============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 7 0.900 8.155 40.534 41.029 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i7hB1 ILE 88 HA 0.01 -0.03 0.23 -0.75 4.18 3.62 3i7hB1 ILE 88 HB 0.00 -0.01 0.00 -0.04 1.89 1.84 3i7hB1 ILE 88 HG12 0.01 0.07 0.05 -0.04 1.49 1.57 3i7hB1 ILE 88 HG13 0.01 -0.19 0.08 -0.04 1.21 1.07 3i7hB1 ILE 88 HG23 0.00 0.02 0.04 -0.04 0.93 0.95 3i7hB1 ILE 88 HD13 0.00 0.02 -0.01 -0.04 0.88 0.85 3i7hB1 LEU 89 H 0.01 0.12 0.09 -0.55 8.37 8.03 3i7hB1 LEU 89 HA 0.01 0.05 0.16 -0.75 4.35 3.81 3i7hB1 LEU 89 HB2 0.01 0.01 0.15 -0.04 1.64 1.76 3i7hB1 LEU 89 HB3 0.01 0.03 0.08 -0.04 1.64 1.72 3i7hB1 LEU 89 HG 0.01 0.00 -0.06 -0.04 1.64 1.55 3i7hB1 LEU 89 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 3i7hB1 LEU 89 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 3i7hB1 PRO 90 HA 0.02 0.07 0.41 -0.51 4.44 4.43 3i7hB1 PRO 90 HB2 0.01 -0.00 0.10 -0.04 2.28 2.34 3i7hB1 PRO 90 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 3i7hB1 PRO 90 HG2 0.00 0.07 0.03 -0.04 2.03 2.08 3i7hB1 PRO 90 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 3i7hB1 PRO 90 HD2 0.01 0.12 -0.38 -0.04 3.68 3.39 3i7hB1 PRO 90 HD3 0.01 0.04 0.01 -0.04 3.65 3.66 3i7hB1 LYS 91 H 0.02 0.24 0.02 -0.55 8.42 8.14 3i7hB1 LYS 91 HA 0.07 0.02 0.35 -0.75 4.32 4.00 3i7hB1 LYS 91 HB2 0.02 0.12 0.10 -0.04 1.87 2.08 3i7hB1 LYS 91 HB3 0.04 0.02 0.05 -0.04 1.79 1.85 3i7hB1 LYS 91 HG2 0.00 -0.06 0.05 -0.04 1.46 1.42 3i7hB1 LYS 91 HG3 0.01 0.03 0.08 -0.04 1.46 1.54 3i7hB1 LYS 91 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 3i7hB1 LYS 91 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 3i7hB1 LYS 91 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 3i7hB1 LYS 91 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 3i7hB1 VAL 92 H 0.02 0.48 -0.25 -0.55 8.24 7.95 3i7hB1 VAL 92 HA 0.02 0.02 0.32 -0.75 4.13 3.74 3i7hB1 VAL 92 HB 0.01 0.12 -0.03 -0.04 2.12 2.18 3i7hB1 VAL 92 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 3i7hB1 VAL 92 HG23 0.01 0.06 -0.11 -0.04 0.95 0.87 3i7hB1 LEU 93 H 0.03 0.48 -0.24 -0.55 8.37 8.10 3i7hB1 LEU 93 HA 0.01 -0.03 0.37 -0.75 4.35 3.95 3i7hB1 LEU 93 HB2 0.04 0.14 0.29 -0.04 1.64 2.07 3i7hB1 LEU 93 HB3 0.03 -0.07 0.01 -0.04 1.64 1.57 3i7hB1 LEU 93 HG 0.02 0.17 0.01 -0.04 1.64 1.79 3i7hB1 LEU 93 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 3i7hB1 LEU 93 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 3i7hB1 HIS 94 H 0.13 0.64 0.04 -0.55 8.41 8.68 3i7hB1 HIS 94 HA 0.00 -0.01 0.29 -0.75 4.63 