============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 11 0.840 -18.964 8.195 6.064 -99.200 -91.000 TRP 21 1.040 -1.490 7.309 5.493 -99.200 -91.000 TRP6 21 1.020 -3.130 5.747 6.156 -99.200 -91.000 PHE 38 1.000 2.606 -0.026 -1.868 -99.200 -91.000 PHE 41 1.000 0.686 -2.480 -8.047 -99.200 -91.000 HIS 49 0.900 9.671 1.988 9.641 -99.200 -91.000 PHE 55 1.000 4.075 8.589 8.439 -99.200 -91.000 TYR 57 0.840 2.839 9.923 4.111 -99.200 -91.000 TYR 60 0.840 4.100 3.888 -7.047 -99.200 -91.000 PHE 76 1.000 -0.999 -7.279 -1.372 -99.200 -91.000 PHE 89 1.000 -5.464 7.592 -5.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whyA17 GLY 74 HA2 0.00 -0.08 0.23 -0.51 4.01 3.66 1whyA17 GLY 74 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 1whyA17 SER 75 H 0.00 0.20 0.13 -0.55 8.46 8.26 1whyA17 SER 75 HA 0.00 0.10 0.64 -0.75 4.49 4.47 1whyA17 SER 75 HB2 0.00 0.13 -0.05 -0.04 3.95 3.99 1whyA17 SER 75 HB3 0.01 -0.04 -0.05 -0.04 3.93 3.80 1whyA17 SER 76 H 0.01 0.27 0.21 -0.55 8.46 8.40 1whyA17 SER 76 HA 0.01 0.13 0.61 -0.75 4.49 4.48 1whyA17 SER 76 HB2 0.00 -0.02 -0.07 -0.04 3.95 3.82 1whyA17 SER 76 HB3 0.01 -0.00 0.15 -0.04 3.93 4.04 1whyA17 GLY 77 H 0.01 0.28 0.22 -0.55 8.43 8.39 1whyA17 GLY 77 HA2 0.01 0.12 0.55 -0.51 4.01 4.18 1whyA17 GLY 77 HA3 0.01 0.03 0.29 -0.51 4.01 3.84 1whyA17 SER 78 H 0.01 0.19 0.05 -0.55 8.46 8.16 1whyA17 SER 78 HA 0.01 0.08 0.54 -0.75 4.49 4.36 1whyA17 SER 78 HB2 0.00 0.03 0.00 -0.04 3.95 3.94 1whyA17 SER 78 HB3 0.00 0.16 -0.13 -0.04 3.93 3.92 1whyA17 SER 79 H 0.01 0.27 0.15 -0.55 8.46 8.34 1whyA17 SER 79 HA 0.01 0.15 0.86 -0.75 4.49 4.76 1whyA17 SER 79 HB2 0.06 -0.01 0.07 -0.04 3.95 4.03 1whyA17 SER 79 HB3 0.03 -0.00 -0.13 -0.04 3.93 3.79 1whyA17 GLY 80 H -0.03 0.10 0.11 -0.55 8.43 8.06 1whyA17 GLY 80 HA2 -0.10 0.01 0.29 -0.51 4.01 3.70 1whyA17 GLY 80 HA3 -0.02 0.25 0.88 -0.51 4.01 4.61 1whyA17 LYS 81 H -0.26 0.07 0.06 -0.55 8.42 7.74 1whyA17 LYS 81 HA -0.08 0.10 0.48 -0.75 4.32 4.07 1whyA17 LYS 81 HB2 -0.21 0.01 0.17 -0.04 1.87 1.80 1whyA17 LYS 81 HB3 -0.10 0.08 0.05 -0.04 1.79 1.78 1whyA17 LYS 81 HG2 -0.05 0.06 -0.01 -0.04 1.46 1.41 1whyA17 LYS 81 HG3 -0.09 -0.14 0.01 -0.04 1.46 1.20 1whyA17 LYS 81 HD2 -0.03 -0.00 0.02 -0.04 1.69 1.63 1whyA17 LYS 81 HD3 -0.09 0.01 0.04 -0.04 1.68 1.60 1whyA17 LYS 81 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 1whyA17 LYS 81 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1whyA17 ILE 82 H -0.06 0.31 0.28 -0.55 8.25 8.23 1whyA17 ILE 82 HA -0.03 0.02 0.34 -0.75 4.18 3.76 1whyA17 ILE 82 HB -0.02 0.01 0.22 -0.04 1.89 2.07 1whyA17 ILE 82 HG12 -0.05 -0.15 -0.43 -0.04 1.49 0.82 1whyA17 ILE 82 HG13 -0.06 0.38 0.03 -0.04 1.21 1.53 1whyA17 ILE 82 HG23 -0.02 -0.01 0.04 -0.04 0.93 0.90 1whyA17 ILE 82 HD13 -0.02 -0.02 0.03 -0.04 0.88 0.82 1whyA17 GLY 83 H -0.10 -0.06 -0.70 -0.55 8.43 7.03 1whyA17 GLY 83 HA2 -0.05 -0.09 0.23 -0.51 4.01 3.60 1whyA17 GLY 83 HA3 -0.01 0.13 0.36 -0.51 4.01 3.98 1whyA17 TYR 84 H 0.19 0.09 0.02 -0.55 8.29 8.03 1whyA17 TYR 84 HA 0.01 0.22 0.71 -0.75 4.56 4.75 1whyA17 TYR 84 HB2 -0.00 -0.02 0.14 -0.04 3.06 3.14 1whyA17 TYR 84 HB3 -0.00 0.02 0.21 -0.04 2.98 3.17 1whyA17 TYR 84 HD2 -0.00 0.02 0.02 -0.04 7.15 7.15 1whyA17 TYR 84 HE2 0.00 0.01 -0.00 -0.04 6.85 6.81 1whyA17 GLY 85 H 0.03 0.45 -0.58 -0.55 8.43 7.77 1whyA17 GLY 85 HA2 0.04 0.03 0.25 -0.51 4.01 3.82 1whyA17 GLY 85 HA3 0.06 0.11 0.85 -0.51 4.01 4.52 1whyA17 LYS 86 H 0.04 0.26 0.17 -0.55 8.42 8.33 1whyA17 LYS 86 HA 0.07 0.11 0.60 -0.75 4.32 4.34 1whyA17 LYS 86 HB2 0.04 0.03 -0.29 -0.04 1.87 1.61 1whyA17 LYS 