============================================================================= 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 ============================================================================= 1a0nA17 PRO 91 HA 0.00 -0.03 0.14 -0.51 4.44 4.04 1a0nA17 PRO 91 HB2 0.00 0.00 -0.05 -0.04 2.28 2.19 1a0nA17 PRO 91 HB3 0.00 -0.03 0.01 -0.04 2.02 1.96 1a0nA17 PRO 91 HG2 0.00 -0.01 0.04 -0.04 2.03 2.02 1a0nA17 PRO 91 HG3 0.00 -0.02 0.02 -0.04 2.03 1.99 1a0nA17 PRO 91 HD2 0.00 -0.01 0.04 -0.04 3.68 3.67 1a0nA17 PRO 91 HD3 0.00 -0.00 0.02 -0.04 3.65 3.63 1a0nA17 PRO 92 HA 0.00 0.05 0.37 -0.51 4.44 4.35 1a0nA17 PRO 92 HB2 0.00 0.04 -0.05 -0.04 2.28 2.23 1a0nA17 PRO 92 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 1a0nA17 PRO 92 HG2 0.00 0.05 0.05 -0.04 2.03 2.08 1a0nA17 PRO 92 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 1a0nA17 PRO 92 HD2 0.00 0.23 0.14 -0.04 3.68 4.00 1a0nA17 PRO 92 HD3 0.00 0.07 0.13 -0.04 3.65 3.82 1a0nA17 ARG 93 H 0.00 0.14 -0.59 -0.55 8.46 7.45 1a0nA17 ARG 93 HA 0.00 0.13 0.66 -0.75 4.34 4.38 1a0nA17 ARG 93 HB2 0.00 -0.01 -0.06 -0.04 1.90 1.80 1a0nA17 ARG 93 HB3 0.00 0.04 -0.13 -0.04 1.80 1.67 1a0nA17 ARG 93 HG2 0.00 -0.11 -0.10 -0.04 1.67 1.42 1a0nA17 ARG 93 HG3 0.00 0.07 0.07 -0.04 1.67 1.77 1a0nA17 ARG 93 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 1a0nA17 ARG 93 HD3 0.00 0.00 -0.08 -0.04 3.22 3.11 1a0nA17 PRO 94 HA 0.00 0.07 0.35 -0.51 4.44 4.34 1a0nA17 PRO 94 HB2 0.00 -0.04 0.03 -0.04 2.28 2.23 1a0nA17 PRO 94 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 1a0nA17 PRO 94 HG2 0.00 -0.02 0.07 -0.04 2.03 2.04 1a0nA17 PRO 94 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 1a0nA17 PRO 94 HD2 0.00 0.09 0.11 -0.04 3.68 3.83 1a0nA17 PRO 94 HD3 0.00 0.31 -0.14 -0.04 3.65 3.78 1a0nA17 LEU 95 H 0.00 0.03 -0.05 -0.55 8.37 7.80 1a0nA17 LEU 95 HA 0.00 -0.01 0.34 -0.75 4.35 3.92 1a0nA17 LEU 95 HB2 0.00 0.30 -0.38 -0.04 1.64 1.52 1a0nA17 LEU 95 HB3 0.00 0.00 -0.09 -0.04 1.64 1.52 1a0nA17 LEU 95 HG 0.00 -0.09 -0.22 -0.04 1.64 1.29 1a0nA17 LEU 95 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 1a0nA17 LEU 95 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1a0nA17 PRO 96 HA 0.00 -0.01 0.37 -0.51 4.44 4.29 1a0nA17 PRO 96 HB2 0.00 0.10 0.01 -0.04 2.28 2.36 1a0nA17 PRO 96 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 1a0nA17 PRO 96 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 1a0nA17 PRO 96 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 1a0nA17 PRO 96 HD2 0.00 0.10 0.16 -0.04 3.68 3.90 1a0nA17 PRO 96 HD3 0.00 0.05 0.15 -0.04 3.65 3.80 1a0nA17 VAL 97 H 0.00 0.04 0.21 -0.55 8.24 7.94 1a0nA17 VAL 97 HA 0.00 0.04 0.38 -0.75 4.13 3.80 1a0nA17 VAL 97 HB 0.00 -0.06 0.05 -0.04 2.12 2.07 1a0nA17 VAL 97 HG13 0.00 0.03 0.07 -0.04 0.97 1.04 1a0nA17 VAL 97 HG23 0.00 0.03 0.12 -0.04 0.95 1.06 1a0nA17 ALA 98 H 0.00 0.09 0.19 -0.55 8.40 8.14 1a0nA17 ALA 98 HA 0.00 0.22 0.88 -0.75 4.34 4.69 1a0nA17 ALA 98 HB3 0.00 0.01 -0.00 -0.04 1.41 1.37 1a0nA17 PRO 99 HA 0.00 0.04 0.35 -0.51 4.44 4.32 1a0nA17 PRO 99 HB2 0.00 0.01 0.22 -0.04 2.28 2.46 1a0nA17 PRO 99 HB3 0.00 0.02 0.11 -0.04 2.02 2.10 1a0nA17 PRO 99 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 1a0nA17 PRO 99 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1a0nA17 PRO 99 HD2 0.00 0.10 0.16 -0.04 3.68 3.90 1a0nA17 PRO 99 HD3 0.00 0.20 0.20 -0.04 3.65 4.00 1a0nA17 GLY 100 H 0.00 0.39 0.35 -0.55 8.43 8.62 1a0nA17 GLY 100 HA2 0.00 0.05 0.64 -0.51 4.01 4.19 1a0nA17 GLY 100 HA3 0.00 0.01 0.21 -0.51 4.01 3.72 1a0nA17 SER 101 H 0.00 0.16 0.12 -0.55 8.46 8.19 1a0nA17 SER 101 HA 0.00 0.17 0.93 -0.75 4.49 4.84 1a0nA17 SER 101 HB2 0.00 0.02 -0.01 -0.04 3.95 3.92 1a0nA17 SER 101 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 1a0nA17 SER 102 H 0.00 0.31 0.23 -0.55 8.46 8.45 1a0nA17 SER 102 HA 0.00 0.10 0.44 -0.75 4.49 4.27 1a0nA17 SER 102 HB2 0.00 -0.10 -0.02 -0.04 3.95 3.79 1a0nA17 SER 102 HB3 0.00 0.12 0.05 -0.04 3.93 4.06 1a0nA17 LYS 103 H 0.00 0.22 0.04 -0.55 8.42 8.12 1a0nA17 LYS 103 HA 0.00 0.08 0.63 -0.75 4.32 4.28 1a0nA17 LYS 103 HB2 0.00 -0.05 -0.20 -0.04 1.87 1.58 1a0nA17 LYS 103 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 1a0nA17 LYS 103 HG2 0.00 -0.03 0.13 -0.04 1.46 1.51 1a0nA17 LYS 103 HG3 0.00 0.11 0.06 -0.04 1.46 1.59 1a0nA17 LYS 103 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1a0nA17 LYS 103 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1a0nA17 LYS 103 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1a0nA17 LYS 103 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1a0nA17 THR 104 H 0.00 0.17 0.01 -0.55 8.28 7.91 1a0nA17 THR 104 HA 0.00 0.06 0.20 -0.75 4.39 3.90 1a0nA17 THR 104 HB 0.00 0.28 0.12 -0.04 4.32 4.68 1a0nA17 THR 104 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23