============================================================================= 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. PHE 6 1.000 20.705 53.052 12.718 -99.200 -91.000 TRP 10 1.040 17.882 48.645 14.478 -99.200 -91.000 TRP6 10 1.020 17.953 46.293 14.236 -99.200 -91.000 TYR 14 0.840 16.146 42.066 16.592 -99.200 -91.000 HIS 16 0.900 17.583 45.894 26.432 -99.200 -91.000 PHE 22 1.000 12.106 34.954 21.978 -99.200 -91.000 PHE 25 1.000 5.500 34.865 21.596 -99.200 -91.000 HIS 31 0.900 -4.472 33.339 31.635 -99.200 -91.000 TYR 40 0.840 -7.164 18.653 32.381 -99.200 -91.000 HIS 46 0.900 -19.326 17.362 39.009 -99.200 -91.000 TYR 48 0.840 -13.394 12.763 45.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ik7B1 SER 81 HA 0.01 0.02 0.25 -0.75 4.49 4.01 1ik7B1 SER 81 HB2 0.01 0.13 0.09 -0.04 3.95 4.14 1ik7B1 SER 81 HB3 0.02 -0.08 0.08 -0.04 3.93 3.90 1ik7B1 ALA 82 H 0.01 0.19 0.14 -0.55 8.40 8.20 1ik7B1 ALA 82 HA 0.05 0.15 0.54 -0.75 4.34 4.33 1ik7B1 ALA 82 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 1ik7B1 SER 83 H 0.02 0.08 -0.15 -0.55 8.46 7.86 1ik7B1 SER 83 HA 0.02 0.15 0.58 -0.75 4.49 4.49 1ik7B1 SER 83 HB2 -0.03 0.03 0.08 -0.04 3.95 4.00 1ik7B1 SER 83 HB3 0.00 0.01 0.06 -0.04 3.93 3.95 1ik7B1 ASN 84 H 0.04 0.14 -0.17 -0.55 8.53 7.99 1ik7B1 ASN 84 HA 0.06 0.07 0.48 -0.75 4.76 4.62 1ik7B1 ASN 84 HB2 0.03 0.16 0.09 -0.04 2.88 3.12 1ik7B1 ASN 84 HB3 0.04 0.04 0.01 -0.04 2.79 2.83 1ik7B1 ASN 84 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1ik7B1 ASN 84 HD22 0.02 0.06 0.02 -0.04 7.74 7.79 1ik7B1 GLU 85 H 0.07 0.28 -0.34 -0.55 8.60 8.06 1ik7B1 GLU 85 HA 0.06 0.07 0.44 -0.75 4.29 4.10 1ik7B1 GLU 85 HB2 0.05 0.13 0.12 -0.04 2.09 2.35 1ik7B1 GLU 85 HB3 0.08 0.06 0.15 -0.04 1.99 2.24 1ik7B1 GLU 85 HG2 0.06 -0.00 -0.00 -0.04 2.34 2.35 1ik7B1 GLU 85 HG3 0.07 -0.03 -0.17 -0.04 2.34 2.17 1ik7B1 PHE 86 H 0.22 0.28 -0.36 -0.55 8.34 7.93 1ik7B1 PHE 86 HA 0.07 0.05 0.46 -0.75 4.62 4.44 1ik7B1 PHE 86 HB2 0.02 0.09 0.19 -0.04 3.15 3.40 1ik7B1 PHE 86 HB3 0.00 0.15 0.24 -0.04 3.06 3.40 1ik7B1 PHE 86 HD2 -0.01 0.02 -0.08 -0.04 7.28 7.17 1ik7B1 PHE 86 HE2 -0.14 0.01 -0.03 -0.04 7.38 7.18 1ik7B1 PHE 86 HZ 0.03 0.01 -0.02 -0.04 7.32 7.31 1ik7B1 LEU 87 H 0.23 0.52 -0.06 -0.55 8.37 8.50 1ik7B1 LEU 87 HA 0.14 0.01 0.41 -0.75 4.35 4.15 1ik7B1 LEU 87 HB2 0.09 0.07 0.12 -0.04 1.64 1.88 1ik7B1 LEU 87 HB3 0.08 -0.02 0.06 -0.04 1.64 1.71 1ik7B1 LEU 87 HG 0.15 0.19 0.10 -0.04 1.64 2.04 