============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 15 1.040 24.630 39.327 -57.344 -99.200 -91.000 TRP6 15 1.020 23.304 41.160 -56.638 -99.200 -91.000 TYR 32 0.840 24.685 38.563 -30.976 -99.200 -91.000 HIS 37 0.900 10.168 34.626 -45.218 -99.200 -91.000 HIS 42 0.900 9.674 29.073 -55.498 -99.200 -91.000 TYR 59 0.840 10.893 46.602 -52.178 -99.200 -91.000 HIS 60 0.900 16.292 45.289 -49.843 -99.200 -91.000 TRP 66 1.040 16.962 50.806 -46.760 -99.200 -91.000 TRP6 66 1.020 16.250 48.581 -46.361 -99.200 -91.000 TYR 71 0.840 17.774 40.583 -46.753 -99.200 -91.000 PHE 73 1.000 27.963 36.918 -47.532 -99.200 -91.000 TYR 82 0.840 23.048 34.296 -56.423 -99.200 -91.000 TRP 87 1.040 32.411 37.294 -45.431 -99.200 -91.000 TRP6 87 1.020 31.035 35.982 -44.055 -99.200 -91.000 HIS 93 0.900 20.830 42.252 -40.888 -99.200 -91.000 TRP 98 1.040 18.898 42.468 -32.285 -99.200 -91.000 TRP6 98 1.020 20.355 40.758 -31.557 -99.200 -91.000 PHE 107 1.000 18.200 30.039 -46.061 -99.200 -91.000 TYR 111 0.840 12.302 29.547 -48.300 -99.200 -91.000 TYR 141 0.840 28.498 30.666 -36.303 -99.200 -91.000 HIS 146 0.900 13.834 39.863 -39.863 -99.200 -91.000 TYR 160 0.840 11.932 30.495 -35.240 -99.200 -91.000 TRP 166 1.040 20.704 25.118 -38.997 -99.200 -91.000 TRP6 166 1.020 21.177 26.982 -40.389 -99.200 -91.000 HIS 168 0.900 28.226 27.479 -34.111 -99.200 -91.000 TYR 169 0.840 17.567 29.249 -32.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nnoA1 GLU 1 HA -0.01 -0.08 0.16 -0.75 4.29 3.60 3nnoA1 GLU 1 HB2 -0.03 0.11 0.10 -0.04 2.09 2.23 3nnoA1 GLU 1 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.97 3nnoA1 GLU 1 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 3nnoA1 GLU 1 HG3 -0.03 0.09 0.03 -0.04 2.34 2.39 3nnoA1 ASP 2 H -0.03 0.19 0.06 -0.55 8.40 8.08 3nnoA1 ASP 2 HA -0.02 0.12 0.82 -0.75 4.63 4.81 3nnoA1 ASP 2 HB2 -0.03 0.10 0.17 -0.04 2.71 2.91 3nnoA1 ASP 2 HB3 -0.02 -0.05 0.05 -0.04 2.70 2.64 3nnoA1 PRO 3 HA -0.01 0.08 0.24 -0.51 4.44 4.23 3nnoA1 PRO 3 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.23 3nnoA1 PRO 3 HB3 -0.00 -0.04 0.06 -0.04 2.02 1.99 3nnoA1 PRO 3 HG2 -0.01 -0.04 0.08 -0.04 2.03 2.02 3nnoA1 PRO 3 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 3nnoA1 PRO 3 HD2 -0.01 0.01 0.22 -0.04 3.68 3.86 3nnoA1 PRO 3 HD3 -0.01 0.48 0.31 -0.04 3.65 4.39 3nnoA1 PRO 4 HA -0.01 -0.12 0.43 -0.51 4.44 4.22 3nnoA1 PRO 4 HB2 -0.02 0.07 0.08 -0.04 2.28 2.37 3nnoA1 PRO 4 HB3 -0.02 -0.02 0.06 -0.04 2.02 2.00 3nnoA1 PRO 4 HG2 -0.02 0.02 0.01 -0.04 2.03 2.01 3nnoA1 PRO 4 HG3 -0.01 -0.03 0.04 -0.04 2.03 1.99 3nnoA1 PRO 4 HD2 -0.02 0.05 -0.39 -0.04 3.68 3.28 3nnoA1 PRO 4 HD3 -0.01 0.04 0.02 -0.04 3.65 3.66 3nnoA1 ALA 5 H -0.00 -0.03 0.23 -0.55 8.40 8.05 3nnoA1 ALA 5 HA -0.00 0.14 0.45 -0.75 4.34 4.18 3nnoA1 ALA 5 HB3 0.01 -0.02 0.13 -0.04 1.41 1.49 3nnoA1 CYS 6 H 0.02 0.17 0.20 -0.55 8.50 8.35 3nnoA1 CYS 6 HA -0.00 0.11 0.86 -0.75 4.58 4.78 3nnoA1 CYS 6 HB2 -0.03 0.18 -0.28 -0.04 2.97 2.80 3nnoA1 CYS 6 HB3 -0.00 -0.05 -0.05 -0.04 2.97 2.82 3nnoA1 GLY 7 H -0.01 0.11 0.09 -0.55 8.43 8.07 3nnoA1 GLY 7 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 3nnoA1 GLY 7 HA3 -0.00 0.06 0.28 -0.51 4.01 3.84 3nnoA1 SER 8 H -0.04 0.13 0.02 -0.55 8.46 8.02 3nnoA1 SER 8 HA -0.01 0.25 0.85 -0.75 4.49 4.82 3nnoA1 SER 8 HB2 -0.03 -0.04 0.17 -0.04 3.95 4.01 3nnoA1 SER 8 HB3 -0.03 -0.00 0.12 -0.04 3.93 3.98 3nnoA1 ILE 9 H 0.00 0.32 -0.17 -0.55 8.25 7.85 3nnoA1 ILE 9 HA -0.06 0.14 0.68 -0.75 4.18 4.18 3nnoA1 ILE 9 HB 0.07 0.06 0.04 -0.04 1.89 2.02 3nnoA1 ILE 9 HG12 -0.11 -0.02 -0.14 -0.04 1.49 1.18 3nnoA1 ILE 9 HG13 -0.07 -0.14 -0.21 -0.04 1.21 0.75 3nnoA1 ILE 9 HG23 0.15 -0.02 -0.32 -0.04 0.93 0.70 3nnoA1 ILE 9 HD13 0.05 0.06 -0.07 -0.04 0.88 0.88 3nnoA1 VAL 10 H -0.18 0.73 0.38 -0.55 8.24 8.63 3nnoA1 VAL 10 HA -0.03 0.13 0.68 -0.75 4.13 4.16 3nnoA1 VAL 10 HB -0.53 -0.10 0.21 -0.04 2.12 1.67 3nnoA1 VAL 10 HG13 0.10 0.02 -0.10 -0.04 0.97 0.96 3nnoA1 VAL 10 HG23 -0.44 0.01 -0.00 -0.04 0.95 0.48 3nnoA1 PRO 11 HA 0.10 0.10 0.44 -0.51 4.44 4.56 3nnoA1 PRO 11 HB2 -0.00 -0.14 0.02 -0.04 2.28 2.12 3nnoA1 PRO 11 HB3 0.02 0.08 0.12 -0.04 2.02 2.21 3nnoA1 PRO 11 HG2 0.02 0.04 0.11 -0.04 2.03 2.15 3nnoA1 PRO 11 HG3 0.04 0.16 0.11 -0.04 2.03 2.30 3nnoA1 PRO 11 HD2 0.04 0.01 0.23 -0.04 3.68 3.91 3nnoA1 PRO 11 HD3 0.02 0.34 0.44 -0.04 3.65 4.41 3nnoA1 ARG 12 H -0.02 0.21 0.18 -0.55 8.46 8.28 3nnoA1 ARG 12 HA -0.89 0.12 0.34 -0.75 4.34 3.16 3nnoA1 ARG 12 HB2 -0.23 -0.04 0.09 -0.04 1.90 1.68 3nnoA1 ARG 12 HB3 -0.51 0.05 0.03 -0.04 1.80 1.33 3nnoA1 ARG 12 HG2 0.00 0.22 0.07 -0.04 1.67 1.92 3nnoA1 ARG 12 HG3 -0.02 -0.12 0.14 -0.04 1.67 1.63 3nnoA1 ARG 12 HD2 -0.02 0.14 -0.00 -0.04 3.22 3.29 3nnoA1 ARG 12 HD3 -0.07 -0.06 0.02 -0.04 3.22 3.07 3nnoA1 ARG 13 H -0.15 0.10 -0.13 -0.55 8.46 7.72 3nnoA1 ARG 13 HA -0.19 0.10 0.37 -0.75 4.34 3.87 3nnoA1 ARG 13 HB2 -0.08 -0.01 0.10 -0.04 1.90 1.87 3nnoA1 ARG 13 HB3 -0.06 0.02 -0.01 -0.04 1.80 1.71 3nnoA1 ARG 13 HG2 -0.07 0.02 0.06 -0.04 1.67 1.64 3nnoA1 ARG 13 HG3 -0.06 0.02 0.03 -0.04 1.67 1.62 3nnoA1 ARG 13 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.12 3nnoA1 ARG 13 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 3nnoA1 GLU 14 H -0.07 0.24 -0.41 -0.55 8.60 7.81 3nnoA1 GLU 14 HA 0.02 0.05 0.31 -0.75 4.29 3.92 3nnoA1 GLU 14 HB2 0.03 -0.06 0.10 -0.04 2.09 2.12 3nnoA1 GLU 14 HB3 0.12 0.07 0.03 -0.04 1.99 2.17 3nnoA1 GLU 14 HG2 0.10 -0.02 -0.04 -0.04 2.34 2.35 3nnoA1 GLU 14 HG3 0.05 -0.00 0.07 -0.04 2.34 2.41 3nnoA1 TRP 15 H -0.15 0.31 -0.16 -0.55 7.97 7.42 3nnoA1 TRP 15 HA 0.09 0.17 0.92 -0.75 4.62 5.05 3nnoA1 TRP 15 HB2 0.12 0.07 0.20 -0.04 3.23 3.58 3nnoA1 TRP 15 HB3 0.27 -0.09 0.03 -0.04 3.23 3.39 3nnoA1 TRP 15 HD1 0.14 0.00 -0.19 -0.04 7.22 7.13 3nnoA1 TRP 15 HE1 0.11 0.12 -0.05 -0.04 10.20 10.34 3nnoA1 TRP 15 HE3 0.04 0.07 -0.23 -0.04 7.59 7.43 3nnoA1 TRP 15 HZ2 0.05 0.27 0.06 -0.04 7.44 7.78 3nnoA1 TRP 15 HZ3 0.03 -0.02 -0.24 -0.04 7.13 6.85 3nnoA1 TRP 15 HH2 0.05 -0.07 -0.04 -0.04 7.19 7.09 3nnoA1 ARG 16 H -0.17 0.28 -0.40 -0.55 8.46 7.62 3nnoA1 ARG 16 HA -0.12 0.08 0.28 -0.75 4.34 3.83 3nnoA1 ARG 16 HB2 0.07 0.18 0.11 -0.04 1.90 2.22 3nnoA1 ARG 16 HB3 -0.00 -0.07 0.14 -0.04 1.80 1.84 3nnoA1 ARG 16 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.59 3nnoA1 ARG 16 HG3 0.04 0.07 -0.30 -0.04 1.67 1.44 3nnoA1 ARG 16 HD2 0.07 0.01 -0.10 -0.04 3.22 3.15 3nnoA1 ARG 16 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 3nnoA1 ALA 17 H -0.62 0.27 -0.02 -0.55 8.40 7.49 3nnoA1 ALA 17 HA -0.27 0.05 0.47 -0.75 4.34 3.84 3nnoA1 ALA 17 HB3 -1.32 -0.02 -0.00 -0.04 1.41 0.02 3nnoA1 LEU 18 H -0.04 0.06 0.13 -0.55 8.37 7.97 3nnoA1 LEU 18 HA -0.05 0.04 0.55 -0.75 4.35 4.13 3nnoA1 LEU 18 HB2 0.02 -0.07 0.06 -0.04 1.64 1.60 3nnoA1 LEU 18 HB3 -0.00 0.15 0.00 -0.04 1.64 1.75 3nnoA1 LEU 18 HG 0.01 0.03 0.03 -0.04 1.64 1.66 3nnoA1 LEU 18 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 3nnoA1 LEU 18 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 3nnoA1 ALA 19 H -0.03 0.06 0.11 -0.55 8.40 7.99 3nnoA1 ALA 19 HA -0.05 0.00 0.43 -0.75 4.34 3.97 3nnoA1 ALA 19 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 3nnoA1 SER 20 H -0.02 0.05 0.16 -0.55 8.46 8.11 3nnoA1 SER 20 HA 0.02 0.22 0.75 -0.75 4.49 4.73 3nnoA1 SER 20 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 3nnoA1 SER 20 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 3nnoA1 GLU 21 H 0.03 0.40 0.23 -0.55 8.60 8.72 3nnoA1 GLU 21 HA 0.01 0.18 0.78 -0.75 4.29 4.51 3nnoA1 GLU 21 HB2 0.03 -0.01 0.10 -0.04 2.09 2.18 3nnoA1 GLU 21 HB3 0.02 -0.05 0.12 -0.04 1.99 2.04 3nnoA1 GLU 21 HG2 0.02 0.12 -0.14 -0.04 2.34 2.30 3nnoA1 GLU 21 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.27 3nnoA1 CYS 22 H 0.02 -0.01 -0.01 -0.55 8.50 7.95 3nnoA1 CYS 22 HA 0.01 -0.00 0.37 -0.75 4.58 4.20 3nnoA1 CYS 22 HB2 0.01 0.03 0.01 -0.04 2.97 2.98 3nnoA1 CYS 22 HB3 -0.01 0.08 0.01 -0.04 2.97 3.01 3nnoA1 ARG 23 H -0.00 -0.01 0.22 -0.55 8.46 8.12 3nnoA1 ARG 23 HA 0.00 0.27 0.96 -0.75 4.34 4.82 3nnoA1 ARG 23 HB2 0.00 -0.04 0.05 -0.04 1.90 1.87 3nnoA1 ARG 23 HB3 0.00 -0.02 0.07 -0.04 1.80 1.81 3nnoA1 ARG 23 HG2 0.01 0.20 -0.25 -0.04 1.67 1.58 3nnoA1 ARG 23 HG3 0.00 -0.05 -0.03 -0.04 1.67 1.55 3nnoA1 ARG 23 HD2 0.00 -0.07 -0.04 -0.04 3.22 3.08 3nnoA1 ARG 23 HD3 0.01 0.10 -0.07 -0.04 3.22 3.22 3nnoA1 GLU 24 H -0.01 -0.04 0.14 -0.55 8.60 8.15 3nnoA1 GLU 24 HA 0.00 0.05 0.48 -0.75 4.29 4.07 3nnoA1 GLU 24 HB2 -0.02 -0.02 0.14 -0.04 2.09 2.16 3nnoA1 GLU 24 HB3 -0.01 0.14 0.06 -0.04 1.99 2.15 3nnoA1 GLU 24 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 3nnoA1 GLU 24 HG3 -0.01 -0.11 0.10 -0.04 2.34 2.28 3nnoA1 ARG 25 H 0.01 0.07 0.23 -0.55 8.46 8.23 3nnoA1 ARG 25 HA 0.03 0.28 0.95 -0.75 4.34 4.84 3nnoA1 ARG 25 HB2 0.02 -0.09 0.10 -0.04 1.90 1.89 3nnoA1 ARG 25 HB3 0.03 0.11 0.11 -0.04 1.80 2.01 3nnoA1 ARG 25 HG2 0.03 0.04 -0.04 -0.04 1.67 1.66 3nnoA1 ARG 25 HG3 0.02 0.05 -0.10 -0.04 1.67 1.60 3nnoA1 ARG 25 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 3nnoA1 ARG 25 HD3 0.02 -0.04 0.01 -0.04 3.22 3.18 3nnoA1 LEU 26 H 0.05 0.61 0.26 -0.55 8.37 8.74 3nnoA1 LEU 26 HA 0.05 0.10 0.73 -0.75 4.35 4.48 3nnoA1 LEU 26 HB2 0.07 -0.03 -0.32 -0.04 1.64 1.32 3nnoA1 LEU 26 HB3 0.10 0.06 -0.15 -0.04 1.64 1.60 3nnoA1 LEU 26 HG 0.12 0.02 -0.19 -0.04 1.64 1.55 3nnoA1 LEU 26 HD13 0.08 0.01 -0.10 -0.04 0.93 0.88 3nnoA1 LEU 26 HD23 0.12 0.05 -0.33 -0.04 0.89 0.69 3nnoA1 THR 27 H 0.05 0.17 0.10 -0.55 8.28 8.06 3nnoA1 THR 27 HA 0.03 0.01 0.46 -0.75 4.39 4.15 3nnoA1 THR 27 HB 0.03 0.02 0.07 -0.04 4.32 4.40 3nnoA1 THR 27 HG23 0.02 0.03 -0.05 -0.04 1.22 1.18 3nnoA1 ARG 28 H 0.03 0.08 0.20 -0.55 8.46 8.22 3nnoA1 ARG 28 HA 0.04 0.06 0.60 -0.75 4.34 4.28 3nnoA1 ARG 28 HB2 0.02 -0.08 0.14 -0.04 1.90 1.93 3nnoA1 ARG 28 HB3 0.00 0.20 0.10 -0.04 1.80 2.07 3nnoA1 ARG 28 HG2 0.05 0.01 0.05 -0.04 1.67 1.74 3nnoA1 ARG 28 HG3 0.06 0.09 -0.07 -0.04 1.67 1.71 3nnoA1 ARG 28 HD2 0.07 -0.05 -0.03 -0.04 3.22 3.16 3nnoA1 ARG 28 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 3nnoA1 PRO 29 HA 0.01 0.16 0.30 -0.51 4.44 4.41 3nnoA1 PRO 29 HB2 0.01 -0.06 -0.49 -0.04 2.28 1.70 3nnoA1 PRO 29 HB3 -0.01 0.18 -0.27 -0.04 2.02 1.87 3nnoA1 PRO 29 HG2 0.01 -0.05 -0.05 -0.04 2.03 1.90 3nnoA1 PRO 29 HG3 0.00 -0.03 -0.02 -0.04 2.03 1.94 3nnoA1 PRO 29 HD2 0.01 0.04 0.30 -0.04 3.68 3.99 3nnoA1 PRO 29 HD3 0.00 0.08 0.09 -0.04 3.65 3.78 3nnoA1 VAL 30 H 0.05 0.75 0.26 -0.55 8.24 8.75 3nnoA1 VAL 30 HA 0.08 0.15 0.60 -0.75 4.13 4.21 3nnoA1 VAL 30 HB 0.14 0.10 0.14 -0.04 2.12 2.46 3nnoA1 VAL 30 HG13 0.19 -0.03 -0.18 -0.04 0.97 0.91 3nnoA1 VAL 30 HG23 0.14 0.02 -0.15 -0.04 0.95 0.92 3nnoA1 ARG 31 H 0.06 0.28 0.25 -0.55 8.46 8.50 3nnoA1 ARG 31 HA -0.02 0.06 0.84 -0.75 4.34 4.47 3nnoA1 ARG 31 HB2 -0.11 0.03 0.04 -0.04 1.90 1.81 3nnoA1 ARG 31 HB3 -0.37 0.09 0.13 -0.04 1.80 1.61 3nnoA1 ARG 31 HG2 -0.77 -0.02 -0.06 -0.04 1.67 0.78 3nnoA1 ARG 31 HG3 -0.19 -0.03 0.02 -0.04 1.67 1.43 3nnoA1 ARG 31 HD2 -0.36 0.02 -0.02 -0.04 3.22 2.82 3nnoA1 ARG 31 HD3 -0.18 -0.01 -0.03 -0.04 3.22 2.97 3nnoA1 TYR 32 H 0.23 0.28 0.30 -0.55 8.29 8.55 3nnoA1 TYR 32 HA 0.25 0.37 1.26 -0.75 4.56 5.68 3nnoA1 TYR 32 HB2 0.38 -0.02 0.02 -0.04 3.06 3.41 3nnoA1 TYR 32 HB3 0.32 0.02 -0.04 -0.04 2.98 3.23 3nnoA1 TYR 32 HD2 0.25 0.15 -0.02 -0.04 7.15 7.48 3nnoA1 TYR 32 HE2 0.12 0.00 -0.04 -0.04 6.85 6.89 3nnoA1 VAL 33 H 0.34 0.95 0.43 -0.55 8.24 9.41 3nnoA1 VAL 33 HA 0.21 0.20 1.01 -0.75 4.13 4.80 3nnoA1 VAL 33 HB 0.28 -0.03 0.06 -0.04 2.12 2.39 3nnoA1 VAL 33 HG13 0.17 -0.03 -0.25 -0.04 0.97 0.82 3nnoA1 VAL 33 HG23 0.07 -0.01 -0.18 -0.04 0.95 0.80 3nnoA1 VAL 34 H 0.14 0.91 0.30 -0.55 8.24 9.05 3nnoA1 VAL 34 HA 0.07 0.35 1.09 -0.75 4.13 4.89 3nnoA1 VAL 34 HB 0.20 -0.10 -0.04 -0.04 2.12 2.13 3nnoA1 VAL 34 HG13 -0.07 0.01 -0.35 -0.04 0.97 0.53 3nnoA1 VAL 34 HG23 0.03 0.02 -0.27 -0.04 0.95 0.69 3nnoA1 VAL 35 H 0.08 0.68 0.28 -0.55 8.24 8.72 3nnoA1 VAL 35 HA 0.12 0.30 0.93 -0.75 4.13 4.72 3nnoA1 VAL 35 HB 0.03 0.00 0.09 -0.04 2.12 2.20 3nnoA1 VAL 35 HG13 0.12 -0.03 -0.15 -0.04 0.97 0.87 3nnoA1 VAL 35 HG23 0.16 0.01 -0.13 -0.04 0.95 0.94 3nnoA1 SER 36 H 0.13 0.51 0.40 -0.55 8.46 8.96 3nnoA1 SER 36 HA 0.20 0.06 0.88 -0.75 4.49 4.87 3nnoA1 SER 36 HB2 0.38 0.06 0.07 -0.04 3.95 4.42 3nnoA1 SER 36 HB3 0.08 0.09 -0.16 -0.04 3.93 3.90 3nnoA1 HIS 37 H 0.36 0.07 0.24 -0.55 8.41 8.54 3nnoA1 HIS 37 HA 0.18 0.25 0.98 -0.75 4.63 5.29 3nnoA1 HIS 37 HB2 0.30 0.10 0.16 -0.04 3.26 3.79 3nnoA1 HIS 37 HB3 0.24 0.15 0.09 -0.04 3.20 3.64 3nnoA1 HIS 37 HD2 0.14 0.06 0.15 -0.04 6.97 7.27 3nnoA1 HIS 37 HE1 0.00 0.00 -0.06 -0.04 7.75 7.65 3nnoA1 THR 38 H 0.11 0.69 0.39 -0.55 8.28 8.92 3nnoA1 THR 38 HA 0.10 0.13 0.58 -0.75 4.39 4.44 3nnoA1 THR 38 HB -0.00 0.03 0.47 -0.04 4.32 4.78 3nnoA1 THR 38 HG23 -0.08 -0.07 -0.05 -0.04 1.22 0.99 3nnoA1 ALA 39 H -0.51 0.39 0.08 -0.55 8.40 7.82 3nnoA1 ALA 39 HA -0.51 -0.12 0.25 -0.75 4.34 3.21 3nnoA1 ALA 39 HB3 -0.27 0.04 0.09 -0.04 1.41 