4.16 3i7hB1 HIS 94 HB2 0.00 -0.05 0.06 -0.04 3.26 3.23 3i7hB1 HIS 94 HB3 0.00 0.07 0.11 -0.04 3.20 3.33 3i7hB1 HIS 94 HD2 0.00 0.03 -0.16 -0.04 6.97 6.80 3i7hB1 HIS 94 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.68 3i7hB1 LYS 95 H 0.04 0.66 -0.32 -0.55 8.42 8.25 3i7hB1 LYS 95 HA -0.09 0.06 0.47 -0.75 4.32 4.01 3i7hB1 LYS 95 HB2 0.00 0.21 0.17 -0.04 1.87 2.21 3i7hB1 LYS 95 HB3 -0.01 -0.12 -0.19 -0.04 1.79 1.42 3i7hB1 LYS 95 HG2 0.03 0.03 -0.04 -0.04 1.46 1.44 3i7hB1 LYS 95 HG3 0.05 0.14 -0.07 -0.04 1.46 1.54 3i7hB1 LYS 95 HD2 0.02 -0.08 -0.11 -0.04 1.69 1.48 3i7hB1 LYS 95 HD3 0.01 -0.10 -0.10 -0.04 1.68 1.45 3i7hB1 LYS 95 HE2 0.02 0.10 -0.05 -0.04 2.99 3.02 3i7hB1 LYS 95 HE3 0.03 -0.07 -0.08 -0.04 2.99 2.83 3i7hB1 ARG 96 H -0.02 0.64 -0.00 -0.55 8.46 8.52 3i7hB1 ARG 96 HA -0.03 -0.15 0.37 -0.75 4.34 3.78 3i7hB1 ARG 96 HB2 -0.01 0.10 0.20 -0.04 1.90 2.14 3i7hB1 ARG 96 HB3 -0.02 0.17 0.16 -0.04 1.80 2.08 3i7hB1 ARG 96 HG2 -0.01 -0.00 -0.01 -0.04 1.67 1.60 3i7hB1 ARG 96 HG3 -0.01 -0.06 0.11 -0.04 1.67 1.67 3i7hB1 ARG 96 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 3i7hB1 ARG 96 HD3 -0.00 0.02 0.02 -0.04 3.22 3.21 3i7hB1 THR 97 H -0.09 0.35 -0.75 -0.55 8.28 7.23 3i7hB1 THR 97 HA -0.04 0.01 0.30 -0.75 4.39 3.91 3i7hB1 THR 97 HB -0.06 0.14 0.08 -0.04 4.32 4.43 3i7hB1 THR 97 HG23 -0.18 0.07 -0.08 -0.04 1.22 0.98 3i7hB1 LEU 98 H -0.14 0.62 -0.07 -0.55 8.37 8.23 3i7hB1 LEU 98 HA -0.09 0.09 0.69 -0.75 4.35 4.30 3i7hB1 LEU 98 HB2 -0.14 0.13 0.12 -0.04 1.64 1.71 3i7hB1 LEU 98 HB3 -0.08 -0.07 0.03 -0.04 1.64 1.47 3i7hB1 LEU 98 HG -0.50 0.18 0.06 -0.04 1.64 1.35 3i7hB1 LEU 98 HD13 -0.10 -0.03 -0.01 -0.04 0.93 0.76 3i7hB1 LEU 98 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.76 3i7hB1 GLY 99 H -0.06 0.05 -0.13 -0.55 8.43 7.75 3i7hB1 GLY 99 HA2 -0.03 0.06 0.21 -0.51 4.01 3.75 3i7hB1 GLY 99 HA3 -0.03 0.22 1.00 -0.51 4.01 4.69 3i7hB1 LEU 100 H -0.04 0.12 0.03 -0.55 8.37 7.94 3i7hB1 LEU 100 HA -0.02 -0.01 0.18 -0.75 4.35 3.75 3i7hB1 LEU 100 HB2 -0.01 0.15 -0.46 -0.04 1.64 1.27 3i7hB1 LEU 100 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 3i7hB1 LEU 100 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 3i7hB1 LEU 100 HD13 -0.02 0.05 0.02 -0.04 0.93 0.95 3i7hB1 LEU 100 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 3i7hB1 SER 101 H -0.03 0.03 -1.32 -0.55 8.46 6.59 3i7hB1 SER 101 HA -0.01 0.10 0.12 -0.75 4.49 3.95 3i7hB1 SER 101 HB2 -0.02 -0.04 -0.04 -0.04 3.95 3.81 3i7hB1 SER 101 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.86