============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 14 1.000 41.177 21.395 1.085 -99.200 -91.000 TRP 29 1.040 41.360 40.004 -4.140 -99.200 -91.000 TRP6 29 1.020 43.607 40.580 -3.722 -99.200 -91.000 PHE 35 1.000 30.643 29.087 6.499 -99.200 -91.000 TRP 41 1.040 41.835 26.554 1.000 -99.200 -91.000 TRP6 41 1.020 41.496 28.886 0.888 -99.200 -91.000 TYR 44 0.840 45.528 21.260 3.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uv7B1 GLN 86 HA 0.02 -0.01 0.16 -0.75 4.36 3.78 1uv7B1 GLN 86 HB2 0.01 -0.02 0.05 -0.04 2.15 2.15 1uv7B1 GLN 86 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.92 1uv7B1 GLN 86 HG2 0.01 -0.02 0.01 -0.04 2.40 2.36 1uv7B1 GLN 86 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 1uv7B1 GLN 86 HE21 0.01 0.04 0.02 -0.04 6.97 6.99 1uv7B1 GLN 86 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1uv7B1 PRO 87 HA 0.01 0.08 0.63 -0.51 4.44 4.65 1uv7B1 PRO 87 HB2 0.03 -0.18 -0.09 -0.04 2.28 1.99 1uv7B1 PRO 87 HB3 0.02 -0.01 0.10 -0.04 2.02 2.08 1uv7B1 PRO 87 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 1uv7B1 PRO 87 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1uv7B1 PRO 87 HD2 0.02 0.18 0.16 -0.04 3.68 4.01 1uv7B1 PRO 87 HD3 0.02 0.10 0.11 -0.04 3.65 3.84 1uv7B1 LEU 88 H 0.02 0.13 0.16 -0.55 8.37 8.13 1uv7B1 LEU 88 HA 0.02 0.20 0.19 -0.75 4.35 4.00 1uv7B1 LEU 88 HB2 0.01 0.01 0.17 -0.04 1.64 1.79 1uv7B1 LEU 88 HB3 0.02 -0.01 0.04 -0.04 1.64 1.64 1uv7B1 LEU 88 HG -0.01 0.01 0.00 -0.04 1.64 1.61 1uv7B1 LEU 88 HD13 -0.00 0.02 -0.12 -0.04 0.93 0.79 1uv7B1 LEU 88 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 1uv7B1 ASN 89 H 0.04 0.09 -0.03 -0.55 8.53 8.09 1uv7B1 ASN 89 HA 0.07 0.10 0.29 -0.75 4.76 4.46 1uv7B1 ASN 89 HB2 0.06 0.06 0.03 -0.04 2.88 2.99 1uv7B1 ASN 89 HB3 0.04 -0.03 0.10 -0.04 2.79 2.86 1uv7B1 ASN 89 HD21 0.04 0.04 -0.10 -0.04 7.03 6.97 1uv7B1 ASN 89 HD22 0.04 -0.07 -0.03 -0.04 7.74 7.64 1uv7B1 GLN 90 H 0.04 0.11 -0.53 -0.55 8.47 7.55 1uv7B1 GLN 90 HA 0.05 0.04 0.39 -0.75 4.36 4.09 1uv7B1 GLN 90 HB2 0.04 -0.07 0.01 -0.04 2.15 2.08 1uv7B1 GLN 90 HB3 0.04 0.28 -0.00 -0.04 2.02 2.29 1uv7B1 GLN 90 HG2 0.05 0.01 -0.20 -0.04 2.40 2.21 1uv7B1 GLN 90 HG3 0.04 -0.06 0.01 -0.04 2.39 2.33 1uv7B1 GLN 90 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 1uv7B1 GLN 90 HE22 0.03 -0.09 -0.00 -0.04 7.69 7.59 1uv7B1 VAL 91 H 0.05 0.42 -0.13 -0.55 8.24 8.04 1uv7B1 VAL 91 HA 0.09 0.04 0.33 -0.75 4.13 3.83 1uv7B1 VAL 91 HB 0.04 0.05 0.11 -0.04 2.12 2.28 1uv7B1 VAL 91 HG13 0.05 -0.00 -0.18 -0.04 0.97 0.80 1uv7B1 VAL 91 HG23 0.03 0.06 -0.04 -0.04 0.95 0.96 1uv7B1 ILE 92 H 0.09 0.52 -0.25 -0.55 8.25 8.05 1uv7B1 ILE 92 HA 0.23 0.05 0.45 -0.75 4.18 4.16 1uv7B1 ILE 92 HB 0.12 0.04 0.03 -0.04 1.89 2.04 1uv7B1 ILE 92 HG12 0.09 -0.02 -0.09 -0.04 1.49 1.43 1uv7B1 ILE 92 HG13 0.07 0.11 -0.05 -0.04 1.21 1.30 1uv7B1 ILE 92 HG23 0.26 -0.01 -0.17 -0.04 0.93 0.97 1uv7B1 ILE 92 HD13 0.05 -0.02 -0.17 -0.04 0.88 0.70 1uv7B1 THR 93 H 0.10 0.51 -0.11 -0.55 8.28 8.23 1uv7B1 THR 93 HA 0.08 -0.00 0.25 -0.75 4.39 3.97 1uv7B1 THR 93 HB 0.05 -0.04 