA1 LEU 528 HB2 0.21 0.00 0.05 -0.04 1.64 1.86 2ncdA1 LEU 528 HB3 0.17 0.13 0.11 -0.04 1.64 2.00 2ncdA1 LEU 528 HG 0.14 -0.02 -0.16 -0.04 1.64 1.56 2ncdA1 LEU 528 HD13 0.15 -0.01 -0.01 -0.04 0.93 1.01 2ncdA1 LEU 528 HD23 0.20 0.01 -0.07 -0.04 0.89 0.99 2ncdA1 ARG 529 H 0.05 0.52 -0.05 -0.55 8.46 8.42 2ncdA1 ARG 529 HA 0.04 0.02 0.37 -0.75 4.34 4.01 2ncdA1 ARG 529 HB2 0.05 0.09 0.23 -0.04 1.90 2.23 2ncdA1 ARG 529 HB3 0.07 -0.03 0.01 -0.04 1.80 1.81 2ncdA1 ARG 529 HG2 0.02 -0.03 0.02 -0.04 1.67 1.65 2ncdA1 ARG 529 HG3 0.02 0.18 0.01 -0.04 1.67 1.84 2ncdA1 ARG 529 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 2ncdA1 ARG 529 HD3 0.00 0.02 -0.03 -0.04 3.22 3.16 2ncdA1 HIS 530 H 0.16 0.56 -0.22 -0.55 8.41 8.36 2ncdA1 HIS 530 HA 0.04 0.03 0.44 -0.75 4.63 4.39 2ncdA1 HIS 530 HB2 0.04 0.00 0.07 -0.04 3.26 3.34 2ncdA1 HIS 530 HB3 0.09 0.10 0.15 -0.04 3.20 3.50 2ncdA1 HIS 530 HD2 -0.02 -0.01 0.01 -0.04 6.97 6.90 2ncdA1 HIS 530 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 2ncdA1 LEU 531 H -0.03 0.53 -0.08 -0.55 8.37 8.25 2ncdA1 LEU 531 HA -0.37 0.01 0.38 -0.75 4.35 3.62 2ncdA1 LEU 531 HB2 -0.04 0.10 0.15 -0.04 1.64 1.81 2ncdA1 LEU 531 HB3 -0.29 -0.04 -0.00 -0.04 1.64 1.26 2ncdA1 LEU 531 HG -0.31 0.34 0.14 -0.04 1.64 1.76 2ncdA1 LEU 531 HD13 -0.11 -0.03 -0.06 -0.04 0.93 0.70 2ncdA1 LEU 531 HD23 0.00 -0.02 0.01 -0.04 0.89 0.83 2ncdA1 MET 532 H -0.08 0.59 -0.32 -0.55 8.47 8.11 2ncdA1 MET 532 HA -0.27 0.01 0.43 -0.75 4.52 3.94 2ncdA1 MET 532 HB2 -0.01 0.12 0.13 -0.04 2.15 2.34 2ncdA1 MET 532 HB3 -0.01 -0.06 -0.04 -0.04 2.03 1.88 2ncdA1 MET 532 HG2 0.34 -0.05 -0.04 -0.04 2.63 2.84 2ncdA1 MET 532 HG3 0.22 0.12 -0.00 -0.04 2.56 2.85 2ncdA1 MET 532 HE3 0.08 -0.00 -0.11 -0.04 2.10 2.02 2ncdA1 HIS 533 H -0.00 0.60 -0.03 -0.55 8.41 8.42 2ncdA1 HIS 533 HA -0.07 -0.01 0.44 -0.75 4.63 4.23 2ncdA1 HIS 533 HB2 -0.04 0.19 0.22 -0.04 3.26 3.60 2ncdA1 HIS 533 HB3 -0.05 -0.00 -0.01 -0.04 3.20 3.10 2ncdA1 HIS 533 HD2 -0.01 0.00 -0.02 -0.04 6.97 6.90 2ncdA1 HIS 533 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 2ncdA1 THR 534 H -0.23 0.67 -0.20 -0.55 8.28 7.97 2ncdA1 THR 534 HA -0.12 -0.01 0.37 -0.75 4.39 3.88 2ncdA1 THR 534 HB -0.37 0.13 0.18 -0.04 4.32 4.22 2ncdA1 THR 534 HG23 -0.15 0.01 -0.11 -0.04 1.22 0.93 2ncdA1 ALA 535 H -0.37 0.52 -0.09 -0.55 8.40 7.92 2ncdA1 ALA 535 HA -0.13 0.24 0.45 -0.75 4.34 4.14 2ncdA1 ALA 535 HB3 -0.34 -0.01 0.06 -0.04 1.41 1.08 2ncdA1 LYS 536 H -0.10 0.68 -0.14 -0.55 8.42 8.30 2ncdA1 LYS 536 HA -0.03 -0.02 0.41 -0.75 4.32 3.92 2ncdA1 LYS 536 HB2 -0.08 -0.03 0.09 -0.04 1.87 1.81 2ncdA1 LYS 536 HB3 -0.08 0.10 0.18 -0.04 1.79 1.95 2ncdA1 LYS 536 HG2 -0.08 -0.01 -0.05 -0.04 1.46 1.28 2ncdA1 LYS 536 HG3 -0.02 -0.01 -0.24 -0.04 1.46 1.15 2ncdA1 LYS 536 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.58 2ncdA1 LYS 536 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.59 2ncdA1 LYS 536 HE2 -0.11 0.01 -0.04 -0.04 2.99 2.81 2ncdA1 LYS 536 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.86 2ncdA1 MET 537 H -0.02 0.58 -0.24 -0.55 8.47 8.24 2ncdA1 MET 537 HA 0.00 -0.03 0.42 -0.75 4.52 4.16 2ncdA1 MET 537 HB2 -0.02 0.21 0.18 -0.04 2.15 2.48 2ncdA1 MET 537 HB3 -0.01 -0.08 0.04 -0.04 2.03 1.94 2ncdA1 MET 537 HG2 0.11 0.22 0.08 -0.04 2.63 3.01 2ncdA1 MET 537 HG3 0.01 -0.08 0.01 -0.04 2.56 2.46 2ncdA1 MET 537 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 2ncdA1 ASN 538 H -0.04 0.38 -0.27 -0.55 8.53 8.04 2ncdA1 ASN 538 HA -0.03 0.08 0.70 -0.75 4.76 4.75 2ncdA1 ASN 538 HB2 -0.05 0.15 0.17 -0.04 2.88 3.12 2ncdA1 ASN 538 HB3 -0.02 -0.07 0.00 -0.04 2.79 2.66 2ncdA1 ASN 538 HD21 -0.03 -0.13 -0.21 -0.04 7.03 6.62 2ncdA1 ASN 538 HD22 -0.04 0.27 -0.17 -0.04 7.74 7.76 2ncdA1 ARG 539 H -0.03 0.46 -0.18 -0.55 8.46 8.16 2ncdA1 ARG 539 HA -0.03 0.01 0.35 -0.75 4.34 3.92 2ncdA1 ARG 539 HB2 0.00 -0.01 0.09 -0.04 1.90 1.94 2ncdA1 ARG 539 HB3 -0.02 0.22 0.18 -0.04 1.80 2.14 2ncdA1 ARG 539 HG2 -0.02 -0.06 -0.03 -0.04 1.67 1.53 2ncdA1 ARG 539 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.60 2ncdA1 ARG 539 HD2 0.01 0.03 -0.02 -0.04 3.22 3.19 2ncdA1 ARG 539 HD3 0.03 0.01 0.01 -0.04 3.22 3.22 2ncdA1 ALA 540 H -0.03 0.19 -0.81 -0.55 8.40 7.21 2ncdA1 ALA 540 HA -0.04 0.01 0.16 -0.75 4.34 3.72 2ncdA1 ALA 540 HB3 -0.05 0.03 -0.02 -0.04 1.41 1.32 2ncdA1 THR 541 H -0.04 0.00 -0.60 -0.55 8.28 7.09 2ncdA1 THR 541 HA -0.09 0.05 0.45 -0.75 4.39 4.05 2ncdA1 THR 541 HB -0.04 -0.09 -0.06 -0.04 4.32 4.09 2ncdA1 THR 541 HG23 -0.04 0.03 0.10 -0.04 1.22 1.26 2ncdA1 ALA 542 H -0.09 0.13 0.24 -0.55 8.40 8.13 2ncdA1 ALA 542 HA -0.05 0.00 0.38 -0.75 4.34 3.91 2ncdA1 ALA 542 HB3 -0.07 0.01 0.10 -0.04 1.41 1.42 2ncdA1 SER 543 H -0.03 0.24 0.22 -0.55 8.46 8.34 2ncdA1 SER 543 HA -0.02 0.09 0.65 -0.75 4.49 4.46 2ncdA1 SER 543 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.00 2ncdA1 SER 543 HB3 -0.02 0.06 0.07 -0.04 3.93 4.00 2ncdA1 THR 544 H -0.03 -0.05 -0.35 -0.55 8.28 7.30 2ncdA1 THR 544 HA -0.02 0.22 0.86 -0.75 4.39 4.69 2ncdA1 THR 544 HB -0.02 0.05 0.01 -0.04 4.32 4.33 2ncdA1 THR 544 HG23 -0.03 -0.02 0.07 -0.04 1.22 1.19 2ncdA1 ALA 545 H -0.03 0.18 0.12 -0.55 8.40 8.12 2ncdA1 ALA 545 HA -0.02 0.20 0.82 -0.75 4.34 4.58 2ncdA1 ALA 545 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 2ncdA1 GLY 546 H -0.02 0.16 0.14 -0.55 8.43 8.16 2ncdA1 GLY 546 HA2 -0.02 0.02 0.42 -0.51 4.01 3.92 2ncdA1 GLY 546 HA3 -0.03 0.12 0.41 -0.51 4.01 4.00 2ncdA1 ASN 547 H -0.02 0.18 0.00 -0.55 8.53 8.14 2ncdA1 ASN 547 HA -0.04 0.19 0.50 -0.75 4.76 4.65 2ncdA1 ASN 547 HB2 -0.01 0.02 0.01 -0.04 2.88 2.86 2ncdA1 ASN 547 HB3 -0.02 -0.03 0.14 -0.04 2.79 2.85 2ncdA1 ASN 547 HD21 -0.02 0.04 -0.10 -0.04 7.03 6.92 2ncdA1 ASN 547 HD22 -0.02 0.00 0.03 -0.04 7.74 7.71 2ncdA1 GLU 548 H -0.02 -0.00 -0.60 -0.55 8.60 7.43 2ncdA1 GLU 548 HA 0.02 0.11 0.30 -0.75 4.29 3.96 2ncdA1 GLU 548 HB2 0.02 -0.05 0.07 -0.04 2.09 2.09 2ncdA1 GLU 548 HB3 0.02 0.04 -0.02 -0.04 1.99 1.98 2ncdA1 GLU 548 HG2 0.12 0.06 0.17 -0.04 2.34 2.64 2ncdA1 GLU 548 HG3 0.05 0.02 0.08 -0.04 2.34 2.44 2ncdA1 ARG 549 H -0.10 0.02 -0.59 -0.55 8.46 7.23 2ncdA1 ARG 549 HA -0.31 0.27 0.88 -0.75 4.34 4.42 2ncdA1 ARG 549 HB2 -0.44 -0.02 -0.09 -0.04 1.90 1.30 2ncdA1 ARG 549 HB3 -0.35 0.03 0.04 -0.04 1.80 1.48 2ncdA1 ARG 549 HG2 -1.60 0.00 0.09 -0.04 1.67 0.12 2ncdA1 ARG 549 HG3 -1.62 -0.02 0.00 -0.04 1.67 -0.00 2ncdA1 ARG 549 HD2 -0.40 -0.00 -0.03 -0.04 3.22 2.74 2ncdA1 ARG 549 HD3 -0.38 0.01 -0.12 -0.04 3.22 2.70 2ncdA1 SER 550 H -0.10 0.02 0.13 -0.55 8.46 7.96 2ncdA1 SER 550 HA -0.10 0.23 0.72 -0.75 4.49 4.59 2ncdA1 SER 550 HB2 -0.08 -0.28 0.13 -0.04 3.95 3.69 2ncdA1 SER 550 HB3 -0.06 0.04 0.20 -0.04 3.93 4.07 2ncdA1 SER 551 H -0.04 0.56 0.26 -0.55 8.46 8.70 2ncdA1 SER 551 HA -0.02 0.08 0.60 -0.75 4.49 4.40 2ncdA1 SER 551 HB2 -0.01 -0.12 0.19 -0.04 3.95 3.97 2ncdA1 SER 551 HB3 -0.02 -0.02 0.17 -0.04 3.93 4.03 2ncdA1 ARG 552 H -0.00 0.01 -0.87 -0.55 8.46 7.04 2ncdA1 ARG 552 HA -0.03 0.19 0.96 -0.75 4.34 4.71 2ncdA1 ARG 552 HB2 0.16 0.08 -0.24 -0.04 1.90 1.86 2ncdA1 ARG 552 HB3 0.15 0.08 0.23 -0.04 1.80 2.21 2ncdA1 ARG 552 HG2 0.02 -0.09 -0.30 -0.04 1.67 1.26 2ncdA1 ARG 552 HG3 0.06 -0.01 0.01 -0.04 1.67 1.69 2ncdA1 ARG 552 HD2 0.01 -0.08 -0.00 -0.04 3.22 3.11 2ncdA1 ARG 552 HD3 -0.01 0.07 0.06 -0.04 3.22 3.30 2ncdA1 SER 553 H -0.05 0.27 -0.19 -0.55 8.46 7.94 2ncdA1 SER 553 HA -0.11 0.23 1.23 -0.75 4.49 5.09 2ncdA1 SER 553 HB2 0.09 0.05 0.10 -0.04 3.95 4.14 2ncdA1 SER 553 HB3 0.16 -0.02 0.04 -0.04 3.93 4.07 2ncdA1 HIS 554 H -0.01 0.56 0.43 -0.55 8.41 8.84 2ncdA1 HIS 554 HA 0.07 0.33 0.91 -0.75 4.63 5.18 2ncdA1 HIS 554 HB2 0.10 -0.11 0.03 -0.04 3.26 3.25 2ncdA1 HIS 554 HB3 0.11 0.05 -0.03 -0.04 3.20 3.28 2ncdA1 HIS 554 HD2 0.08 -0.06 0.00 -0.04 6.97 6.95 2ncdA1 HIS 554 HE1 0.03 0.05 -0.05 -0.04 7.75 7.73 2ncdA1 ALA 555 H 0.15 0.78 0.37 -0.55 8.40 9.14 2ncdA1 ALA 555 HA 0.11 0.24 1.12 -0.75 4.34 5.05 2ncdA1 ALA 555 HB3 0.07 -0.02 0.14 -0.04 1.41 1.55 2ncdA1 VAL 556 H 0.08 0.68 0.30 -0.55 8.24 8.76 2ncdA1 VAL 556 HA 0.02 0.29 1.14 -0.75 4.13 4.83 2ncdA1 VAL 556 HB 0.04 -0.07 0.00 -0.04 2.12 2.05 2ncdA1 VAL 556 HG13 -0.03 0.01 -0.30 -0.04 0.97 0.61 2ncdA1 VAL 556 HG23 0.07 -0.01 -0.33 -0.04 0.95 0.64 2ncdA1 THR 557 H -0.05 0.78 0.33 -0.55 8.28 8.79 2ncdA1 THR 557 HA -0.25 0.21 1.15 -0.75 4.39 4.74 2ncdA1 THR 557 HB -0.10 -0.05 0.23 -0.04 4.32 4.36 2ncdA1 THR 557 HG23 -0.45 0.01 -0.08 -0.04 1.22 0.66 2ncdA1 LYS 558 H -0.29 0.45 0.30 -0.55 8.42 8.32 2ncdA1 LYS 558 HA -0.13 0.37 1.27 -0.75 4.32 5.07 2ncdA1 LYS 558 HB2 -0.09 -0.02 -0.08 -0.04 1.87 1.64 2ncdA1 LYS 558 HB3 -0.11 -0.08 0.10 -0.04 1.79 1.66 2ncdA1 LYS 558 HG2 -0.08 -0.04 -0.33 -0.04 1.46 0.98 2ncdA1 LYS 558 HG3 -0.07 0.06 -0.14 -0.04 1.46 1.27 2ncdA1 LYS 558 HD2 -0.04 0.03 -0.12 -0.04 1.69 1.51 2ncdA1 LYS 558 HD3 -0.04 -0.06 -0.10 -0.04 1.68 1.43 2ncdA1 LYS 558 HE2 -0.04 -0.02 -0.13 -0.04 2.99 2.75 2ncdA1 LYS 558 HE3 -0.03 0.05 -0.14 -0.04 2.99 2.84 2ncdA1 LEU 559 H -0.11 0.78 0.33 -0.55 8.37 8.83 2ncdA1 LEU 559 HA -0.11 0.21 0.93 -0.75 4.35 4.63 2ncdA1 LEU 559 HB2 -0.09 -0.04 0.24 -0.04 1.64 1.71 2ncdA1 LEU 559 HB3 -0.09 0.01 -0.01 -0.04 1.64 1.51 2ncdA1 LEU 559 HG -0.12 0.03 -0.19 -0.04 1.64 1.32 2ncdA1 LEU 559 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.72 2ncdA1 LEU 559 HD23 -0.15 0.04 -0.16 -0.04 0.89 0.58 2ncdA1 GLU 560 H -0.06 0.63 0.23 -0.55 8.60 8.86 2ncdA1 GLU 560 HA -0.04 0.13 0.80 -0.75 4.29 4.43 2ncdA1 GLU 560 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.10 2ncdA1 GLU 560 HB3 -0.02 -0.02 0.25 -0.04 1.99 2.16 2ncdA1 GLU 560 HG2 -0.00 -0.06 -0.27 -0.04 2.34 1.96 2ncdA1 GLU 560 HG3 -0.01 0.19 -0.01 -0.04 2.34 2.46 2ncdA1 LEU 561 H -0.03 0.49 0.06 -0.55 8.37 8.33 2ncdA1 LEU 561 HA -0.01 0.18 0.99 -0.75 4.35 4.75 2ncdA1 LEU 561 HB2 -0.06 0.03 -0.05 -0.04 1.64 1.52 2ncdA1 LEU 561 HB3 -0.09 0.03 -0.12 -0.04 1.64 1.42 2ncdA1 LEU 561 HG -0.09 0.04 -0.18 -0.04 1.64 1.36 2ncdA1 LEU 561 HD13 -0.19 -0.01 -0.24 -0.04 0.93 0.45 2ncdA1 LEU 561 HD23 -0.15 -0.01 -0.24 -0.04 0.89 0.45 2ncdA1 ILE 562 H 0.08 0.53 0.29 -0.55 8.25 8.60 2ncdA1 ILE 562 HA 0.04 0.30 1.16 -0.75 4.18 4.92 2ncdA1 ILE 562 HB 0.03 -0.09 0.18 -0.04 