============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 27 1.040 5.523 0.592 -0.147 -99.200 -91.000 TRP6 27 1.020 4.871 1.457 -2.278 -99.200 -91.000 HIS 28 0.900 5.528 -7.885 -3.141 -99.200 -91.000 HIS 31 0.900 8.160 -6.005 -6.508 -99.200 -91.000 PHE 32 1.000 10.200 1.566 0.450 -99.200 -91.000 PHE 41 1.000 15.841 1.546 -0.384 -99.200 -91.000 HIS 44 0.900 20.782 -3.286 0.369 -99.200 -91.000 HIS 46 0.900 13.598 2.149 4.135 -99.200 -91.000 TYR 47 0.840 19.049 6.643 3.249 -99.200 -91.000 TYR 54 0.840 13.547 10.546 -3.731 -99.200 -91.000 HIS 58 0.900 20.315 7.991 -6.383 -99.200 -91.000 TYR 59 0.840 16.516 12.278 2.344 -99.200 -91.000 PHE 63 1.000 14.459 18.733 -1.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u5sB1 GLY 72 HA2 -0.01 -0.00 0.13 -0.51 4.01 3.62 1u5sB1 GLY 72 HA3 -0.01 -0.05 0.18 -0.51 4.01 3.62 1u5sB1 SER 73 H -0.01 0.10 0.09 -0.55 8.46 8.09 1u5sB1 SER 73 HA -0.01 0.03 0.56 -0.75 4.49 4.32 1u5sB1 SER 73 HB2 -0.01 0.06 0.07 -0.04 3.95 4.03 1u5sB1 SER 73 HB3 -0.01 -0.07 0.12 -0.04 3.93 3.92 1u5sB1 MET 74 H -0.02 0.03 0.15 -0.55 8.47 8.08 1u5sB1 MET 74 HA -0.02 0.06 0.30 -0.75 4.52 4.11 1u5sB1 MET 74 HB2 -0.02 -0.01 0.00 -0.04 2.15 2.08 1u5sB1 MET 74 HB3 -0.02 -0.04 0.13 -0.04 2.03 2.06 1u5sB1 MET 74 HG2 -0.02 0.06 0.09 -0.04 2.63 2.72 1u5sB1 MET 74 HG3 -0.02 -0.03 0.14 -0.04 2.56 2.61 1u5sB1 MET 74 HE3 -0.02 0.00 0.03 -0.04 2.10 2.07 1u5sB1 GLY 75 H -0.02 0.08 0.09 -0.55 8.43 8.03 1u5sB1 GLY 75 HA2 -0.02 0.04 0.37 -0.51 4.01 3.89 1u5sB1 GLY 75 HA3 -0.02 0.08 0.36 -0.51 4.01 3.93 1u5sB1 VAL 76 H -0.03 0.14 0.07 -0.55 8.24 7.88 1u5sB1 VAL 76 HA -0.03 0.16 0.68 -0.75 4.13 4.19 1u5sB1 VAL 76 HB -0.03 -0.15 -0.04 -0.04 2.12 1.87 1u5sB1 VAL 76 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.80 1u5sB1 VAL 76 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.89 1u5sB1 PRO 77 HA -0.10 0.13 0.44 -0.51 4.44 4.40 1u5sB1 PRO 77 HB2 -0.14 -0.10 -0.14 -0.04 2.28 1.85 1u5sB1 PRO 77 HB3 -0.10 0.07 0.00 -0.04 2.02 1.95 1u5sB1 PRO 77 HG2 -0.07 -0.08 -0.12 -0.04 2.03 1.72 1u5sB1 PRO 77 HG3 -0.06 0.08 -0.04 -0.04 2.03 1.96 1u5sB1 PRO 77 HD2 -0.05 0.33 0.14 -0.04 3.68 4.07 1u5sB1 PRO 77 HD3 -0.04 0.19 0.08 -0.04 3.65 3.83 1u5sB1 ILE 78 H -0.18 0.20 0.07 -0.55 8.25 7.79 1u5sB1 ILE 78 HA -0.16 0.19 0.86 -0.75 4.18 4.31 1u5sB1 ILE 78 HB -0.15 -0.01 -0.02 -0.04 1.89 1.66 1u5sB1 ILE 78 HG12 -0.07 0.02 -0.33 -0.04 1.49 1.07 1u5sB1 ILE 78 HG13 -0.09 -0.04 -0.97 -0.04 1.21 0.07 1u5sB1 ILE 78 HG23 -0.10 0.05 -0.51 -0.04 0.93 0.33 1u5sB1 ILE 78 HD13 -0.07 0.01 -0.11 -0.04 0.88 0.67 1u5sB1 CYS 79 H -0.32 0.59 0.15 -0.55 8.50 8.37 1u5sB1 CYS 79 HA -0.41 0.14 0.35 -0.75 4.58 3.91 1u5sB1 CYS 79 HB2 -0.81 0.02 0.17 -0.04 2.97 2.30 1u5sB1 CYS 79 HB3 -0.04 0.09 0.26 -0.04 2.97 3.24 1u5sB1 GLY 80 H -1.28 0.84 0.60 -0.55 8.43 8.05 1u5sB1 GLY 80 HA2 -0.53 0.11 0.43 -0.51 4.01 3.50 1u5sB1 GLY 80 HA3 -1.79 0.06 0.44 -0.51 4.01 2.21 1u5sB1 ALA 81 H -0.03 -0.22 -0.89 -0.55 8.40 6.71 1u5sB1 ALA 81 HA 0.44 0.22 0.65 -0.75 4.34 4.89 1u5sB1 ALA 81 HB3 0.42 -0.01 0.04 -0.04 1.41 1.81 1u5sB1 CYS 82 H 0.12 -0.04 0.05 -0.55 8.50 8.08 1u5sB1 CYS 82 HA 0.01 0.27 0.81 -0.75 4.58 4.93 1u5sB1 CYS 82 HB2 0.05 0.06 0.07 -0.04 2.97 3.11 1u5sB1 CYS 82 HB3 -0.04 0.04 -0.01 -0.04 2.97 2.92 1u5sB1 ARG 83 H -0.05 0.29 -0.04 -0.55 8.46 8.10 1u5sB1 ARG 83 HA -0.11 0.02 0.15 -0.75 4.34 3.65 1u5sB1 ARG 83 HB2 -0.02 0.18 -0.25 -0.04 1.90 1.78 1u5sB1 ARG 83 HB3 -0.04 -0.04 0.15 -0.04 1.80 1.83 1u5sB1 ARG 83 HG2 -0.08 -0.02 -0.04 -0.04 1.67 1.48 1u5sB1 ARG 83 HG3 -0.04 0.02 -0.28 -0.04 1.67 1.33 1u5sB1 ARG 83 HD2 -0.01 0.02 -0.11 -0.04 3.22 3.07 1u5sB1 ARG 83 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1u5sB1 ARG 84 H 0.01 -0.04 -0.20 -0.55 8.46 7.68 1u5sB1 ARG 84 HA 0.02 0.30 0.87 -0.75 4.34 4.78 1u5sB1 ARG 84 HB2 0.24 -0.21 -0.04 -0.04 1.90 1.85 1u5sB1 ARG 84 HB3 0.15 0.08 -0.09 -0.04 1.80 1.90 1u5sB1 ARG 84 HG2 0.04 0.09 -0.03 -0.04 1.67 1.73 1u5sB1 ARG 84 HG3 0.06 0.17 -0.23 -0.04 1.67 1.63 1u5sB1 ARG 84 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 1u5sB1 ARG 84 HD3 0.09 -0.10 -0.05 -0.04 3.22 3.13 1u5sB1 PRO 85 HA -0.05 0.19 0.47 -0.51 4.44 4.54 1u5sB1 PRO 85 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 1u5sB1 PRO 85 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 1u5sB1 PRO 85 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1u5sB1 PRO 85 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1u5sB1 PRO 85 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 1u5sB1 PRO 85 HD3 0.00 0.23 0.20 -0.04 3.65 4.03 1u5sB1 ILE 86 H -0.12 0.61 0.24 -0.55 8.25 8.43 1u5sB1 ILE 86 HA 0.12 0.02 0.39 -0.75 4.18 3.95 1u5sB1 ILE 86 HB -0.15 0.02 -0.17 -0.04 1.89 1.54 1u5sB1 ILE 86 HG12 -1.10 -0.08 -0.11 -0.04 1.49 0.16 1u5sB1 ILE 86 HG13 -0.53 -0.03 -0.02 -0.04 1.21 0.59 1u5sB1 ILE 86 HG23 -0.03 -0.05 -0.17 -0.04 0.93 0.65 1u5sB1 ILE 86 HD13 -0.28 -0.05 -0.56 -0.04 0.88 -0.05 1u5sB1 GLU 87 H 0.11 0.02 -0.02 -0.55 8.60 8.16 1u5sB1 GLU 87 HA 0.01 0.14 0.50 -0.75 4.29 4.19 1u5sB1 GLU 87 HB2 0.02 -0.01 0.18 -0.04 2.09 2.23 1u5sB1 GLU 87 HB3 0.02 0.17 -0.06 -0.04 1.99 2.08 1u5sB1 GLU 87 HG2 0.08 0.15 -0.25 -0.04 2.34 2.29 1u5sB1 GLU 87 HG3 0.06 -0.09 