============================================================================= 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 -15.156 17.158 5.415 -99.200 -91.000 TRP 21 1.040 -1.303 7.485 5.523 -99.200 -91.000 TRP6 21 1.020 -3.009 6.032 6.258 -99.200 -91.000 PHE 38 1.000 2.683 -0.128 -1.768 -99.200 -91.000 PHE 41 1.000 0.618 -2.421 -7.880 -99.200 -91.000 HIS 49 0.900 11.124 1.920 9.457 -99.200 -91.000 PHE 55 1.000 4.503 8.333 8.399 -99.200 -91.000 TYR 57 0.840 2.952 10.187 4.003 -99.200 -91.000 TYR 60 0.840 4.037 3.843 -7.135 -99.200 -91.000 PHE 76 1.000 -0.917 -7.352 -1.561 -99.200 -91.000 PHE 89 1.000 -5.683 7.871 -4.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whyA13 GLY 74 HA2 0.01 -0.07 0.21 -0.51 4.01 3.65 1whyA13 GLY 74 HA3 0.01 -0.02 0.17 -0.51 4.01 3.66 1whyA13 SER 75 H 0.01 0.12 0.08 -0.55 8.46 8.14 1whyA13 SER 75 HA 0.01 0.00 0.30 -0.75 4.49 4.05 1whyA13 SER 75 HB2 0.01 -0.07 -0.22 -0.04 3.95 3.63 1whyA13 SER 75 HB3 0.01 0.20 0.32 -0.04 3.93 4.41 1whyA13 SER 76 H 0.02 0.15 -0.11 -0.55 8.46 7.97 1whyA13 SER 76 HA 0.01 0.11 0.91 -0.75 4.49 4.77 1whyA13 SER 76 HB2 0.02 -0.07 0.00 -0.04 3.95 3.85 1whyA13 SER 76 HB3 0.01 0.08 -0.17 -0.04 3.93 3.81 1whyA13 GLY 77 H 0.01 0.12 -0.05 -0.55 8.43 7.96 1whyA13 GLY 77 HA2 0.01 -0.08 0.37 -0.51 4.01 3.80 1whyA13 GLY 77 HA3 0.03 0.21 0.66 -0.51 4.01 4.39 1whyA13 SER 78 H 0.01 0.07 0.10 -0.55 8.46 8.09 1whyA13 SER 78 HA 0.01 0.23 0.83 -0.75 4.49 4.81 1whyA13 SER 78 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.02 1whyA13 SER 78 HB3 0.00 0.00 -0.02 -0.04 3.93 3.87 1whyA13 SER 79 H 0.00 0.12 0.10 -0.55 8.46 8.14 1whyA13 SER 79 HA 0.00 0.13 0.63 -0.75 4.49 4.50 1whyA13 SER 79 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.95 1whyA13 SER 79 HB3 -0.02 0.10 -0.09 -0.04 3.93 3.88 1whyA13 GLY 80 H -0.09 0.14 0.09 -0.55 8.43 8.03 1whyA13 GLY 80 HA2 -0.08 -0.06 0.30 -0.51 4.01 3.65 1whyA13 GLY 80 HA3 -0.14 0.06 0.28 -0.51 4.01 3.70 1whyA13 LYS 81 H -0.06 0.02 0.21 -0.55 8.42 8.04 1whyA13 LYS 81 HA -0.07 0.14 0.56 -0.75 4.32 4.19 1whyA13 LYS 81 HB2 -0.04 -0.10 0.20 -0.04 1.87 1.88 1whyA13 LYS 81 HB3 -0.05 -0.01 0.01 -0.04 1.79 1.70 1whyA13 LYS 81 HG2 -0.04 0.03 0.02 -0.04 1.46 1.43 1whyA13 LYS 81 HG3 -0.03 0.07 0.07 -0.04 1.46 1.53 1whyA13 LYS 81 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 1whyA13 LYS 81 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 1whyA13 LYS 81 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.94 1whyA13 LYS 81 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1whyA13 ILE 82 H -0.06 0.01 0.07 -0.55 8.25 7.72 1whyA13 ILE 82 HA -0.10 0.03 0.43 -0.75 4.18 3.80 1whyA13 ILE 82 HB -0.03 -0.02 0.16 -0.04 1.89 1.95 1whyA13 ILE 82 HG12 -0.02 0.03 0.03 -0.04 1.49 1.50 1whyA13 ILE 82 HG13 -0.03 -0.08 0.10 -0.04 1.21 1.15 1whyA13 ILE 82 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1whyA13 ILE 82 HD13 -0.01 0.00 0.03 -0.04 0.88 0.86 1whyA13 GLY 83 H -0.26 0.24 0.29 -0.55 8.43 8.15 1whyA13 GLY 83 HA2 0.02 -0.02 0.39 -0.51 4.01 3.88 1whyA13 GLY 83 HA3 -0.09 0.12 0.28 -0.51 4.01 3.81 1whyA13 TYR 84 H 0.13 0.20 0.17 -0.55 8.29 8.24 1whyA13 TYR 84 HA -0.01 0.19 0.89 -0.75 4.56 4.87 1whyA13 TYR 84 HB2 -0.01 0.04 0.00 -0.04 3.06 3.05 1whyA13 TYR 84 HB3 -0.01 -0.08 0.07 -0.04 2.98 2.92 1whyA13 TYR 84 HD2 -0.01 -0.04 -0.09 -0.04 7.15 6.96 1whyA13 TYR 84 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 1whyA13 GLY 85 H 0.15 0.08 0.08 -0.55 8.43 8.18 1whyA13 GLY 85 HA2 0.06 0.19 0.60 -0.51 4.01 4.35 1whyA13 GLY 85 HA3 0.06 -0.04 0.41 -0.51 4.01 3.94 1whyA13 LYS 86 H 0.05 0.12 0.13 -0.55 