86 HB3 0.04 -0.01 -0.06 -0.04 1.79 1.72 1whyA17 LYS 86 HG2 0.07 -0.02 0.02 -0.04 1.46 1.50 1whyA17 LYS 86 HG3 0.12 -0.10 0.17 -0.04 1.46 1.61 1whyA17 LYS 86 HD2 0.07 0.12 0.22 -0.04 1.69 2.06 1whyA17 LYS 86 HD3 0.06 -0.00 0.05 -0.04 1.68 1.74 1whyA17 LYS 86 HE2 0.16 -0.03 0.04 -0.04 2.99 3.12 1whyA17 LYS 86 HE3 0.13 -0.04 0.07 -0.04 2.99 3.11 1whyA17 ALA 87 H 0.13 0.14 0.15 -0.55 8.40 8.27 1whyA17 ALA 87 HA 0.03 0.19 0.88 -0.75 4.34 4.69 1whyA17 ALA 87 HB3 0.12 0.03 0.06 -0.04 1.41 1.58 1whyA17 ASN 88 H -0.02 0.10 0.14 -0.55 8.53 8.21 1whyA17 ASN 88 HA -0.16 0.15 0.64 -0.75 4.76 4.64 1whyA17 ASN 88 HB2 -0.06 -0.04 0.12 -0.04 2.88 2.86 1whyA17 ASN 88 HB3 -0.09 0.00 0.03 -0.04 2.79 2.70 1whyA17 ASN 88 HD21 -0.08 0.04 -0.03 -0.04 7.03 6.92 1whyA17 ASN 88 HD22 -0.07 -0.07 0.02 -0.04 7.74 7.58 1whyA17 PRO 89 HA -1.94 0.06 0.41 -0.51 4.44 2.46 1whyA17 PRO 89 HB2 -0.29 -0.01 -0.03 -0.04 2.28 1.90 1whyA17 PRO 89 HB3 -0.67 0.06 0.10 -0.04 2.02 1.47 1whyA17 PRO 89 HG2 -0.19 -0.01 0.04 -0.04 2.03 1.84 1whyA17 PRO 89 HG3 -0.20 0.05 0.07 -0.04 2.03 1.91 1whyA17 PRO 89 HD2 -0.19 0.06 0.23 -0.04 3.68 3.74 1whyA17 PRO 89 HD3 -0.29 0.23 0.23 -0.04 3.65 3.78 1whyA17 THR 90 H -0.07 0.26 0.19 -0.55 8.28 8.12 1whyA17 THR 90 HA -0.01 0.08 0.47 -0.75 4.39 4.17 1whyA17 THR 90 HB -0.01 0.21 -0.21 -0.04 4.32 4.27 1whyA17 THR 90 HG23 0.15 0.04 -0.24 -0.04 1.22 1.13 1whyA17 THR 91 H 0.06 0.21 0.11 -0.55 8.28 8.11 1whyA17 THR 91 HA 0.16 0.10 0.57 -0.75 4.39 4.46 1whyA17 THR 91 HB 0.12 0.24 0.26 -0.04 4.32 4.89 1whyA17 THR 91 HG23 0.07 -0.03 -0.21 -0.04 1.22 1.01 1whyA17 ARG 92 H 0.18 0.23 -0.91 -0.55 8.46 7.40 1whyA17 ARG 92 HA 0.14 0.34 0.82 -0.75 4.34 4.89 1whyA17 ARG 92 HB2 0.05 -0.02 -0.24 -0.04 1.90 1.64 1whyA17 ARG 92 HB3 0.06 0.20 0.05 -0.04 1.80 2.07 1whyA17 ARG 92 HG2 0.09 0.06 -0.13 -0.04 1.67 1.65 1whyA17 ARG 92 HG3 0.01 -0.04 -0.08 -0.04 1.67 1.52 1whyA17 ARG 92 HD2 -0.12 0.17 -0.08 -0.04 3.22 3.15 1whyA17 ARG 92 HD3 -0.41 -0.05 -0.11 -0.04 3.22 2.61 1whyA17 LEU 93 H 0.17 0.52 0.31 -0.55 8.37 8.83 1whyA17 LEU 93 HA 0.21 0.08 0.96 -0.75 4.35 4.84 1whyA17 LEU 93 HB2 0.13 -0.02 -0.02 -0.04 1.64 1.70 1whyA17 LEU 93 HB3 0.10 0.02 -0.05 -0.04 1.64 1.67 1whyA17 LEU 93 HG 0.28 -0.05 -0.13 -0.04 1.64 1.71 1whyA17 LEU 93 HD13 0.22 0.03 -0.08 -0.04 0.93 1.06 1whyA17 LEU 93 HD23 0.08 0.05 -0.23 -0.04 0.89 0.74 1whyA17 TRP 94 H 0.33 0.35 0.13 -0.55 7.97 8.24 1whyA17 TRP 94 HA 0.12 0.15 0.99 -0.75 4.62 5.13 1whyA17 TRP 94 HB2 0.25 -0.03 -0.01 -0.04 3.23 3.40 1whyA17 TRP 94 HB3 0.07 0.16 0.23 -0.04 3.23 3.65 1whyA17 TRP 94 HD1 -0.31 -0.03 -0.09 -0.04 7.22 6.74 1whyA17 TRP 94 HE1 -0.20 -0.03 -0.12 -0.04 10.20 9.80 1whyA17 TRP 94 HE3 0.02 -0.14 0.01 -0.04 7.59 7.44 1whyA17 TRP 94 HZ2 0.00 0.00 -0.06 -0.04 7.44 7.34 1whyA17 TRP 94 HZ3 0.02 -0.02 -0.13 -0.04 7.13 6.96 1whyA17 TRP 94 HH2 0.02 -0.00 -0.03 -0.04 7.19 7.13 1whyA17 VAL 95 H -0.50 0.63 0.34 -0.55 8.24 8.15 1whyA17 VAL 95 HA -0.44 0.33 1.01 -0.75 4.13 4.27 1whyA17 VAL 95 HB -0.34 -0.01 0.17 -0.04 2.12 1.90 1whyA17 VAL 95 HG13 -0.14 -0.01 -0.14 -0.04 0.97 0.64 1whyA17 VAL 95 HG23 -0.18 -0.01 -0.23 -0.04 0.95 0.49 1whyA17 GLY 96 H -0.84 0.51 0.32 -0.55 8.43 7.86 1whyA17 GLY 96 HA2 -0.53 0.23 1.04 -0.51 4.01 4.24 1whyA17 GLY 96 HA3 -0.86 0.02 0.35 -0.51 4.01 3.01 1whyA17 GLY 97 H -0.05 0.21 0.22 -0.55 8.43 8.26 1whyA17 GLY 97 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 1whyA17 GLY 97 HA3 -0.01 0.11 0.55 -0.51 4.01 4.15 1whyA17 LEU 98 H -0.05 0.25 0.11 -0.55 8.37 8.14 1whyA17 LEU 98 HA -0.03 0.10 0.82 -0.75 4.35 4.48 