============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 5 0.840 -19.831 37.377 100.438 -99.200 -91.000 TYR 16 0.840 -30.830 42.556 97.644 -99.200 -91.000 HIS 34 0.900 -34.297 34.089 93.293 -99.200 -91.000 PHE 36 1.000 -33.463 27.361 86.601 -99.200 -91.000 HIS 39 0.900 -35.165 39.669 88.985 -99.200 -91.000 HIS 44 0.900 -42.567 37.404 90.986 -99.200 -91.000 TYR 65 0.840 -30.067 30.311 91.289 -99.200 -91.000 HIS 68 0.900 -28.641 26.375 88.519 -99.200 -91.000 PHE 71 1.000 -29.988 14.888 95.895 -99.200 -91.000 TRP 73 1.040 -31.179 24.993 92.946 -99.200 -91.000 TRP6 73 1.020 -33.142 24.769 91.657 -99.200 -91.000 TYR 83 0.840 -25.871 35.391 107.441 -99.200 -91.000 PHE 89 1.000 -32.013 40.329 112.928 -99.200 -91.000 TYR 94 0.840 -42.579 33.156 111.466 -99.200 -91.000 HIS 98 0.900 -43.470 32.791 92.376 -99.200 -91.000 PHE 142 1.000 -36.812 13.367 80.353 -99.200 -91.000 TRP 154 1.040 -38.913 25.429 84.050 -99.200 -91.000 TRP6 154 1.020 -37.679 23.676 85.033 -99.200 -91.000 TYR 163 0.840 -34.288 20.531 87.673 -99.200 -91.000 PHE 175 1.000 -38.257 16.087 101.369 -99.200 -91.000 TYR 179 0.840 -43.343 23.234 108.454 -99.200 -91.000 HIS 187 0.900 -50.743 27.501 92.413 -99.200 -91.000 TYR 196 0.840 -56.602 26.778 92.504 -99.200 -91.000 PHE 202 1.000 -48.037 18.565 96.715 -99.200 -91.000 TYR 206 0.840 -47.655 21.217 103.586 -99.200 -91.000 HIS 219 0.900 -45.785 30.179 88.615 -99.200 -91.000 TYR 221 0.840 -48.508 35.247 93.198 -99.200 -91.000 HIS 223 0.900 -54.111 39.333 85.484 -99.200 -91.000 HIS 224 0.900 -56.750 41.513 91.187 -99.200 -91.000 PHE 235 1.000 -49.522 31.559 107.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wtmB1 SER -2 HA -0.00 -0.07 0.21 -0.75 4.49 3.88 2wtmB1 SER -2 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 2wtmB1 SER -2 HB3 -0.03 -0.01 0.03 -0.04 3.93 3.88 2wtmB1 GLY -1 H 0.07 0.65 0.34 -0.55 8.43 8.94 2wtmB1 GLY -1 HA2 0.13 -0.06 0.20 -0.51 4.01 3.77 2wtmB1 GLY -1 HA3 0.07 0.14 0.81 -0.51 4.01 4.52 2wtmB1 ALA 0 H 0.11 0.08 0.20 -0.55 8.40 8.24 2wtmB1 ALA 0 HA -0.24 0.17 0.74 -0.75 4.34 4.25 2wtmB1 ALA 0 HB3 -0.07 -0.02 0.15 -0.04 1.41 1.43 2wtmB1 MET 1 H -0.19 0.64 0.47 -0.55 8.47 8.84 2wtmB1 MET 1 HA -0.11 0.08 0.61 -0.75 4.52 4.35 2wtmB1 MET 1 HB2 -0.17 0.01 0.06 -0.04 2.15 2.01 2wtmB1 MET 1 HB3 -0.06 0.14 -0.17 -0.04 2.03 1.90 2wtmB1 MET 1 HG2 -0.04 0.06 -0.21 -0.04 2.63 2.39 2wtmB1 MET 1 HG3 -0.13 -0.09 -0.30 -0.04 2.56 2.00 2wtmB1 MET 1 HE3 -0.53 -0.01 -0.23 -0.04 2.10 1.29 2wtmB1 TYR 2 H -0.42 0.26 0.19 -0.55 8.29 7.77 2wtmB1 TYR 2 HA -0.13 0.32 0.70 -0.75 4.56 4.70 2wtmB1 TYR 2 HB2 -0.06 -0.05 -0.12 -0.04 3.06 2.79 2wtmB1 TYR 2 HB3 -0.07 -0.00 -0.13 -0.04 2.98 2.73 2wtmB1 TYR 2 HD2 -0.04 -0.01 -0.41 -0.04 7.15 6.65 2wtmB1 TYR 2 HE2 -0.01 -0.00 -0.09 -0.04 6.85 6.71 2wtmB1 ILE 3 H 0.05 0.55 0.24 -0.55 8.25 8.54 2wtmB1 ILE 3 HA -0.11 0.15 0.85 -0.75 4.18 4.31 2wtmB1 ILE 3 HB -0.09 -0.04 0.07 -0.04 1.89 1.79 2wtmB1 ILE 3 HG12 -1.02 0.07 -0.09 -0.04 1.49 0.41 2wtmB1 ILE 3 HG13 -0.44 -0.11 -0.48 -0.04 1.21 0.13 2wtmB1 ILE 3 HG23 -0.02 0.03 -0.19 -0.04 0.93 0.71 2wtmB1 ILE 3 HD13 -0.30 0.01 -0.12 -0.04 0.88 0.43 2wtmB1 ASP 4 H 0.12 0.18 0.10 -0.55 8.40 8.26 2wtmB1 ASP 4 HA 0.10 0.15 0.72 -0.75 4.63 4.85 2wtmB1 ASP 4 HB2 0.11 0.03 0.14 -0.04 2.71 2.94 2wtmB1 ASP 4 HB3 0.08 -0.05 -0.04 -0.04 2.70 2.65 2wtmB1 CYS 5 H 0.05 0.64 0.18 -0.55 8.50 8.82 2wtmB1 CYS 5 HA 0.05 0.12 0.63 -0.75 4.58 4.62 2wtmB1 CYS 5 HB2 0.05 0.10 -0.22 -0.04 2.97 2.86 2wtmB1 CYS 5 HB3 0.05 -0.06 -0.05 -0.04 2.97 2.87 2wtmB1 ASP 6 H 0.04 0.20 0.06 -0.55 8.40 8.16 2wtmB1 ASP 6 HA 0.03 0.05 0.32 -0.75 4.63 4.27 2wtmB1 ASP 6 HB2 0.04 0.12 -0.14 -0.04 2.71 2.69 2wtmB1 ASP 6 HB3 0.03 0.01 0.17 -0.04 2.70 2.88 2wtmB1 GLY 7 H 0.03 0.05 -0.28 -0.55 8.43 7.67 2wtmB1 GLY 7 HA2 0.01 -0.02 0.28 -0.51 4.01 3.77 2wtmB1 GLY 7 HA3 0.01 0.10 0.33 -0.51 4.01 3.95 2wtmB1 ILE 8 H 0.03 0.50 -0.38 -0.55 8.25 7.84 2wtmB1 ILE 8 HA -0.01 0.17 0.66 -0.75 4.18 4.24 2wtmB1 ILE 8 HB 0.03 -0.12 0.15 -0.04 1.89 1.91 2wtmB1 ILE 8 HG12 0.06 0.03 -0.03 -0.04 1.49 1.50 2wtmB1 ILE 8 HG13 0.05 0.20 0.00 -0.04 1.21 1.42 2wtmB1 ILE 8 HG23 0.03 0.02 -0.05 -0.04 0.93 0.89 2wtmB1 ILE 8 HD13 0.09 -0.04 -0.17 -0.04 0.88 0.72 2wtmB1 LYS 9 H -0.03 0.17 0.12 -0.55 8.42 8.13 2wtmB1 LYS 9 HA -0.01 0.23 0.81 -0.75 4.32 4.59 2wtmB1 LYS 9 HB2 -0.18 -0.04 0.05 -0.04 1.87 1.67 2wtmB1 LYS 9 HB3 -0.29 0.03 -0.17 -0.04 1.79 1.32 2wtmB1 LYS 9 HG2 -0.41 0.04 -0.17 -0.04 1.46 0.88 2wtmB1 LYS 9 HG3 -0.22 -0.03 -0.28 -0.04 1.46 0.88 2wtmB1 LYS 9 HD2 -0.44 -0.02 -0.08 -0.04 1.69 1.12 2wtmB1 LYS 9 HD3 -1.64 0.02 -0.11 -0.04 1.68 -0.10 2wtmB1 LYS 9 HE2 -0.23 0.00 -0.11 -0.04 2.99 2.61 2wtmB1 LYS 9 HE3 -0.31 0.01 -0.07 -0.04 2.99 2.58 2wtmB1 LEU 10 H 0.04 0.77 0.21 -0.55 8.37 8.84 2wtmB1 LEU 10 HA 0.01 0.13 0.77 -0.75 4.35 4.51 2wtmB1 LEU 10 HB2 -0.02 -0.06 0.14 -0.04 1.64 1.67 2wtmB1 LEU 10 HB3 -0.04 0.19 0.01 -0.04 1.64 1.76 2wtmB1 LEU 10 HG 0.03 -0.04 -0.21 -0.04 1.64 1.39 2wtmB1 LEU 10 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 2wtmB1 LEU 10 HD23 0.04 0.03 -0.42 -0.04 0.89 0.49 2wtmB1 ASN 11 H -0.01 0.15 0.22 -0.55 8.53 8.34 2wtmB1 ASN 11 HA -0.02 0.21 0.76 -0.75 4.76 4.95 2wtmB1 ASN 11 HB2 -0.02 -0.08 0.20 -0.04 2.88 2.94 2wtmB1 ASN 11 HB3 -0.10 0.03 0.05 -0.04 2.79 2.73 2wtmB1 ASN 11 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 2wtmB1 ASN 11 HD22 0.01 -0.04 0.06 -0.04 7.74 7.72 2wtmB1 ALA 12 H -0.16 0.70 0.47 -0.55 8.40 8.86 2wtmB1 ALA 12 HA -0.07 0.10 0.86 -0.75 4.34 4.47 2wtmB1 ALA 12 HB3 -0.09 0.01 -0.13 -0.04 1.41 1.16 2wtmB1 TYR 13 H 0.11 0.65 0.35 -0.55 8.29 8.85 2wtmB1 TYR 13 HA 0.00 0.25 0.78 -0.75 4.56 4.84 2wtmB1 TYR 13 HB2 0.00 -0.11 0.05 -0.04 3.06 2.96 2wtmB1 TYR 13 HB3 0.00 0.10 -0.20 -0.04 2.98 2.84 2wtmB1 TYR 13 HD2 0.00 -0.01 -0.20 -0.04 7.15 6.90 2wtmB1 TYR 13 HE2 0.01 -0.08 -0.08 -0.04 6.85 6.65 2wtmB1 LEU 14 H 0.11 0.68 0.24 -0.55 8.37 8.85 2wtmB1 LEU 14 HA 0.11 0.30 1.05 -0.75 4.35 5.06 2wtmB1 LEU 14 HB2 0.13 -0.04 -0.01 -0.04 1.64 1.68 2wtmB1 LEU 14 HB3 0.09 -0.01 0.13 -0.04 1.64 1.81 2wtmB1 LEU 14 HG 0.05 0.02 -0.24 -0.04 1.64 1.43 2wtmB1 LEU 14 HD13 0.26 0.05 -0.08 -0.04 0.93 1.12 2wtmB1 LEU 14 HD23 0.19 -0.01 -0.08 -0.04 0.89 0.95 2wtmB1 ASP 15 H 0.06 0.66 0.32 -0.55 8.40 8.89 2wtmB1 ASP 15 HA 0.00 0.29 0.88 -0.75 4.63 5.04 2wtmB1 ASP 15 HB2 0.00 -0.08 0.07 -0.04 2.71 2.67 2wtmB1 ASP 15 HB3 -0.02 0.08 -0.04 -0.04 2.70 2.68 2wtmB1 MET 16 H -0.05 0.31 0.09 -0.55 8.47 8.27 2wtmB1 MET 16 HA -0.13 0.12 0.79 -0.75 4.52 4.54 2wtmB1 MET 16 HB2 -0.10 0.00 0.01 -0.04 2.15 2.02 2wtmB1 MET 16 HB3 -0.18 0.08 0.07 -0.04 2.03 1.95 2wtmB1 MET 16 HG2 -0.14 0.01 -0.06 -0.04 2.63 2.40 2wtmB1 MET 16 HG3 -0.21 0.01 -0.03 -0.04 2.56 2.29 2wtmB1 MET 16 HE3 -0.90 0.01 -0.06 -0.04 2.10 1.12 2wtmB1 PRO 17 HA -0.03 0.09 0.59 -0.51 4.44 4.58 2wtmB1 PRO 17 HB2 -0.04 -0.08 -0.01 -0.04 2.28 2.11 2wtmB1 PRO 17 HB3 -0.03 0.19 0.16 -0.04 2.02 2.30 2wtmB1 PRO 17 HG2 -0.03 0.17 -0.08 -0.04 2.03 2.04 2wtmB1 PRO 17 HG3 -0.02 0.04 -0.44 -0.04 2.03 1.57 2wtmB1 PRO 17 HD2 -0.12 0.11 0.14 -0.04 3.68 3.76 2wtmB1 PRO 17 HD3 -0.07 0.12 0.08 -0.04 3.65 3.74 2wtmB1 LYS 18 H -0.03 0.17 0.11 -0.55 8.42 8.12 2wtmB1 LYS 18 HA -0.03 0.11 0.16 -0.75 4.32 3.80 2wtmB1 ASN 19 H -0.03 0.05 -0.29 -0.55 8.53 7.72 2wtmB1 ASN 19 HA -0.02 0.09 0.45 -0.75 4.76 4.52 2wtmB1 ASN 19 HB2 -0.02 0.01 0.05 -0.04 2.88 2.89 2wtmB1 ASN 19 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.71 2wtmB1 ASN 19 HD21 -0.01 0.05 -0.08 -0.04 7.03 6.95 2wtmB1 ASN 19 HD22 -0.01 -0.02 -0.10 -0.04 7.74 7.56 2wtmB1 ASN 20 H -0.05 0.56 -0.40 -0.55 8.53 8.10 2wtmB1 ASN 20 HA -0.09 0.05 0.26 -0.75 4.76 4.23 2wtmB1 ASN 20 HB2 -0.03 0.04 -0.37 -0.04 2.88 2.47 2wtmB1 ASN 20 HB3 -0.04 -0.05 0.12 -0.04 2.79 2.77 2wtmB1 ASN 20 HD21 -0.07 -0.04 -0.02 -0.04 7.03 6.86 2wtmB1 ASN 20 HD22 -0.10 0.04 -0.01 -0.04 7.74 7.62 2wtmB1 PRO 21 HA -0.01 0.03 0.42 -0.51 4.44 4.37 2wtmB1 PRO 21 HB2 0.01 0.16 -0.07 -0.04 2.28 2.34 2wtmB1 PRO 21 HB3 -0.01 -0.01 0.04 -0.04 2.02 1.99 2wtmB1 PRO 21 HG2 -0.06 0.04 -0.10 -0.04 2.03 1.88 2wtmB1 PRO 21 HG3 -0.02 0.06 0.00 -0.04 2.03 2.03 2wtmB1 PRO 21 HD2 -0.11 0.10 0.10 -0.04 3.68 3.73 2wtmB1 PRO 21 HD3 -0.05 -0.04 -0.09 -0.04 3.65 3.42 2wtmB1 GLU 22 H 0.01 0.09 0.18 -0.55 8.60 8.34 2wtmB1 GLU 22 HA 0.04 0.07 0.53 -0.75 4.29 4.17 2wtmB1 GLU 22 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 2wtmB1 GLU 22 HB3 0.03 -0.03 0.13 -0.04 1.99 2.07 2wtmB1 GLU 22 HG2 0.05 0.09 -0.27 -0.04 2.34 2.16 2wtmB1 GLU 22 HG3 0.03 -0.04 0.03 -0.04 2.34 2.32 2wtmB1 LYS 23 H 0.05 0.11 -0.10 -0.55 8.42 7.93 2wtmB1 LYS 23 HA 0.16 0.43 0.84 -0.75 4.32 4.99 2wtmB1 LYS 23 HB2 0.05 -0.12 0.06 -0.04 1.87 1.82 2wtmB1 LYS 23 HB3 0.06 0.06 -0.00 -0.04 1.79 1.86 2wtmB1 LYS 23 HG2 0.05 -0.15 -0.47 -0.04 1.46 0.85 2wtmB1 LYS 23 HG3 0.03 -0.08 -0.07 -0.04 1.46 1.30 2wtmB1 LYS 23 HD2 0.03 0.01 -0.05 -0.04 1.69 1.63 2wtmB1 LYS 23 HD3 0.07 0.20 0.14 -0.04 1.68 2.05 2wtmB1 LYS 23 HE2 0.03 -0.08 -0.05 -0.04 2.99 2.84 2wtmB1 LYS 23 HE3 0.02 -0.13 -0.03 -0.04 2.99 2.81 2wtmB1 CYS 24 H 0.23 0.75 0.29 -0.55 8.50 9.23 2wtmB1 CYS 24 HA 0.09 0.07 0.53 -0.75 4.58 4.51 2wtmB1 CYS 24 HB2 0.07 0.32 0.31 -0.04 2.97 3.63 