8.42 8.17 1whyA13 LYS 86 HA 0.02 0.03 0.30 -0.75 4.32 3.92 1whyA13 LYS 86 HB2 0.02 0.06 -0.29 -0.04 1.87 1.62 1whyA13 LYS 86 HB3 0.00 0.01 0.20 -0.04 1.79 1.96 1whyA13 LYS 86 HG2 0.01 0.02 0.04 -0.04 1.46 1.50 1whyA13 LYS 86 HG3 0.03 -0.05 0.03 -0.04 1.46 1.43 1whyA13 LYS 86 HD2 0.01 0.01 -0.06 -0.04 1.69 1.60 1whyA13 LYS 86 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 1whyA13 LYS 86 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 1whyA13 LYS 86 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1whyA13 ALA 87 H 0.05 0.03 -0.27 -0.55 8.40 7.67 1whyA13 ALA 87 HA 0.01 0.13 0.81 -0.75 4.34 4.54 1whyA13 ALA 87 HB3 0.08 0.01 0.02 -0.04 1.41 1.47 1whyA13 ASN 88 H -0.05 0.16 0.10 -0.55 8.53 8.19 1whyA13 ASN 88 HA -0.15 0.07 0.32 -0.75 4.76 4.25 1whyA13 ASN 88 HB2 -0.07 0.01 0.07 -0.04 2.88 2.85 1whyA13 ASN 88 HB3 -0.07 -0.05 0.06 -0.04 2.79 2.68 1whyA13 ASN 88 HD21 -0.08 -0.03 0.02 -0.04 7.03 6.90 1whyA13 ASN 88 HD22 -0.08 -0.01 -0.00 -0.04 7.74 7.60 1whyA13 PRO 89 HA -1.82 0.07 0.44 -0.51 4.44 2.63 1whyA13 PRO 89 HB2 -0.32 -0.01 -0.02 -0.04 2.28 1.89 1whyA13 PRO 89 HB3 -0.84 0.06 0.09 -0.04 2.02 1.29 1whyA13 PRO 89 HG2 -0.19 -0.02 0.13 -0.04 2.03 1.91 1whyA13 PRO 89 HG3 -0.19 0.04 0.08 -0.04 2.03 1.92 1whyA13 PRO 89 HD2 -0.18 0.05 0.18 -0.04 3.68 3.69 1whyA13 PRO 89 HD3 -0.27 0.17 0.18 -0.04 3.65 3.68 1whyA13 THR 90 H -0.15 0.21 0.19 -0.55 8.28 7.98 1whyA13 THR 90 HA -0.03 0.14 0.90 -0.75 4.39 4.64 1whyA13 THR 90 HB -0.01 0.02 -0.08 -0.04 4.32 4.20 1whyA13 THR 90 HG23 0.12 0.04 -0.17 -0.04 1.22 1.17 1whyA13 THR 91 H 0.05 0.12 0.13 -0.55 8.28 8.04 1whyA13 THR 91 HA 0.14 0.06 0.40 -0.75 4.39 4.23 1whyA13 THR 91 HB 0.13 0.06 0.07 -0.04 4.32 4.55 1whyA13 THR 91 HG23 0.07 0.01 -0.27 -0.04 1.22 0.99 1whyA13 ARG 92 H 0.10 -0.06 -0.34 -0.55 8.46 7.61 1whyA13 ARG 92 HA 0.14 0.18 0.65 -0.75 4.34 4.56 1whyA13 ARG 92 HB2 0.05 -0.08 0.05 -0.04 1.90 1.87 1whyA13 ARG 92 HB3 0.08 0.11 -0.03 -0.04 1.80 1.92 1whyA13 ARG 92 HG2 0.08 0.04 -0.08 -0.04 1.67 1.67 1whyA13 ARG 92 HG3 0.05 -0.03 -0.10 -0.04 1.67 1.56 1whyA13 ARG 92 HD2 -0.05 -0.03 -0.05 -0.04 3.22 3.04 1whyA13 ARG 92 HD3 -0.15 0.07 -0.07 -0.04 3.22 3.02 1whyA13 LEU 93 H 0.19 0.32 0.32 -0.55 8.37 8.65 1whyA13 LEU 93 HA 0.25 0.07 0.98 -0.75 4.35 4.90 1whyA13 LEU 93 HB2 0.13 -0.07 0.07 -0.04 1.64 1.73 1whyA13 LEU 93 HB3 0.11 0.05 0.02 -0.04 1.64 1.78 1whyA13 LEU 93 HG 0.26 0.12 -0.34 -0.04 1.64 1.64 1whyA13 LEU 93 HD13 0.23 0.04 -0.06 -0.04 0.93 1.10 1whyA13 LEU 93 HD23 0.20 0.03 -0.12 -0.04 0.89 0.95 1whyA13 TRP 94 H 0.36 0.71 0.35 -0.55 7.97 8.84 1whyA13 TRP 94 HA 0.14 0.09 0.91 -0.75 4.62 5.01 1whyA13 TRP 94 HB2 0.26 -0.03 -0.01 -0.04 3.23 3.41 1whyA13 TRP 94 HB3 0.09 0.04 0.10 -0.04 3.23 3.41 1whyA13 TRP 94 HD1 -0.28 -0.04 -0.03 -0.04 7.22 6.83 1whyA13 TRP 94 HE1 -0.19 -0.03 -0.07 -0.04 10.20 9.86 1whyA13 TRP 94 HE3 0.02 -0.14 -0.11 -0.04 7.59 7.31 1whyA13 TRP 94 HZ2 -0.02 0.02 -0.07 -0.04 7.44 7.34 1whyA13 TRP 94 HZ3 0.01 -0.00 -0.14 -0.04 7.13 6.95 1whyA13 TRP 94 HH2 0.00 0.01 -0.06 -0.04 7.19 7.10 1whyA13 VAL 95 H -0.76 0.21 0.32 -0.55 8.24 7.46 1whyA13 VAL 95 HA -0.58 0.35 1.09 -0.75 4.13 4.24 1whyA13 VAL 95 HB -0.36 0.03 0.18 -0.04 2.12 1.93 1whyA13 VAL 95 HG13 -0.17 -0.01 -0.13 -0.04 0.97 0.62 1whyA13 VAL 95 HG23 -0.22 0.03 -0.25 -0.04 0.95 0.47 1whyA13 GLY 96 H -0.76 0.50 0.33 -0.55 8.43 7.95 1whyA13 GLY 96 HA2 -0.39 0.28 0.98 -0.51 4.01 4.37 1whyA13 GLY 96 HA3 -0.66 0.01 0.37 -0.51 4.01 3.21 1whyA13 GLY 97 H -0.07 0.34 0.32 -0.55 8.43 8.48 1whyA13 GLY 97 HA2 -0.00 0.05 0.40 -0.51 4.01 3.95 1whyA13 GLY 97 HA3 -0.03 0.14 0.84 -0.51 4.01 4.46 1whyA13 LEU 98 H -0.05 0.19 0.20 -0.55 8.37 8.16 1whyA13 LEU 98 HA -0.02 0.15 0.78 -0.75 4.35 4.51 1whyA13 LEU 98 HB2 -0.07 0.05 -0.03 -0.04 1.64 1.55 1whyA13 LEU 98 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.56 1whyA13 LEU 98 HG -0.12 -0.02 -0.35 -0.04 1.64 1.11 1whyA13 LEU 98 HD13 -0.12 -0.01 -0.26 -0.04 0.93 0.50 1whyA13 LEU 98 HD23 -0.03 0.00 -0.21 -0.04 0.89 0.61 1whyA13 GLY 99 H -0.01 0.09 0.15 -0.55 8.43 8.12 1whyA13 GLY 99 HA2 -0.00 0.29 0.82 -0.51 4.01 4.60 1whyA13 GLY 99 HA3 0.00 -0.02 0.33 -0.51 4.01 3.81 1whyA13 PRO 100 HA 0.02 0.11 0.43 -0.51 4.44 4.49 1whyA13 PRO 100 HB2 0.01 0.04 -0.01 -0.04 2.28 2.27 1whyA13 PRO 100 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 1whyA13 PRO 100 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 1whyA13 PRO 100 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 1whyA13 PRO 100 HD2 0.00 0.08 0.24 -0.04 3.68 3.97 1whyA13 PRO 100 HD3 0.00 0.22 0.20 -0.04 3.65 4.03 1whyA13 ASN 101 H 0.01 0.04 -0.16 -0.55 8.53 7.87 1whyA13 ASN 101 HA 0.00 0.11 0.47 -0.75 4.76 4.59 1whyA13 ASN 101 HB2 0.01 -0.04 0.04 -0.04 2.88 2.85 1whyA13 ASN 101 HB3 0.00 0.02 -0.00 -0.04 2.79 2.76 1whyA13 ASN 101 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 1whyA13 ASN 101 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 1whyA13 THR 102 H 0.01 -0.05 -0.20 -0.55 8.28 7.49 1whyA13 THR 102 HA 0.01 -0.00 0.36 -0.75 4.39 4.00 1whyA13 THR 102 HB 0.01 0.02 0.05 -0.04 4.32 4.36 1whyA13 THR 102 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 1whyA13 SER 103 H 0.00 0.09 0.17 -0.55 8.46 8.18 1whyA13 SER 103 HA -0.02 0.27 0.91 -0.75 4.49 4.90 1whyA13 SER 103 HB2 -0.02 0.21 0.02 -0.04 3.95 4.12 1whyA13 SER 103 HB3 -0.01 -0.11 0.10 -0.04 3.93 3.87 1whyA13 LEU 104 H -0.07 0.24 0.11 -0.55 8.37 8.10 1whyA13 LEU 104 HA -0.03 0.12 0.31 -0.75 4.35 3.99 1whyA13 LEU 104 HB2 -0.15 0.07 0.10 -0.04 1.64 1.62 1whyA13 LEU 104 HB3 -0.12 -0.06 0.09 -0.04 1.64 1.52 1whyA13 LEU 104 HG -0.09 0.04 -0.09 -0.04 1.64 1.46 1whyA13 LEU 104 HD13 -0.06 -0.00 -0.27 -0.04 0.93 0.56 1whyA13 LEU 104 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 1whyA13 ALA 105 H -0.06 0.11 -0.10 -0.55 8.40 7.81 1whyA13 ALA 105 HA -0.03 0.07 0.30 -0.75 4.34 3.92 1whyA13 ALA 105 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 1whyA13 ALA 106 H -0.01 0.03 -0.39 -0.55 8.40 7.48 1whyA13 ALA 106 HA 0.01 0.04 0.30 -0.75 4.34 3.93 1whyA13 ALA 106 HB3 0.01 0.00 0.10 -0.04 1.41 1.49 1whyA13 LEU 107 H 0.03 0.36 -0.11 -0.55 8.37 8.09 1whyA13 LEU 107 HA 0.09 0.03 0.39 -0.75 4.35 4.10 1whyA13 LEU 107 HB2 0.04 0.07 0.11 -0.04 1.64 1.82 1whyA13 LEU 107 HB3 0.24 -0.01 -0.04 -0.04 1.64 1.79 1whyA13 LEU 107 HG 0.04 -0.01 0.02 -0.04 1.64 1.65 1whyA13 LEU 107 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.78 1whyA13 LEU 107 HD23 0.10 0.01 -0.04 -0.04 0.89 0.91 1whyA13 ALA 108 H 0.02 0.57 -0.06 -0.55 8.40 8.39 1whyA13 ALA 108 HA 0.02 -0.04 0.28 -0.75 4.34 3.85 1whyA13 ALA 108 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 1whyA13 ARG 109 H 0.02 0.74 -0.24 -0.55 8.46 8.43 1whyA13 ARG 109 HA 0.01 -0.03 0.37 -0.75 4.34 3.94 1whyA13 ARG 109 HB2 0.00 -0.03 0.05 -0.04 1.90 1.89 1whyA13 ARG 109 HB3 0.00 0.12 0.08 -0.04 1.80 1.96 1whyA13 ARG 109 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.54 1whyA13 ARG 109 HG3 -0.01 0.01 -0.05 -0.04 1.67 1.58 1whyA13 ARG 109 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1whyA13 ARG 109 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.11 1whyA13 GLU 110 H 0.02 0.45 -0.08 -0.55 8.60 8.44 1whyA13 GLU 110 HA -0.09 -0.00 0.41 -0.75 4.29 3.85 1whyA13 GLU 110 HB2 -0.06 0.08 0.27 -0.04 2.09 2.34 1whyA13 GLU 110 HB3 -0.29 -0.03 0.00 -0.04 1.99 1.63 1whyA13 GLU 110 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 1whyA13 GLU 110 HG3 -0.01 -0.07 -0.02 -0.04 2.34 2.20 1whyA13 PHE 111 H 0.20 0.60 0.02 -0.55 8.34 8.60 1whyA13 PHE 111 HA 0.22 -0.00 0.32 -0.75 4.62 4.40 1whyA13 PHE 111 HB2 0.02 0.07 0.02 -0.04 3.15 3.22 1whyA13 PHE 111 HB3 0.18 -0.02 -0.11 -0.04 3.06 3.07 1whyA13 PHE 111 HD2 0.14 0.03 -0.11 -0.04 7.28 7.30 1whyA13 PHE 111 HE2 -0.03 -0.00 -0.12 -0.04 7.38 7.19 1whyA13 PHE 111 HZ -0.07 0.02 -0.11 -0.04 7.32 7.11 1whyA13 ASP 112 H 0.15 0.55 -0.26 -0.55 8.40 8.30 1whyA13 ASP 112 HA 0.17 0.21 0.35 -0.75 4.63 4.61 1whyA13 ASP 112 HB2 0.04 0.01 0.11 -0.04 2.71 2.83 1whyA13 ASP 112 HB3 0.02 0.22 0.08 -0.04 2.70 2.98 1whyA13 ARG 113 H -0.07 0.46 -0.47 -0.55 8.46 7.83 1whyA13 ARG 113 HA -0.10 -0.09 0.28 -0.75 4.34 3.68 1whyA13 ARG 113 HB2 -0.65 0.09 0.11 -0.04 1.90 1.41 1whyA13 ARG 113 HB3 -0.35 -0.12 0.02 -0.04 1.80 1.31 1whyA13 ARG 113 HG2 -0.13 0.17 0.21 -0.04 1.67 1.88 1whyA13 ARG 113 HG3 -0.22 -0.10 0.13 -0.04 1.67 1.44 1whyA13 ARG 113 HD2 -0.10 -0.04 0.04 -0.04 3.22 3.09 1whyA13 ARG 113 HD3 -0.07 -0.05 0.01 -0.04 3.22 3.06 1whyA13 PHE 114 H -0.18 0.55 -0.31 -0.55 8.34 7.84 1whyA13 PHE 114 HA 0.01 -0.02 0.51 -0.75 4.62 4.37 1whyA13 PHE 114 HB2 0.04 0.03 0.13 -0.04 3.15 3.30 1whyA13 PHE 114 HB3 -0.09 -0.11 0.04 -0.04 3.06 2.86 1whyA13 PHE 114 HD2 0.02 0.04 0.04 -0.04 7.28 7.33 1whyA13 PHE 114 HE2 -0.23 -0.02 -0.06 -0.04 7.38 7.03 1whyA13 PHE 114 HZ -0.14 0.01 -0.09 -0.04 7.32 7.06 1whyA13 GLY 115 H 0.50 0.28 0.05 -0.55 8.43 8.71 1whyA13 GLY 115 HA2 0.18 0.13 0.67 -0.51 4.01 4.47 1whyA13 GLY 115 HA3 0.29 -0.15 0.25 -0.51 4.01 3.89 1whyA13 SER 116 H 0.16 0.04 0.14 -0.55 8.46 8.26 1whyA13 SER 116 HA 0.07 0.10 0.47 -0.75 4.49 4.38 1whyA13 SER 116 HB2 0.08 -0.12 0.14 -0.04 3.95 4.01 1whyA13 SER 116 HB3 0.03 0.08 -0.00 -0.04 3.93 4.01 1whyA13 ILE 117 H -0.03 0.15 0.20 -0.55 8.25 8.02 1whyA13 ILE 117 HA -0.29 0.29 0.91 -0.75 4.18 4.33 1whyA13 ILE 117 HB -0.10 -0.03 0.06 -0.04 1.89 1.78 1whyA13 ILE 117 HG12 -0.60 0.01 -0.18 -0.04 1.49 0.69 1whyA13 ILE 117 HG13 -0.12 0.12 -0.09 -0.04 1.21 1.08 1whyA13 ILE 117 HG23 -0.20 -0.04 -0.20 -0.04 0.93 0.45 1whyA13 ILE 117 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.73 1whyA13 ARG 118 H -0.12 0.72 0.28 -0.55 8.46 8.79 1whyA13 ARG 118 HA -0.02 0.09 0.53 -0.75 4.34 4.18 1whyA13 ARG 118 HB2 -0.01 0.00 -0.06 -0.04 1.90 1.79 1whyA13 ARG 118 HB3 -0.03 -0.08 0.12 -0.04 1.80 1.77 1whyA13 ARG 118 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.63 1whyA13 ARG 118 HG3 0.00 -0.01 -0.06 -0.04 1.67 1.56 1whyA13 ARG 118 HD2 -0.00 -0.02 -0.10 -0.04 3.22 3.06 1whyA13 ARG 118 HD3 -0.01 0.07 -0.52 -0.04 3.22 2.71 1whyA13 THR 119 H -0.06 0.15 0.21 -0.55 8.28 8.03 1whyA13 THR 119 HA -0.04 0.16 0.59 -0.75 4.39 4.34 1whyA13 THR 119 HB -0.01 0.09 -0.19 -0.04 4.32 4.16 1whyA13 THR 119 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.04 1whyA13 ILE 120 H -0.03 0.22 0.17 -0.55 8.25 8.06 1whyA13 ILE 120 HA -0.04 0.51 0.97 -0.75 4.18 4.87 1whyA13 ILE 120 HB -0.07 -0.05 -0.03 -0.04 1.89 1.70 1whyA13 ILE 120 HG12 -0.17 0.05 -0.10 -0.04 1.49 1.23 1whyA13 ILE 120 HG13 -0.11 -0.12 -0.69 -0.04 1.21 0.26 1whyA13 ILE 120 HG23 -0.12 -0.04 -0.17 -0.04 0.93 0.56 1whyA13 ILE 120 HD13 -0.12 0.01 -0.12 -0.04 0.88 0.61 1whyA13 ASP 121 H -0.02 0.15 0.24 -0.55 8.40 8.21 1whyA13 ASP 121 HA -0.02 0.16 0.86 -0.75 4.63 4.88 1whyA13 ASP 121 HB2 0.05 -0.23 0.20 -0.04 2.71 2.68 1whyA13 ASP 121 HB3 -0.10 