1whyA17 LEU 98 HB2 -0.04 0.05 0.00 -0.04 1.64 1.61 1whyA17 LEU 98 HB3 -0.05 0.01 -0.07 -0.04 1.64 1.50 1whyA17 LEU 98 HG -0.14 -0.02 -0.43 -0.04 1.64 1.01 1whyA17 LEU 98 HD13 -0.12 -0.01 -0.28 -0.04 0.93 0.47 1whyA17 LEU 98 HD23 -0.08 -0.01 -0.22 -0.04 0.89 0.54 1whyA17 GLY 99 H -0.01 0.04 0.10 -0.55 8.43 8.01 1whyA17 GLY 99 HA2 -0.00 0.28 0.88 -0.51 4.01 4.66 1whyA17 GLY 99 HA3 -0.00 -0.03 0.34 -0.51 4.01 3.81 1whyA17 PRO 100 HA -0.00 0.13 0.41 -0.51 4.44 4.47 1whyA17 PRO 100 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 1whyA17 PRO 100 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 1whyA17 PRO 100 HG2 -0.00 -0.02 0.11 -0.04 2.03 2.07 1whyA17 PRO 100 HG3 0.00 0.08 0.09 -0.04 2.03 2.15 1whyA17 PRO 100 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 1whyA17 PRO 100 HD3 0.00 0.20 0.19 -0.04 3.65 4.00 1whyA17 ASN 101 H -0.01 0.06 -0.10 -0.55 8.53 7.94 1whyA17 ASN 101 HA -0.01 0.09 0.38 -0.75 4.76 4.47 1whyA17 ASN 101 HB2 -0.00 0.02 -0.03 -0.04 2.88 2.83 1whyA17 ASN 101 HB3 -0.00 0.03 0.08 -0.04 2.79 2.85 1whyA17 ASN 101 HD21 0.00 0.03 0.07 -0.04 7.03 7.09 1whyA17 ASN 101 HD22 0.00 0.05 0.04 -0.04 7.74 7.80 1whyA17 THR 102 H -0.01 -0.04 -0.19 -0.55 8.28 7.49 1whyA17 THR 102 HA -0.02 -0.05 0.31 -0.75 4.39 3.88 1whyA17 THR 102 HB -0.04 0.09 0.02 -0.04 4.32 4.35 1whyA17 THR 102 HG23 -0.04 -0.00 -0.17 -0.04 1.22 0.96 1whyA17 SER 103 H -0.04 0.06 0.19 -0.55 8.46 8.14 1whyA17 SER 103 HA -0.10 0.27 0.93 -0.75 4.49 4.83 1whyA17 SER 103 HB2 -0.04 0.25 0.05 -0.04 3.95 4.17 1whyA17 SER 103 HB3 -0.04 -0.16 0.11 -0.04 3.93 3.80 1whyA17 LEU 104 H -0.16 0.25 0.09 -0.55 8.37 8.01 1whyA17 LEU 104 HA -0.13 0.08 0.27 -0.75 4.35 3.81 1whyA17 LEU 104 HB2 -0.20 0.08 0.12 -0.04 1.64 1.59 1whyA17 LEU 104 HB3 -0.10 -0.11 0.13 -0.04 1.64 1.52 1whyA17 LEU 104 HG -0.09 0.05 -0.02 -0.04 1.64 1.54 1whyA17 LEU 104 HD13 -0.07 -0.02 -0.25 -0.04 0.93 0.54 1whyA17 LEU 104 HD23 -0.13 0.01 -0.09 -0.04 0.89 0.64 1whyA17 ALA 105 H -0.06 0.12 -0.12 -0.55 8.40 7.79 1whyA17 ALA 105 HA -0.03 0.05 0.29 -0.75 4.34 3.89 1whyA17 ALA 105 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 1whyA17 ALA 106 H -0.03 0.03 -0.33 -0.55 8.40 7.53 1whyA17 ALA 106 HA -0.01 0.02 0.33 -0.75 4.34 3.92 1whyA17 ALA 106 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 1whyA17 LEU 107 H -0.02 0.39 -0.09 -0.55 8.37 8.10 1whyA17 LEU 107 HA 0.05 0.02 0.39 -0.75 4.35 4.06 1whyA17 LEU 107 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 1whyA17 LEU 107 HB3 0.21 -0.01 -0.06 -0.04 1.64 1.74 1whyA17 LEU 107 HG -0.02 0.01 -0.04 -0.04 1.64 1.54 1whyA17 LEU 107 HD13 -0.06 -0.00 -0.16 -0.04 0.93 0.67 1whyA17 LEU 107 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 1whyA17 ALA 108 H -0.00 0.57 -0.01 -0.55 8.40 8.41 1whyA17 ALA 108 HA 0.03 -0.04 0.25 -0.75 4.34 3.83 1whyA17 ALA 108 HB3 -0.02 -0.00 -0.02 -0.04 1.41 1.33 1whyA17 ARG 109 H 0.03 0.76 -0.35 -0.55 8.46 8.35 1whyA17 ARG 109 HA 0.03 -0.03 0.39 -0.75 4.34 3.98 1whyA17 ARG 109 HB2 0.01 0.07 0.07 -0.04 1.90 2.00 1whyA17 ARG 109 HB3 0.00 0.06 0.14 -0.04 1.80 1.96 1whyA17 ARG 109 HG2 -0.00 0.00 -0.08 -0.04 1.67 1.55 1whyA17 ARG 109 HG3 0.01 -0.04 0.02 -0.04 1.67 1.61 1whyA17 ARG 109 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 1whyA17 ARG 109 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 1whyA17 GLU 110 H 0.01 0.47 0.10 -0.55 8.60 8.64 1whyA17 GLU 110 HA -0.06 -0.01 0.38 -0.75 4.29 3.85 1whyA17 GLU 110 HB2 -0.13 0.09 0.22 -0.04 2.09 2.22 1whyA17 GLU 110 HB3 -0.29 -0.02 -0.04 -0.04 1.99 1.60 1whyA17 GLU 110 HG2 -0.05 -0.00 