1.22 3nnoA1 GLY 40 H -0.14 -0.10 -0.61 -0.55 8.43 7.04 3nnoA1 GLY 40 HA2 -0.13 0.22 0.71 -0.51 4.01 4.30 3nnoA1 GLY 40 HA3 -0.12 0.02 0.24 -0.51 4.01 3.65 3nnoA1 SER 41 H -0.11 0.12 0.07 -0.55 8.46 8.00 3nnoA1 SER 41 HA -0.13 0.05 0.36 -0.75 4.49 4.02 3nnoA1 SER 41 HB2 -0.11 -0.03 0.10 -0.04 3.95 3.86 3nnoA1 SER 41 HB3 -0.16 0.16 0.04 -0.04 3.93 3.92 3nnoA1 HIS 42 H -0.34 0.10 0.18 -0.55 8.41 7.80 3nnoA1 HIS 42 HA -0.04 0.31 0.89 -0.75 4.63 5.03 3nnoA1 HIS 42 HB2 0.02 0.00 0.19 -0.04 3.26 3.44 3nnoA1 HIS 42 HB3 -0.08 -0.06 0.16 -0.04 3.20 3.17 3nnoA1 HIS 42 HD2 0.00 -0.04 -0.24 -0.04 6.97 6.66 3nnoA1 HIS 42 HE1 -0.04 0.03 0.01 -0.04 7.75 7.71 3nnoA1 CYS 43 H 0.11 0.27 0.23 -0.55 8.50 8.57 3nnoA1 CYS 43 HA -0.01 0.18 0.64 -0.75 4.58 4.64 3nnoA1 CYS 43 HB2 -0.03 -0.17 -0.18 -0.04 2.97 2.55 3nnoA1 CYS 43 HB3 -0.06 0.22 -0.26 -0.04 2.97 2.83 3nnoA1 ASP 44 H 0.04 0.17 0.09 -0.55 8.40 8.15 3nnoA1 ASP 44 HA 0.07 0.14 0.69 -0.75 4.63 4.78 3nnoA1 ASP 44 HB2 0.06 0.13 0.14 -0.04 2.71 2.99 3nnoA1 ASP 44 HB3 0.10 0.00 -0.20 -0.04 2.70 2.57 3nnoA1 THR 45 H 0.03 0.06 0.08 -0.55 8.28 7.91 3nnoA1 THR 45 HA 0.04 0.39 0.83 -0.75 4.39 4.89 3nnoA1 THR 45 HB 0.03 0.15 0.15 -0.04 4.32 4.61 3nnoA1 THR 45 HG23 0.03 0.05 -0.15 -0.04 1.22 1.10 3nnoA1 PRO 46 HA 0.16 0.02 0.35 -0.51 4.44 4.46 3nnoA1 PRO 46 HB2 0.07 0.08 -0.03 -0.04 2.28 2.36 3nnoA1 PRO 46 HB3 0.08 0.09 0.08 -0.04 2.02 2.24 3nnoA1 PRO 46 HG2 0.04 0.10 0.08 -0.04 2.03 2.22 3nnoA1 PRO 46 HG3 0.05 0.11 0.07 -0.04 2.03 2.23 3nnoA1 PRO 46 HD2 0.04 0.13 0.24 -0.04 3.68 4.05 3nnoA1 PRO 46 HD3 0.05 0.24 0.20 -0.04 3.65 4.10 3nnoA1 ALA 47 H 0.05 0.04 -0.51 -0.55 8.40 7.43 3nnoA1 ALA 47 HA 0.06 0.19 0.47 -0.75 4.34 4.31 3nnoA1 ALA 47 HB3 0.03 0.02 0.05 -0.04 1.41 1.48 3nnoA1 SER 48 H 0.02 0.09 0.01 -0.55 8.46 8.03 3nnoA1 SER 48 HA -0.01 0.17 0.37 -0.75 4.49 4.26 3nnoA1 SER 48 HB2 -0.03 0.06 0.11 -0.04 3.95 4.05 3nnoA1 SER 48 HB3 -0.01 0.09 0.12 -0.04 3.93 4.08 3nnoA1 CYS 49 H -0.01 0.46 -0.21 -0.55 8.50 8.19 3nnoA1 CYS 49 HA -0.19 0.06 0.50 -0.75 4.58 4.20 3nnoA1 CYS 49 HB2 -0.02 0.10 -0.05 -0.04 2.97 2.96 3nnoA1 CYS 49 HB3 -0.54 0.04 -0.09 -0.04 2.97 2.34 3nnoA1 ALA 50 H 0.03 0.39 -0.17 -0.55 8.40 8.10 3nnoA1 ALA 50 HA 0.08 0.01 0.45 -0.75 4.34 4.13 3nnoA1 ALA 50 HB3 0.21 0.07 0.14 -0.04 1.41 1.80 3nnoA1 GLN 51 H 0.00 0.26 -0.33 -0.55 8.47 7.86 3nnoA1 GLN 51 HA 0.04 0.10 0.42 -0.75 4.36 4.17 3nnoA1 GLN 51 HB2 0.00 0.09 0.14 -0.04 2.15 2.35 3nnoA1 GLN 51 HB3 -0.04 0.29 0.16 -0.04 2.02 2.39 3nnoA1 GLN 51 HG2 -0.01 -0.03 0.01 -0.04 2.40 2.33 3nnoA1 GLN 51 HG3 -0.02 -0.04 -0.13 -0.04 2.39 2.15 3nnoA1 GLN 51 HE21 0.03 0.03 0.01 -0.04 6.97 6.99 3nnoA1 GLN 51 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 3nnoA1 GLN 52 H -0.13 0.34 -0.09 -0.55 8.47 8.05 3nnoA1 GLN 52 HA -0.11 -0.01 0.34 -0.75 4.36 3.83 3nnoA1 GLN 52 HB2 -0.19 -0.01 0.18 -0.04 2.15 2.08 3nnoA1 GLN 52 HB3 -0.21 -0.03 -0.08 -0.04 2.02 1.66 3nnoA1 GLN 52 HG2 -0.11 0.05 -0.12 -0.04 2.40 2.18 3nnoA1 GLN 52 HG3 -0.11 0.10 -0.17 -0.04 2.39 2.17 3nnoA1 GLN 52 HE21 -0.10 -0.02 0.03 -0.04 6.97 6.83 3nnoA1 GLN 52 HE22 -0.12 0.00 -0.01 -0.04 7.69 7.53 3nnoA1 ALA 53 H -0.41 0.66 -0.14 -0.55 8.40 7.96 3nnoA1 ALA 53 HA -0.51 -0.07 0.40 -0.75 4.34 3.40 3nnoA1 ALA 53 HB3 -1.29 0.07 0.06 -0.04 1.41 0.21 3nnoA1 GLN 54 H 0.01 0.52 -0.24 -0.55 8.47 8.21 3nnoA1 GLN 54 HA 0.40 -0.02 0.37 -0.75 4.36 4.36 3nnoA1 GLN 54 HB2 0.11 0.26 0.28 -0.04 2.15 2.76 3nnoA1 GLN 54 HB3 0.12 -0.10 -0.01 -0.04 2.02 1.99 3nnoA1 GLN 54 HG2 0.28 -0.08 0.03 -0.04 2.40 2.59 3nnoA1 GLN 54 HG3 0.43 0.25 0.07 -0.04 2.39 3.10 3nnoA1 GLN 54 HE21 0.06 -0.10 0.04 -0.04 6.97 6.94 3nnoA1 GLN 54 HE22 0.09 0.05 0.09 -0.04 7.69 7.87 3nnoA1 ASN 55 H -0.02 0.42 -0.05 -0.55 8.53 8.34 3nnoA1 ASN 55 HA 0.03 0.05 0.49 -0.75 4.76 4.58 3nnoA1 ASN 55 HB2 -0.06 0.03 0.08 -0.04 2.88 2.89 3nnoA1 ASN 55 HB3 -0.03 -0.03 0.06 -0.04 2.79 2.75 3nnoA1 ASN 55 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.88 3nnoA1 ASN 55 HD22 -0.06 -0.06 -0.01 -0.04 7.74 7.57 3nnoA1 VAL 56 H -0.08 0.58 -0.08 -0.55 8.24 8.12 3nnoA1 VAL 56 HA -0.09 0.04 0.51 -0.75 4.13 3.84 3nnoA1 VAL 56 HB -0.13 0.13 0.16 -0.04 2.12 2.24 3nnoA1 VAL 56 HG13 -0.11 -0.02 -0.05 -0.04 0.97 0.74 3nnoA1 VAL 56 HG23 -0.10 0.02 0.03 -0.04 0.95 0.86 3nnoA1 GLN 57 H 0.03 0.66 -0.03 -0.55 8.47 8.58 3nnoA1 GLN 57 HA 0.09 -0.06 0.43 -0.75 4.36 4.07 3nnoA1 GLN 57 HB2 0.36 -0.02 0.11 -0.04 2.15 2.56 3nnoA1 GLN 57 HB3 0.33 0.15 0.15 -0.04 2.02 2.61 3nnoA1 GLN 57 HG2 0.16 0.02 -0.38 -0.04 2.40 2.15 3nnoA1 GLN 57 HG3 0.22 -0.23 0.01 -0.04 2.39 2.35 3nnoA1 GLN 57 HE21 -0.01 0.37 -0.04 -0.04 6.97 7.24 3nnoA1 GLN 57 HE22 0.12 -0.13 -0.05 -0.04 7.69 7.59 3nnoA1 SER 58 H 0.10 0.76 -0.06 -0.55 8.46 8.72 3nnoA1 SER 58 HA 0.06 -0.01 0.47 -0.75 4.49 4.26 3nnoA1 SER 58 HB2 0.07 0.05 0.16 -0.04 3.95 4.20 3nnoA1 SER 58 HB3 0.06 0.01 0.31 -0.04 3.93 4.28 3nnoA1 TYR 59 H 0.12 0.81 -0.12 -0.55 8.29 8.55 3nnoA1 TYR 59 HA -0.04 -0.02 0.36 -0.75 4.56 4.10 3nnoA1 TYR 59 HB2 -0.05 -0.04 0.13 -0.04 3.06 3.06 3nnoA1 TYR 59 HB3 -0.08 0.14 0.22 -0.04 2.98 3.21 3nnoA1 TYR 59 HD2 -0.00 0.02 -0.02 -0.04 7.15 7.11 3nnoA1 TYR 59 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.79 3nnoA1 HIS 60 H 0.05 0.35 -0.35 -0.55 8.41 7.91 3nnoA1 HIS 60 HA -0.63 0.03 0.59 -0.75 4.63 3.87 3nnoA1 HIS 60 HB2 0.08 0.04 0.15 -0.04 3.26 3.49 3nnoA1 HIS 60 HB3 0.13 0.05 -0.07 -0.04 3.20 3.26 3nnoA1 HIS 60 HD2 -0.08 0.00 -0.11 -0.04 6.97 6.74 3nnoA1 HIS 60 HE1 -0.05 -0.04 0.03 -0.04 7.75 7.64 3nnoA1 VAL 61 H 0.05 0.70 -0.01 -0.55 8.24 8.43 3nnoA1 VAL 61 HA 0.03 0.25 0.51 -0.75 4.13 4.17 3nnoA1 VAL 61 HB 0.05 -0.03 0.11 -0.04 2.12 2.21 3nnoA1 VAL 61 HG13 0.03 0.03 -0.18 -0.04 0.97 0.81 3nnoA1 VAL 61 HG23 0.12 0.02 -0.27 -0.04 0.95 0.77 3nnoA1 ARG 62 H -0.03 0.53 0.17 -0.55 8.46 8.58 3nnoA1 ARG 62 HA -0.03 0.05 0.32 -0.75 4.34 3.93 3nnoA1 ARG 62 HB2 -0.01 0.28 0.17 -0.04 1.90 2.29 3nnoA1 ARG 62 HB3 -0.03 -0.03 -0.07 -0.04 1.80 1.63 3nnoA1 ARG 62 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 3nnoA1 ARG 62 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 3nnoA1 ARG 62 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.20 3nnoA1 ARG 62 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.11 3nnoA1 ASN 63 H -0.22 0.18 -0.25 -0.55 8.53 7.70 3nnoA1 ASN 63 HA -0.13 0.15 0.73 -0.75 4.76 4.75 3nnoA1 ASN 63 HB2 -0.59 0.37 0.22 -0.04 2.88 2.83 3nnoA1 ASN 63 HB3 -0.27 -0.05 -0.02 -0.04 2.79 2.41 3nnoA1 ASN 63 HD21 