============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 5 0.900 4.775 6.192 -26.186 -99.200 -91.000 HIS 6 0.900 9.106 0.883 -28.782 -99.200 -91.000 HIS 7 0.900 13.085 8.965 -23.481 -99.200 -91.000 HIS 8 0.900 9.864 5.239 -20.017 -99.200 -91.000 HIS 9 0.900 17.209 0.983 -23.557 -99.200 -91.000 HIS 10 0.900 14.219 2.828 -16.678 -99.200 -91.000 HIS 20 0.900 17.380 11.971 -5.298 -99.200 -91.000 HIS 36 0.900 -10.354 -8.778 -9.000 -99.200 -91.000 TRP 41 1.040 -1.061 -11.776 -2.986 -99.200 -91.000 TRP6 41 1.020 0.042 -9.735 -2.614 -99.200 -91.000 HIS 43 0.900 -4.720 -18.822 -2.532 -99.200 -91.000 PHE 46 1.000 1.847 -13.700 8.890 -99.200 -91.000 PHE 47 1.000 -3.942 -10.233 2.599 -99.200 -91.000 PHE 55 1.000 2.415 3.918 0.451 -99.200 -91.000 HIS 63 0.900 -17.407 13.159 -2.036 -99.200 -91.000 TYR 69 0.840 -10.739 5.950 -8.054 -99.200 -91.000 TYR 84 0.840 -14.871 -7.997 1.553 -99.200 -91.000 HIS 99 0.900 -6.927 7.674 2.798 -99.200 -91.000 PHE 106 1.000 -11.683 3.173 3.591 -99.200 -91.000 PHE 110 1.000 -16.049 -0.370 1.001 -99.200 -91.000 PHE 116 1.000 -2.125 5.107 -5.645 -99.200 -91.000 PHE 121 1.000 4.192 10.502 -4.707 -99.200 -91.000 TRP 124 1.040 0.604 8.986 0.794 -99.200 -91.000 TRP6 124 1.020 2.819 8.654 0.110 -99.200 -91.000 PHE 129 1.000 5.185 19.230 4.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bzeA4 MET -21 HA -0.10 -0.10 0.21 -0.75 4.52 3.77 2bzeA4 MET -21 HB2 -0.04 0.01 0.06 -0.04 2.15 2.14 2bzeA4 MET -21 HB3 0.01 -0.01 0.09 -0.04 2.03 2.08 2bzeA4 MET -21 HG2 -0.06 0.03 -0.03 -0.04 2.63 2.54 2bzeA4 MET -21 HG3 -0.34 -0.04 -0.23 -0.04 2.56 1.91 2bzeA4 MET -21 HE3 -0.13 0.00 -0.01 -0.04 2.10 1.92 2bzeA4 GLY -20 H -0.24 0.12 -0.07 -0.55 8.43 7.70 2bzeA4 GLY -20 HA2 -0.29 0.02 0.40 -0.51 4.01 3.62 2bzeA4 GLY -20 HA3 -0.51 0.08 0.42 -0.51 4.01 3.49 2bzeA4 SER -19 H -0.45 0.17 0.06 -0.55 8.46 7.69 2bzeA4 SER -19 HA -0.16 0.03 0.50 -0.75 4.49 4.11 2bzeA4 SER -19 HB2 -0.07 0.05 0.16 -0.04 3.95 4.04 2bzeA4 SER -19 HB3 -0.06 0.06 0.08 -0.04 3.93 3.97 2bzeA4 SER -18 H -0.10 0.13 0.25 -0.55 8.46 8.19 2bzeA4 SER -18 HA 0.02 -0.01 0.35 -0.75 4.49 4.10 2bzeA4 SER -18 HB2 0.03 0.26 0.03 -0.04 3.95 4.23 2bzeA4 SER -18 HB3 0.04 -0.01 0.13 -0.04 3.93 4.06 2bzeA4 HIS -17 H -0.20 0.14 -1.11 -0.55 8.41 6.70 2bzeA4 HIS -17 HA -0.11 -0.07 0.21 -0.75 4.63 3.91 2bzeA4 HIS -17 HB2 -0.14 0.25 0.09 -0.04 3.26 3.42 2bzeA4 HIS -17 HB3 -0.31 -0.12 0.16 -0.04 3.20 2.89 2bzeA4 HIS -17 HD2 -0.13 -0.05 0.05 -0.04 6.97 6.80 2bzeA4 HIS -17 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.63 2bzeA4 HIS -16 H -0.10 0.12 0.09 -0.55 8.41 7.98 2bzeA4 HIS -16 HA 0.01 0.03 0.18 -0.75 4.63 4.10 2bzeA4 HIS -16 HB2 0.02 0.29 0.02 -0.04 3.26 3.56 2bzeA4 HIS -16 HB3 -0.00 -0.02 0.15 -0.04 3.20 3.29 2bzeA4 HIS -16 HD2 0.01 0.00 -0.00 -0.04 6.97 6.94 2bzeA4 HIS -16 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.67 2bzeA4 HIS -15 H -0.02 -0.06 -0.28 -0.55 8.41 7.50 2bzeA4 HIS -15 HA 0.01 0.18 0.27 -0.75 4.63 4.34 2bzeA4 HIS -15 HB2 -0.11 0.01 -0.10 -0.04 3.26 3.02 2bzeA4 HIS -15 HB3 -0.21 0.01 0.18 -0.04 3.20 3.14 2bzeA4 HIS -15 HD2 -0.02 0.11 -0.01 -0.04 6.97 7.00 2bzeA4 HIS -15 HE1 0.00 0.00 -0.07 -0.04 7.75 7.64 2bzeA4 HIS -14 H -0.37 0.08 0.01 -0.55 8.41 7.59 2bzeA4 HIS -14 HA -0.24 0.10 0.89 -0.75 4.63 4.63 2bzeA4 HIS -14 HB2 -0.36 0.01 0.04 -0.04 3.26 2.92 2bzeA4 HIS -14 HB3 -0.11 0.05 0.06 -0.04 3.20 3.15 2bzeA4 HIS -14 HD2 0.15 0.03 0.09 -0.04 6.97 7.19 2bzeA4 HIS -14 HE1 0.04 0.07 -0.02 -0.04 7.75 7.80 2bzeA4 HIS -13 H -0.10 0.27 0.12 -0.55 8.41 8.15 2bzeA4 HIS -13 HA 0.11 0.23 0.85 -0.75 4.63 5.07 2bzeA4 HIS -13 HB2 0.05 0.03 0.00 -0.04 3.26 3.30 2bzeA4 HIS -13 HB3 0.04 0.06 -0.09 -0.04 3.20 3.16 2bzeA4 HIS -13 HD2 -0.06 0.26 0.04 -0.04 6.97 7.16 2bzeA4 HIS -13 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 2bzeA4 HIS -12 H -0.44 -0.07 0.02 -0.55 8.41 7.37 2bzeA4 HIS -12 HA -0.18 -0.07 0.32 -0.75 4.63 3.95 2bzeA4 HIS -12 HB2 -0.00 0.17 -0.15 -0.04 3.26 3.24 2bzeA4 HIS -12 HB3 -0.04 0.02 -0.14 -0.04 3.20 2.99 2bzeA4 HIS -12 HD2 0.08 0.11 -0.32 -0.04 6.97 6.80 2bzeA4 HIS -12 HE1 -0.07 -0.01 0.00 -0.04 7.75 7.63 2bzeA4 SER -11 H -0.30 0.06 0.05 -0.55 8.46 7.73 2bzeA4 SER -11 HA 0.05 0.22 0.58 -0.75 4.49 4.58 2bzeA4 SER -11 HB2 0.04 0.01 0.05 -0.04 3.95 4.01 2bzeA4 SER -11 HB3 -0.04 -0.04 0.06 -0.04 3.93 3.87 2bzeA4 SER -10 H -0.03 -0.00 -0.10 -0.55 8.46 7.78 2bzeA4 SER -10 HA 0.02 0.23 0.84 -0.75 4.49 4.83 2bzeA4 SER -10 HB2 0.01 -0.03 0.19 -0.04 3.95 4.08 2bzeA4 SER -10 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 2bzeA4 GLY -9 H 0.02 0.32 -0.20 -0.55 8.43 8.03 2bzeA4 GLY -9 HA2 0.00 0.07 0.31 -0.51 4.01 3.88 2bzeA4 GLY -9 HA3 -0.00 0.10 0.60 -0.51 4.01 4.20 2bzeA4 LEU -8 H 0.01 0.47 -0.11 -0.55 8.37 8.20 2bzeA4 LEU -8 HA 0.00 0.15 0.67 -0.75 4.35 4.43 2bzeA4 LEU -8 HB2 0.01 0.02 -0.04 -0.04 1.64 1.59 2bzeA4 LEU -8 HB3 0.01 0.02 -0.08 -0.04 1.64 1.55 2bzeA4 LEU -8 HG 0.01 -0.12 -0.35 -0.04 1.64 1.14 2bzeA4 LEU -8 HD13 0.01 0.00 -0.06 -0.04 0.93 0.85 2bzeA4 LEU -8 HD23 0.01 0.04 -0.15 -0.04 0.89 0.75 2bzeA4 VAL -7 H 0.01 0.17 0.11 -0.55 8.24 7.97 2bzeA4 VAL -7 HA -0.01 0.21 0.88 -0.75 4.13 4.46 2bzeA4 VAL -7 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 2bzeA4 VAL -7 HG13 0.02 0.04 -0.13 -0.04 0.97 0.85 2bzeA4 VAL -7 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.85 2bzeA4 PRO -6 HA 0.04 0.06 0.42 -0.51 4.44 4.45 2bzeA4 PRO -6 HB2 0.05 0.03 -0.01 -0.04 2.28 2.31 2bzeA4 PRO -6 HB3 0.02 0.03 0.12 -0.04 2.02 2.14 2bzeA4 PRO -6 HG2 -0.02 0.00 0.06 -0.04 2.03 2.03 2bzeA4 PRO -6 HG3 -0.02 0.09 0.04 -0.04 2.03 2.10 2bzeA4 PRO -6 HD2 0.00 0.03 0.17 -0.04 3.68 3.84 2bzeA4 PRO -6 HD3 -0.01 0.37 0.24 -0.04 3.65 4.21 2bzeA4 ARG -5 H 0.09 0.12 0.18 -0.55 8.46 8.30 2bzeA4 ARG -5 HA 0.05 0.20 0.69 -0.75 4.34 4.52 2bzeA4 ARG -5 HB2 0.05 0.00 0.12 -0.04 1.90 2.03 2bzeA4 ARG -5 HB3 0.03 -0.05 0.16 -0.04 1.80 1.90 2bzeA4 ARG -5 HG2 0.04 0.03 0.08 -0.04 1.67 1.77 2bzeA4 ARG -5 HG3 0.03 0.06 0.06 -0.04 1.67 1.77 2bzeA4 ARG -5 HD2 0.03 0.07 -0.09 -0.04 3.22 3.19 2bzeA4 ARG -5 HD3 0.02 0.07 0.01 -0.04 3.22 3.28 2bzeA4 GLY -4 H 0.04 0.26 0.18 -0.55 8.43 8.37 2bzeA4 GLY -4 HA2 