0.07 -0.04 2.34 2.32 1whyA17 GLU 110 HG3 -0.26 -0.04 0.01 -0.04 2.34 2.02 1whyA17 PHE 111 H 0.26 0.71 -0.21 -0.55 8.34 8.55 1whyA17 PHE 111 HA 0.45 -0.01 0.34 -0.75 4.62 4.65 1whyA17 PHE 111 HB2 0.03 0.07 -0.08 -0.04 3.15 3.14 1whyA17 PHE 111 HB3 0.14 -0.04 -0.14 -0.04 3.06 2.98 1whyA17 PHE 111 HD2 0.10 0.04 -0.18 -0.04 7.28 7.19 1whyA17 PHE 111 HE2 -0.07 -0.02 -0.16 -0.04 7.38 7.09 1whyA17 PHE 111 HZ -0.09 0.01 -0.18 -0.04 7.32 7.03 1whyA17 ASP 112 H 0.21 0.61 -0.19 -0.55 8.40 8.47 1whyA17 ASP 112 HA 0.21 0.18 0.42 -0.75 4.63 4.69 1whyA17 ASP 112 HB2 0.08 0.18 0.17 -0.04 2.71 3.10 1whyA17 ASP 112 HB3 0.06 0.02 0.12 -0.04 2.70 2.86 1whyA17 ARG 113 H 0.03 0.59 -0.08 -0.55 8.46 8.44 1whyA17 ARG 113 HA -0.05 -0.07 0.26 -0.75 4.34 3.73 1whyA17 ARG 113 HB2 -0.33 0.28 0.10 -0.04 1.90 1.91 1whyA17 ARG 113 HB3 -0.31 -0.06 -0.03 -0.04 1.80 1.35 1whyA17 ARG 113 HG2 -0.08 -0.07 0.03 -0.04 1.67 1.50 1whyA17 ARG 113 HG3 -0.06 0.11 0.03 -0.04 1.67 1.70 1whyA17 ARG 113 HD2 -0.07 -0.06 -0.04 -0.04 3.22 3.01 1whyA17 ARG 113 HD3 -0.17 0.05 0.02 -0.04 3.22 3.08 1whyA17 PHE 114 H 0.10 0.25 -0.74 -0.55 8.34 7.40 1whyA17 PHE 114 HA 0.01 -0.02 0.48 -0.75 4.62 4.33 1whyA17 PHE 114 HB2 0.06 0.22 0.16 -0.04 3.15 3.55 1whyA17 PHE 114 HB3 -0.10 -0.10 0.04 -0.04 3.06 2.86 1whyA17 PHE 114 HD2 -0.02 0.06 0.06 -0.04 7.28 7.34 1whyA17 PHE 114 HE2 -0.15 -0.02 -0.13 -0.04 7.38 7.05 1whyA17 PHE 114 HZ -0.03 0.00 -0.09 -0.04 7.32 7.16 1whyA17 GLY 115 H 0.46 0.44 0.15 -0.55 8.43 8.93 1whyA17 GLY 115 HA2 0.17 0.06 0.52 -0.51 4.01 4.25 1whyA17 GLY 115 HA3 0.24 -0.15 0.30 -0.51 4.01 3.89 1whyA17 SER 116 H 0.17 0.04 0.15 -0.55 8.46 8.27 1whyA17 SER 116 HA 0.09 0.09 0.43 -0.75 4.49 4.35 1whyA17 SER 116 HB2 0.05 0.07 -0.02 -0.04 3.95 4.01 1whyA17 SER 116 HB3 0.07 0.05 0.11 -0.04 3.93 4.12 1whyA17 ILE 117 H 0.00 0.16 0.19 -0.55 8.25 8.05 1whyA17 ILE 117 HA -0.24 0.29 1.03 -0.75 4.18 4.50 1whyA17 ILE 117 HB -0.08 -0.03 0.06 -0.04 1.89 1.80 1whyA17 ILE 117 HG12 -0.54 -0.01 -0.21 -0.04 1.49 0.69 1whyA17 ILE 117 HG13 -0.08 0.15 -0.21 -0.04 1.21 1.03 1whyA17 ILE 117 HG23 -0.18 -0.01 -0.17 -0.04 0.93 0.52 1whyA17 ILE 117 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.71 1whyA17 ARG 118 H -0.10 0.75 0.27 -0.55 8.46 8.83 1whyA17 ARG 118 HA -0.02 0.07 0.50 -0.75 4.34 4.14 1whyA17 ARG 118 HB2 -0.01 0.02 -0.04 -0.04 1.90 1.82 1whyA17 ARG 118 HB3 -0.02 -0.05 0.11 -0.04 1.80 1.80 1whyA17 ARG 118 HG2 0.00 -0.01 -0.05 -0.04 1.67 1.57 1whyA17 ARG 118 HG3 -0.00 0.01 -0.04 -0.04 1.67 1.60 1whyA17 ARG 118 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.10 1whyA17 ARG 118 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 1whyA17 THR 119 H -0.06 0.17 0.20 -0.55 8.28 8.04 1whyA17 THR 119 HA -0.03 0.13 0.48 -0.75 4.39 4.21 1whyA17 THR 119 HB -0.01 0.14 -0.21 -0.04 4.32 4.20 1whyA17 THR 119 HG23 0.00 -0.02 -0.16 -0.04 1.22 1.00 1whyA17 ILE 120 H -0.03 0.21 0.12 -0.55 8.25 8.00 1whyA17 ILE 120 HA -0.03 0.49 1.08 -0.75 4.18 4.97 1whyA17 ILE 120 HB -0.07 -0.06 0.06 -0.04 1.89 1.79 1whyA17 ILE 120 HG12 -0.17 0.07 -0.08 -0.04 1.49 1.26 1whyA17 ILE 120 HG13 -0.11 -0.13 -0.58 -0.04 1.21 0.36 1whyA17 ILE 120 HG23 -0.11 0.01 -0.24 -0.04 0.93 0.55 1whyA17 ILE 120 HD13 -0.12 -0.00 -0.11 -0.04 0.88 0.60 1whyA17 ASP 121 H 0.07 0.31 0.24 -0.55 8.40 8.48 1whyA17 ASP 121 HA 0.03 0.11 0.81 -0.75 4.63 4.82 1whyA17 ASP 121 HB2 0.25 -0.06 0.18 -0.04 2.71 3.04 1whyA17 ASP 121 HB3 0.10 0.07 -0.02 -0.04 2.70 2.81 1whyA17 HIS 122 H 0.01 0.16 0.24 -0.55 8.41 8.27 1whyA17 HIS 122 HA -0.23 0.28 0.96 -0.75 4.63 4.89 1whyA17 HIS 