0.05 -0.05 -0.04 2.70 2.56 1whyA13 HIS 122 H -0.03 0.19 0.15 -0.55 8.41 8.17 1whyA13 HIS 122 HA -0.25 0.26 0.98 -0.75 4.63 4.88 1whyA13 HIS 122 HB2 -0.11 -0.00 -0.03 -0.04 3.26 3.08 1whyA13 HIS 122 HB3 -0.10 -0.01 0.17 -0.04 3.20 3.22 1whyA13 HIS 122 HD2 -0.06 -0.02 -0.01 -0.04 6.97 6.83 1whyA13 HIS 122 HE1 -0.06 0.09 -0.10 -0.04 7.75 7.64 1whyA13 VAL 123 H -0.58 0.51 0.18 -0.55 8.24 7.80 1whyA13 VAL 123 HA -0.38 0.16 0.97 -0.75 4.13 4.12 1whyA13 VAL 123 HB -0.75 -0.08 0.05 -0.04 2.12 1.31 1whyA13 VAL 123 HG13 0.03 -0.06 -0.08 -0.04 0.97 0.81 1whyA13 VAL 123 HG23 -0.61 0.06 -0.25 -0.04 0.95 0.10 1whyA13 LYS 124 H -0.22 0.12 0.14 -0.55 8.42 7.90 1whyA13 LYS 124 HA -0.17 0.25 0.68 -0.75 4.32 4.32 1whyA13 LYS 124 HB2 -0.08 -0.09 0.18 -0.04 1.87 1.84 1whyA13 LYS 124 HB3 -0.05 0.10 -0.02 -0.04 1.79 1.78 1whyA13 LYS 124 HG2 -0.22 -0.04 -0.14 -0.04 1.46 1.02 1whyA13 LYS 124 HG3 -0.02 0.02 -0.00 -0.04 1.46 1.42 1whyA13 LYS 124 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 1whyA13 LYS 124 HD3 -0.03 0.05 -0.08 -0.04 1.68 1.59 1whyA13 LYS 124 HE2 0.05 0.05 -0.01 -0.04 2.99 3.03 1whyA13 LYS 124 HE3 0.14 -0.02 -0.04 -0.04 2.99 3.03 1whyA13 GLY 125 H -0.04 0.03 0.12 -0.55 8.43 7.99 1whyA13 GLY 125 HA2 0.00 0.14 0.34 -0.51 4.01 3.98 1whyA13 GLY 125 HA3 0.02 -0.01 0.34 -0.51 4.01 3.85 1whyA13 ASP 126 H 0.07 -0.04 -0.14 -0.55 8.40 7.74 1whyA13 ASP 126 HA 0.10 0.18 0.41 -0.75 4.63 4.57 1whyA13 ASP 126 HB2 0.40 -0.13 -0.00 -0.04 2.71 2.93 1whyA13 ASP 126 HB3 0.36 0.05 -0.10 -0.04 2.70 2.97 1whyA13 SER 127 H -0.01 -0.20 -0.78 -0.55 8.46 6.92 1whyA13 SER 127 HA -0.11 0.29 0.36 -0.75 4.49 4.27 1whyA13 SER 127 HB2 0.02 0.22 -0.26 -0.04 3.95 3.88 1whyA13 SER 127 HB3 -0.03 -0.31 0.36 -0.04 3.93 3.92 1whyA13 PHE 128 H -0.22 -0.04 -0.01 -0.55 8.34 7.51 1whyA13 PHE 128 HA -0.33 0.38 1.09 -0.75 4.62 5.00 1whyA13 PHE 128 HB2 -0.32 0.04 0.15 -0.04 3.15 2.98 1whyA13 PHE 128 HB3 -0.01 0.03 -0.20 -0.04 3.06 2.84 1whyA13 PHE 128 HD2 -0.37 -0.06 -0.15 -0.04 7.28 6.66 1whyA13 PHE 128 HE2 0.01 -0.04 -0.09 -0.04 7.38 7.22 1whyA13 PHE 128 HZ 0.10 0.01 -0.10 -0.04 7.32 7.29 1whyA13 ALA 129 H -0.26 0.38 0.30 -0.55 8.40 8.27 1whyA13 ALA 129 HA -0.39 0.09 0.61 -0.75 4.34 3.89 1whyA13 ALA 129 HB3 -0.25 0.01 -0.01 -0.04 1.41 1.13 1whyA13 TYR 130 H 0.03 0.03 0.25 -0.55 8.29 8.05 1whyA13 TYR 130 HA 0.04 0.42 1.12 -0.75 4.56 5.38 1whyA13 TYR 130 HB2 0.12 -0.09 0.17 -0.04 3.06 3.22 1whyA13 TYR 130 HB3 0.09 0.04 -0.00 -0.04 2.98 3.07 1whyA13 TYR 130 HD2 0.29 0.11 -0.04 -0.04 7.15 7.48 1whyA13 TYR 130 HE2 0.16 0.00 -0.07 -0.04 6.85 6.90 1whyA13 ILE 131 H 0.03 0.48 0.29 -0.55 8.25 8.49 1whyA13 ILE 131 HA -0.14 0.22 1.00 -0.75 4.18 4.51 1whyA13 ILE 131 HB -0.24 0.03 0.10 -0.04 1.89 1.74 1whyA13 ILE 131 HG12 -0.39 -0.01 -0.14 -0.04 1.49 0.90 1whyA13 ILE 131 HG13 -0.40 -0.02 -0.25 -0.04 1.21 0.50 1whyA13 ILE 131 HG23 -0.44 0.01 -0.22 -0.04 0.93 0.23 1whyA13 ILE 131 HD13 -1.55 0.01 -0.13 -0.04 0.88 -0.84 1whyA13 GLN 132 H -0.11 0.33 0.29 -0.55 8.47 8.44 1whyA13 GLN 132 HA 0.05 0.22 0.87 -0.75 4.36 4.74 1whyA13 GLN 132 HB2 0.01 0.03 -0.02 -0.04 2.15 2.13 1whyA13 GLN 132 HB3 -0.03 -0.18 0.19 -0.04 2.02 1.96 1whyA13 GLN 132 HG2 0.01 -0.02 -0.08 -0.04 2.40 2.26 1whyA13 GLN 132 HG3 0.03 0.11 -0.32 -0.04 2.39 2.17 1whyA13 GLN 132 HE21 0.05 0.10 -0.07 -0.04 6.97 7.00 1whyA13 GLN 132 HE22 0.05 -0.09 -0.04 -0.04 7.69 7.56 1whyA13 TYR 133 H 0.19 0.30 0.12 -0.55 8.29 8.35 1whyA13 TYR 133 HA 0.05 0.32 0.99 -0.75 4.56 5.16 1whyA13 TYR 133 HB2 0.07 0.13 0.18 -0.04 3.06 3.40 1whyA13 TYR 133 HB3 0.06 -0.18 0.02 -0.04 2.98 2.85 1whyA13 TYR 133 HD2 0.09 