============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 2 0.840 28.298 11.137 40.984 -99.200 -91.000 HIS 6 0.900 19.165 11.557 32.101 -99.200 -91.000 TYR 7 0.840 21.204 21.810 30.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ssbB1 PRO 114 HA 0.04 -0.04 0.22 -0.51 4.44 4.16 1ssbB1 PRO 114 HB2 0.03 -0.00 -0.03 -0.04 2.28 2.24 1ssbB1 PRO 114 HB3 0.02 -0.01 0.05 -0.04 2.02 2.04 1ssbB1 PRO 114 HG2 0.08 -0.17 0.14 -0.04 2.03 2.04 1ssbB1 PRO 114 HG3 0.03 0.01 0.05 -0.04 2.03 2.08 1ssbB1 PRO 114 HD2 0.04 0.03 0.02 -0.04 3.68 3.73 1ssbB1 PRO 114 HD3 0.03 -0.00 0.03 -0.04 3.65 3.66 1ssbB1 TYR 115 H 0.14 0.22 0.07 -0.55 8.29 8.16 1ssbB1 TYR 115 HA -0.00 0.11 0.79 -0.75 4.56 4.70 1ssbB1 TYR 115 HB2 -0.00 -0.05 -0.06 -0.04 3.06 2.90 1ssbB1 TYR 115 HB3 -0.00 -0.01 0.10 -0.04 2.98 3.03 1ssbB1 TYR 115 HD2 -0.00 0.03 0.02 -0.04 7.15 7.16 1ssbB1 TYR 115 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 1ssbB1 VAL 116 H -0.04 0.23 0.14 -0.55 8.24 8.02 1ssbB1 VAL 116 HA -0.05 0.18 0.87 -0.75 4.13 4.37 1ssbB1 VAL 116 HB -0.03 0.09 0.05 -0.04 2.12 2.18 1ssbB1 VAL 116 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.67 1ssbB1 VAL 116 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.78 1ssbB1 PRO 117 HA -0.12 0.00 0.54 -0.51 4.44 4.35 1ssbB1 PRO 117 HB2 -0.03 0.02 -0.07 -0.04 2.28 2.15 1ssbB1 PRO 117 HB3 -0.05 0.03 0.10 -0.04 2.02 2.05 1ssbB1 PRO 117 HG2 -0.03 0.04 0.08 -0.04 2.03 2.08 1ssbB1 PRO 117 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1ssbB1 PRO 117 HD2 -0.04 0.11 0.23 -0.04 3.68 3.94 1ssbB1 PRO 117 HD3 -0.05 0.17 0.20 -0.04 3.65 3.93 1ssbB1 VAL 118 H -0.12 0.03 0.25 -0.55 8.24 7.85 1ssbB1 VAL 118 HA -0.21 0.12 0.68 -0.75 4.13 3.97 1ssbB1 VAL 118 HB -0.15 0.07 -0.14 -0.04 2.12 1.86 1ssbB1 VAL 118 HG13 -0.24 -0.01 -0.04 -0.04 0.97 0.64 1ssbB1 VAL 118 HG23 -0.13 0.02 -0.05 -0.04 0.95 0.75 1ssbB1 HIS 119 H -0.06 0.12 0.21 -0.55 8.41 8.14 1ssbB1 HIS 119 HA 0.03 0.17 0.62 -0.75 4.63 4.69 1ssbB1 HIS 119 HB2 -0.01 -0.05 -0.06 -0.04 3.26 3.10 1ssbB1 HIS 119 HB3 0.02 0.08 -0.02 -0.04 3.20 3.23 1ssbB1 HIS 119 HD2 -0.01 -0.04 -0.12 -0.04 6.97 6.75 1ssbB1 HIS 119 HE1 0.00 -0.03 0.02 -0.04 7.75 7.70 1ssbB1 TYR 120 H 0.23 0.23 0.10 -0.55 8.29 8.30 1ssbB1 TYR 120 HA 0.01 0.09 0.74 -0.75 4.56 4.65 1ssbB1 TYR 120 HB2 0.01 0.02 0.01 -0.04 3.06 3.06 1ssbB1 TYR 120 HB3 0.02 0.03 0.12 -0.04 2.98 3.11 1ssbB1 TYR 120 HD2 0.00 0.04 -0.18 -0.04 7.15 6.97 1ssbB1 TYR 120 HE2 0.00 -0.01 -0.10 -0.04 6.85 6.70 1ssbB1 ASP 121 H -0.33 0.15 0.15 -0.55 8.40 7.81 1ssbB1 ASP 121 HA -0.04 0.18 0.74 -0.75 4.63 4.76 1ssbB1 ASP 121 HB2 -0.09 -0.00 0.05 -0.04 2.71 2.63 1ssbB1 ASP 121 HB3 -0.14 0.03 0.04 -0.04 2.70 2.59 1ssbB1 ALA 122 H -0.75 0.22 0.15 -0.55 8.40 7.47 1ssbB1 ALA 122 HA 0.11 0.07 0.33 -0.75 4.34 4.10 1ssbB1 ALA 122 HB3 -0.04 0.09 -0.04 -0.04 1.41 1.38 1ssbB1 SER 123 H 0.07 0.24 0.17 -0.55 8.46 8.39 1ssbB1 SER 123 HA 0.04 0.12 0.65 -0.75 4.49 4.55 1ssbB1 SER 123 HB2 0.09 0.02 0.10 -0.04 3.95 4.12 1ssbB1 SER 123 HB3 0.05 0.05 -0.17 -0.04 3.93 3.83 1ssbB1 VAL 124 H 0.01 0.17 0.07 -0.55 8.24 7.94 1ssbB1 VAL 124 HA 0.00 0.07 0.17 -0.75 4.13 3.62 1ssbB1 VAL 124 HB 0.01 -0.00 0.04 -0.04 2.12 2.13 1ssbB1 VAL 124 HG13 0.01 0.01 -0.12 -0.04 0.97 0.84 1ssbB1 VAL 124 HG23 0.00 0.01 0.04 -0.04 0.95 0.96