122 HB2 -0.11 0.00 -0.03 -0.04 3.26 3.09 1whyA17 HIS 122 HB3 -0.10 -0.02 0.09 -0.04 3.20 3.13 1whyA17 HIS 122 HD2 -0.07 -0.02 -0.08 -0.04 6.97 6.76 1whyA17 HIS 122 HE1 -0.10 0.11 -0.13 -0.04 7.75 7.60 1whyA17 VAL 123 H -0.45 0.35 0.18 -0.55 8.24 7.78 1whyA17 VAL 123 HA -0.49 0.11 0.75 -0.75 4.13 3.74 1whyA17 VAL 123 HB -0.69 -0.21 0.05 -0.04 2.12 1.23 1whyA17 VAL 123 HG13 -0.23 -0.02 0.06 -0.04 0.97 0.74 1whyA17 VAL 123 HG23 -0.97 0.12 -0.34 -0.04 0.95 -0.27 1whyA17 LYS 124 H -0.30 0.12 0.15 -0.55 8.42 7.84 1whyA17 LYS 124 HA -0.15 0.25 0.71 -0.75 4.32 4.37 1whyA17 LYS 124 HB2 -0.11 -0.08 0.16 -0.04 1.87 1.79 1whyA17 LYS 124 HB3 -0.07 0.09 0.02 -0.04 1.79 1.79 1whyA17 LYS 124 HG2 -0.06 0.05 -0.00 -0.04 1.46 1.41 1whyA17 LYS 124 HG3 -0.16 0.05 -0.10 -0.04 1.46 1.21 1whyA17 LYS 124 HD2 -0.40 -0.08 -0.05 -0.04 1.69 1.12 1whyA17 LYS 124 HD3 -0.16 -0.02 0.08 -0.04 1.68 1.54 1whyA17 LYS 124 HE2 -0.09 0.02 0.00 -0.04 2.99 2.88 1whyA17 LYS 124 HE3 -0.05 0.03 -0.00 -0.04 2.99 2.93 1whyA17 GLY 125 H -0.10 0.01 0.12 -0.55 8.43 7.91 1whyA17 GLY 125 HA2 -0.02 0.13 0.37 -0.51 4.01 3.97 1whyA17 GLY 125 HA3 -0.03 0.00 0.34 -0.51 4.01 3.82 1whyA17 ASP 126 H -0.04 -0.03 -0.10 -0.55 8.40 7.69 1whyA17 ASP 126 HA 0.10 0.14 0.42 -0.75 4.63 4.53 1whyA17 ASP 126 HB2 0.13 -0.11 -0.01 -0.04 2.71 2.69 1whyA17 ASP 126 HB3 0.40 0.07 -0.02 -0.04 2.70 3.10 1whyA17 SER 127 H -0.15 -0.16 -0.55 -0.55 8.46 7.06 1whyA17 SER 127 HA -0.10 0.30 0.33 -0.75 4.49 4.26 1whyA17 SER 127 HB2 0.02 0.08 0.40 -0.04 3.95 4.42 1whyA17 SER 127 HB3 -0.02 0.03 0.25 -0.04 3.93 4.15 1whyA17 PHE 128 H -0.37 -0.06 -0.04 -0.55 8.34 7.32 1whyA17 PHE 128 HA -0.33 0.33 1.03 -0.75 4.62 4.90 1whyA17 PHE 128 HB2 -0.35 0.05 -0.00 -0.04 3.15 2.80 1whyA17 PHE 128 HB3 -0.00 0.01 -0.20 -0.04 3.06 2.82 1whyA17 PHE 128 HD2 -0.31 0.02 -0.40 -0.04 7.28 6.55 1whyA17 PHE 128 HE2 0.04 -0.03 -0.12 -0.04 7.38 7.23 1whyA17 PHE 128 HZ 0.14 0.00 -0.10 -0.04 7.32 7.31 1whyA17 ALA 129 H -0.32 0.65 0.31 -0.55 8.40 8.50 1whyA17 ALA 129 HA -0.11 0.40 0.96 -0.75 4.34 4.84 1whyA17 ALA 129 HB3 -0.18 -0.03 -0.08 -0.04 1.41 1.09 1whyA17 TYR 130 H 0.10 0.25 0.25 -0.55 8.29 8.35 1whyA17 TYR 130 HA 0.00 0.33 1.10 -0.75 4.56 5.23 1whyA17 TYR 130 HB2 0.13 -0.09 0.16 -0.04 3.06 3.22 1whyA17 TYR 130 HB3 0.05 0.04 -0.02 -0.04 2.98 3.01 1whyA17 TYR 130 HD2 0.21 0.11 -0.02 -0.04 7.15 7.41 1whyA17 TYR 130 HE2 -0.05 0.00 -0.10 -0.04 6.85 6.66 1whyA17 ILE 131 H 0.06 0.49 0.30 -0.55 8.25 8.55 1whyA17 ILE 131 HA -0.14 0.25 1.07 -0.75 4.18 4.60 1whyA17 ILE 131 HB -0.26 -0.03 0.08 -0.04 1.89 1.64 1whyA17 ILE 131 HG12 -0.41 0.02 -0.14 -0.04 1.49 0.92 1whyA17 ILE 131 HG13 -0.40 -0.05 -0.41 -0.04 1.21 0.30 1whyA17 ILE 131 HG23 -0.46 -0.00 -0.27 -0.04 0.93 0.15 1whyA17 ILE 131 HD13 -1.63 0.00 -0.18 -0.04 0.88 -0.96 1whyA17 GLN 132 H -0.12 0.33 0.28 -0.55 8.47 8.42 1whyA17 GLN 132 HA 0.03 0.35 1.12 -0.75 4.36 5.10 1whyA17 GLN 132 HB2 -0.00 0.01 0.06 -0.04 2.15 2.17 1whyA17 GLN 132 HB3 -0.03 -0.20 0.23 -0.04 2.02 1.98 1whyA17 GLN 132 HG2 0.01 -0.07 -0.03 -0.04 2.40 2.26 1whyA17 GLN 132 HG3 0.03 0.13 -0.11 -0.04 2.39 2.40 1whyA17 GLN 132 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1whyA17 GLN 132 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.58 1whyA17 TYR 133 H 0.18 0.49 0.21 -0.55 8.29 8.62 1whyA17 TYR 133 HA 0.05 0.38 1.00 -0.75 4.56 5.24 1whyA17 TYR 133 HB2 0.07 -0.04 0.06 -0.04 3.06 3.11 1whyA17 TYR 133 HB3 0.07 -0.14 0.04 -0.04 2.98 2.91 1whyA17 TYR 133 HD2 0.09 -0.02 -0.20 -0.04 7.15 6.98 1whyA17 TYR 133 HE2 0.19 0.11 -0.10 -0.04 6.85 7.01 