0.05 0.10 0.43 -0.51 4.01 4.07 2bzeA4 GLY -4 HA3 0.08 -0.12 0.33 -0.51 4.01 3.79 2bzeA4 SER -3 H 0.03 0.12 -0.83 -0.55 8.46 7.23 2bzeA4 SER -3 HA -0.05 0.12 0.22 -0.75 4.49 4.04 2bzeA4 SER -3 HB2 -0.30 0.03 -0.00 -0.04 3.95 3.64 2bzeA4 SER -3 HB3 -0.16 0.08 0.05 -0.04 3.93 3.86 2bzeA4 HIS -2 H 0.10 0.12 -0.20 -0.55 8.41 7.88 2bzeA4 HIS -2 HA 0.03 0.19 0.63 -0.75 4.63 4.72 2bzeA4 HIS -2 HB2 0.02 0.01 0.05 -0.04 3.26 3.30 2bzeA4 HIS -2 HB3 0.02 0.02 0.09 -0.04 3.20 3.28 2bzeA4 HIS -2 HD2 0.02 0.01 0.04 -0.04 6.97 6.99 2bzeA4 HIS -2 HE1 0.01 0.02 -0.01 -0.04 7.75 7.72 2bzeA4 MET -1 H 0.10 -0.04 -0.48 -0.55 8.47 7.50 2bzeA4 MET -1 HA 0.10 -0.11 0.34 -0.75 4.52 4.10 2bzeA4 MET -1 HB2 0.10 0.20 -0.04 -0.04 2.15 2.36 2bzeA4 MET -1 HB3 0.12 0.04 0.07 -0.04 2.03 2.22 2bzeA4 MET -1 HG2 0.08 0.02 -0.13 -0.04 2.63 2.55 2bzeA4 MET -1 HG3 0.06 0.06 -0.17 -0.04 2.56 2.47 2bzeA4 MET -1 HE3 0.03 0.02 -0.01 -0.04 2.10 2.09 2bzeA4 VAL 345 H 0.16 0.75 0.13 -0.55 8.24 8.73 2bzeA4 VAL 345 HA 0.11 -0.01 0.82 -0.75 4.13 4.29 2bzeA4 VAL 345 HB 0.14 -0.06 -0.15 -0.04 2.12 2.01 2bzeA4 VAL 345 HG13 0.29 0.09 0.01 -0.04 0.97 1.31 2bzeA4 VAL 345 HG23 0.21 -0.02 -0.12 -0.04 0.95 0.99 2bzeA4 SER 346 H 0.04 0.19 0.20 -0.55 8.46 8.34 2bzeA4 SER 346 HA 0.24 0.23 0.80 -0.75 4.49 5.00 2bzeA4 SER 346 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.97 2bzeA4 SER 346 HB3 0.10 0.16 -0.03 -0.04 3.93 4.12 2bzeA4 LEU 347 H -0.20 0.06 0.08 -0.55 8.37 7.76 2bzeA4 LEU 347 HA -0.48 0.36 1.07 -0.75 4.35 4.54 2bzeA4 LEU 347 HB2 -0.15 -0.11 0.14 -0.04 1.64 1.48 2bzeA4 LEU 347 HB3 -0.17 -0.08 0.08 -0.04 1.64 1.43 2bzeA4 LEU 347 HG -0.11 0.05 0.01 -0.04 1.64 1.56 2bzeA4 LEU 347 HD13 -0.13 0.08 -0.09 -0.04 0.93 0.74 2bzeA4 LEU 347 HD23 -0.09 -0.03 -0.03 -0.04 0.89 0.69 2bzeA4 PRO 348 HA -0.06 0.12 0.36 -0.51 4.44 4.35 2bzeA4 PRO 348 HB2 0.04 0.12 -0.29 -0.04 2.28 2.11 2bzeA4 PRO 348 HB3 0.09 0.10 -0.17 -0.04 2.02 2.00 2bzeA4 PRO 348 HG2 -0.07 0.08 -0.09 -0.04 2.03 1.91 2bzeA4 PRO 348 HG3 -0.06 -0.03 -0.23 -0.04 2.03 1.67 2bzeA4 PRO 348 HD2 -0.26 0.14 0.24 -0.04 3.68 3.75 2bzeA4 PRO 348 HD3 -0.64 0.30 0.14 -0.04 3.65 3.41 2bzeA4 GLU 349 H -0.14 0.10 -0.42 -0.55 8.60 7.59 2bzeA4 GLU 349 HA -0.02 0.16 0.41 -0.75 4.29 4.07 2bzeA4 GLU 349 HB2 -0.08 -0.07 0.05 -0.04 2.09 1.95 2bzeA4 GLU 349 HB3 -0.06 0.10 0.01 -0.04 1.99 2.00 2bzeA4 GLU 349 HG2 -0.09 -0.10 0.04 -0.04 2.34 2.15 2bzeA4 GLU 349 HG3 -0.08 0.09 0.02 -0.04 2.34 2.33 2bzeA4 GLU 350 H -0.08 0.19 -0.21 -0.55 8.60 7.95 2bzeA4 GLU 350 HA -0.01 0.15 0.33 -0.75 4.29 4.00 2bzeA4 GLU 350 HB2 -0.00 0.07 0.08 -0.04 2.09 2.20 2bzeA4 GLU 350 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 2bzeA4 GLU 350 HG2 -0.07 -0.09 0.10 -0.04 2.34 2.24 2bzeA4 GLU 350 HG3 -0.02 0.00 0.06 -0.04 2.34 2.34 2bzeA4 LEU 351 H -0.04 0.21 -0.25 -0.55 8.37 7.75 2bzeA4 LEU 351 HA -0.06 0.14 0.46 -0.75 4.35 4.14 2bzeA4 LEU 351 HB2 0.01 0.01 0.02 -0.04 1.64 1.65 2bzeA4 LEU 351 HB3 -0.22 0.02 -0.05 -0.04 1.64 1.36 2bzeA4 LEU 351 HG -0.74 0.02 0.01 -0.04 1.64 0.89 2bzeA4 LEU 351 HD13 -0.80 0.02 -0.07 -0.04 0.93 0.04 2bzeA4 LEU 351 HD23 -1.40 0.00 -0.09 -0.04 0.89 -0.64 2bzeA4 ASN 352 H 0.02 0.19 -0.69 -0.55 8.53 7.51 2bzeA4 ASN 352 HA 0.18 0.06 0.59 -0.75 4.76 4.83 2bzeA4 ASN 352 HB2 0.04 0.10 0.21 -0.04 2.88 3.20 2bzeA4 ASN 352 HB3 0.05 0.00 0.03 -0.04 2.79 2.83 2bzeA4 ASN 352 HD21 0.05 -0.02 -0.11 -0.04 7.03 6.92 2bzeA4 ASN 352 HD22 0.11 0.24 0.08 -0.04 7.74 8.14 2bzeA4 ARG 353 H 0.04 0.23 -0.19 -0.55 8.46 7.99 2bzeA4 ARG 353 HA 0.04 0.16 0.78 -0.75 4.34 4.58 2bzeA4 ARG 353 HB2 0.04 -0.01 0.07 -0.04 1.90 1.95 2bzeA4 ARG 353 HB3 0.02 -0.01 0.09 -0.04 1.80 1.86 2bzeA4 ARG 353 HG2 0.02 0.04 0.25 -0.04 1.67 1.94 2bzeA4 ARG 353 HG3 0.05 0.03 -0.04 -0.04 1.67 1.68 2bzeA4 ARG 353 HD2 0.02 -0.09 -0.01 -0.04 3.22 3.10 2bzeA4 ARG 353 HD3 0.02 -0.00 -0.06 -0.04 3.22 3.13 2bzeA4 VAL 354 H 0.08 0.25 -0.21 -0.55 8.24 7.80 2bzeA4 VAL 354 HA 0.11 0.17 0.71 -0.75 4.13 4.36 2bzeA4 VAL 354 HB 0.15 -0.04 0.20 -0.04 2.12 2.39 2bzeA4 VAL 354 HG13 0.10 -0.03 0.07 -0.04 0.97 1.07 2bzeA4 VAL 354 HG23 0.19 0.05 0.06 -0.04 0.95 1.21 2bzeA4 ARG 355 H 0.12 -0.05 -0.55 -0.55 8.46 7.43 2bzeA4 ARG 355 HA 0.23 0.32 0.66 -0.75 4.34 4.80 2bzeA4 ARG 355 HB2 0.37 0.06 0.13 -0.04 1.90 2.42 2bzeA4 ARG 355 HB3 0.14 0.14 0.17 -0.04 1.80 2.20 2bzeA4 ARG 355 HG2 0.11 -0.02 -0.09 -0.04 1.67 1.64 2bzeA4 ARG 355 HG3 -0.01 -0.19 -0.06 -0.04 1.67 1.37 2bzeA4 ARG 355 HD2 -0.01 -0.05 -0.84 -0.04 3.22 2.28 2bzeA4 ARG 355 HD3 -0.12 0.18 -0.26 -0.04 3.22 2.97 2bzeA4 LEU 356 H 0.11 0.47 0.44 -0.55 8.37 8.85 2bzeA4 LEU 356 HA -0.04 0.16 0.92 -0.75 4.35 4.64 2bzeA4 LEU 356 HB2 0.04 -0.06 0.02 -0.04 1.64 1.60 2bzeA4 LEU 356 HB3 -0.09 -0.05 -0.00 -0.04 1.64 1.47 2bzeA4 LEU 356 HG 0.11 0.24 -0.16 -0.04 1.64 1.79 2bzeA4 LEU 356 HD13 0.20 -0.01 -0.12 -0.04 0.93 0.96 2bzeA4 LEU 356 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 2bzeA4 SER 357 H -0.11 0.13 0.18 -0.55 8.46 8.11 2bzeA4 SER 357 HA -0.06 0.43 0.95 -0.75 4.49 5.06 2bzeA4 SER 357 HB2 -0.07 -0.11 0.11 -0.04 3.95 3.84 2bzeA4 SER 357 HB3 -0.03 -0.04 0.25 -0.04 3.93 4.07 2bzeA4 ARG 358 H -0.04 0.59 0.12 -0.55 8.46 8.57 2bzeA4 ARG 358 HA -0.08 0.06 0.35 -0.75 4.34 3.91 2bzeA4 ARG 358 HB2 -0.15 0.21 0.21 -0.04 1.90 2.13 2bzeA4 ARG 358 HB3 -0.07 0.21 0.12 -0.04 1.80 2.01 2bzeA4 ARG 358 HG2 -0.03 -0.09 0.01 -0.04 1.67 1.52 2bzeA4 ARG 358 HG3 -0.44 -0.11 -0.21 -0.04 1.67 0.87 2bzeA4 ARG 358 HD2 -0.18 -0.03 0.09 -0.04 3.22 3.06 2bzeA4 ARG 358 HD3 -0.07 0.33 0.10 -0.04 3.22 3.54 2bzeA4 HIS 359 H 0.01 0.14 -0.24 -0.55 8.41 7.77 2bzeA4 HIS 359 HA -0.10 0.11 0.48 -0.75 4.63 4.37 2bzeA4 HIS 359 HB2 -0.09 0.00 0.07 -0.04 3.26 3.20 2bzeA4 HIS 359 HB3 -0.10 0.07 0.03 -0.04 3.20 3.15 2bzeA4 HIS 359 HD2 -0.06 0.00 0.02 -0.04 6.97 6.89 2bzeA4 HIS 359 HE1 -0.03 -0.03 0.04 -0.04 7.75 7.68 2bzeA4 LYS 360 H -0.17 0.26 -0.37 -0.55 8.42 7.60 2bzeA4 LYS 360 HA -0.46 0.15 0.60 -0.75 4.32 3.85 2bzeA4 LYS 360 HB2 -0.51 0.09 0.11 -0.04 1.87 1.52 2bzeA4 LYS 360 HB3 -0.87 0.07 0.06 -0.04 1.79 1.01 2bzeA4 LYS 360 HG2 -0.19 0.02 -0.01 -0.04 1.46 1.23 2bzeA4 LYS 360 HG3 -0.17 -0.14 0.13 -0.04 1.46 1.23 2bzeA4 LYS 360 HD2 -0.09 0.05 0.05 -0.04 1.69 1.65 2bzeA4 LYS 360 HD3 -0.17 0.02 0.13 -0.04 1.68 1.62 2bzeA4 LYS 360 HE2 -0.22 0.00 -0.00 -0.04 2.99 2.73 2bzeA4 LYS 360 HE3 -0.09 -0.03 -0.00 -0.04 2.99 2.82 2bzeA4 LEU 361 H -0.27 0.33 -0.17 -0.55 8.37 7.71 2bzeA4 LEU 361 HA -0.18 0.08 0.31 -0.75 4.35 3.81 2bzeA4 LEU 361 HB2 -0.05 0.17 0.12 -0.04 1.64 1.84 2bzeA4 LEU 361 HB3 0.14 -0.03 -0.04 -0.04 1.64 1.67 2bzeA4 LEU 361 HG -0.09 0.20 -0.05 -0.04 1.64 1.66 2bzeA4 LEU 361 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 2bzeA4 LEU 361 HD23 0.20 -0.00 -0.15 -0.04 0.89 0.90 2bzeA4 GLU 362 H -0.18 0.50 -0.15 -0.55 8.60 8.23 2bzeA4 GLU 362 HA -0.07 0.01 0.36 -0.75 4.29 3.84 2bzeA4 GLU 362 HB2 -0.20 0.03 0.11 -0.04 2.09 1.99 2bzeA4 GLU 362 HB3 -0.12 0.07 0.20 -0.04 1.99 2.10 2bzeA4 GLU 362 HG2 -0.04 -0.00 -0.03 -0.04 2.34 2.23 2bzeA4 GLU 362 HG3 -0.12 -0.07 0.00 -0.04 2.34 2.11 2bzeA4 ARG 363 H -0.17 0.42 -0.33 -0.55 8.46 7.84 2bzeA4 ARG 363 HA 0.05 0.07 0.41 -0.75 4.34 4.12 2bzeA4 ARG 363 HB2 0.10 -0.02 0.11 -0.04 1.90 2.05 2bzeA4 ARG 363 HB3 -0.02 -0.01 0.11 -0.04 1.80 1.85 2bzeA4 ARG 363 HG2 -0.27 0.03 0.22 -0.04 1.67 1.61 2bzeA4 ARG 363 HG3 -0.30 0.14 -0.01 -0.04 1.67 1.45 2bzeA4 ARG 363 HD2 0.06 -0.03 0.03 -0.04 3.22 3.24 2bzeA4 ARG 363 HD3 0.21 0.01 -0.00 -0.04 3.22 3.40 2bzeA4 TRP 364 H -0.12 0.30 -0.48 -0.55 7.97 7.13 2bzeA4 TRP 364 HA -0.14 0.10 0.64 -0.75 4.62 4.47 2bzeA4 TRP 364 HB2 -0.48 0.05 0.07 -0.04 3.23 2.83 2bzeA4 TRP 364 HB3 -0.33 -0.08 0.10 -0.04 3.23 2.88 2bzeA4 TRP 364 HD1 -0.01 0.01 -0.35 -0.04 7.22 6.82 2bzeA4 TRP 364 HE1 0.01 -0.06 -0.23 -0.04 10.20 9.88 2bzeA4 TRP 364 HE3 0.32 -0.05 -0.12 -0.04 7.59 7.70 2bzeA4 TRP 364 HZ2 0.03 0.08 0.03 -0.04 7.44 7.55 2bzeA4 TRP 364 HZ3 0.13 0.01 -0.17 -0.04 7.13 7.05 2bzeA4 TRP 364 HH2 0.06 -0.00 -0.04 -0.04 7.19 7.16 2bzeA4 CYS 365 H -0.09 0.28 -0.53 -0.55 8.50 7.62 2bzeA4 CYS 365 HA -0.31 0.03 0.38 -0.75 4.58 3.93 2bzeA4 CYS 365 HB2 -0.10 0.02 0.07 -0.04 2.97 2.91 2bzeA4 CYS 365 HB3 -0.02 0.17 0.10 -0.04 2.97 3.19 2bzeA4 HIS 366 H 0.16 0.20 -0.34 -0.55 8.41 7.88 2bzeA4 HIS 366 HA 0.00 0.11 0.69 -0.75 4.63 4.68 2bzeA4 HIS 366 HB2 0.00 -0.05 0.09 -0.04 3.26 3.26 2bzeA4 HIS 366 HB3 -0.00 -0.02 0.07 -0.04 3.20 3.21 2bzeA4 HIS 366 HD2 0.01 -0.05 -0.06 -0.04 6.97 6.82 2bzeA4 HIS 366 HE1 0.06 -0.01 0.03 -0.04 7.75 7.78 2bzeA4 MET 367 H -0.22 0.01 -0.45 -0.55 8.47 7.26 2bzeA4 MET 367 HA -0.40 -0.00 0.44 -0.75 4.52 3.80 2bzeA4 MET 367 HB2 -0.13 0.25 0.16 -0.04 2.15 2.39 2bzeA4 MET 367 HB3 -0.20 -0.04 0.09 -0.04 2.03 1.84 2bzeA4 MET 367 HG2 -0.32 0.03 0.09 -0.04 2.63 2.38 2bzeA4 MET 367 HG3 -0.14 -0.01 0.06 -0.04 2.56 2.43 2bzeA4 MET 367 HE3 0.06 0.02 0.02 -0.04 2.10 2.15 2bzeA4 PRO 368 HA 0.02 0.11 0.44 -0.51 4.44 4.50 2bzeA4 PRO 368 HB2 -0.23 0.04 0.02 -0.04 2.28 2.07 2bzeA4 PRO 368 HB3 -0.04 -0.00 0.15 -0.04 2.02 2.08 2bzeA4 PRO 368 HG2 -0.15 0.03 0.05 -0.04 2.03 1.91 2bzeA4 PRO 368 HG3 -0.09 0.05 0.07 -0.04 2.03 2.03 2bzeA4 PRO 368 HD2 -0.18 0.10 0.10 -0.04 3.68 3.65 2bzeA4 PRO 368 HD3 -0.17 0.12 0.19 -0.04 3.65 3.75 2bzeA4 PHE 369 H 0.14 0.11 0.09 -0.55 8.34 8.14 2bzeA4 PHE 369 HA 0.14 0.07 0.52 -0.75 4.62 4.60 2bzeA4 PHE 369 HB2 -0.02 -0.08 0.12 -0.04 3.15 3.12 2bzeA4 PHE 369 HB3 0.01 0.08 0.15 -0.04 3.06 3.26 2bzeA4 PHE 369 HD2 -0.03 -0.11 0.02 -0.04 7.28 7.12 2bzeA4 PHE 369 HE2 -0.03 0.02 0.02 -0.04 7.38 7.35 2bzeA4 PHE 369 HZ -0.02 0.03 0.02 -0.04 7.32 7.31 2bzeA4 PHE 370 H 0.55 0.41 0.32 -0.55 8.34 9.07 2bzeA4 PHE 370 HA -0.17 0.16 0.72 -0.75 4.62 4.56 2bzeA4 PHE 370 HB2 0.04 -0.04 0.07 -0.04 3.15 3.17 2bzeA4 PHE 370 HB3 -0.01 0.26 0.06 -0.04 3.06 3.32 2bzeA4 PHE 370 HD2 0.33 0.05 -0.04 -0.04 7.28 7.57 2bzeA4 PHE 370 HE2 0.15 -0.03 -0.11 -0.04 7.38 7.35 2bzeA4 PHE 370 HZ 0.13 -0.05 -0.15 -0.04 7.32 7.20 2bzeA4 ALA 371 H -0.12 0.08 -0.09 -0.55 8.40 7.73 2bzeA4 ALA 371 HA -0.45 0.10 0.19 -0.75 4.34 3.43 2bzeA4 ALA 371 HB3 -0.15 -0.01 0.08 -0.04 1.41 1.29 2bzeA4 LYS 372 H 0.18 0.13 -0.46 -0.55 8.42 7.71 2bzeA4 LYS 372 HA 0.02 0.11 0.57 -0.75 4.32 4.27 2bzeA4 LYS 372 HB2 0.23 -0.03 0.04 -0.04 1.87 2.07 2bzeA4 LYS 372 HB3 0.17 0.03 0.03 -0.04 1.79 1.98 2bzeA4 LYS 372 HG2 0.11 -0.00 -0.03 -0.04 1.46 1.49 2bzeA4 LYS 372 HG3 0.04 0.07 -0.21 -0.04 1.46 1.32 2bzeA4 LYS 372 HD2 0.02 0.02 0.13 -0.04 1.69 1.81 2bzeA4 LYS 372 HD3 0.03 -0.03 0.02 -0.04 1.68 1.65 2bzeA4 LYS 372 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 2bzeA4 LYS 372 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2bzeA4 THR 373 H -0.01 0.05 -0.22 -0.55 8.28 7.55 2bzeA4 THR 373 HA -0.03 0.06 0.29 -0.75 4.39 3.96 2bzeA4 THR 373 HB -0.11 0.13 0.11 -0.04 4.32 4.40 2bzeA4 THR 373 HG23 -0.22 -0.00 -0.14 -0.04 1.22 0.81 2bzeA4 VAL 374 H 0.04 0.42 -0.28 -0.55 8.24 7.87 2bzeA4 VAL 374 HA 0.17 0.12 0.46 -0.75 4.13 4.13 2bzeA4 VAL 374 HB 0.12 -0.06 -0.08 -0.04 2.12 2.07 2bzeA4 VAL 374 HG13 0.59 0.02 -0.15 -0.04 0.97 1.39 2bzeA4 VAL 374 HG23 -0.14 0.03 -0.19 -0.04 0.95 0.61 2bzeA4 THR 375 H -0.02 0.20 -0.45 -0.55 8.28 7.46 2bzeA4 THR 375 HA -0.07 0.23 0.56 -0.75 4.39 4.35 2bzeA4 THR 375 HB -0.02 0.17 0.28 -0.04 4.32 4.71 2bzeA4 THR 375 HG23 -0.04 -0.01 0.01 -0.04 1.22 1.15 2bzeA4 GLY 376 H -0.15 0.50 0.43 -0.55 8.43 8.66 2bzeA4 GLY 376 HA2 -0.06 0.15 0.81 -0.51 4.01 4.41 2bzeA4 GLY 376 HA3 -0.17 -0.07 0.38 -0.51 4.01 3.65 2bzeA4 CYS 377 H -0.13 0.53 -0.08 -0.55 8.50 8.28 2bzeA4 CYS 377 HA -0.04 0.08 0.92 -0.75 4.58 4.79 2bzeA4 CYS 377 HB2 0.04 0.05 0.12 -0.04 2.97 3.15 2bzeA4 CYS 377 HB3 0.09 0.25 0.18 -0.04 2.97 3.45 2bzeA4 PHE 378 H 0.16 0.40 0.14 -0.55 8.34 8.49 2bzeA4 PHE 378 HA -0.07 0.24 1.21 -0.75 4.62 5.25 2bzeA4 PHE 378 HB2 -0.23 0.01 -0.01 -0.04 3.15 2.87 2bzeA4 PHE 378 HB3 -0.34 -0.02 -0.06 -0.04 3.06 2.60 2bzeA4 PHE 378 HD2 -0.35 -0.02 -0.24 -0.04 7.28 6.64 2bzeA4 PHE 378 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 2bzeA4 PHE 378 HZ 0.21 0.00 -0.03 -0.04 7.32 7.47 2bzeA4 VAL 379 H 0.15 0.74 0.38 -0.55 8.24 8.96 2bzeA4 VAL 379 HA 0.14 0.17 1.18 -0.75 4.13 4.86 2bzeA4 VAL 379 HB 0.07 0.01 -0.14 -0.04 2.12 2.02 2bzeA4 VAL 379 HG13 0.08 0.02 -0.18 -0.04 0.97 0.85 2bzeA4 VAL 379 HG23 0.05 0.01 -0.11 -0.04 0.95 0.86 2bzeA4 ARG 380 H 0.00 0.47 0.21 -0.55 8.46 8.59 2bzeA4 ARG 380 HA -0.15 0.16 0.81 -0.75 4.34 4.41 2bzeA4 ARG 380 HB2 -0.51 0.07 0.04 -0.04 1.90 1.46 2bzeA4 ARG 380 HB3 -0.21 -0.06 0.19 -0.04 1.80 1.68 2bzeA4 ARG 380 HG2 -0.50 0.07 -0.20 -0.04 1.67 1.00 2bzeA4 ARG 380 HG3 -0.35 -0.08 -0.16 -0.04 1.67 1.04 2bzeA4 ARG 380 HD2 -0.74 0.09 -0.06 -0.04 3.22 2.47 2bzeA4 ARG 380 HD3 -2.08 -0.06 -0.28 -0.04 3.22 0.76 2bzeA4 ILE 381 H 0.13 0.54 0.29 -0.55 8.25 8.65 2bzeA4 ILE 381 HA 0.01 0.15 0.97 -0.75 4.18 4.56 2bzeA4 ILE 381 HB 0.03 -0.01 -0.21 -0.04 1.89 1.66 2bzeA4 ILE 381 HG12 -0.60 -0.03 -0.21 -0.04 1.49 0.60 2bzeA4 ILE 381 HG13 -0.42 0.03 -0.35 -0.04 1.21 0.43 2bzeA4 ILE 381 HG23 0.19 0.01 -0.17 -0.04 0.93 0.92 2bzeA4 ILE 381 HD13 -0.14 0.04 -0.26 -0.04 0.88 0.48 2bzeA4 GLY 382 H -0.05 0.49 0.14 -0.55 8.43 8.46 2bzeA4 GLY 382 HA2 -0.26 -0.02 0.10 -0.51 4.01 3.33 2bzeA4 GLY 382 HA3 -0.12 0.28 0.58 -0.51 4.01 4.24 2bzeA4 ILE 383 H -0.21 0.79 0.02 -0.55 8.25 8.30 2bzeA4 ILE 383 HA -0.42 0.08 0.65 -0.75 4.18 3.74 2bzeA4 ILE 383 HB -0.07 -0.00 0.05 -0.04 1.89 1.83 2bzeA4 ILE 383 HG12 -0.17 0.25 0.12 -0.04 1.49 1.65 2bzeA4 ILE 383 HG13 -0.17 -0.04 0.20 -0.04 1.21 1.15 2bzeA4 ILE 383 HG23 -0.31 -0.01 -0.16 -0.04 0.93 0.42 2bzeA4 ILE 383 HD13 -0.13 -0.01 -0.03 -0.04 0.88 0.67 2bzeA4 GLY 384 H -0.23 0.37 0.13 -0.55 8.43 8.15 2bzeA4 GLY 384 HA2 -0.14 0.15 0.44 -0.51 4.01 3.95 2bzeA4 GLY 384 HA3 -0.11 0.04 0.33 -0.51 4.01 3.76 2bzeA4 ASN 385 H -0.07 0.24 0.12 -0.55 8.53 8.26 2bzeA4 ASN 385 HA -0.22 0.01 0.99 -0.75 4.76 4.79 2bzeA4 ASN 385 HB2 -0.08 0.21 -0.40 -0.04 2.88 2.56 2bzeA4 ASN 385 HB3 -0.11 -0.06 -0.29 -0.04 2.79 2.29 2bzeA4 ASN 385 HD21 -0.01 0.40 -0.32 -0.04 7.03 7.06 2bzeA4 ASN 385 HD22 0.00 -0.07 -0.11 -0.04 7.74 7.52 2bzeA4 HIS 386 H -0.13 0.08 0.10 -0.55 8.41 7.92 2bzeA4 HIS 386 HA -0.03 0.22 0.94 -0.75 4.63 5.01 2bzeA4 HIS 386 HB2 -0.03 -0.04 0.06 -0.04 3.26 3.21 2bzeA4 HIS 386 HB3 -0.02 0.01 0.05 -0.04 3.20 3.19 2bzeA4 HIS 386 HD2 -0.03 0.12 -0.19 -0.04 6.97 6.83 2bzeA4 HIS 386 HE1 -0.03 0.00 -0.03 -0.04 7.75 7.66 2bzeA4 ASN 387 H 0.00 0.00 0.10 -0.55 8.53 8.08 2bzeA4 ASN 387 HA 0.03 0.19 0.63 -0.75 4.76 4.85 2bzeA4 ASN 387 HB2 -0.01 0.14 0.14 -0.04 2.88 3.11 2bzeA4 ASN 387 HB3 0.01 -0.16 0.23 -0.04 2.79 2.83 2bzeA4 ASN 387 HD21 0.02 -0.04 0.04 -0.04 7.03 7.02 2bzeA4 ASN 387 HD22 0.03 0.02 -0.00 -0.04 7.74 7.75 2bzeA4 SER 388 H 0.01 0.08 0.15 -0.55 8.46 8.15 2bzeA4 SER 388 HA -0.00 0.19 0.64 -0.75 4.49 4.56 2bzeA4 SER 388 HB2 0.01 -0.04 0.06 -0.04 3.95 3.94 2bzeA4 SER 388 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 2bzeA4 LYS 389 H -0.01 -0.07 -0.02 -0.55 8.42 7.77 2bzeA4 LYS 389 HA -0.03 0.24 0.85 -0.75 4.32 4.63 2bzeA4 LYS 389 HB2 0.14 0.08 0.11 -0.04 1.87 2.15 2bzeA4 LYS 389 HB3 0.09 -0.04 0.06 -0.04 1.79 1.85 2bzeA4 LYS 389 HG2 0.02 -0.13 0.07 -0.04 1.46 1.39 2bzeA4 LYS 389 HG3 -0.06 0.10 -0.14 -0.04 1.46 1.32 2bzeA4 LYS 389 HD2 0.34 0.05 0.02 -0.04 1.69 2.06 2bzeA4 LYS 389 HD3 0.13 -0.03 0.02 -0.04 1.68 1.76 2bzeA4 LYS 389 HE2 0.06 -0.04 0.01 -0.04 2.99 2.98 2bzeA4 LYS 389 HE3 0.06 0.02 0.01 -0.04 2.99 3.04 2bzeA4 PRO 390 HA -0.28 0.12 0.52 -0.51 4.44 4.29 2bzeA4 PRO 390 HB2 -0.85 -0.09 -0.16 -0.04 2.28 1.14 2bzeA4 PRO 390 HB3 -0.30 0.12 -0.14 -0.04 2.02 1.66 2bzeA4 PRO 390 HG2 -0.16 0.03 0.00 -0.04 2.03 1.87 2bzeA4 PRO 390 HG3 -0.14 0.08 -0.05 -0.04 2.03 1.87 2bzeA4 PRO 390 HD2 -0.29 0.03 0.17 -0.04 3.68 3.55 2bzeA4 PRO 390 HD3 -0.09 0.25 0.15 -0.04 3.65 3.91 2bzeA4 VAL 391 H -0.35 0.90 0.02 -0.55 8.24 8.27 2bzeA4 VAL 391 HA -0.21 0.08 0.64 -0.75 4.13 3.90 2bzeA4 VAL 391 HB -0.29 0.10 0.13 -0.04 2.12 2.02 2bzeA4 VAL 391 HG13 -0.11 0.00 -0.07 -0.04 0.97 0.75 2bzeA4 VAL 391 HG23 -0.54 -0.01 -0.07 -0.04 0.95 0.30 2bzeA4 TYR 392 H -0.21 0.36 0.12 -0.55 8.29 8.01 2bzeA4 TYR 392 HA -0.05 0.30 0.77 -0.75 4.56 4.83 2bzeA4 TYR 392 HB2 -0.02 -0.08 0.10 -0.04 3.06 3.02 2bzeA4 TYR 392 HB3 -0.05 0.02 -0.03 -0.04 2.98 2.88 2bzeA4 TYR 392 HD2 -0.06 -0.00 -0.17 -0.04 7.15 6.88 2bzeA4 TYR 392 HE2 -0.05 -0.03 -0.02 -0.04 6.85 6.70 2bzeA4 ARG 393 H 0.18 0.77 0.42 -0.55 8.46 9.28 2bzeA4 ARG 393 HA 0.20 0.09 0.60 -0.75 4.34 4.48 2bzeA4 ARG 393 HB2 0.01 -0.01 -0.09 -0.04 1.90 1.77 2bzeA4 ARG 393 HB3 0.14 -0.04 0.06 -0.04 1.80 1.92 2bzeA4 ARG 393 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 2bzeA4 ARG 393 HG3 -0.05 0.05 -0.57 -0.04 1.67 1.06 2bzeA4 ARG 393 HD2 -0.45 -0.01 -0.09 -0.04 3.22 2.63 2bzeA4 ARG 393 HD3 -0.24 0.00 -0.05 -0.04 3.22 2.89 2bzeA4 VAL 394 H 0.29 0.19 0.11 -0.55 8.24 8.27 2bzeA4 VAL 394 HA 0.34 0.22 0.87 -0.75 4.13 4.80 2bzeA4 VAL 394 HB -0.26 -0.02 0.16 -0.04 2.12 1.96 2bzeA4 VAL 394 HG13 -1.28 0.01 -0.16 -0.04 0.97 -0.49 2bzeA4 VAL 394 HG23 -0.26 -0.00 -0.11 -0.04 0.95 0.55 2bzeA4 ALA 395 H 0.19 0.53 0.25 -0.55 8.40 8.83 2bzeA4 ALA 395 HA -0.02 0.32 0.98 -0.75 4.34 4.86 2bzeA4 ALA 395 HB3 -0.16 -0.03 -0.18 -0.04 1.41 1.00 2bzeA4 GLU 396 H 0.07 0.82 0.34 -0.55 8.60 9.28 2bzeA4 GLU 396 HA -0.46 0.14 0.78 -0.75 4.29 3.99 2bzeA4 GLU 396 HB2 0.17 -0.04 0.12 -0.04 2.09 2.31 2bzeA4 GLU 396 HB3 0.05 0.03 0.22 -0.04 1.99 2.25 2bzeA4 GLU 396 HG2 -0.21 0.09 -0.22 -0.04 2.34 1.96 2bzeA4 GLU 396 HG3 -0.69 0.02 -0.02 -0.04 2.34 1.61 2bzeA4 ILE 397 H -0.28 0.74 0.40 -0.55 8.25 8.56 2bzeA4 ILE 397 HA -0.04 0.07 0.67 -0.75 4.18 4.13 2bzeA4 ILE 397 HB -0.07 0.33 0.16 -0.04 1.89 2.27 2bzeA4 ILE 397 HG12 0.03 -0.06 -0.16 -0.04 1.49 1.26 2bzeA4 ILE 397 HG13 -0.01 -0.02 -0.13 -0.04 1.21 1.02 2bzeA4 ILE 397 HG23 -0.03 -0.07 -0.40 -0.04 0.93 0.40 2bzeA4 ILE 397 HD13 0.07 -0.01 -0.18 -0.04 0.88 0.71 2bzeA4 THR 398 H -0.04 0.67 0.16 -0.55 8.28 8.53 2bzeA4 THR 398 HA -0.05 0.10 1.00 -0.75 4.39 4.69 2bzeA4 THR 398 HB -0.03 -0.05 0.10 -0.04 4.32 4.30 2bzeA4 THR 398 HG23 -0.03 0.03 -0.18 -0.04 1.22 0.99 2bzeA4 GLY 399 H -0.06 0.18 -0.10 -0.55 8.43 7.91 2bzeA4 GLY 399 HA2 -0.06 0.06 0.13 -0.51 4.01 3.63 2bzeA4 GLY 399 HA3 -0.08 0.12 0.32 -0.51 4.01 3.86 2bzeA4 VAL 400 H -0.08 0.17 0.17 -0.55 8.24 7.95 2bzeA4 VAL 400 HA -0.03 0.25 1.22 -0.75 4.13 4.81 2bzeA4 VAL 400 HB -0.15 -0.13 0.13 -0.04 2.12 1.93 2bzeA4 VAL 400 HG13 0.07 0.04 -0.12 -0.04 0.97 0.92 2bzeA4 VAL 400 HG23 -0.43 -0.01 -0.22 -0.04 0.95 