============================================================================= 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 4.775 6.118 -2.436 -99.200 -91.000 TYR 11 0.840 -1.296 -3.154 7.128 -99.200 -91.000 TYR 12 0.840 4.537 -1.705 -0.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A42 GLY 1 HA2 0.01 -0.06 0.19 -0.51 4.01 3.64 1b45A42 GLY 1 HA3 0.01 -0.06 0.25 -0.51 4.01 3.70 1b45A42 ARG 2 H 0.02 0.72 0.33 -0.55 8.46 8.98 1b45A42 ARG 2 HA 0.04 0.11 0.43 -0.75 4.34 4.16 1b45A42 ARG 2 HB2 0.01 -0.06 0.10 -0.04 1.90 1.92 1b45A42 ARG 2 HB3 0.01 0.12 0.01 -0.04 1.80 1.89 1b45A42 ARG 2 HG2 0.01 -0.04 -0.16 -0.04 1.67 1.43 1b45A42 ARG 2 HG3 0.00 -0.03 -0.21 -0.04 1.67 1.40 1b45A42 ARG 2 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.10 1b45A42 ARG 2 HD3 0.00 0.03 -0.08 -0.04 3.22 3.14 1b45A42 CYS 3 H 0.05 0.43 0.32 -0.55 8.50 8.75 1b45A42 CYS 3 HA -0.02 0.12 0.55 -0.75 4.58 4.48 1b45A42 CYS 3 HB2 0.07 0.20 -0.11 -0.04 2.97 3.08 1b45A42 CYS 3 HB3 0.14 0.06 0.08 -0.04 2.97 3.21 1b45A42 CYS 4 H -0.31 0.23 -0.00 -0.55 8.50 7.87 1b45A42 CYS 4 HA 0.20 0.00 0.57 -0.75 4.58 4.61 1b45A42 CYS 4 HB2 -0.04 0.04 -0.15 -0.04 2.97 2.78 1b45A42 CYS 4 HB3 -0.19 0.02 0.10 -0.04 2.97 2.87 1b45A42 HIS 5 H -0.16 0.47 0.12 -0.55 8.41 8.29 1b45A42 HIS 5 HA -0.17 0.27 0.60 -0.75 4.63 4.58 1b45A42 HIS 5 HB2 -0.12 -0.09 0.01 -0.04 3.26 3.03 1b45A42 HIS 5 HB3 -0.12 0.05 0.12 -0.04 3.20 3.21 1b45A42 HIS 5 HD2 -0.02 0.02 -0.04 -0.04 6.97 6.89 1b45A42 HIS 5 HE1 -0.01 0.03 0.00 -0.04 7.75 7.73 1b45A42 PRO 6 HA -0.89 0.27 0.54 -0.51 4.44 3.86 1b45A42 PRO 6 HB2 -0.11 0.05 0.11 -0.04 2.28 2.29 1b45A42 PRO 6 HB3 -0.20 0.08 0.11 -0.04 2.02 1.96 1b45A42 PRO 6 HG2 -0.10 0.03 -0.01 -0.04 2.03 1.92 1b45A42 PRO 6 HG3 -0.07 0.08 0.05 -0.04 2.03 2.05 1b45A42 PRO 6 HD2 -0.07 0.11 0.22 -0.04 3.68 3.90 1b45A42 PRO 6 HD3 -0.20 0.19 0.08 -0.04 3.65 3.68 1b45A42 ALA 7 H -0.10 0.01 -0.56 -0.55 8.40 7.20 1b45A42 ALA 7 HA -0.05 0.13 0.47 -0.75 4.34 4.14 1b45A42 ALA 7 HB3 -0.05 0.02 0.03 -0.04 1.41 1.36 1b45A42 CYS 8 H -0.08 0.21 -0.49 -0.55 8.50 7.60 1b45A42 CYS 8 HA 0.07 0.17 0.62 -0.75 4.58 4.69 1b45A42 CYS 8 HB2 0.11 0.01 -0.12 -0.04 2.97 2.92 1b45A42 CYS 8 HB3 0.16 0.21 0.10 -0.04 2.97 3.40 1b45A42 GLY 9 H -0.01 0.38 -0.69 -0.55 8.43 7.58 1b45A42 GLY 9 HA2 0.05 0.11 0.29 -0.51 4.01 3.95 1b45A42 GLY 9 HA3 0.12 0.01 0.34 -0.51 4.01 3.98 1b45A42 LYS 10 H 0.04 0.20 0.20 -0.55 8.42 8.31 1b45A42 LYS 10 HA 0.23 0.16 0.75 -0.75 4.32 4.70 1b45A42 LYS 10 HB2 -0.23 0.01 0.08 -0.04 1.87 1.69 1b45A42 LYS 10 HB3 -0.12 0.01 0.19 -0.04 1.79 1.83 1b45A42 LYS 10 HG2 0.00 -0.06 -0.17 -0.04 1.46 1.19 1b45A42 LYS 10 HG3 -0.04 0.00 -0.01 -0.04 1.46 1.37 1b45A42 LYS 10 HD2 0.16 0.19 -0.12 -0.04 1.69 1.88 1b45A42 LYS 10 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.60 1b45A42 LYS 10 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1b45A42 LYS 10 HE3 -0.01 0.00 0.05 -0.04 2.99 2.99 1b45A42 TYR 11 H 0.25 0.49 -0.18 -0.55 8.29 8.30 1b45A42 TYR 11 HA 0.05 0.17 0.83 -0.75 4.56 4.85 1b45A42 TYR 11 HB2 0.07 0.14 0.24 -0.04 3.06 3.46 1b45A42 TYR 11 HB3 0.05 -0.00 0.13 -0.04 2.98 3.11 1b45A42 TYR 11 HD2 0.03 0.03 0.03 -0.04 7.15 7.20 1b45A42 TYR 11 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.80 1b45A42 TYR 12 H 0.02 0.53 -0.18 -0.55 8.29 8.10 1b45A42 TYR 12 HA 0.04 0.14 0.48 -0.75 4.56 4.47 1b45A42 TYR 12 HB2 -0.01 -0.14 -0.32 -0.04 3.06 2.55 1b45A42 TYR 12 HB3 0.04 0.10 -0.22 -0.04 2.98 2.86 1b45A42 TYR 12 HD2 0.00 -0.11 -0.41 -0.04 7.15 6.59 1b45A42 TYR 12 HE2 -0.00 0.17 -0.07 -0.04 6.85 6.91 1b45A42 SER 13 H 0.11 0.78 0.29 -0.55 8.46 9.08 1b45A42 SER 13 HA -0.07 0.18 0.43 -0.75 4.49 4.27 1b45A42 SER 13 HB2 0.01 0.03 0.12 -0.04 3.95 4.06 1b45A42 SER 13 HB3 -0.01 0.02 0.17 -0.04 3.93 4.07 1b45A42 CYS 14 H -0.23 0.08 -0.49 -0.55 8.50 7.31 1b45A42 CYS 14 HA -0.05 0.26 0.69 -0.75 4.58 4.72 1b45A42 CYS 14 HB2 0.29 -0.07 -0.05 -0.04 2.97 3.10 1b45A42 CYS 14 HB3 0.08 0.05 0.01 -0.04 2.97 3.07