2wtmB1 CYS 24 HB3 0.05 0.00 0.01 -0.04 2.97 3.00 2wtmB1 PRO 25 HA 0.14 0.07 0.80 -0.51 4.44 4.94 2wtmB1 PRO 25 HB2 0.20 -0.02 -0.05 -0.04 2.28 2.37 2wtmB1 PRO 25 HB3 0.33 0.01 0.15 -0.04 2.02 2.47 2wtmB1 PRO 25 HG2 0.07 0.05 0.06 -0.04 2.03 2.18 2wtmB1 PRO 25 HG3 0.12 0.04 0.12 -0.04 2.03 2.26 2wtmB1 PRO 25 HD2 0.07 0.33 0.35 -0.04 3.68 4.40 2wtmB1 PRO 25 HD3 0.07 0.11 0.29 -0.04 3.65 4.09 2wtmB1 LEU 26 H 0.20 0.69 0.40 -0.55 8.37 9.11 2wtmB1 LEU 26 HA 0.18 0.28 0.92 -0.75 4.35 4.98 2wtmB1 LEU 26 HB2 0.21 0.04 -0.22 -0.04 1.64 1.62 2wtmB1 LEU 26 HB3 0.09 0.02 0.04 -0.04 1.64 1.75 2wtmB1 LEU 26 HG 0.13 -0.06 -0.57 -0.04 1.64 1.09 2wtmB1 LEU 26 HD13 0.26 -0.00 -0.43 -0.04 0.93 0.72 2wtmB1 LEU 26 HD23 0.06 -0.00 -0.15 -0.04 0.89 0.76 2wtmB1 CYS 27 H 0.12 0.73 0.24 -0.55 8.50 9.03 2wtmB1 CYS 27 HA 0.18 0.17 0.92 -0.75 4.58 5.10 2wtmB1 CYS 27 HB2 0.06 0.03 -0.14 -0.04 2.97 2.88 2wtmB1 CYS 27 HB3 0.05 -0.02 0.00 -0.04 2.97 2.97 2wtmB1 ILE 28 H 0.09 0.68 0.29 -0.55 8.25 8.76 2wtmB1 ILE 28 HA 0.05 0.21 0.86 -0.75 4.18 4.55 2wtmB1 ILE 28 HB 0.04 -0.01 0.23 -0.04 1.89 2.11 2wtmB1 ILE 28 HG12 0.06 0.02 -0.02 -0.04 1.49 1.51 2wtmB1 ILE 28 HG13 0.07 0.00 -0.02 -0.04 1.21 1.22 2wtmB1 ILE 28 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.77 2wtmB1 ILE 28 HD13 0.04 0.01 -0.08 -0.04 0.88 0.80 2wtmB1 ILE 29 H 0.02 0.67 0.30 -0.55 8.25 8.68 2wtmB1 ILE 29 HA 0.01 0.34 1.06 -0.75 4.18 4.83 2wtmB1 ILE 29 HB 0.01 -0.08 0.07 -0.04 1.89 1.86 2wtmB1 ILE 29 HG12 0.02 0.03 -0.28 -0.04 1.49 1.21 2wtmB1 ILE 29 HG13 0.03 0.12 -0.51 -0.04 1.21 0.81 2wtmB1 ILE 29 HG23 -0.00 -0.04 -0.24 -0.04 0.93 0.61 2wtmB1 ILE 29 HD13 0.00 -0.00 -0.17 -0.04 0.88 0.67 2wtmB1 ILE 30 H -0.03 0.57 0.30 -0.55 8.25 8.53 2wtmB1 ILE 30 HA -0.18 0.29 0.92 -0.75 4.18 4.46 2wtmB1 ILE 30 HB -0.09 -0.03 0.21 -0.04 1.89 1.94 2wtmB1 ILE 30 HG12 -0.05 0.06 -0.16 -0.04 1.49 1.29 2wtmB1 ILE 30 HG13 -0.08 -0.02 -0.08 -0.04 1.21 0.99 2wtmB1 ILE 30 HG23 -0.26 0.03 -0.03 -0.04 0.93 0.63 2wtmB1 ILE 30 HD13 -0.11 0.03 -0.19 -0.04 0.88 0.57 2wtmB1 HIS 31 H -0.31 0.28 0.17 -0.55 8.41 8.00 2wtmB1 HIS 31 HA -0.05 -0.01 0.51 -0.75 4.63 4.33 2wtmB1 HIS 31 HB2 -0.12 -0.18 0.01 -0.04 3.26 2.93 2wtmB1 HIS 31 HB3 -0.12 0.06 -0.11 -0.04 3.20 2.99 2wtmB1 HIS 31 HD2 -0.07 0.02 -0.18 -0.04 6.97 6.68 2wtmB1 HIS 31 HE1 -0.10 0.12 -0.06 -0.04 7.75 7.66 2wtmB1 GLY 32 H 0.18 0.01 0.13 -0.55 8.43 8.20 2wtmB1 GLY 32 HA2 -0.08 -0.00 0.49 -0.51 4.01 3.91 2wtmB1 GLY 32 HA3 0.06 -0.10 0.45 -0.51 4.01 3.91 2wtmB1 PHE 33 H 0.03 -0.03 0.22 -0.55 8.34 8.01 2wtmB1 PHE 33 HA -0.13 0.19 0.23 -0.75 4.62 4.16 2wtmB1 PHE 33 HB2 -0.16 0.00 0.12 -0.04 3.15 3.08 2wtmB1 PHE 33 HB3 -0.24 -0.13 0.20 -0.04 3.06 2.85 2wtmB1 PHE 33 HD2 -0.10 -0.05 0.01 -0.04 7.28 7.10 2wtmB1 PHE 33 HE2 -0.21 0.03 -0.05 -0.04 7.38 7.12 2wtmB1 PHE 33 HZ 0.08 0.07 -0.08 -0.04 7.32 7.34 2wtmB1 THR 34 H -0.04 -0.09 -0.00 -0.55 8.28 7.60 2wtmB1 THR 34 HA -0.36 0.26 0.54 -0.75 4.39 4.07 2wtmB1 THR 34 HB -0.06 0.11 0.10 -0.04 4.32 4.43 2wtmB1 THR 34 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 2wtmB1 GLY 35 H 0.05 0.11 -0.66 -0.55 8.43 7.38 2wtmB1 GLY 35 HA2 -0.01 0.14 0.37 -0.51 4.01 4.00 2wtmB1 GLY 35 HA3 -0.08 -0.16 0.25 -0.51 4.01 3.50 2wtmB1 HIS 36 H -0.56 0.16 0.21 -0.55 8.41 7.67 2wtmB1 HIS 36 HA -0.92 0.24 0.59 -0.75 4.63 3.78 2wtmB1 HIS 36 HB2 -0.15 -0.04 0.09 -0.04 3.26 3.12 2wtmB1 HIS 36 HB3 -0.18 0.25 -0.05 -0.04 3.20 3.17 2wtmB1 HIS 36 HD2 -0.08 -0.05 -0.17 -0.04 6.97 6.62 2wtmB1 HIS 36 HE1 -0.06 0.03 -0.02 -0.04 7.75 7.66 2wtmB1 SER 37 H -0.02 0.28 0.09 -0.55 8.46 8.26 2wtmB1 SER 37 HA -0.01 0.04 0.26 -0.75 4.49 4.02 2wtmB1 SER 37 HB2 0.30 0.04 -0.02 -0.04 3.95 4.23 2wtmB1 SER 37 HB3 0.19 0.08 -0.03 -0.04 3.93 4.13 2wtmB1 GLU 38 H 0.08 0.03 -0.35 -0.55 8.60 7.81 2wtmB1 GLU 38 HA -0.13 0.23 0.63 -0.75 4.29 4.26 2wtmB1 GLU 38 HB2 0.21 -0.02 -0.06 -0.04 2.09 2.17 2wtmB1 GLU 38 HB3 -0.01 0.06 0.09 -0.04 1.99 2.08 2wtmB1 GLU 38 HG2 0.04 0.08 -0.03 -0.04 2.34 2.39 2wtmB1 GLU 38 HG3 -0.09 0.05 -0.15 -0.04 2.34 2.11 2wtmB1 GLU 39 H -0.45 0.30 -0.31 -0.55 8.60 7.59 2wtmB1 GLU 39 HA -0.26 0.15 0.48 -0.75 4.29 3.91 2wtmB1 GLU 39 HB2 -0.49 -0.05 0.13 -0.04 2.09 1.64 2wtmB1 GLU 39 HB3 -1.18 0.02 0.14 -0.04 1.99 0.94 2wtmB1 GLU 39 HG2 -0.57 0.18 0.11 -0.04 2.34 2.02 2wtmB1 GLU 39 HG3 -1.17 -0.26 -0.12 -0.04 2.34 0.76 2wtmB1 ARG 40 H -0.09 0.17 0.17 -0.55 8.46 8.15 2wtmB1 ARG 40 HA -0.07 0.15 0.21 -0.75 4.34 3.87 2wtmB1 ARG 40 HB2 -0.01 0.06 0.06 -0.04 1.90 1.97 2wtmB1 ARG 40 HB3 -0.02 0.07 0.14 -0.04 1.80 1.96 2wtmB1 ARG 40 HG2 0.05 -0.05 0.11 -0.04 1.67 1.73 2wtmB1 ARG 40 HG3 0.08 0.00 -0.06 -0.04 1.67 1.66 2wtmB1 ARG 40 HD2 0.00 0.04 0.00 -0.04 3.22 3.22 2wtmB1 ARG 40 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 2wtmB1 HIS 41 H 0.01 0.05 -0.12 -0.55 8.41 7.80 2wtmB1 HIS 41 HA -0.04 0.12 0.46 -0.75 4.63 4.42 2wtmB1 HIS 41 HB2 -0.07 0.01 0.00 -0.04 3.26 3.17 2wtmB1 HIS 41 HB3 -0.03 0.19 0.07 -0.04 3.20 3.38 2wtmB1 HIS 41 HD2 -1.02 0.02 -0.07 -0.04 6.97 5.86 2wtmB1 HIS 41 HE1 -0.18 0.03 0.02 -0.04 7.75 7.57 2wtmB1 ILE 42 H -0.41 0.17 -0.33 -0.55 8.25 7.13 2wtmB1 ILE 42 HA -0.10 0.12 0.62 -0.75 4.18 4.06 2wtmB1 ILE 42 HB -0.24 0.13 0.03 -0.04 1.89 1.77 2wtmB1 ILE 42 HG12 -0.47 -0.17 -0.09 -0.04 1.49 0.72 2wtmB1 ILE 42 HG13 -0.20 0.03 -0.04 -0.04 1.21 0.95 2wtmB1 ILE 42 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.69 2wtmB1 ILE 42 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.65 2wtmB1 VAL 43 H -0.15 0.56 -0.07 -0.55 8.24 8.02 2wtmB1 VAL 43 HA -0.09 0.07 0.32 -0.75 4.13 3.67 2wtmB1 VAL 43 HB -0.09 -0.01 -0.04 -0.04 2.12 1.94 2wtmB1 VAL 43 HG13 -0.07 0.00 -0.17 -0.04 0.97 0.68 2wtmB1 VAL 43 HG23 -0.14 0.03 -0.06 -0.04 0.95 0.74 2wtmB1 ALA 44 H -0.06 0.52 -0.20 -0.55 8.40 8.12 2wtmB1 ALA 44 HA -0.04 0.06 0.47 -0.75 4.34 4.08 2wtmB1 ALA 44 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.35 2wtmB1 VAL 45 H -0.04 0.25 -0.36 -0.55 8.24 7.54 2wtmB1 VAL 45 HA -0.03 0.02 0.48 -0.75 4.13 3.84 2wtmB1 VAL 45 HB -0.03 0.11 0.09 -0.04 2.12 2.25 2wtmB1 VAL 45 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.75 2wtmB1 VAL 45 HG23 -0.04 -0.00 -0.02 -0.04 0.95 0.85 2wtmB1 GLN 46 H -0.04 0.50 -0.14 -0.55 8.47 8.24 2wtmB1 GLN 46 HA -0.02 0.06 0.33 -0.75 4.36 3.98 2wtmB1 GLN 46 HB2 -0.03 -0.04 0.02 -0.04 2.15 2.05 2wtmB1 GLN 46 HB3 -0.06 0.02 0.16 -0.04 2.02 2.10 2wtmB1 GLN 46 HG2 -0.03 0.02 -0.20 -0.04 2.40 2.16 2wtmB1 GLN 46 HG3 -0.03 -0.03 -0.08 -0.04 2.39 2.21 2wtmB1 GLN 46 HE21 -0.07 -0.02 -0.10 -0.04 6.97 6.74 2wtmB1 GLN 46 HE22 -0.04 0.04 -0.20 -0.04 7.69 7.44 2wtmB1 GLU 47 H -0.04 0.71 -0.08 -0.55 8.60 8.64 2wtmB1 GLU 47 HA -0.03 0.05 0.39 -0.75 4.29 3.94 2wtmB1 GLU 47 HB2 -0.04 0.05 0.12 -0.04 2.09 2.19 2wtmB1 GLU 47 HB3 -0.03 -0.03 -0.02 -0.04 1.99 1.87 2wtmB1 GLU 47 HG2 -0.04 0.00 0.00 -0.04 2.34 2.26 2wtmB1 GLU 47 HG3 -0.05 0.08 0.05 -0.04 2.34 2.37 2wtmB1 THR 48 H -0.03 0.43 -0.30 -0.55 8.28 7.84 2wtmB1 THR 48 HA -0.02 0.00 0.39 -0.75 4.39 4.01 2wtmB1 THR 48 HB -0.03 0.10 0.16 -0.04 4.32 4.52 2wtmB1 THR 48 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 2wtmB1 LEU 49 H -0.02 0.48 -0.24 -0.55 8.37 8.03 2wtmB1 LEU 49 HA -0.03 0.00 0.33 -0.75 4.35 3.90 2wtmB1 LEU 49 HB2 -0.01 0.12 0.06 -0.04 1.64 1.76 2wtmB1 LEU 49 HB3 -0.02 0.04 -0.13 -0.04 1.64 1.49 2wtmB1 LEU 49 HG -0.02 0.11 -0.02 -0.04 1.64 1.68 2wtmB1 LEU 49 HD13 -0.00 -0.03 -0.17 -0.04 0.93 0.68 2wtmB1 LEU 49 HD23 -0.04 -0.02 -0.15 -0.04 0.89 0.64 2wtmB1 ASN 50 H -0.02 0.50 -0.11 -0.55 8.53 8.36 2wtmB1 ASN 50 HA -0.02 0.30 0.43 -0.75 4.76 4.72 2wtmB1 ASN 50 HB2 -0.02 0.03 0.10 -0.04 2.88 2.94 2wtmB1 ASN 50 HB3 -0.03 -0.10 -0.07 -0.04 2.79 2.55 2wtmB1 ASN 50 HD21 -0.00 -0.14 -0.04 -0.04 7.03 6.80 2wtmB1 ASN 50 HD22 -0.01 0.43 0.02 -0.04 7.74 8.14 2wtmB1 GLU 51 H -0.02 0.44 -0.39 -0.55 8.60 8.08 2wtmB1 GLU 51 HA -0.02 -0.04 0.38 -0.75 4.29 3.86 2wtmB1 GLU 51 HB2 -0.02 0.15 0.14 -0.04 2.09 2.33 2wtmB1 GLU 51 HB3 -0.02 -0.07 0.04 -0.04 1.99 1.90 2wtmB1 GLU 51 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.24 2wtmB1 GLU 51 HG3 -0.02 0.10 0.05 -0.04 2.34 2.43 2wtmB1 ILE 52 H -0.02 0.35 -0.32 -0.55 8.25 7.71 2wtmB1 ILE 52 HA -0.02 0.15 0.86 -0.75 4.18 4.42 2wtmB1 ILE 52 HB -0.03 -0.02 0.13 -0.04 1.89 1.93 2wtmB1 ILE 52 HG12 -0.03 0.13 0.13 -0.04 1.49 1.68 2wtmB1 ILE 52 HG13 -0.04 0.09 -0.11 -0.04 1.21 1.11 2wtmB1 ILE 52 HG23 -0.02 -0.00 -0.05 -0.04 0.93 0.82 2wtmB1 ILE 52 HD13 -0.06 -0.03 -0.08 -0.04 0.88 0.67 2wtmB1 GLY 53 H -0.02 0.34 -0.36 -0.55 8.43 7.85 2wtmB1 GLY 53 HA2 -0.01 -0.05 0.31 -0.51 4.01 3.75 2wtmB1 GLY 53 HA3 -0.01 0.10 0.56 -0.51 4.01 4.15 2wtmB1 VAL 54 H -0.01 0.48 0.02 -0.55 8.24 8.17 2wtmB1 VAL 54 HA 0.04 0.23 0.87 -0.75 4.13 4.52 2wtmB1 VAL 54 HB -0.03 -0.04 -0.03 -0.04 2.12 1.99 2wtmB1 VAL 54 HG13 0.01 0.02 -0.28 -0.04 0.97 0.67 2wtmB1 VAL 54 HG23 -0.07 -0.01 -0.20 -0.04 0.95 0.63 2wtmB1 ALA 55 H 0.09 0.55 0.18 -0.55 8.40 8.68 2wtmB1 ALA 55 HA 0.01 0.15 0.67 -0.75 4.34 4.42 2wtmB1 ALA 55 HB3 0.10 -0.00 0.07 -0.04 1.41 1.53 2wtmB1 THR 56 H 0.05 0.60 0.38 -0.55 8.28 8.76 2wtmB1 THR 56 HA 0.08 0.23 1.01 -0.75 4.39 4.96 2wtmB1 THR 56 HB 0.04 -0.09 -0.06 -0.04 4.32 4.17 2wtmB1 THR 56 HG23 0.02 0.03 -0.22 -0.04 1.22 