1whyA17 GLU 134 H 0.18 0.43 0.16 -0.55 8.60 8.82 1whyA17 GLU 134 HA 0.07 0.12 0.47 -0.75 4.29 4.20 1whyA17 GLU 134 HB2 0.09 -0.00 0.10 -0.04 2.09 2.24 1whyA17 GLU 134 HB3 0.06 0.00 0.08 -0.04 1.99 2.10 1whyA17 GLU 134 HG2 0.04 0.02 -0.00 -0.04 2.34 2.36 1whyA17 GLU 134 HG3 0.04 0.01 -0.13 -0.04 2.34 2.23 1whyA17 SER 135 H 0.18 0.10 -0.42 -0.55 8.46 7.77 1whyA17 SER 135 HA 0.06 0.19 0.78 -0.75 4.49 4.76 1whyA17 SER 135 HB2 0.07 -0.00 0.04 -0.04 3.95 4.02 1whyA17 SER 135 HB3 0.04 -0.10 0.02 -0.04 3.93 3.85 1whyA17 LEU 136 H 0.04 0.26 0.09 -0.55 8.37 8.22 1whyA17 LEU 136 HA 0.06 0.10 0.24 -0.75 4.35 4.00 1whyA17 LEU 136 HB2 0.02 0.05 0.07 -0.04 1.64 1.75 1whyA17 LEU 136 HB3 0.01 0.02 0.04 -0.04 1.64 1.66 1whyA17 LEU 136 HG 0.01 -0.15 -0.24 -0.04 1.64 1.22 1whyA17 LEU 136 HD13 -0.03 0.06 -0.11 -0.04 0.93 0.81 1whyA17 LEU 136 HD23 -0.02 0.02 -0.32 -0.04 0.89 0.52 1whyA17 ASP 137 H 0.02 0.10 -0.13 -0.55 8.40 7.84 1whyA17 ASP 137 HA 0.00 0.10 0.34 -0.75 4.63 4.32 1whyA17 ASP 137 HB2 0.01 0.02 0.09 -0.04 2.71 2.78 1whyA17 ASP 137 HB3 0.01 -0.02 0.02 -0.04 2.70 2.67 1whyA17 ALA 138 H -0.01 0.04 -0.46 -0.55 8.40 7.42 1whyA17 ALA 138 HA -0.05 0.13 0.42 -0.75 4.34 4.08 1whyA17 ALA 138 HB3 -0.07 0.04 -0.01 -0.04 1.41 1.33 1whyA17 ALA 139 H -0.12 0.39 -0.10 -0.55 8.40 8.02 1whyA17 ALA 139 HA -0.68 0.02 0.31 -0.75 4.34 3.24 1whyA17 ALA 139 HB3 0.18 0.03 0.10 -0.04 1.41 1.68 1whyA17 GLN 140 H 0.02 0.49 -0.30 -0.55 8.47 8.13 1whyA17 GLN 140 HA 0.42 -0.00 0.39 -0.75 4.36 4.41 1whyA17 GLN 140 HB2 0.04 0.16 0.14 -0.04 2.15 2.45 1whyA17 GLN 140 HB3 0.12 0.01 -0.03 -0.04 2.02 2.08 1whyA17 GLN 140 HG2 0.04 -0.01 0.04 -0.04 2.40 2.43 1whyA17 GLN 140 HG3 0.08 -0.03 0.02 -0.04 2.39 2.42 1whyA17 GLN 140 HE21 -0.11 0.02 0.00 -0.04 6.97 6.83 1whyA17 GLN 140 HE22 -0.05 -0.01 -0.04 -0.04 7.69 7.55 1whyA17 ALA 141 H -0.05 0.37 -0.13 -0.55 8.40 8.05 1whyA17 ALA 141 HA -0.03 0.00 0.37 -0.75 4.34 3.93 1whyA17 ALA 141 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1whyA17 ALA 142 H -0.47 0.44 -0.13 -0.55 8.40 7.69 1whyA17 ALA 142 HA -1.64 -0.01 0.36 -0.75 4.34 2.30 1whyA17 ALA 142 HB3 -0.60 0.03 0.04 -0.04 1.41 0.83 1whyA17 CYS 143 H -0.22 0.55 -0.23 -0.55 8.50 8.05 1whyA17 CYS 143 HA -0.19 -0.11 0.25 -0.75 4.58 3.78 1whyA17 CYS 143 HB2 -0.34 0.08 0.11 -0.04 2.97 2.78 1whyA17 CYS 143 HB3 -0.32 0.18 0.16 -0.04 2.97 2.95 1whyA17 ALA 144 H -0.15 0.46 -0.32 -0.55 8.40 7.84 1whyA17 ALA 144 HA -0.07 0.06 0.59 -0.75 4.34 4.17 1whyA17 ALA 144 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1whyA17 LYS 145 H -0.11 0.45 0.15 -0.55 8.42 8.36 1whyA17 LYS 145 HA 0.04 0.00 0.33 -0.75 4.32 3.94 1whyA17 LYS 145 HB2 -0.23 0.02 0.12 -0.04 1.87 1.74 1whyA17 LYS 145 HB3 0.27 -0.02 -0.06 -0.04 1.79 1.95 1whyA17 LYS 145 HG2 0.38 -0.05 -0.02 -0.04 1.46 1.73 1whyA17 LYS 145 HG3 0.12 -0.00 0.04 -0.04 1.46 1.58 1whyA17 LYS 145 HD2 0.01 0.01 0.13 -0.04 1.69 1.80 1whyA17 LYS 145 HD3 0.11 -0.06 -0.04 -0.04 1.68 1.65 1whyA17 LYS 145 HE2 0.07 0.00 0.01 -0.04 2.99 3.04 1whyA17 LYS 145 HE3 0.06 -0.03 0.03 -0.04 2.99 3.00 1whyA17 MET 146 H -0.26 0.48 -0.09 -0.55 8.47 8.06 1whyA17 MET 146 HA 0.10 -0.07 0.26 -0.75 4.52 4.05 1whyA17 MET 146 HB2 -0.20 0.18 -0.10 -0.04 2.15 1.99 1whyA17 MET 146 HB3 -0.22 -0.14 -0.14 -0.04 2.03 1.50 1whyA17 MET 146 HG2 -0.71 0.01 -0.00 -0.04 2.63 1.88 1whyA17 MET 146 HG3 -1.63 -0.10 -0.13 -0.04 2.56 0.65 1whyA17 MET 146 HE3 -0.83 -0.03 -0.07 -0.04 2.10 1.13 1whyA17 ARG 147 H -0.05 0.24 -0.51 -0.55 8.46 7.58 1whyA17 ARG 147 HA 0.03 -0.29 0.42 -0.75 4.34 3.75 1whyA17 ARG 147 HB2 -0.04 0.23 0.42 -0.04 1.90 2.48 1whyA17 ARG 147 HB3 0.00 0.03 0.21 -0.04 1.80 2.00 1whyA17 ARG 147 HG2 0.03 -0.07 0.08 -0.04 1.67 1.67 1whyA17 ARG 147 HG3 0.01 0.11 0.22 -0.04 1.67 1.96 1whyA17 ARG 147 HD2 0.01 -0.07 0.07 -0.04 3.22 3.20 1whyA17 ARG 147 HD3 -0.01 -0.01 0.10 -0.04 3.22 3.26 1whyA17 GLY 148 H 0.07 0.18 0.35 -0.55 8.43 8.48 1whyA17 GLY 148 HA2 0.06 -0.01 0.44 -0.51 4.01 3.99 1whyA17 GLY 148 HA3 0.03 -0.01 0.53 -0.51 4.01 4.06 1whyA17 PHE 149 H 0.18 -0.03 0.27 -0.55 8.34 8.21 1whyA17 PHE 149 HA -0.01 0.26 0.67 -0.75 4.62 4.78 1whyA17 PHE 149 HB2 -0.03 0.22 0.19 -0.04 3.15 3.49 1whyA17 PHE 149 HB3 -0.01 -0.20 0.13 -0.04 3.06 2.95 1whyA17 PHE 149 HD2 -0.02 0.01 -0.03 -0.04 7.28 7.20 1whyA17 PHE 149 HE2 0.00 -0.03 -0.07 -0.04 7.38 7.25 1whyA17 PHE 149 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 1whyA17 PRO 150 HA -0.05 0.16 0.32 -0.51 4.44 4.36 1whyA17 PRO 150 HB2 -0.12 -0.02 0.00 -0.04 2.28 2.10 1whyA17 PRO 150 HB3 -0.15 0.02 0.08 -0.04 2.02 1.93 1whyA17 PRO 150 HG2 -0.52 -0.04 -0.04 -0.04 2.03 1.39 1whyA17 PRO 150 HG3 -0.40 0.02 0.05 -0.04 2.03 1.66 1whyA17 PRO 150 HD2 -2.01 0.02 0.21 -0.04 3.68 1.87 1whyA17 PRO 150 HD3 -0.49 0.28 0.25 -0.04 3.65 3.65 1whyA17 LEU 151 H 0.32 -0.12 -0.92 -0.55 8.37 7.10 1whyA17 LEU 151 HA 0.21 -0.09 0.25 -0.75 4.35 3.97 1whyA17 LEU 151 HB2 0.33 -0.04 0.02 -0.04 1.64 1.90 1whyA17 LEU 151 HB3 0.14 0.11 -0.08 -0.04 1.64 1.77 1whyA17 LEU 151 HG 0.06 -0.02 -0.10 -0.04 1.64 1.54 1whyA17 LEU 151 HD13 0.09 -0.02 0.01 -0.04 0.93 0.97 1whyA17 LEU 151 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.79 1whyA17 GLY 152 H 0.07 -0.03 0.13 -0.55 8.43 8.06 1whyA17 GLY 152 HA2 0.03 -0.08 0.39 -0.51 4.01 3.83 1whyA17 GLY 152 HA3 0.03 -0.06 0.49 -0.51 4.01 3.96 1whyA17 GLY 153 H 0.02 0.00 0.34 -0.55 8.43 8.24 1whyA17 GLY 153 HA2 0.01 0.22 0.90 -0.51 4.01 4.63 1whyA17 GLY 153 HA3 0.01 -0.12 0.42 -0.51 4.01 3.81 1whyA17 PRO 154 HA -0.01 0.18 0.38 -0.51 4.44 4.48 1whyA17 PRO 154 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 1whyA17 PRO 154 HB3 -0.01 0.03 0.12 -0.04 2.02 2.13 1whyA17 PRO 154 HG2 -0.00 0.01 0.01 -0.04 2.03 2.01 1whyA17 PRO 154 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 1whyA17 PRO 154 HD2 0.00 0.02 0.24 -0.04 3.68 3.90 1whyA17 PRO 154 HD3 -0.00 0.17 0.21 -0.04 3.65 3.99 1whyA17 ASP 155 H 0.01 -0.13 -0.65 -0.55 8.40 7.08 1whyA17 ASP 155 HA 0.01 0.22 0.84 -0.75 4.63 4.94 1whyA17 ASP 155 HB2 0.01 -0.07 0.03 -0.04 2.71 2.64 1whyA17 ASP 155 HB3 0.01 0.01 0.02 -0.04 2.70 2.71 1whyA17 ARG 156 H 0.02 -0.11 -0.04 -0.55 8.46 7.78 1whyA17 ARG 156 HA 0.02 0.04 0.59 -0.75 4.34 4.24 1whyA17 ARG 156 HB2 0.03 0.01 0.25 -0.04 1.90 2.15 1whyA17 ARG 156 HB3 0.02 0.03 0.01 -0.04 1.80 1.82 1whyA17 ARG 156 HG2 0.02 -0.09 0.05 -0.04 1.67 1.60 1whyA17 ARG 156 HG3 0.02 -0.09 0.08 -0.04 1.67 1.63 1whyA17 ARG 156 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.14 1whyA17 ARG 156 HD3 0.02 0.03 -0.01 -0.04 3.22 3.21 1whyA17 ARG 157 H 0.03 0.16 0.24 -0.55 8.46 8.34 1whyA17 ARG 157 HA 0.06 0.52 0.99 -0.75 4.34 5.16 1whyA17 ARG 157 HB2 0.04 -0.04 -0.01 -0.04 1.90 1.85 1whyA17 ARG 157 HB3 0.03 0.06 -0.18 -0.04 1.80 1.66 1whyA17 ARG 157 HG2 0.04 0.01 0.11 -0.04 1.67 1.79 1whyA17 ARG 157 HG3 0.05 -0.04 -0.16 -0.04 1.67 1.48 1whyA17 ARG 157 HD2 0.04 -0.08 -0.00 -0.04 3.22 3.14 1whyA17 ARG 157 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 1whyA17 LEU 158 H 0.12 0.26 0.29 -0.55 8.37 8.48 1whyA17 LEU 158 HA 0.02 0.20 0.60 -0.75 4.35 4.42 1whyA17 LEU 158 HB2 0.11 -0.01 0.18 -0.04 1.64 1.88 1whyA17 LEU 158 