0.12 -0.05 -0.01 -0.04 7.03 7.05 3nnoA1 ASN 63 HD22 0.23 0.00 0.03 -0.04 7.74 7.96 3nnoA1 LEU 64 H -0.54 0.27 0.03 -0.55 8.37 7.59 3nnoA1 LEU 64 HA -0.40 0.10 0.71 -0.75 4.35 4.00 3nnoA1 LEU 64 HB2 -1.03 0.07 0.29 -0.04 1.64 0.92 3nnoA1 LEU 64 HB3 -1.70 -0.04 0.11 -0.04 1.64 -0.03 3nnoA1 LEU 64 HG -0.70 -0.02 0.08 -0.04 1.64 0.95 3nnoA1 LEU 64 HD13 -0.51 0.01 -0.04 -0.04 0.93 0.35 3nnoA1 LEU 64 HD23 -1.33 -0.01 0.03 -0.04 0.89 -0.46 3nnoA1 GLY 65 H -0.22 0.17 -0.39 -0.55 8.43 7.44 3nnoA1 GLY 65 HA2 -0.04 0.19 0.30 -0.51 4.01 3.95 3nnoA1 GLY 65 HA3 -0.04 -0.03 0.30 -0.51 4.01 3.73 3nnoA1 TRP 66 H -0.13 0.33 -0.16 -0.55 7.97 7.46 3nnoA1 TRP 66 HA -0.04 0.11 0.67 -0.75 4.62 4.60 3nnoA1 TRP 66 HB2 -0.05 0.03 -0.08 -0.04 3.23 3.09 3nnoA1 TRP 66 HB3 -0.05 -0.10 0.09 -0.04 3.23 3.13 3nnoA1 TRP 66 HD1 -0.06 0.10 -0.20 -0.04 7.22 7.01 3nnoA1 TRP 66 HE1 -0.08 -0.01 0.00 -0.04 10.20 10.07 3nnoA1 TRP 66 HE3 -0.38 -0.02 0.06 -0.04 7.59 7.22 3nnoA1 TRP 66 HZ2 -0.10 -0.03 0.01 -0.04 7.44 7.28 3nnoA1 TRP 66 HZ3 -0.94 -0.13 0.11 -0.04 7.13 6.14 3nnoA1 TRP 66 HH2 -0.21 -0.04 0.04 -0.04 7.19 6.94 3nnoA1 CYS 67 H 0.15 0.13 0.10 -0.55 8.50 8.34 3nnoA1 CYS 67 HA 0.08 0.18 0.30 -0.75 4.58 4.38 3nnoA1 CYS 67 HB2 0.04 -0.26 -0.11 -0.04 2.97 2.60 3nnoA1 CYS 67 HB3 0.04 0.10 -0.06 -0.04 2.97 3.01 3nnoA1 ASP 68 H 0.21 0.28 -0.29 -0.55 8.40 8.04 3nnoA1 ASP 68 HA 0.13 0.11 0.43 -0.75 4.63 4.54 3nnoA1 ASP 68 HB2 0.07 -0.06 -0.27 -0.04 2.71 2.41 3nnoA1 ASP 68 HB3 0.08 0.07 -0.19 -0.04 2.70 2.62 3nnoA1 VAL 69 H 0.23 0.13 0.04 -0.55 8.24 8.08 3nnoA1 VAL 69 HA 0.47 0.01 0.50 -0.75 4.13 4.36 3nnoA1 VAL 69 HB 0.30 0.01 0.11 -0.04 2.12 2.50 3nnoA1 VAL 69 HG13 0.26 0.06 -0.05 -0.04 0.97 1.19 3nnoA1 VAL 69 HG23 0.21 -0.06 -0.10 -0.04 0.95 0.97 3nnoA1 GLY 70 H 0.89 0.10 0.15 -0.55 8.43 9.03 3nnoA1 GLY 70 HA2 -0.05 0.11 0.30 -0.51 4.01 3.86 3nnoA1 GLY 70 HA3 -0.11 0.13 0.35 -0.51 4.01 3.86 3nnoA1 TYR 71 H 0.15 -0.04 -0.36 -0.55 8.29 7.49 3nnoA1 TYR 71 HA -0.02 0.15 0.65 -0.75 4.56 4.58 3nnoA1 TYR 71 HB2 0.03 -0.06 -0.13 -0.04 3.06 2.86 3nnoA1 TYR 71 HB3 -0.02 0.13 0.07 -0.04 2.98 3.12 3nnoA1 TYR 71 HD2 0.07 0.00 -0.15 -0.04 7.15 7.04 3nnoA1 TYR 71 HE2 0.19 0.04 -0.09 -0.04 6.85 6.95 3nnoA1 ASN 72 H -0.04 0.57 0.37 -0.55 8.53 8.88 3nnoA1 ASN 72 HA -0.28 0.03 0.75 -0.75 4.76 4.51 3nnoA1 ASN 72 HB2 -0.13 0.06 0.13 -0.04 2.88 2.90 3nnoA1 ASN 72 HB3 -0.43 0.05 -0.02 -0.04 2.79 2.35 3nnoA1 ASN 72 HD21 -0.01 0.19 0.01 -0.04 7.03 7.18 3nnoA1 ASN 72 HD22 -0.16 0.28 -0.03 -0.04 7.74 7.79 3nnoA1 PHE 73 H 0.00 0.40 0.29 -0.55 8.34 8.48 3nnoA1 PHE 73 HA -0.08 0.14 0.74 -0.75 4.62 4.67 3nnoA1 PHE 73 HB2 -0.21 -0.06 -0.06 -0.04 3.15 2.78 3nnoA1 PHE 73 HB3 -0.17 0.05 0.01 -0.04 3.06 2.91 3nnoA1 PHE 73 HD2 -0.33 0.03 -0.19 -0.04 7.28 6.74 3nnoA1 PHE 73 HE2 -1.30 0.02 -0.16 -0.04 7.38 5.91 3nnoA1 PHE 73 HZ -1.77 -0.01 -0.08 -0.04 7.32 5.42 3nnoA1 LEU 74 H 0.10 0.65 0.31 -0.55 8.37 8.88 3nnoA1 LEU 74 HA -0.15 0.32 0.92 -0.75 4.35 4.68 3nnoA1 LEU 74 HB2 -0.12 -0.01 0.05 -0.04 1.64 1.52 3nnoA1 LEU 74 HB3 -0.20 -0.01 0.00 -0.04 1.64 1.39 3nnoA1 LEU 74 HG -0.04 -0.01 -0.38 -0.04 1.64 1.18 3nnoA1 LEU 74 HD13 -0.18 0.01 -0.16 -0.04 0.93 0.56 3nnoA1 LEU 74 HD23 -0.15 0.00 -0.07 -0.04 0.89 0.64 3nnoA1 ILE 75 H -0.20 0.43 0.38 -0.55 8.25 8.31 3nnoA1 ILE 75 HA -0.09 0.25 1.06 -0.75 4.18 4.65 3nnoA1 ILE 75 HB -0.69 -0.14 0.08 -0.04 1.89 1.11 3nnoA1 ILE 75 HG12 -0.44 0.05 -0.33 -0.04 1.49 0.73 3nnoA1 ILE 75 HG13 -1.11 0.01 -0.23 -0.04 1.21 -0.15 3nnoA1 ILE 75 HG23 -0.27 0.04 -0.07 -0.04 0.93 0.59 3nnoA1 ILE 75 HD13 -0.23 0.04 -0.29 -0.04 0.88 0.35 3nnoA1 GLY 76 H 0.05 0.66 0.33 -0.55 8.43 8.92 3nnoA1 GLY 76 HA2 0.00 0.19 0.96 -0.51 4.01 4.65 3nnoA1 GLY 76 HA3 0.05 -0.03 0.39 -0.51 4.01 3.91 3nnoA1 GLU 77 H 0.08 0.36 0.30 -0.55 8.60 8.79 3nnoA1 GLU 77 HA 0.10 0.08 0.61 -0.75 4.29 4.32 3nnoA1 GLU 77 HB2 0.11 0.42 0.26 -0.04 2.09 2.85 3nnoA1 GLU 77 HB3 0.09 0.01 0.15 -0.04 1.99 2.20 3nnoA1 GLU 77 HG2 0.16 -0.02 0.08 -0.04 2.34 2.53 3nnoA1 GLU 77 HG3 0.22 0.05 0.13 -0.04 2.34 2.69 3nnoA1 ASP 78 H 0.07 -0.12 -0.19 -0.55 8.40 7.61 3nnoA1 ASP 78 HA 0.06 0.13 0.21 -0.75 4.63 4.28 3nnoA1 ASP 78 HB2 0.09 -0.05 -0.09 -0.04 2.71 2.62 3nnoA1 ASP 78 HB3 0.14 -0.15 -0.01 -0.04 2.70 2.64 3nnoA1 GLY 79 H 0.06 0.42 -0.56 -0.55 8.43 7.80 3nnoA1 GLY 79 HA2 0.03 0.12 0.05 -0.51 4.01 3.71 3nnoA1 GLY 79 HA3 0.03 0.16 0.60 -0.51 4.01 4.29 3nnoA1 LEU 80 H 0.09 -0.11 -0.12 -0.55 8.37 7.68 3nnoA1 LEU 80 HA -0.03 0.33 1.03 -0.75 4.35 4.92 3nnoA1 LEU 80 HB2 0.00 -0.11 -0.10 -0.04 1.64 1.39 3nnoA1 LEU 80 HB3 -0.16 0.16 0.08 -0.04 1.64 1.68 3nnoA1 LEU 80 HG 0.04 -0.11 -0.32 -0.04 1.64 1.22 3nnoA1 LEU 80 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 3nnoA1 LEU 80 HD23 -0.02 0.07 -0.15 -0.04 0.89 0.75 3nnoA1 VAL 81 H -0.11 0.36 0.21 -0.55 8.24 8.16 3nnoA1 VAL 81 HA -0.01 0.21 0.96 -0.75 4.13 4.53 3nnoA1 VAL 81 HB -0.11 -0.02 0.06 -0.04 2.12 2.00 3nnoA1 VAL 81 HG13 -0.16 0.00 -0.23 -0.04 0.97 0.55 3nnoA1 VAL 81 HG23 -0.15 -0.00 -0.11 -0.04 0.95 0.64 3nnoA1 TYR 82 H 0.19 0.76 0.31 -0.55 8.29 9.01 3nnoA1 TYR 82 HA 0.05 0.18 0.88 -0.75 4.56 4.92 3nnoA1 TYR 82 HB2 -0.27 -0.09 0.05 -0.04 3.06 2.71 3nnoA1 TYR 82 HB3 -0.62 0.10 -0.06 -0.04 2.98 2.36 3nnoA1 TYR 82 HD2 -0.44 0.08 -0.19 -0.04 7.15 6.57 3nnoA1 TYR 82 HE2 -0.02 -0.04 -0.15 -0.04 6.85 6.59 3nnoA1 GLU 83 H 0.33 0.62 0.20 -0.55 8.60 9.20 3nnoA1 GLU 83 HA 0.22 0.02 0.59 -0.75 4.29 4.37 3nnoA1 GLU 83 HB2 0.21 -0.02 -0.01 -0.04 2.09 2.24 3nnoA1 GLU 83 HB3 0.27 -0.05 0.22 -0.04 1.99 2.39 3nnoA1 GLU 83 HG2 0.06 0.24 -0.31 -0.04 2.34 2.29 3nnoA1 GLU 83 HG3 -0.05 -0.03 -0.05 -0.04 2.34 2.17 3nnoA1 GLY 84 H -0.29 0.35 0.18 -0.55 8.43 8.12 3nnoA1 GLY 84 HA2 0.28 0.07 0.62 -0.51 4.01 4.48 3nnoA1 GLY 84 HA3 0.01 0.03 0.09 -0.51 4.01 3.63 3nnoA1 ARG 85 H -0.09 0.63 0.31 -0.55 8.46 8.75 3nnoA1 ARG 85 HA -0.04 0.05 0.53 -0.75 4.34 4.13 3nnoA1 ARG 85 HB2 -0.09 0.02 -0.07 -0.04 1.90 1.71 3nnoA1 ARG 85 HB3 -0.04 -0.01 -0.04 -0.04 1.80 1.66 3nnoA1 ARG 85 HG2 0.03 -0.15 -0.11 -0.04 1.67 1.39 3nnoA1 ARG 85 HG3 0.02 0.23 -0.14 -0.04 1.67 1.74 3nnoA1 ARG 85 HD2 -0.02 0.01 -0.30 -0.04 3.22 2.87 3nnoA1 ARG 85 HD3 -0.01 -0.05 -0.16 -0.04 3.22 2.95 3nnoA1 GLY 86 H -0.64 0.26 -0.13 -0.55 8.43 7.38 3nnoA1 GLY 86 HA2 -0.96 -0.00 0.27 -0.51 4.01 2.81 3nnoA1 GLY 86 HA3 -0.23 0.06 0.40 -0.51 4.01 3.72 3nnoA1 TRP 87 H 0.10 0.12 0.14 -0.55 7.97 7.78 3nnoA1 TRP 87 HA 0.11 0.08 0.23 -0.75 4.62 4.28 3nnoA1 TRP 87 HB2 0.08 0.01 