0.07 -0.15 -0.04 7.15 7.11 1whyA13 TYR 133 HE2 0.18 0.06 -0.13 -0.04 6.85 6.92 1whyA13 GLU 134 H 0.16 0.40 0.19 -0.55 8.60 8.80 1whyA13 GLU 134 HA 0.06 0.06 0.37 -0.75 4.29 4.03 1whyA13 GLU 134 HB2 0.10 -0.05 0.14 -0.04 2.09 2.24 1whyA13 GLU 134 HB3 0.06 -0.00 0.02 -0.04 1.99 2.03 1whyA13 GLU 134 HG2 0.05 0.04 -0.05 -0.04 2.34 2.34 1whyA13 GLU 134 HG3 0.05 -0.01 0.00 -0.04 2.34 2.34 1whyA13 SER 135 H 0.15 0.05 -0.21 -0.55 8.46 7.91 1whyA13 SER 135 HA 0.05 0.27 0.90 -0.75 4.49 4.96 1whyA13 SER 135 HB2 0.06 -0.01 0.00 -0.04 3.95 3.96 1whyA13 SER 135 HB3 0.03 -0.16 0.09 -0.04 3.93 3.85 1whyA13 LEU 136 H 0.03 0.14 0.14 -0.55 8.37 8.14 1whyA13 LEU 136 HA 0.05 0.19 0.60 -0.75 4.35 4.43 1whyA13 LEU 136 HB2 0.01 0.04 0.11 -0.04 1.64 1.77 1whyA13 LEU 136 HB3 0.00 -0.06 0.14 -0.04 1.64 1.68 1whyA13 LEU 136 HG 0.00 -0.07 -0.09 -0.04 1.64 1.43 1whyA13 LEU 136 HD13 -0.03 0.00 0.05 -0.04 0.93 0.91 1whyA13 LEU 136 HD23 -0.03 0.01 -0.26 -0.04 0.89 0.57 1whyA13 ASP 137 H 0.00 0.10 0.09 -0.55 8.40 8.05 1whyA13 ASP 137 HA -0.01 0.10 0.33 -0.75 4.63 4.29 1whyA13 ASP 137 HB2 -0.00 -0.05 0.08 -0.04 2.71 2.69 1whyA13 ASP 137 HB3 -0.01 0.09 0.03 -0.04 2.70 2.77 1whyA13 ALA 138 H -0.02 0.02 -0.35 -0.55 8.40 7.50 1whyA13 ALA 138 HA -0.09 0.08 0.26 -0.75 4.34 3.84 1whyA13 ALA 138 HB3 -0.09 0.02 -0.11 -0.04 1.41 1.19 1whyA13 ALA 139 H -0.13 0.15 -0.48 -0.55 8.40 7.39 1whyA13 ALA 139 HA -0.51 0.01 0.31 -0.75 4.34 3.39 1whyA13 ALA 139 HB3 0.12 0.06 0.08 -0.04 1.41 1.62 1whyA13 GLN 140 H 0.01 0.42 -0.17 -0.55 8.47 8.18 1whyA13 GLN 140 HA 0.32 0.01 0.33 -0.75 4.36 4.27 1whyA13 GLN 140 HB2 0.02 0.12 0.14 -0.04 2.15 2.39 1whyA13 GLN 140 HB3 0.11 -0.03 -0.01 -0.04 2.02 2.06 1whyA13 GLN 140 HG2 0.11 -0.03 -0.03 -0.04 2.40 2.41 1whyA13 GLN 140 HG3 0.03 0.04 -0.12 -0.04 2.39 2.30 1whyA13 GLN 140 HE21 0.08 0.01 0.00 -0.04 6.97 7.03 1whyA13 GLN 140 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 1whyA13 ALA 141 H -0.11 0.47 -0.13 -0.55 8.40 8.08 1whyA13 ALA 141 HA -0.14 -0.02 0.35 -0.75 4.34 3.77 1whyA13 ALA 141 HB3 -0.18 0.02 0.06 -0.04 1.41 1.27 1whyA13 ALA 142 H -0.56 0.54 -0.09 -0.55 8.40 7.74 1whyA13 ALA 142 HA -1.95 -0.02 0.36 -0.75 4.34 1.97 1whyA13 ALA 142 HB3 -0.24 0.02 0.06 -0.04 1.41 1.21 1whyA13 CYS 143 H -0.21 0.58 -0.27 -0.55 8.50 8.05 1whyA13 CYS 143 HA -0.11 -0.05 0.31 -0.75 4.58 3.96 1whyA13 CYS 143 HB2 -0.26 0.04 0.03 -0.04 2.97 2.74 1whyA13 CYS 143 HB3 -0.24 0.10 0.21 -0.04 2.97 3.00 1whyA13 ALA 144 H -0.14 0.56 0.02 -0.55 8.40 8.28 1whyA13 ALA 144 HA -0.07 0.02 0.43 -0.75 4.34 3.97 1whyA13 ALA 144 HB3 -0.03 -0.02 0.08 -0.04 1.41 1.40 1whyA13 LYS 145 H -0.18 0.55 0.01 -0.55 8.42 8.25 1whyA13 LYS 145 HA 0.02 -0.03 0.29 -0.75 4.32 3.85 1whyA13 LYS 145 HB2 -0.45 0.12 0.10 -0.04 1.87 1.60 1whyA13 LYS 145 HB3 0.17 -0.04 -0.08 -0.04 1.79 1.80 1whyA13 LYS 145 HG2 0.23 -0.07 -0.05 -0.04 1.46 1.53 1whyA13 LYS 145 HG3 0.09 -0.02 0.01 -0.04 1.46 1.49 1whyA13 LYS 145 HD2 -0.09 -0.02 0.10 -0.04 1.69 1.65 1whyA13 LYS 145 HD3 -0.14 -0.09 -0.00 -0.04 1.68 1.41 1whyA13 LYS 145 HE2 -0.00 -0.07 -0.00 -0.04 2.99 2.88 1whyA13 LYS 145 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.97 1whyA13 MET 146 H -0.21 0.57 -0.09 -0.55 8.47 8.19 1whyA13 MET 146 HA -0.12 -0.10 0.32 -0.75 4.52 3.86 1whyA13 MET 146 HB2 -0.12 0.19 0.14 -0.04 2.15 2.31 1whyA13 MET 146 HB3 -0.21 -0.17 -0.03 -0.04 2.03 1.58 1whyA13 MET 146 HG2 -0.33 0.11 0.12 -0.04 2.63 2.49 1whyA13 MET 146 HG3 -1.08 -0.12 -0.04 -0.04 2.56 1.28 1whyA13 MET 146 HE3 -1.18 -0.03 -0.03 -0.04 2.10 0.81 1whyA13 ARG 147 H -0.05 0.60 -0.10 -0.55 8.46 8.36 1whyA13 ARG 147 HA 