0.01 -0.04 2.34 2.28 1u5sB1 GLY 88 H 0.02 0.11 -0.19 -0.55 8.43 7.81 1u5sB1 GLY 88 HA2 0.01 0.14 0.43 -0.51 4.01 4.08 1u5sB1 GLY 88 HA3 0.02 -0.01 0.43 -0.51 4.01 3.94 1u5sB1 ARG 89 H 0.03 0.14 0.13 -0.55 8.46 8.21 1u5sB1 ARG 89 HA 0.00 0.21 0.99 -0.75 4.34 4.79 1u5sB1 ARG 89 HB2 0.02 -0.07 0.20 -0.04 1.90 2.01 1u5sB1 ARG 89 HB3 0.01 0.11 0.07 -0.04 1.80 1.95 1u5sB1 ARG 89 HG2 0.01 0.08 -0.01 -0.04 1.67 1.71 1u5sB1 ARG 89 HG3 0.01 -0.06 -0.11 -0.04 1.67 1.47 1u5sB1 ARG 89 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 1u5sB1 ARG 89 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1u5sB1 VAL 90 H -0.01 0.22 0.13 -0.55 8.24 8.03 1u5sB1 VAL 90 HA -0.03 0.09 0.74 -0.75 4.13 4.18 1u5sB1 VAL 90 HB -0.04 0.07 -0.02 -0.04 2.12 2.09 1u5sB1 VAL 90 HG13 -0.09 -0.04 -0.11 -0.04 0.97 0.70 1u5sB1 VAL 90 HG23 -0.05 -0.01 -0.21 -0.04 0.95 0.63 1u5sB1 VAL 91 H -0.02 0.10 0.21 -0.55 8.24 7.98 1u5sB1 VAL 91 HA -0.10 0.22 0.91 -0.75 4.13 4.40 1u5sB1 VAL 91 HB -0.05 0.05 0.07 -0.04 2.12 2.15 1u5sB1 VAL 91 HG13 -0.98 -0.01 -0.26 -0.04 0.97 -0.32 1u5sB1 VAL 91 HG23 -0.03 0.02 -0.17 -0.04 0.95 0.73 1u5sB1 ASN 92 H -0.10 0.22 0.06 -0.55 8.53 8.17 1u5sB1 ASN 92 HA 0.00 0.39 0.87 -0.75 4.76 5.26 1u5sB1 ASN 92 HB2 -0.04 -0.02 0.19 -0.04 2.88 2.96 1u5sB1 ASN 92 HB3 -0.02 0.03 0.03 -0.04 2.79 2.78 1u5sB1 ASN 92 HD21 -0.04 -0.01 -0.06 -0.04 7.03 6.88 1u5sB1 ASN 92 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.65 1u5sB1 ALA 93 H 0.23 0.37 -0.00 -0.55 8.40 8.46 1u5sB1 ALA 93 HA -0.05 0.16 0.69 -0.75 4.34 4.39 1u5sB1 ALA 93 HB3 -0.57 0.01 -0.21 -0.04 1.41 0.60 1u5sB1 MET 94 H 0.06 0.18 0.06 -0.55 8.47 8.22 1u5sB1 MET 94 HA 0.10 0.05 0.29 -0.75 4.52 4.21 1u5sB1 MET 94 HB2 0.56 0.14 0.03 -0.04 2.15 2.84 1u5sB1 MET 94 HB3 0.24 0.10 0.15 -0.04 2.03 2.47 1u5sB1 MET 94 HG2 0.02 -0.25 -0.51 -0.04 2.63 1.85 1u5sB1 MET 94 HG3 -0.06 0.05 -0.17 -0.04 2.56 2.33 1u5sB1 MET 94 HE3 -0.04 -0.08 -0.32 -0.04 2.10 1.62 1u5sB1 GLY 95 H 0.09 -0.08 -0.80 -0.55 8.43 7.09 1u5sB1 GLY 95 HA2 0.04 -0.01 0.17 -0.51 4.01 3.70 1u5sB1 GLY 95 HA3 0.05 0.10 0.40 -0.51 4.01 4.04 1u5sB1 LYS 96 H 0.20 0.43 -0.35 -0.55 8.42 8.15 1u5sB1 LYS 96 HA -0.07 0.19 0.79 -0.75 4.32 4.47 1u5sB1 LYS 96 HB2 0.26 0.08 0.05 -0.04 1.87 2.22 1u5sB1 LYS 96 HB3 -0.46 -0.17 0.27 -0.04 1.79 1.39 1u5sB1 LYS 96 HG2 0.03 0.17 -0.45 -0.04 1.46 1.16 1u5sB1 LYS 96 HG3 0.22 0.07 -0.12 -0.04 1.46 1.58 1u5sB1 LYS 96 HD2 -0.22 -0.06 0.08 -0.04 1.69 1.45 1u5sB1 LYS 96 HD3 -0.14 -0.02 0.07 -0.04 1.68 1.55 1u5sB1 LYS 96 HE2 0.09 0.02 0.02 -0.04 2.99 3.08 1u5sB1 LYS 96 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1u5sB1 