1.00 2wtmB1 LEU 57 H 0.08 0.65 0.19 -0.55 8.37 8.74 2wtmB1 LEU 57 HA 0.10 0.35 0.93 -0.75 4.35 4.97 2wtmB1 LEU 57 HB2 0.14 0.04 -0.16 -0.04 1.64 1.62 2wtmB1 LEU 57 HB3 0.09 -0.06 0.12 -0.04 1.64 1.75 2wtmB1 LEU 57 HG 0.04 -0.07 -0.20 -0.04 1.64 1.36 2wtmB1 LEU 57 HD13 0.06 0.04 -0.17 -0.04 0.93 0.82 2wtmB1 LEU 57 HD23 0.15 0.00 -0.10 -0.04 0.89 0.91 2wtmB1 ARG 58 H 0.10 0.47 0.23 -0.55 8.46 8.71 2wtmB1 ARG 58 HA 0.04 0.21 0.88 -0.75 4.34 4.71 2wtmB1 ARG 58 HB2 0.19 -0.04 0.19 -0.04 1.90 2.20 2wtmB1 ARG 58 HB3 0.12 -0.10 0.07 -0.04 1.80 1.85 2wtmB1 ARG 58 HG2 0.02 -0.03 0.01 -0.04 1.67 1.63 2wtmB1 ARG 58 HG3 0.04 0.04 -0.03 -0.04 1.67 1.68 2wtmB1 ARG 58 HD2 -0.01 0.04 0.00 -0.04 3.22 3.21 2wtmB1 ARG 58 HD3 -0.05 -0.03 -0.09 -0.04 3.22 3.01 2wtmB1 ALA 59 H -0.03 0.57 0.40 -0.55 8.40 8.79 2wtmB1 ALA 59 HA -0.04 0.22 1.05 -0.75 4.34 4.81 2wtmB1 ALA 59 HB3 -0.07 0.03 -0.17 -0.04 1.41 1.16 2wtmB1 ASP 60 H -0.09 0.70 0.30 -0.55 8.40 8.76 2wtmB1 ASP 60 HA -0.54 -0.01 0.82 -0.75 4.63 4.14 2wtmB1 ASP 60 HB2 -0.11 -0.01 0.26 -0.04 2.71 2.80 2wtmB1 ASP 60 HB3 -0.38 0.06 0.13 -0.04 2.70 2.47 2wtmB1 MET 61 H -0.85 0.13 0.13 -0.55 8.47 7.33 2wtmB1 MET 61 HA -0.18 0.21 0.54 -0.75 4.52 4.34 2wtmB1 MET 61 HB2 -0.17 0.03 0.15 -0.04 2.15 2.11 2wtmB1 MET 61 HB3 -0.33 0.04 0.00 -0.04 2.03 1.69 2wtmB1 MET 61 HG2 -0.85 0.04 0.02 -0.04 2.63 1.80 2wtmB1 MET 61 HG3 -1.14 -0.03 -0.15 -0.04 2.56 1.21 2wtmB1 MET 61 HE3 -1.10 -0.01 -0.24 -0.04 2.10 0.71 2wtmB1 TYR 62 H -0.60 0.18 -0.28 -0.55 8.29 7.04 2wtmB1 TYR 62 HA 0.21 0.13 0.60 -0.75 4.56 4.75 2wtmB1 TYR 62 HB2 0.42 0.05 -0.04 -0.04 3.06 3.45 2wtmB1 TYR 62 HB3 0.55 -0.01 -0.15 -0.04 2.98 3.33 2wtmB1 TYR 62 HD2 -0.18 0.10 -0.28 -0.04 7.15 6.76 2wtmB1 TYR 62 HE2 -0.06 -0.04 -0.01 -0.04 6.85 6.70 2wtmB1 GLY 63 H 0.29 0.09 0.01 -0.55 8.43 8.27 2wtmB1 GLY 63 HA2 0.13 0.29 0.36 -0.51 4.01 4.28 2wtmB1 GLY 63 HA3 0.12 0.04 0.20 -0.51 4.01 3.86 2wtmB1 ASP 73 HA -0.01 -0.18 0.25 -0.75 4.63 3.94 2wtmB1 ASP 73 HB2 -0.03 0.02 0.11 -0.04 2.71 2.77 2wtmB1 ASP 73 HB3 -0.05 0.03 0.16 -0.04 2.70 2.81 2wtmB1 HIS 74 H 0.10 0.11 0.16 -0.55 8.41 8.23 2wtmB1 HIS 74 HA 0.01 0.11 0.62 -0.75 4.63 4.61 2wtmB1 HIS 74 HB2 0.01 -0.06 0.11 -0.04 3.26 3.28 2wtmB1 HIS 74 HB3 -0.02 -0.03 -0.05 -0.04 3.20 3.06 2wtmB1 HIS 74 HD2 0.25 0.01 0.10 -0.04 6.97 7.29 2wtmB1 HIS 74 HE1 -0.29 0.06 -0.04 -0.04 7.75 7.44 2wtmB1 THR 75 H -0.36 0.24 0.24 -0.55 8.28 7.85 2wtmB1 THR 75 HA -0.54 0.22 0.61 -0.75 4.39 3.93 2wtmB1 THR 75 HB -0.45 0.00 0.14 -0.04 4.32 3.97 2wtmB1 THR 75 HG23 -0.16 0.06 -0.39 -0.04 1.22 0.69 2wtmB1 LEU 76 H -0.71 0.26 0.13 -0.55 8.37 7.50 2wtmB1 LEU 76 HA -0.27 0.06 0.45 -0.75 4.35 3.85 2wtmB1 LEU 76 HB2 -0.38 0.06 0.04 -0.04 1.64 1.31 2wtmB1 LEU 76 HB3 -0.11 0.07 0.00 -0.04 1.64 1.56 2wtmB1 LEU 76 HG -0.51 -0.06 0.02 -0.04 1.64 1.06 2wtmB1 LEU 76 HD13 -0.25 0.02 0.00 -0.04 0.93 0.66 2wtmB1 LEU 76 HD23 0.14 0.00 -0.02 -0.04 0.89 0.97 2wtmB1 PHE 77 H -0.26 0.08 -0.22 -0.55 8.34 7.39 2wtmB1 PHE 77 HA -0.02 0.15 0.45 -0.75 4.62 4.44 2wtmB1 PHE 77 HB2 -0.07 -0.05 0.03 -0.04 3.15 3.02 2wtmB1 PHE 77 HB3 -0.02 0.09 -0.04 -0.04 3.06 3.04 2wtmB1 PHE 77 HD2 -0.04 -0.01 -0.08 -0.04 7.28 7.11 2wtmB1 PHE 77 HE2 -0.01 0.04 -0.05 -0.04 7.38 7.32 2wtmB1 PHE 77 HZ -0.01 0.08 -0.02 -0.04 7.32 7.33 2wtmB1 LYS 78 H -0.01 0.06 -0.18 -0.55 8.42 7.73 2wtmB1 LYS 78 HA 0.13 0.11 0.51 -0.75 4.32 4.32 2wtmB1 LYS 78 HB2 0.03 -0.04 0.21 -0.04 1.87 2.03 2wtmB1 LYS 78 HB3 0.18 0.05 0.07 -0.04 1.79 2.05 2wtmB1 LYS 78 HG2 0.07 0.05 0.03 -0.04 1.46 1.56 2wtmB1 LYS 78 HG3 0.01 -0.12 0.06 -0.04 1.46 1.37 2wtmB1 LYS 78 HD2 -0.01 0.01 0.16 -0.04 1.69 1.81 2wtmB1 LYS 78 HD3 0.06 -0.00 0.04 -0.04 1.68 1.73 2wtmB1 LYS 78 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 2wtmB1 LYS 78 HE3 -0.01 -0.08 0.02 -0.04 2.99 2.88 2wtmB1 TRP 79 H 0.09 0.35 -0.08 -0.55 7.97 7.79 2wtmB1 TRP 79 HA 0.09 0.36 0.35 -0.75 4.62 4.66 2wtmB1 TRP 79 HB2 0.04 -0.02 0.12 -0.04 3.23 3.32 2wtmB1 TRP 79 HB3 0.04 -0.03 -0.01 -0.04 3.23 3.19 2wtmB1 TRP 79 HD1 0.27 0.11 -0.10 -0.04 7.22 7.46 2wtmB1 TRP 79 HE1 0.64 0.01 -0.10 -0.04 10.20 10.71 2wtmB1 TRP 79 HE3 -0.01 0.04 -0.08 -0.04 7.59 7.51 2wtmB1 TRP 79 HZ2 -0.37 0.04 -0.08 -0.04 7.44 6.99 2wtmB1 TRP 79 HZ3 -0.04 -0.05 -0.04 -0.04 7.13 6.97 2wtmB1 TRP 79 HH2 -0.41 -0.06 -0.04 -0.04 7.19 6.64 2wtmB1 LEU 80 H 0.22 0.49 -0.19 -0.55 8.37 8.35 2wtmB1 LEU 80 HA 0.12 0.02 0.50 -0.75 4.35 4.23 2wtmB1 LEU 80 HB2 0.15 0.07 0.15 -0.04 1.64 1.96 2wtmB1 LEU 80 HB3 0.10 0.01 0.00 -0.04 1.64 1.72 2wtmB1 LEU 80 HG 0.12 0.02 0.09 -0.04 1.64 1.83 2wtmB1 LEU 80 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.86 2wtmB1 LEU 80 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 2wtmB1 THR 81 H 0.13 0.53 -0.14 -0.55 8.28 8.25 2wtmB1 THR 81 HA 0.06 0.02 0.44 -0.75 4.39 4.16 2wtmB1 THR 81 HB 0.10 0.12 0.18 -0.04 4.32 4.68 2wtmB1 THR 81 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.09 2wtmB1 ASN 82 H 0.14 0.56 -0.22 -0.55 8.53 8.47 2wtmB1 ASN 82 HA 0.07 -0.00 0.44 -0.75 4.76 4.51 2wtmB1 ASN 82 HB2 0.14 0.20 0.14 -0.04 2.88 3.31 2wtmB1 ASN 82 HB3 0.05 -0.04 -0.12 -0.04 2.79 2.63 2wtmB1 ASN 82 HD21 0.23 -0.16 -0.06 -0.04 7.03 6.99 2wtmB1 ASN 82 HD22 0.28 0.50 -0.02 -0.04 7.74 8.46 2wtmB1 ILE 83 H 0.08 0.58 -0.10 -0.55 8.25 8.26 2wtmB1 ILE 83 HA 0.01 0.02 0.39 -0.75 4.18 3.83 2wtmB1 ILE 83 HB 0.05 0.08 0.17 -0.04 1.89 2.15 2wtmB1 ILE 83 HG12 -0.05 -0.04 -0.06 -0.04 1.49 1.30 2wtmB1 ILE 83 HG13 0.00 0.13 0.06 -0.04 1.21 1.36 2wtmB1 ILE 83 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 2wtmB1 ILE 83 HD13 -0.01 -0.04 -0.15 -0.04 0.88 0.65 2wtmB1 LEU 84 H 0.06 0.64 -0.14 -0.55 8.37 8.38 2wtmB1 LEU 84 HA 0.04 0.02 0.38 -0.75 4.35 4.04 2wtmB1 LEU 84 HB2 0.04 0.15 0.14 -0.04 1.64 1.94 2wtmB1 LEU 84 HB3 0.04 -0.03 0.05 -0.04 1.64 1.65 2wtmB1 LEU 84 HG 0.05 0.14 -0.01 -0.04 1.64 1.78 2wtmB1 LEU 84 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.88 2wtmB1 LEU 84 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.82 2wtmB1 ALA 85 H 0.05 0.39 -0.34 -0.55 8.40 7.95 2wtmB1 ALA 85 HA 0.05 0.00 0.36 -0.75 4.34 4.00 2wtmB1 ALA 85 HB3 0.05 0.05 0.05 -0.04 1.41 1.51 2wtmB1 VAL 86 H 0.03 0.43 -0.24 -0.55 8.24 7.92 2wtmB1 VAL 86 HA 0.04 0.01 0.45 -0.75 4.13 3.89 2wtmB1 VAL 86 HB 0.01 0.13 0.11 -0.04 2.12 2.33 2wtmB1 VAL 86 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.76 2wtmB1 VAL 86 HG23 -0.03 0.05 -0.09 -0.04 0.95 0.83 2wtmB1 VAL 87 H 0.04 0.63 -0.09 -0.55 8.24 8.27 2wtmB1 VAL 87 HA 0.04 0.02 0.43 -0.75 4.13 3.87 2wtmB1 VAL 87 HB 0.03 0.08 0.14 -0.04 2.12 2.33 2wtmB1 VAL 87 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.83 2wtmB1 VAL 87 HG23 0.03 0.04 -0.05 -0.04 0.95 0.92 2wtmB1 ASP 88 H 0.05 0.59 -0.14 -0.55 8.40 8.36 2wtmB1 ASP 88 HA 0.01 0.02 0.25 -0.75 4.63 4.16 2wtmB1 ASP 88 HB2 0.05 0.06 0.13 -0.04 2.71 2.92 2wtmB1 ASP 88 HB3 0.03 -0.04 0.00 -0.04 2.70 2.65 2wtmB1 TYR 89 H 0.17 0.48 -0.27 -0.55 8.29 8.12 2wtmB1 TYR 89 HA -0.01 0.00 0.52 -0.75 4.56 4.32 2wtmB1 TYR 89 HB2 0.00 -0.00 0.12 -0.04 3.06 3.14 2wtmB1 TYR 89 HB3 0.00 0.15 0.16 -0.04 2.98 3.25 2wtmB1 TYR 89 HD2 -0.00 0.02 -0.12 -0.04 7.15 7.00 2wtmB1 TYR 89 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.71 2wtmB1 ALA 90 H 0.15 0.61 -0.11 -0.55 8.40 8.51 2wtmB1 ALA 90 HA -0.04 -0.04 0.39 -0.75 4.34 3.90 2wtmB1 ALA 90 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 2wtmB1 LYS 91 H -0.04 0.41 -0.30 -0.55 8.42 7.94 2wtmB1 LYS 91 HA -0.08 0.08 0.22 -0.75 4.32 3.78 2wtmB1 LYS 91 HB2 -0.04 0.08 0.07 -0.04 1.87 1.94 2wtmB1 LYS 91 HB3 -0.05 -0.05 0.03 -0.04 1.79 1.69 2wtmB1 LYS 91 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.39 2wtmB1 LYS 91 HG3 -0.02 0.12 -0.03 -0.04 1.46 1.49 2wtmB1 LYS 91 HD2 -0.01 -0.06 -0.10 -0.04 1.69 1.49 2wtmB1 LYS 91 HD3 -0.01 -0.05 -0.11 -0.04 1.68 1.47 2wtmB1 LYS 91 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.93 2wtmB1 LYS 91 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 2wtmB1 LYS 92 H -0.18 0.35 -0.57 -0.55 8.42 7.48 2wtmB1 LYS 92 HA -0.12 0.10 0.56 -0.75 4.32 4.10 2wtmB1 LYS 92 HB2 -0.25 0.17 0.12 -0.04 1.87 1.86 2wtmB1 LYS 92 HB3 -0.15 -0.12 0.10 -0.04 1.79 1.57 2wtmB1 LYS 92 HG2 -0.08 -0.03 -0.04 -0.04 1.46 1.28 2wtmB1 LYS 92 HG3 -0.08 0.18 -0.00 -0.04 1.46 1.51 2wtmB1 LYS 92 HD2 -0.07 -0.01 0.02 -0.04 1.69 1.58 2wtmB1 LYS 92 HD3 -0.06 -0.07 0.02 -0.04 1.68 1.53 2wtmB1 LYS 92 HE2 -0.01 -0.08 -0.01 -0.04 2.99 2.84 2wtmB1 LYS 92 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.89 2wtmB1 LEU 93 H -0.26 0.42 -0.26 -0.55 8.37 7.72 2wtmB1 LEU 93 HA -0.22 -0.04 0.49 -0.75 4.35 3.83 2wtmB1 LEU 93 HB2 -0.50 0.17 0.14 -0.04 1.64 1.41 2wtmB1 LEU 93 HB3 -0.59 -0.13 0.01 -0.04 1.64 0.89 2wtmB1 LEU 93 HG -0.40 0.17 0.01 -0.04 1.64 1.38 2wtmB1 LEU 93 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 2wtmB1 LEU 93 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.69 2wtmB1 ASP 94 H -0.09 0.07 0.22 -0.55 8.40 8.05 2wtmB1 ASP 94 HA -0.10 0.16 0.29 -0.75 4.63 4.23 2wtmB1 ASP 94 HB2 0.01 -0.08 0.18 -0.04 2.71 2.78 2wtmB1 ASP 94 HB3 0.00 0.03 0.03 -0.04 2.70 2.72 2wtmB1 PHE 95 H -0.07 -0.04 -0.16 -0.55 8.34 7.52 2wtmB1 PHE 95 HA -0.01 0.28 0.59 -0.75 4.62 4.73 2wtmB1 PHE 95 HB2 0.00 0.02 -0.14 -0.04 3.15 3.00 2wtmB1 PHE 95 HB3 -0.00 -0.06 0.05 -0.04 3.06 3.01 2wtmB1 PHE 95 HD2 0.00 -0.04 -0.19 -0.04 7.28 7.01 2wtmB1 PHE 95 HE2 0.02 -0.02 -0.16 -0.04 7.38 7.18 2wtmB1 PHE 95 HZ 0.04 -0.06 -0.15 -0.04 7.32 7.11 2wtmB1 VAL 96 H -0.56 0.31 -0.50 -0.55 8.24 6.94 2wtmB1 VAL 96 HA -0.14 0.17 0.21 -0.75 4.13 3.62 2wtmB1 VAL 96 HB -0.30 0.19 0.03 -0.04 2.12 2.00 2wtmB1 VAL 96 HG13 -0.09 0.01 -0.38 -0.04 0.97 0.46 2wtmB1 VAL 96 HG23 -0.75 -0.05 -0.08 -0.04 0.95 0.03 2wtmB1 THR 97 H 0.04 0.32 0.11 -0.55 8.28 8.19 2wtmB1 THR 97 HA -0.02 0.18 0.89 -0.75 4.39 4.70 2wtmB1 THR 97 HB 0.02 0.00 0.09 -0.04 4.32 4.39 2wtmB1 THR 97 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 2wtmB1 ASP 98 H 0.04 0.06 0.17 -0.55 8.40 8.12 2wtmB1 ASP 98 HA -0.08 0.22 0.74 -0.75 4.63 4.75 2wtmB1 ASP 98 HB2 0.03 -0.07 0.08 -0.04 2.71 2.71 2wtmB1 ASP 98 HB3 -0.31 0.04 0.03 -0.04 2.70 2.42 2wtmB1 ILE 99 H -0.16 0.32 0.28 -0.55 8.25 8.14 2wtmB1 ILE 99 HA 0.03 0.30 1.05 -0.75 4.18 4.81 2wtmB1 ILE 99 HB -0.05 0.09 0.10 -0.04 1.89 1.99 2wtmB1 ILE 99 HG12 -0.02 0.00 -0.15 -0.04 1.49 1.28 2wtmB1 ILE 99 HG13 -0.05 0.02 -0.25 -0.04 1.21 0.88 2wtmB1 ILE 99 HG23 0.02 -0.03 -0.08 -0.04 0.93 0.80 2wtmB1 ILE 99 HD13 -0.04 0.01 -0.16 -0.04 0.88 0.65 2wtmB1 TYR 100 H 0.18 0.59 0.51 -0.55 8.29 9.02 2wtmB1 TYR 100 HA 0.06 0.09 0.88 -0.75 4.56 4.84 2wtmB1 TYR 100 HB2 0.05 -0.04 0.02 -0.04 3.06 3.04 2wtmB1 TYR 100 HB3 0.06 0.02 0.04 -0.04 2.98 3.07 2wtmB1 TYR 100 HD2 0.05 0.05 -0.14 -0.04 7.15 7.07 2wtmB1 TYR 100 HE2 -0.02 0.03 -0.16 -0.04 6.85 6.66 2wtmB1 MET 101 H 0.16 0.57 0.36 -0.55 8.47 9.02 2wtmB1 MET 101 HA 0.06 0.24 1.04 -0.75 4.52 5.10 2wtmB1 MET 101 HB2 -0.02 0.04 0.09 -0.04 2.15 2.22 2wtmB1 MET 101 HB3 -0.02 -0.08 -0.07 -0.04 2.03 1.82 2wtmB1 MET 101 HG2 0.02 0.03 0.01 -0.04 2.63 2.64 2wtmB1 MET 101 HG3 0.01 0.05 -0.22 -0.04 2.56 2.36 2wtmB1 MET 101 HE3 0.01 0.01 -0.16 -0.04 2.10 1.91 2wtmB1 ALA 102 H 0.03 0.84 0.39 -0.55 8.40 9.12 2wtmB1 ALA 102 HA 0.01 0.16 0.75 -0.75 4.34 4.51 2wtmB1 ALA 102 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 2wtmB1 GLY 103 H 0.00 0.53 0.34 -0.55 8.43 8.76 2wtmB1 GLY 103 HA2 0.00 0.08 0.44 -0.51 4.01 4.02 2wtmB1 GLY 103 HA3 -0.03 0.16 0.14 -0.51 4.01 3.77 2wtmB1 HIS 104 H 0.08 0.48 0.16 -0.55 8.41 8.58 2wtmB1 HIS 104 HA -0.01 0.48 1.01 -0.75 4.63 5.36 2wtmB1 HIS 104 HB2 0.05 0.08 -0.05 -0.04 3.26 3.31 2wtmB1 HIS 104 HB3 0.02 -0.16 0.12 -0.04 3.20 3.14 2wtmB1 HIS 104 HD2 0.07 0.00 -0.08 -0.04 6.97 6.92 2wtmB1 HIS 104 HE1 -0.59 -0.12 -0.10 -0.04 7.75 6.90 2wtmB1 SER 105 H -0.46 0.83 0.17 -0.55 8.46 8.46 2wtmB1 SER 105 HA -0.17 0.36 0.53 -0.75 4.49 4.45 2wtmB1 SER 105 HB2 -0.65 0.10 0.01 -0.04 3.95 3.37 2wtmB1 SER 105 HB3 -0.07 -0.14 0.15 -0.04 3.93 3.83 2wtmB1 GLN 106 H -0.09 0.07 0.34 -0.55 8.47 8.25 2wtmB1 GLN 106 HA -0.04 0.10 0.61 -0.75 4.36 4.27 2wtmB1 GLN 106 HB2 -0.10 -0.19 0.26 -0.04 2.15 2.08 2wtmB1 GLN 106 HB3 0.09 0.13 0.15 -0.04 2.02 2.35 2wtmB1 GLN 106 HG2 -0.15 0.08 0.12 -0.04 2.40 2.40 2wtmB1 GLN 106 HG3 -0.32 -0.08 0.17 -0.04 2.39 2.12 2wtmB1 GLN 106 HE21 -2.23 0.08 0.04 -0.04 6.97 4.82 2wtmB1 GLN 106 HE22 -1.42 -0.07 0.09 -0.04 7.69 6.25 2wtmB1 GLY 107 H -0.09 0.26 -0.12 -0.55 8.43 7.94 2wtmB1 GLY 107 HA2 -0.16 0.10 0.42 -0.51 4.01 3.86 2wtmB1 GLY 107 HA3 -0.11 0.30 -0.06 -0.51 4.01 3.63 2wtmB1 GLY 108 H -0.07 0.05 -1.23 -0.55 8.43 6.63 2wtmB1 GLY 108 HA2 -0.04 0.16 0.34 -0.51 4.01 3.97 2wtmB1 GLY 108 HA3 -0.05 0.01 -0.02 -0.51 4.01 3.44 2wtmB1 LEU 109 H -0.05 0.35 -0.14 -0.55 8.37 7.99 2wtmB1 LEU 109 HA -0.09 0.08 0.38 -0.75 4.35 3.97 2wtmB1 LEU 109 HB2 -0.04 -0.10 -0.31 -0.04 1.64 1.16 2wtmB1 LEU 109 HB3 -0.01 0.04 0.09 -0.04 1.64 1.72 2wtmB1 LEU 109 HG -0.05 0.04 -0.32 -0.04 1.64 1.26 2wtmB1 LEU 109 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.73 2wtmB1 LEU 109 HD23 0.00 0.03 0.00 -0.04 0.89 0.88 2wtmB1 SER 110 H -0.02 0.42 -0.36 -0.55 8.46 7.95 2wtmB1 SER 110 HA -0.01 0.01 0.18 -0.75 4.49 3.91 2wtmB1 SER 110 HB2 -0.04 0.07 0.11 -0.04 3.95 4.05 2wtmB1 SER 110 HB3 0.05 0.01 -0.04 -0.04 3.93 3.92 2wtmB1 VAL 111 H -0.05 0.43 -0.37 -0.55 8.24 7.71 2wtmB1 VAL 111 HA -0.04 0.06 0.44 -0.75 4.13 3.84 2wtmB1 VAL 111 HB -0.05 0.01 -0.11 -0.04 2.12 1.93 2wtmB1 VAL 111 HG13 -0.04 0.07 -0.14 -0.04 0.97 0.81 2wtmB1 VAL 111 HG23 -0.05 0.00 -0.18 -0.04 0.95 0.68 2wtmB1 MET 112 H -0.07 0.42 -0.30 -0.55 8.47 7.97 2wtmB1 MET 112 HA -0.04 0.09 0.40 -0.75 4.52 4.21 2wtmB1 MET 112 HB2 -0.11 0.06 0.10 -0.04 2.15 2.16 2wtmB1 MET 112 HB3 -0.03 -0.00 -0.08 -0.04 2.03 1.87 2wtmB1 MET 112 HG2 0.08 0.06 -0.04 -0.04 2.63 2.68 2wtmB1 MET 112 HG3 -0.04 0.09 0.00 -0.04 2.56 2.57 2wtmB1 MET 112 HE3 -0.43 0.01 -0.08 -0.04 2.10 1.56 2wtmB1 LEU 113 H -0.13 0.44 -0.27 -0.55 8.37 7.87 2wtmB1 LEU 113 HA -0.21 0.06 0.44 -0.75 4.35 3.88 2wtmB1 LEU 113 HB2 -0.19 0.08 0.07 -0.04 1.64 1.56 2wtmB1 LEU 113 HB3 -0.64 -0.03 -0.03 -0.04 1.64 0.90 2wtmB1 LEU 113 HG -0.29 0.20 -0.03 -0.04 1.64 1.48 2wtmB1 LEU 113 HD13 -0.27 -0.03 -0.09 -0.04 0.93 0.50 2wtmB1 LEU 113 HD23 -1.02 -0.01 -0.10 -0.04 0.89 -0.29 2wtmB1 ALA 114 H -0.02 0.61 -0.01 -0.55 8.40 8.43 2wtmB1 ALA 114 HA 0.08 0.00 0.27 -0.75 4.34 3.94 2wtmB1 ALA 114 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.38 2wtmB1 ALA 115 H -0.04 0.63 -0.32 -0.55 8.40 8.12 2wtmB1 ALA 115 HA -0.03 0.02 0.28 -0.75 4.34 3.86 2wtmB1 ALA 115 HB3 -0.43 0.02 -0.01 -0.04 1.41 0.95 2wtmB1 ALA 116 H 0.12 0.32 -0.37 -0.55 8.40 7.92 2wtmB1 ALA 116 HA 0.29 0.09 0.25 -0.75 4.34 4.22 2wtmB1 ALA 116 HB3 0.27 0.06 0.09 -0.04 1.41 1.79 2wtmB1 MET 117 H 0.18 0.34 -0.22 -0.55 8.47 8.22 2wtmB1 MET 117 HA 0.08 0.02 0.45 -0.75 4.52 4.31 2wtmB1 MET 117 HB2 0.11 0.11 0.11 -0.04 2.15 2.45 2wtmB1 MET 117 HB3 0.08 -0.06 0.03 -0.04 2.03 2.04 2wtmB1 MET 117 HG2 0.14 -0.04 0.00 -0.04 2.63 2.70 2wtmB1 MET 117 HG3 0.32 0.11 0.03 -0.04 2.56 2.98 2wtmB1 MET 117 HE3 0.09 -0.01 -0.05 -0.04 2.10 2.09 2wtmB1 GLU 118 H 0.10 0.38 -0.55 -0.55 8.60 7.98 2wtmB1 GLU 118 HA 0.05 0.09 0.73 -0.75 4.29 4.41 2wtmB1 GLU 118 HB2 0.05 0.08 0.06 -0.04 2.09 2.23 2wtmB1 GLU 118 HB3 0.04 -0.10 0.15 -0.04 1.99 2.05 2wtmB1 GLU 118 HG2 0.05 -0.04 -0.26 -0.04 2.34 2.05 2wtmB1 GLU 118 HG3 0.04 -0.06 -0.10 -0.04 2.34 2.17 2wtmB1 ARG 119 H 0.10 0.32 -0.33 -0.55 8.46 8.00 2wtmB1 ARG 119 HA 0.30 0.15 0.21 -0.75 4.34 4.24 2wtmB1 ARG 119 HB2 0.08 -0.06 0.17 -0.04 1.90 2.05 2wtmB1 ARG 119 HB3 0.21 0.10 0.23 -0.04 1.80 2.29 2wtmB1 ARG 119 HG2 0.06 -0.08 0.09 -0.04 1.67 1.70 2wtmB1 ARG 119 HG3 0.03 -0.07 -0.06 -0.04 1.67 1.53 2wtmB1 ARG 119 HD2 0.04 0.09 0.14 -0.04 3.22 3.45 2wtmB1 ARG 119 HD3 0.08 0.11 0.14 -0.04 3.22 3.50 2wtmB1 ASP 120 H 0.04 0.04 -0.23 -0.55 8.40 7.71 2wtmB1 ASP 120 HA 0.00 0.14 0.61 -0.75 4.63 4.63 2wtmB1 ASP 120 HB2 -0.00 0.02 0.06 -0.04 2.71 2.74 2wtmB1 ASP 120 HB3 0.00 -0.02 0.07 -0.04 2.70 2.71 2wtmB1 ILE 121 H 0.04 0.33 -0.20 -0.55 8.25 7.87 2wtmB1 ILE 121 HA -0.02 0.12 0.60 -0.75 4.18 4.13 2wtmB1 ILE 121 HB 0.02 0.10 0.06 -0.04 1.89 2.03 2wtmB1 ILE 121 HG12 0.02 -0.11 -0.05 -0.04 1.49 1.31 2wtmB1 ILE 121 HG13 0.01 -0.03 -0.03 -0.04 1.21 1.12 2wtmB1 ILE 121 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.76 2wtmB1 ILE 121 HD13 -0.01 0.02 -0.17 -0.04 0.88 0.68 2wtmB1 ILE 122 H 0.08 0.41 0.04 -0.55 8.25 8.23 2wtmB1 ILE 122 HA -0.03 0.21 0.70 -0.75 4.18 4.31 2wtmB1 ILE 122 HB 0.16 0.05 0.07 -0.04 1.89 2.13 2wtmB1 ILE 122 HG12 0.04 0.12 0.02 -0.04 1.49 1.64 2wtmB1 ILE 122 HG13 0.01 -0.12 -0.10 -0.04 1.21 0.97 2wtmB1 ILE 122 HG23 0.03 -0.06 -0.16 -0.04 0.93 0.70 2wtmB1 ILE 122 HD13 0.01 0.00 -0.24 -0.04 0.88 0.60 2wtmB1 LYS 123 H -0.25 0.69 0.44 -0.55 8.42 8.74 2wtmB1 LYS 123 HA -0.06 0.12 0.43 -0.75 4.32 4.05 2wtmB1 LYS 123 HB2 -0.31 0.02 0.11 -0.04 1.87 1.65 2wtmB1 LYS 123 HB3 -0.94 -0.05 0.05 -0.04 1.79 0.81 2wtmB1 LYS 123 HG2 -0.08 -0.03 -0.15 -0.04 1.46 1.16 2wtmB1 LYS 123 HG3 -0.09 -0.01 0.08 -0.04 1.46 1.40 2wtmB1 LYS 123 HD2 -0.13 -0.02 0.01 -0.04 1.69 1.51 2wtmB1 LYS 123 HD3 -0.25 -0.07 -0.05 -0.04 1.68 1.27 2wtmB1 LYS 123 HE2 -0.02 -0.09 0.02 -0.04 2.99 2.86 2wtmB1 LYS 123 HE3 0.01 0.03 0.00 -0.04 2.99 3.00 2wtmB1 ALA 124 H 0.06 0.15 0.14 -0.55 8.40 8.21 2wtmB1 ALA 124 HA 0.34 0.30 0.35 -0.75 4.34 4.58 2wtmB1 ALA 124 HB3 0.41 0.00 0.01 -0.04 1.41 1.79 2wtmB1 LEU 125 H 0.29 0.62 0.33 -0.55 8.37 9.07 2wtmB1 LEU 125 HA 0.03 0.21 0.85 -0.75 4.35 4.69 2wtmB1 LEU 125 HB2 -0.41 0.04 -0.20 -0.04 1.64 1.03 2wtmB1 LEU 125 HB3 -0.11 0.09 0.04 -0.04 1.64 1.61 2wtmB1 LEU 125 HG -0.15 -0.08 -0.35 -0.04 1.64 1.02 2wtmB1 LEU 125 HD13 -0.14 -0.01 -0.26 -0.04 0.93 0.48 2wtmB1 LEU 125 HD23 -0.36 -0.01 -0.13 -0.04 0.89 0.36 2wtmB1 ILE 126 H 0.00 0.55 0.30 -0.55 8.25 8.54 2wtmB1 ILE 126 HA -0.13 0.36 1.11 -0.75 4.18 4.78 2wtmB1 ILE 126 HB 0.01 -0.10 0.26 -0.04 1.89 2.02 2wtmB1 ILE 126 HG12 -0.10 0.07 -0.19 -0.04 1.49 1.23 2wtmB1 ILE 126 HG13 0.15 0.04 -0.31 -0.04 1.21 1.05 2wtmB1 ILE 126 HG23 -0.07 -0.02 -0.09 -0.04 0.93 0.71 2wtmB1 ILE 126 HD13 0.12 -0.01 -0.10 -0.04 0.88 0.85 2wtmB1 PRO 127 HA -0.02 0.07 0.86 -0.51 4.44 4.85 2wtmB1 PRO 127 HB2 0.02 -0.07 0.07 -0.04 2.28 2.25 2wtmB1 PRO 127 HB3 -0.02 0.01 0.00 -0.04 2.02 1.98 2wtmB1 PRO 127 HG2 -0.02 0.05 -0.06 -0.04 2.03 1.97 2wtmB1 PRO 127 HG3 -0.06 0.06 -0.12 -0.04 2.03 1.87 2wtmB1 PRO 127 HD2 -0.09 0.19 -0.02 -0.04 3.68 3.72 2wtmB1 PRO 127 HD3 -0.11 0.21 -0.37 -0.04 3.65 3.33 2wtmB1 LEU 128 H 0.02 0.80 0.42 -0.55 8.37 9.07 2wtmB1 LEU 128 HA 0.09 0.13 0.89 -0.75 4.35 4.70 2wtmB1 LEU 128 HB2 0.24 -0.12 0.11 -0.04 1.64 1.82 2wtmB1 LEU 128 HB3 0.37 -0.04 0.03 -0.04 1.64 1.96 2wtmB1 LEU 128 HG 0.04 0.16 -0.11 -0.04 1.64 1.69 2wtmB1 LEU 128 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.81 2wtmB1 LEU 128 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 2wtmB1 SER 129 H 0.04 0.92 0.43 -0.55 8.46 9.30 2wtmB1 SER 129 HA -0.42 0.09 0.42 -0.75 4.49 3.83 2wtmB1 SER 129 HB2 -0.59 -0.01 0.16 -0.04 3.95 3.48 2wtmB1 SER 129 HB3 -0.45 -0.08 0.25 -0.04 3.93 3.60 2wtmB1 PRO 130 HA -0.06 0.01 0.28 -0.51 4.44 4.16 2wtmB1 PRO 130 HB2 -0.03 0.01 -0.31 -0.04 2.28 1.92 2wtmB1 PRO 130 HB3 -0.02 0.06 -0.26 -0.04 2.02 1.75 2wtmB1 PRO 130 HG2 0.13 -0.04 -0.03 -0.04 2.03 2.04 2wtmB1 PRO 130 HG3 0.07 0.19 -0.09 -0.04 2.03 2.16 2wtmB1 PRO 130 HD2 0.20 0.09 0.05 -0.04 3.68 3.98 2wtmB1 PRO 130 HD3 0.05 0.19 -0.43 -0.04 3.65 3.41 2wtmB1 ALA 131 H -0.03 0.43 0.08 -0.55 8.40 8.33 2wtmB1 ALA 131 HA 0.07 0.16 0.54 -0.75 4.34 4.36 2wtmB1 ALA 131 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.40 2wtmB1 ALA 132 H 0.09 0.52 -0.16 -0.55 8.40 8.30 2wtmB1 ALA 132 HA -0.04 0.08 0.11 -0.75 4.34 3.73 2wtmB1 ALA 132 HB3 -0.18 0.04 -0.05 -0.04 1.41 1.17 2wtmB1 MET 133 H 0.13 0.05 -0.29 -0.55 8.47 7.81 2wtmB1 MET 133 HA 0.16 0.20 0.78 -0.75 4.52 4.91 2wtmB1 MET 133 HB2 0.11 -0.01 0.03 -0.04 2.15 2.25 2wtmB1 MET 133 HB3 0.09 0.03 0.12 -0.04 2.03 2.23 2wtmB1 MET 133 HG2 0.17 -0.07 -0.02 -0.04 2.63 2.67 2wtmB1 MET 133 HG3 0.08 0.03 0.02 -0.04 2.56 2.64 2wtmB1 MET 133 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 2wtmB1 ILE 134 H 0.09 0.30 -0.22 -0.55 8.25 7.87 2wtmB1 ILE 134 HA 0.17 0.01 0.27 -0.75 4.18 3.88 2wtmB1 ILE 134 HB 0.09 0.10 0.17 -0.04 1.89 2.20 2wtmB1 ILE 134 HG12 0.40 -0.01 0.06 -0.04 1.49 1.89 2wtmB1 ILE 134 HG13 0.16 -0.07 0.06 -0.04 1.21 1.32 2wtmB1 ILE 134 HG23 0.24 0.01 -0.10 -0.04 0.93 1.04 2wtmB1 ILE 134 HD13 0.03 0.00 0.09 -0.04 0.88 0.96 2wtmB1 PRO 135 HA 0.01 0.07 0.38 -0.51 4.44 4.39 2wtmB1 PRO 135 HB2 0.03 -0.07 0.13 -0.04 2.28 2.33 2wtmB1 PRO 135 HB3 -0.01 0.40 0.21 -0.04 2.02 2.58 2wtmB1 PRO 135 HG2 -0.05 -0.00 0.05 -0.04 2.03 1.99 2wtmB1 PRO 135 HG3 -0.07 -0.02 0.09 -0.04 2.03 1.99 2wtmB1 PRO 135 HD2 0.04 0.24 -0.09 -0.04 3.68 3.83 2wtmB1 PRO 135 HD3 0.02 -0.02 0.08 -0.04 3.65 3.69 2wtmB1 GLU 136 H 0.07 0.12 -0.17 -0.55 8.60 8.06 2wtmB1 GLU 136 HA 0.04 0.13 0.46 -0.75 4.29 4.16 2wtmB1 GLU 136 HB2 0.06 -0.02 0.12 -0.04 2.09 2.21 2wtmB1 GLU 136 HB3 0.06 0.01 0.15 -0.04 1.99 2.18 2wtmB1 GLU 136 HG2 0.02 0.02 -0.21 -0.04 2.34 2.12 2wtmB1 GLU 136 HG3 0.02 0.03 0.04 -0.04 2.34 2.40 2wtmB1 ILE 137 H 0.07 0.53 -0.05 -0.55 8.25 8.25 2wtmB1 ILE 137 HA 0.01 0.02 0.46 -0.75 4.18 3.91 2wtmB1 ILE 137 HB 0.10 0.04 0.09 -0.04 1.89 2.08 2wtmB1 ILE 137 HG12 0.03 0.00 0.00 -0.04 1.49 1.49 2wtmB1 ILE 137 HG13 0.06 0.05 0.06 -0.04 1.21 1.34 2wtmB1 ILE 137 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 2wtmB1 ILE 137 HD13 0.09 -0.05 -0.10 -0.04 0.88 0.78 2wtmB1 ALA 138 H 0.08 0.57 -0.12 -0.55 8.40 8.38 2wtmB1 ALA 138 HA 0.12 0.12 0.40 -0.75 4.34 4.23 2wtmB1 ALA 138 HB3 0.10 0.01 0.08 -0.04 1.41 1.57 2wtmB1 ARG 139 H 0.03 0.40 -0.24 -0.55 8.46 8.10 2wtmB1 ARG 139 HA 0.03 0.06 0.57 -0.75 4.34 4.24 2wtmB1 ARG 139 HB2 0.02 0.08 0.21 -0.04 1.90 2.17 2wtmB1 ARG 139 HB3 0.01 -0.07 0.10 -0.04 1.80 1.80 2wtmB1 ARG 139 HG2 0.02 -0.04 0.11 -0.04 1.67 1.71 2wtmB1 ARG 139 HG3 0.02 0.14 0.14 -0.04 1.67 1.93 2wtmB1 ARG 139 HD2 0.02 -0.09 0.04 -0.04 3.22 3.15 2wtmB1 ARG 139 HD3 0.02 0.19 0.06 -0.04 3.22 3.45 2wtmB1 THR 140 H -0.03 0.36 -0.24 -0.55 8.28 7.83 2wtmB1 THR 140 HA -0.05 0.10 0.76 -0.75 4.39 4.45 2wtmB1 THR 140 HB -0.06 -0.06 0.14 -0.04 4.32 4.30 2wtmB1 THR 140 HG23 -0.02 0.05 0.02 -0.04 1.22 1.23 2wtmB1 GLY 141 H -0.15 0.31 -0.31 -0.55 8.43 7.73 2wtmB1 GLY 141 HA2 -0.75 0.02 0.18 -0.51 4.01 2.94 2wtmB1 GLY 141 HA3 -0.47 0.26 0.51 -0.51 4.01 3.80 2wtmB1 GLU 142 H -0.24 0.38 0.05 -0.55 8.60 8.25 2wtmB1 GLU 142 HA -0.34 0.39 1.04 -0.75 4.29 4.63 2wtmB1 GLU 142 HB2 -0.08 -0.10 -0.01 -0.04 2.09 1.86 2wtmB1 GLU 142 HB3 -0.08 0.03 0.02 -0.04 1.99 1.91 2wtmB1 GLU 142 HG2 -0.14 0.08 -0.07 -0.04 2.34 2.17 2wtmB1 GLU 142 HG3 -0.18 0.02 -0.50 -0.04 2.34 1.64 2wtmB1 LEU 143 H -0.03 0.58 -0.03 -0.55 8.37 8.34 2wtmB1 LEU 143 HA 0.01 -0.03 0.34 -0.75 4.35 3.91 2wtmB1 LEU 143 HB2 0.18 0.18 -0.12 -0.04 1.64 1.84 2wtmB1 LEU 143 HB3 0.05 -0.00 -0.01 -0.04 1.64 1.64 2wtmB1 LEU 143 HG -0.16 -0.03 0.04 -0.04 1.64 1.45 2wtmB1 LEU 143 HD13 -0.14 0.00 -0.09 -0.04 0.93 0.66 2wtmB1 LEU 143 HD23 -0.93 -0.01 -0.19 -0.04 0.89 -0.29 2wtmB1 LEU 144 H -0.06 0.10 0.07 -0.55 8.37 7.93 2wtmB1 LEU 144 HA -0.05 0.04 0.36 -0.75 4.35 3.95 2wtmB1 LEU 144 HB2 -0.26 0.18 0.04 -0.04 1.64 1.56 2wtmB1 LEU 144 HB3 -0.14 0.01 0.22 -0.04 1.64 1.69 2wtmB1 LEU 144 HG -0.57 -0.05 0.01 -0.04 1.64 0.99 2wtmB1 LEU 144 HD13 -0.86 0.00 -0.05 -0.04 0.93 -0.01 2wtmB1 LEU 144 HD23 0.06 0.01 0.08 -0.04 0.89 0.99 2wtmB1 GLY 145 H -0.09 0.11 0.26 -0.55 8.43 8.16 2wtmB1 GLY 145 HA2 -0.03 0.13 0.36 -0.51 4.01 3.96 2wtmB1 GLY 145 HA3 -0.04 -0.03 0.36 -0.51 4.01 3.79 2wtmB1 LEU 146 H -0.04 0.51 -0.24 -0.55 8.37 8.05 2wtmB1 LEU 146 HA 0.01 0.08 0.51 -0.75 4.35 4.20 2wtmB1 LEU 146 HB2 0.07 0.14 0.12 -0.04 1.64 1.93 2wtmB1 LEU 146 HB3 0.20 0.04 -0.11 -0.04 1.64 1.73 2wtmB1 LEU 146 HG 0.02 0.01 0.04 -0.04 1.64 1.67 2wtmB1 LEU 146 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.77 2wtmB1 LEU 146 HD23 -0.06 -0.03 0.04 -0.04 0.89 0.80 2wtmB1 LYS 147 H 0.04 0.23 0.22 -0.55 8.42 8.35 2wtmB1 LYS 147 HA -0.23 0.40 0.98 -0.75 4.32 4.72 2wtmB1 LYS 147 HB2 -0.07 0.00 -0.05 -0.04 1.87 1.71 2wtmB1 LYS 147 HB3 -0.03 -0.08 0.13 -0.04 1.79 1.77 2wtmB1 LYS 147 HG2 -0.06 -0.09 -0.03 -0.04 1.46 1.25 2wtmB1 LYS 147 HG3 -0.07 -0.02 -0.21 -0.04 1.46 1.11 2wtmB1 LYS 147 HD2 -0.26 0.34 0.14 -0.04 1.69 1.87 2wtmB1 LYS 147 HD3 -0.13 -0.11 -0.02 -0.04 1.68 1.39 2wtmB1 LYS 147 HE2 -0.13 0.14 0.04 -0.04 2.99 3.00 2wtmB1 LYS 147 HE3 -0.08 -0.14 -0.01 -0.04 2.99 2.73 2wtmB1 PHE 148 H -0.66 0.85 0.32 -0.55 8.34 8.29 2wtmB1 PHE 148 HA -0.02 0.05 0.58 -0.75 4.62 4.47 2wtmB1 PHE 148 HB2 -0.02 0.17 0.11 -0.04 3.15 3.37 2wtmB1 PHE 148 HB3 -0.02 -0.03 0.06 -0.04 3.06 3.03 2wtmB1 PHE 148 HD2 -0.02 0.07 -0.43 -0.04 7.28 6.86 2wtmB1 PHE 148 HE2 -0.03 0.00 -0.25 -0.04 7.38 7.07 2wtmB1 PHE 148 HZ -0.00 -0.01 -0.24 -0.04 7.32 7.03 2wtmB1 ASP 149 H 0.13 0.12 0.15 -0.55 8.40 8.26 2wtmB1 ASP 149 HA 0.02 0.18 0.65 -0.75 4.63 4.72 2wtmB1 ASP 149 HB2 0.04 0.04 0.16 -0.04 2.71 2.91 2wtmB1 ASP 149 HB3 0.08 -0.01 0.19 -0.04 2.70 2.92 2wtmB1 PRO 150 HA 0.22 0.08 0.18 -0.51 4.44 4.41 2wtmB1 PRO 150 HB2 0.03 0.01 0.04 -0.04 2.28 2.32 2wtmB1 PRO 150 HB3 -0.00 0.09 -0.11 -0.04 2.02 1.95 2wtmB1 PRO 150 HG2 0.00 -0.04 0.05 -0.04 2.03 2.01 2wtmB1 PRO 150 HG3 -0.04 0.15 -0.05 -0.04 2.03 2.05 2wtmB1 PRO 150 HD2 0.00 -0.01 0.20 -0.04 3.68 3.83 2wtmB1 PRO 150 HD3 -0.05 0.32 0.24 -0.04 3.65 4.12 2wtmB1 GLU 151 H 0.06 -0.02 -0.71 -0.55 8.60 7.39 2wtmB1 GLU 151 HA 0.04 0.16 0.50 -0.75 4.29 4.24 2wtmB1 GLU 151 HB2 0.03 -0.03 -0.08 -0.04 2.09 1.98 2wtmB1 GLU 151 HB3 0.02 0.00 0.05 -0.04 1.99 2.02 2wtmB1 GLU 151 HG2 0.02 -0.02 -0.05 -0.04 2.34 2.25 2wtmB1 GLU 151 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.29 2wtmB1 ASN 152 H 0.10 0.54 -0.31 -0.55 8.53 8.31 2wtmB1 ASN 152 HA 0.01 0.11 0.75 -0.75 4.76 4.88 2wtmB1 ASN 152 HB2 0.05 -0.07 0.15 -0.04 2.88 2.97 2wtmB1 ASN 152 HB3 0.02 -0.01 0.06 -0.04 2.79 2.83 2wtmB1 ASN 152 HD21 0.02 0.02 -0.08 -0.04 7.03 6.95 2wtmB1 ASN 152 HD22 0.03 -0.05 -0.05 -0.04 7.74 7.62 2wtmB1 ILE 153 H -0.02 0.14 -0.05 -0.55 8.25 7.76 2wtmB1 ILE 153 HA -0.27 0.16 0.37 -0.75 4.18 3.69 2wtmB1 ILE 153 HB -0.08 -0.06 0.01 -0.04 1.89 1.71 2wtmB1 ILE 153 HG12 0.01 0.03 -0.14 -0.04 1.49 1.35 2wtmB1 ILE 153 HG13 0.05 -0.02 -0.29 -0.04 1.21 0.90 2wtmB1 ILE 153 HG23 -0.29 0.02 -0.10 -0.04 0.93 0.52 2wtmB1 ILE 153 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 2wtmB1 PRO 154 HA -0.10 0.07 0.52 -0.51 4.44 4.42 2wtmB1 PRO 154 HB2 -0.16 0.10 -0.05 -0.04 2.28 2.13 2wtmB1 PRO 154 HB3 -0.10 0.03 0.14 -0.04 2.02 2.05 2wtmB1 PRO 154 HG2 -0.37 0.01 0.01 -0.04 2.03 1.65 2wtmB1 PRO 154 HG3 -0.16 0.08 0.09 -0.04 2.03 2.00 2wtmB1 PRO 154 HD2 -0.91 0.04 0.11 -0.04 3.68 2.87 2wtmB1 PRO 154 HD3 -0.52 0.26 0.23 -0.04 3.65 3.57 2wtmB1 ASP 155 H -0.07 0.17 0.19 -0.55 8.40 8.14 2wtmB1 ASP 155 HA -0.06 0.06 0.43 -0.75 4.63 4.30 2wtmB1 ASP 155 HB2 -0.04 -0.01 0.15 -0.04 2.71 2.77 2wtmB1 ASP 155 HB3 -0.04 -0.01 0.03 -0.04 2.70 2.65 2wtmB1 GLU 156 H -0.07 0.15 -0.13 -0.55 8.60 8.00 2wtmB1 GLU 156 HA -0.05 0.00 0.99 -0.75 4.29 4.47 2wtmB1 GLU 156 HB2 -0.04 0.00 0.02 -0.04 2.09 2.03 2wtmB1 GLU 156 HB3 -0.03 0.00 -0.04 -0.04 1.99 1.88 2wtmB1 GLU 156 HG2 -0.03 0.12 -0.23 -0.04 2.34 2.16 2wtmB1 GLU 156 HG3 -0.03 -0.10 -0.24 -0.04 2.34 1.92 2wtmB1 LEU 157 H -0.07 0.82 0.24 -0.55 8.37 8.81 2wtmB1 LEU 157 HA -0.09 0.17 0.89 -0.75 4.35 4.56 2wtmB1 LEU 157 HB2 -0.14 -0.08 -0.03 -0.04 1.64 1.35 2wtmB1 LEU 157 