0.04 -0.04 4.32 4.34 1uv7B1 THR 93 HG23 0.06 0.04 0.03 -0.04 1.22 1.31 1uv7B1 ASN 94 H 0.10 0.66 -0.18 -0.55 8.53 8.56 1uv7B1 ASN 94 HA 0.07 -0.01 0.23 -0.75 4.76 4.30 1uv7B1 ASN 94 HB2 0.12 0.11 0.12 -0.04 2.88 3.18 1uv7B1 ASN 94 HB3 0.09 -0.05 0.01 -0.04 2.79 2.80 1uv7B1 ASN 94 HD21 0.05 -0.05 -0.05 -0.04 7.03 6.94 1uv7B1 ASN 94 HD22 0.07 0.02 -0.07 -0.04 7.74 7.72 1uv7B1 SER 95 H 0.21 0.46 -0.30 -0.55 8.46 8.28 1uv7B1 SER 95 HA 0.25 0.03 0.36 -0.75 4.49 4.36 1uv7B1 SER 95 HB2 0.48 -0.07 0.02 -0.04 3.95 4.33 1uv7B1 SER 95 HB3 0.38 0.08 0.09 -0.04 3.93 4.44 1uv7B1 THR 96 H 0.17 0.60 -0.10 -0.55 8.28 8.40 1uv7B1 THR 96 HA -0.37 -0.01 0.48 -0.75 4.39 3.74 1uv7B1 THR 96 HB -0.22 0.04 -0.05 -0.04 4.32 4.05 1uv7B1 THR 96 HG23 -0.30 0.01 -0.07 -0.04 1.22 0.82 1uv7B1 ARG 97 H 0.04 0.49 -0.16 -0.55 8.46 8.28 1uv7B1 ARG 97 HA -0.02 0.03 0.40 -0.75 4.34 4.00 1uv7B1 ARG 97 HB2 0.03 0.15 0.18 -0.04 1.90 2.22 1uv7B1 ARG 97 HB3 0.00 -0.05 -0.01 -0.04 1.80 1.70 1uv7B1 ARG 97 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.63 1uv7B1 ARG 97 HG3 0.02 0.20 0.08 -0.04 1.67 1.92 1uv7B1 ARG 97 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 1uv7B1 ARG 97 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.14 1uv7B1 GLN 98 H 0.06 0.49 -0.12 -0.55 8.47 8.35 1uv7B1 GLN 98 HA -0.07 0.02 0.44 -0.75 4.36 4.00 1uv7B1 GLN 98 HB2 -0.05 -0.07 0.11 -0.04 2.15 2.09 1uv7B1 GLN 98 HB3 0.05 0.18 0.19 -0.04 2.02 2.40 1uv7B1 GLN 98 HG2 0.02 0.07 -0.05 -0.04 2.40 2.40 1uv7B1 GLN 98 HG3 -0.44 -0.04 -0.16 -0.04 2.39 1.71 1uv7B1 GLN 98 HE21 -0.20 -0.03 -0.03 -0.04 6.97 6.68 1uv7B1 GLN 98 HE22 -0.45 -0.00 -0.05 -0.04 7.69 7.14 1uv7B1 PHE 99 H 0.17 0.41 -0.31 -0.55 8.34 8.05 1uv7B1 PHE 99 HA -0.07 0.08 0.37 -0.75 4.62 4.26 1uv7B1 PHE 99 HB2 -0.18 0.16 0.13 -0.04 3.15 3.22 1uv7B1 PHE 99 HB3 -0.11 -0.08 0.10 -0.04 3.06 2.93 1uv7B1 PHE 99 HD2 0.01 0.13 0.02 -0.04 7.28 7.39 1uv7B1 PHE 99 HE2 -0.48 -0.04 -0.13 -0.04 7.38 6.70 1uv7B1 PHE 99 HZ -0.14 -0.02 -0.04 -0.04 7.32 7.07 1uv7B1 ASN 100 H -0.04 0.32 -0.58 -0.55 8.53 7.69 1uv7B1 ASN 100 HA -0.06 0.07 0.32 -0.75 4.76 4.34 1uv7B1 ASN 100 HB2 -0.05 0.03 -0.43 -0.04 2.88 2.38 1uv7B1 ASN 100 HB3 -0.04 -0.09 0.25 -0.04 2.79 2.87 1uv7B1 ASN 100 HD21 -0.05 -0.05 0.02 -0.04 7.03 6.90 1uv7B1 ASN 100 HD22 -0.08 0.07 -0.09 -0.04 7.74 7.60 1uv7B1 ILE 101 H -0.15 0.54 -0.07 -0.55 8.25 8.03 1uv7B1 ILE 101 HA -0.17 0.09 0.69 -0.75 4.18 4.04 1uv7B1 ILE 101 HB -0.57 -0.03 0.06 -0.04 1.89 1.31 1uv7B1 ILE 101 HG12 -0.24 -0.01 -0.10 -0.04 1.49 1.10 1uv7B1 ILE 101 HG13 -0.20 0.16 -0.37 -0.04 1.21 0.76 1uv7B1 ILE 101 HG23 -0.57 -0.02 -0.23 -0.04 0.93 0.07 1uv7B1 ILE 101 HD13 -0.83 -0.01 -0.13 -0.04 0.88 -0.13 1uv7B1 GLU 102 H -0.11 0.19 0.08 -0.55 8.60 8.22 1uv7B1 GLU 102 HA -0.06 0.13 0.67 -0.75 4.29 4.28 1uv7B1 GLU 102 HB2 -0.04 -0.08 0.21 -0.04 2.09 2.14 1uv7B1 GLU 102 HB3 -0.03 0.04 0.02 -0.04 1.99 1.98 1uv7B1 GLU 102 HG2 -0.04 0.03 -0.07 -0.04 2.34 2.22 1uv7B1 GLU 102 HG3 -0.05 0.05 -0.08 -0.04 2.34 2.22 1uv7B1 LEU 103 H -0.05 0.23 0.09 -0.55 8.37 8.10 1uv7B1 LEU 103 HA -0.01 