============================================================================= 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. HIS 5 0.900 4.116 5.900 -0.030 -99.200 -91.000 TYR 11 0.840 0.418 -3.325 7.726 -99.200 -91.000 TYR 12 0.840 4.616 -1.591 -0.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A26 GLY 1 HA2 -0.00 -0.06 0.13 -0.51 4.01 3.57 1b45A26 GLY 1 HA3 -0.00 -0.05 0.23 -0.51 4.01 3.68 1b45A26 ARG 2 H -0.00 0.67 0.30 -0.55 8.46 8.88 1b45A26 ARG 2 HA 0.01 0.10 0.31 -0.75 4.34 4.01 1b45A26 ARG 2 HB2 0.01 -0.08 0.17 -0.04 1.90 1.95 1b45A26 ARG 2 HB3 0.00 0.17 0.06 -0.04 1.80 1.99 1b45A26 ARG 2 HG2 -0.01 -0.01 -0.27 -0.04 1.67 1.33 1b45A26 ARG 2 HG3 -0.01 -0.09 -0.42 -0.04 1.67 1.11 1b45A26 ARG 2 HD2 0.00 -0.01 -0.13 -0.04 3.22 3.04 1b45A26 ARG 2 HD3 -0.00 0.05 -0.09 -0.04 3.22 3.13 1b45A26 CYS 3 H 0.04 0.49 0.34 -0.55 8.50 8.81 1b45A26 CYS 3 HA -0.08 0.15 0.52 -0.75 4.58 4.41 1b45A26 CYS 3 HB2 0.05 0.12 0.08 -0.04 2.97 3.19 1b45A26 CYS 3 HB3 0.14 0.07 0.25 -0.04 2.97 3.39 1b45A26 CYS 4 H -0.22 0.23 0.00 -0.55 8.50 7.96 1b45A26 CYS 4 HA 0.27 -0.02 0.61 -0.75 4.58 4.69 1b45A26 CYS 4 HB2 0.02 0.04 -0.21 -0.04 2.97 2.78 1b45A26 CYS 4 HB3 -0.01 0.03 0.06 -0.04 2.97 3.01 1b45A26 HIS 5 H 0.06 0.53 0.18 -0.55 8.41 8.63 1b45A26 HIS 5 HA -0.09 0.22 0.23 -0.75 4.63 4.23 1b45A26 HIS 5 HB2 -0.09 0.04 0.15 -0.04 3.26 3.32 1b45A26 HIS 5 HB3 -0.03 0.19 0.19 -0.04 3.20 3.52 1b45A26 HIS 5 HD2 -0.01 0.08 -0.02 -0.04 6.97 6.97 1b45A26 HIS 5 HE1 -0.01 0.09 -0.06 -0.04 7.75 7.73 1b45A26 PRO 6 HA -1.19 0.19 0.32 -0.51 4.44 3.25 1b45A26 PRO 6 HB2 -0.21 0.05 0.15 -0.04 2.28 2.24 1b45A26 PRO 6 HB3 -0.42 0.09 0.09 -0.04 2.02 1.74 1b45A26 PRO 6 HG2 -0.16 0.04 0.00 -0.04 2.03 1.87 1b45A26 PRO 6 HG3 -0.11 0.09 0.05 -0.04 2.03 2.02 1b45A26 PRO 6 HD2 -0.10 0.12 0.20 -0.04 3.68 3.86 1b45A26 PRO 6 HD3 -0.18 0.19 0.10 -0.04 3.65 3.72 1b45A26 ALA 7 H -0.21 0.07 -0.67 -0.55 8.40 7.04 1b45A26 ALA 7 HA -0.14 0.15 0.52 -0.75 4.34 4.12 1b45A26 ALA 7 HB3 -0.41 0.02 0.04 -0.04 1.41 1.01 1b45A26 CYS 8 H 0.01 0.19 -0.35 -0.55 8.50 7.79 1b45A26 CYS 8 HA 0.11 0.18 0.67 -0.75 4.58 4.78 1b45A26 CYS 8 HB2 0.18 -0.02 -0.18 -0.04 2.97 2.91 1b45A26 CYS 8 HB3 0.21 0.17 0.05 -0.04 2.97 3.36 1b45A26 GLY 9 H -0.05 0.43 -0.58 -0.55 8.43 7.68 1b45A26 GLY 9 HA2 -0.01 0.12 0.31 -0.51 4.01 3.93 1b45A26 GLY 9 HA3 0.06 0.03 0.32 -0.51 4.01 3.90 1b45A26 LYS 10 H -0.25 0.22 0.23 -0.55 8.42 8.07 1b45A26 LYS 10 HA 0.09 0.18 0.81 -0.75 4.32 4.64 1b45A26 LYS 10 HB2 -0.22 0.02 0.18 -0.04 1.87 1.81 1b45A26 LYS 10 HB3 -0.13 0.00 0.02 -0.04 1.79 1.64 1b45A26 LYS 10 HG2 -0.44 -0.04 0.06 -0.04 1.46 0.99 1b45A26 LYS 10 HG3 -1.34 0.05 -0.11 -0.04 1.46 0.01 1b45A26 LYS 10 HD2 -0.14 -0.01 0.01 -0.04 1.69 1.51 1b45A26 LYS 10 HD3 -0.18 0.00 -0.00 -0.04 1.68 1.45 1b45A26 LYS 10 HE2 -0.15 0.01 0.03 -0.04 2.99 2.83 1b45A26 LYS 10 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.87 1b45A26 TYR 11 H 0.08 0.41 -0.29 -0.55 8.29 7.94 1b45A26 TYR 11 HA 0.06 0.18 0.76 -0.75 4.56 4.81 1b45A26 TYR 11 HB2 0.07 0.13 0.23 -0.04 3.06 3.46 1b45A26 TYR 11 HB3 0.05 -0.02 0.15 -0.04 2.98 3.12 1b45A26 TYR 11 HD2 0.04 0.10 0.04 -0.04 7.15 7.28 1b45A26 TYR 11 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 1b45A26 TYR 12 H 0.09 0.56 -0.28 -0.55 8.29 8.10 1b45A26 TYR 12 HA 0.04 0.15 0.60 -0.75 4.56 4.59 1b45A26 TYR 12 HB2 0.02 -0.13 -0.35 -0.04 3.06 2.56 1b45A26 TYR 12 HB3 0.07 0.05 -0.23 -0.04 2.98 2.83 1b45A26 TYR 12 HD2 0.01 -0.11 -0.37 -0.04 7.15 6.65 1b45A26 TYR 12 HE2 -0.00 0.15 -0.08 -0.04 6.85 6.88 1b45A26 SER 13 H 0.05 0.73 0.29 -0.55 8.46 8.98 1b45A26 SER 13 HA -0.12 0.18 0.39 -0.75 4.49 4.19 1b45A26 SER 13 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 1b45A26 SER 13 HB3 -0.03 0.03 0.15 -0.04 3.93 4.03 1b45A26 CYS 14 H -0.40 0.05 -0.44 -0.55 8.50 7.16 1b45A26 CYS 14 HA -0.10 0.26 0.62 -0.75 4.58 4.60 1b45A26 CYS 14 HB2 0.23 -0.08 -0.05 -0.04 2.97 3.03 1b45A26 CYS 14 HB3 0.07 0.05 -0.00 -0.04 2.97 3.05