============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a0nA12 PRO 91 HA 0.00 -0.10 0.17 -0.51 4.44 4.01 1a0nA12 PRO 91 HB2 0.00 0.08 -0.06 -0.04 2.28 2.25 1a0nA12 PRO 91 HB3 0.00 -0.07 0.06 -0.04 2.02 1.97 1a0nA12 PRO 91 HG2 0.00 0.01 0.00 -0.04 2.03 2.00 1a0nA12 PRO 91 HG3 0.00 -0.05 0.03 -0.04 2.03 1.96 1a0nA12 PRO 91 HD2 0.00 -0.01 0.05 -0.04 3.68 3.69 1a0nA12 PRO 91 HD3 0.00 -0.05 0.04 -0.04 3.65 3.61 1a0nA12 PRO 92 HA 0.00 0.06 0.33 -0.51 4.44 4.32 1a0nA12 PRO 92 HB2 0.00 0.05 0.04 -0.04 2.28 2.33 1a0nA12 PRO 92 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1a0nA12 PRO 92 HG2 0.00 0.04 0.00 -0.04 2.03 2.03 1a0nA12 PRO 92 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1a0nA12 PRO 92 HD2 0.00 0.11 0.11 -0.04 3.68 3.86 1a0nA12 PRO 92 HD3 0.00 0.10 0.14 -0.04 3.65 3.85 1a0nA12 ARG 93 H 0.00 0.10 0.11 -0.55 8.46 8.12 1a0nA12 ARG 93 HA 0.00 0.29 0.92 -0.75 4.34 4.79 1a0nA12 ARG 93 HB2 0.00 -0.08 0.09 -0.04 1.90 1.87 1a0nA12 ARG 93 HB3 0.00 0.06 -0.06 -0.04 1.80 1.76 1a0nA12 ARG 93 HG2 0.00 0.20 -0.27 -0.04 1.67 1.56 1a0nA12 ARG 93 HG3 0.00 -0.07 -0.08 -0.04 1.67 1.48 1a0nA12 ARG 93 HD2 0.00 0.04 -0.02 -0.04 3.22 3.19 1a0nA12 ARG 93 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.13 1a0nA12 PRO 94 HA 0.00 -0.03 0.40 -0.51 4.44 4.30 1a0nA12 PRO 94 HB2 0.00 0.10 0.11 -0.04 2.28 2.45 1a0nA12 PRO 94 HB3 0.00 -0.01 0.09 -0.04 2.02 2.05 1a0nA12 PRO 94 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 1a0nA12 PRO 94 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 1a0nA12 PRO 94 HD2 0.00 0.08 0.18 -0.04 3.68 3.89 1a0nA12 PRO 94 HD3 0.00 0.27 0.11 -0.04 3.65 3.98 1a0nA12 LEU 95 H 0.00 0.03 0.28 -0.55 8.37 8.14 1a0nA12 LEU 95 HA 0.00 -0.01 0.33 -0.75 4.35 3.92 1a0nA12 LEU 95 HB2 0.00 -0.00 0.05 -0.04 1.64 1.65 1a0nA12 LEU 95 HB3 0.00 -0.05 0.16 -0.04 1.64 1.72 1a0nA12 LEU 95 HG 0.00 -0.12 0.15 -0.04 1.64 1.63 1a0nA12 LEU 95 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.73 1a0nA12 LEU 95 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1a0nA12 PRO 96 HA 0.00 0.11 0.35 -0.51 4.44 4.39 1a0nA12 PRO 96 HB2 0.00 -0.00 0.10 -0.04 2.28 2.33 1a0nA12 PRO 96 HB3 0.00 0.03 0.15 -0.04 2.02 2.16 1a0nA12 PRO 96 HG2 0.00 0.01 0.02 -0.04 2.03 2.01 1a0nA12 PRO 96 