0.25 2bzeA4 VAL 401 H 0.02 0.66 0.25 -0.55 8.24 8.62 2bzeA4 VAL 401 HA 0.00 0.16 0.85 -0.75 4.13 4.39 2bzeA4 VAL 401 HB 0.01 0.06 0.01 -0.04 2.12 2.16 2bzeA4 VAL 401 HG13 -0.02 0.00 -0.20 -0.04 0.97 0.72 2bzeA4 VAL 401 HG23 0.01 -0.03 -0.39 -0.04 0.95 0.50 2bzeA4 GLU 402 H 0.02 0.17 0.17 -0.55 8.60 8.41 2bzeA4 GLU 402 HA 0.07 0.11 1.17 -0.75 4.29 4.89 2bzeA4 GLU 402 HB2 0.03 -0.02 0.09 -0.04 2.09 2.14 2bzeA4 GLU 402 HB3 0.04 0.15 0.13 -0.04 1.99 2.26 2bzeA4 GLU 402 HG2 0.05 0.00 -0.10 -0.04 2.34 2.25 2bzeA4 GLU 402 HG3 0.03 -0.07 -0.17 -0.04 2.34 2.10 2bzeA4 THR 403 H 0.08 0.91 0.46 -0.55 8.28 9.18 2bzeA4 THR 403 HA 0.05 0.21 0.89 -0.75 4.39 4.78 2bzeA4 THR 403 HB 0.10 -0.10 0.09 -0.04 4.32 4.38 2bzeA4 THR 403 HG23 0.11 -0.01 -0.26 -0.04 1.22 1.03 2bzeA4 ALA 404 H 0.05 0.16 0.11 -0.55 8.40 8.17 2bzeA4 ALA 404 HA 0.03 0.22 0.66 -0.75 4.34 4.50 2bzeA4 ALA 404 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 2bzeA4 LYS 405 H 0.07 0.08 -0.41 -0.55 8.42 7.60 2bzeA4 LYS 405 HA 0.03 0.20 0.92 -0.75 4.32 4.70 2bzeA4 LYS 405 HB2 0.06 -0.06 -0.28 -0.04 1.87 1.55 2bzeA4 LYS 405 HB3 0.09 -0.04 0.00 -0.04 1.79 1.80 2bzeA4 LYS 405 HG2 0.03 0.05 0.03 -0.04 1.46 1.54 2bzeA4 LYS 405 HG3 0.05 -0.03 -0.05 -0.04 1.46 1.39 2bzeA4 LYS 405 HD2 0.03 0.18 -0.19 -0.04 1.69 1.67 2bzeA4 LYS 405 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2bzeA4 LYS 405 HE2 0.07 -0.05 -0.08 -0.04 2.99 2.89 2bzeA4 LYS 405 HE3 0.10 -0.11 -0.30 -0.04 2.99 2.64 2bzeA4 VAL 406 H -0.02 0.17 0.04 -0.55 8.24 7.88 2bzeA4 VAL 406 HA -0.21 0.03 0.48 -0.75 4.13 3.68 2bzeA4 VAL 406 HB -0.07 0.01 0.03 -0.04 2.12 2.05 2bzeA4 VAL 406 HG13 -0.18 0.04 -0.34 -0.04 0.97 0.44 2bzeA4 VAL 406 HG23 -0.08 -0.03 -0.12 -0.04 0.95 0.68 2bzeA4 TYR 407 H -0.74 0.36 0.28 -0.55 8.29 7.64 2bzeA4 TYR 407 HA -0.04 0.19 0.69 -0.75 4.56 4.66 2bzeA4 TYR 407 HB2 -0.12 -0.06 0.12 -0.04 3.06 2.95 2bzeA4 TYR 407 HB3 -0.07 0.04 0.02 -0.04 2.98 2.93 2bzeA4 TYR 407 HD2 -0.05 0.06 -0.23 -0.04 7.15 6.89 2bzeA4 TYR 407 HE2 -0.01 0.06 -0.02 -0.04 6.85 6.84 2bzeA4 GLN 408 H 0.14 0.16 0.12 -0.55 8.47 8.33 2bzeA4 GLN 408 HA 0.04 0.25 1.07 -0.75 4.36 4.96 2bzeA4 GLN 408 HB2 0.02 0.02 0.02 -0.04 2.15 2.17 2bzeA4 GLN 408 HB3 0.02 -0.04 0.19 -0.04 2.02 2.15 2bzeA4 GLN 408 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 2bzeA4 GLN 408 HG3 0.01 0.01 -0.21 -0.04 2.39 2.17 2bzeA4 GLN 408 HE21 0.01 0.45 0.08 -0.04 6.97 7.47 2bzeA4 GLN 408 HE22 0.00 -0.09 0.03 -0.04 7.69 7.59 2bzeA4 LEU 409 H 0.07 0.37 0.15 -0.55 8.37 8.41 2bzeA4 LEU 409 HA -0.02 0.17 0.74 -0.75 4.35 4.48 2bzeA4 LEU 409 HB2 0.30 -0.09 -0.10 -0.04 1.64 1.71 2bzeA4 LEU 409 HB3 0.10 0.12 0.03 -0.04 1.64 1.85 2bzeA4 LEU 409 HG -0.14 0.06 0.07 -0.04 1.64 1.59 2bzeA4 LEU 409 HD13 -0.19 -0.03 -0.10 -0.04 0.93 0.57 2bzeA4 LEU 409 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 2bzeA4 GLY 410 H -0.18 0.09 0.08 -0.55 8.43 7.88 2bzeA4 GLY 410 HA2 0.07 0.02 0.25 -0.51 4.01 3.84 2bzeA4 GLY 410 HA3 0.07 0.03 0.51 -0.51 4.01 4.11 2bzeA4 GLY 411 H 0.03 0.05 0.13 -0.55 8.43 8.10 2bzeA4 GLY 411 HA2 0.00 -0.03 0.39 -0.51 4.01 3.87 2bzeA4 GLY 411 HA3 0.00 0.18 0.04 -0.51 4.01 3.72 2bzeA4 THR 412 H -0.01 0.37 -0.20 -0.55 8.28 7.90 2bzeA4 THR 412 HA -0.02 0.12 0.55 -0.75 4.39 4.29 2bzeA4 THR 412 HB -0.01 0.11 -0.09 -0.04 4.32 4.29 2bzeA4 THR 412 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.04 2bzeA4 ARG 413 H -0.04 0.21 0.03 -0.55 8.46 8.11 2bzeA4 ARG 413 HA -0.13 0.28 1.14 -0.75 4.34 4.88 2bzeA4 ARG 413 HB2 -0.05 -0.02 0.10 -0.04 1.90 1.89 2bzeA4 ARG 413 HB3 -0.08 -0.01 0.01 -0.04 1.80 1.68 2bzeA4 ARG 413 HG2 -0.04 -0.02 -0.05 -0.04 1.67 1.51 2bzeA4 ARG 413 HG3 -0.06 0.18 0.03 -0.04 1.67 1.78 2bzeA4 ARG 413 HD2 -0.02 0.01 -0.16 -0.04 3.22 3.01 2bzeA4 ARG 413 HD3 -0.03 -0.13 -0.81 -0.04 3.22 2.20 2bzeA4 THR 414 H -0.38 0.30 0.09 -0.55 8.28 7.74 2bzeA4 THR 414 HA -0.14 0.21 0.88 -0.75 4.39 4.59 2bzeA4 THR 414 HB -0.05 0.12 -0.15 -0.04 4.32 4.19 2bzeA4 THR 414 HG23 -0.07 -0.01 -0.05 -0.04 1.22 1.05 2bzeA4 ASN 415 H -0.11 0.24 0.08 -0.55 8.53 8.20 2bzeA4 ASN 415 HA -0.16 0.20 0.74 -0.75 4.76 4.79 2bzeA4 ASN 415 HB2 0.02 0.00 -0.17 -0.04 2.88 2.69 2bzeA4 ASN 415 HB3 -0.05 -0.05 -0.27 -0.04 2.79 2.38 2bzeA4 ASN 415 HD21 0.03 0.25 0.23 -0.04 7.03 7.50 2bzeA4 ASN 415 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 2bzeA4 LYS 416 H 0.14 0.17 -0.22 -0.55 8.42 7.96 2bzeA4 LYS 416 HA 0.15 0.14 1.27 -0.75 4.32 5.12 2bzeA4 LYS 416 HB2 0.12 0.29 0.16 -0.04 1.87 2.39 2bzeA4 LYS 416 HB3 0.09 -0.01 -0.12 -0.04 1.79 1.71 2bzeA4 LYS 416 HG2 0.15 0.06 -0.09 -0.04 1.46 1.53 2bzeA4 LYS 416 HG3 0.10 -0.12 -0.10 -0.04 1.46 1.30 2bzeA4 LYS 416 HD2 0.23 -0.11 -0.06 -0.04 1.69 1.70 2bzeA4 LYS 416 HD3 0.27 0.06 -0.21 -0.04 1.68 1.76 2bzeA4 LYS 416 HE2 0.33 0.01 -0.08 -0.04 2.99 3.21 2bzeA4 LYS 416 HE3 0.44 0.00 -0.08 -0.04 2.99 3.31 2bzeA4 GLY 417 H 0.12 0.96 0.38 -0.55 8.43 9.34 2bzeA4 GLY 417 HA2 0.12 -0.01 0.06 -0.51 4.01 3.67 2bzeA4 GLY 417 HA3 0.15 0.04 0.90 -0.51 4.01 4.60 2bzeA4 LEU 418 H 0.11 0.62 0.31 -0.55 8.37 8.87 2bzeA4 LEU 418 HA 0.01 0.25 1.14 -0.75 4.35 5.00 2bzeA4 LEU 418 HB2 0.08 -0.07 -0.09 -0.04 1.64 1.52 2bzeA4 LEU 418 HB3 0.02 0.14 -0.02 -0.04 1.64 1.74 2bzeA4 LEU 418 HG 0.10 -0.10 -0.39 -0.04 1.64 1.21 2bzeA4 LEU 418 HD13 0.12 0.01 -0.13 -0.04 0.93 0.90 2bzeA4 LEU 418 HD23 0.02 0.04 -0.19 -0.04 0.89 0.72 2bzeA4 GLN 419 H -0.01 0.62 0.03 -0.55 8.47 8.57 2bzeA4 GLN 419 HA -0.03 0.21 1.16 -0.75 4.36 4.95 2bzeA4 GLN 419 HB2 -0.03 -0.12 0.04 -0.04 2.15 2.01 2bzeA4 GLN 419 HB3 -0.03 0.33 0.36 -0.04 2.02 2.64 2bzeA4 GLN 419 HG2 -0.02 -0.06 -0.03 -0.04 2.40 2.25 2bzeA4 GLN 419 HG3 -0.03 0.15 -0.08 -0.04 2.39 2.39 2bzeA4 GLN 419 HE21 -0.07 0.48 -0.41 -0.04 6.97 6.93 2bzeA4 GLN 419 HE22 -0.05 -0.08 -0.28 -0.04 7.69 7.23 2bzeA4 LEU 420 H -0.00 0.32 0.19 -0.55 8.37 8.33 2bzeA4 LEU 420 HA -0.00 0.30 0.75 -0.75 4.35 4.64 2bzeA4 LEU 420 HB2 0.29 -0.05 -0.08 -0.04 1.64 1.76 2bzeA4 LEU 420 HB3 0.02 -0.05 -0.13 -0.04 1.64 1.44 2bzeA4 LEU 420 HG 0.22 -0.01 -0.10 -0.04 1.64 1.71 2bzeA4 LEU 420 HD13 0.22 -0.01 -0.18 -0.04 0.93 0.92 2bzeA4 LEU 420 HD23 0.06 -0.00 -0.36 -0.04 0.89 0.55 2bzeA4 ARG 421 H -0.05 0.55 0.28 -0.55 8.46 8.69 2bzeA4 ARG 421 HA -0.02 0.61 1.15 -0.75 4.34 5.33 2bzeA4 ARG 421 HB2 0.01 0.01 -0.21 -0.04 1.90 1.67 2bzeA4 ARG 421 HB3 0.03 -0.01 0.08 -0.04 1.80 1.86 2bzeA4 ARG 421 HG2 0.10 0.06 -0.23 -0.04 1.67 1.56 2bzeA4 ARG 421 HG3 0.07 -0.27 -0.32 -0.04 1.67 1.11 2bzeA4 ARG 421 HD2 0.05 0.05 -0.01 -0.04 3.22 3.27 2bzeA4 ARG 421 HD3 0.03 -0.05 -0.15 -0.04 3.22 3.00 2bzeA4 HIS 422 H 0.11 0.42 0.10 -0.55 8.41 8.50 2bzeA4 HIS 422 HA 0.32 0.22 0.88 -0.75 4.63 5.29 2bzeA4 HIS 422 HB2 0.13 -0.01 0.17 -0.04 3.26 3.52 2bzeA4 HIS 422 HB3 0.18 0.01 0.08 -0.04 3.20 3.43 2bzeA4 HIS 422 HD2 0.17 0.12 -0.39 -0.04 6.97 6.83 2bzeA4 HIS 422 HE1 0.29 -0.01 -0.19 -0.04 7.75 7.80 2bzeA4 GLY 423 H 0.34 0.24 -0.04 -0.55 8.43 8.42 2bzeA4 GLY 423 HA2 0.04 0.13 0.08 -0.51 4.01 3.75 2bzeA4 GLY 423 HA3 0.03 0.02 0.17 -0.51 4.01 3.72 2bzeA4 ASN 424 H 0.05 0.30 0.06 -0.55 8.53 8.39 2bzeA4 ASN 424 HA 0.06 0.22 1.00 -0.75 4.76 5.27 2bzeA4 ASN 424 HB2 0.02 -0.02 0.10 -0.04 2.88 2.94 2bzeA4 ASN 424 HB3 0.02 0.03 0.00 -0.04 2.79 2.79 2bzeA4 ASN 424 HD21 0.01 -0.02 0.08 -0.04 7.03 7.05 2bzeA4 ASN 424 HD22 0.00 0.03 0.09 -0.04 7.74 7.82 2bzeA4 ASP 425 H 0.10 0.23 -0.64 -0.55 8.40 7.54 2bzeA4 ASP 425 HA 0.08 0.12 0.52 -0.75 4.63 4.60 2bzeA4 ASP 425 HB2 0.17 0.21 -0.03 -0.04 2.71 3.01 2bzeA4 ASP 425 HB3 0.27 -0.43 0.21 -0.04 2.70 2.71 2bzeA4 GLN 426 H 0.04 0.20 -0.02 -0.55 8.47 8.14 2bzeA4 GLN 426 HA 0.01 0.28 0.89 -0.75 4.36 4.79 2bzeA4 GLN 426 HB2 0.01 -0.03 -0.06 -0.04 2.15 2.03 2bzeA4 GLN 426 HB3 -0.00 -0.02 0.13 -0.04 2.02 2.09 2bzeA4 GLN 426 HG2 -0.02 0.03 -0.19 -0.04 2.40 2.18 2bzeA4 GLN 426 HG3 -0.01 0.04 -0.08 -0.04 2.39 2.30 2bzeA4 GLN 426 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.84 2bzeA4 GLN 426 HE22 -0.02 0.01 -0.09 -0.04 7.69 7.55 2bzeA4 ARG 427 H -0.04 0.84 0.34 -0.55 8.46 9.04 2bzeA4 ARG 427 HA -0.15 0.15 0.84 -0.75 4.34 4.42 2bzeA4 ARG 427 HB2 -0.10 0.05 -0.09 -0.04 1.90 1.72 2bzeA4 ARG 427 HB3 -0.75 -0.01 -0.01 -0.04 1.80 0.99 2bzeA4 ARG 427 HG2 -0.11 0.01 -0.04 -0.04 1.67 1.49 2bzeA4 ARG 427 HG3 0.01 -0.03 -0.54 -0.04 1.67 1.07 2bzeA4 ARG 427 HD2 0.27 -0.01 -0.17 -0.04 3.22 3.27 2bzeA4 ARG 427 HD3 0.18 -0.02 -0.11 -0.04 3.22 3.23 2bzeA4 VAL 428 H -0.38 0.19 0.14 -0.55 8.24 7.64 2bzeA4 VAL 428 HA -0.13 0.34 1.09 -0.75 4.13 4.68 2bzeA4 VAL 428 HB -0.13 -0.04 0.08 -0.04 2.12 2.00 2bzeA4 VAL 428 HG13 0.01 -0.01 -0.35 -0.04 0.97 0.59 2bzeA4 VAL 428 HG23 -0.06 0.02 -0.15 -0.04 0.95 0.71 2bzeA4 PHE 429 H 0.05 0.57 0.22 -0.55 8.34 8.63 2bzeA4 PHE 429 HA 0.11 0.16 0.99 -0.75 4.62 5.13 2bzeA4 PHE 429 HB2 0.06 -0.01 0.02 -0.04 3.15 3.17 2bzeA4 PHE 429 HB3 0.14 0.06 -0.03 -0.04 3.06 3.19 2bzeA4 PHE 429 HD2 -0.12 -0.04 -0.05 -0.04 7.28 7.04 2bzeA4 PHE 429 HE2 -0.06 0.01 -0.11 -0.04 7.38 7.18 2bzeA4 PHE 429 HZ -0.02 0.02 -0.09 -0.04 7.32 7.18 2bzeA4 ARG 430 H 0.57 0.17 0.10 -0.55 8.46 8.74 2bzeA4 ARG 430 HA 0.09 0.23 0.62 -0.75 4.34 4.53 2bzeA4 ARG 430 HB2 -0.31 -0.04 0.08 -0.04 1.90 1.59 2bzeA4 ARG 430 HB3 -0.81 -0.00 0.08 -0.04 1.80 1.03 2bzeA4 ARG 430 HG2 0.22 0.06 -0.15 -0.04 1.67 1.76 2bzeA4 ARG 430 HG3 0.28 -0.02 -0.04 -0.04 1.67 1.86 2bzeA4 ARG 430 HD2 0.11 -0.02 0.00 -0.04 3.22 3.27 2bzeA4 ARG 430 HD3 0.14 0.02 -0.00 -0.04 3.22 3.34 2bzeA4 LEU 431 H -0.15 0.43 0.27 -0.55 8.37 8.37 2bzeA4 LEU 431 HA -0.01 0.09 0.23 -0.75 4.35 3.91 2bzeA4 LEU 431 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 2bzeA4 LEU 431 HB3 0.00 0.02 0.10 -0.04 1.64 1.71 2bzeA4 LEU 431 HG 0.29 0.13 0.07 -0.04 1.64 2.09 2bzeA4 LEU 431 HD13 0.19 -0.01 -0.15 -0.04 0.93 0.91 2bzeA4 LEU 431 HD23 0.21 -0.01 -0.11 -0.04 0.89 0.94 2bzeA4 GLU 432 H -0.80 0.00 -0.56 -0.55 8.60 6.70 2bzeA4 GLU 432 HA -0.29 0.10 0.44 -0.75 4.29 3.78 2bzeA4 GLU 432 HB2 -0.39 0.12 0.09 -0.04 2.09 1.86 2bzeA4 GLU 432 HB3 -0.66 -0.04 -0.02 -0.04 1.99 1.24 2bzeA4 GLU 432 HG2 -1.11 -0.13 -0.03 -0.04 2.34 1.03 2bzeA4 GLU 432 HG3 -1.52 0.08 -0.18 -0.04 2.34 0.69 2bzeA4 PHE 433 H -0.22 0.39 -0.24 -0.55 8.34 7.72 2bzeA4 PHE 433 HA -0.09 0.12 0.40 -0.75 4.62 4.30 2bzeA4 PHE 433 HB2 -0.07 0.05 0.04 -0.04 3.15 3.13 2bzeA4 PHE 433 HB3 -0.17 0.05 0.16 -0.04 3.06 3.06 2bzeA4 PHE 433 HD2 0.04 -0.03 0.09 -0.04 7.28 7.34 2bzeA4 PHE 433 HE2 0.04 -0.01 0.03 -0.04 7.38 7.40 2bzeA4 PHE 433 HZ 0.05 0.03 0.01 -0.04 7.32 7.36 2bzeA4 VAL 434 H -0.03 0.15 -0.63 -0.55 8.24 7.18 2bzeA4 VAL 434 HA 0.02 0.04 0.62 -0.75 4.13 4.05 2bzeA4 VAL 434 HB -0.04 0.11 0.14 -0.04 2.12 2.29 2bzeA4 VAL 434 HG13 -0.01 0.06 -0.06 -0.04 0.97 0.91 2bzeA4 VAL 434 HG23 0.05 -0.01 -0.13 -0.04 0.95 0.81 2bzeA4 SER 435 H 0.01 0.64 0.39 -0.55 8.46 8.95 2bzeA4 SER 435 HA 0.03 0.12 0.57 -0.75 4.49 4.46 2bzeA4 SER 435 HB2 -0.15 0.03 0.05 -0.04 3.95 3.85 2bzeA4 SER 435 HB3 -0.09 -0.08 0.13 -0.04 3.93 3.85 2bzeA4 ASN 436 H -0.05 0.18 0.17 -0.55 8.53 8.29 2bzeA4 ASN 436 HA -0.05 0.11 0.95 -0.75 4.76 5.02 2bzeA4 ASN 436 HB2 -0.01 0.05 0.13 -0.04 2.88 3.00 2bzeA4 ASN 436 HB3 -0.01 0.01 0.23 -0.04 2.79 2.98 2bzeA4 ASN 436 HD21 0.04 0.02 0.01 -0.04 7.03 7.05 2bzeA4 ASN 436 HD22 0.09 0.09 -0.02 -0.04 7.74 7.86 2bzeA4 GLN 437 H -0.17 0.10 -0.06 -0.55 8.47 7.79 2bzeA4 GLN 437 HA -0.12 0.22 0.79 -0.75 4.36 4.49 2bzeA4 GLN 437 HB2 -0.22 0.01 0.11 -0.04 2.15 2.01 2bzeA4 GLN 437 HB3 -0.16 -0.00 -0.03 -0.04 2.02 1.79 2bzeA4 GLN 437 HG2 -0.31 -0.18 0.07 -0.04 2.40 1.94 2bzeA4 GLN 437 HG3 -0.50 0.17 -0.14 -0.04 2.39 1.87 2bzeA4 GLN 437 HE21 -0.45 0.01 -0.00 -0.04 6.97 6.48 2bzeA4 GLN 437 HE22 -0.62 0.05 -0.02 -0.04 7.69 7.05 2bzeA4 GLU 438 H -0.15 0.08 0.12 -0.55 8.60 8.11 2bzeA4 GLU 438 HA -0.18 0.22 0.58 -0.75 4.29 4.16 2bzeA4 GLU 438 HB2 -0.00 -0.01 0.16 -0.04 2.09 2.19 2bzeA4 GLU 438 HB3 -0.05 0.06 0.04 -0.04 1.99 2.00 2bzeA4 GLU 438 HG2 -0.07 -0.07 0.08 -0.04 2.34 2.24 2bzeA4 GLU 438 HG3 -0.05 0.04 -0.15 -0.04 2.34 2.15 2bzeA4 PHE 439 H 0.09 0.15 0.11 -0.55 8.34 8.14 2bzeA4 PHE 439 HA -0.04 0.13 0.69 -0.75 4.62 4.65 2bzeA4 PHE 439 HB2 -0.01 0.04 -0.02 -0.04 3.15 3.12 2bzeA4 PHE 439 HB3 0.04 -0.02 -0.01 -0.04 3.06 3.02 2bzeA4 PHE 439 HD2 -0.02 -0.04 -0.13 -0.04 7.28 7.05 2bzeA4 PHE 439 HE2 -0.01 0.08 -0.34 -0.04 7.38 7.06 2bzeA4 PHE 439 HZ -0.02 0.29 -0.29 -0.04 7.32 7.26 2bzeA4 THR 440 H 0.24 