0.08 0.62 -0.75 4.35 4.29 1uv7B1 LEU 103 HB2 -0.03 0.02 -0.02 -0.04 1.64 1.57 1uv7B1 LEU 103 HB3 0.00 0.00 0.08 -0.04 1.64 1.68 1uv7B1 LEU 103 HG 0.07 -0.03 -0.32 -0.04 1.64 1.32 1uv7B1 LEU 103 HD13 0.10 0.04 -0.07 -0.04 0.93 0.96 1uv7B1 LEU 103 HD23 0.07 0.00 -0.14 -0.04 0.89 0.78 1uv7B1 ILE 104 H 0.09 0.69 0.43 -0.55 8.25 8.91 1uv7B1 ILE 104 HA 0.01 0.13 0.77 -0.75 4.18 4.34 1uv7B1 ILE 104 HB 0.13 0.05 -0.01 -0.04 1.89 2.02 1uv7B1 ILE 104 HG12 0.01 -0.01 -0.11 -0.04 1.49 1.34 1uv7B1 ILE 104 HG13 0.04 -0.00 -0.23 -0.04 1.21 0.97 1uv7B1 ILE 104 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.66 1uv7B1 ILE 104 HD13 0.08 -0.01 -0.29 -0.04 0.88 0.62 1uv7B1 ARG 105 H 0.18 0.38 0.29 -0.55 8.46 8.76 1uv7B1 ARG 105 HA 0.04 0.07 0.64 -0.75 4.34 4.34 1uv7B1 ARG 105 HB2 -0.23 0.09 -0.32 -0.04 1.90 1.41 1uv7B1 ARG 105 HB3 -0.26 -0.07 -0.07 -0.04 1.80 1.35 1uv7B1 ARG 105 HG2 -0.05 0.13 -0.22 -0.04 1.67 1.49 1uv7B1 ARG 105 HG3 -0.16 0.00 0.07 -0.04 1.67 1.54 1uv7B1 ARG 105 HD2 -0.66 -0.02 -0.07 -0.04 3.22 2.42 1uv7B1 ARG 105 HD3 -1.94 -0.04 -0.15 -0.04 3.22 1.05 1uv7B1 VAL 106 H 0.13 0.20 0.20 -0.55 8.24 8.21 1uv7B1 VAL 106 HA 0.34 0.35 0.86 -0.75 4.13 4.93 1uv7B1 VAL 106 HB 0.14 0.04 0.07 -0.04 2.12 2.32 1uv7B1 VAL 106 HG13 0.15 -0.02 -0.11 -0.04 0.97 0.95 1uv7B1 VAL 106 HG23 0.09 -0.02 -0.04 -0.04 0.95 0.94 1uv7B1 GLN 107 H 0.23 0.68 0.19 -0.55 8.47 9.03 1uv7B1 GLN 107 HA 0.15 0.13 0.84 -0.75 4.36 4.72 1uv7B1 GLN 107 HB2 0.47 -0.03 -0.14 -0.04 2.15 2.41 1uv7B1 GLN 107 HB3 0.33 0.03 0.11 -0.04 2.02 2.46 1uv7B1 GLN 107 HG2 0.13 0.09 -0.20 -0.04 2.40 2.38 1uv7B1 GLN 107 HG3 0.13 -0.02 0.06 -0.04 2.39 2.52 1uv7B1 GLN 107 HE21 0.16 -0.04 -0.03 -0.04 6.97 7.03 1uv7B1 GLN 107 HE22 0.10 -0.00 -0.01 -0.04 7.69 7.74 1uv7B1 PRO 108 HA 0.05 0.04 0.53 -0.51 4.44 4.55 1uv7B1 PRO 108 HB2 0.03 -0.03 0.04 -0.04 2.28 2.28 1uv7B1 PRO 108 HB3 0.04 -0.02 0.10 -0.04 2.02 2.10 1uv7B1 PRO 108 HG2 0.04 0.04 0.14 -0.04 2.03 2.21 1uv7B1 PRO 108 HG3 0.04 0.01 0.07 -0.04 2.03 2.12 1uv7B1 PRO 108 HD2 0.07 0.15 0.20 -0.04 3.68 4.06 1uv7B1 PRO 108 HD3 0.08 0.10 -0.05 -0.04 3.65 3.74 1uv7B1 ARG 109 H 0.03 0.19 0.14 -0.55 8.46 8.27 1uv7B1 ARG 109 HA 0.03 0.16 0.72 -0.75 4.34 4.49 1uv7B1 ARG 109 HB2 0.01 0.07 0.20 -0.04 1.90 2.14 1uv7B1 ARG 109 HB3 0.01 -0.06 0.21 -0.04 1.80 1.92 1uv7B1 ARG 109 HG2 0.04 -0.02 -0.04 -0.04 1.67 1.61 1uv7B1 ARG 109 HG3 0.05 0.14 -0.51 -0.04 1.67 1.31 1uv7B1 ARG 109 HD2 -0.00 0.11 0.04 -0.04 3.22 3.33 1uv7B1 ARG 109 HD3 0.01 -0.08 0.01 -0.04 3.22 3.11 1uv7B1 GLY 110 H 0.02 0.12 -0.05 -0.55 8.43 7.97 1uv7B1 GLY 110 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 1uv7B1 GLY 110 HA3 0.01 0.09 0.54 -0.51 4.01 4.13 1uv7B1 GLU 111 H -0.00 0.20 0.16 -0.55 8.60 8.41 1uv7B1 GLU 111 HA -0.01 0.10 0.30 -0.75 4.29 3.93 1uv7B1 GLU 111 HB2 -0.01 0.07 0.17 -0.04 2.09 2.27 1uv7B1 GLU 111 HB3 -0.02 -0.02 0.14 -0.04 1.99 2.05 1uv7B1 GLU 111 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 1uv7B1 GLU 111 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.27 1uv7B1 GLN 114 HA -0.23 0.06 0.45 -0.75 4.36 3.89 1uv7B1 GLN 114 HB2 -0.15 -0.03 0.09 -0.04 2.15 2.02 1uv7B1 GLN 114 HB3 -0.09 -0.05 0.06 -0.04 2.02 1.90 1uv7B1 GLN 114 HG2 -1.15 -0.02 -0.10 -0.04 2.40 1.09 1uv7B1 GLN 114 HG3 -1.32 0.05 -0.09 -0.04 2.39 0.99 1uv7B1 GLN 114 HE21 -0.26 -0.06 -0.13 -0.04 6.97 6.48 1uv7B1 GLN 114 HE22 -0.61 -0.06 0.01 -0.04 7.69 6.99 1uv7B1 VAL 115 H -0.38 0.61 0.33 -0.55 8.24 8.25 1uv7B1 VAL 115 HA 0.17 0.21 1.05 -0.75 4.13 4.81 1uv7B1 VAL 115 HB 0.05 -0.04 0.01 -0.04 2.12 2.09 1uv7B1 VAL 115 HG13 0.24 -0.01 -0.20 -0.04 0.97 0.96 1uv7B1 VAL 115 HG23 0.09 -0.01 -0.17 -0.04 0.95 0.82 1uv7B1 TRP 116 H 0.50 0.72 0.35 -0.55 7.97 8.99 1uv7B1 TRP 116 HA 0.04 0.20 0.96 -0.75 4.62 5.06 1uv7B1 TRP 116 HB2 0.02 -0.09 0.17 -0.04 3.23 3.29 1uv7B1 TRP 116 HB3 0.01 0.04 -0.02 -0.04 3.23 3.22 1uv7B1 TRP 116 HD1 0.02 0.04 -0.02 -0.04 7.22 7.21 1uv7B1 TRP 116 HE1 0.02 0.00 -0.05 -0.04 10.20 10.13 1uv7B1 TRP 116 HE3 0.03 0.18 -0.37 -0.04 7.59 7.39 1uv7B1 TRP 116 HZ2 0.01 -0.02 -0.08 -0.04 7.44 7.31 1uv7B1 TRP 116 HZ3 0.02 0.06 -0.41 -0.04 7.13 6.77 1uv7B1 TRP 116 HH2 0.02 0.00 -0.12 -0.04 7.19 7.05 1uv7B1 ILE 117 H 0.13 0.29 0.18 -0.55 8.25 8.30 1uv7B1 ILE 117 HA 0.05 0.12 1.08 -0.75 4.18 4.68 1uv7B1 ILE 117 HB -0.10 0.08 0.04 -0.04 1.89 1.87 1uv7B1 ILE 117 HG12 0.05 -0.06 -0.03 -0.04 1.49 1.41 1uv7B1 ILE 117 HG13 0.01 0.09 -0.20 -0.04 1.21 1.07 1uv7B1 ILE 117 HG23 -0.10 -0.04 -0.29 -0.04 0.93 0.46 1uv7B1 ILE 117 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.64 1uv7B1 GLN 118 H -0.01 0.49 0.26 -0.55 8.47 8.67 1uv7B1 GLN 118 HA 0.03 0.06 0.58 -0.75 4.36 4.28 1uv7B1 GLN 118 HB2 -0.02 -0.04 0.16 -0.04 2.15 2.20 1uv7B1 GLN 118 HB3 0.00 0.05 0.14 -0.04 2.02 2.18 1uv7B1 GLN 118 HG2 0.00 0.03 -0.00 -0.04 2.40 2.39 1uv7B1 GLN 118 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.34 1uv7B1 GLN 118 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1uv7B1 GLN 118 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.61 1uv7B1 PRO 119 HA 0.03 0.20 0.73 -0.51 4.44 4.90 1uv7B1 PRO 119 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 1uv7B1 PRO 119 HB3 0.03 0.01 -0.10 -0.04 2.02 1.92 1uv7B1 PRO 119 HG2 0.03 0.01 0.07 -0.04 2.03 2.09 1uv7B1 PRO 119 HG3 0.04 -0.01 0.10 -0.04 2.03 2.11 1uv7B1 PRO 119 HD2 0.02 0.07 0.25 -0.04 3.68 3.98 1uv7B1 PRO 119 HD3 0.04 0.17 0.24 -0.04 3.65 4.06 1uv7B1 LEU 120 H 0.04 0.47 0.39 -0.55 8.37 8.73 1uv7B1 LEU 120 HA 0.01 0.16 0.77 -0.75 4.35 4.53 1uv7B1 LEU 120 HB2 -0.01 0.01 0.12 -0.04 1.64 1.72 1uv7B1 LEU 120 HB3 -0.03 0.17 -0.27 -0.04 1.64 1.46 1uv7B1 LEU 120 HG 0.03 0.04 -0.26 -0.04 1.64 1.41 1uv7B1 LEU 120 HD13 -0.07 -0.01 -0.12 -0.04 0.93 0.69 1uv7B1 LEU 120 HD23 0.04 0.04 0.01 -0.04 0.89 0.93 1uv7B1 PRO 121 HA 0.08 0.11 0.62 -0.51 4.44 4.74 1uv7B1 PRO 121 HB2 0.05 -0.20 0.10 -0.04 2.28 2.20 1uv7B1 PRO 121 HB3 0.06 0.08 0.17 -0.04 2.02 2.29 1uv7B1 PRO 121 HG2 0.02 0.09 0.14 -0.04 2.03 2.24 1uv7B1 PRO 121 HG3 0.03 0.12 0.14 -0.04 2.03 2.28 1uv7B1 PRO 121 HD2 0.01 0.14 0.26 -0.04 3.68 4.05 1uv7B1 PRO 121 HD3 0.02 0.23 0.25 -0.04 3.65 4.11 1uv7B1 PHE 122 H 