1ik7B1 LEU 87 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1ik7B1 LEU 87 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 1ik7B1 ASN 88 H 0.07 0.38 -0.44 -0.55 8.53 7.99 1ik7B1 ASN 88 HA 0.07 0.06 0.60 -0.75 4.76 4.74 1ik7B1 ASN 88 HB2 0.04 0.11 0.16 -0.04 2.88 3.15 1ik7B1 ASN 88 HB3 0.03 -0.04 0.01 -0.04 2.79 2.76 1ik7B1 ASN 88 HD21 0.03 -0.06 -0.03 -0.04 7.03 6.93 1ik7B1 ASN 88 HD22 0.04 -0.02 -0.03 -0.04 7.74 7.69 1ik7B1 ILE 89 H 0.01 0.46 -0.04 -0.55 8.25 8.13 1ik7B1 ILE 89 HA -0.01 0.04 0.48 -0.75 4.18 3.93 1ik7B1 ILE 89 HB -0.10 0.10 0.21 -0.04 1.89 2.06 1ik7B1 ILE 89 HG12 0.01 0.39 0.20 -0.04 1.49 2.05 1ik7B1 ILE 89 HG13 0.00 -0.05 0.05 -0.04 1.21 1.18 1ik7B1 ILE 89 HG23 -0.05 -0.02 -0.03 -0.04 0.93 0.79 1ik7B1 ILE 89 HD13 0.00 -0.02 0.00 -0.04 0.88 0.83 1ik7B1 TRP 90 H -0.00 0.62 -0.07 -0.55 7.97 7.97 1ik7B1 TRP 90 HA -0.19 0.03 0.43 -0.75 4.62 4.13 1ik7B1 TRP 90 HB2 -0.76 0.08 0.08 -0.04 3.23 2.59 1ik7B1 TRP 90 HB3 -0.20 0.02 0.10 -0.04 3.23 3.11 1ik7B1 TRP 90 HD1 -0.18 0.01 0.00 -0.04 7.22 7.01 1ik7B1 TRP 90 HE1 0.04 0.01 -0.01 -0.04 10.20 10.20 1ik7B1 TRP 90 HE3 -0.07 0.08 -0.26 -0.04 7.59 7.30 1ik7B1 TRP 90 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.36 1ik7B1 TRP 90 HZ3 -0.38 0.01 -0.03 -0.04 7.13 6.69 1ik7B1 TRP 90 HH2 -0.55 0.01 -0.02 -0.04 7.19 6.59 1ik7B1 GLY 91 H 0.25 0.52 -0.19 -0.55 8.43 8.46 1ik7B1 GLY 91 HA2 0.19 -0.01 0.42 -0.51 4.01 4.10 1ik7B1 GLY 91 HA3 0.17 0.14 0.34 -0.51 4.01 4.15 1ik7B1 GLY 92 H -0.00 0.43 -0.35 -0.55 8.43 7.96 1ik7B1 GLY 92 HA2 -0.07 0.02 0.50 -0.51 4.01 3.96 1ik7B1 GLY 92 HA3 -0.00 0.11 0.31 -0.51 4.01 3.91 1ik7B1 GLN 93 H -0.14 0.47 -0.09 -0.55 8.47 8.17 1ik7B1 GLN 93 HA -0.06 0.01 0.45 -0.75 4.36 4.01 1ik7B1 GLN 93 HB2 -0.36 0.12 0.21 -0.04 2.15 2.08 1ik7B1 GLN 93 HB3 -0.22 -0.05 0.06 -0.04 2.02 1.77 1ik7B1 GLN 93 HG2 -0.09 -0.05 0.06 -0.04 2.40 2.27 1ik7B1 GLN 93 HG3 -0.10 0.20 0.15 -0.04 2.39 2.60 1ik7B1 GLN 93 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.85 1ik7B1 GLN 93 HE22 -0.06 -0.01 0.01 -0.04 7.69 7.59 1ik7B1 TYR 94 H -0.41 0.58 -0.15 -0.55 8.29 7.76 1ik7B1 TYR 94 HA -0.47 0.01 0.43 -0.75 4.56 3.77 1ik7B1 TYR 94 HB2 -1.65 0.01 0.08 -0.04 3.06 1.47 1ik7B1 TYR 94 HB3 -0.61 0.09 0.17 -0.04 2.98 2.59 1ik7B1 TYR 94 HD2 -0.22 0.03 -0.04 -0.04 7.15 6.88 1ik7B1 TYR 94 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 1ik7B1 ASN 95 H -0.13 0.63 -0.06 -0.55 8.53 8.42 1ik7B1 ASN 95 HA -0.32 -0.00 0.49 -0.75 4.76 4.18 1ik7B1 ASN 95 HB2 -0.23 0.10 0.22 -0.04 2.88 2.93 1ik7B1 ASN 95 HB3 -0.22 -0.06 0.05 -0.04 2.79 2.53 1ik7B1 ASN 95 HD21 0.03 -0.07 -0.00 -0.04 7.03 6.95 1ik7B1 ASN 95 HD22 -0.06 -0.03 -0.02 -0.04 7.74 7.59 1ik7B1 HIS 96 H -0.19 0.62 -0.12 -0.55 8.41 8.18 1ik7B1 HIS 96 HA -0.14 0.01 0.45 -0.75 4.63 4.20 1ik7B1 HIS 96 HB2 -0.14 0.14 0.18 -0.04 3.26 3.40 1ik7B1 HIS 96 HB3 -0.12 -0.04 0.02 -0.04 3.20 3.02 1ik7B1 HIS 96 HD2 -0.07 -0.03 0.04 -0.04 6.97 6.85 1ik7B1 HIS 96 HE1 -0.05 -0.02 0.00 -0.04 7.75 7.64 1ik7B1 THR 97 H -0.21 0.46 -0.25 -0.55 8.28 7.73 1ik7B1 THR 97 HA -0.16 0.02 0.50 -0.75 4.39 3.99 1ik7B1 THR 97 HB -0.32 0.10 0.19 -0.04 4.32 4.25 1ik7B1 THR 97 HG23 -0.17 -0.03 -0.02 -0.04 1.22 0.96 1ik7B1 VAL 98 H -0.49 0.60 -0.03 -0.55 8.24 7.77 1ik7B1 VAL 98 HA -0.50 0.02 0.50 -0.75 4.13 3.39 1ik7B1 VAL 98 HB -0.57 0.11 0.18 -0.04 2.12 1.80 1ik7B1 VAL 98 HG13 -0.80 -0.02 -0.02 -0.04 0.97 0.08 1ik7B1 VAL 98 HG23 -0.93 0.06 0.07 -0.04 0.95 0.11 1ik7B1 GLN 99 H -0.30 0.54 -0.18 -0.55 8.47 7.99 1ik7B1 GLN 99 HA -0.18 0.01 0.44 -0.75 4.36 3.87 1ik7B1 GLN 99 HB2 -0.10 0.13 0.18 -0.04 2.15 2.31 1ik7B1 GLN 99 HB3 -0.05 -0.05 0.03 -0.04 2.02 1.90 1ik7B1 GLN 99 HG2 -0.07 -0.07 0.04 -0.04 2.40 2.27 1ik7B1 GLN 99 HG3 -0.19 0.19 0.10 -0.04 2.39 2.46 1ik7B1 GLN 99 HE21 -0.09 -0.02 -0.02 -0.04 6.97 6.80 1ik7B1 GLN 99 HE22 -0.07 -0.02 -0.01 -0.04 7.69 7.56 1ik7B1 THR 100 H -0.16 0.47 -0.21 -0.55 8.28 7.83 1ik7B1 THR 100 HA -0.08 0.01 0.44 -0.75 4.39 4.01 1ik7B1 THR 100 HB -0.14 0.16 0.22 -0.04 4.32 4.51 1ik7B1 THR 100 HG23 -0.10 -0.02 -0.03 -0.04 1.22 1.03 1ik7B1 LEU 101 H -0.26 0.46 -0.21 -0.55 8.37 7.82 1ik7B1 LEU 101 HA -0.31 0.01 0.38 -0.75 4.35 3.67 1ik7B1 LEU 101 HB2 -0.27 0.07 0.16 -0.04 1.64 1.56 1ik7B1 LEU 101 HB3 -0.39 0.16 0.21 -0.04 1.64 1.57 1ik7B1 LEU 101 HG -0.64 -0.04 -0.12 -0.04 1.64 0.80 1ik7B1 LEU 101 HD13 -0.35 -0.01 0.05 -0.04 0.93 0.58 1ik7B1 LEU 101 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.82 1ik7B1 PHE 102 H -0.18 0.55 -0.10 -0.55 8.34 8.05 1ik7B1 PHE 102 HA 0.05 -0.00 0.49 -0.75 4.62 4.40 1ik7B1 PHE 102 HB2 -0.03 0.12 0.19 -0.04 3.15 3.39 1ik7B1 PHE 102 HB3 0.03 -0.05 0.05 -0.04 3.06 3.05 1ik7B1 PHE 102 HD2 0.07 -0.04 -0.04 -0.04 7.28 7.23 1ik7B1 PHE 102 HE2 0.09 -0.02 -0.01 -0.04 7.38 7.40 1ik7B1 PHE 102 HZ 0.05 -0.02 0.00 -0.04 7.32 7.31 1ik7B1 ALA 103 H 0.03 0.60 -0.14 -0.55 8.40 8.33 1ik7B1 ALA 103 HA 0.05 -0.01 0.46 -0.75 4.34 4.09 1ik7B1 ALA 103 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1ik7B1 LEU 104 H -0.10 0.48 -0.25 -0.55 8.37 7.95 1ik7B1 LEU 104 HA -0.03 0.01 0.53 -0.75 4.35 4.11 1ik7B1 LEU 104 HB2 -0.27 0.17 0.21 -0.04 1.64 1.71 1ik7B1 LEU 104 HB3 -0.12 -0.07 0.04 -0.04 1.64 1.45 1ik7B1 LEU 104 HG -0.10 0.12 0.05 -0.04 1.64 1.67 1ik7B1 LEU 104 HD13 -0.12 -0.02 -0.03 -0.04 0.93 0.72 1ik7B1 LEU 104 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 1ik7B1 PHE 105 H -0.08 0.49 -0.07 -0.55 8.34 8.12 1ik7B1 PHE 105 HA 0.02 0.01 0.46 -0.75 4.62 4.36 1ik7B1 PHE 105 HB2 0.05 0.14 0.22 -0.04 3.15 3.52 1ik7B1 PHE 105 HB3 0.00 -0.05 0.04 -0.04 3.06 3.00 1ik7B1 PHE 105 HD2 0.09 -0.03 0.01 -0.04 7.28 7.31 1ik7B1 PHE 105 HE2 0.12 -0.02 -0.02 -0.04 7.38 7.42 1ik7B1 PHE 105 HZ 0.06 -0.02 -0.01 -0.04 7.32 7.32 1ik7B1 LYS 106 H 0.14 0.57 -0.10 -0.55 8.42 8.48 1ik7B1 LYS 106 HA 0.07 -0.00 0.45 -0.75 4.32 4.08 1ik7B1 LYS 106 HB2 0.06 0.17 0.19 -0.04 1.87 2.24 1ik7B1 LYS 106 HB3 0.04 -0.05 0.02 -0.04 1.79 1.76 1ik7B1 LYS 106 HG2 0.03 -0.06 0.06 -0.04 1.46 1.45 1ik7B1 LYS 106 HG3 0.07 0.18 0.08 -0.04 1.46 1.75 1ik7B1 LYS 106 HD2 0.04 0.01 0.01 -0.04 1.69 1.72 1ik7B1 LYS 106 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 1ik7B1 LYS 106 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1ik7B1 LYS 106 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1ik7B1 LYS 107 H 0.05 0.49 -0.21 -0.55 8.42 8.19 1ik7B1 LYS 107 HA 0.04 -0.01 0.43 -0.75 4.32 4.03 1ik7B1 LYS 107 HB2 0.02 0.09 0.17 -0.04 1.87 2.11 1ik7B1 LYS 107 HB3 0.02 0.14 0.18 -0.04 1.79 2.08 1ik7B1 LYS 107 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.34 1ik7B1 LYS 107 HG3 0.02 -0.04 0.08 -0.04 1.46 1.48 1ik7B1 LYS 107 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1ik7B1 LYS 107 HD3 -0.02 0.01 0.01 -0.04 1.68 1.65 1ik7B1 LYS 107 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1ik7B1 LYS 107 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1ik7B1 LEU 108 H 0.09 0.48 -0.20 -0.55 8.37 8.19 1ik7B1 LEU 108 HA 0.06 0.02 0.53 -0.75 4.35 4.21 1ik7B1 LEU 108 HB2 0.09 0.03 0.13 -0.04 1.64 1.85 1ik7B1 LEU 108 HB3 0.13 0.13 0.20 -0.04 1.64 2.06 1ik7B1 LEU 108 HG 0.07 -0.03 -0.15 -0.04 1.64 1.49 1ik7B1 LEU 108 HD13 0.04 -0.02 0.06 -0.04 0.93 0.97 1ik7B1 LEU 108 HD23 0.09 -0.00 0.01 -0.04 0.89 0.94 1ik7B1 LYS 109 H 0.08 0.60 -0.02 -0.55 8.42 8.52 1ik7B1 LYS 109 HA 0.03 0.00 0.47 -0.75 4.32 4.07 1ik7B1 LYS 109 