1.89 1.97 2ncdA1 ILE 562 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.36 2ncdA1 ILE 562 HG13 0.02 -0.02 -0.39 -0.04 1.21 0.77 2ncdA1 ILE 562 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 2ncdA1 ILE 562 HD13 0.02 0.07 -0.05 -0.04 0.88 0.88 2ncdA1 GLY 563 H -0.01 1.05 0.41 -0.55 8.43 9.34 2ncdA1 GLY 563 HA2 -0.84 0.17 0.94 -0.51 4.01 3.76 2ncdA1 GLY 563 HA3 -0.79 0.09 0.31 -0.51 4.01 3.11 2ncdA1 ARG 564 H -0.11 0.86 0.41 -0.55 8.46 9.07 2ncdA1 ARG 564 HA 0.11 0.19 1.01 -0.75 4.34 4.89 2ncdA1 ARG 564 HB2 -0.02 0.11 0.14 -0.04 1.90 2.09 2ncdA1 ARG 564 HB3 -0.03 -0.08 -0.04 -0.04 1.80 1.61 2ncdA1 ARG 564 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.55 2ncdA1 ARG 564 HG3 0.02 0.01 -0.27 -0.04 1.67 1.39 2ncdA1 ARG 564 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.09 2ncdA1 ARG 564 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.07 2ncdA1 HIS 565 H -0.14 0.42 0.03 -0.55 8.41 8.17 2ncdA1 HIS 565 HA -0.43 -0.05 1.00 -0.75 4.63 4.40 2ncdA1 HIS 565 HB2 -3.06 0.01 -0.13 -0.04 3.26 0.05 2ncdA1 HIS 565 HB3 -1.03 0.33 0.15 -0.04 3.20 2.61 2ncdA1 HIS 565 HD2 -0.33 -0.17 -0.69 -0.04 6.97 5.74 2ncdA1 HIS 565 HE1 0.03 0.27 0.08 -0.04 7.75 8.10 2ncdA1 ALA 566 H -0.20 0.13 0.02 -0.55 8.40 7.81 2ncdA1 ALA 566 HA -0.07 -0.03 0.59 -0.75 4.34 4.07 2ncdA1 ALA 566 HB3 -0.08 0.02 0.07 -0.04 1.41 1.38 2ncdA1 GLU 567 H -0.05 0.04 0.24 -0.55 8.60 8.28 2ncdA1 GLU 567 HA -0.05 -0.02 0.35 -0.75 4.29 3.82 2ncdA1 GLU 567 HB2 -0.07 -0.05 -0.34 -0.04 2.09 1.59 2ncdA1 GLU 567 HB3 -0.03 0.15 0.36 -0.04 1.99 2.43 2ncdA1 GLU 567 HG2 -0.04 -0.04 0.12 -0.04 2.34 2.34 2ncdA1 GLU 567 HG3 -0.04 -0.04 0.04 -0.04 2.34 2.26 2ncdA1 LYS 568 H -0.06 -0.59 0.21 -0.55 8.42 7.43 2ncdA1 LYS 568 HA -0.20 -0.02 0.33 -0.75 4.32 3.68 2ncdA1 LYS 568 HB2 -0.24 0.21 -0.13 -0.04 1.87 1.66 2ncdA1 LYS 568 HB3 -0.45 0.15 -0.18 -0.04 1.79 1.28 2ncdA1 LYS 568 HG2 -1.52 0.01 0.03 -0.04 1.46 -0.06 2ncdA1 LYS 568 HG3 -0.56 -0.01 0.15 -0.04 1.46 0.99 2ncdA1 LYS 568 HD2 -0.38 -0.08 0.10 -0.04 1.69 1.29 2ncdA1 LYS 568 HD3 -0.47 0.07 0.13 -0.04 1.68 1.37 2ncdA1 LYS 568 HE2 -1.31 0.00 0.03 -0.04 2.99 1.67 2ncdA1 LYS 568 HE3 -1.06 0.01 0.03 -0.04 2.99 1.92 2ncdA1 GLN 569 H -0.07 -0.57 0.28 -0.55 8.47 7.56 2ncdA1 GLN 569 HA -0.06 -0.07 0.38 -0.75 4.36 3.86 2ncdA1 GLN 569 HB2 -0.04 -0.20 0.25 -0.04 2.15 2.12 2ncdA1 GLN 569 HB3 -0.05 -0.07 0.09 -0.04 2.02 1.95 2ncdA1 GLN 569 HG2 -0.06 -0.06 -0.11 -0.04 2.40 2.13 2ncdA1 GLN 569 HG3 -0.10 0.15 -0.96 -0.04 2.39 1.45 2ncdA1 GLN 569 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.85 2ncdA1 GLN 569 HE22 -0.08 0.05 -0.02 -0.04 7.69 7.60 2ncdA1 GLU 570 H -0.02 -0.04 0.16 -0.55 8.60 8.15 2ncdA1 GLU 570 HA 0.03 -0.12 0.49 -0.75 4.29 3.93 2ncdA1 GLU 570 HB2 0.08 -0.00 0.12 -0.04 2.09 2.26 2ncdA1 GLU 570 HB3 0.02 -0.05 -0.08 -0.04 1.99 1.83 2ncdA1 GLU 570 HG2 -0.06 0.52 0.24 -0.04 2.34 3.00 2ncdA1 GLU 570 HG3 0.25 0.02 -0.14 -0.04 2.34 2.43 2ncdA1 ILE 571 H 0.07 0.04 0.19 -0.55 8.25 8.00 2ncdA1 ILE 571 HA 0.18 0.24 0.90 -0.75 4.18 4.75 2ncdA1 ILE 571 HB 0.04 -0.11 0.03 -0.04 1.89 1.81 2ncdA1 ILE 571 HG12 0.06 -0.06 0.00 -0.04 1.49 1.44 2ncdA1 ILE 571 HG13 0.06 0.04 -0.00 -0.04 1.21 1.27 2ncdA1 ILE 571 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 2ncdA1 ILE 571 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 2ncdA1 SER 572 H 0.11 0.36 0.23 -0.55 8.46 8.61 2ncdA1 SER 572 HA 0.01 0.12 0.74 -0.75 4.49 4.60 2ncdA1 SER 572 HB2 -0.10 0.09 -0.10 -0.04 3.95 3.80 2ncdA1 SER 572 HB3 -0.16 -0.04 0.09 -0.04 3.93 3.78 2ncdA1 VAL 573 H -0.02 0.20 0.14 -0.55 8.24 8.00 2ncdA1 VAL 573 HA -0.00 0.28 1.34 -0.75 4.13 5.00 2ncdA1 VAL 573 HB -0.02 -0.02 0.17 -0.04 2.12 2.21 2ncdA1 VAL 573 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 2ncdA1 VAL 573 HG23 0.01 -0.04 -0.08 -0.04 0.95 0.79 2ncdA1 GLY 574 H -0.01 0.88 0.42 -0.55 8.43 9.17 2ncdA1 GLY 574 HA2 -0.03 0.21 0.55 -0.51 4.01 4.23 2ncdA1 GLY 574 HA3 -0.04 0.30 0.39 -0.51 4.01 4.15 2ncdA1 SER 575 H -0.01 0.54 0.34 -0.55 8.46 8.78 2ncdA1 SER 575 HA -0.04 0.12 0.75 -0.75 4.49 4.56 2ncdA1 SER 575 HB2 -0.04 -0.07 0.00 -0.04 3.95 3.80 2ncdA1 SER 575 HB3 -0.03 0.13 -0.39 -0.04 3.93 3.60 2ncdA1 ILE 576 H -0.06 0.54 0.30 -0.55 8.25 8.48 2ncdA1 ILE 576 HA -0.04 0.22 1.07 -0.75 4.18 4.68 2ncdA1 ILE 576 HB -0.06 -0.03 0.19 -0.04 1.89 1.94 2ncdA1 ILE 576 HG12 -0.02 0.03 -0.05 -0.04 1.49 1.41 2ncdA1 ILE 576 HG13 -0.04 0.03 -0.30 -0.04 1.21 0.86 2ncdA1 ILE 576 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.61 2ncdA1 ILE 576 HD13 -0.05 -0.00 -0.05 -0.04 0.88 0.74 2ncdA1 ASN 577 H -0.07 0.70 0.24 -0.55 8.53 8.86 2ncdA1 ASN 577 HA -0.10 0.24 1.10 -0.75 4.76 5.25 2ncdA1 ASN 577 HB2 -0.13 0.08 0.33 -0.04 2.88 3.11 2ncdA1 ASN 577 HB3 -0.13 -0.06 -0.01 -0.04 2.79 2.55 2ncdA1 ASN 577 HD21 -0.04 -0.05 -0.21 -0.04 7.03 6.69 2ncdA1 ASN 577 HD22 -0.05 0.48 0.01 -0.04 7.74 8.14 2ncdA1 LEU 578 H -0.10 0.71 0.32 -0.55 8.37 8.75 2ncdA1 LEU 578 HA -0.09 0.16 0.95 -0.75 4.35 4.62 2ncdA1 LEU 578 HB2 -0.05 -0.06 0.19 -0.04 1.64 1.68 2ncdA1 LEU 578 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.57 