0.22 0.22 0.20 -0.55 8.34 8.43 1uv7B1 PHE 122 HA 0.04 0.10 0.43 -0.75 4.62 4.44 1uv7B1 PHE 122 HB2 0.03 0.07 0.11 -0.04 3.15 3.31 1uv7B1 PHE 122 HB3 0.03 -0.01 0.09 -0.04 3.06 3.13 1uv7B1 PHE 122 HD2 0.03 0.01 -0.07 -0.04 7.28 7.20 1uv7B1 PHE 122 HE2 0.02 0.02 -0.05 -0.04 7.38 7.33 1uv7B1 PHE 122 HZ 0.01 0.03 -0.04 -0.04 7.32 7.29 1uv7B1 SER 123 H 0.12 0.10 -0.16 -0.55 8.46 7.97 1uv7B1 SER 123 HA -0.06 0.08 0.40 -0.75 4.49 4.16 1uv7B1 SER 123 HB2 0.04 0.06 -0.01 -0.04 3.95 4.00 1uv7B1 SER 123 HB3 0.08 0.02 0.07 -0.04 3.93 4.06 1uv7B1 GLN 124 H 0.03 0.13 -0.29 -0.55 8.47 7.79 1uv7B1 GLN 124 HA 0.09 0.07 0.51 -0.75 4.36 4.28 1uv7B1 GLN 124 HB2 0.04 -0.04 0.11 -0.04 2.15 2.22 1uv7B1 GLN 124 HB3 0.03 0.11 0.14 -0.04 2.02 2.25 1uv7B1 GLN 124 HG2 0.03 -0.05 -0.12 -0.04 2.40 2.21 1uv7B1 GLN 124 HG3 0.08 0.06 0.07 -0.04 2.39 2.56 1uv7B1 GLN 124 HE21 -0.04 0.27 -0.04 -0.04 6.97 7.12 1uv7B1 GLN 124 HE22 -0.01 0.53 -0.02 -0.04 7.69 8.15 1uv7B1 LEU 125 H -0.01 0.43 -0.15 -0.55 8.37 8.09 1uv7B1 LEU 125 HA 0.18 0.05 0.23 -0.75 4.35 4.06 1uv7B1 LEU 125 HB2 0.05 0.04 0.01 -0.04 1.64 1.70 1uv7B1 LEU 125 HB3 -0.13 0.08 0.15 -0.04 1.64 1.70 1uv7B1 LEU 125 HG -0.00 -0.02 -0.26 -0.04 1.64 1.32 1uv7B1 LEU 125 HD13 0.29 -0.00 -0.04 -0.04 0.93 1.14 1uv7B1 LEU 125 HD23 0.11 -0.00 -0.08 -0.04 0.89 0.88 1uv7B1 VAL 126 H -0.29 0.60 -0.13 -0.55 8.24 7.87 1uv7B1 VAL 126 HA -0.19 -0.00 0.38 -0.75 4.13 3.56 1uv7B1 VAL 126 HB -0.22 0.09 0.13 -0.04 2.12 2.07 1uv7B1 VAL 126 HG13 -0.07 -0.01 -0.18 -0.04 0.97 0.67 1uv7B1 VAL 126 HG23 -0.76 0.02 0.02 -0.04 0.95 0.18 1uv7B1 SER 127 H 0.02 0.51 -0.17 -0.55 8.46 8.28 1uv7B1 SER 127 HA 0.08 -0.01 0.38 -0.75 4.49 4.19 1uv7B1 SER 127 HB2 0.17 0.10 0.17 -0.04 3.95 4.35 1uv7B1 SER 127 HB3 0.30 -0.01 0.08 -0.04 3.93 4.26 1uv7B1 TRP 128 H 0.15 0.53 -0.21 -0.55 7.97 7.89 1uv7B1 TRP 128 HA -1.20 0.04 0.35 -0.75 4.62 3.06 1uv7B1 TRP 128 HB2 -0.32 0.04 0.05 -0.04 3.23 2.97 1uv7B1 TRP 128 HB3 -0.19 0.11 0.12 -0.04 3.23 3.23 1uv7B1 TRP 128 HD1 -0.73 0.03 -0.08 -0.04 7.22 6.41 1uv7B1 TRP 128 HE1 -0.03 -0.04 -0.24 -0.04 10.20 9.84 1uv7B1 TRP 128 HE3 -0.09 0.06 -0.04 -0.04 7.59 7.48 1uv7B1 TRP 128 HZ2 -0.01 -0.00 -0.11 -0.04 7.44 7.28 1uv7B1 TRP 128 HZ3 -0.05 -0.02 -0.10 -0.04 7.13 6.92 1uv7B1 TRP 128 HH2 -0.02 -0.02 -0.14 -0.04 7.19 6.97 1uv7B1 ILE 129 H -0.07 0.70 0.07 -0.55 8.25 8.40 1uv7B1 ILE 129 HA -0.67 0.03 0.50 -0.75 4.18 3.29 1uv7B1 ILE 129 HB -0.15 0.06 0.10 -0.04 1.89 1.86 1uv7B1 ILE 129 HG12 -0.04 0.16 0.08 -0.04 1.49 1.65 1uv7B1 ILE 129 HG13 -0.08 -0.06 -0.03 -0.04 1.21 1.00 1uv7B1 ILE 129 HG23 -0.19 -0.01 -0.10 -0.04 0.93 0.58 1uv7B1 ILE 129 HD13 -0.54 -0.02 -0.05 -0.04 0.88 0.23 1uv7B1 ALA 130 H -0.11 0.67 -0.17 -0.55 8.40 8.23 1uv7B1 ALA 130 HA -0.10 -0.02 0.45 -0.75 4.34 3.92 1uv7B1 ALA 130 HB3 -0.02 0.02 0.07 -0.04 1.41 1.45 1uv7B1 TYR 131 H -0.03 0.52 -0.16 -0.55 8.29 8.08 1uv7B1 TYR 131 HA -0.02 -0.03 0.45 -0.75 4.56 4.20 1uv7B1 TYR 131 HB2 0.13 0.00 0.13 -0.04 3.06 3.28 1uv7B1 TYR 131 HB3 -0.46 0.16 0.23 -0.04 2.98 2.86 1uv7B1 TYR 131 HD2 -0.00 0.02 -0.04 -0.04 