GLN 97 H -0.60 0.27 0.27 -0.55 8.47 7.86 1u5sB1 GLN 97 HA -0.12 0.30 0.85 -0.75 4.36 4.64 1u5sB1 GLN 97 HB2 -0.29 0.06 0.05 -0.04 2.15 1.93 1u5sB1 GLN 97 HB3 -0.21 -0.10 -0.12 -0.04 2.02 1.55 1u5sB1 GLN 97 HG2 -0.10 -0.02 -0.11 -0.04 2.40 2.13 1u5sB1 GLN 97 HG3 -0.11 0.22 -0.48 -0.04 2.39 1.97 1u5sB1 GLN 97 HE21 -0.08 0.04 -0.09 -0.04 6.97 6.81 1u5sB1 GLN 97 HE22 -0.07 0.05 -0.12 -0.04 7.69 7.51 1u5sB1 TRP 98 H 0.02 0.29 0.29 -0.55 7.97 8.03 1u5sB1 TRP 98 HA -0.02 -0.10 0.96 -0.75 4.62 4.71 1u5sB1 TRP 98 HB2 -0.15 0.04 -0.03 -0.04 3.23 3.06 1u5sB1 TRP 98 HB3 0.25 0.02 -0.10 -0.04 3.23 3.36 1u5sB1 TRP 98 HD1 -0.32 0.25 -0.22 -0.04 7.22 6.89 1u5sB1 TRP 98 HE1 -0.03 0.44 -0.16 -0.04 10.20 10.41 1u5sB1 TRP 98 HE3 0.18 -0.08 -0.13 -0.04 7.59 7.52 1u5sB1 TRP 98 HZ2 0.06 0.08 -0.05 -0.04 7.44 7.49 1u5sB1 TRP 98 HZ3 0.07 0.17 -0.57 -0.04 7.13 6.76 1u5sB1 TRP 98 HH2 0.05 0.12 -0.04 -0.04 7.19 7.28 1u5sB1 HIS 99 H 0.19 0.07 0.17 -0.55 8.41 8.29 1u5sB1 HIS 99 HA 0.02 0.14 0.49 -0.75 4.63 4.52 1u5sB1 HIS 99 HB2 -0.08 -0.02 0.22 -0.04 3.26 3.34 1u5sB1 HIS 99 HB3 -0.24 -0.02 0.10 -0.04 3.20 2.99 1u5sB1 HIS 99 HD2 -0.04 -0.01 0.04 -0.04 6.97 6.92 1u5sB1 HIS 99 HE1 0.08 0.09 -0.11 -0.04 7.75 7.77 1u5sB1 VAL 100 H 0.11 0.36 0.32 -0.55 8.24 8.47 1u5sB1 VAL 100 HA 0.13 0.09 0.29 -0.75 4.13 3.89 1u5sB1 VAL 100 HB 0.04 -0.08 0.15 -0.04 2.12 2.19 1u5sB1 VAL 100 HG13 0.04 0.02 0.03 -0.04 0.97 1.02 1u5sB1 VAL 100 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 1u5sB1 GLU 101 H 0.03 -0.17 -0.92 -0.55 8.60 6.99 1u5sB1 GLU 101 HA 0.01 0.18 0.66 -0.75 4.29 4.38 1u5sB1 GLU 101 HB2 -0.09 0.02 -0.02 -0.04 2.09 1.97 1u5sB1 GLU 101 HB3 -0.33 -0.08 -0.01 -0.04 1.99 1.53 1u5sB1 GLU 101 HG2 -0.09 0.01 -0.04 -0.04 2.34 2.19 1u5sB1 GLU 101 HG3 -0.04 0.02 -0.26 -0.04 2.34 2.02 1u5sB1 HIS 102 H 0.11 0.10 -0.07 -0.55 8.41 8.01 1u5sB1 HIS 102 HA 0.11 0.24 0.66 -0.75 4.63 4.88 1u5sB1 HIS 102 HB2 0.35 -0.20 0.11 -0.04 3.26 3.48 1u5sB1 HIS 102 HB3 0.24 0.04 0.10 -0.04 3.20 3.53 1u5sB1 HIS 102 HD2 0.05 0.17 -0.25 -0.04 6.97 6.90 1u5sB1 HIS 102 HE1 -0.11 0.05 -0.03 -0.04 7.75 7.62 1u5sB1 PHE 103 H 0.35 0.36 -0.35 -0.55 8.34 8.14 1u5sB1 PHE 103 HA -0.01 0.06 0.52 -0.75 4.62 4.42 1u5sB1 PHE 103 HB2 0.15 -0.03 -0.14 -0.04 3.15 3.09 1u5sB1 PHE 103 HB3 0.11 0.04 -0.01 -0.04 3.06 3.16 1u5sB1 PHE 103 HD2 -0.58 0.00 -0.14 -0.04 7.28 6.52 1u5sB1 PHE 103 HE2 -1.27 -0.01 -0.18 -0.04 7.38 5.88 1u5sB1 PHE 103 HZ -0.45 -0.06 -0.17 -0.04 7.32 6.59 1u5sB1 VAL 104 H -0.35 0.27 0.10 -0.55 8.24 7.71 1u5sB1 VAL 104 HA -0.49 0.21 0.59 -0.75 4.13 3.69 