0.12 0.17 -0.55 8.28 8.26 2bzeA4 THR 440 HA 0.07 0.34 0.93 -0.75 4.39 4.97 2bzeA4 THR 440 HB 0.05 -0.01 0.17 -0.04 4.32 4.49 2bzeA4 THR 440 HG23 0.02 0.07 -0.16 -0.04 1.22 1.11 2bzeA4 GLU 441 H 0.05 0.27 0.18 -0.55 8.60 8.55 2bzeA4 GLU 441 HA 0.10 0.11 0.56 -0.75 4.29 4.30 2bzeA4 GLU 441 HB2 0.02 0.10 0.11 -0.04 2.09 2.28 2bzeA4 GLU 441 HB3 -0.01 0.05 0.16 -0.04 1.99 2.14 2bzeA4 GLU 441 HG2 0.03 -0.07 0.17 -0.04 2.34 2.42 2bzeA4 GLU 441 HG3 0.04 0.04 -0.03 -0.04 2.34 2.35 2bzeA4 SER 442 H 0.08 0.09 -0.09 -0.55 8.46 8.00 2bzeA4 SER 442 HA 0.08 0.16 0.43 -0.75 4.49 4.40 2bzeA4 SER 442 HB2 0.05 0.04 0.09 -0.04 3.95 4.09 2bzeA4 SER 442 HB3 0.07 -0.03 0.04 -0.04 3.93 3.98 2bzeA4 GLU 443 H 0.14 -0.03 -0.35 -0.55 8.60 7.82 2bzeA4 GLU 443 HA 0.15 0.18 0.45 -0.75 4.29 4.32 2bzeA4 GLU 443 HB2 0.31 -0.08 0.14 -0.04 2.09 2.42 2bzeA4 GLU 443 HB3 0.34 0.08 -0.04 -0.04 1.99 2.33 2bzeA4 GLU 443 HG2 0.13 -0.14 0.02 -0.04 2.34 2.31 2bzeA4 GLU 443 HG3 0.13 0.06 0.02 -0.04 2.34 2.51 2bzeA4 PHE 444 H 0.26 0.47 -0.14 -0.55 8.34 8.38 2bzeA4 PHE 444 HA 0.04 0.04 0.34 -0.75 4.62 4.28 2bzeA4 PHE 444 HB2 -0.01 0.00 0.06 -0.04 3.15 3.16 2bzeA4 PHE 444 HB3 0.04 0.11 0.17 -0.04 3.06 3.34 2bzeA4 PHE 444 HD2 -0.06 0.00 -0.22 -0.04 7.28 6.96 2bzeA4 PHE 444 HE2 0.01 0.03 -0.18 -0.04 7.38 7.20 2bzeA4 PHE 444 HZ 0.18 0.49 -0.37 -0.04 7.32 7.58 2bzeA4 MET 445 H 0.25 0.62 -0.13 -0.55 8.47 8.66 2bzeA4 MET 445 HA 0.10 0.04 0.42 -0.75 4.52 4.32 2bzeA4 MET 445 HB2 0.05 -0.01 0.09 -0.04 2.15 2.24 2bzeA4 MET 445 HB3 0.14 0.03 0.14 -0.04 2.03 2.30 2bzeA4 MET 445 HG2 0.10 0.04 0.25 -0.04 2.63 2.98 2bzeA4 MET 445 HG3 0.06 0.05 -0.03 -0.04 2.56 2.60 2bzeA4 MET 445 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 2bzeA4 LYS 446 H 0.10 0.36 -0.35 -0.55 8.42 7.97 2bzeA4 LYS 446 HA 0.03 0.04 0.43 -0.75 4.32 4.07 2bzeA4 LYS 446 HB2 0.12 0.13 0.18 -0.04 1.87 2.25 2bzeA4 LYS 446 HB3 0.07 -0.02 0.06 -0.04 1.79 1.87 2bzeA4 LYS 446 HG2 0.05 -0.05 0.06 -0.04 1.46 1.48 2bzeA4 LYS 446 HG3 0.08 0.41 0.20 -0.04 1.46 2.11 2bzeA4 LYS 446 HD2 0.09 0.01 0.05 -0.04 1.69 1.79 2bzeA4 LYS 446 HD3 0.05 -0.01 0.02 -0.04 1.68 1.71 2bzeA4 LYS 446 HE2 0.06 0.00 -0.02 -0.04 2.99 2.99 2bzeA4 LYS 446 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 2bzeA4 TRP 447 H 0.16 0.39 -0.24 -0.55 7.97 7.74 2bzeA4 TRP 447 HA -0.03 0.07 0.58 -0.75 4.62 4.49 2bzeA4 TRP 447 HB2 -0.12 -0.06 0.17 -0.04 3.23 3.18 2bzeA4 TRP 447 HB3 -0.40 0.16 0.22 -0.04 3.23 3.18 2bzeA4 TRP 447 HD1 0.05 0.05 0.14 -0.04 7.22 7.41 2bzeA4 TRP 447 HE1 0.15 0.01 0.03 -0.04 10.20 10.35 2bzeA4 TRP 447 HE3 -1.24 0.07 -0.01 -0.04 7.59 6.36 2bzeA4 TRP 447 HZ2 0.11 0.05 -0.01 -0.04 7.44 7.55 2bzeA4 TRP 447 HZ3 -0.69 0.02 -0.05 -0.04 7.13 6.37 2bzeA4 TRP 447 HH2 -0.23 -0.02 0.04 -0.04 7.19 6.94 2bzeA4 LYS 448 H -0.21 0.66 0.04 -0.55 8.42 8.36 2bzeA4 LYS 448 HA -0.83 0.03 0.48 -0.75 4.32 3.25 2bzeA4 LYS 448 HB2 -0.32 0.00 0.10 -0.04 1.87 1.61 2bzeA4 LYS 448 HB3 -0.16 0.05 0.24 -0.04 1.79 1.89 2bzeA4 LYS 448 HG2 -0.08 -0.02 0.01 -0.04 1.46 1.33 2bzeA4 LYS 448 HG3 -0.19 0.04 -0.23 -0.04 1.46 1.04 2bzeA4 LYS 448 HD2 -0.13 0.00 -0.05 -0.04 1.69 1.47 2bzeA4 LYS 448 HD3 -0.19 -0.06 0.06 -0.04 1.68 1.45 2bzeA4 LYS 448 HE2 -0.04 -0.00 0.02 -0.04 2.99 2.93 2bzeA4 LYS 448 HE3 -0.11 0.01 0.04 -0.04 2.99 2.90 2bzeA4 GLU 449 H -0.13 0.62 -0.18 -0.55 8.60 8.37 2bzeA4 GLU 449 HA -0.08 0.03 0.39 -0.75 4.29 3.87 2bzeA4 GLU 449 HB2 -0.04 -0.03 0.09 -0.04 2.09 2.08 2bzeA4 GLU 449 HB3 -0.10 -0.01 0.10 -0.04 1.99 1.93 2bzeA4 GLU 449 HG2 -0.03 0.14 0.25 -0.04 2.34 2.66 2bzeA4 GLU 449 HG3 -0.01 0.08 -0.02 -0.04 2.34 2.35 2bzeA4 ALA 450 H -0.13 0.29 -0.52 -0.55 8.40 7.49 2bzeA4 ALA 450 HA 0.00 0.07 0.47 -0.75 4.34 4.13 2bzeA4 ALA 450 HB3 0.04 0.07 0.00 -0.04 1.41 1.49 2bzeA4 MET 451 H -0.39 0.71 0.03 -0.55 8.47 8.28 2bzeA4 MET 451 HA -0.13 -0.07 0.50 -0.75 4.52 4.07 2bzeA4 MET 451 HB2 -0.55 0.08 0.14 -0.04 2.15 1.78 2bzeA4 MET 451 HB3 -0.29 0.15 -0.07 -0.04 2.03 1.78 2bzeA4 MET 451 HG2 -1.15 0.16 0.10 -0.04 2.63 1.70 2bzeA4 MET 451 HG3 -1.62 -0.04 -0.04 -0.04 2.56 0.81 2bzeA4 MET 451 HE3 0.12 -0.01 -0.12 -0.04 2.10 2.05 2bzeA4 PHE 452 H -0.06 0.63 -0.08 -0.55 8.34 8.28 2bzeA4 PHE 452 HA -0.12 0.06 0.33 -0.75 4.62 4.14 2bzeA4 PHE 452 HB2 -0.15 0.12 0.11 -0.04 3.15 3.18 2bzeA4 PHE 452 HB3 -0.11 0.03 0.14 -0.04 3.06 3.08 2bzeA4 PHE 452 HD2 -0.07 0.02 -0.09 -0.04 7.28 7.10 2bzeA4 PHE 452 HE2 -0.03 -0.02 -0.03 -0.04 7.38 7.26 2bzeA4 PHE 452 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 2bzeA4 SER 453 H 0.09 0.48 -0.26 -0.55 8.46 8.22 2bzeA4 SER 453 HA 0.03 0.03 0.42 -0.75 4.49 4.21 2bzeA4 SER 453 HB2 0.07 0.04 0.18 -0.04 3.95 4.21 2bzeA4 SER 453 HB3 0.03 0.06 0.16 -0.04 3.93 4.14 2bzeA4 ALA 454 H -0.03 0.28 -0.42 -0.55 8.40 7.68 2bzeA4 ALA 454 HA -0.02 0.05 0.57 -0.75 4.34 4.19 2bzeA4 ALA 454 HB3 -0.02 -0.04 0.10 -0.04 1.41 1.42 2bzeA4 GLY 455 H -0.11 0.32 -0.33 -0.55 8.43 7.76 2bzeA4 GLY 455 HA2 -0.10 0.09 0.74 -0.51 4.01 4.24 2bzeA4 GLY 455 HA3 -0.19 0.06 0.28 -0.51 4.01 3.65 2bzeA4 MET 456 H -0.08 0.41 0.04 -0.55 8.47 8.29 2bzeA4 MET 456 HA -0.04 0.11 0.74 -0.75 4.52 4.57 2bzeA4 MET 456 HB2 -0.03 -0.06 0.06 -0.04 2.15 2.08 2bzeA4 MET 456 HB3 0.01 0.05 -0.02 -0.04 2.03 2.02 2bzeA4 MET 456 HG2 -0.01 0.04 -0.19 -0.04 2.63 2.42 2bzeA4 MET 456 HG3 -0.01 -0.00 -0.21 -0.04 2.56 2.29 2bzeA4 MET 456 HE3 0.07 0.01 -0.09 -0.04 2.10 2.05 2bzeA4 GLN 457 H -0.01 0.09 0.14 -0.55 8.47 8.14 2bzeA4 GLN 457 HA -0.03 0.05 0.39 -0.75 4.36 4.01 2bzeA4 GLN 457 HB2 -0.01 0.01 0.11 -0.04 2.15 2.22 2bzeA4 GLN 457 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 2bzeA4 GLN 457 HG2 0.03 0.37 0.01 -0.04 2.40 2.78 2bzeA4 GLN 457 HG3 0.01 -0.04 0.06 -0.04 2.39 2.38 2bzeA4 GLN 457 HE21 0.05 0.14 -0.05 -0.04 6.97 7.07 2bzeA4 GLN 457 HE22 0.03 -0.09 -0.01 -0.04 7.69 7.58 2bzeA4 LEU 458 H -0.01 0.09 0.17 -0.55 8.37 8.07 2bzeA4 LEU 458 HA 0.01 0.13 0.67 -0.75 4.35 4.41 2bzeA4 LEU 458 HB2 0.03 -0.04 0.13 -0.04 1.64 1.71 2bzeA4 LEU 458 HB3 0.09 0.06 0.13 -0.04 1.64 1.88 2bzeA4 LEU 458 HG -0.08 0.02 0.05 -0.04 1.64 1.59 2bzeA4 LEU 458 HD13 -0.77 -0.00 0.04 -0.04 0.93 0.15 2bzeA4 LEU 458 HD23 -0.16 0.01 -0.00 -0.04 0.89 0.69 2bzeA4 