HB3 -0.15 0.07 -0.10 -0.04 1.64 1.43 2wtmB1 LEU 157 HG -0.17 -0.07 -0.68 -0.04 1.64 0.68 2wtmB1 LEU 157 HD13 -0.15 0.01 -0.23 -0.04 0.93 0.52 2wtmB1 LEU 157 HD23 -0.31 0.03 -0.10 -0.04 0.89 0.47 2wtmB1 ASP 158 H -0.07 0.16 0.08 -0.55 8.40 8.02 2wtmB1 ASP 158 HA -0.04 0.12 0.74 -0.75 4.63 4.69 2wtmB1 ASP 158 HB2 -0.05 -0.02 0.14 -0.04 2.71 2.74 2wtmB1 ASP 158 HB3 -0.05 0.02 -0.03 -0.04 2.70 2.60 2wtmB1 ALA 159 H -0.04 0.60 0.11 -0.55 8.40 8.53 2wtmB1 ALA 159 HA -0.39 0.13 0.77 -0.75 4.34 4.09 2wtmB1 ALA 159 HB3 -0.21 -0.02 -0.08 -0.04 1.41 1.06 2wtmB1 TRP 160 H -0.43 0.10 0.09 -0.55 7.97 7.18 2wtmB1 TRP 160 HA 0.06 -0.03 0.40 -0.75 4.62 4.30 2wtmB1 TRP 160 HB2 0.36 0.04 0.09 -0.04 3.23 3.68 2wtmB1 TRP 160 HB3 0.14 -0.02 0.06 -0.04 3.23 3.37 2wtmB1 TRP 160 HD1 0.06 0.01 0.09 -0.04 7.22 7.34 2wtmB1 TRP 160 HE1 0.05 0.05 0.06 -0.04 10.20 10.31 2wtmB1 TRP 160 HE3 -0.01 0.03 0.02 -0.04 7.59 7.58 2wtmB1 TRP 160 HZ2 0.07 0.03 0.04 -0.04 7.44 7.53 2wtmB1 TRP 160 HZ3 -1.05 0.05 -0.02 -0.04 7.13 6.06 2wtmB1 TRP 160 HH2 0.01 0.07 -0.01 -0.04 7.19 7.22 2wtmB1 ASP 161 H 0.17 0.11 0.21 -0.55 8.40 8.34 2wtmB1 ASP 161 HA 0.07 0.03 0.38 -0.75 4.63 4.36 2wtmB1 ASP 161 HB2 0.10 -0.11 0.01 -0.04 2.71 2.67 2wtmB1 ASP 161 HB3 0.05 0.10 -0.23 -0.04 2.70 2.59 2wtmB1 GLY 162 H 0.05 0.14 -0.15 -0.55 8.43 7.93 2wtmB1 GLY 162 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 2wtmB1 GLY 162 HA3 0.02 0.05 0.39 -0.51 4.01 3.96 2wtmB1 ARG 163 H 0.11 0.63 -0.46 -0.55 8.46 8.19 2wtmB1 ARG 163 HA 0.06 0.07 0.34 -0.75 4.34 4.06 2wtmB1 LYS 164 H 0.08 0.18 0.21 -0.55 8.42 8.33 2wtmB1 LYS 164 HA 0.01 0.17 0.88 -0.75 4.32 4.63 2wtmB1 LEU 165 H -0.02 0.67 0.33 -0.55 8.37 8.81 2wtmB1 LEU 165 HA 0.07 0.14 0.91 -0.75 4.35 4.72 2wtmB1 LEU 165 HB2 -0.11 0.02 0.06 -0.04 1.64 1.57 2wtmB1 LEU 165 HB3 -0.06 0.12 0.07 -0.04 1.64 1.72 2wtmB1 LEU 165 HG 0.09 0.00 -0.23 -0.04 1.64 1.46 2wtmB1 LEU 165 HD13 -0.50 -0.03 -0.05 -0.04 0.93 0.31 2wtmB1 LEU 165 HD23 -0.01 0.03 0.07 -0.04 0.89 0.94 2wtmB1 LYS 166 H 0.02 0.14 0.21 -0.55 8.42 8.23 2wtmB1 LYS 166 HA -0.03 0.33 1.04 -0.75 4.32 4.91 2wtmB1 LYS 166 HB2 -0.01 -0.07 0.18 -0.04 1.87 1.93 2wtmB1 LYS 166 HB3 -0.03 -0.03 0.23 -0.04 1.79 1.92 2wtmB1 LYS 166 HG2 -0.01 0.07 0.10 -0.04 1.46 1.58 2wtmB1 LYS 166 HG3 -0.00 0.03 0.09 -0.04 1.46 1.54 2wtmB1 LYS 166 HD2 -0.02 -0.00 0.08 -0.04 1.69 1.71 2wtmB1 LYS 166 HD3 -0.02 -0.01 0.08 -0.04 1.68 1.70 2wtmB1 LYS 166 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 2wtmB1 LYS 166 HE3 -0.01 0.04 0.03 -0.04 2.99 3.02 2wtmB1 GLY 167 H -0.06 0.72 0.19 -0.55 8.43 8.73 2wtmB1 GLY 167 HA2 -0.11 0.04 0.39 -0.51 4.01 3.81 2wtmB1 GLY 167 HA3 -0.10 0.27 0.26 -0.51 4.01 3.93 2wtmB1 ASN 168 H -0.04 0.10 -0.32 -0.55 8.53 7.73 2wtmB1 ASN 168 HA -0.07 0.07 0.32 -0.75 4.76 4.33 2wtmB1 ASN 168 HB2 -0.04 0.02 -0.03 -0.04 2.88 2.79 2wtmB1 ASN 168 HB3 -0.07 -0.00 -0.02 -0.04 2.79 2.66 2wtmB1 ASN 168 HD21 -0.02 0.05 0.01 -0.04 7.03 7.03 2wtmB1 ASN 168 HD22 -0.03 0.03 0.00 -0.04 7.74 7.70 2wtmB1 TYR 169 H 0.05 0.41 -0.34 -0.55 8.29 7.85 2wtmB1 TYR 169 HA -0.24 -0.08 0.55 -0.75 4.56 4.04 2wtmB1 TYR 169 HB2 -0.13 0.16 0.18 -0.04 3.06 3.24 2wtmB1 TYR 169 HB3 -0.08 0.08 0.06 -0.04 2.98 2.99 2wtmB1 TYR 169 HD2 -0.21 0.12 -0.26 -0.04 7.15 6.77 2wtmB1 TYR 169 HE2 -0.15 -0.01 -0.08 -0.04 6.85 6.57 2wtmB1 VAL 170 H 0.06 0.30 -0.20 -0.55 8.24 7.85 2wtmB1 VAL 170 HA 0.03 0.01 0.60 -0.75 4.13 4.02 2wtmB1 VAL 170 HB -0.06 0.11 0.08 -0.04 2.12 2.21 2wtmB1 VAL 170 HG13 0.16 0.02 -0.14 -0.04 0.97 0.96 2wtmB1 VAL 170 HG23 0.12 -0.02 -0.05 -0.04 0.95 0.96 2wtmB1 ARG 171 H -0.07 0.48 -0.06 -0.55 8.46 8.26 2wtmB1 ARG 171 HA -0.04 0.11 0.37 -0.75 4.34 4.02 2wtmB1 ARG 171 HB2 -0.08 -0.05 0.10 -0.04 1.90 1.83 2wtmB1 ARG 171 HB3 -0.05 0.01 -0.03 -0.04 1.80 1.69 2wtmB1 ARG 171 HG2 -0.03 0.05 -0.03 -0.04 1.67 1.61 2wtmB1 ARG 171 HG3 -0.06 0.10 -0.09 -0.04 1.67 1.58 2wtmB1 ARG 171 HD2 -0.04 -0.10 -0.13 -0.04 3.22 2.91 2wtmB1 ARG 171 HD3 -0.03 0.02 -0.06 -0.04 3.22 3.12 2wtmB1 VAL 172 H -0.24 0.59 -0.14 -0.55 8.24 7.90 2wtmB1 VAL 172 HA -0.45 0.10 0.57 -0.75 4.13 3.61 2wtmB1 VAL 172 HB -0.53 0.06 0.21 -0.04 2.12 1.81 2wtmB1 VAL 172 HG13 -1.26 -0.10 -0.10 -0.04 0.97 -0.53 2wtmB1 VAL 172 HG23 -0.42 0.01 0.03 -0.04 0.95 0.53 2wtmB1 ALA 173 H -0.38 0.56 -0.04 -0.55 8.40 8.00 2wtmB1 ALA 173 HA -0.29 -0.09 0.33 -0.75 4.34 3.54 2wtmB1 ALA 173 HB3 -0.29 -0.02 0.11 -0.04 1.41 1.17 2wtmB1 GLN 174 H -0.09 0.67 -0.22 -0.55 8.47 8.29 2wtmB1 GLN 174 HA -0.00 0.06 0.46 -0.75 4.36 4.13 2wtmB1 GLN 174 HB2 -0.02 0.12 0.04 -0.04 2.15 2.26 2wtmB1 GLN 174 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.95 2wtmB1 GLN 174 HG2 0.04 -0.08 -0.37 -0.04 2.40 1.96 2wtmB1 GLN 174 HG3 0.04 0.08 -0.04 -0.04 2.39 2.42 2wtmB1 GLN 174 HE21 0.12 0.33 0.14 -0.04 6.97 7.53 2wtmB1 GLN 174 HE22 0.13 0.40 0.06 -0.04 7.69 8.24 2wtmB1 THR 175 H -0.08 0.42 -0.44 -0.55 8.28 7.63 2wtmB1 THR 175 HA 0.03 0.08 0.38 -0.75 4.39 4.12 2wtmB1 THR 175 HB 0.11 -0.07 0.09 -0.04 4.32 4.41 2wtmB1 THR 175 HG23 0.01 0.04 0.07 -0.04 1.22 1.30 2wtmB1 ILE 176 H -0.03 0.43 -0.29 -0.55 8.25 7.81 2wtmB1 ILE 176 HA 0.16 0.04 0.35 -0.75 4.18 3.97 2wtmB1 ILE 176 HB -0.06 0.08 0.18 -0.04 1.89 2.05 2wtmB1 ILE 176 HG12 -0.12 0.17 -0.01 -0.04 1.49 1.50 2wtmB1 ILE 176 HG13 -0.14 -0.13 -0.05 -0.04 1.21 0.85 2wtmB1 ILE 176 HG23 -0.13 -0.04 -0.21 -0.04 0.93 0.51 2wtmB1 ILE 176 HD13 0.13 -0.00 -0.14 -0.04 0.88 0.83 2wtmB1 ARG 177 H 0.24 0.22 0.13 -0.55 8.46 8.50 2wtmB1 ARG 177 HA 0.10 0.16 0.77 -0.75 4.34 4.62 2wtmB1 ARG 177 HB2 0.13 -0.02 0.25 -0.04 1.90 2.21 2wtmB1 ARG 177 HB3 0.09 -0.06 0.10 -0.04 1.80 1.90 2wtmB1 ARG 177 HG2 0.09 0.09 0.08 -0.04 1.67 1.88 2wtmB1 ARG 177 HG3 0.06 0.00 0.03 -0.04 1.67 1.71 2wtmB1 ARG 177 HD2 0.07 -0.02 -0.62 -0.04 3.22 2.62 2wtmB1 ARG 177 HD3 0.06 0.16 -0.15 -0.04 3.22 3.24 2wtmB1 VAL 178 H 0.10 0.30 0.05 -0.55 8.24 8.15 2wtmB1 VAL 178 HA 0.05 0.06 0.26 -0.75 4.13 3.74 2wtmB1 VAL 178 HB 0.11 -0.01 0.11 -0.04 2.12 2.30 2wtmB1 VAL 178 HG13 -0.34 0.00 -0.10 -0.04 0.97 0.49 2wtmB1 VAL 178 HG23 -0.06 0.07 0.05 -0.04 0.95 0.96 2wtmB1 GLU 179 H 0.16 0.09 -0.21 -0.55 8.60 8.09 2wtmB1 GLU 179 HA 0.14 0.07 0.31 -0.75 4.29 4.06 2wtmB1 GLU 179 HB2 0.09 -0.01 0.00 -0.04 2.09 2.13 2wtmB1 GLU 179 HB3 0.07 0.10 -0.01 -0.04 1.99 2.11 2wtmB1 GLU 179 HG2 0.06 0.07 -0.01 -0.04 2.34 2.43 2wtmB1 GLU 179 HG3 0.21 0.02 -0.00 -0.04 2.34 2.54 2wtmB1 ASP 180 H 0.13 0.26 -0.35 -0.55 8.40 7.89 2wtmB1 ASP 180 HA 0.01 0.07 0.46 -0.75 4.63 4.42 2wtmB1 ASP 180 HB2 0.02 0.18 0.17 -0.04 2.71 3.04 2wtmB1 ASP 180 HB3 -0.18 0.03 -0.02 -0.04 2.70 2.49 2wtmB1 PHE 181 H 0.41 0.25 -0.11 -0.55 8.34 8.34 2wtmB1 PHE 181 HA 0.04 0.08 0.46 -0.75 4.62 4.45 2wtmB1 PHE 181 HB2 -0.02 0.06 0.07 -0.04 3.15 3.22 2wtmB1 PHE 181 HB3 0.02 0.12 -0.01 -0.04 3.06 3.15 2wtmB1 PHE 181 HD2 0.02 0.18 0.05 -0.04 7.28 7.50 2wtmB1 PHE 181 HE2 0.04 -0.04 -0.06 -0.04 7.38 7.27 2wtmB1 PHE 181 HZ 0.06 -0.02 -0.06 -0.04 7.32 7.26 2wtmB1 VAL 182 H 0.07 0.37 -0.10 -0.55 8.24 8.03 2wtmB1 VAL 182 HA -0.17 0.07 0.51 -0.75 4.13 3.78 2wtmB1 VAL 182 HB -0.09 0.03 0.08 -0.04 2.12 2.10 2wtmB1 VAL 182 HG13 -0.81 0.02 -0.20 -0.04 0.97 -0.07 2wtmB1 VAL 182 HG23 -0.36 -0.01 -0.06 -0.04 0.95 0.47 2wtmB1 ASP 183 H 0.02 0.47 -0.20 -0.55 8.40 8.14 2wtmB1 ASP 183 HA 0.03 0.07 0.35 -0.75 4.63 4.33 2wtmB1 ASP 183 HB2 0.01 0.06 0.16 -0.04 2.71 2.91 2wtmB1 ASP 183 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 2wtmB1 LYS 184 H 0.07 0.22 -0.45 -0.55 8.42 7.70 2wtmB1 LYS 184 HA 0.04 0.11 0.54 -0.75 4.32 4.26 2wtmB1 LYS 184 HB2 0.04 0.03 0.08 -0.04 1.87 1.99 2wtmB1 LYS 184 HB3 0.05 -0.00 0.08 -0.04 1.79 1.87 2wtmB1 LYS 184 HG2 -0.05 0.09 0.01 -0.04 1.46 1.47 2wtmB1 LYS 184 HG3 -0.07 -0.07 -0.02 -0.04 1.46 1.26 2wtmB1 LYS 184 HD2 -0.00 0.06 -0.05 -0.04 1.69 1.66 2wtmB1 LYS 184 HD3 -0.03 -0.07 -0.03 -0.04 1.68 1.52 2wtmB1 LYS 184 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 2wtmB1 LYS 184 HE3 0.01 0.05 0.08 -0.04 2.99 3.08 2wtmB1 TYR 185 H 0.28 0.41 -0.32 -0.55 8.29 8.10 2wtmB1 TYR 185 HA 0.09 0.11 0.92 -0.75 4.56 4.93 2wtmB1 TYR 185 HB2 0.17 -0.03 -0.02 -0.04 3.06 3.14 2wtmB1 TYR 185 HB3 0.35 -0.00 0.18 -0.04 2.98 3.47 2wtmB1 TYR 185 HD2 0.04 0.04 -0.20 -0.04 7.15 6.98 2wtmB1 TYR 185 HE2 0.02 0.15 -0.22 -0.04 6.85 6.75 2wtmB1 THR 186 H -0.22 0.19 0.04 -0.55 8.28 7.74 2wtmB1 THR 186 HA 0.05 0.09 0.71 -0.75 4.39 4.49 2wtmB1 THR 186 HB -0.01 -0.04 0.11 -0.04 4.32 4.34 2wtmB1 THR 186 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.09 2wtmB1 LYS 187 H -0.76 -0.01 -0.09 -0.55 8.42 7.00 2wtmB1 LYS 187 HA -0.13 0.08 0.60 -0.75 4.32 4.12 2wtmB1 LYS 187 HB2 -0.76 -0.05 -0.00 -0.04 1.87 1.01 2wtmB1 LYS 187 HB3 -0.10 0.25 0.19 -0.04 1.79 2.09 2wtmB1 LYS 187 HG2 -0.15 -0.04 0.07 -0.04 1.46 1.30 2wtmB1 LYS 187 HG3 -0.34 -0.19 0.05 -0.04 1.46 0.94 2wtmB1 LYS 187 HD2 -0.17 0.14 0.10 -0.04 1.69 1.73 2wtmB1 LYS 187 HD3 -0.07 0.07 0.11 -0.04 1.68 1.75 2wtmB1 LYS 187 HE2 -0.07 -0.11 0.03 -0.04 2.99 2.81 2wtmB1 LYS 187 HE3 -0.09 -0.12 0.05 -0.04 2.99 2.79 2wtmB1 PRO 188 HA 0.13 0.24 0.62 -0.51 4.44 4.91 2wtmB1 PRO 188 HB2 0.22 -0.06 0.08 -0.04 2.28 2.48 2wtmB1 PRO 188 HB3 0.22 -0.02 0.06 -0.04 2.02 2.23 2wtmB1 PRO 188 