2ncdA1 LEU 578 HG -0.06 -0.02 -0.21 -0.04 1.64 1.31 2ncdA1 LEU 578 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.78 2ncdA1 LEU 578 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 2ncdA1 VAL 579 H -0.11 0.88 0.42 -0.55 8.24 8.88 2ncdA1 VAL 579 HA 0.01 0.32 1.35 -0.75 4.13 5.06 2ncdA1 VAL 579 HB -0.11 0.02 0.20 -0.04 2.12 2.19 2ncdA1 VAL 579 HG13 0.22 -0.02 -0.28 -0.04 0.97 0.85 2ncdA1 VAL 579 HG23 -0.15 -0.00 -0.26 -0.04 0.95 0.50 2ncdA1 ASP 580 H 0.08 0.65 0.33 -0.55 8.40 8.91 2ncdA1 ASP 580 HA 0.10 0.05 0.87 -0.75 4.63 4.90 2ncdA1 ASP 580 HB2 0.04 -0.04 0.10 -0.04 2.71 2.77 2ncdA1 ASP 580 HB3 0.06 -0.02 0.31 -0.04 2.70 3.01 2ncdA1 LEU 581 H 0.18 0.34 0.21 -0.55 8.37 8.55 2ncdA1 LEU 581 HA 0.36 -0.03 0.48 -0.75 4.35 4.41 2ncdA1 LEU 581 HB2 0.17 0.22 0.24 -0.04 1.64 2.24 2ncdA1 LEU 581 HB3 0.22 0.02 0.13 -0.04 1.64 1.97 2ncdA1 LEU 581 HG 0.37 -0.04 -0.01 -0.04 1.64 1.92 2ncdA1 LEU 581 HD13 0.24 0.01 -0.08 -0.04 0.93 1.06 2ncdA1 LEU 581 HD23 0.16 -0.02 -0.07 -0.04 0.89 0.92 2ncdA1 ALA 582 H 0.45 -0.02 0.04 -0.55 8.40 8.33 2ncdA1 ALA 582 HA -0.08 0.21 0.45 -0.75 4.34 4.17 2ncdA1 ALA 582 HB3 -0.34 -0.03 -0.21 -0.04 1.41 0.79 2ncdA1 GLY 583 H -0.05 0.38 0.22 -0.55 8.43 8.43 2ncdA1 GLY 583 HA2 -0.09 0.19 0.51 -0.51 4.01 4.12 2ncdA1 GLY 583 HA3 -0.05 -0.12 0.47 -0.51 4.01 3.80 2ncdA1 SER 584 H -0.18 0.26 0.08 -0.55 8.46 8.07 2ncdA1 SER 584 HA -0.12 0.25 0.68 -0.75 4.49 4.53 2ncdA1 SER 584 HB2 -0.16 0.04 0.06 -0.04 3.95 3.85 2ncdA1 SER 584 HB3 -0.70 0.02 0.02 -0.04 3.93 3.24 2ncdA1 GLU 585 H -0.05 -0.14 -0.10 -0.55 8.60 7.77 2ncdA1 GLU 585 HA -0.00 0.01 0.41 -0.75 4.29 3.95 2ncdA1 GLU 585 HB2 0.01 0.04 0.14 -0.04 2.09 2.24 2ncdA1 GLU 585 HB3 0.00 -0.16 0.17 -0.04 1.99 1.96 2ncdA1 GLU 585 HG2 -0.01 0.14 -0.30 -0.04 2.34 2.13 2ncdA1 GLU 585 HG3 0.00 0.06 -0.04 -0.04 2.34 2.33 2ncdA1 SER 586 H 0.01 0.00 0.16 -0.55 8.46 8.08 2ncdA1 SER 586 HA 0.00 0.22 0.60 -0.75 4.49 4.55 2ncdA1 SER 586 HB2 0.02 -0.07 0.12 -0.04 3.95 3.98 2ncdA1 SER 586 HB3 0.01 -0.03 -0.00 -0.04 3.93 3.87 2ncdA1 PRO 587 HA 0.01 0.12 0.22 -0.51 4.44 4.28 2ncdA1 PRO 587 HB2 0.01 0.02 0.09 -0.04 2.28 2.35 2ncdA1 PRO 587 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 2ncdA1 PRO 587 HG2 0.01 0.03 0.07 -0.04 2.03 2.09 2ncdA1 PRO 587 HG3 0.00 0.04 0.09 -0.04 2.03 2.13 2ncdA1 PRO 587 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2ncdA1 PRO 587 HD3 0.00 0.17 0.15 -0.04 3.65 3.93 2ncdA1 ASN 598 HA -0.03 0.03 0.22 -0.75 4.76 4.23 2ncdA1 ASN 598 HB2 -0.01 0.04 0.09 -0.04 2.88 2.96 2ncdA1 ASN 598 HB3 -0.01 -0.21 0.07 -0.04 2.79 2.59 2ncdA1 ASN 598 HD21 -0.01 0.04 0.06 -0.04 7.03 7.07 2ncdA1 ASN 598 HD22 -0.01 0.02 0.06 -0.04 7.74 7.78 2ncdA1 ILE 599 H -0.04 0.13 0.26 -0.55 8.25 8.05 2ncdA1 ILE 599 HA -0.14 0.13 0.59 -0.75 4.18 4.01 2ncdA1 ILE 599 HB -0.03 -0.06 0.57 -0.04 1.89 2.32 2ncdA1 ILE 599 HG12 -0.08 -0.06 0.13 -0.04 1.49 1.44 2ncdA1 ILE 599 HG13 -0.03 -0.01 0.14 -0.04 1.21 1.27 2ncdA1 ILE 599 HG23 -0.03 0.04 -0.02 -0.04 0.93 0.88 2ncdA1 ILE 599 HD13 -0.23 0.03 0.12 -0.04 0.88 0.76 2ncdA1 ASN 600 H -0.01 0.04 -0.23 -0.55 8.53 7.79 2ncdA1 ASN 600 HA 0.04 0.26 0.87 -0.75 4.76 5.18 2ncdA1 ASN 600 HB2 0.03 -0.01 0.10 -0.04 2.88 2.95 2ncdA1 ASN 600 HB3 -0.00 0.12 -0.23 -0.04 2.79 2.64 2ncdA1 ASN 600 HD21 -0.00 0.02 -0.06 -0.04 7.03 6.95 2ncdA1 ASN 600 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 2ncdA1 ARG 601 H 0.01 0.37 -0.19 -0.55 8.46 8.11 2ncdA1 ARG 601 HA 0.01 0.11 0.41 -0.75 4.34 4.12 2ncdA1 ARG 601 HB2 0.00 0.16 0.15 -0.04 1.90 2.17 2ncdA1 ARG 601 HB3 0.02 -0.08 0.18 -0.04 1.80 1.88 2ncdA1 ARG 601 HG2 0.01 -0.10 0.02 -0.04 1.67 1.56 2ncdA1 ARG 601 HG3 0.00 -0.06 0.01 -0.04 1.67 1.58 2ncdA1 ARG 601 HD2 -0.00 -0.02 0.08 -0.04 3.22 3.24 2ncdA1 ARG 601 HD3 0.00 0.02 0.10 -0.04 3.22 3.30 2ncdA1 SER 602 H 0.07 0.19 -0.08 -0.55 8.46 8.10 2ncdA1 SER 602 HA 0.01 -0.03 0.28 -0.75 4.49 3.99 2ncdA1 SER 602 HB2 0.25 0.13 0.02 -0.04 3.95 4.31 2ncdA1 SER 602 HB3 -0.14 0.10 -0.10 -0.04 3.93 3.74 2ncdA1 LEU 603 H 0.13 0.17 -0.47 -0.55 8.37 7.66 2ncdA1 LEU 603 HA 0.00 0.06 0.48 -0.75 4.35 4.13 2ncdA1 LEU 603 HB2 0.37 -0.05 0.02 -0.04 1.64 1.93 2ncdA1 LEU 603 HB3 0.09 0.13 0.03 -0.04 1.64 1.85 2ncdA1 LEU 603 HG 0.04 -0.00 -0.18 -0.04 1.64 1.46 2ncdA1 LEU 603 HD13 0.10 -0.03 0.03 -0.04 0.93 0.98 2ncdA1 LEU 603 HD23 -0.05 0.02 -0.14 -0.04 0.89 0.68 2ncdA1 SER 604 H 0.02 0.52 -0.03 -0.55 8.46 8.43 2ncdA1 SER 604 HA -0.03 0.08 0.53 -0.75 4.49 4.32 2ncdA1 SER 604 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 2ncdA1 SER 604 HB3 0.00 0.15 0.24 -0.04 3.93 4.29 2ncdA1 GLU 605 H -0.01 0.80 0.04 -0.55 8.60 8.88 2ncdA1 GLU 605 HA -0.03 0.07 0.39 -0.75 4.29 3.96 2ncdA1 GLU 605 HB2 -0.01 -0.07 -0.09 -0.04 2.09 1.88 2ncdA1 GLU 605 HB3 -0.02 0.01 -0.08 -0.04 1.99 1.86 2ncdA1 GLU 605 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.25 2ncdA1 GLU 605 HG3 -0.01 0.09 -0.28 -0.04 2.34 2.11 2ncdA1 LEU 606 H -0.05 0.35 -0.45 -0.55 8.37 7.67 2ncdA1 LEU 606 HA -0.07 0.01 0.39 -0.75 4.35 3.93 2ncdA1 LEU 606 HB2 -0.09 0.19 