0.05 -0.04 3.23 3.33 3nnoA1 TRP 87 HB3 0.08 0.07 0.00 -0.04 3.23 3.35 3nnoA1 TRP 87 HD1 0.15 0.02 0.01 -0.04 7.22 7.36 3nnoA1 TRP 87 HE1 0.09 0.01 -0.07 -0.04 10.20 10.19 3nnoA1 TRP 87 HE3 0.14 0.09 -0.08 -0.04 7.59 7.70 3nnoA1 TRP 87 HZ2 -0.24 0.01 -0.07 -0.04 7.44 7.10 3nnoA1 TRP 87 HZ3 0.03 0.01 -0.13 -0.04 7.13 7.00 3nnoA1 TRP 87 HH2 -0.18 0.08 -0.13 -0.04 7.19 6.93 3nnoA1 ASN 88 H 0.13 0.01 -0.20 -0.55 8.53 7.93 3nnoA1 ASN 88 HA 0.14 0.25 0.56 -0.75 4.76 4.96 3nnoA1 ASN 88 HB2 0.08 -0.00 0.03 -0.04 2.88 2.95 3nnoA1 ASN 88 HB3 0.07 0.01 0.05 -0.04 2.79 2.88 3nnoA1 ASN 88 HD21 0.12 0.03 -0.03 -0.04 7.03 7.12 3nnoA1 ASN 88 HD22 0.10 -0.00 -0.01 -0.04 7.74 7.79 3nnoA1 ILE 89 H 0.02 0.17 -0.19 -0.55 8.25 7.70 3nnoA1 ILE 89 HA 0.02 0.23 0.80 -0.75 4.18 4.48 3nnoA1 ILE 89 HB -0.02 0.05 0.02 -0.04 1.89 1.90 3nnoA1 ILE 89 HG12 0.01 -0.10 -0.05 -0.04 1.49 1.32 3nnoA1 ILE 89 HG13 0.00 -0.05 -0.06 -0.04 1.21 1.07 3nnoA1 ILE 89 HG23 -0.01 0.05 -0.20 -0.04 0.93 0.74 3nnoA1 ILE 89 HD13 0.02 0.01 -0.28 -0.04 0.88 0.58 3nnoA1 LYS 90 H 0.01 0.36 -0.03 -0.55 8.42 8.21 3nnoA1 LYS 90 HA 0.04 0.06 0.33 -0.75 4.32 4.00 3nnoA1 LYS 90 HB2 0.01 0.08 -0.16 -0.04 1.87 1.75 3nnoA1 LYS 90 HB3 -0.02 -0.09 -0.01 -0.04 1.79 1.63 3nnoA1 LYS 90 HG2 -0.01 0.07 -0.19 -0.04 1.46 1.28 3nnoA1 LYS 90 HG3 0.02 0.05 -0.18 -0.04 1.46 1.31 3nnoA1 LYS 90 HD2 -0.03 -0.04 -0.07 -0.04 1.69 1.51 3nnoA1 LYS 90 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 3nnoA1 LYS 90 HE2 -0.07 -0.06 -0.06 -0.04 2.99 2.75 3nnoA1 LYS 90 HE3 -0.09 0.17 -0.07 -0.04 2.99 2.95 3nnoA1 GLY 91 H 0.09 0.14 0.13 -0.55 8.43 8.24 3nnoA1 GLY 91 HA2 -0.02 0.17 0.46 -0.51 4.01 4.11 3nnoA1 GLY 91 HA3 0.14 -0.05 0.36 -0.51 4.01 3.95 3nnoA1 ALA 92 H -0.13 0.64 0.13 -0.55 8.40 8.49 3nnoA1 ALA 92 HA -0.40 0.07 0.65 -0.75 4.34 3.90 3nnoA1 ALA 92 HB3 -1.07 0.01 0.11 -0.04 1.41 0.42 3nnoA1 HIS 93 H -0.46 0.00 0.03 -0.55 8.41 7.44 3nnoA1 HIS 93 HA -0.17 0.22 0.89 -0.75 4.63 4.82 3nnoA1 HIS 93 HB2 0.03 -0.02 -0.06 -0.04 3.26 3.17 3nnoA1 HIS 93 HB3 -0.16 0.07 -0.31 -0.04 3.20 2.75 3nnoA1 HIS 93 HD2 -0.07 0.01 -0.32 -0.04 6.97 6.55 3nnoA1 HIS 93 HE1 0.06 0.29 -0.08 -0.04 7.75 7.97 3nnoA1 ALA 94 H -0.44 -0.07 0.06 -0.55 8.40 7.41 3nnoA1 ALA 94 HA 0.03 0.20 0.62 -0.75 4.34 4.44 3nnoA1 ALA 94 HB3 -0.16 0.05 -0.16 -0.04 1.41 1.09 3nnoA1 GLY 95 H -0.10 0.00 -0.02 -0.55 8.43 7.77 3nnoA1 GLY 95 HA2 -0.02 0.09 0.37 -0.51 4.01 3.93 3nnoA1 GLY 95 HA3 0.05 0.23 0.65 -0.51 4.01 4.43 3nnoA1 PRO 96 HA -0.06 0.09 0.35 -0.51 4.44 4.31 3nnoA1 PRO 96 HB2 -0.03 0.07 0.00 -0.04 2.28 2.28 3nnoA1 PRO 96 HB3 -0.04 0.07 0.10 -0.04 2.02 2.10 3nnoA1 PRO 96 HG2 -0.02 0.08 0.09 -0.04 2.03 2.14 3nnoA1 PRO 96 HG3 -0.04 0.05 0.09 -0.04 2.03 2.09 3nnoA1 PRO 96 HD2 0.01 0.13 0.22 -0.04 3.68 3.99 3nnoA1 PRO 96 HD3 -0.00 0.10 0.26 -0.04 3.65 3.96 3nnoA1 THR 97 H 0.01 0.12 -0.10 -0.55 8.28 7.76 3nnoA1 THR 97 HA -0.14 0.12 0.56 -0.75 4.39 4.18 3nnoA1 THR 97 HB -0.09 -0.02 0.08 -0.04 4.32 4.25 3nnoA1 THR 97 HG23 0.09 0.01 0.05 -0.04 1.22 1.33 3nnoA1 TRP 98 H 0.13 0.11 -0.44 -0.55 7.97 7.23 3nnoA1 TRP 98 HA -0.06 0.23 0.78 -0.75 4.62 4.81 3nnoA1 TRP 98 HB2 -0.09 0.21 -0.06 -0.04 3.23 3.25 3nnoA1 TRP 98 HB3 -0.07 -0.07 -0.14 -0.04 3.23 2.91 3nnoA1 TRP 98 HD1 -0.04 0.03 -0.03 -0.04 7.22 7.14 3nnoA1 TRP 98 HE1 -0.06 0.01 -0.02 -0.04 10.20 10.09 3nnoA1 TRP 98 HE3 -0.14 -0.06 -0.11 -0.04 7.59 7.24 3nnoA1 TRP 98 HZ2 -0.15 0.02 -0.05 -0.04 7.44 7.22 3nnoA1 TRP 98 HZ3 -1.47 -0.02 -0.10 -0.04 7.13 5.50 3nnoA1 TRP 98 HH2 -0.56 0.02 -0.07 -0.04 7.19 6.54 3nnoA1 ASN 99 H -0.01 0.55 0.01 -0.55 8.53 8.54 3nnoA1 ASN 99 HA -0.12 -0.04 0.42 -0.75 4.76 4.27 3nnoA1 ASN 99 HB2 -0.09 0.05 0.06 -0.04 2.88 2.86 3nnoA1 ASN 99 HB3 -0.09 0.13 -0.05 -0.04 2.79 2.74 3nnoA1 ASN 99 HD21 -0.27 -0.27 -0.04 -0.04 7.03 6.41 3nnoA1 ASN 99 HD22 -0.19 0.12 -0.12 -0.04 7.74 7.51 3nnoA1 PRO 100 HA 0.02 0.04 0.19 -0.51 4.44 4.18 3nnoA1 PRO 100 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.25 3nnoA1 PRO 100 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 3nnoA1 PRO 100 HG2 -0.06 0.09 -0.15 -0.04 2.03 1.87 3nnoA1 PRO 100 HG3 -0.05 0.05 0.02 -0.04 2.03 2.01 3nnoA1 PRO 100 HD2 -0.04 0.00 -0.39 -0.04 3.68 3.22 3nnoA1 PRO 100 HD3 -0.04 0.04 0.10 -0.04 3.65 3.71 3nnoA1 ILE 101 H 0.10 0.26 -0.85 -0.55 8.25 7.21 3nnoA1 ILE 101 HA 0.12 0.22 0.99 -0.75 4.18 4.76 3nnoA1 ILE 101 HB 0.20 -0.07 0.16 -0.04 1.89 2.13 3nnoA1 ILE 101 HG12 -0.13 0.04 -0.08 -0.04 1.49 1.29 3nnoA1 ILE 101 HG13 0.09 0.13 -0.09 -0.04 1.21 1.30 3nnoA1 ILE 101 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.70 3nnoA1 ILE 101 HD13 -0.52 -0.02 -0.01 -0.04 0.88 0.29 3nnoA1 SER 102 H 0.23 0.47 0.10 -0.55 8.46 8.72 3nnoA1 SER 102 HA 0.34 0.10 0.97 -0.75 4.49 5.14 3nnoA1 SER 102 HB2 0.42 -0.03 -0.20 -0.04 3.95 4.10 3nnoA1 SER 102 HB3 0.55 -0.01 -0.28 -0.04 3.93 4.15 3nnoA1 ILE 103 H 0.24 0.73 0.39 -0.55 8.25 9.06 3nnoA1 ILE 103 HA 0.10 0.15 0.82 -0.75 4.18 4.50 3nnoA1 ILE 103 HB 0.18 -0.03 0.15 -0.04 1.89 2.15 3nnoA1 ILE 103 HG12 0.24 0.02 -0.10 -0.04 1.49 1.61 3nnoA1 ILE 103 HG13 0.40 -0.03 -0.10 -0.04 1.21 1.44 3nnoA1 ILE 103 HG23 0.09 -0.03 -0.25 -0.04 0.93 0.70 3nnoA1 ILE 103 HD13 0.27 0.04 -0.08 -0.04 0.88 1.07 3nnoA1 GLY 104 H -0.29 0.19 0.14 -0.55 8.43 7.92 3nnoA1 GLY 104 HA2 -0.22 0.42 1.00 -0.51 4.01 4.69 3nnoA1 GLY 104 HA3 -1.12 -0.03 0.33 -0.51 4.01 2.67 3nnoA1 ILE 105 H 0.01 0.47 0.11 -0.55 8.25 8.29 3nnoA1 ILE 105 HA 0.01 0.15 0.95 -0.75 4.18 4.54 3nnoA1 ILE 105 HB -0.06 -0.01 -0.12 -0.04 1.89 1.66 3nnoA1 ILE 105 HG12 0.10 0.06 -0.09 -0.04 1.49 1.52 3nnoA1 ILE 105 HG13 0.10 -0.07 -0.02 -0.04 1.21 1.18 3nnoA1 ILE 105 HG23 0.06 0.00 -0.22 -0.04 0.93 0.74 3nnoA1 ILE 105 HD13 0.12 0.00 -0.14 -0.04 0.88 0.82 3nnoA1 SER 106 H -0.19 0.64 0.30 -0.55 8.46 8.65 3nnoA1 SER 106 HA -0.06 0.24 1.07 -0.75 4.49 4.98 3nnoA1 SER 106 HB2 -1.40 0.02 -0.15 -0.04 3.95 2.38 3nnoA1 SER 106 HB3 -1.09 -0.02 0.05 -0.04 3.93 2.83 3nnoA1 PHE 107 H 0.33 0.71 0.39 -0.55 8.34 9.21 3nnoA1 PHE 107 HA -0.01 0.09 0.85 -0.75 4.62 4.79 3nnoA1 PHE 107 HB2 0.07 0.02 0.17 -0.04 3.15 3.37 3nnoA1 PHE 107 HB3 0.02 -0.01 -0.08 -0.04 3.06 2.95 3nnoA1 PHE 107 HD2 -0.08 0.04 -0.06 -0.04 7.28 7.14 3nnoA1 PHE 107 HE2 0.04 -0.00 -0.23 -0.04 7.38 7.14 3nnoA1 PHE 107 HZ 0.25 0.03 -0.13 -0.04 7.32 7.42 3nnoA1 MET 108 H 0.09 0.56 0.30 -0.55 8.47 8.88 3nnoA1 MET 108 HA 0.01 0.01 0.69 -0.75 4.52 4.48 3nnoA1 MET 108 HB2 -0.03 -0.01 0.33 -0.04 2.15 2.40 3nnoA1 MET 108 HB3 -0.06 