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 2wtmB1 PRO 188 HG3 0.05 0.01 0.10 -0.04 2.03 2.15 2wtmB1 PRO 188 HD2 0.06 0.38 0.36 -0.04 3.68 4.44 2wtmB1 PRO 188 HD3 -0.01 0.07 0.29 -0.04 3.65 3.95 2wtmB1 VAL 189 H 0.08 0.58 0.47 -0.55 8.24 8.83 2wtmB1 VAL 189 HA -0.00 0.29 1.03 -0.75 4.13 4.69 2wtmB1 VAL 189 HB -0.31 -0.07 0.13 -0.04 2.12 1.84 2wtmB1 VAL 189 HG13 -0.43 -0.06 -0.16 -0.04 0.97 0.28 2wtmB1 VAL 189 HG23 -0.37 0.08 -0.17 -0.04 0.95 0.45 2wtmB1 LEU 190 H -0.35 0.68 0.40 -0.55 8.37 8.55 2wtmB1 LEU 190 HA -0.36 0.24 0.99 -0.75 4.35 4.46 2wtmB1 LEU 190 HB2 -1.90 0.03 0.00 -0.04 1.64 -0.26 2wtmB1 LEU 190 HB3 -0.68 -0.06 0.17 -0.04 1.64 1.03 2wtmB1 LEU 190 HG -0.24 -0.06 -0.39 -0.04 1.64 0.92 2wtmB1 LEU 190 HD13 -0.24 0.03 -0.06 -0.04 0.93 0.62 2wtmB1 LEU 190 HD23 -0.22 -0.03 -0.19 -0.04 0.89 0.40 2wtmB1 ILE 191 H -0.09 0.55 0.24 -0.55 8.25 8.40 2wtmB1 ILE 191 HA -0.03 0.37 1.13 -0.75 4.18 4.90 2wtmB1 ILE 191 HB 0.06 -0.03 0.06 -0.04 1.89 1.94 2wtmB1 ILE 191 HG12 0.05 0.00 -0.02 -0.04 1.49 1.48 2wtmB1 ILE 191 HG13 -0.01 0.03 -0.16 -0.04 1.21 1.02 2wtmB1 ILE 191 HG23 0.14 -0.03 -0.11 -0.04 0.93 0.89 2wtmB1 ILE 191 HD13 0.24 -0.01 -0.13 -0.04 0.88 0.94 2wtmB1 VAL 192 H 0.03 0.45 0.35 -0.55 8.24 8.52 2wtmB1 VAL 192 HA 0.06 0.37 0.98 -0.75 4.13 4.78 2wtmB1 VAL 192 HB -0.01 -0.12 0.12 -0.04 2.12 2.07 2wtmB1 VAL 192 HG13 -0.11 -0.02 -0.11 -0.04 0.97 0.69 2wtmB1 VAL 192 HG23 -0.08 0.05 -0.18 -0.04 0.95 0.70 2wtmB1 HIS 193 H 0.24 0.61 0.31 -0.55 8.41 9.01 2wtmB1 HIS 193 HA 0.27 -0.00 0.75 -0.75 4.63 4.90 2wtmB1 HIS 193 HB2 0.17 0.06 -0.45 -0.04 3.26 2.99 2wtmB1 HIS 193 HB3 0.37 0.01 -0.02 -0.04 3.20 3.51 2wtmB1 HIS 193 HD2 0.27 0.31 0.09 -0.04 6.97 7.59 2wtmB1 HIS 193 HE1 0.12 0.04 -0.24 -0.04 7.75 7.62 2wtmB1 GLY 194 H 0.27 0.15 0.13 -0.55 8.43 8.43 2wtmB1 GLY 194 HA2 0.14 0.17 0.84 -0.51 4.01 4.66 2wtmB1 GLY 194 HA3 0.17 0.05 0.19 -0.51 4.01 3.91 2wtmB1 ASP 195 H -0.07 0.39 0.24 -0.55 8.40 8.40 2wtmB1 ASP 195 HA -0.48 0.10 0.55 -0.75 4.63 4.05 2wtmB1 ASP 195 HB2 -0.60 0.06 0.16 -0.04 2.71 2.29 2wtmB1 ASP 195 HB3 -0.79 0.05 0.02 -0.04 2.70 1.94 2wtmB1 GLN 196 H 0.03 0.28 -0.32 -0.55 8.47 7.92 2wtmB1 GLN 196 HA 0.03 0.24 0.62 -0.75 4.36 4.49 2wtmB1 GLN 196 HB2 0.07 0.07 -0.34 -0.04 2.15 1.90 2wtmB1 GLN 196 HB3 0.05 -0.02 0.08 -0.04 2.02 2.09 2wtmB1 GLN 196 HG2 0.02 -0.22 -0.22 -0.04 2.40 1.93 2wtmB1 GLN 196 HG3 0.05 0.07 -0.02 -0.04 2.39 2.44 2wtmB1 GLN 196 HE21 -0.00 0.03 0.02 -0.04 6.97 6.97 2wtmB1 GLN 196 HE22 -0.01 -0.11 -0.06 -0.04 7.69 7.46 2wtmB1 ASP 197 H 0.13 0.26 -0.19 -0.55 8.40 8.05 2wtmB1 ASP 197 HA 0.09 -0.21 0.55 -0.75 4.63 4.30 2wtmB1 ASP 197 HB2 0.30 0.21 0.17 -0.04 2.71 3.35 2wtmB1 ASP 197 HB3 0.30 0.11 0.23 -0.04 2.70 3.30 2wtmB1 GLU 198 H 0.04 -0.00 0.29 -0.55 8.60 8.38 2wtmB1 GLU 198 HA 0.04 0.25 0.63 -0.75 4.29 4.45 2wtmB1 GLU 198 HB2 0.02 0.00 0.16 -0.04 2.09 2.23 2wtmB1 GLU 198 HB3 0.02 0.05 0.14 -0.04 1.99 2.15 2wtmB1 GLU 198 HG2 0.03 0.06 0.02 -0.04 2.34 2.40 2wtmB1 GLU 198 HG3 0.03 0.11 -0.00 -0.04 2.34 2.43 2wtmB1 ALA 199 H -0.06 -0.09 -0.17 -0.55 8.40 7.54 2wtmB1 ALA 199 HA -0.04 0.31 0.88 -0.75 4.34 4.73 2wtmB1 ALA 199 HB3 -0.45 -0.02 0.05 -0.04 1.41 0.95 2wtmB1 VAL 200 H -0.09 -0.01 0.00 -0.55 8.24 7.60 2wtmB1 VAL 200 HA 0.05 0.28 0.85 -0.75 4.13 4.55 2wtmB1 VAL 200 HB 0.12 -0.05 0.01 -0.04 2.12 2.16 2wtmB1 VAL 200 HG13 0.22 0.08 -0.21 -0.04 0.97 1.02 2wtmB1 VAL 200 HG23 -0.12 -0.02 -0.20 -0.04 0.95 0.56 2wtmB1 PRO 201 HA 0.10 0.13 0.38 -0.51 4.44 4.54 2wtmB1 PRO 201 HB2 0.02 -0.15 0.08 -0.04 2.28 2.18 2wtmB1 PRO 201 HB3 0.04 0.10 0.07 -0.04 2.02 2.19 2wtmB1 PRO 201 HG2 0.04 0.09 0.05 -0.04 2.03 2.17 2wtmB1 PRO 201 HG3 0.05 0.14 -0.00 -0.04 2.03 2.17 2wtmB1 PRO 201 HD2 0.08 0.05 0.15 -0.04 3.68 3.92 2wtmB1 PRO 201 HD3 0.06 0.25 0.08 -0.04 3.65 4.01 2wtmB1 TYR 202 H 0.16 0.25 0.23 -0.55 8.29 8.39 2wtmB1 TYR 202 HA -1.07 0.08 0.49 -0.75 4.56 3.31 2wtmB1 TYR 202 HB2 -0.02 0.16 0.19 -0.04 3.06 3.35 2wtmB1 TYR 202 HB3 -0.05 0.00 0.16 -0.04 2.98 3.05 2wtmB1 TYR 202 HD2 -0.05 -0.00 -0.15 -0.04 7.15 6.91 2wtmB1 TYR 202 HE2 0.02 0.07 -0.10 -0.04 6.85 6.79 2wtmB1 GLU 203 H -0.02 0.11 -0.26 -0.55 8.60 7.88 2wtmB1 GLU 203 HA -0.36 0.00 0.25 -0.75 4.29 3.42 2wtmB1 GLU 203 HB2 -0.03 0.00 0.02 -0.04 2.09 2.04 2wtmB1 GLU 203 HB3 -0.08 0.08 -0.01 -0.04 1.99 1.94 2wtmB1 GLU 203 HG2 -0.03 0.05 -0.00 -0.04 2.34 2.31 2wtmB1 GLU 203 HG3 0.10 -0.07 -0.00 -0.04 2.34 2.33 2wtmB1 ALA 204 H -0.10 0.31 -0.39 -0.55 8.40 7.67 2wtmB1 ALA 204 HA -0.13 0.10 0.50 -0.75 4.34 4.05 2wtmB1 ALA 204 HB3 0.08 0.04 0.05 -0.04 1.41 1.54 2wtmB1 SER 205 H -0.22 0.32 -0.21 -0.55 8.46 7.80 2wtmB1 SER 205 HA 0.18 0.05 0.34 -0.75 4.49 4.31 2wtmB1 SER 205 HB2 -0.30 0.11 0.11 -0.04 3.95 3.84 2wtmB1 SER 205 HB3 0.07 0.04 -0.07 -0.04 3.93 3.92 2wtmB1 VAL 206 H -0.39 0.28 -0.13 -0.55 8.24 7.45 2wtmB1 VAL 206 HA -0.13 0.08 0.46 -0.75 4.13 3.78 2wtmB1 VAL 206 HB -0.23 0.09 0.11 -0.04 2.12 2.04 2wtmB1 VAL 206 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.74 2wtmB1 VAL 206 HG23 -0.62 0.03 -0.07 -0.04 0.95 0.25 2wtmB1 ALA 207 H -0.16 0.41 -0.24 -0.55 8.40 7.86 2wtmB1 ALA 207 HA -0.11 0.07 0.39 -0.75 4.34 3.94 2wtmB1 ALA 207 HB3 -0.27 0.02 0.09 -0.04 1.41 1.20 2wtmB1 PHE 208 H -0.09 0.53 -0.06 -0.55 8.34 8.16 2wtmB1 PHE 208 HA -0.04 0.02 0.42 -0.75 4.62 4.26 2wtmB1 PHE 208 HB2 0.04 0.01 0.10 -0.04 3.15 3.26 2wtmB1 PHE 208 HB3 0.07 0.02 -0.00 -0.04 3.06 3.10 2wtmB1 PHE 208 HD2 -0.05 0.02 -0.09 -0.04 7.28 7.11 2wtmB1 PHE 208 HE2 -0.01 -0.09 -0.16 -0.04 7.38 7.07 2wtmB1 PHE 208 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.20 2wtmB1 SER 209 H 0.13 0.53 -0.30 -0.55 8.46 8.27 2wtmB1 SER 209 HA 0.25 0.01 0.31 -0.75 4.49 4.31 2wtmB1 SER 209 HB2 0.08 -0.06 -0.09 -0.04 3.95 3.84 2wtmB1 SER 209 HB3 0.09 0.00 0.04 -0.04 3.93 4.02 2wtmB1 LYS 210 H 0.04 0.30 -0.29 -0.55 8.42 7.91 2wtmB1 LYS 210 HA 0.05 0.10 0.55 -0.75 4.32 4.27 2wtmB1 LYS 210 HB2 -0.01 0.06 0.07 -0.04 1.87 1.95 2wtmB1 LYS 210 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 2wtmB1 LYS 210 HG2 -0.00 0.23 0.07 -0.04 1.46 1.71 2wtmB1 LYS 210 HG3 -0.02 -0.12 -0.01 -0.04 1.46 1.27 2wtmB1 LYS 210 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2wtmB1 LYS 210 HD3 0.02 0.07 -0.06 -0.04 1.68 1.67 2wtmB1 LYS 210 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2wtmB1 LYS 210 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 2wtmB1 GLN 211 H 0.07 0.18 -0.23 -0.55 8.47 7.94 2wtmB1 GLN 211 HA 0.03 0.06 0.54 -0.75 4.36 4.23 2wtmB1 GLN 211 HB2 -0.01 -0.05 0.05 -0.04 2.15 2.10 2wtmB1 GLN 211 HB3 0.02 0.00 0.07 -0.04 2.02 2.07 2wtmB1 GLN 211 HG2 -0.00 0.07 -0.14 -0.04 2.40 2.29 2wtmB1 GLN 211 HG3 0.00 -0.04 -0.00 -0.04 2.39 2.31 2wtmB1 GLN 211 HE21 0.04 -0.05 0.11 -0.04 6.97 7.03 2wtmB1 GLN 211 HE22 0.01 0.06 -0.04 -0.04 7.69 7.67 2wtmB1 TYR 212 H 0.18 0.41 -0.03 -0.55 8.29 8.29 2wtmB1 TYR 212 HA 0.10 0.08 0.40 -0.75 4.56 4.39 2wtmB1 TYR 212 HB2 0.09 0.03 -0.03 -0.04 3.06 3.12 2wtmB1 TYR 212 HB3 0.10 -0.08 -0.25 -0.04 2.98 2.71 2wtmB1 TYR 212 HD2 0.14 0.16 -0.03 -0.04 7.15 7.38 2wtmB1 TYR 212 HE2 0.10 -0.04 -0.00 -0.04 6.85 6.87 2wtmB1 LYS 213 H 0.22 0.20 0.15 -0.55 8.42 8.43 2wtmB1 LYS 213 HA 0.09 0.07 0.41 -0.75 4.32 4.14 2wtmB1 LYS 213 HB2 0.08 0.00 0.15 -0.04 1.87 2.06 2wtmB1 LYS 213 HB3 0.08 0.10 0.14 -0.04 1.79 2.07 2wtmB1 LYS 213 HG2 0.04 -0.01 -0.04 -0.04 1.46 1.42 2wtmB1 LYS 213 HG3 0.04 -0.05 0.08 -0.04 1.46 1.49 2wtmB1 ASN 214 H 0.14 0.13 -0.32 -0.55 8.53 7.94 2wtmB1 ASN 214 HA 0.07 0.15 0.83 -0.75 4.76 5.06 2wtmB1 ASN 214 HB2 0.04 0.04 -0.20 -0.04 2.88 2.73 2wtmB1 ASN 214 HB3 0.05 0.16 -0.10 -0.04 2.79 2.86 2wtmB1 ASN 214 HD21 0.05 -0.05 -0.01 -0.04 7.03 6.99 2wtmB1 ASN 214 HD22 0.03 0.08 -0.04 -0.04 7.74 7.77 2wtmB1 CYS 215 H 0.09 0.37 -0.01 -0.55 8.50 8.40 2wtmB1 CYS 215 HA -0.01 0.29 1.04 -0.75 4.58 5.14 2wtmB1 CYS 215 HB2 0.03 -0.03 -0.11 -0.04 2.97 2.82 2wtmB1 CYS 215 HB3 0.14 0.30 0.10 -0.04 2.97 3.47 2wtmB1 LYS 216 H -0.03 0.67 0.37 -0.55 8.42 8.87 2wtmB1 LYS 216 HA 0.03 0.15 0.89 -0.75 4.32 4.64 2wtmB1 LYS 216 HB2 0.06 0.05 0.07 -0.04 1.87 2.00 2wtmB1 LYS 216 HB3 -0.05 -0.02 0.17 -0.04 1.79 1.86 2wtmB1 LYS 216 HG2 0.00 -0.03 -0.39 -0.04 1.46 1.01 2wtmB1 LYS 216 HG3 0.03 0.02 0.01 -0.04 1.46 1.48 2wtmB1 LYS 216 HD2 0.08 0.03 -0.03 -0.04 1.69 1.73 2wtmB1 LYS 216 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 2wtmB1 LYS 216 HE2 0.05 -0.02 -0.05 -0.04 2.99 2.93 2wtmB1 LYS 216 HE3 0.02 -0.06 -0.11 -0.04 2.99 2.80 2wtmB1 LEU 217 H 0.03 0.21 0.10 -0.55 8.37 8.16 2wtmB1 LEU 217 HA 0.02 0.27 0.96 -0.75 4.35 4.85 2wtmB1 LEU 217 HB2 0.04 0.04 -0.04 -0.04 1.64 1.65 2wtmB1 LEU 217 HB3 0.04 -0.00 0.10 -0.04 1.64 1.74 2wtmB1 LEU 217 HG 0.10 -0.04 -0.47 -0.04 1.64 1.20 2wtmB1 LEU 217 HD13 0.09 0.04 -0.22 -0.04 0.93 0.80 2wtmB1 LEU 217 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.65 2wtmB1 VAL 218 H 0.03 0.82 0.36 -0.55 8.24 8.89 2wtmB1 VAL 218 HA 0.04 0.17 0.95 -0.75 4.13 4.53 2wtmB1 VAL 218 HB -0.01 -0.03 0.09 -0.04 2.12 2.12 2wtmB1 VAL 218 HG13 -0.00 -0.03 -0.20 -0.04 0.97 0.70 2wtmB1 VAL 218 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 2wtmB1 THR 219 H 0.07 0.25 0.11 -0.55 8.28 8.17 2wtmB1 THR 219 HA 0.20 0.22 0.75 -0.75 4.39 4.81 2wtmB1 