PRO 459 HA 0.15 0.15 0.54 -0.51 4.44 4.76 2bzeA4 PRO 459 HB2 0.21 -0.01 0.05 -0.04 2.28 2.50 2bzeA4 PRO 459 HB3 0.24 0.10 0.11 -0.04 2.02 2.43 2bzeA4 PRO 459 HG2 0.34 -0.02 0.02 -0.04 2.03 2.33 2bzeA4 PRO 459 HG3 0.61 0.13 0.06 -0.04 2.03 2.80 2bzeA4 PRO 459 HD2 0.41 0.05 0.21 -0.04 3.68 4.31 2bzeA4 PRO 459 HD3 0.53 0.20 0.24 -0.04 3.65 4.59 2bzeA4 THR 460 H 0.11 0.16 0.21 -0.55 8.28 8.21 2bzeA4 THR 460 HA 0.10 0.16 0.84 -0.75 4.39 4.73 2bzeA4 THR 460 HB 0.06 -0.19 0.18 -0.04 4.32 4.33 2bzeA4 THR 460 HG23 0.06 0.12 0.04 -0.04 1.22 1.39 2bzeA4 LEU 461 H 0.08 0.22 0.00 -0.55 8.37 8.13 2bzeA4 LEU 461 HA 0.06 0.09 0.36 -0.75 4.35 4.11 2bzeA4 LEU 461 HB2 0.06 0.22 -0.14 -0.04 1.64 1.74 2bzeA4 LEU 461 HB3 0.03 0.05 0.01 -0.04 1.64 1.69 2bzeA4 LEU 461 HG 0.04 0.05 -0.06 -0.04 1.64 1.62 2bzeA4 LEU 461 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 2bzeA4 LEU 461 HD23 0.11 0.08 -0.20 -0.04 0.89 0.84 2bzeA4 ASP 462 H 0.06 -0.04 -0.24 -0.55 8.40 7.63 2bzeA4 ASP 462 HA 0.04 0.18 0.34 -0.75 4.63 4.44 2bzeA4 ASP 462 HB2 0.04 -0.05 0.13 -0.04 2.71 2.79 2bzeA4 ASP 462 HB3 0.04 -0.06 0.08 -0.04 2.70 2.73 2bzeA4 GLU 463 H 0.07 0.04 -0.31 -0.55 8.60 7.85 2bzeA4 GLU 463 HA 0.05 0.18 0.54 -0.75 4.29 4.30 2bzeA4 GLU 463 HB2 0.08 -0.06 0.14 -0.04 2.09 2.21 2bzeA4 GLU 463 HB3 0.06 0.11 0.07 -0.04 1.99 2.20 2bzeA4 GLU 463 HG2 0.05 -0.13 0.01 -0.04 2.34 2.23 2bzeA4 GLU 463 HG3 0.05 0.09 0.03 -0.04 2.34 2.47 2bzeA4 ILE 464 H 0.08 0.50 -0.06 -0.55 8.25 8.22 2bzeA4 ILE 464 HA 0.10 0.11 0.50 -0.75 4.18 4.15 2bzeA4 ILE 464 HB 0.07 0.04 0.18 -0.04 1.89 2.14 2bzeA4 ILE 464 HG12 0.13 0.18 -0.06 -0.04 1.49 1.69 2bzeA4 ILE 464 HG13 0.09 -0.12 -0.14 -0.04 1.21 1.00 2bzeA4 ILE 464 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.85 2bzeA4 ILE 464 HD13 0.16 0.03 -0.04 -0.04 0.88 0.99 2bzeA4 ASN 465 H 0.05 0.47 -0.37 -0.55 8.53 8.13 2bzeA4 ASN 465 HA 0.03 0.02 0.28 -0.75 4.76 4.34 2bzeA4 ASN 465 HB2 0.03 0.09 0.11 -0.04 2.88 3.07 2bzeA4 ASN 465 HB3 0.03 0.16 0.06 -0.04 2.79 3.00 2bzeA4 ASN 465 HD21 0.02 -0.03 0.05 -0.04 7.03 7.03 2bzeA4 ASN 465 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 2bzeA4 LYS 466 H 0.04 0.18 -0.52 -0.55 8.42 7.57 2bzeA4 LYS 466 HA 0.02 0.06 0.52 -0.75 4.32 4.17 2bzeA4 LYS 466 HB2 0.04 0.19 0.16 -0.04 1.87 2.21 2bzeA4 LYS 466 HB3 0.02 -0.02 0.06 -0.04 1.79 1.81 2bzeA4 LYS 466 HG2 0.03 0.33 0.27 -0.04 1.46 2.05 2bzeA4 LYS 466 HG3 0.03 -0.07 0.03 -0.04 1.46 1.40 2bzeA4 LYS 466 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 2bzeA4 LYS 466 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 2bzeA4 LYS 466 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 2bzeA4 LYS 466 HE3 0.02 0.09 0.03 -0.04 2.99 3.09 2bzeA4 LYS 467 H 0.05 0.46 -0.09 -0.55 8.42 8.29 2bzeA4 LYS 467 HA 0.04 0.12 0.53 -0.75 4.32 4.26 2bzeA4 LYS 467 HB2 0.08 -0.00 0.19 -0.04 1.87 2.10 2bzeA4 LYS 467 HB3 0.07 0.05 0.01 -0.04 1.79 1.88 2bzeA4 LYS 467 HG2 0.07 0.20 0.06 -0.04 1.46 1.74 2bzeA4 LYS 467 HG3 0.06 0.15 -0.10 -0.04 1.46 1.53 2bzeA4 LYS 467 HD2 0.03 -0.13 -0.12 -0.04 1.69 1.43 2bzeA4 LYS 467 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.61 2bzeA4 LYS 467 HE2 0.01 -0.04 -0.27 -0.04 2.99 2.65 2bzeA4 LYS 467 HE3 0.03 -0.08 0.02 -0.04 2.99 2.92 2bzeA4 GLU 468 H 0.06 0.68 0.01 -0.55 8.60 8.81 2bzeA4 GLU 468 HA 0.09 0.11 0.33 -0.75 4.29 4.07 2bzeA4 GLU 468 HB2 0.05 -0.01 -0.01 -0.04 2.09 2.08 2bzeA4 GLU 468 HB3 0.06 -0.00 -0.05 -0.04 1.99 1.96 2bzeA4 GLU 468 HG2 0.04 0.08 0.11 -0.04 2.34 2.54 2bzeA4 GLU 468 HG3 0.04 0.09 -0.07 -0.04 2.34 2.35 2bzeA4 LEU 469 H 0.04 0.32 -0.56 -0.55 8.37 7.62 2bzeA4 LEU 469 HA 0.03 -0.02 0.38 -0.75 4.35 3.99 2bzeA4 LEU 469 HB2 0.02 0.24 0.22 -0.04 1.64 2.08 2bzeA4 LEU 469 HB3 0.02 0.20 0.19 -0.04 1.64 2.01 2bzeA4 LEU 469 HG 0.01 -0.02 0.03 -0.04 1.64 1.61 2bzeA4 LEU 469 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.72 2bzeA4 LEU 469 HD23 0.01 -0.02 0.05 -0.04 0.89 0.89 2bzeA4 SER 470 H 0.03 0.46 -0.32 -0.55 8.46 8.07 2bzeA4 SER 470 HA -0.04 -0.01 0.31 -0.75 4.49 3.99 2bzeA4 SER 470 HB2 0.00 0.20 0.21 -0.04 3.95 4.32 2bzeA4 SER 470 HB3 -0.06 -0.11 0.10 -0.04 3.93 3.82 2bzeA4 ILE 471 H 0.07 0.56 -0.17 -0.55 8.25 8.16 2bzeA4 ILE 471 HA 0.20 0.01 0.38 -0.75 4.18 4.02 2bzeA4 ILE 471 HB 0.16 0.12 0.20 -0.04 1.89 2.34 2bzeA4 ILE 471 HG12 0.39 -0.06 -0.06 -0.04 1.49 1.71 2bzeA4 ILE 471 HG13 0.16 0.31 -0.00 -0.04 1.21 1.63 2bzeA4 ILE 471 HG23 0.36 -0.01 -0.12 -0.04 0.93 1.12 2bzeA4 ILE 471 HD13 0.16 -0.01 -0.11 -0.04 0.88 0.88 2bzeA4 LYS 472 H 0.09 0.76 -0.04 -0.55 8.42 8.68 2bzeA4 LYS 472 HA 0.13 0.01 0.33 -0.75 4.32 4.04 2bzeA4 LYS 472 HB2 0.06 -0.08 0.06 -0.04 1.87 1.86 2bzeA4 LYS 472 HB3 0.07 0.04 0.10 -0.04 1.79 1.95 2bzeA4 LYS 472 HG2 0.04 0.22 0.25 -0.04 1.46 1.93 2bzeA4 LYS 472 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.39 2bzeA4 LYS 472 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2bzeA4 LYS 472 HD3 0.03 -0.06 -0.02 -0.04 1.68 1.59 2bzeA4 LYS 472 HE2 0.05 0.00 -0.07 -0.04 2.99 2.93 2bzeA4 LYS 472 HE3 0.04 -0.03 -0.59 -0.04 2.99 2.36 2bzeA4 GLU 473 H 0.01 0.51 -0.27 -0.55 8.60 8.30 2bzeA4 GLU 473 HA -0.01 -0.03 0.40 -0.75 4.29 3.90 2bzeA4 GLU 473 HB2 -0.06 0.16 0.12 -0.04 2.09 2.27 2bzeA4 GLU 473 HB3 -0.06 -0.07 0.02 -0.04 1.99 1.84 2bzeA4 GLU 473 HG2 -0.01 0.17 0.11 -0.04 2.34 2.58 2bzeA4 GLU 473 HG3 -0.02 -0.03 -0.00 -0.04 2.34 2.24 2bzeA4 ALA 474 H -0.11 0.42 -0.33 -0.55 8.40 7.84 2bzeA4 ALA 474 HA -0.30 0.03 0.45 -0.75 4.34 3.76 2bzeA4 ALA 474 HB3 -0.94 0.05 0.12 -0.04 1.41 0.60 2bzeA4 LEU 475 H 0.20 0.59 -0.07 -0.55 8.37 8.54 2bzeA4 LEU 475 HA 0.54 0.11 0.48 -0.75 4.35 4.73 2bzeA4 LEU 475 HB2 0.25 -0.06 0.06 -0.04 1.64 1.85 2bzeA4 LEU 475 HB3 0.64 0.01 0.06 -0.04 1.64 2.31 2bzeA4 LEU 475 HG 0.24 0.17 0.13 -0.04 1.64 2.13 2bzeA4 LEU 475 HD13 0.11 -0.01 -0.21 -0.04 0.93 0.77 2bzeA4 LEU 475 HD23 0.19 -0.02 -0.08 -0.04 0.89 0.94 2bzeA4 ASN 476 H 0.08 0.43 -0.47 -0.55 8.53 8.02 2bzeA4 ASN 476 HA 0.06 0.06 0.42 -0.75 4.76 4.54 2bzeA4 ASN 476 HB2 0.05 0.01 0.06 -0.04 2.88 2.96 2bzeA4 ASN 476 HB3 0.02 0.09 0.11 -0.04 2.79 2.97 2bzeA4 ASN 476 HD21 0.01 -0.07 0.01 -0.04 7.03 6.95 2bzeA4 ASN 476 HD22 0.01 0.02 0.02 -0.04 7.74 7.75