0.06 0.07 -0.04 2.03 2.05 3nnoA1 MET 108 HG2 -0.14 0.01 -0.06 -0.04 2.63 2.40 3nnoA1 MET 108 HG3 -0.15 0.02 0.02 -0.04 2.56 2.41 3nnoA1 MET 108 HE3 -0.52 -0.02 -0.19 -0.04 2.10 1.33 3nnoA1 GLY 109 H 0.02 0.12 0.30 -0.55 8.43 8.32 3nnoA1 GLY 109 HA2 -0.10 0.35 -0.06 -0.51 4.01 3.70 3nnoA1 GLY 109 HA3 -0.20 0.08 0.51 -0.51 4.01 3.89 3nnoA1 ASN 110 H -0.46 0.26 0.04 -0.55 8.53 7.83 3nnoA1 ASN 110 HA -0.32 0.04 0.87 -0.75 4.76 4.60 3nnoA1 ASN 110 HB2 -0.20 0.14 -0.13 -0.04 2.88 2.65 3nnoA1 ASN 110 HB3 -0.16 0.04 0.14 -0.04 2.79 2.77 3nnoA1 ASN 110 HD21 -0.03 0.02 0.00 -0.04 7.03 6.99 3nnoA1 ASN 110 HD22 -0.07 0.10 -0.02 -0.04 7.74 7.71 3nnoA1 TYR 111 H 0.64 0.22 0.00 -0.55 8.29 8.60 3nnoA1 TYR 111 HA 0.03 0.19 0.83 -0.75 4.56 4.86 3nnoA1 TYR 111 HB2 -0.02 0.28 0.19 -0.04 3.06 3.46 3nnoA1 TYR 111 HB3 -0.05 0.09 0.19 -0.04 2.98 3.16 3nnoA1 TYR 111 HD2 0.06 0.08 -0.35 -0.04 7.15 6.90 3nnoA1 TYR 111 HE2 0.07 0.02 -0.44 -0.04 6.85 6.45 3nnoA1 MET 112 H 0.10 0.14 -0.22 -0.55 8.47 7.94 3nnoA1 MET 112 HA 0.02 -0.25 0.72 -0.75 4.52 4.26 3nnoA1 MET 112 HB2 0.04 0.02 0.11 -0.04 2.15 2.28 3nnoA1 MET 112 HB3 0.02 0.13 0.02 -0.04 2.03 2.15 3nnoA1 MET 112 HG2 0.13 -0.08 0.06 -0.04 2.63 2.69 3nnoA1 MET 112 HG3 0.04 0.12 0.05 -0.04 2.56 2.73 3nnoA1 MET 112 HE3 -0.01 0.06 0.07 -0.04 2.10 2.18 3nnoA1 ASN 113 H 0.01 0.06 -0.03 -0.55 8.53 8.02 3nnoA1 ASN 113 HA 0.01 0.26 0.84 -0.75 4.76 5.12 3nnoA1 ASN 113 HB2 -0.01 -0.01 0.05 -0.04 2.88 2.87 3nnoA1 ASN 113 HB3 -0.00 0.05 0.11 -0.04 2.79 2.91 3nnoA1 ASN 113 HD21 -0.00 0.04 -0.06 -0.04 7.03 6.96 3nnoA1 ASN 113 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.66 3nnoA1 ARG 114 H 0.03 -0.04 0.02 -0.55 8.46 7.92 3nnoA1 ARG 114 HA 0.02 0.21 0.82 -0.75 4.34 4.63 3nnoA1 ARG 114 HB2 -0.03 -0.02 -0.01 -0.04 1.90 1.80 3nnoA1 ARG 114 HB3 0.01 0.10 -0.04 -0.04 1.80 1.83 3nnoA1 ARG 114 HG2 -0.05 0.07 -0.06 -0.04 1.67 1.59 3nnoA1 ARG 114 HG3 -0.06 -0.11 -0.08 -0.04 1.67 1.38 3nnoA1 ARG 114 HD2 -0.11 -0.02 0.02 -0.04 3.22 3.07 3nnoA1 ARG 114 HD3 -0.27 -0.03 -0.03 -0.04 3.22 2.85 3nnoA1 VAL 115 H 0.04 0.19 0.12 -0.55 8.24 8.05 3nnoA1 VAL 115 HA 0.03 0.15 0.77 -0.75 4.13 4.32 3nnoA1 VAL 115 HB 0.01 -0.03 -0.02 -0.04 2.12 2.04 3nnoA1 VAL 115 HG13 0.00 0.06 -0.16 -0.04 0.97 0.83 3nnoA1 VAL 115 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.86 3nnoA1 PRO 116 HA 0.05 0.13 0.70 -0.51 4.44 4.81 3nnoA1 PRO 116 HB2 -0.10 0.04 -0.09 -0.04 2.28 2.10 3nnoA1 PRO 116 HB3 -0.34 -0.03 0.02 -0.04 2.02 1.63 3nnoA1 PRO 116 HG2 -0.52 0.06 -0.02 -0.04 2.03 1.51 3nnoA1 PRO 116 HG3 -1.17 -0.00 -0.02 -0.04 2.03 0.80 3nnoA1 PRO 116 HD2 -0.20 0.13 0.11 -0.04 3.68 3.68 3nnoA1 PRO 116 HD3 -0.30 0.11 0.12 -0.04 3.65 3.53 3nnoA1 PRO 117 HA 0.02 0.22 0.57 -0.51 4.44 4.74 3nnoA1 PRO 117 HB2 0.03 -0.11 0.05 -0.04 2.28 2.21 3nnoA1 PRO 117 HB3 0.03 0.11 0.15 -0.04 2.02 2.27 3nnoA1 PRO 117 HG2 0.06 -0.13 0.18 -0.04 2.03 2.10 3nnoA1 PRO 117 HG3 0.05 0.15 0.17 -0.04 2.03 2.36 3nnoA1 PRO 117 HD2 0.08 0.03 0.27 -0.04 3.68 4.01 3nnoA1 PRO 117 HD3 0.05 0.23 0.18 -0.04 3.65 4.07 3nnoA1 PRO 118 HA 0.03 0.09 0.39 -0.51 4.44 4.44 3nnoA1 PRO 118 HB2 0.01 0.02 0.11 -0.04 2.28 2.39 3nnoA1 PRO 118 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 3nnoA1 PRO 118 HG2 0.01 0.07 0.11 -0.04 2.03 2.18 3nnoA1 PRO 118 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 3nnoA1 PRO 118 HD2 0.02 0.09 0.24 -0.04 3.68 3.99 3nnoA1 PRO 118 HD3 0.01 0.23 0.19 -0.04 3.65 4.04 3nnoA1 ARG 119 H 0.03 0.13 -0.35 -0.55 8.46 7.72 3nnoA1 ARG 119 HA 0.01 0.08 0.20 -0.75 4.34 3.88 3nnoA1 ARG 119 HB2 0.03 -0.00 0.07 -0.04 1.90 1.95 3nnoA1 ARG 119 HB3 0.04 -0.02 -0.03 -0.04 1.80 1.75 3nnoA1 ARG 119 HG2 0.03 -0.06 -0.14 -0.04 1.67 1.46 3nnoA1 ARG 119 HG3 0.02 0.01 0.08 -0.04 1.67 1.73 3nnoA1 ARG 119 HD2 0.02 0.09 -0.01 -0.04 3.22 3.29 3nnoA1 ARG 119 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 3nnoA1 ALA 120 H 0.07 0.42 -0.21 -0.55 8.40 8.12 3nnoA1 ALA 120 HA 0.06 0.07 0.55 -0.75 4.34 4.27 3nnoA1 ALA 120 HB3 0.18 -0.00 0.02 -0.04 1.41 1.57 3nnoA1 LEU 121 H 0.11 0.39 -0.15 -0.55 8.37 8.17 3nnoA1 LEU 121 HA 0.35 0.01 0.27 -0.75 4.35 4.22 3nnoA1 LEU 121 HB2 0.07 0.10 0.09 -0.04 1.64 1.86 3nnoA1 LEU 121 HB3 0.13 0.00 -0.04 -0.04 1.64 1.69 3nnoA1 LEU 121 HG 0.09 -0.04 -0.15 -0.04 1.64 1.50 3nnoA1 LEU 121 HD13 0.05 0.00 -0.14 -0.04 0.93 0.80 3nnoA1 LEU 121 HD23 0.27 -0.00 -0.08 -0.04 0.89 1.03 3nnoA1 ARG 122 H 0.02 0.65 -0.13 -0.55 8.46 8.45 3nnoA1 ARG 122 HA -0.09 0.04 0.39 -0.75 4.34 3.94 3nnoA1 ARG 122 HB2 -0.02 0.08 0.06 -0.04 1.90 1.98 3nnoA1 ARG 122 HB3 -0.04 -0.01 -0.07 -0.04 1.80 1.64 3nnoA1 ARG 122 HG2 -0.05 -0.01 0.00 -0.04 1.67 1.57 3nnoA1 ARG 122 HG3 -0.02 0.02 -0.03 -0.04 1.67 1.59 3nnoA1 ARG 122 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.12 3nnoA1 ARG 122 HD3 -0.02 -0.00 -0.04 -0.04 3.22 3.11 3nnoA1 ALA 123 H -0.01 0.39 -0.24 -0.55 8.40 7.99 3nnoA1 ALA 123 HA -0.06 0.00 0.30 -0.75 4.34 3.83 3nnoA1 ALA 123 HB3 -0.05 0.07 -0.03 -0.04 1.41 1.37 3nnoA1 ALA 124 H -0.02 0.43 -0.39 -0.55 8.40 7.88 3nnoA1 ALA 124 HA -0.10 -0.01 0.28 -0.75 4.34 3.75 3nnoA1 ALA 124 HB3 0.17 0.05 0.01 -0.04 1.41 1.59 3nnoA1 GLN 125 H -0.18 0.52 -0.09 -0.55 8.47 8.18 3nnoA1 GLN 125 HA -0.26 0.03 0.37 -0.75 4.36 3.75 3nnoA1 GLN 125 HB2 -0.27 0.06 0.06 -0.04 2.15 1.96 3nnoA1 GLN 125 HB3 -0.39 -0.03 0.06 -0.04 2.02 1.61 3nnoA1 GLN 125 HG2 -1.38 -0.08 0.00 -0.04 2.40 0.91 3nnoA1 GLN 125 HG3 -0.46 0.48 0.15 -0.04 2.39 2.53 3nnoA1 GLN 125 HE21 -0.32 -0.01 -0.06 -0.04 6.97 6.54 3nnoA1 GLN 125 HE22 -0.28 0.00 -0.12 -0.04 7.69 7.26 3nnoA1 ASN 126 H -0.11 0.63 -0.19 -0.55 8.53 8.32 3nnoA1 ASN 126 HA -0.08 0.03 0.46 -0.75 4.76 4.42 3nnoA1 ASN 126 HB2 -0.07 0.22 0.08 -0.04 2.88 3.07 3nnoA1 ASN 126 HB3 -0.07 0.06 0.04 -0.04 2.79 2.78 3nnoA1 ASN 126 HD21 -0.04 -0.00 -0.01 -0.04 7.03 6.94 3nnoA1 ASN 126 HD22 -0.06 0.03 -0.00 -0.04 7.74 7.66 3nnoA1 LEU 127 H -0.09 0.52 -0.26 -0.55 8.37 7.99 3nnoA1 LEU 127 HA -0.05 -0.04 0.27 -0.75 4.35 3.78 3nnoA1 LEU 127 HB2 -0.21 -0.00 0.06 -0.04 1.64 1.44 3nnoA1 LEU 127 HB3 -0.14 0.22 0.12 -0.04 1.64 1.81 3nnoA1 LEU 127 HG -0.27 0.01 -0.31 -0.04 1.64 1.03 3nnoA1 LEU 127 HD13 -1.08 -0.02 -0.08 -0.04 0.93 -0.29 3nnoA1 LEU 127 HD23 -0.50 -0.01 -0.14 -0.04 0.89 0.20 3nnoA1 LEU 128 H -0.06 0.38 -0.28 -0.55 8.37 7.87 3nnoA1 LEU 128 HA -0.03 0.01 0.41 -0.75 4.35 3.98 3nnoA1 LEU 128 HB2 -0.07 0.09 0.15 -0.04 1.64 1.77 3nnoA1 LEU 128 HB3 -0.19 0.03 -0.06 -0.04 1.64 1.37 3nnoA1 LEU 128 HG -0.27 0.02 -0.08 -0.04 1.64 1.27 3nnoA1 LEU 128 HD13 0.05 0.01 -0.11 -0.04 0.93 0.83 3nnoA1 LEU 128 HD23 0.25 0.00 -0.12 -0.04 0.89 0.98 3nnoA1 ALA 129 H -0.07 0.51 -0.16 -0.55 8.40 8.14 3nnoA1 ALA 129 HA -0.04 0.03 0.38 -0.75 4.34 3.96 3nnoA1 ALA 129 HB3 -0.05 0.03 0.12 -0.04 1.41 1.47 3nnoA1 CYS 130 H -0.05 0.45 -0.25 -0.55 8.50 8.11 3nnoA1 CYS 130 HA -0.09 0.04 0.46 -0.75 4.58 4.23 3nnoA1 CYS 130 HB2 0.07 0.16 0.05 -0.04 2.97 3.21 3nnoA1 CYS 130 HB3 -0.03 -0.01 -0.12 -0.04 2.97 2.77 3nnoA1 GLY 131 H -0.15 0.50 -0.11 -0.55 8.43 8.12 3nnoA1 GLY 131 HA2 -1.47 -0.04 0.37 -0.51 4.01 2.36 3nnoA1 GLY 131 HA3 -0.60 0.07 0.28 -0.51 4.01 3.25 3nnoA1 VAL 132 H -0.20 0.49 -0.20 -0.55 8.24 7.78 3nnoA1 VAL 132 HA -0.09 0.16 0.37 -0.75 4.13 3.81 3nnoA1 VAL 132 HB -0.03 0.11 0.14 -0.04 2.12 2.29 3nnoA1 VAL 132 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 3nnoA1 VAL 132 HG23 0.09 0.06 -0.09 -0.04 0.95 0.97 3nnoA1 ALA 133 H -0.11 0.57 0.03 -0.55 8.40 8.34 3nnoA1 ALA 133 HA -0.07 -0.05 0.38 -0.75 4.34 3.85 3nnoA1 ALA 133 HB3 -0.08 -0.02 0.12 -0.04 1.41 1.39 3nnoA1 LEU 134 H -0.24 0.80 -0.05 -0.55 8.37 8.33 3nnoA1 LEU 134 HA -0.13 0.11 0.48 -0.75 4.35 4.05 3nnoA1 LEU 134 HB2 -0.47 0.11 0.07 -0.04 1.64 1.30 3nnoA1 LEU 134 HB3 -0.37 -0.08 -0.09 -0.04 1.64 1.05 3nnoA1 LEU 134 HG -0.13 0.07 0.01 -0.04 1.64 1.55 3nnoA1 LEU 134 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.69 3nnoA1 LEU 134 HD23 -0.31 -0.04 -0.05 -0.04 0.89 0.45 3nnoA1 GLY 135 H -0.18 0.48 -0.25 -0.55 8.43 7.94 3nnoA1 GLY 135 HA2 -0.09 0.07 0.32 -0.51 4.01 3.80 3nnoA1 GLY 135 HA3 -0.09 0.04 0.56 -0.51 4.01 4.02 3nnoA1 ALA 136 H -0.35 0.43 0.03 -0.55 8.40 7.96 3nnoA1 ALA 136 HA -0.09 0.11 0.59 -0.75 4.34 4.20 3nnoA1 ALA 136 HB3 -0.54 -0.02 0.02 -0.04 1.41 0.83 3nnoA1 LEU 137 H -0.23 0.29 -0.19 -0.55 8.37 7.69 3nnoA1 LEU 137 HA 0.01 0.25 0.79 -0.75 4.35 4.64 3nnoA1 LEU 137 HB2 -0.22 -0.21 -0.31 -0.04 1.64 0.86 3nnoA1 LEU 137 HB3 -0.08 0.19 -0.20 -0.04 1.64 1.51 3nnoA1 LEU 137 HG -0.13 0.05 -0.14 -0.04 1.64 1.38 3nnoA1 LEU 137 HD13 0.18 -0.00 -0.21 -0.04 0.93 0.85 3nnoA1 LEU 137 HD23 -0.43 -0.03 -0.04 -0.04 0.89 0.35 3nnoA1 ARG 138 H 0.07 0.58 0.13 -0.55 8.46 8.69 3nnoA1 ARG 138 HA 0.04 0.10 0.49 -0.75 4.34 4.21 3nnoA1 ARG 138 HB2 0.10 0.01 -0.04 -0.04 1.90 1.93 3nnoA1 ARG 138 HB3 0.05 -0.18 -0.05 -0.04 1.80 1.58 3nnoA1 ARG 138 HG2 0.02 0.03 -0.14 -0.04 1.67 1.54 3nnoA1 ARG 138 HG3 0.02 0.18 -0.40 -0.04 1.67 1.43 3nnoA1 ARG 138 HD2 -0.02 0.05 -0.12 -0.04 3.22 3.09 3nnoA1 ARG 138 HD3 -0.01 0.00 -0.12 -0.04 3.22 3.05 3nnoA1 SER 139 H 0.05 0.15 0.14 -0.55 8.46 8.26 3nnoA1 SER 139 HA 0.13 0.11 0.43 -0.75 4.49 4.41 3nnoA1 SER 139 HB2 0.06 0.00 0.06 -0.04 3.95 4.04 3nnoA1 SER 139 HB3 0.04 0.06 0.12 -0.04 3.93 4.10 3nnoA1 ASN 140 H 0.06 0.01 -0.23 -0.55 8.53 7.82 3nnoA1 ASN 140 HA -0.01 0.23 0.71 -0.75 4.76 4.94 3nnoA1 ASN 140 HB2 -0.04 0.05 0.15 -0.04 2.88 3.00 3nnoA1 ASN 140 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.70 3nnoA1 ASN 140 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.96 3nnoA1 ASN 140 HD22 -0.01 0.01 0.01 -0.04 7.74 7.70 3nnoA1 TYR 141 H 0.27 0.33 -0.68 -0.55 8.29 7.66 3nnoA1 TYR 141 HA 0.02 0.09 0.38 -0.75 4.56 4.29 3nnoA1 TYR 141 HB2 0.09 -0.01 -0.10 -0.04 3.06 3.00 3nnoA1 TYR 141 HB3 0.05 0.06 0.03 -0.04 2.98 3.08 3nnoA1 TYR 141 HD2 0.07 0.18 -0.30 -0.04 7.15 7.06 3nnoA1 TYR 141 HE2 -0.12 -0.05 -0.13 -0.04 6.85 6.51 3nnoA1 GLU 142 H 0.18 0.67 0.43 -0.55 8.60 9.34 3nnoA1 GLU 142 HA 0.16 0.39 1.07 -0.75 4.29 5.15 3nnoA1 GLU 142 HB2 0.13 -0.01 0.17 -0.04 2.09 2.34 3nnoA1 GLU 142 HB3 0.26 -0.03 -0.04 -0.04 1.99 2.14 3nnoA1 GLU 142 HG2 0.06 0.02 0.02 -0.04 2.34 2.40 3nnoA1 GLU 142 HG3 0.03 0.17 -0.15 -0.04 2.34 2.35 3nnoA1 VAL 143 H 0.24 0.66 0.18 -0.55 8.24 8.77 3nnoA1 VAL 143 HA 0.29 0.20 0.89 -0.75 4.13 4.76 3nnoA1 VAL 143 HB 0.37 -0.02 -0.13 -0.04 2.12 2.29 3nnoA1 VAL 143 HG13 0.23 -0.03 -0.21 -0.04 0.97 0.92 3nnoA1 VAL 143 HG23 0.60 -0.01 -0.16 -0.04 0.95 1.35 3nnoA1 LYS 144 H 0.12 0.82 0.45 -0.55 8.42 9.25 3nnoA1 LYS 144 HA -0.09 0.16 0.98 -0.75 4.32 4.62 3nnoA1 LYS 144 HB2 -0.19 -0.05 -0.00 -0.04 1.87 1.59 3nnoA1 LYS 144 HB3 -0.21 0.05 0.05 -0.04 1.79 1.64 3nnoA1 LYS 144 HG2 -0.09 0.16 -0.16 -0.04 1.46 1.32 3nnoA1 LYS 144 HG3 0.05 -0.03 -0.24 -0.04 1.46 1.19 3nnoA1 LYS 144 HD2 -0.73 -0.05 -0.10 -0.04 1.69 0.76 3nnoA1 LYS 144 HD3 -0.27 0.02 -0.03 -0.04 1.68 1.36 3nnoA1 LYS 144 HE2 0.22 -0.07 -0.09 -0.04 2.99 3.01 3nnoA1 LYS 144 HE3 0.13 -0.02 -0.06 -0.04 2.99 3.00 3nnoA1 GLY 145 H 0.29 0.15 0.14 -0.55 8.43 8.46 3nnoA1 GLY 145 HA2 0.14 0.12 0.75 -0.51 4.01 4.52 3nnoA1 GLY 145 HA3 0.33 0.01 0.38 -0.51 4.01 4.22 3nnoA1 HIS 146 H 0.15 0.45 0.21 -0.55 8.41 8.67 3nnoA1 HIS 146 HA -0.05 0.09 0.40 -0.75 4.63 4.32 3nnoA1 HIS 146 HB2 0.06 0.08 -0.03 -0.04 3.26 3.33 3nnoA1 HIS 146 HB3 -0.01 0.14 -0.11 -0.04 3.20 3.18 3nnoA1 HIS 146 HD2 -0.03 -0.01 -0.01 -0.04 6.97 6.87 3nnoA1 HIS 146 HE1 0.18 -0.02 -0.01 -0.04 7.75 7.86 3nnoA1 ARG 147 H -0.04 0.14 -0.03 -0.55 8.46 7.98 3nnoA1 ARG 147 HA -0.17 0.12 0.29 -0.75 4.34 3.83 3nnoA1 ARG 147 HB2 -0.35 0.05 0.14 -0.04 1.90 1.70 3nnoA1 ARG 147 HB3 -0.38 -0.04 -0.11 -0.04 1.80 1.23 3nnoA1 ARG 147 HG2 -0.30 -0.01 0.02 -0.04 1.67 1.33 3nnoA1 ARG 147 HG3 -0.29 0.14 0.05 -0.04 1.67 1.53 3nnoA1 ARG 147 HD2 -1.72 -0.05 -0.05 -0.04 3.22 1.36 3nnoA1 ARG 147 HD3 -0.65 -0.03 -0.03 -0.04 3.22 2.47 3nnoA1 ASP 148 H -0.03 0.17 -0.66 -0.55 8.40 7.33 3nnoA1 ASP 148 HA -0.03 0.07 0.54 -0.75 4.63 4.46 3nnoA1 ASP 148 HB2 -0.09 0.17 0.06 -0.04 2.71 2.81 3nnoA1 ASP 148 HB3 -0.04 0.05 0.15 -0.04 2.70 2.81 3nnoA1 VAL 149 H -0.11 0.38 -0.21 -0.55 8.24 7.75 3nnoA1 VAL 149 HA -0.14 0.15 0.85 -0.75 4.13 4.24 3nnoA1 VAL 149 HB -1.27 -0.05 0.07 -0.04 2.12 0.83 3nnoA1 VAL 149 HG13 -1.15 -0.01 -0.26 -0.04 0.97 -0.50 3nnoA1 VAL 149 HG23 -0.33 0.01 -0.10 -0.04 0.95 0.48 3nnoA1 GLN 150 H -0.06 0.28 0.09 -0.55 8.47 8.24 3nnoA1 GLN 150 HA 0.01 0.09 0.35 -0.75 4.36 4.06 3nnoA1 GLN 150 HB2 0.09 -0.01 -0.16 -0.04 2.15 2.03 3nnoA1 GLN 150 HB3 -0.05 -0.04 -0.16 -0.04 2.02 1.72 3nnoA1 GLN 150 HG2 0.06 -0.05 0.08 -0.04 2.40 2.45 3nnoA1 GLN 150 HG3 0.08 0.35 0.12 -0.04 2.39 2.90 3nnoA1 GLN 150 HE21 0.10 -0.11 -0.21 -0.04 6.97 6.70 3nnoA1 GLN 150 HE22 0.07 0.02 -0.09 -0.04 7.69 7.65 3nnoA1 PRO 151 HA -0.07 0.17 0.75 -0.51 4.44 4.79 3nnoA1 PRO 151 HB2 -0.03 -0.02 0.12 -0.04 2.28 2.31 3nnoA1 PRO 151 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 3nnoA1 PRO 151 HG2 -0.00 