0.02 -0.22 0.48 -0.75 4.34 3.87 1whyA13 ARG 147 HB2 -0.03 0.23 0.36 -0.04 1.90 2.42 1whyA13 ARG 147 HB3 0.01 -0.13 0.17 -0.04 1.80 1.80 1whyA13 ARG 147 HG2 0.00 -0.14 0.24 -0.04 1.67 1.73 1whyA13 ARG 147 HG3 -0.06 0.07 0.25 -0.04 1.67 1.89 1whyA13 ARG 147 HD2 -0.12 -0.04 0.08 -0.04 3.22 3.10 1whyA13 ARG 147 HD3 -0.10 -0.10 -0.16 -0.04 3.22 2.82 1whyA13 GLY 148 H 0.07 0.37 0.46 -0.55 8.43 8.78 1whyA13 GLY 148 HA2 0.06 -0.09 0.36 -0.51 4.01 3.83 1whyA13 GLY 148 HA3 0.05 0.09 0.85 -0.51 4.01 4.49 1whyA13 PHE 149 H 0.19 -0.00 0.37 -0.55 8.34 8.34 1whyA13 PHE 149 HA -0.01 0.19 0.57 -0.75 4.62 4.61 1whyA13 PHE 149 HB2 -0.04 0.14 0.27 -0.04 3.15 3.48 1whyA13 PHE 149 HB3 -0.02 -0.17 0.16 -0.04 3.06 2.99 1whyA13 PHE 149 HD2 -0.03 0.08 0.01 -0.04 7.28 7.31 1whyA13 PHE 149 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.25 1whyA13 PHE 149 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.17 1whyA13 PRO 150 HA -0.11 0.18 0.27 -0.51 4.44 4.27 1whyA13 PRO 150 HB2 -0.21 -0.01 0.04 -0.04 2.28 2.06 1whyA13 PRO 150 HB3 -0.17 0.03 0.08 -0.04 2.02 1.92 1whyA13 PRO 150 HG2 -0.71 -0.05 -0.02 -0.04 2.03 1.21 1whyA13 PRO 150 HG3 -0.38 0.02 0.06 -0.04 2.03 1.69 1whyA13 PRO 150 HD2 -1.82 0.02 0.22 -0.04 3.68 2.06 1whyA13 PRO 150 HD3 -0.32 0.27 0.24 -0.04 3.65 3.80 1whyA13 LEU 151 H -0.11 -0.09 -0.93 -0.55 8.37 6.70 1whyA13 LEU 151 HA 0.00 -0.12 0.29 -0.75 4.35 3.77 1whyA13 LEU 151 HB2 0.34 -0.06 0.04 -0.04 1.64 1.92 1whyA13 LEU 151 HB3 0.10 0.08 0.05 -0.04 1.64 1.82 1whyA13 LEU 151 HG 0.15 -0.03 -0.01 -0.04 1.64 1.71 1whyA13 LEU 151 HD13 0.16 -0.01 -0.04 -0.04 0.93 0.99 1whyA13 LEU 151 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.75 1whyA13 GLY 152 H -0.03 -0.00 0.24 -0.55 8.43 8.09 1whyA13 GLY 152 HA2 -0.01 -0.11 0.38 -0.51 4.01 3.76 1whyA13 GLY 152 HA3 -0.00 0.02 0.84 -0.51 4.01 4.35 1whyA13 GLY 153 H -0.01 0.01 0.22 -0.55 8.43 8.11 1whyA13 GLY 153 HA2 -0.02 0.17 0.67 -0.51 4.01 4.33 1whyA13 GLY 153 HA3 -0.01 -0.09 0.41 -0.51 4.01 3.80 1whyA13 PRO 154 HA -0.02 0.18 0.33 -0.51 4.44 4.42 1whyA13 PRO 154 HB2 -0.01 0.03 0.04 -0.04 2.28 2.30 1whyA13 PRO 154 HB3 -0.02 0.03 0.10 -0.04 2.02 2.10 1whyA13 PRO 154 HG2 -0.01 0.01 0.00 -0.04 2.03 1.99 1whyA13 PRO 154 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1whyA13 PRO 154 HD2 -0.01 0.02 0.22 -0.04 3.68 3.87 1whyA13 PRO 154 HD3 -0.02 0.16 0.20 -0.04 3.65 3.95 1whyA13 ASP 155 H -0.00 -0.12 -0.65 -0.55 8.40 7.08 1whyA13 ASP 155 HA 0.00 0.21 0.77 -0.75 4.63 4.86 1whyA13 ASP 155 HB2 0.01 0.02 -0.02 -0.04 2.71 2.68 1whyA13 ASP 155 HB3 0.00 -0.01 -0.02 -0.04 2.70 2.63 1whyA13 ARG 156 H 0.00 -0.12 -0.07 -0.55 8.46 7.71 1whyA13 ARG 156 HA 0.02 0.01 0.47 -0.75 4.34 4.08 1whyA13 ARG 156 HB2 0.01 0.11 0.31 -0.04 1.90 2.28 1whyA13 ARG 156 HB3 0.02 0.04 0.08 -0.04 1.80 1.89 1whyA13 ARG 156 HG2 0.01 -0.14 0.11 -0.04 1.67 1.60 1whyA13 ARG 156 HG3 0.01 -0.05 0.09 -0.04 1.67 1.68 1whyA13 ARG 156 HD2 0.01 0.06 0.01 -0.04 3.22 3.26 1whyA13 ARG 156 HD3 0.01 0.03 -0.06 -0.04 3.22 3.16 1whyA13 ARG 157 H 0.03 0.18 0.29 -0.55 8.46 8.41 1whyA13 ARG 157 HA 0.05 0.53 0.95 -0.75 4.34 5.12 1whyA13 ARG 157 HB2 0.03 -0.05 0.05 -0.04 1.90 1.89 1whyA13 ARG 157 HB3 0.05 -0.09 -0.03 -0.04 1.80 1.68 1whyA13 ARG 157 HG2 0.02 0.09 -0.32 -0.04 1.67 1.41 1whyA13 ARG 157 HG3 0.01 -0.02 -0.76 -0.04 1.67 0.86 1whyA13 ARG 157 HD2 0.01 0.08 -0.11 -0.04 3.22 3.16 1whyA13 ARG 157 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.10 1whyA13 LEU 158 H 0.12 0.22 0.26 -0.55 8.37 8.42 1whyA13 LEU 158 HA 0.03 0.13 0.55 -0.75 4.35 4.31 1whyA13 LEU 158 HB2 0.09 -0.02 0.20 -0.04 1.64 1.87 1whyA13 