7.15 7.09 1uv7B1 TYR 131 HE2 0.10 0.00 -0.06 -0.04 6.85 6.85 1uv7B1 LEU 132 H -0.33 0.54 -0.16 -0.55 8.37 7.88 1uv7B1 LEU 132 HA -0.39 -0.03 0.23 -0.75 4.35 3.41 1uv7B1 LEU 132 HB2 -0.53 0.10 0.21 -0.04 1.64 1.37 1uv7B1 LEU 132 HB3 -0.35 0.05 0.02 -0.04 1.64 1.31 1uv7B1 LEU 132 HG -0.60 0.07 -0.01 -0.04 1.64 1.06 1uv7B1 LEU 132 HD13 -1.09 -0.03 -0.12 -0.04 0.93 -0.35 1uv7B1 LEU 132 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 1uv7B1 GLN 133 H -0.24 0.52 -0.12 -0.55 8.47 8.09 1uv7B1 GLN 133 HA -0.16 -0.01 0.46 -0.75 4.36 3.89 1uv7B1 GLN 133 HB2 -0.11 -0.10 0.01 -0.04 2.15 1.91 1uv7B1 GLN 133 HB3 -0.16 0.05 0.12 -0.04 2.02 1.99 1uv7B1 GLN 133 HG2 -0.14 0.17 0.22 -0.04 2.40 2.61 1uv7B1 GLN 133 HG3 -0.10 0.00 -0.08 -0.04 2.39 2.17 1uv7B1 GLN 133 HE21 -0.07 -0.05 -0.00 -0.04 6.97 6.80 1uv7B1 GLN 133 HE22 -0.11 -0.02 0.03 -0.04 7.69 7.55 1uv7B1 GLU 134 H -0.17 0.59 -0.06 -0.55 8.60 8.41 1uv7B1 GLU 134 HA -0.09 0.03 0.44 -0.75 4.29 3.92 1uv7B1 GLU 134 HB2 -0.07 0.06 0.12 -0.04 2.09 2.15 1uv7B1 GLU 134 HB3 -0.05 -0.07 0.04 -0.04 1.99 1.88 1uv7B1 GLU 134 HG2 -0.05 -0.05 -0.01 -0.04 2.34 2.18 1uv7B1 GLU 134 HG3 -0.06 0.17 0.09 -0.04 2.34 2.49 1uv7B1 ARG 135 H -0.33 0.58 0.02 -0.55 8.46 8.18 1uv7B1 ARG 135 HA -0.13 0.16 0.76 -0.75 4.34 4.38 1uv7B1 ARG 135 HB2 -0.91 0.15 0.09 -0.04 1.90 1.19 1uv7B1 ARG 135 HB3 -0.21 -0.05 0.06 -0.04 1.80 1.56 1uv7B1 ARG 135 HG2 -0.09 -0.08 -0.20 -0.04 1.67 1.26 1uv7B1 ARG 135 HG3 0.04 -0.03 0.01 -0.04 1.67 1.65 1uv7B1 ARG 135 HD2 0.08 -0.02 0.00 -0.04 3.22 3.25 1uv7B1 ARG 135 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.19 1uv7B1 GLN 136 H -0.29 0.30 0.03 -0.55 8.47 7.97 1uv7B1 GLN 136 HA -0.12 0.17 0.86 -0.75 4.36 4.53 1uv7B1 GLN 136 HB2 -0.23 0.09 0.13 -0.04 2.15 2.10 1uv7B1 GLN 136 HB3 -0.09 -0.05 0.11 -0.04 2.02 1.94 1uv7B1 GLN 136 HG2 -0.46 -0.05 -0.30 -0.04 2.40 1.55 1uv7B1 GLN 136 HG3 -0.02 -0.03 -0.08 -0.04 2.39 2.22 1uv7B1 GLN 136 HE21 0.09 -0.02 -0.04 -0.04 6.97 6.95 1uv7B1 GLN 136 HE22 0.20 -0.04 -0.11 -0.04 7.69 7.70 1uv7B1 GLY 137 H -0.14 0.14 -0.10 -0.55 8.43 7.78 1uv7B1 GLY 137 HA2 -0.09 0.07 0.30 -0.51 4.01 3.78 1uv7B1 GLY 137 HA3 -0.07 0.01 0.37 -0.51 4.01 3.80 1uv7B1 VAL 138 H -0.15 0.50 -0.20 -0.55 8.24 7.84 1uv7B1 VAL 138 HA -0.10 0.32 0.94 -0.75 4.13 4.54 1uv7B1 VAL 138 HB -0.18 -0.06 -0.03 -0.04 2.12 1.80 1uv7B1 VAL 138 HG13 -0.14 -0.03 -0.26 -0.04 0.97 0.50 1uv7B1 VAL 138 HG23 -0.08 0.04 -0.22 -0.04 0.95 0.66 1uv7B1 SER 139 H -0.09 0.64 0.30 -0.55 8.46 8.77 1uv7B1 SER 139 HA -0.12 0.07 0.58 -0.75 4.49 4.27 1uv7B1 SER 139 HB2 -0.07 0.04 0.05 -0.04 3.95 3.93 1uv7B1 SER 139 HB3 -0.07 0.05 -0.08 -0.04 3.93 3.79 1uv7B1 VAL 140 H -0.11 0.14 0.14 -0.55 8.24 7.86 1uv7B1 VAL 140 HA -0.11 0.17 0.94 -0.75 4.13 4.38 1uv7B1 VAL 140 HB -0.08 -0.02 0.12 -0.04 2.12 2.10 1uv7B1 VAL 140 HG13 -0.06 0.02 -0.24 -0.04 0.97 0.65 1uv7B1 VAL 140 HG23 -0.15 0.01 -0.02 -0.04 0.95 0.75 1uv7B1 ASP 141 H -0.07 0.75 0.34 -0.55 8.40 8.87 1uv7B1 ASP 141 HA -0.05 0.13 0.79 -0.75 4.63 4.75 1uv7B1 ASP 141 HB2 -0.05 -0.02 -0.15 -0.04 2.71 2.45 1uv7B1 