HB2 0.03 0.10 0.20 -0.04 1.87 2.16 1ik7B1 LYS 109 HB3 0.01 -0.05 0.06 -0.04 1.79 1.76 1ik7B1 LYS 109 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.41 1ik7B1 LYS 109 HG3 0.04 0.23 0.10 -0.04 1.46 1.79 1ik7B1 LYS 109 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 1ik7B1 LYS 109 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 1ik7B1 LYS 109 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1ik7B1 LYS 109 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1ik7B1 LEU 110 H 0.05 0.64 -0.09 -0.55 8.37 8.42 1ik7B1 LEU 110 HA 0.01 0.00 0.44 -0.75 4.35 4.05 1ik7B1 LEU 110 HB2 0.02 0.01 0.11 -0.04 1.64 1.75 1ik7B1 LEU 110 HB3 0.05 0.12 0.16 -0.04 1.64 1.92 1ik7B1 LEU 110 HG 0.03 -0.00 -0.21 -0.04 1.64 1.41 1ik7B1 LEU 110 HD13 0.00 -0.02 0.06 -0.04 0.93 0.93 1ik7B1 LEU 110 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 1ik7B1 HIS 111 H 0.13 0.49 -0.18 -0.55 8.41 8.31 1ik7B1 HIS 111 HA -0.01 -0.00 0.45 -0.75 4.63 4.32 1ik7B1 HIS 111 HB2 0.00 0.07 0.18 -0.04 3.26 3.47 1ik7B1 HIS 111 HB3 0.01 0.14 0.23 -0.04 3.20 3.53 1ik7B1 HIS 111 HD2 -0.00 0.02 -0.13 -0.04 6.97 6.81 1ik7B1 HIS 111 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70 1ik7B1 ASN 112 H 0.09 0.60 -0.10 -0.55 8.53 8.57 1ik7B1 ASN 112 HA -0.05 0.01 0.48 -0.75 4.76 4.44 1ik7B1 ASN 112 HB2 0.01 0.10 0.19 -0.04 2.88 3.14 1ik7B1 ASN 112 HB3 -0.01 -0.06 0.05 -0.04 2.79 2.73 1ik7B1 ASN 112 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.98 1ik7B1 ASN 112 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 1ik7B1 ALA 113 H -0.03 0.64 -0.09 -0.55 8.40 8.37 1ik7B1 ALA 113 HA -0.08 0.00 0.47 -0.75 4.34 3.97 1ik7B1 ALA 113 HB3 -0.03 0.02 0.14 -0.04 1.41 1.49 1ik7B1 MET 114 H -0.08 0.65 -0.08 -0.55 8.47 8.42 1ik7B1 MET 114 HA -0.07 0.00 0.45 -0.75 4.52 4.15 1ik7B1 MET 114 HB2 -0.10 0.13 0.17 -0.04 2.15 2.30 1ik7B1 MET 114 HB3 -0.07 -0.05 0.02 -0.04 2.03 1.88 1ik7B1 MET 114 HG2 -0.03 0.14 0.09 -0.04 2.63 2.79 1ik7B1 MET 114 HG3 -0.02 -0.03 0.02 -0.04 2.56 2.48 1ik7B1 MET 114 HE3 -0.03 -0.01 0.03 -0.04 2.10 2.05 1ik7B1 ARG 115 H -0.19 0.52 -0.17 -0.55 8.46 8.07 1ik7B1 ARG 115 HA -0.13 0.02 0.50 -0.75 4.34 3.97 1ik7B1 ARG 115 HB2 -0.34 0.08 0.16 -0.04 1.90 1.76 1ik7B1 ARG 115 HB3 -0.17 0.11 0.18 -0.04 1.80 1.88 1ik7B1 ARG 115 HG2 -0.09 -0.05 0.08 -0.04 1.67 1.56 1ik7B1 ARG 115 HG3 -0.11 -0.01 0.03 -0.04 1.67 1.54 1ik7B1 ARG 115 HD2 -0.08 -0.02 -0.28 -0.04 3.22 2.81 1ik7B1 ARG 115 