============================================================================= 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 4.379 5.672 0.243 -99.200 -91.000 TYR 11 0.840 2.361 -6.977 6.312 -99.200 -91.000 TYR 12 0.840 4.253 -1.968 -0.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A22 GLY 1 HA2 -0.01 -0.05 0.15 -0.51 4.01 3.59 1b45A22 GLY 1 HA3 -0.01 -0.04 0.20 -0.51 4.01 3.65 1b45A22 ARG 2 H -0.02 0.61 0.31 -0.55 8.46 8.80 1b45A22 ARG 2 HA 0.00 0.09 0.52 -0.75 4.34 4.20 1b45A22 ARG 2 HB2 -0.03 -0.09 -0.08 -0.04 1.90 1.66 1b45A22 ARG 2 HB3 -0.02 0.13 0.08 -0.04 1.80 1.95 1b45A22 ARG 2 HG2 0.01 -0.00 0.14 -0.04 1.67 1.78 1b45A22 ARG 2 HG3 -0.00 0.05 -0.23 -0.04 1.67 1.45 1b45A22 ARG 2 HD2 -0.01 -0.07 -0.04 -0.04 3.22 3.06 1b45A22 ARG 2 HD3 -0.00 0.11 0.07 -0.04 3.22 3.35 1b45A22 CYS 3 H -0.01 0.62 0.30 -0.55 8.50 8.86 1b45A22 CYS 3 HA -0.17 0.13 0.50 -0.75 4.58 4.29 1b45A22 CYS 3 HB2 -0.01 0.08 -0.01 -0.04 2.97 2.98 1b45A22 CYS 3 HB3 0.04 -0.07 0.08 -0.04 2.97 2.97 1b45A22 CYS 4 H -0.41 0.23 -0.12 -0.55 8.50 7.65 1b45A22 CYS 4 HA -0.55 -0.00 0.22 -0.75 4.58 3.49 1b45A22 CYS 4 HB2 -0.09 0.18 -0.26 -0.04 2.97 2.77 1b45A22 CYS 4 HB3 -0.17 0.03 0.06 -0.04 2.97 2.85 1b45A22 HIS 5 H -0.40 0.69 0.27 -0.55 8.41 8.43 1b45A22 HIS 5 HA -0.30 0.15 0.16 -0.75 4.63 3.88 1b45A22 HIS 5 HB2 -0.09 0.03 0.17 -0.04 3.26 3.34 1b45A22 HIS 5 HB3 -0.12 0.19 0.28 -0.04 3.20 3.52 1b45A22 HIS 5 HD2 -0.05 0.07 -0.02 -0.04 6.97 6.93 1b45A22 HIS 5 HE1 -0.01 0.12 -0.18 -0.04 7.75 7.64 1b45A22 PRO 6 HA 0.24 0.21 0.41 -0.51 4.44 4.79 1b45A22 PRO 6 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 1b45A22 PRO 6 HB3 0.07 0.06 0.10 -0.04 2.02 2.21 1b45A22 PRO 6 HG2 0.01 0.07 0.06 -0.04 2.03 2.13 1b45A22 PRO 6 HG3 0.06 0.05 0.04 -0.04 2.03 2.14 1b45A22 PRO 6 HD2 -0.02 0.13 0.20 -0.04 3.68 3.96 1b45A22 PRO 6 HD3 -0.04 0.14 0.14 -0.04 3.65 3.85 1b45A22 ALA 7 H -0.08 0.03 -0.47 -0.55 8.40 7.33 1b45A22 ALA 7 HA -0.02 0.15 0.50 -0.75 4.34 4.22 1b45A22 ALA 7 HB3 -0.38 0.00 0.02 -0.04 1.41 1.01 1b45A22 CYS 8 H 0.30 0.28 -0.26 -0.55 8.50 8.27 1b45A22 CYS 8 HA 0.17 0.07 0.61 -0.75 4.58 4.68 1b45A22 CYS 8 HB2 0.32 0.11 0.07 -0.04 2.97 3.43 1b45A22 CYS 8 HB3 0.17 0.01 0.03 -0.04 2.97 3.13 1b45A22 GLY 9 H 0.23 0.69 0.13 -0.55 8.43 8.94 1b45A22 GLY 9 HA2 0.09 0.07 0.27 -0.51 4.01 3.93 1b45A22 GLY 9 HA3 0.13 0.09 0.37 -0.51 4.01 4.08 1b45A22 LYS 10 H -0.05 0.18 0.02 -0.55 8.42 8.02 1b45A22 LYS 10 HA -0.18 0.15 0.77 -0.75 4.32 4.31 1b45A22 LYS 10 HB2 -0.10 0.01 0.02 -0.04 1.87 1.77 1b45A22 LYS 10 HB3 -0.32 0.01 0.16 -0.04 1.79 1.59 1b45A22 LYS 10 HG2 -0.16 -0.00 0.06 -0.04 1.46 1.31 1b45A22 LYS 10 HG3 -0.33 -0.00 0.10 -0.04 1.46 1.18 1b45A22 LYS 10 HD2 0.00 0.01 0.03 -0.04 1.69 1.70 1b45A22 LYS 10 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 1b45A22 LYS 10 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 1b45A22 LYS 10 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1b45A22 TYR 11 H -0.07 0.76 -0.37 -0.55 8.29 8.06 1b45A22 TYR 11 HA -0.29 0.09 0.39 -0.75 4.56 3.99 1b45A22 TYR 11 HB2 -0.04 -0.03 0.01 -0.04 3.06 2.96 1b45A22 TYR 11 HB3 -0.06 0.03 0.03 -0.04 2.98 2.95 1b45A22 TYR 11 HD2 -0.06 -0.04 -0.00 -0.04 7.15 7.01 1b45A22 TYR 11 HE2 -0.04 -0.02 0.01 -0.04 6.85 6.76 1b45A22 TYR 12 H -0.09 0.69 0.26 -0.55 8.29 8.60 1b45A22 TYR 12 HA 0.05 0.11 0.27 -0.75 4.56 4.23 1b45A22 TYR 12 HB2 -0.00 0.10 -0.14 -0.04 3.06 2.98 1b45A22 TYR 12 HB3 0.04 0.11 0.03 -0.04 2.98 3.12 1b45A22 TYR 12 HD2 0.02 0.07 -0.29 -0.04 7.15 6.91 1b45A22 TYR 12 HE2 0.00 0.04 -0.12 -0.04 6.85 6.73 1b45A22 SER 13 H 0.19 0.75 0.24 -0.55 8.46 9.09 1b45A22 SER 13 HA 0.12 0.12 0.91 -0.75 4.49 4.88 1b45A22 SER 13 HB2 0.05 -0.02 0.29 -0.04 3.95 4.22 1b45A22 SER 13 HB3 0.05 0.04 0.10 -0.04 3.93 4.07 1b45A22 CYS 14 H 0.20 0.18 -0.05 -0.55 8.50 8.28 1b45A22 CYS 14 HA 0.02 0.22 0.65 -0.75 4.58 4.72 1b45A22 CYS 14 HB2 0.14 -0.01 0.05 -0.04 2.97 3.11 1b45A22 CYS 14 HB3 0.05 0.03 0.05 -0.04 2.97 3.06