ASP 141 HB3 -0.06 0.04 -0.15 -0.04 2.70 2.49 1uv7B1 ALA 142 H -0.06 0.40 0.24 -0.55 8.40 8.43 1uv7B1 ALA 142 HA -0.04 0.12 0.42 -0.75 4.34 4.09 1uv7B1 ALA 142 HB3 -0.05 0.02 -0.05 -0.04 1.41 1.28 1uv7B1 ILE 143 H -0.03 0.31 0.09 -0.55 8.25 8.08 1uv7B1 ILE 143 HA -0.04 0.32 0.54 -0.75 4.18 4.25 1uv7B1 ILE 143 HB -0.03 0.03 -0.13 -0.04 1.89 1.73 1uv7B1 ILE 143 HG12 0.03 -0.07 -0.20 -0.04 1.49 1.21 1uv7B1 ILE 143 HG13 0.01 0.18 0.20 -0.04 1.21 1.55 1uv7B1 ILE 143 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 1uv7B1 ILE 143 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.81 1uv7B1 ASP 144 H -0.01 0.59 0.26 -0.55 8.40 8.69 1uv7B1 ASP 144 HA 0.01 0.16 0.76 -0.75 4.63 4.81 1uv7B1 ASP 144 HB2 -0.01 0.05 -0.05 -0.04 2.71 2.66 1uv7B1 ASP 144 HB3 -0.01 -0.13 0.10 -0.04 2.70 2.63 1uv7B1 ILE 145 H 0.03 0.25 0.13 -0.55 8.25 8.10 1uv7B1 ILE 145 HA 0.05 0.26 1.10 -0.75 4.18 4.84 1uv7B1 ILE 145 HB 0.06 -0.03 0.09 -0.04 1.89 1.98 1uv7B1 ILE 145 HG12 0.11 0.04 -0.08 -0.04 1.49 1.53 1uv7B1 ILE 145 HG13 0.07 -0.12 -0.33 -0.04 1.21 0.79 1uv7B1 ILE 145 HG23 0.12 0.00 -0.14 -0.04 0.93 0.88 1uv7B1 ILE 145 HD13 0.22 0.00 -0.07 -0.04 0.88 0.99 1uv7B1 ASP 146 H 0.04 0.66 0.34 -0.55 8.40 8.89 1uv7B1 ASP 146 HA 0.00 0.18 0.92 -0.75 4.63 4.98 1uv7B1 ASP 146 HB2 0.02 0.01 0.03 -0.04 2.71 2.73 1uv7B1 ASP 146 HB3 0.01 0.04 0.14 -0.04 2.70 2.85 1uv7B1 ARG 147 H -0.00 0.11 0.16 -0.55 8.46 8.18 1uv7B1 ARG 147 HA 0.00 0.09 0.58 -0.75 4.34 4.26 1uv7B1 ARG 147 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 1uv7B1 ARG 147 HB3 -0.00 0.10 0.02 -0.04 1.80 1.88 1uv7B1 ARG 147 HG2 -0.02 -0.00 0.08 -0.04 1.67 1.69 1uv7B1 ARG 147 HG3 -0.01 -0.04 0.13 -0.04 1.67 1.71 1uv7B1 ARG 147 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.20 1uv7B1 ARG 147 HD3 -0.01 0.05 0.02 -0.04 3.22 3.24 1uv7B1 GLY 148 H 0.02 0.52 0.13 -0.55 8.43 8.56 1uv7B1 GLY 148 HA2 0.02 0.05 0.10 -0.51 4.01 3.68 1uv7B1 GLY 148 HA3 0.03 0.13 0.15 -0.51 4.01 3.80 1uv7B1 VAL 153 HA 0.06 -0.17 0.08 -0.75 4.13 3.35 1uv7B1 VAL 153 HB 0.04 -0.01 -0.22 -0.04 2.12 1.88 1uv7B1 VAL 153 HG13 0.02 0.00 -0.09 -0.04 0.97 0.87 1uv7B1 VAL 153 HG23 0.03 -0.00 -0.34 -0.04 0.95 0.60 1uv7B1 VAL 154 H 0.08 0.72 0.31 -0.55 8.24 8.80 1uv7B1 VAL 154 HA 0.05 0.11 1.02 -0.75 4.13 4.56 1uv7B1 VAL 154 HB 0.09 0.15 0.05 -0.04 2.12 2.37 1uv7B1 VAL 154 HG13 0.09 -0.05 -0.14 -0.04 0.97 0.84 1uv7B1 VAL 154 HG23 0.19 0.01 -0.10 -0.04 0.95 1.01 1uv7B1 GLU 155 H 0.04 0.63 0.14 -0.55 8.60 8.86 1uv7B1 GLU 155 HA 0.05 0.13 0.82 -0.75 4.29 4.53 1uv7B1 GLU 155 HB2 0.04 -0.08 -0.06 -0.04 2.09 1.95 1uv7B1 GLU 155 HB3 0.04 0.06 -0.01 -0.04 1.99 2.04 1uv7B1 GLU 155 HG2 0.03 -0.05 -0.13 -0.04 2.34 2.15 1uv7B1 GLU 155 HG3 0.03 0.09 -0.42 -0.04 2.34 2.00 1uv7B1 VAL 156 H 0.06 0.28 0.02 -0.55 8.24 8.05 1uv7B1 VAL 156 HA 0.05 0.15 0.96 -0.75 4.13 4.54 1uv7B1 VAL 156 HB 0.06 0.03 0.15 -0.04 2.12 2.32 1uv7B1 VAL 156 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 1uv7B1 VAL 156 HG23 0.09 0.00 -0.11 -0.04 0.95 0.89 1uv7B1 LYS 157 H 0.03 0.44 0.23 -0.55 8.42 8.57 1uv7B1 LYS 157 