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.08 1ik7B1 LEU 116 H -0.15 0.47 -0.19 -0.55 8.37 7.95 1ik7B1 LEU 116 HA -0.26 0.01 0.41 -0.75 4.35 3.76 1ik7B1 LEU 116 HB2 -0.18 0.13 0.18 -0.04 1.64 1.73 1ik7B1 LEU 116 HB3 -0.22 0.14 0.23 -0.04 1.64 1.74 1ik7B1 LEU 116 HG -0.21 -0.01 0.02 -0.04 1.64 1.41 1ik7B1 LEU 116 HD13 -0.58 -0.02 -0.13 -0.04 0.93 0.16 1ik7B1 LEU 116 HD23 -0.39 -0.02 0.05 -0.04 0.89 0.49 1ik7B1 ILE 117 H -0.16 0.58 -0.04 -0.55 8.25 8.08 1ik7B1 ILE 117 HA -0.14 -0.00 0.44 -0.75 4.18 3.73 1ik7B1 ILE 117 HB -0.07 0.10 0.20 -0.04 1.89 2.08 1ik7B1 ILE 117 HG12 -0.05 -0.05 0.06 -0.04 1.49 1.41 1ik7B1 ILE 117 HG13 -0.11 0.07 0.11 -0.04 1.21 1.24 1ik7B1 ILE 117 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.78 1ik7B1 ILE 117 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.78 1ik7B1 LYS 118 H -0.08 0.58 -0.17 -0.55 8.42 8.19 1ik7B1 LYS 118 HA -0.00 0.00 0.45 -0.75 4.32 4.01 1ik7B1 LYS 118 HB2 -0.05 0.12 0.17 -0.04 1.87 2.07 1ik7B1 LYS 118 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.73 1ik7B1 LYS 118 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.39 1ik7B1 LYS 118 HG3 -0.04 0.15 0.11 -0.04 1.46 1.63 1ik7B1 LYS 118 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.59 1ik7B1 LYS 118 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1ik7B1 LYS 118 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1ik7B1 LYS 118 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.92 1ik7B1 ASP 119 H -0.06 0.47 -0.24 -0.55 8.40 8.03 1ik7B1 ASP 119 HA 0.04 0.02 0.50 -0.75 4.63 4.44 1ik7B1 ASP 119 HB2 -0.04 0.16 0.22 -0.04 2.71 3.01 1ik7B1 ASP 119 HB3 0.10 -0.06 0.02 -0.04 2.70 2.71 1ik7B1 TYR 120 H 0.08 0.55 -0.05 -0.55 8.29 8.33 1ik7B1 TYR 120 HA 0.00 0.02 0.49 -0.75 4.56 4.32 1ik7B1 TYR 120 HB2 -0.00 0.10 0.18 -0.04 3.06 3.30 1ik7B1 TYR 120 HB3 0.01 -0.04 0.02 -0.04 2.98 2.92 1ik7B1 TYR 120 HD2 -0.00 -0.06 -0.08 -0.04 7.15 6.97 1ik7B1 TYR 120 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 1ik7B1 VAL 121 H 0.11 0.62 -0.07 -0.55 8.24 8.36 1ik7B1 VAL 121 HA 0.08 0.01 0.43 -0.75 4.13 3.89 1ik7B1 VAL 121 HB 0.04 0.10 0.18 -0.04 2.12 2.41 1ik7B1 VAL 121 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.85 1ik7B1 VAL 121 HG23 0.04 0.03 0.05 -0.04 0.95 1.03 1ik7B1 SER 122 H 0.07 0.47 -0.27 -0.55 8.46 8.18 1ik7B1 SER 122 HA 0.07 -0.01 0.38 -0.75 4.49 4.18 1ik7B1 SER 122 HB2 0.04 0.05 0.16 -0.04 3.95 4.16 1ik7B1 SER 122 HB3 0.05 0.15 0.21 -0.04 3.93 