LEU 158 HB3 0.04 0.01 -0.03 -0.04 1.64 1.62 1whyA13 LEU 158 HG 0.20 0.04 0.09 -0.04 1.64 1.92 1whyA13 LEU 158 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.81 1whyA13 LEU 158 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 1whyA13 ARG 159 H -0.03 0.33 0.29 -0.55 8.46 8.50 1whyA13 ARG 159 HA 0.06 0.13 0.89 -0.75 4.34 4.67 1whyA13 ARG 159 HB2 -0.00 0.12 0.23 -0.04 1.90 2.21 1whyA13 ARG 159 HB3 0.21 -0.06 0.03 -0.04 1.80 1.94 1whyA13 ARG 159 HG2 0.14 -0.06 -0.00 -0.04 1.67 1.70 1whyA13 ARG 159 HG3 0.10 0.01 -0.01 -0.04 1.67 1.73 1whyA13 ARG 159 HD2 0.05 -0.02 -0.07 -0.04 3.22 3.14 1whyA13 ARG 159 HD3 0.04 0.01 -0.19 -0.04 3.22 3.04 1whyA13 VAL 160 H 0.05 0.25 0.15 -0.55 8.24 8.14 1whyA13 VAL 160 HA 0.04 0.43 1.16 -0.75 4.13 5.00 1whyA13 VAL 160 HB -0.00 0.11 0.19 -0.04 2.12 2.38 1whyA13 VAL 160 HG13 0.07 0.01 -0.09 -0.04 0.97 0.91 1whyA13 VAL 160 HG23 0.12 -0.00 -0.27 -0.04 0.95 0.75 1whyA13 ASP 161 H 0.37 0.46 0.28 -0.55 8.40 8.95 1whyA13 ASP 161 HA -0.00 0.20 0.95 -0.75 4.63 5.03 1whyA13 ASP 161 HB2 0.38 -0.02 -0.02 -0.04 2.71 3.01 1whyA13 ASP 161 HB3 0.11 0.04 0.03 -0.04 2.70 2.84 1whyA13 PHE 162 H 0.08 0.15 0.15 -0.55 8.34 8.17 1whyA13 PHE 162 HA 0.12 0.12 0.60 -0.75 4.62 4.70 1whyA13 PHE 162 HB2 0.05 -0.01 0.15 -0.04 3.15 3.30 1whyA13 PHE 162 HB3 0.05 0.06 -0.06 -0.04 3.06 3.07 1whyA13 PHE 162 HD2 0.05 0.09 0.07 -0.04 7.28 7.44 1whyA13 PHE 162 HE2 0.02 0.03 -0.08 -0.04 7.38 7.31 1whyA13 PHE 162 HZ -0.01 -0.03 0.02 -0.04 7.32 7.26 1whyA13 ALA 163 H 0.30 0.36 0.15 -0.55 8.40 8.65 1whyA13 ALA 163 HA 0.11 0.18 0.78 -0.75 4.34 4.65 1whyA13 ALA 163 HB3 0.20 -0.01 -0.07 -0.04 1.41 1.49 1whyA13 LYS 164 H 0.08 0.26 -0.14 -0.55 8.42 8.07 1whyA13 LYS 164 HA 0.02 0.00 0.31 -0.75 4.32 3.90 1whyA13 LYS 164 HB2 0.02 0.04 0.04 -0.04 1.87 1.93 1whyA13 LYS 164 HB3 0.01 0.00 0.00 -0.04 1.79 1.76 1whyA13 LYS 164 HG2 -0.01 0.01 -0.23 -0.04 1.46 1.19 1whyA13 LYS 164 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.40 1whyA13 LYS 164 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 1whyA13 LYS 164 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.56 1whyA13 LYS 164 HE2 -0.02 0.04 -0.10 -0.04 2.99 2.86 1whyA13 LYS 164 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.88 1whyA13 SER 165 H -0.01 0.09 0.09 -0.55 8.46 8.09 1whyA13 SER 165 HA -0.03 0.18 0.74 -0.75 4.49 4.62 1whyA13 SER 165 HB2 -0.01 -0.05 0.21 -0.04 3.95 4.06 1whyA13 SER 165 HB3 -0.02 0.03 0.06 -0.04 3.93 3.95 1whyA13 GLY 166 H -0.02 0.29 0.01 -0.55 8.43 8.16 1whyA13 GLY 166 HA2 -0.02 0.14 0.69 -0.51 4.01 4.31 1whyA13 GLY 166 HA3 -0.02 0.03 0.22 -0.51 4.01 3.74 1whyA13 PRO 167 HA -0.01 0.04 0.43 -0.51 4.44 4.38 1whyA13 PRO 167 HB2 -0.01 0.01 -0.06 -0.04 2.28 2.18 1whyA13 PRO 167 HB3 -0.01 0.03 0.08 -0.04 2.02 2.07 1whyA13 PRO 167 HG2 -0.01 0.02 0.11 -0.04 2.03 2.10 1whyA13 PRO 167 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1whyA13 PRO 167 HD2 -0.02 0.07 0.21 -0.04 3.68 3.90 1whyA13 PRO 167 HD3 -0.02 0.17 0.20 -0.04 3.65 3.97 1whyA13 SER 168 H -0.01 0.20 0.15 -0.55 8.46 8.25 1whyA13 SER 168 HA -0.01 0.13 0.83 -0.75 4.49 4.68 1whyA13 SER 168 HB2 -0.02 -0.01 0.05 -0.04 3.95 3.93 1whyA13 SER 168 HB3 -0.01 -0.01 -0.09 -0.04 3.93 3.78 1whyA13 SER 169 H -0.01 0.21 0.09 -0.55 8.46 8.21 1whyA13 SER 169 HA -0.01 0.18 0.95 -0.75 4.49 4.86 1whyA13 SER 169 HB2 -0.01 0.02 -0.04 -0.04 3.95 3.88 1whyA13 SER 169 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.97 1whyA13 GLY 170 H -0.00 0.30 0.05 -0.55 8.43 8.23 1whyA13 GLY 170 HA2 -0.00 0.08 0.16 -0.51 4.01 3.73 1whyA13 GLY 170 HA3 -0.00 0.16 0.31 -0.51 4.01 3.96