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1a0nA12 PRO 96 HD2 0.00 0.06 0.15 -0.04 3.68 3.85 1a0nA12 PRO 96 HD3 0.00 0.14 0.17 -0.04 3.65 3.92 1a0nA12 VAL 97 H 0.00 0.16 0.13 -0.55 8.24 7.97 1a0nA12 VAL 97 HA 0.00 0.15 0.84 -0.75 4.13 4.37 1a0nA12 VAL 97 HB 0.00 0.07 0.01 -0.04 2.12 2.16 1a0nA12 VAL 97 HG13 0.00 -0.00 -0.20 -0.04 0.97 0.73 1a0nA12 VAL 97 HG23 0.00 -0.02 0.05 -0.04 0.95 0.94 1a0nA12 ALA 98 H 0.00 0.14 0.12 -0.55 8.40 8.11 1a0nA12 ALA 98 HA 0.00 0.12 0.75 -0.75 4.34 4.45 1a0nA12 ALA 98 HB3 0.00 -0.01 0.02 -0.04 1.41 1.39 1a0nA12 PRO 99 HA 0.00 0.11 0.30 -0.51 4.44 4.34 1a0nA12 PRO 99 HB2 0.00 -0.17 0.06 -0.04 2.28 2.13 1a0nA12 PRO 99 HB3 0.00 0.09 0.11 -0.04 2.02 2.18 1a0nA12 PRO 99 HG2 0.00 -0.02 -0.02 -0.04 2.03 1.95 1a0nA12 PRO 99 HG3 0.00 0.08 0.05 -0.04 2.03 2.12 1a0nA12 PRO 99 HD2 0.00 0.09 0.12 -0.04 3.68 3.85 1a0nA12 PRO 99 HD3 0.00 0.20 0.21 -0.04 3.65 4.01 1a0nA12 GLY 100 H 0.00 0.01 0.06 -0.55 8.43 7.95 1a0nA12 GLY 100 HA2 0.00 0.27 0.88 -0.51 4.01 4.65 1a0nA12 GLY 100 HA3 0.00 0.02 0.30 -0.51 4.01 3.82 1a0nA12 SER 101 H 0.00 0.08 -0.01 -0.55 8.46 7.98 1a0nA12 SER 101 HA 0.00 -0.02 0.34 -0.75 4.49 4.06 1a0nA12 SER 101 HB2 0.00 -0.03 -0.01 -0.04 3.95 3.87 1a0nA12 SER 101 HB3 0.00 0.27 0.24 -0.04 3.93 4.39 1a0nA12 SER 102 H 0.00 0.14 0.10 -0.55 8.46 8.15 1a0nA12 SER 102 HA 0.00 -0.02 0.38 -0.75 4.49 4.09 1a0nA12 SER 102 HB2 0.00 0.09 0.35 -0.04 3.95 4.35 1a0nA12 SER 102 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 1a0nA12 LYS 103 H 0.00 0.07 -0.07 -0.55 8.42 7.86 1a0nA12 LYS 103 HA 0.00 0.30 0.84 -0.75 4.32 4.70 1a0nA12 LYS 103 HB2 0.00 -0.20 -0.05 -0.04 1.87 1.58 1a0nA12 LYS 103 HB3 0.00 0.06 0.16 -0.04 1.79 1.97 1a0nA12 LYS 103 HG2 0.00 0.12 -0.02 -0.04 1.46 1.52 1a0nA12 LYS 103 HG3 0.00 -0.07 0.03 -0.04 1.46 1.38 1a0nA12 LYS 103 HD2 0.00 0.00 0.12 -0.04 1.69 1.77 1a0nA12 LYS 103 HD3 0.00 0.07 0.06 -0.04 1.68 1.77 1a0nA12 LYS 103 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1a0nA12 LYS 103 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 1a0nA12 THR 104 H 0.00 0.04 -0.31 -0.55 8.28 7.46 1a0nA12 THR 104 HA 0.00 0.24 0.58 -0.75 4.39 4.46 1a0nA12 THR 104 HB 0.00 0.06 0.05 -0.04 4.32 4.39 1a0nA12 THR 104 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13