0.14 -0.04 1.64 1.84 2ncdA1 LEU 606 HB3 -0.11 0.11 0.04 -0.04 1.64 1.65 2ncdA1 LEU 606 HG -0.11 -0.06 -0.10 -0.04 1.64 1.32 2ncdA1 LEU 606 HD13 -0.41 0.00 -0.14 -0.04 0.93 0.34 2ncdA1 LEU 606 HD23 -0.24 -0.01 -0.03 -0.04 0.89 0.57 2ncdA1 THR 607 H -0.10 0.33 -0.44 -0.55 8.28 7.53 2ncdA1 THR 607 HA -0.19 0.03 0.39 -0.75 4.39 3.87 2ncdA1 THR 607 HB -0.14 0.21 0.23 -0.04 4.32 4.59 2ncdA1 THR 607 HG23 -0.10 -0.01 -0.16 -0.04 1.22 0.90 2ncdA1 ASN 608 H -0.06 0.29 -0.20 -0.55 8.53 8.02 2ncdA1 ASN 608 HA -0.02 0.06 0.40 -0.75 4.76 4.44 2ncdA1 ASN 608 HB2 -0.05 0.07 0.15 -0.04 2.88 3.01 2ncdA1 ASN 608 HB3 -0.04 -0.01 -0.01 -0.04 2.79 2.69 2ncdA1 ASN 608 HD21 -0.02 -0.04 -0.06 -0.04 7.03 6.88 2ncdA1 ASN 608 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.64 2ncdA1 VAL 609 H -0.08 0.57 -0.14 -0.55 8.24 8.04 2ncdA1 VAL 609 HA -0.16 -0.00 0.29 -0.75 4.13 3.50 2ncdA1 VAL 609 HB -0.09 0.05 0.11 -0.04 2.12 2.15 2ncdA1 VAL 609 HG13 -0.18 0.00 -0.21 -0.04 0.97 0.54 2ncdA1 VAL 609 HG23 -0.21 0.01 -0.07 -0.04 0.95 0.63 2ncdA1 ILE 610 H -0.05 0.52 -0.20 -0.55 8.25 7.97 2ncdA1 ILE 610 HA -0.01 0.06 0.34 -0.75 4.18 3.82 2ncdA1 ILE 610 HB 0.09 0.05 0.10 -0.04 1.89 2.09 2ncdA1 ILE 610 HG12 -0.09 -0.06 0.03 -0.04 1.49 1.33 2ncdA1 ILE 610 HG13 -0.14 -0.02 -0.03 -0.04 1.21 0.97 2ncdA1 ILE 610 HG23 -0.02 -0.00 -0.20 -0.04 0.93 0.67 2ncdA1 ILE 610 HD13 -0.14 -0.01 -0.08 -0.04 0.88 0.62 2ncdA1 LEU 611 H 0.04 0.50 -0.14 -0.55 8.37 8.23 2ncdA1 LEU 611 HA -0.02 0.07 0.38 -0.75 4.35 4.02 2ncdA1 LEU 611 HB2 0.02 0.06 0.13 -0.04 1.64 1.81 2ncdA1 LEU 611 HB3 0.01 -0.01 -0.00 -0.04 1.64 1.59 2ncdA1 LEU 611 HG 0.25 0.08 0.07 -0.04 1.64 2.00 2ncdA1 LEU 611 HD13 0.10 -0.04 -0.04 -0.04 0.93 0.91 2ncdA1 LEU 611 HD23 -0.01 0.03 -0.14 -0.04 0.89 0.73 2ncdA1 ALA 612 H -0.03 0.59 -0.25 -0.55 8.40 8.16 2ncdA1 ALA 612 HA -0.02 -0.00 0.41 -0.75 4.34 3.98 2ncdA1 ALA 612 HB3 -0.05 0.00 0.05 -0.04 1.41 1.37 2ncdA1 LEU 613 H -0.03 0.65 -0.06 -0.55 8.37 8.38 2ncdA1 LEU 613 HA 0.00 -0.03 0.37 -0.75 4.35 3.95 2ncdA1 LEU 613 HB2 0.00 0.10 0.18 -0.04 1.64 1.88 2ncdA1 LEU 613 HB3 0.02 0.03 0.01 -0.04 1.64 1.67 2ncdA1 LEU 613 HG -0.02 0.00 0.01 -0.04 1.64 1.60 2ncdA1 LEU 613 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.98 2ncdA1 LEU 613 HD23 0.09 -0.01 0.00 -0.04 0.89 0.93 2ncdA1 LEU 614 H -0.02 0.34 -0.42 -0.55 8.37 7.72 2ncdA1 LEU 614 HA -0.03 0.04 0.49 -0.75 4.35 4.10 2ncdA1 LEU 614 HB2 -0.04 0.08 0.21 -0.04 1.64 1.84 2ncdA1 LEU 614 HB3 -0.05 0.15 0.04 -0.04 1.64 1.73 2ncdA1 LEU 614 HG -0.06 0.02 -0.01 -0.04 1.64 1.55 2ncdA1 LEU 614 HD13 -0.13 -0.03 -0.04 -0.04 0.93 0.69 2ncdA1 LEU 614 HD23 -0.07 0.02 0.04 -0.04 0.89 0.84 2ncdA1 GLN 615 H -0.02 0.31 -0.21 -0.55 8.47 8.01 2ncdA1 GLN 615 HA -0.02 0.13 0.59 -0.75 4.36 4.31 2ncdA1 GLN 615 HB2 -0.01 -0.00 0.12 -0.04 2.15 2.21 2ncdA1 GLN 615 HB3 -0.01 -0.12 0.15 -0.04 2.02 2.00 2ncdA1 GLN 615 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.36 2ncdA1 GLN 615 HG3 -0.02 0.23 0.04 -0.04 2.39 2.60 2ncdA1 GLN 615 HE21 -0.01 -0.10 -0.01 -0.04 6.97 6.80 2ncdA1 GLN 615 HE22 -0.02 0.05 -0.01 -0.04 7.69 7.67 2ncdA1 LYS 616 H -0.01 0.34 -0.84 -0.55 8.42 7.36 2ncdA1 LYS 616 HA 0.00 0.09 0.27 -0.75 4.32 3.93 2ncdA1 LYS 616 HB2 -0.00 0.03 -0.08 -0.04 1.87 1.78 2ncdA1 LYS 616 HB3 0.00 -0.11 0.13 -0.04 1.79 1.77 2ncdA1 LYS 616 HG2 -0.01 0.22 -0.05 -0.04 1.46 1.57 2ncdA1 LYS 616 HG3 -0.01 -0.05 -0.08 -0.04 1.46 1.29 2ncdA1 LYS 616 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 2ncdA1 LYS 616 HD3 0.00 -0.12 0.02 -0.04 1.68 1.54 2ncdA1 LYS 616 HE2 0.01 -0.02 0.04 -0.04 2.99 2.97 2ncdA1 LYS 616 HE3 0.00 0.17 0.07 -0.04 2.99 3.19 2ncdA1 GLN 617 H -0.00 0.38 -0.22 -0.55 8.47 8.09 2ncdA1 GLN 617 HA 0.01 0.05 0.50 -0.75 4.36 4.17 2ncdA1 GLN 617 HB2 -0.00 0.01 -0.12 -0.04 2.15 1.99 2ncdA1 GLN 617 HB3 0.02 -0.11 -0.12 -0.04 2.02 1.78 2ncdA1 GLN 617 HG2 0.00 -0.00 -0.02 -0.04 2.40 2.34 2ncdA1 GLN 617 HG3 -0.01 0.15 -0.03 -0.04 2.39 2.47 2ncdA1 GLN 617 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.84 2ncdA1 GLN 617 HE22 -0.01 0.09 -0.01 -0.04 7.69 7.72 2ncdA1 ASP 618 H 0.03 0.10 0.16 -0.55 8.40 8.14 2ncdA1 ASP 618 HA 0.03 0.13 0.37 -0.75 4.63 4.40 2ncdA1 ASP 618 HB2 0.05 -0.05 0.13 -0.04 2.71 2.79 2ncdA1 ASP 618 HB3 0.05 -0.04 0.00 -0.04 2.70 2.68 2ncdA1 HIS 619 H 0.11 0.10 -0.17 -0.55 8.41 7.89 2ncdA1 HIS 619 HA 0.04 0.24 0.99 -0.75 4.63 5.14 2ncdA1 HIS 619 HB2 0.02 0.01 -0.13 -0.04 3.26 3.12 2ncdA1 HIS 619 HB3 0.00 -0.04 0.03 -0.04 3.20 3.16 2ncdA1 HIS 619 HD2 0.02 0.00 -0.05 -0.04 6.97 6.90 2ncdA1 HIS 619 HE1 0.01 -0.12 -0.31 -0.04 7.75 7.29 2ncdA1 ILE 620 H -0.26 0.23 0.03 -0.55 8.25 7.70 2ncdA1 ILE 620 HA -0.08 0.22 0.75 -0.75 4.18 4.32 2ncdA1 ILE 620 HB -0.15 -0.05 0.03 -0.04 1.89 1.68 2ncdA1 ILE 620 HG12 -0.02 -0.01 -0.27 -0.04 1.49 1.15 2ncdA1 ILE 620 HG13 0.01 0.09 -0.12 -0.04 1.21 1.15 2ncdA1 ILE 620 HG23 -0.66 -0.00 -0.18 -0.04 0.93 0.04 2ncdA1 ILE 620 HD13 -0.06 0.05 -0.31 -0.04 0.88 0.52 2ncdA1 PRO 621 HA 0.14 0.08 0.51 -0.51 4.44 4.66 2ncdA1 PRO 621 HB2 0.02 -0.04 0.09 -0.04 2.28 2.31 2ncdA1 PRO 