============================================================================= 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 36.099 32.685 6.403 -99.200 -91.000 HIS 6 0.900 34.041 19.350 5.439 -99.200 -91.000 PHE 7 1.000 33.287 18.220 13.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sscB1 PRO 114 HA 0.06 -0.08 0.19 -0.51 4.44 4.10 1sscB1 PRO 114 HB2 0.05 0.03 -0.19 -0.04 2.28 2.13 1sscB1 PRO 114 HB3 0.04 -0.02 0.02 -0.04 2.02 2.02 1sscB1 PRO 114 HG2 0.02 -0.00 -0.04 -0.04 2.03 1.98 1sscB1 PRO 114 HG3 0.02 -0.01 0.01 -0.04 2.03 2.01 1sscB1 PRO 114 HD2 0.03 -0.01 0.06 -0.04 3.68 3.72 1sscB1 PRO 114 HD3 0.03 -0.01 0.03 -0.04 3.65 3.66 1sscB1 TYR 115 H 0.18 0.10 0.06 -0.55 8.29 8.09 1sscB1 TYR 115 HA 0.01 0.08 0.57 -0.75 4.56 4.46 1sscB1 TYR 115 HB2 0.00 -0.03 0.11 -0.04 3.06 3.10 1sscB1 TYR 115 HB3 0.00 -0.01 0.19 -0.04 2.98 3.12 1sscB1 TYR 115 HD2 0.00 0.00 0.00 -0.04 7.15 7.12 1sscB1 TYR 115 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.79 1sscB1 VAL 116 H -0.07 0.23 0.21 -0.55 8.24 8.05 1sscB1 VAL 116 HA -0.08 0.16 0.84 -0.75 4.13 4.30 1sscB1 VAL 116 HB -0.03 0.07 0.03 -0.04 2.12 2.16 1sscB1 VAL 116 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.66 1sscB1 VAL 116 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.88 1sscB1 PRO 117 HA -0.09 -0.00 0.55 -0.51 4.44 4.38 1sscB1 PRO 117 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 1sscB1 PRO 117 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 1sscB1 PRO 117 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1sscB1 PRO 117 HG3 -0.04 0.04 0.08 -0.04 2.03 2.08 1sscB1 PRO 117 HD2 -0.03 0.12 0.19 -0.04 3.68 3.92 1sscB1 PRO 117 HD3 -0.05 0.16 0.24 -0.04 3.65 3.96 1sscB1 VAL 118 H -0.02 0.06 0.26 -0.55 8.24 7.99 1sscB1 VAL 118 HA 0.02 0.14 0.70 -0.75 4.13 4.24 1sscB1 VAL 118 HB -0.03 0.03 0.10 -0.04 2.12 2.18 1sscB1 VAL 118 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.89 1sscB1 VAL 118 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.78 1sscB1 HIS 119 H 0.06 0.09 0.16 -0.55 8.41 8.18 1sscB1 HIS 119 HA 0.04 0.11 0.64 -0.75 4.63 4.67 1sscB1 HIS 119 HB2 0.01 0.13 -0.13 -0.04 3.26 3.22 1sscB1 HIS 119 HB3 -0.02 -0.08 -0.07 -0.04 3.20 2.99 1sscB1 HIS 119 HD2 -0.03 -0.07 -0.21 -0.04 6.97 6.62 1sscB1 HIS 119 HE1 0.03 0.00 -0.00 -0.04 7.75 7.74 1sscB1 PHE 120 H -0.13 0.23 0.10 -0.55 8.34 8.00 1sscB1 PHE 120 HA -0.19 0.07 0.69 -0.75 4.62 4.43 1sscB1 PHE 120 HB2 -0.11 0.01 0.03 -0.04 3.15 3.04 1sscB1 PHE 120 HB3 -0.16 0.03 0.11 -0.04 3.06 3.00 1sscB1 PHE 120 HD2 -0.09 0.02 -0.21 -0.04 7.28 6.96 1sscB1 PHE 120 HE2 -0.04 -0.03 -0.16 -0.04 7.38 7.10 1sscB1 PHE 120 HZ -0.03 -0.03 -0.11 -0.04 7.32 7.11 1sscB1 ASP 121 H -0.59 0.14 0.15 -0.55 8.40 7.55 1sscB1 ASP 121 HA -0.21 0.22 0.81 -0.75 4.63 4.69 1sscB1 ASP 121 HB2 -0.04 0.01 -0.01 -0.04 2.71 2.63 1sscB1 ASP 121 HB3 -0.14 0.01 0.05 -0.04 2.70 2.57 1sscB1 ALA 122 H -0.54 0.18 0.15 -0.55 8.40 7.64 1sscB1 ALA 122 HA 0.08 0.08 0.37 -0.75 4.34 4.11 1sscB1 ALA 122 HB3 -0.03 0.08 -0.11 -0.04 1.41 1.30 1sscB1 SER 123 H 0.08 0.29 0.18 -0.55 8.46 8.47 1sscB1 SER 123 HA 0.04 0.13 0.84 -0.75 4.49 4.75 1sscB1 SER 123 HB2 0.09 -0.01 0.05 -0.04 3.95 4.04 1sscB1 SER 123 HB3 0.25 0.03 0.02 -0.04 3.93 4.19 1sscB1 VAL 124 H 0.01 0.13 0.03 -0.55 8.24 7.86 1sscB1 VAL 124 HA 0.01 0.18 0.43 -0.75 4.13 3.99 1sscB1 VAL 124 HB -0.02 -0.06 -0.30 -0.04 2.12 1.69 1sscB1 VAL 124 HG13 -0.01 0.01 -0.00 -0.04 0.97 0.93 1sscB1 VAL 124 HG23 -0.01 0.04 -0.08 -0.04 0.95 0.86