1u5sB1 VAL 104 HB -0.23 -0.31 -0.56 -0.04 2.12 0.98 1u5sB1 VAL 104 HG13 -0.07 0.04 -0.69 -0.04 0.97 0.21 1u5sB1 VAL 104 HG23 -0.14 0.10 -0.17 -0.04 0.95 0.70 1u5sB1 CYS 105 H -0.31 0.21 0.06 -0.55 8.50 7.91 1u5sB1 CYS 105 HA 0.03 0.08 0.05 -0.75 4.58 3.98 1u5sB1 CYS 105 HB2 0.21 0.09 0.15 -0.04 2.97 3.39 1u5sB1 CYS 105 HB3 0.00 -0.18 0.26 -0.04 2.97 3.02 1u5sB1 ALA 106 H -0.63 0.86 0.17 -0.55 8.40 8.26 1u5sB1 ALA 106 HA -0.27 0.17 0.65 -0.75 4.34 4.13 1u5sB1 ALA 106 HB3 -0.73 -0.02 0.19 -0.04 1.41 0.80 1u5sB1 LYS 107 H -0.12 -0.32 -0.62 -0.55 8.42 6.81 1u5sB1 LYS 107 HA 0.01 0.30 0.77 -0.75 4.32 4.64 1u5sB1 LYS 107 HB2 0.42 0.10 -0.17 -0.04 1.87 2.17 1u5sB1 LYS 107 HB3 -0.02 -0.23 -0.01 -0.04 1.79 1.49 1u5sB1 LYS 107 HG2 -0.11 -0.02 -0.05 -0.04 1.46 1.24 1u5sB1 LYS 107 HG3 -0.31 0.01 -0.13 -0.04 1.46 0.99 1u5sB1 LYS 107 HD2 -0.02 0.02 0.12 -0.04 1.69 1.77 1u5sB1 LYS 107 HD3 0.12 0.08 0.07 -0.04 1.68 1.91 1u5sB1 LYS 107 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1u5sB1 LYS 107 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 1u5sB1 CYS 108 H -0.06 -0.33 0.08 -0.55 8.50 7.64 1u5sB1 CYS 108 HA -0.09 0.32 0.84 -0.75 4.58 4.89 1u5sB1 CYS 108 HB2 0.03 0.10 0.04 -0.04 2.97 3.11 1u5sB1 CYS 108 HB3 -0.25 0.02 -0.10 -0.04 2.97 2.60 1u5sB1 GLU 109 H -0.08 -0.18 0.08 -0.55 8.60 7.88 1u5sB1 GLU 109 HA -0.11 0.13 0.26 -0.75 4.29 3.81 1u5sB1 GLU 109 HB2 -0.04 0.19 0.34 -0.04 2.09 2.54 1u5sB1 GLU 109 HB3 -0.05 -0.01 0.11 -0.04 1.99 2.00 1u5sB1 GLU 109 HG2 -0.07 -0.01 -0.29 -0.04 2.34 1.93 1u5sB1 GLU 109 HG3 -0.05 0.07 -0.71 -0.04 2.34 1.61 1u5sB1 LYS 110 H -0.13 -0.19 0.04 -0.55 8.42 7.58 1u5sB1 LYS 110 HA -0.11 0.34 0.83 -0.75 4.32 4.62 1u5sB1 LYS 110 HB2 -0.03 -0.02 -0.01 -0.04 1.87 1.77 1u5sB1 LYS 110 HB3 -0.17 -0.16 0.16 -0.04 1.79 1.57 1u5sB1 LYS 110 HG2 -0.05 0.14 0.06 -0.04 1.46 1.56 1u5sB1 LYS 110 HG3 -0.02 -0.03 0.00 -0.04 1.46 1.37 1u5sB1 LYS 110 HD2 -0.05 -0.16 -0.07 -0.04 1.69 1.37 1u5sB1 LYS 110 HD3 -0.16 0.19 -0.45 -0.04 1.68 1.21 1u5sB1 LYS 110 HE2 0.05 -0.05 -0.02 -0.04 2.99 2.93 1u5sB1 LYS 110 HE3 0.06 0.08 0.00 -0.04 2.99 3.09 1u5sB1 PRO 111 HA -0.33 0.24 0.39 -0.51 4.44 4.24 1u5sB1 PRO 111 HB2 -0.04 -0.10 -0.02 -0.04 2.28 2.07 1u5sB1 PRO 111 HB3 -0.01 0.26 -0.10 -0.04 2.02 2.12 1u5sB1 PRO 111 HG2 -0.02 -0.04 0.12 -0.04 2.03 2.05 1u5sB1 PRO 111 HG3 -0.01 0.13 0.07 -0.04 2.03 2.18 1u5sB1 PRO 111 HD2 -0.07 0.04 0.26 -0.04 3.68 3.87 1u5sB1 PRO 111 HD3 -0.08 0.49 0.25 -0.04 3.65 4.27 1u5sB1 PHE 112 H -0.00 0.48 0.12 -0.55 8.34 8.38 1u5sB1 PHE 112 HA 0.02 0.09 0.64 -0.75 4.62 4.61 1u5sB1 PHE 112 HB2 0.17 