621 HB3 0.11 0.06 0.00 -0.04 2.02 2.14 2ncdA1 PRO 621 HG2 -0.05 -0.01 0.06 -0.04 2.03 2.00 2ncdA1 PRO 621 HG3 0.01 0.07 0.03 -0.04 2.03 2.09 2ncdA1 PRO 621 HD2 -0.14 0.11 0.04 -0.04 3.68 3.65 2ncdA1 PRO 621 HD3 0.04 0.30 0.16 -0.04 3.65 4.10 2ncdA1 TYR 622 H 0.17 0.43 0.02 -0.55 8.29 8.36 2ncdA1 TYR 622 HA 0.01 0.09 0.30 -0.75 4.56 4.21 2ncdA1 TYR 622 HB2 0.01 -0.01 0.06 -0.04 3.06 3.08 2ncdA1 TYR 622 HB3 0.07 0.04 -0.23 -0.04 2.98 2.82 2ncdA1 TYR 622 HD2 -0.01 0.10 -0.04 -0.04 7.15 7.16 2ncdA1 TYR 622 HE2 -0.01 0.02 -0.07 -0.04 6.85 6.75 2ncdA1 ARG 623 H 0.05 0.16 -0.07 -0.55 8.46 8.04 2ncdA1 ARG 623 HA -0.33 0.07 0.25 -0.75 4.34 3.58 2ncdA1 ARG 623 HB2 -0.09 -0.01 0.05 -0.04 1.90 1.80 2ncdA1 ARG 623 HB3 -0.15 0.03 0.03 -0.04 1.80 1.66 2ncdA1 ARG 623 HG2 -0.57 0.01 0.03 -0.04 1.67 1.10 2ncdA1 ARG 623 HG3 -1.12 0.01 -0.00 -0.04 1.67 0.51 2ncdA1 ARG 623 HD2 -0.10 -0.01 -0.00 -0.04 3.22 3.07 2ncdA1 ARG 623 HD3 -0.12 0.02 -0.00 -0.04 3.22 3.07 2ncdA1 ASN 624 H 0.01 0.23 -1.39 -0.55 8.53 6.83 2ncdA1 ASN 624 HA -0.01 0.05 0.31 -0.75 4.76 4.35 2ncdA1 ASN 624 HB2 -0.01 0.45 0.06 -0.04 2.88 3.33 2ncdA1 ASN 624 HB3 -0.01 -0.11 -0.06 -0.04 2.79 2.57 2ncdA1 ASN 624 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.96 2ncdA1 ASN 624 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 2ncdA1 SER 625 H 0.03 0.45 -0.16 -0.55 8.46 8.24 2ncdA1 SER 625 HA 0.03 0.18 0.52 -0.75 4.49 4.47 2ncdA1 SER 625 HB2 0.03 -0.10 -0.00 -0.04 3.95 3.83 2ncdA1 SER 625 HB3 0.01 0.14 -0.45 -0.04 3.93 3.59 2ncdA1 LYS 626 H 0.05 0.16 0.13 -0.55 8.42 8.21 2ncdA1 LYS 626 HA 0.10 0.16 0.36 -0.75 4.32 4.18 2ncdA1 LYS 626 HB2 0.06 -0.06 0.14 -0.04 1.87 1.97 2ncdA1 LYS 626 HB3 0.07 0.02 -0.14 -0.04 1.79 1.69 2ncdA1 LYS 626 HG2 0.03 -0.01 -0.17 -0.04 1.46 1.27 2ncdA1 LYS 626 HG3 0.05 0.00 0.01 -0.04 1.46 1.48 2ncdA1 LYS 626 HD2 0.04 -0.10 0.07 -0.04 1.69 1.66 2ncdA1 LYS 626 HD3 0.02 0.34 0.12 -0.04 1.68 2.13 2ncdA1 LYS 626 HE2 0.04 -0.06 0.02 -0.04 2.99 2.96 2ncdA1 LYS 626 HE3 0.02 0.04 0.07 -0.04 2.99 3.08 2ncdA1 LEU 627 H 0.04 0.01 -0.13 -0.55 8.37 7.75 2ncdA1 LEU 627 HA 0.04 0.14 0.41 -0.75 4.35 4.19 2ncdA1 LEU 627 HB2 -0.11 -0.03 -0.02 -0.04 1.64 1.44 2ncdA1 LEU 627 HB3 -0.07 -0.02 0.00 -0.04 1.64 1.52 2ncdA1 LEU 627 HG 0.05 0.07 -0.38 -0.04 1.64 1.34 2ncdA1 LEU 627 HD13 0.05 0.00 -0.11 -0.04 0.93 0.83 2ncdA1 LEU 627 HD23 -0.31 0.03 -0.17 -0.04 0.89 0.40 2ncdA1 THR 628 H 0.06 0.04 -0.23 -0.55 8.28 7.60 2ncdA1 THR 628 HA 0.15 0.12 0.34 -0.75 4.39 4.24 2ncdA1 THR 628 HB 0.11 0.03 -0.03 -0.04 4.32 4.40 2ncdA1 THR 628 HG23 0.00 0.02 -0.21 -0.04 1.22 0.99 2ncdA1 HIS 629 H 0.20 0.41 -0.27 -0.55 8.41 8.21 2ncdA1 HIS 629 HA 0.10 0.00 0.21 -0.75 4.63 4.18 2ncdA1 HIS 629 HB2 0.05 0.12 -0.03 -0.04 3.26 3.36 2ncdA1 HIS 629 HB3 0.02 0.02 -0.03 -0.04 3.20 3.18 2ncdA1 HIS 629 HD2 0.01 -0.02 -0.05 -0.04 6.97 6.87 2ncdA1 HIS 629 HE1 -0.02 0.11 -0.02 -0.04 7.75 7.78 2ncdA1 LEU 630 H 0.08 0.26 -0.47 -0.55 8.37 7.68 2ncdA1 LEU 630 HA -0.11 0.04 0.35 -0.75 4.35 3.88 2ncdA1 LEU 630 HB2 -0.01 0.02 0.01 -0.04 1.64 1.62 2ncdA1 LEU 630 HB3 0.03 0.08 0.04 -0.04 1.64 1.75 2ncdA1 LEU 630 HG -0.02 0.03 -0.26 -0.04 1.64 1.35 2ncdA1 LEU 630 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 2ncdA1 LEU 630 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.67 2ncdA1 LEU 631 H 0.09 0.33 -0.33 -0.55 8.37 7.92 2ncdA1 LEU 631 HA 0.02 0.12 0.57 -0.75 4.35 4.31 2ncdA1 LEU 631 HB2 0.19 0.06 -0.07 -0.04 1.64 1.78 2ncdA1 LEU 631 HB3 0.13 0.01 -0.06 -0.04 1.64 1.68 2ncdA1 LEU 631 HG 0.10 0.10 -0.09 -0.04 1.64 1.71 2ncdA1 LEU 631 HD13 0.25 -0.01 -0.14 -0.04 0.93 0.98 2ncdA1 LEU 631 HD23 -0.00 0.00 -0.23 -0.04 0.89 0.62 2ncdA1 MET 632 H 0.05 0.22 -0.56 -0.55 8.47 7.63 2ncdA1 MET 632 HA -0.24 0.01 0.24 -0.75 4.52 3.78 2ncdA1 MET 632 HB2 -0.04 -0.01 0.05 -0.04 2.15 2.11 2ncdA1 MET 632 HB3 -0.10 0.11 -0.02 -0.04 2.03 1.98 2ncdA1 MET 632 HG2 -0.46 0.03 -0.30 -0.04 2.63 1.86 2ncdA1 MET 632 HG3 -1.65 -0.05 -0.04 -0.04 2.56 0.77 2ncdA1 MET 632 HE3 -0.02 0.07 -0.16 -0.04 2.10 1.95 2ncdA1 PRO 633 HA -0.09 0.10 0.51 -0.51 4.44 4.46 2ncdA1 PRO 633 HB2 -0.03 0.01 -0.00 -0.04 2.28 2.21 2ncdA1 PRO 633 HB3 -0.05 0.05 0.14 -0.04 2.02 2.12 2ncdA1 PRO 633 HG2 -0.03 0.06 -0.10 -0.04 2.03 1.91 2ncdA1 PRO 633 HG3 -0.04 -0.08 -0.00 -0.04 2.03 1.86 2ncdA1 PRO 633 HD2 -0.05 0.12 -0.53 -0.04 3.68 3.18 2ncdA1 PRO 633 HD3 -0.08 0.13 -0.09 -0.04 3.65 3.57 2ncdA1 SER 634 H -0.01 0.62 -0.55 -0.55 8.46 7.98 2ncdA1 SER 634 HA 0.01 0.14 0.83 -0.75 4.49 4.71 2ncdA1 SER 634 HB2 0.02 0.04 -0.06 -0.04 3.95 3.90 2ncdA1 SER 634 HB3 0.01 -0.03 -0.04 -0.04 3.93 3.83 2ncdA1 LEU 635 H 0.02 0.37 -0.22 -0.55 8.37 7.99 2ncdA1 LEU 635 HA 0.13 0.17 0.64 -0.75 4.35 4.53 2ncdA1 LEU 635 HB2 0.26 0.02 -0.06 -0.04 1.64 1.82 2ncdA1 LEU 635 HB3 0.27 -0.01 0.05 -0.04 1.64 1.92 2ncdA1 LEU 635 HG 0.20 0.05 -0.37 -0.04 1.64 1.49 2ncdA1 LEU 635 HD13 0.28 -0.03 -0.18 -0.04 0.93 0.96 2ncdA1 LEU 635 HD23 0.26 0.03 -0.09 -0.04 0.89 1.05 2ncdA1 GLY 636 H 0.02 -0.00 -0.27 -0.55 8.43 7.63 2ncdA1 GLY 636 HA2 0.02 0.07 0.28 -0.51 4.01 3.88 2ncdA1 