4.30 1ik7B1 GLU 123 H 0.08 0.47 -0.18 -0.55 8.60 8.43 1ik7B1 GLU 123 HA 0.02 -0.00 0.43 -0.75 4.29 3.98 1ik7B1 GLU 123 HB2 0.03 0.05 0.15 -0.04 2.09 2.28 1ik7B1 GLU 123 HB3 0.01 0.13 0.19 -0.04 1.99 2.28 1ik7B1 GLU 123 HG2 -0.03 -0.00 -0.12 -0.04 2.34 2.15 1ik7B1 GLU 123 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.28 1ik7B1 ASP 124 H 0.07 0.49 -0.20 -0.55 8.40 8.22 1ik7B1 ASP 124 HA 0.06 0.01 0.45 -0.75 4.63 4.40 1ik7B1 ASP 124 HB2 0.09 0.15 0.22 -0.04 2.71 3.13 1ik7B1 ASP 124 HB3 0.14 -0.06 -0.01 -0.04 2.70 2.73 1ik7B1 LEU 125 H 0.12 0.56 -0.05 -0.55 8.37 8.46 1ik7B1 LEU 125 HA 0.39 0.03 0.44 -0.75 4.35 4.47 1ik7B1 LEU 125 HB2 0.10 0.08 0.09 -0.04 1.64 1.87 1ik7B1 LEU 125 HB3 0.11 -0.05 0.06 -0.04 1.64 1.72 1ik7B1 LEU 125 HG 0.08 0.18 0.08 -0.04 1.64 1.94 1ik7B1 LEU 125 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1ik7B1 LEU 125 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.83 1ik7B1 HIS 126 H 0.18 0.38 -0.46 -0.55 8.41 7.96 1ik7B1 HIS 126 HA 0.03 0.00 0.36 -0.75 4.63 4.26 1ik7B1 HIS 126 HB2 0.02 0.06 0.13 -0.04 3.26 3.43 1ik7B1 HIS 126 HB3 -0.00 0.22 0.13 -0.04 3.20 3.51 1ik7B1 HIS 126 HD2 -0.03 0.02 -0.12 -0.04 6.97 6.79 1ik7B1 HIS 126 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 1ik7B1 LYS 127 H -0.04 0.38 -0.31 -0.55 8.42 7.90 1ik7B1 LYS 127 HA -0.23 0.08 0.56 -0.75 4.32 3.97 1ik7B1 LYS 127 HB2 -0.26 -0.05 0.17 -0.04 1.87 1.69 1ik7B1 LYS 127 HB3 -0.12 -0.01 0.10 -0.04 1.79 1.72 1ik7B1 LYS 127 HG2 -0.28 0.43 0.14 -0.04 1.46 1.70 1ik7B1 LYS 127 HG3 -0.97 -0.05 -0.09 -0.04 1.46 0.31 1ik7B1 LYS 127 HD2 -0.20 -0.07 0.04 -0.04 1.69 1.42 1ik7B1 LYS 127 HD3 -0.10 -0.01 0.06 -0.04 1.68 1.59 1ik7B1 LYS 127 HE2 -0.20 -0.04 0.01 -0.04 2.99 2.72 1ik7B1 LYS 127 HE3 -0.06 -0.07 0.02 -0.04 2.99 2.85 1ik7B1 TYR 128 H 0.01 0.52 -0.52 -0.55 8.29 7.74 1ik7B1 TYR 128 HA -0.03 0.16 0.85 -0.75 4.56 4.78 1ik7B1 TYR 128 HB2 -0.02 0.13 0.10 -0.04 3.06 3.23 1ik7B1 TYR 128 HB3 -0.02 -0.05 0.19 -0.04 2.98 3.06 1ik7B1 TYR 128 HD2 -0.00 0.01 0.03 -0.04 7.15 7.15 1ik7B1 TYR 128 HE2 0.00 -0.00 -0.06 -0.04 6.85 6.75 1ik7B1 ILE 129 H -0.10 0.26 -0.35 -0.55 8.25 7.51 1ik7B1 ILE 129 HA 0.00 0.21 0.74 -0.75 4.18 4.38 1ik7B1 ILE 129 HB -0.03 -0.05 0.06 -0.04 1.89 1.84 1ik7B1 ILE 129 HG12 -0.24 0.41 0.16 -0.04 1.49 1.78 1ik7B1 ILE 129 HG13 -0.17 -0.05 0.08 -0.04 1.21 1.03 1ik7B1 ILE 129 HG23 0.02 0.02 -0.16 -0.04 0.93 0.77 1ik7B1 ILE 129 HD13 -0.04 -0.03 0.03 -0.04 0.88 0.80