0.01 0.11 -0.04 2.03 2.11 3nnoA1 PRO 151 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 3nnoA1 PRO 151 HD2 -0.01 0.07 0.12 -0.04 3.68 3.82 3nnoA1 PRO 151 HD3 0.01 0.15 0.16 -0.04 3.65 3.93 3nnoA1 THR 152 H -0.13 0.57 0.24 -0.55 8.28 8.42 3nnoA1 THR 152 HA -0.08 0.08 0.53 -0.75 4.39 4.17 3nnoA1 THR 152 HB -0.20 0.18 -0.21 -0.04 4.32 4.05 3nnoA1 THR 152 HG23 -0.54 0.06 -0.37 -0.04 1.22 0.32 3nnoA1 LEU 153 H -0.05 0.13 0.16 -0.55 8.37 8.06 3nnoA1 LEU 153 HA -0.13 0.24 0.76 -0.75 4.35 4.47 3nnoA1 LEU 153 HB2 0.00 -0.03 0.11 -0.04 1.64 1.69 3nnoA1 LEU 153 HB3 -0.05 -0.08 0.12 -0.04 1.64 1.59 3nnoA1 LEU 153 HG -0.04 -0.00 -0.02 -0.04 1.64 1.54 3nnoA1 LEU 153 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 3nnoA1 LEU 153 HD23 -0.05 0.03 0.00 -0.04 0.89 0.83 3nnoA1 SER 154 H -0.07 0.07 -0.01 -0.55 8.46 7.90 3nnoA1 SER 154 HA -0.52 -0.15 0.44 -0.75 4.49 3.50 3nnoA1 SER 154 HB2 0.22 0.09 0.15 -0.04 3.95 4.36 3nnoA1 SER 154 HB3 -0.11 0.10 0.05 -0.04 3.93 3.93 3nnoA1 PRO 155 HA -0.45 -0.17 0.37 -0.51 4.44 3.68 3nnoA1 PRO 155 HB2 -0.10 0.02 0.01 -0.04 2.28 2.17 3nnoA1 PRO 155 HB3 0.04 -0.10 -0.29 -0.04 2.02 1.63 3nnoA1 PRO 155 HG2 -0.02 0.05 -0.06 -0.04 2.03 1.96 3nnoA1 PRO 155 HG3 0.05 0.33 0.05 -0.04 2.03 2.42 3nnoA1 PRO 155 HD2 -0.04 0.15 0.07 -0.04 3.68 3.82 3nnoA1 PRO 155 HD3 -0.00 0.01 0.76 -0.04 3.65 4.38 3nnoA1 GLY 156 H -0.40 0.46 -0.01 -0.55 8.43 7.94 3nnoA1 GLY 156 HA2 -0.12 -0.02 0.24 -0.51 4.01 3.60 3nnoA1 GLY 156 HA3 -0.08 -0.09 0.17 -0.51 4.01 3.50 3nnoA1 ASP 157 H -0.03 0.06 0.20 -0.55 8.40 8.08 3nnoA1 ASP 157 HA -0.00 0.06 0.34 -0.75 4.63 4.27 3nnoA1 ASP 157 HB2 -0.00 0.20 0.32 -0.04 2.71 3.19 3nnoA1 ASP 157 HB3 0.00 0.04 0.05 -0.04 2.70 2.75 3nnoA1 ARG 158 H 0.02 0.34 0.01 -0.55 8.46 8.27 3nnoA1 ARG 158 HA -0.02 0.03 0.27 -0.75 4.34 3.87 3nnoA1 ARG 158 HB2 0.04 0.21 0.05 -0.04 1.90 2.15 3nnoA1 ARG 158 HB3 -0.01 -0.07 -0.09 -0.04 1.80 1.58 3nnoA1 ARG 158 HG2 0.02 0.13 -0.25 -0.04 1.67 1.53 3nnoA1 ARG 158 HG3 0.02 -0.07 -0.60 -0.04 1.67 0.99 3nnoA1 ARG 158 HD2 0.00 0.00 -0.13 -0.04 3.22 3.05 3nnoA1 ARG 158 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 3nnoA1 LEU 159 H -0.02 0.28 -0.12 -0.55 8.37 7.96 3nnoA1 LEU 159 HA -0.23 0.01 0.32 -0.75 4.35 3.70 3nnoA1 LEU 159 HB2 -0.36 -0.07 0.10 -0.04 1.64 1.28 3nnoA1 LEU 159 HB3 -0.14 0.27 0.10 -0.04 1.64 1.83 3nnoA1 LEU 159 HG -0.36 0.01 -0.27 -0.04 1.64 0.98 3nnoA1 LEU 159 HD13 -0.78 -0.02 -0.01 -0.04 0.93 0.07 3nnoA1 LEU 159 HD23 -0.58 0.01 -0.04 -0.04 0.89 0.23 3nnoA1 TYR 160 H -0.01 0.63 -0.22 -0.55 8.29 8.14 3nnoA1 TYR 160 HA -0.25 -0.05 0.42 -0.75 4.56 3.94 3nnoA1 TYR 160 HB2 -0.14 -0.00 -0.03 -0.04 3.06 2.85 3nnoA1 TYR 160 HB3 -0.13 0.15 0.05 -0.04 2.98 3.01 3nnoA1 TYR 160 HD2 -0.10 -0.02 -0.01 -0.04 7.15 6.98 3nnoA1 TYR 160 HE2 0.01 -0.05 -0.01 -0.04 6.85 6.76 3nnoA1 GLU 161 H -0.07 0.49 -0.21 -0.55 8.60 8.27 3nnoA1 GLU 161 HA -0.27 0.00 0.35 -0.75 4.29 3.61 3nnoA1 GLU 161 HB2 -0.08 0.26 0.20 -0.04 2.09 2.42 3nnoA1 GLU 161 HB3 -0.10 -0.05 0.01 -0.04 1.99 1.81 3nnoA1 GLU 161 HG2 -0.05 -0.05 0.03 -0.04 2.34 2.24 3nnoA1 GLU 161 HG3 -0.01 0.20 0.07 -0.04 2.34 2.56 3nnoA1 ILE 162 H -0.21 0.34 -0.20 -0.55 8.25 7.63 3nnoA1 ILE 162 HA -0.12 0.05 0.53 -0.75 4.18 3.89 3nnoA1 ILE 162 HB -0.21 0.12 0.17 -0.04 1.89 1.94 3nnoA1 ILE 162 HG12 0.00 -0.04 0.00 -0.04 1.49 1.42 3nnoA1 ILE 162 HG13 -0.06 -0.01 -0.01 -0.04 1.21 1.09 3nnoA1 ILE 162 HG23 0.09 -0.02 -0.20 -0.04 0.93 0.75 3nnoA1 ILE 162 HD13 -0.09 0.03 -0.06 -0.04 0.88 0.73 3nnoA1 ILE 163 H -0.59 0.49 -0.04 -0.55 8.25 7.56 3nnoA1 ILE 163 HA -2.14 0.02 0.40 -0.75 4.18 1.71 3nnoA1 ILE 163 HB -1.08 -0.03 0.01 -0.04 1.89 0.75 3nnoA1 ILE 163 HG12 -0.57 0.17 0.14 -0.04 1.49 1.19 3nnoA1 ILE 163 HG13 -0.75 0.04 -0.24 -0.04 1.21 0.22 3nnoA1 ILE 163 HG23 -0.94 0.04 -0.04 -0.04 0.93 -0.05 3nnoA1 ILE 163 HD13 -0.10 -0.04 -0.10 -0.04 0.88 0.61 3nnoA1 GLN 164 H -0.75 0.42 -0.31 -0.55 8.47 7.28 3nnoA1 GLN 164 HA -1.57 0.02 0.39 -0.75 4.36 2.44 3nnoA1 GLN 164 HB2 -0.46 0.22 0.09 -0.04 2.15 1.95 3nnoA1 GLN 164 HB3 -0.41 -0.04 0.03 -0.04 2.02 1.55 3nnoA1 GLN 164 HG2 -1.30 -0.06 -0.01 -0.04 2.40 0.99 3nnoA1 GLN 164 HG3 -1.12 0.27 0.02 -0.04 2.39 1.51 3nnoA1 GLN 164 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.83 3nnoA1 GLN 164 HE22 -0.16 -0.01 -0.04 -0.04 7.69 7.44 3nnoA1 THR 165 H -0.31 0.27 -0.66 -0.55 8.28 7.03 3nnoA1 THR 165 HA -0.01 0.02 0.33 -0.75 4.39 3.98 3nnoA1 THR 165 HB -0.01 0.52 0.21 -0.04 4.32 5.00 3nnoA1 THR 165 HG23 0.28 -0.06 -0.10 -0.04 1.22 1.29 3nnoA1 TRP 166 H 0.05 0.49 -0.38 -0.55 7.97 7.58 3nnoA1 TRP 166 HA 0.03 0.06 0.48 -0.75 4.62 4.43 3nnoA1 TRP 166 HB2 0.12 0.08 0.08 -0.04 3.23 3.47 3nnoA1 TRP 166 HB3 0.11 -0.12 0.07 -0.04 3.23 3.25 3nnoA1 TRP 166 HD1 -0.03 -0.00 -0.28 -0.04 7.22 6.87 3nnoA1 TRP 166 HE1 -0.04 -0.03 -0.16 -0.04 10.20 9.93 3nnoA1 TRP 166 HE3 0.16 0.01 -0.06 -0.04 7.59 7.65 3nnoA1 TRP 166 HZ2 0.03 -0.05 -0.09 -0.04 7.44 7.29 3nnoA1 TRP 166 HZ3 0.14 0.00 -0.13 -0.04 7.13 7.10 3nnoA1 TRP 166 HH2 0.24 -0.06 -0.11 -0.04 7.19 7.22 3nnoA1 SER 167 H 0.20 0.09 0.18 -0.55 8.46 8.38 3nnoA1 SER 167 HA 0.09 0.10 0.43 -0.75 4.49 4.36 3nnoA1 SER 167 HB2 0.29 0.01 0.02 -0.04 3.95 4.23 3nnoA1 SER 167 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 3nnoA1 HIS 168 H 0.40 -0.04 -0.24 -0.55 8.41 7.99 3nnoA1 HIS 168 HA -0.05 0.26 0.57 -0.75 4.63 4.67 3nnoA1 HIS 168 HB2 0.06 -0.14 -0.00 -0.04 3.26 3.14 3nnoA1 HIS 168 HB3 -0.28 0.10 0.07 -0.04 3.20 3.05 3nnoA1 HIS 168 HD2 -1.10 0.31 -0.08 -0.04 6.97 6.05 3nnoA1 HIS 168 HE1 -0.10 -0.06 -0.02 -0.04 7.75 7.52 3nnoA1 TYR 169 H 0.33 0.31 -0.40 -0.55 8.29 7.98 3nnoA1 TYR 169 HA 0.11 0.11 0.62 -0.75 4.56 4.65 3nnoA1 TYR 169 HB2 0.02 0.00 0.10 -0.04 3.06 3.14 3nnoA1 TYR 169 HB3 0.02 0.16 0.09 -0.04 2.98 3.21 3nnoA1 TYR 169 HD2 -0.07 -0.01 -0.19 -0.04 7.15 6.84 3nnoA1 TYR 169 HE2 -0.08 -0.18 -0.09 -0.04 6.85 6.45 3nnoA1 ARG 170 H -0.56 0.48 0.33 -0.55 8.46 8.16 3nnoA1 ARG 170 HA -0.15 0.13 1.01 -0.75 4.34 4.58 3nnoA1 ARG 170 HB2 -0.03 -0.01 0.07 -0.04 1.90 1.89 3nnoA1 ARG 170 HB3 -0.03 -0.02 -0.03 -0.04 1.80 1.67 3nnoA1 ARG 170 HG2 -0.02 0.13 -0.42 -0.04 1.67 1.32 3nnoA1 ARG 170 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 3nnoA1 ARG 170 HD2 -0.00 -0.09 0.01 -0.04 3.22 3.10 3nnoA1 ARG 170 HD3 -0.02 0.07 0.08 -0.04 3.22 3.30 3nnoA1 ALA 171 H -0.09 0.14 0.07 -0.55 8.40 7.97 3nnoA1 ALA 171 HA -0.02 0.04 0.12 -0.75 4.34 3.73 3nnoA1 ALA 171 HB3 0.01 0.02 0.07 -0.04 1.41 1.46