THR 219 HB 0.07 0.04 0.10 -0.04 4.32 4.49 2wtmB1 THR 219 HG23 -0.10 -0.02 -0.17 -0.04 1.22 0.89 2wtmB1 ILE 220 H 0.11 0.51 0.26 -0.55 8.25 8.57 2wtmB1 ILE 220 HA 0.01 0.28 0.77 -0.75 4.18 4.49 2wtmB1 ILE 220 HB 0.14 -0.23 0.13 -0.04 1.89 1.88 2wtmB1 ILE 220 HG12 0.07 0.03 -0.24 -0.04 1.49 1.32 2wtmB1 ILE 220 HG13 -0.03 -0.07 -0.16 -0.04 1.21 0.90 2wtmB1 ILE 220 HG23 0.09 0.02 -0.07 -0.04 0.93 0.92 2wtmB1 ILE 220 HD13 -0.04 0.04 -0.33 -0.04 0.88 0.51 2wtmB1 PRO 221 HA -0.04 -0.06 0.42 -0.51 4.44 4.26 2wtmB1 PRO 221 HB2 -0.04 0.05 0.06 -0.04 2.28 2.31 2wtmB1 PRO 221 HB3 -0.03 0.06 0.08 -0.04 2.02 2.08 2wtmB1 PRO 221 HG2 -0.05 0.09 0.08 -0.04 2.03 2.11 2wtmB1 PRO 221 HG3 -0.03 0.09 0.03 -0.04 2.03 2.07 2wtmB1 PRO 221 HD2 -0.08 0.07 0.19 -0.04 3.68 3.81 2wtmB1 PRO 221 HD3 -0.03 0.39 0.30 -0.04 3.65 4.27 2wtmB1 GLY 222 H -0.01 0.11 0.17 -0.55 8.43 8.15 2wtmB1 GLY 222 HA2 0.06 0.06 0.31 -0.51 4.01 3.93 2wtmB1 GLY 222 HA3 0.11 0.16 0.40 -0.51 4.01 4.17 2wtmB1 ASP 223 H 0.09 0.23 -0.15 -0.55 8.40 8.02 2wtmB1 ASP 223 HA 0.12 0.19 0.34 -0.75 4.63 4.53 2wtmB1 ASP 223 HB2 0.19 0.21 -0.17 -0.04 2.71 2.89 2wtmB1 ASP 223 HB3 0.18 0.03 -0.00 -0.04 2.70 2.87 2wtmB1 THR 224 H -0.12 -0.11 0.17 -0.55 8.28 7.67 2wtmB1 THR 224 HA -0.01 0.36 0.27 -0.75 4.39 4.26 2wtmB1 THR 224 HB -0.08 -0.03 0.21 -0.04 4.32 4.38 2wtmB1 THR 224 HG23 -0.24 0.09 0.04 -0.04 1.22 1.07 2wtmB1 HIS 225 H 0.01 0.17 0.24 -0.55 8.41 8.29 2wtmB1 HIS 225 HA -0.21 0.14 0.39 -0.75 4.63 4.20 2wtmB1 HIS 225 HB2 -0.07 -0.15 0.24 -0.04 3.26 3.25 2wtmB1 HIS 225 HB3 -0.12 0.05 0.14 -0.04 3.20 3.23 2wtmB1 HIS 225 HD2 -0.04 0.02 -0.02 -0.04 6.97 6.89 2wtmB1 HIS 225 HE1 -0.24 0.30 0.12 -0.04 7.75 7.87 2wtmB1 CYS 226 H -0.29 0.02 -0.14 -0.55 8.50 7.55 2wtmB1 CYS 226 HA -1.04 0.27 0.78 -0.75 4.58 3.84 2wtmB1 CYS 226 HB2 -0.39 0.00 0.02 -0.04 2.97 2.57 2wtmB1 CYS 226 HB3 -1.12 0.03 0.14 -0.04 2.97 1.98 2wtmB1 TYR 227 H -0.47 0.25 -0.48 -0.55 8.29 7.04 2wtmB1 TYR 227 HA -0.09 -0.06 0.23 -0.75 4.56 3.89 2wtmB1 TYR 227 HB2 -0.09 0.18 -0.01 -0.04 3.06 3.10 2wtmB1 TYR 227 HB3 -0.03 -0.06 -0.12 -0.04 2.98 2.73 2wtmB1 TYR 227 HD2 -0.08 -0.01 -0.16 -0.04 7.15 6.86 2wtmB1 TYR 227 HE2 -0.04 -0.05 -0.11 -0.04 6.85 6.61 2wtmB1 ASP 228 H -0.23 -0.07 -0.08 -0.55 8.40 7.47 2wtmB1 ASP 228 HA -0.09 0.18 0.33 -0.75 4.63 4.29 2wtmB1 ASP 228 HB2 -0.49 -0.06 0.06 -0.04 2.71 2.17 2wtmB1 ASP 228 HB3 -0.10 0.14 0.00 -0.04 2.70 2.70 2wtmB1 HIS 229 H -0.26 -0.17 -0.22 -0.55 8.41 7.21 2wtmB1 HIS 229 HA -0.15 0.31 0.80 -0.75 4.63 4.83 2wtmB1 HIS 229 HB2 -0.01 -0.05 -0.08 -0.04 3.26 3.09 2wtmB1 HIS 229 HB3 -0.28 0.11 -0.02 -0.04 3.20 2.98 2wtmB1 HIS 229 HD2 -0.05 0.11 -0.22 -0.04 6.97 6.77 2wtmB1 HIS 229 HE1 0.01 0.08 0.03 -0.04 7.75 7.83 2wtmB1 HIS 230 H 0.11 -0.07 -0.15 -0.55 8.41 7.76 2wtmB1 HIS 230 HA 0.04 0.25 0.74 -0.75 4.63 4.91 2wtmB1 HIS 230 HB2 0.07 -0.05 0.02 -0.04 3.26 3.26 2wtmB1 HIS 230 HB3 0.03 -0.05 0.17 -0.04 3.20 3.30 2wtmB1 HIS 230 HD2 0.11 -0.01 -0.17 -0.04 6.97 6.85 2wtmB1 HIS 230 HE1 0.02 0.03 -0.01 -0.04 7.75 7.75 2wtmB1 LEU 231 H 0.05 0.35 -0.12 -0.55 8.37 8.10 2wtmB1 LEU 231 HA -0.01 0.01 0.43 -0.75 4.35 4.02 2wtmB1 LEU 231 HB2 0.06 0.23 0.14 -0.04 1.64 2.03 2wtmB1 LEU 231 HB3 0.02 0.04 0.05 -0.04 1.64 1.71 2wtmB1 LEU 231 HG -0.01 0.01 -0.15 -0.04 1.64 1.45 2wtmB1 LEU 231 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 2wtmB1 LEU 231 HD23 0.03 0.05 -0.13 -0.04 0.89 0.80 2wtmB1 GLU 232 H 0.04 0.14 -0.32 -0.55 8.60 7.92 2wtmB1 GLU 232 HA -0.01 0.10 0.40 -0.75 4.29 4.03 2wtmB1 GLU 232 HB2 0.01 0.08 0.06 -0.04 2.09 2.20 2wtmB1 GLU 232 HB3 0.02 0.02 0.04 -0.04 1.99 2.04 2wtmB1 GLU 232 HG2 0.05 0.05 -0.28 -0.04 2.34 2.12 2wtmB1 GLU 232 HG3 0.05 0.08 -0.05 -0.04 2.34 2.39 2wtmB1 LEU 233 H 0.04 0.33 -0.27 -0.55 8.37 7.92 2wtmB1 LEU 233 HA -0.02 0.13 0.59 -0.75 4.35 4.29 2wtmB1 LEU 233 HB2 0.00 0.06 0.10 -0.04 1.64 1.76 2wtmB1 LEU 233 HB3 -0.03 0.03 0.03 -0.04 1.64 1.63 2wtmB1 LEU 233 HG 0.02 -0.07 0.04 -0.04 1.64 1.59 2wtmB1 LEU 233 HD13 -0.18 0.01 0.04 -0.04 0.93 0.76 2wtmB1 LEU 233 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 2wtmB1 VAL 234 H -0.10 0.22 -0.17 -0.55 8.24 7.65 2wtmB1 VAL 234 HA -0.17 0.06 0.47 -0.75 4.13 3.73 2wtmB1 VAL 234 HB -0.27 0.19 0.16 -0.04 2.12 2.17 2wtmB1 VAL 234 HG13 -0.35 0.00 -0.17 -0.04 0.97 0.41 2wtmB1 VAL 234 HG23 -0.88 -0.01 -0.06 -0.04 0.95 -0.04 2wtmB1 THR 235 H -0.08 0.50 -0.03 -0.55 8.28 8.12 2wtmB1 THR 235 HA -0.05 0.04 0.42 -0.75 4.39 4.04 2wtmB1 THR 235 HB -0.03 0.05 -0.01 -0.04 4.32 4.29 2wtmB1 THR 235 HG23 -0.04 0.02 -0.17 -0.04 1.22 0.98 2wtmB1 GLU 236 H -0.03 0.45 -0.28 -0.55 8.60 8.19 2wtmB1 GLU 236 HA -0.01 0.06 0.48 -0.75 4.29 4.07 2wtmB1 GLU 236 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 2wtmB1 GLU 236 HB3 -0.02 0.04 0.13 -0.04 1.99 2.10 2wtmB1 GLU 236 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.29 2wtmB1 GLU 236 HG3 -0.00 -0.01 -0.12 -0.04 2.34 2.17 2wtmB1 ALA 237 H -0.03 0.43 -0.26 -0.55 8.40 7.98 2wtmB1 ALA 237 HA 0.01 0.03 0.34 -0.75 4.34 3.96 2wtmB1 ALA 237 HB3 -0.04 0.02 0.04 -0.04 1.41 1.40 2wtmB1 VAL 238 H -0.03 0.49 -0.14 -0.55 8.24 8.01 2wtmB1 VAL 238 HA 0.04 0.04 0.46 -0.75 4.13 3.91 2wtmB1 VAL 238 HB -0.03 0.07 0.12 -0.04 2.12 2.24 2wtmB1 VAL 238 HG13 0.00 0.00 -0.17 -0.04 0.97 0.77 2wtmB1 VAL 238 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.83 2wtmB1 LYS 239 H -0.00 0.66 -0.16 -0.55 8.42 8.37 2wtmB1 LYS 239 HA -0.01 0.06 0.38 -0.75 4.32 4.00 2wtmB1 LYS 239 HB2 -0.01 0.02 0.07 -0.04 1.87 1.90 2wtmB1 LYS 239 HB3 -0.00 0.08 0.16 -0.04 1.79 1.98 2wtmB1 LYS 239 HG2 -0.01 -0.04 -0.24 -0.04 1.46 1.13 2wtmB1 LYS 239 HG3 -0.02 0.05 -0.01 -0.04 1.46 1.44 2wtmB1 LYS 239 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.58 2wtmB1 LYS 239 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2wtmB1 LYS 239 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2wtmB1 LYS 239 HE3 -0.01 0.06 -0.05 -0.04 2.99 2.94 2wtmB1 GLU 240 H 0.03 0.52 -0.14 -0.55 8.60 8.46 2wtmB1 GLU 240 HA 0.01 0.00 0.28 -0.75 4.29 3.83 2wtmB1 GLU 240 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 2wtmB1 GLU 240 HB3 0.04 0.00 0.15 -0.04 1.99 2.15 2wtmB1 GLU 240 HG2 0.06 0.03 -0.27 -0.04 2.34 2.13 2wtmB1 GLU 240 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 2wtmB1 PHE 241 H 0.17 0.54 -0.18 -0.55 8.34 8.32 2wtmB1 PHE 241 HA -0.01 0.03 0.38 -0.75 4.62 4.27 2wtmB1 PHE 241 HB2 -0.01 -0.01 0.07 -0.04 3.15 3.15 2wtmB1 PHE 241 HB3 -0.03 0.07 0.12 -0.04 3.06 3.18 2wtmB1 PHE 241 HD2 -0.02 -0.01 -0.13 -0.04 7.28 7.08 2wtmB1 PHE 241 HE2 0.03 0.01 -0.22 -0.04 7.38 7.15 2wtmB1 PHE 241 HZ 0.06 0.09 -0.43 -0.04 7.32 7.00 2wtmB1 MET 242 H 0.07 0.61 -0.17 -0.55 8.47 8.44 2wtmB1 MET 242 HA -0.32 0.03 0.42 -0.75 4.52 3.89 2wtmB1 MET 242 HB2 -0.05 0.14 0.11 -0.04 2.15 2.31 2wtmB1 MET 242 HB3 -0.18 0.00 -0.02 -0.04 2.03 1.79 2wtmB1 MET 242 HG2 0.15 -0.02 -0.05 -0.04 2.63 2.68 2wtmB1 MET 242 HG3 -0.06 -0.05 -0.09 -0.04 2.56 2.31 2wtmB1 MET 242 HE3 -0.83 0.00 -0.11 -0.04 2.10 1.13 2wtmB1 LEU 243 H -0.05 0.54 -0.17 -0.55 8.37 8.14 2wtmB1 LEU 243 HA -0.07 0.07 0.44 -0.75 4.35 4.04 2wtmB1 LEU 243 HB2 -0.03 0.05 0.16 -0.04 1.64 1.79 2wtmB1 LEU 243 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.55 2wtmB1 LEU 243 HG -0.03 0.03 0.04 -0.04 1.64 1.64 2wtmB1 LEU 243 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 2wtmB1 LEU 243 HD23 -0.03 0.00 0.03 -0.04 0.89 0.85 2wtmB1 GLU 244 H -0.08 0.43 -0.19 -0.55 8.60 8.22 2wtmB1 GLU 244 HA -0.06 0.00 0.44 -0.75 4.29 3.92 2wtmB1 GLU 244 HB2 -0.04 -0.03 0.12 -0.04 2.09 2.10 2wtmB1 GLU 244 HB3 -0.17 0.21 0.14 -0.04 1.99 2.13 2wtmB1 GLU 244 HG2 -0.09 0.04 -0.23 -0.04 2.34 2.02 2wtmB1 GLU 244 HG3 -0.04 -0.05 0.02 -0.04 2.34 2.23 2wtmB1 GLN 245 H -0.28 0.37 -0.23 -0.55 8.47 7.78 2wtmB1 GLN 245 HA -0.11 0.06 0.52 -0.75 4.36 4.07 2wtmB1 GLN 245 HB2 -0.25 0.01 0.03 -0.04 2.15 1.91 2wtmB1 GLN 245 HB3 0.07 0.01 -0.03 -0.04 2.02 2.03 2wtmB1 GLN 245 HG2 -0.97 0.28 0.00 -0.04 2.40 1.67 2wtmB1 GLN 245 HG3 -0.53 -0.08 -0.08 -0.04 2.39 1.66 2wtmB1 GLN 245 HE21 -0.24 -0.05 -0.08 -0.04 6.97 6.56 2wtmB1 GLN 245 HE22 -0.98 0.11 -0.02 -0.04 7.69 6.76 2wtmB1 ILE 246 H -0.11 0.59 -0.06 -0.55 8.25 8.12 2wtmB1 ILE 246 HA 0.07 0.10 0.48 -0.75 4.18 4.08 2wtmB1 ILE 246 HB 0.02 -0.03 0.11 -0.04 1.89 1.94 2wtmB1 ILE 246 HG12 -0.07 0.10 0.11 -0.04 1.49 1.59 2wtmB1 ILE 246 HG13 -0.03 0.01 -0.16 -0.04 1.21 0.99 2wtmB1 ILE 246 HG23 -0.09 0.03 -0.01 -0.04 0.93 0.82 2wtmB1 ILE 246 HD13 -0.03 -0.04 -0.03 -0.04 0.88 0.74 2wtmB1 ALA 247 H -0.04 0.31 -0.46 -0.55 8.40 7.66 2wtmB1 ALA 247 HA -0.01 0.03 0.59 -0.75 4.34 4.20 2wtmB1 ALA 247 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 2wtmB1 LYS 248 H -0.01 0.44 -0.47 -0.55 8.42 7.82 2wtmB1 LYS 248 HA -0.01 0.11 0.64 -0.75 4.32 4.31 2wtmB1 LYS 248 HB2 -0.00 0.08 0.12 -0.04 1.87 2.03 2wtmB1 LYS 248 HB3 -0.01 -0.08 0.08 -0.04 1.79 1.75 2wtmB1 LYS 248 HG2 -0.02 -0.07 -0.04 -0.04 1.46 1.28 2wtmB1 LYS 248 HG3 -0.03 0.27 0.14 -0.04 1.46 1.80 2wtmB1 LYS 248 HD2 -0.02 0.02 0.06 -0.04 1.69 1.71 2wtmB1 LYS 248 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.58 2wtmB1 LYS 248 HE2 -0.03 -0.06 -0.05 -0.04 2.99 2.81 2wtmB1 LYS 248 HE3 -0.08 0.03 -0.11 -0.04 2.99 2.79