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.62 1whyA17 LEU 158 HG 0.15 0.05 0.08 -0.04 1.64 1.87 1whyA17 LEU 158 HD13 -0.09 -0.02 -0.02 -0.04 0.93 0.76 1whyA17 LEU 158 HD23 0.02 0.02 -0.08 -0.04 0.89 0.80 1whyA17 ARG 159 H -0.03 0.36 0.23 -0.55 8.46 8.46 1whyA17 ARG 159 HA 0.11 0.15 0.99 -0.75 4.34 4.83 1whyA17 ARG 159 HB2 0.12 0.09 0.02 -0.04 1.90 2.09 1whyA17 ARG 159 HB3 0.16 -0.13 0.18 -0.04 1.80 1.97 1whyA17 ARG 159 HG2 0.39 -0.05 -0.04 -0.04 1.67 1.92 1whyA17 ARG 159 HG3 0.33 0.03 -0.12 -0.04 1.67 1.87 1whyA17 ARG 159 HD2 0.13 -0.02 -0.01 -0.04 3.22 3.28 1whyA17 ARG 159 HD3 0.11 0.08 0.01 -0.04 3.22 3.38 1whyA17 VAL 160 H 0.09 0.20 0.14 -0.55 8.24 8.12 1whyA17 VAL 160 HA 0.13 0.41 1.01 -0.75 4.13 4.93 1whyA17 VAL 160 HB 0.00 0.18 0.14 -0.04 2.12 2.40 1whyA17 VAL 160 HG13 0.02 -0.04 -0.16 -0.04 0.97 0.75 1whyA17 VAL 160 HG23 0.09 -0.00 -0.37 -0.04 0.95 0.63 1whyA17 ASP 161 H 0.39 0.46 0.28 -0.55 8.40 8.98 1whyA17 ASP 161 HA 0.05 0.15 0.89 -0.75 4.63 4.96 1whyA17 ASP 161 HB2 0.21 -0.02 0.04 -0.04 2.71 2.91 1whyA17 ASP 161 HB3 0.05 0.03 -0.02 -0.04 2.70 2.72 1whyA17 PHE 162 H -0.03 0.17 0.09 -0.55 8.34 8.02 1whyA17 PHE 162 HA 0.11 0.01 0.43 -0.75 4.62 4.41 1whyA17 PHE 162 HB2 0.04 -0.08 0.05 -0.04 3.15 3.12 1whyA17 PHE 162 HB3 0.04 0.20 -0.04 -0.04 3.06 3.22 1whyA17 PHE 162 HD2 0.05 0.02 -0.02 -0.04 7.28 7.29 1whyA17 PHE 162 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 1whyA17 PHE 162 HZ -0.01 0.01 0.04 -0.04 7.32 7.33 1whyA17 ALA 163 H 0.27 0.46 0.31 -0.55 8.40 8.90 1whyA17 ALA 163 HA 0.11 0.16 0.83 -0.75 4.34 4.68 1whyA17 ALA 163 HB3 0.19 -0.05 -0.10 -0.04 1.41 1.41 1whyA17 LYS 164 H 0.06 0.26 -0.04 -0.55 8.42 8.14 1whyA17 LYS 164 HA 0.02 0.04 0.66 -0.75 4.32 4.28 1whyA17 LYS 164 HB2 -0.01 0.04 -0.01 -0.04 1.87 1.84 1whyA17 LYS 164 HB3 0.00 0.11 -0.05 -0.04 1.79 1.81 1whyA17 LYS 164 HG2 0.01 -0.01 0.14 -0.04 1.46 1.56 1whyA17 LYS 164 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1whyA17 LYS 164 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 1whyA17 LYS 164 HD3 0.01 0.04 0.07 -0.04 1.68 1.77 1whyA17 LYS 164 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 1whyA17 LYS 164 HE3 -0.00 -0.08 0.08 -0.04 2.99 2.95 1whyA17 SER 165 H -0.02 0.14 0.17 -0.55 8.46 8.21 1whyA17 SER 165 HA -0.03 0.22 0.84 -0.75 4.49 4.77 1whyA17 SER 165 HB2 -0.07 0.05 -0.18 -0.04 3.95 3.71 1whyA17 SER 165 HB3 -0.04 -0.01 -0.06 -0.04 3.93 3.78 1whyA17 GLY 166 H -0.03 0.14 0.02 -0.55 8.43 8.02 1whyA17 GLY 166 HA2 -0.02 0.25 0.94 -0.51 4.01 4.67 1whyA17 GLY 166 HA3 -0.02 0.00 0.31 -0.51 4.01 3.80 1whyA17 PRO 167 HA -0.01 0.02 0.41 -0.51 4.44 4.34 1whyA17 PRO 167 HB2 -0.01 0.07 -0.14 -0.04 2.28 2.17 1whyA17 PRO 167 HB3 -0.01 0.01 0.01 -0.04 2.02 1.99 1whyA17 PRO 167 HG2 -0.01 0.01 0.03 -0.04 2.03 2.03 1whyA17 PRO 167 HG3 -0.01 0.03 0.00 -0.04 2.03 2.01 1whyA17 PRO 167 HD2 -0.01 0.16 0.19 -0.04 3.68 3.97 1whyA17 PRO 167 HD3 -0.02 0.09 -0.27 -0.04 3.65 3.42 1whyA17 SER 168 H -0.01 0.09 0.13 -0.55 8.46 8.13 1whyA17 SER 168 HA -0.01 0.03 0.39 -0.75 4.49 4.14 1whyA17 SER 168 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 1whyA17 SER 168 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.98 1whyA17 SER 169 H -0.01 0.12 0.24 -0.55 8.46 8.27 1whyA17 SER 169 HA -0.00 0.00 0.39 -0.75 4.49 4.12 1whyA17 SER 169 HB2 -0.01 0.05 0.12 -0.04 3.95 4.08 1whyA17 SER 169 HB3 -0.01 -0.00 0.15 -0.04 3.93 4.03 1whyA17 GLY 170 H -0.00 0.10 0.10 -0.55 8.43 8.08 1whyA17 GLY 170 HA2 -0.00 0.09 0.14 -0.51 4.01 3.72 1whyA17 GLY 170 HA3 -0.00 0.01 0.20 -0.51 4.01 3.71