GLY 636 HA3 0.01 -0.07 0.34 -0.51 4.01 3.78 2ncdA1 GLY 637 H 0.03 0.03 0.13 -0.55 8.43 8.07 2ncdA1 GLY 637 HA2 0.04 0.22 0.50 -0.51 4.01 4.26 2ncdA1 GLY 637 HA3 0.04 -0.05 0.38 -0.51 4.01 3.87 2ncdA1 ASN 638 H 0.07 0.01 0.09 -0.55 8.53 8.15 2ncdA1 ASN 638 HA 0.09 0.14 0.38 -0.75 4.76 4.62 2ncdA1 ASN 638 HB2 0.14 -0.06 0.08 -0.04 2.88 3.00 2ncdA1 ASN 638 HB3 0.46 0.02 0.06 -0.04 2.79 3.29 2ncdA1 ASN 638 HD21 0.08 -0.02 0.02 -0.04 7.03 7.07 2ncdA1 ASN 638 HD22 0.05 0.01 0.03 -0.04 7.74 7.79 2ncdA1 SER 639 H 0.08 -0.13 -0.96 -0.55 8.46 6.91 2ncdA1 SER 639 HA 0.10 0.03 0.39 -0.75 4.49 4.25 2ncdA1 SER 639 HB2 0.07 0.14 -0.46 -0.04 3.95 3.65 2ncdA1 SER 639 HB3 0.06 0.16 -0.23 -0.04 3.93 3.88 2ncdA1 LYS 640 H 0.05 0.53 0.39 -0.55 8.42 8.84 2ncdA1 LYS 640 HA 0.01 0.35 1.06 -0.75 4.32 4.99 2ncdA1 LYS 640 HB2 0.01 -0.07 0.17 -0.04 1.87 1.94 2ncdA1 LYS 640 HB3 0.00 -0.08 0.02 -0.04 1.79 1.69 2ncdA1 LYS 640 HG2 -0.08 -0.12 -0.02 -0.04 1.46 1.20 2ncdA1 LYS 640 HG3 -0.06 0.15 -0.03 -0.04 1.46 1.49 2ncdA1 LYS 640 HD2 -0.06 0.19 -0.06 -0.04 1.69 1.72 2ncdA1 LYS 640 HD3 -0.13 -0.15 -0.05 -0.04 1.68 1.32 2ncdA1 LYS 640 HE2 -0.73 -0.11 -0.02 -0.04 2.99 2.08 2ncdA1 LYS 640 HE3 -0.26 -0.10 -0.05 -0.04 2.99 2.54 2ncdA1 THR 641 H 0.04 1.20 0.53 -0.55 8.28 9.50 2ncdA1 THR 641 HA 0.11 0.18 1.23 -0.75 4.39 5.15 2ncdA1 THR 641 HB 0.09 -0.04 0.17 -0.04 4.32 4.50 2ncdA1 THR 641 HG23 0.34 -0.04 -0.11 -0.04 1.22 1.37 2ncdA1 LEU 642 H 0.16 0.74 0.43 -0.55 8.37 9.15 2ncdA1 LEU 642 HA 0.05 0.12 0.87 -0.75 4.35 4.63 2ncdA1 LEU 642 HB2 0.15 0.05 0.12 -0.04 1.64 1.92 2ncdA1 LEU 642 HB3 0.23 -0.11 0.03 -0.04 1.64 1.75 2ncdA1 LEU 642 HG 0.31 -0.04 -0.07 -0.04 1.64 1.80 2ncdA1 LEU 642 HD13 0.11 0.03 -0.11 -0.04 0.93 0.92 2ncdA1 LEU 642 HD23 0.17 0.04 -0.11 -0.04 0.89 0.95 2ncdA1 MET 643 H -0.04 0.53 0.22 -0.55 8.47 8.64 2ncdA1 MET 643 HA 0.33 0.12 1.10 -0.75 4.52 5.33 2ncdA1 MET 643 HB2 0.14 0.01 -0.06 -0.04 2.15 2.21 2ncdA1 MET 643 HB3 -0.01 0.14 0.17 -0.04 2.03 2.29 2ncdA1 MET 643 HG2 -0.03 -0.01 -0.10 -0.04 2.63 2.44 2ncdA1 MET 643 HG3 0.16 0.03 -0.48 -0.04 2.56 2.23 2ncdA1 MET 643 HE3 -0.16 0.01 -0.10 -0.04 2.10 1.81 2ncdA1 PHE 644 H 0.50 0.74 0.33 -0.55 8.34 9.35 2ncdA1 PHE 644 HA 0.23 0.11 0.77 -0.75 4.62 4.98 2ncdA1 PHE 644 HB2 0.15 0.04 0.27 -0.04 3.15 3.57 2ncdA1 PHE 644 HB3 0.12 -0.04 -0.08 -0.04 3.06 3.02 2ncdA1 PHE 644 HD2 0.10 0.06 -0.11 -0.04 7.28 7.29 2ncdA1 PHE 644 HE2 -0.19 0.00 -0.10 -0.04 7.38 7.05 2ncdA1 PHE 644 HZ -0.16 0.11 -0.07 -0.04 7.32 7.17 2ncdA1 ILE 645 H 0.17 0.76 0.29 -0.55 8.25 8.92 2ncdA1 ILE 645 HA 0.30 0.10 0.92 -0.75 4.18 4.74 2ncdA1 ILE 645 HB 0.00 -0.06 0.24 -0.04 1.89 2.03 2ncdA1 ILE 645 HG12 0.09 0.09 -0.12 -0.04 1.49 1.51 2ncdA1 ILE 645 HG13 0.14 -0.02 -0.06 -0.04 1.21 1.22 2ncdA1 ILE 645 HG23 0.22 -0.00 -0.24 -0.04 0.93 0.88 2ncdA1 ILE 645 HD13 0.10 0.01 -0.13 -0.04 0.88 0.82 2ncdA1 ASN 646 H 0.21 0.68 0.25 -0.55 8.53 9.11 2ncdA1 ASN 646 HA 0.07 0.20 0.56 -0.75 4.76 4.83 2ncdA1 ASN 646 HB2 0.09 0.00 -0.03 -0.04 2.88 2.90 2ncdA1 ASN 646 HB3 0.04 -0.02 -0.53 -0.04 2.79 2.24 2ncdA1 ASN 646 HD21 0.03 0.01 -0.24 -0.04 7.03 6.79 2ncdA1 ASN 646 HD22 0.04 0.13 -0.21 -0.04 7.74 7.67 2ncdA1 VAL 647 H -0.02 0.70 0.43 -0.55 8.24 8.80 2ncdA1 VAL 647 HA 0.04 -0.02 0.92 -0.75 4.13 4.31 2ncdA1 VAL 647 HB -0.06 0.02 -0.04 -0.04 2.12 2.01 2ncdA1 VAL 647 HG13 0.15 0.02 -0.12 -0.04 0.97 0.98 2ncdA1 VAL 647 HG23 0.06 0.03 -0.38 -0.04 0.95 0.62 2ncdA1 SER 648 H 0.04 0.04 0.15 -0.55 8.46 8.14 2ncdA1 SER 648 HA -0.15 0.26 0.73 -0.75 4.49 4.58 2ncdA1 SER 648 HB2 0.11 -0.09 0.02 -0.04 3.95 3.96 2ncdA1 SER 648 HB3 0.07 0.02 0.07 -0.04 3.93 4.04 2ncdA1 PRO 649 HA 0.21 0.15 0.59 -0.51 4.44 4.88 2ncdA1 PRO 649 HB2 -0.21 -0.03 0.11 -0.04 2.28 2.10 2ncdA1 PRO 649 HB3 -0.67 0.08 0.05 -0.04 2.02 1.44 2ncdA1 PRO 649 HG2 -0.94 -0.05 -0.06 -0.04 2.03 0.94 2ncdA1 PRO 649 HG3 -0.48 0.30 0.06 -0.04 2.03 1.87 2ncdA1 PRO 649 HD2 -1.09 -0.02 0.14 -0.04 3.68 2.66 2ncdA1 PRO 649 HD3 -0.42 0.30 0.24 -0.04 3.65 3.73 2ncdA1 PHE 650 H -0.21 0.06 -0.30 -0.55 8.34 7.33 2ncdA1 PHE 650 HA 0.17 0.21 0.74 -0.75 4.62 4.98 2ncdA1 PHE 650 HB2 0.09 -0.07 -0.00 -0.04 3.15 3.13 2ncdA1 PHE 650 HB3 0.08 -0.00 0.02 -0.04 3.06 3.12 2ncdA1 PHE 650 HD2 0.06 0.07 -0.22 -0.04 7.28 7.14 2ncdA1 PHE 650 HE2 0.01 0.10 -0.01 -0.04 7.38 7.44 2ncdA1 PHE 650 HZ -0.00 -0.11 0.04 -0.04 7.32 7.20 2ncdA1 GLN 651 H 0.28 0.75 0.33 -0.55 8.47 9.29 2ncdA1 GLN 651 HA 0.22 0.03 0.41 -0.75 4.36 4.27 2ncdA1 GLN 651 HB2 0.11 0.06 -0.15 -0.04 2.15 2.12 2ncdA1 GLN 651 HB3 0.12 0.11 0.00 -0.04 2.02 2.22 2ncdA1 GLN 651 HG2 0.03 0.05 -0.05 -0.04 2.40 2.39 2ncdA1 GLN 651 HG3 0.06 0.04 -0.30 -0.04 2.39 2.15 2ncdA1 GLN 651 HE21 -0.31 -0.05 0.12 -0.04 6.97 6.69 2ncdA1 GLN 651 HE22 -0.07 0.11 0.03 -0.04 7.69 7.72 2ncdA1 ASP 652 H 0.18 0.22 -0.17 -0.55 8.40 8.09 2ncdA1 ASP 652 HA 0.10 0.10 0.47 -0.75 4.63 4.55 2ncdA1 ASP 652 HB2 0.06 0.04 0.14 -0.04 2.71 2.90 2ncdA1 ASP 652 HB3 0.06 0.00 0.09 -0.04 2.70 2.81 2ncdA1 CYS 653 H 0.23 0.41 -0.73 -0.55 8.50 7.86 2ncdA1 CYS 653 HA 0.13 0.18 0.86 -0.75 4.58 4.99 