HA 0.05 0.07 0.48 -0.75 4.32 4.17 1uv7B1 LYS 157 HB2 0.02 0.02 0.01 -0.04 1.87 1.87 1uv7B1 LYS 157 HB3 0.02 -0.01 -0.08 -0.04 1.79 1.68 1uv7B1 LYS 157 HG2 0.04 0.01 -0.03 -0.04 1.46 1.44 1uv7B1 LYS 157 HG3 0.03 -0.01 -0.10 -0.04 1.46 1.34 1uv7B1 LYS 157 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 1uv7B1 LYS 157 HD3 0.02 -0.00 -0.06 -0.04 1.68 1.60 1uv7B1 LYS 157 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1uv7B1 LYS 157 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1uv7B1 ARG 158 H -0.03 0.31 0.13 -0.55 8.46 8.31 1uv7B1 ARG 158 HA -0.21 0.18 0.51 -0.75 4.34 4.07 1uv7B1 ARG 158 HB2 -0.05 0.05 -0.18 -0.04 1.90 1.67 1uv7B1 ARG 158 HB3 -0.06 -0.14 -0.11 -0.04 1.80 1.45 1uv7B1 ARG 158 HG2 -0.11 -0.05 -0.29 -0.04 1.67 1.18 1uv7B1 ARG 158 HG3 -0.18 0.05 -0.00 -0.04 1.67 1.50 1uv7B1 ARG 158 HD2 -0.07 0.02 -0.08 -0.04 3.22 3.05 1uv7B1 ARG 158 HD3 -0.04 0.03 -0.06 -0.04 3.22 3.11 1uv7B1 LEU 159 H -0.32 0.29 0.07 -0.55 8.37 7.86 1uv7B1 LEU 159 HA -0.08 0.22 0.71 -0.75 4.35 4.44 1uv7B1 LEU 159 HB2 -0.02 0.00 -0.07 -0.04 1.64 1.52 1uv7B1 LEU 159 HB3 -0.08 0.17 0.13 -0.04 1.64 1.82 1uv7B1 LEU 159 HG -0.04 -0.04 -0.27 -0.04 1.64 1.25 1uv7B1 LEU 159 HD13 -0.04 0.03 0.05 -0.04 0.93 0.93 1uv7B1 LEU 159 HD23 0.22 -0.01 -0.11 -0.04 0.89 0.95 1uv7B1 GLN 160 H -0.09 0.70 0.28 -0.55 8.47 8.80 1uv7B1 GLN 160 HA -0.12 0.21 1.01 -0.75 4.36 4.71 1uv7B1 GLN 160 HB2 -0.07 -0.13 0.04 -0.04 2.15 1.95 1uv7B1 GLN 160 HB3 -0.07 0.12 -0.03 -0.04 2.02 2.00 1uv7B1 GLN 160 HG2 -0.15 0.09 -0.16 -0.04 2.40 2.15 1uv7B1 GLN 160 HG3 -0.11 -0.10 -0.21 -0.04 2.39 1.93 1uv7B1 GLN 160 HE21 -0.05 -0.00 -0.06 -0.04 6.97 6.82 1uv7B1 GLN 160 HE22 -0.10 -0.01 -0.09 -0.04 7.69 7.45 1uv7B1 LEU 161 H -0.07 0.24 0.16 -0.55 8.37 8.16 1uv7B1 LEU 161 HA -0.10 0.27 0.92 -0.75 4.35 4.69 1uv7B1 LEU 161 HB2 -0.05 -0.01 0.06 -0.04 1.64 1.60 1uv7B1 LEU 161 HB3 -0.11 0.07 -0.02 -0.04 1.64 1.54 1uv7B1 LEU 161 HG -0.07 -0.07 -0.23 -0.04 1.64 1.23 1uv7B1 LEU 161 HD13 -0.14 0.01 -0.13 -0.04 0.93 0.62 1uv7B1 LEU 161 HD23 -0.21 0.02 -0.20 -0.04 0.89 0.46 1uv7B1 LYS 162 H -0.08 0.68 0.30 -0.55 8.42 8.76 1uv7B1 LYS 162 HA -0.04 0.27 0.81 -0.75 4.32 4.60 1uv7B1 LYS 162 HB2 -0.04 -0.02 -0.12 -0.04 1.87 1.65 1uv7B1 LYS 162 HB3 -0.05 -0.02 0.01 -0.04 1.79 1.69 1uv7B1 LYS 162 HG2 -0.04 0.06 -0.21 -0.04 1.46 1.23 1uv7B1 LYS 162 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.42 1uv7B1 LYS 162 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.55 1uv7B1 LYS 162 HD3 -0.04 0.00 -0.07 -0.04 1.68 1.54 1uv7B1 LYS 162 HE2 -0.03 0.05 -0.02 -0.04 2.99 2.96 1uv7B1 LYS 162 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.88 1uv7B1 ARG 163 H -0.03 0.55 0.09 -0.55 8.46 8.51 1uv7B1 ARG 163 HA -0.05 0.27 0.40 -0.75 4.34 4.20 1uv7B1 ARG 163 HB2 -0.04 -0.00 -0.07 -0.04 1.90 1.74 1uv7B1 ARG 163 HB3 -0.03 -0.07 0.08 -0.04 1.80 1.74 1uv7B1 ARG 163 HG2 -0.03 -0.10 0.09 -0.04 1.67 1.59 1uv7B1 ARG 163 HG3 -0.05 0.34 0.09 -0.04 1.67 2.02 1uv7B1 ARG 163 HD2 -0.03 0.03 0.03 -0.04 3.22 3.21 1uv7B1 ARG 163 HD3 -0.03 0.03 -0.03 -0.04 3.22 3.14