0.04 0.02 -0.04 3.15 3.34 1u5sB1 PHE 112 HD2 0.18 0.17 -0.17 -0.04 7.28 7.42 1u5sB1 PHE 112 HE2 -0.19 -0.08 -0.33 -0.04 7.38 6.74 1u5sB1 PHE 112 HZ -0.06 -0.19 -0.37 -0.04 7.32 6.66 1u5sB1 PHE 112 HB3 0.25 -0.22 -0.55 -0.04 3.06 2.51 1u5sB1 LEU 113 H -0.20 0.32 -0.44 -0.55 8.37 7.50 1u5sB1 LEU 113 HA -0.02 0.16 0.33 -0.75 4.35 4.06 1u5sB1 LEU 113 HB2 -0.19 -0.05 0.10 -0.04 1.64 1.45 1u5sB1 LEU 113 HB3 -0.07 0.02 -0.04 -0.04 1.64 1.51 1u5sB1 LEU 113 HG -0.02 -0.03 -0.02 -0.04 1.64 1.53 1u5sB1 LEU 113 HD13 -0.02 0.06 0.00 -0.04 0.93 0.93 1u5sB1 LEU 113 HD23 0.00 -0.00 0.00 -0.04 0.89 0.86 1u5sB1 GLY 114 H -0.77 0.02 -0.27 -0.55 8.43 6.86 1u5sB1 GLY 114 HA2 -0.01 0.24 0.78 -0.51 4.01 4.51 1u5sB1 GLY 114 HA3 0.00 -0.04 0.30 -0.51 4.01 3.76 1u5sB1 HIS 115 H -0.17 0.20 -0.32 -0.55 8.41 7.58 1u5sB1 HIS 115 HA 0.11 0.21 0.87 -0.75 4.63 5.06 1u5sB1 HIS 115 HB2 0.35 0.04 -0.03 -0.04 3.26 3.59 1u5sB1 HIS 115 HB3 0.18 -0.02 0.14 -0.04 3.20 3.45 1u5sB1 HIS 115 HD2 0.08 0.24 -0.57 -0.04 6.97 6.68 1u5sB1 HIS 115 HE1 0.02 0.08 0.04 -0.04 7.75 7.84 1u5sB1 ARG 116 H 0.24 0.09 0.16 -0.55 8.46 8.39 1u5sB1 ARG 116 HA -0.19 0.17 0.74 -0.75 4.34 4.30 1u5sB1 ARG 116 HB2 -0.10 0.04 0.06 -0.04 1.90 1.86 1u5sB1 ARG 116 HB3 0.02 -0.06 0.13 -0.04 1.80 1.85 1u5sB1 ARG 116 HG2 -0.99 -0.04 -0.32 -0.04 1.67 0.28 1u5sB1 ARG 116 HG3 -0.65 -0.01 0.10 -0.04 1.67 1.07 1u5sB1 ARG 116 HD2 -0.17 0.00 0.02 -0.04 3.22 3.02 1u5sB1 ARG 116 HD3 -0.09 -0.04 -0.02 -0.04 3.22 3.03 1u5sB1 HIS 117 H -1.18 0.17 0.16 -0.55 8.41 7.02 1u5sB1 HIS 117 HA -0.48 0.13 0.82 -0.75 4.63 4.35 1u5sB1 HIS 117 HB2 -0.86 -0.06 -0.05 -0.04 3.26 2.25 1u5sB1 HIS 117 HB3 -3.08 0.05 -0.14 -0.04 3.20 -0.01 1u5sB1 HIS 117 HD2 -0.15 -0.05 -0.28 -0.04 6.97 6.44 1u5sB1 HIS 117 HE1 -0.14 0.06 -0.01 -0.04 7.75 7.61 1u5sB1 TYR 118 H 0.18 0.21 0.18 -0.55 8.29 8.32 1u5sB1 TYR 118 HA -0.19 0.16 0.89 -0.75 4.56 4.66 1u5sB1 TYR 118 HB2 0.06 0.22 0.08 -0.04 3.06 3.38 1u5sB1 TYR 118 HB3 -0.39 -0.00 0.03 -0.04 2.98 2.58 1u5sB1 TYR 118 HD2 0.15 0.05 -0.06 -0.04 7.15 7.26 1u5sB1 TYR 118 HE2 0.11 0.10 -0.04 -0.04 6.85 6.98 1u5sB1 GLU 119 H -0.24 0.18 0.16 -0.55 8.60 8.15 1u5sB1 GLU 119 HA 0.00 0.27 0.89 -0.75 4.29 4.70 1u5sB1 GLU 119 HB2 -0.07 0.02 0.08 -0.04 2.09 2.08 1u5sB1 GLU 119 HB3 -0.02 -0.06 -0.08 -0.04 1.99 1.79 1u5sB1 GLU 119 HG2 0.03 -0.00 -0.22 -0.04 2.34 2.10 1u5sB1 GLU 119 HG3 0.07 -0.03 -0.31 -0.04 2.34 2.03 1u5sB1 ARG 120 H 0.14 0.73 0.34 -0.55 8.46 9.11 1u5sB1 ARG 120 HA 0.04 0.08 0.73 -0.75 4.34 4.43 1u5sB1 ARG 120 HB2 0.27 0.02 -0.25 -0.04 1.90 1.90 1u5sB1 ARG 120 HB3 0.20 0.05 -0.03 -0.04 