2ncdA1 CYS 653 HB2 0.22 0.29 -0.03 -0.04 2.97 3.42 2ncdA1 CYS 653 HB3 0.15 -0.08 0.03 -0.04 2.97 3.02 2ncdA1 PHE 654 H 0.29 0.32 -0.09 -0.55 8.34 8.31 2ncdA1 PHE 654 HA 0.06 0.07 0.29 -0.75 4.62 4.29 2ncdA1 PHE 654 HB2 0.03 0.06 0.21 -0.04 3.15 3.41 2ncdA1 PHE 654 HB3 0.03 -0.03 0.11 -0.04 3.06 3.13 2ncdA1 PHE 654 HD2 -0.04 0.01 -0.19 -0.04 7.28 7.02 2ncdA1 PHE 654 HE2 -0.07 0.04 -0.22 -0.04 7.38 7.09 2ncdA1 PHE 654 HZ -0.04 0.13 -0.04 -0.04 7.32 7.34 2ncdA1 GLN 655 H 0.25 0.14 -0.24 -0.55 8.47 8.07 2ncdA1 GLN 655 HA 0.15 0.09 0.40 -0.75 4.36 4.24 2ncdA1 GLN 655 HB2 0.15 -0.01 0.07 -0.04 2.15 2.33 2ncdA1 GLN 655 HB3 0.09 0.01 0.02 -0.04 2.02 2.10 2ncdA1 GLN 655 HG2 0.08 0.02 -0.02 -0.04 2.40 2.44 2ncdA1 GLN 655 HG3 0.13 0.01 0.03 -0.04 2.39 2.51 2ncdA1 GLN 655 HE21 0.05 0.02 -0.02 -0.04 6.97 6.97 2ncdA1 GLN 655 HE22 0.05 -0.02 -0.08 -0.04 7.69 7.61 2ncdA1 GLU 656 H 0.08 0.19 -0.09 -0.55 8.60 8.23 2ncdA1 GLU 656 HA 0.04 0.07 0.44 -0.75 4.29 4.09 2ncdA1 GLU 656 HB2 0.06 0.11 0.17 -0.04 2.09 2.39 2ncdA1 GLU 656 HB3 0.04 -0.06 0.03 -0.04 1.99 1.96 2ncdA1 GLU 656 HG2 0.05 0.01 0.08 -0.04 2.34 2.43 2ncdA1 GLU 656 HG3 0.04 -0.01 0.09 -0.04 2.34 2.42 2ncdA1 SER 657 H 0.01 0.45 -0.38 -0.55 8.46 7.99 2ncdA1 SER 657 HA 0.04 0.01 0.44 -0.75 4.49 4.22 2ncdA1 SER 657 HB2 -0.07 0.05 0.02 -0.04 3.95 3.92 2ncdA1 SER 657 HB3 -0.02 0.01 -0.10 -0.04 3.93 3.77 2ncdA1 VAL 658 H -0.23 0.54 0.04 -0.55 8.24 8.04 2ncdA1 VAL 658 HA -0.23 0.04 0.39 -0.75 4.13 3.58 2ncdA1 VAL 658 HB 0.13 0.03 0.05 -0.04 2.12 2.29 2ncdA1 VAL 658 HG13 -0.44 0.06 0.04 -0.04 0.97 0.59 2ncdA1 VAL 658 HG23 0.02 0.04 -0.09 -0.04 0.95 0.88 2ncdA1 LYS 659 H -0.02 0.33 -0.41 -0.55 8.42 7.77 2ncdA1 LYS 659 HA 0.04 0.04 0.32 -0.75 4.32 3.97 2ncdA1 LYS 659 HB2 0.04 0.15 0.14 -0.04 1.87 2.15 2ncdA1 LYS 659 HB3 0.06 -0.01 -0.03 -0.04 1.79 1.76 2ncdA1 LYS 659 HG2 0.04 -0.02 0.02 -0.04 1.46 1.46 2ncdA1 LYS 659 HG3 0.04 0.19 0.05 -0.04 1.46 1.69 2ncdA1 LYS 659 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.61 2ncdA1 LYS 659 HD3 0.04 0.03 -0.01 -0.04 1.68 1.69 2ncdA1 LYS 659 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 2ncdA1 LYS 659 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 2ncdA1 SER 660 H 0.03 0.35 -0.31 -0.55 8.46 7.99 2ncdA1 SER 660 HA 0.27 0.05 0.52 -0.75 4.49 4.58 2ncdA1 SER 660 HB2 0.09 0.12 0.20 -0.04 3.95 4.32 2ncdA1 SER 660 HB3 0.21 -0.00 -0.06 -0.04 3.93 4.04 2ncdA1 LEU 661 H -0.14 0.62 0.02 -0.55 8.37 8.33 2ncdA1 LEU 661 HA 0.00 0.04 0.41 -0.75 4.35 4.05 2ncdA1 LEU 661 HB2 -1.38 0.04 -0.00 -0.04 1.64 0.26 2ncdA1 LEU 661 HB3 -1.20 -0.02 -0.03 -0.04 1.64 0.35 2ncdA1 LEU 661 HG -0.08 0.03 -0.00 -0.04 1.64 1.55 2ncdA1 LEU 661 HD13 -0.06 -0.02 -0.25 -0.04 0.93 0.55 2ncdA1 LEU 661 HD23 0.19 -0.00 -0.13 -0.04 0.89 0.91 2ncdA1 ARG 662 H -0.11 0.51 -0.46 -0.55 8.46 7.85 2ncdA1 ARG 662 HA 0.09 0.06 0.46 -0.75 4.34 4.19 2ncdA1 ARG 662 HB2 0.04 0.18 0.13 -0.04 1.90 2.20 2ncdA1 ARG 662 HB3 0.08 -0.04 -0.07 -0.04 1.80 1.73 2ncdA1 ARG 662 HG2 0.21 -0.02 0.02 -0.04 1.67 1.83 2ncdA1 ARG 662 HG3 0.22 -0.01 -0.04 -0.04 1.67 1.80 2ncdA1 ARG 662 HD2 0.07 -0.01 -0.08 -0.04 3.22 3.16 2ncdA1 ARG 662 HD3 0.08 -0.00 -0.03 -0.04 3.22 3.23 2ncdA1 PHE 663 H 0.13 0.36 -0.39 -0.55 8.34 7.88 2ncdA1 PHE 663 HA -0.07 0.07 0.45 -0.75 4.62 4.31 2ncdA1 PHE 663 HB2 -0.11 0.03 0.14 -0.04 3.15 3.17 2ncdA1 PHE 663 HB3 -0.16 0.23 0.19 -0.04 3.06 3.27 2ncdA1 PHE 663 HD2 -0.42 -0.00 0.01 -0.04 7.28 6.83 2ncdA1 PHE 663 HE2 -0.31 0.02 -0.05 -0.04 7.38 6.99 2ncdA1 PHE 663 HZ -0.23 0.01 -0.07 -0.04 7.32 6.99 2ncdA1 ALA 664 H -0.05 0.29 -0.22 -0.55 8.40 7.88 2ncdA1 ALA 664 HA -0.43 0.04 0.42 -0.75 4.34 3.62 2ncdA1 ALA 664 HB3 -0.09 0.06 0.07 -0.04 1.41 1.41 2ncdA1 ALA 665 H -0.06 0.11 -0.92 -0.55 8.40 6.98 2ncdA1 ALA 665 HA -0.08 0.04 0.59 -0.75 4.34 4.13 2ncdA1 ALA 665 HB3 0.13 0.07 0.13 -0.04 1.41 1.70 2ncdA1 SER 666 H -0.08 0.42 -0.33 -0.55 8.46 7.93 2ncdA1 SER 666 HA -0.03 0.09 0.65 -0.75 4.49 4.45 2ncdA1 SER 666 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 2ncdA1 SER 666 HB3 0.03 -0.06 0.08 -0.04 3.93 3.93 2ncdA1 VAL 667 H -0.21 0.10 -0.43 -0.55 8.24 7.14 2ncdA1 VAL 667 HA -0.17 0.15 0.50 -0.75 4.13 3.86 2ncdA1 VAL 667 HB -0.31 0.09 0.27 -0.04 2.12 2.13 2ncdA1 VAL 667 HG13 -0.20 0.01 -0.11 -0.04 0.97 0.63 2ncdA1 VAL 667 HG23 -0.53 0.03 -0.06 -0.04 0.95 0.34 2ncdA1 ASN 668 H -0.19 0.42 0.14 -0.55 8.53 8.35 2ncdA1 ASN 668 HA -0.11 0.08 0.36 -0.75 4.76 4.34 2ncdA1 ASN 668 HB2 -0.11 -0.03 0.08 -0.04 2.88 2.78 2ncdA1 ASN 668 HB3 -0.17 0.06 0.17 -0.04 2.79 2.80 2ncdA1 ASN 668 HD21 -0.10 -0.05 -0.04 -0.04 7.03 6.80 2ncdA1 ASN 668 HD22 -0.10 -0.03 -0.06 -0.04 7.74 7.51 2ncdA1 SER 669 H -0.10 0.10 -0.85 -0.55 8.46 7.07 2ncdA1 SER 669 HA -0.06 -0.03 0.32 -0.75 4.49 3.96 2ncdA1 SER 669 HB2 -0.04 -0.13 0.09 -0.04 3.95 3.84 2ncdA1 SER 669 HB3 -0.05 0.42 0.16 -0.04 3.93 4.42 2ncdA1 CYS 670 H -0.07 0.68 -0.66 -0.55 8.50 7.89 2ncdA1 CYS 670 HA -0.04 0.08 0.50 -0.75 4.58 4.36 2ncdA1 CYS 670 HB2 -0.03 -0.03 -0.02 -0.04 2.97 2.85 2ncdA1 CYS 670 HB3 -0.04 -0.06 -0.17 -0.04 2.97 2.66