1.80 1.98 1u5sB1 ARG 120 HG2 -0.08 -0.08 -0.00 -0.04 1.67 1.46 1u5sB1 ARG 120 HG3 0.17 -0.02 -0.03 -0.04 1.67 1.76 1u5sB1 ARG 120 HD2 0.10 0.05 -0.12 -0.04 3.22 3.21 1u5sB1 ARG 120 HD3 -0.01 0.02 -0.13 -0.04 3.22 3.07 1u5sB1 LYS 121 H -0.03 0.20 0.13 -0.55 8.42 8.16 1u5sB1 LYS 121 HA -0.01 0.04 0.33 -0.75 4.32 3.93 1u5sB1 LYS 121 HB2 0.09 0.16 -0.22 -0.04 1.87 1.87 1u5sB1 LYS 121 HB3 0.04 0.04 0.19 -0.04 1.79 2.02 1u5sB1 LYS 121 HG2 -0.09 -0.00 0.06 -0.04 1.46 1.39 1u5sB1 LYS 121 HG3 -0.14 -0.05 -0.11 -0.04 1.46 1.12 1u5sB1 LYS 121 HD2 0.09 0.03 -0.04 -0.04 1.69 1.73 1u5sB1 LYS 121 HD3 0.04 0.01 0.02 -0.04 1.68 1.70 1u5sB1 LYS 121 HE2 -0.17 -0.00 -0.01 -0.04 2.99 2.76 1u5sB1 LYS 121 HE3 0.15 0.03 -0.00 -0.04 2.99 3.13 1u5sB1 GLY 122 H 0.04 -0.11 -0.69 -0.55 8.43 7.12 1u5sB1 GLY 122 HA2 0.04 -0.09 0.22 -0.51 4.01 3.66 1u5sB1 GLY 122 HA3 0.04 0.19 0.63 -0.51 4.01 4.37 1u5sB1 LEU 123 H 0.09 0.04 -0.04 -0.55 8.37 7.92 1u5sB1 LEU 123 HA -0.09 0.11 0.78 -0.75 4.35 4.40 1u5sB1 LEU 123 HB2 0.28 0.17 0.02 -0.04 1.64 2.07 1u5sB1 LEU 123 HB3 -0.19 0.01 0.05 -0.04 1.64 1.46 1u5sB1 LEU 123 HG 0.05 0.12 -0.42 -0.04 1.64 1.35 1u5sB1 LEU 123 HD13 0.09 -0.00 -0.01 -0.04 0.93 0.97 1u5sB1 LEU 123 HD23 -0.07 0.00 0.14 -0.04 0.89 0.92 1u5sB1 ALA 124 H -0.33 0.18 0.15 -0.55 8.40 7.85 1u5sB1 ALA 124 HA -0.10 0.19 0.67 -0.75 4.34 4.35 1u5sB1 ALA 124 HB3 -0.52 0.02 -0.01 -0.04 1.41 0.86 1u5sB1 TYR 125 H 0.14 0.82 0.46 -0.55 8.29 9.15 1u5sB1 TYR 125 HA 0.17 -0.21 0.75 -0.75 4.56 4.52 1u5sB1 TYR 125 HB2 0.21 0.07 -0.12 -0.04 3.06 3.18 1u5sB1 TYR 125 HB3 0.28 -0.12 -0.13 -0.04 2.98 2.96 1u5sB1 TYR 125 HD2 0.11 -0.08 -0.27 -0.04 7.15 6.87 1u5sB1 TYR 125 HE2 0.06 0.11 -0.17 -0.04 6.85 6.81 1u5sB1 CYS 126 H 0.39 0.02 0.18 -0.55 8.50 8.55 1u5sB1 CYS 126 HA 0.58 0.22 0.44 -0.75 4.58 5.07 1u5sB1 CYS 126 HB2 -0.05 -0.19 0.15 -0.04 2.97 2.85 1u5sB1 CYS 126 HB3 0.01 0.01 0.23 -0.04 2.97 3.18 1u5sB1 GLU 127 H -0.08 0.22 0.19 -0.55 8.60 8.38 1u5sB1 GLU 127 HA -2.00 0.15 0.38 -0.75 4.29 2.06 1u5sB1 GLU 127 HB2 -0.29 0.07 0.12 -0.04 2.09 1.94 1u5sB1 GLU 127 HB3 -0.22 -0.03 0.06 -0.04 1.99 1.77 1u5sB1 GLU 127 HG2 -0.19 0.02 -0.12 -0.04 2.34 2.00 1u5sB1 GLU 127 HG3 -0.42 0.02 0.05 -0.04 2.34 1.96 1u5sB1 THR 128 H -0.23 0.00 -0.17 -0.55 8.28 7.33 1u5sB1 THR 128 HA -0.15 0.24 0.59 -0.75 4.39 4.32 1u5sB1 THR 128 HB -0.37 -0.08 0.06 -0.04 4.32 3.88 1u5sB1 THR 128 HG23 -0.11 0.04 -0.12 -0.04 1.22 0.98 1u5sB1 HIS 129 H -0.26 -0.04 -0.16 -0.55 8.41 7.41 1u5sB1 HIS 129 HA 0.02 0.20 0.36 -0.75 4.63 4.46 1u5sB1 HIS 129 HB2 0.23 -0.25 0.11 -0.04 3.26 3.31 1u5sB1 HIS 129 HB3 0.22 0.14 -0.02 -0.04 3.20 3.50 1u5sB1 HIS 129 HD2 0.02 0.11 -0.11 -0.04 6.97 6.94 1u5sB1 HIS 129 HE1 0.01 0.07 -0.02 -0.04 7.75 7.76 1u5sB1 TYR 130 H 0.26 0.37 -0.42 -0.55 8.29 7.95 1u5sB1 TYR 130 HA -0.05 0.05 0.19 -0.75 4.56 4.00 1u5sB1 TYR 130 HB2 0.26 0.06 -0.08 -0.04 3.06 3.26 1u5sB1 TYR 130 HB3 -0.08 0.06 -0.00 -0.04 2.98 2.92 1u5sB1 TYR 130 HD2 0.08 0.03 -0.08 -0.04 7.15 7.14 1u5sB1 TYR 130 HE2 0.08 0.01 -0.01 -0.04 6.85 6.89 1u5sB1 ASN 131 H -0.09 0.26 -0.49 -0.55 8.53 7.67 1u5sB1 ASN 131 HA -0.44 -0.06 0.11 -0.75 4.76 3.62 1u5sB1 ASN 131 HB2 -0.14 0.05 0.16 -0.04 2.88 2.91 1u5sB1 ASN 131 HB3 -0.14 0.06 -0.07 -0.04 2.79 2.60 1u5sB1 ASN 131 HD21 -0.16 0.92 0.28 -0.04 7.03 8.03 1u5sB1 ASN 131 HD22 -0.03 -0.10 0.05 -0.04 7.74 7.63 1u5sB1 GLN 132 H -0.06 0.91 -0.16 -0.55 8.47 8.60 1u5sB1 GLN 132 HA -0.08 0.00 0.30 -0.75 4.36 3.82 1u5sB1 GLN 132 HB2 0.02 0.03 0.03 -0.04 2.15 2.19 1u5sB1 GLN 132 HB3 0.05 -0.04 0.04 -0.04 2.02 2.03 1u5sB1 GLN 132 HG2 0.04 -0.07 -0.05 -0.04 2.40 2.28 1u5sB1 GLN 132 HG3 -0.04 0.05 0.01 -0.04 2.39 2.38 1u5sB1 GLN 132 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1u5sB1 GLN 132 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1u5sB1 LEU 133 H -0.08 0.58 -0.62 -0.55 8.37 7.70 1u5sB1 LEU 133 HA -0.21 0.01 0.50 -0.75 4.35 3.89 1u5sB1 LEU 133 HB2 -0.17 0.10 0.13 -0.04 1.64 1.66 1u5sB1 LEU 133 HB3 -0.01 -0.11 -0.06 -0.04 1.64 1.42 1u5sB1 LEU 133 HG -0.13 0.01 -0.02 -0.04 1.64 1.46 1u5sB1 LEU 133 HD13 -0.03 -0.08 -0.18 -0.04 0.93 0.60 1u5sB1 LEU 133 HD23 -0.63 -0.02 -0.08 -0.04 0.89 0.11 1u5sB1 PHE 134 H -0.17 0.44 -0.11 -0.55 8.34 7.94 1u5sB1 PHE 134 HA -0.13 0.11 0.57 -0.75 4.62 4.42 1u5sB1 PHE 134 HB2 -0.18 -0.03 -0.00 -0.04 3.15 2.90 1u5sB1 PHE 134 HB3 -0.13 -0.23 0.09 -0.04 3.06 2.74 1u5sB1 PHE 134 HD2 -0.07 -0.12 -0.15 -0.04 7.28 6.89 1u5sB1 PHE 134 HE2 -0.03 -0.04 0.00 -0.04 7.38 7.27 1u5sB1 PHE 134 HZ -0.01 -0.03 0.02 -0.04 7.32 7.25 1u5sB1 GLY 135 H -0.57 0.10 0.07 -0.55 8.43 7.48 1u5sB1 GLY 135 HA2 -0.56 -0.04 0.24 -0.51 4.01 3.14 1u5sB1 GLY 135 HA3 -0.22 0.21 0.65 -0.51 4.01 4.14 1u5sB1 ASP 136 H -0.07 -0.03 -0.02 -0.55 8.40 7.73 1u5sB1 ASP 136 HA 0.05 -0.04 0.28 -0.75 4.63 4.16 1u5sB1 ASP 136 HB2 0.04 0.15 -0.24 -0.04 2.71 2.61 1u5sB1 ASP 136 HB3 0.04 0.01 0.19 -0.04 2.70 2.90 1u5sB1 VAL 137 H 0.07 -0.09 -0.44 -0.55 8.24 7.23 1u5sB1 VAL 137 HA 0.02 0.10 0.31 -0.75 4.13 3.81 1u5sB1 VAL 137 HB -0.01 0.20 -0.28 -0.04 2.12 1.99 1u5sB1 VAL 137 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.76 1u5sB1 VAL 137 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.90