============================================================================= 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 3.482 6.097 0.773 -99.200 -91.000 TYR 11 0.840 -1.220 -1.403 7.435 -99.200 -91.000 TYR 12 0.840 4.679 -1.040 -1.971 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A39 GLY 1 HA2 -0.02 -0.06 0.22 -0.51 4.01 3.63 1b45A39 GLY 1 HA3 -0.02 -0.05 0.12 -0.51 4.01 3.55 1b45A39 ARG 2 H -0.05 0.58 0.27 -0.55 8.46 8.70 1b45A39 ARG 2 HA -0.05 0.14 0.50 -0.75 4.34 4.17 1b45A39 ARG 2 HB2 -0.08 -0.05 -0.16 -0.04 1.90 1.57 1b45A39 ARG 2 HB3 -0.11 -0.10 -0.10 -0.04 1.80 1.45 1b45A39 ARG 2 HG2 -0.04 0.09 0.03 -0.04 1.67 1.72 1b45A39 ARG 2 HG3 -0.04 0.03 -0.40 -0.04 1.67 1.23 1b45A39 ARG 2 HD2 -0.05 0.12 -0.24 -0.04 3.22 3.01 1b45A39 ARG 2 HD3 -0.03 0.00 -0.06 -0.04 3.22 3.10 1b45A39 CYS 3 H -0.13 0.28 0.19 -0.55 8.50 8.29 1b45A39 CYS 3 HA -0.22 0.15 0.86 -0.75 4.58 4.61 1b45A39 CYS 3 HB2 -0.10 0.04 0.01 -0.04 2.97 2.88 1b45A39 CYS 3 HB3 -0.11 0.23 0.13 -0.04 2.97 3.18 1b45A39 CYS 4 H -0.39 0.25 -0.07 -0.55 8.50 7.73 1b45A39 CYS 4 HA -1.03 0.08 0.80 -0.75 4.58 3.67 1b45A39 CYS 4 HB2 -0.17 0.04 0.09 -0.04 2.97 2.90 1b45A39 CYS 4 HB3 -0.29 0.05 0.06 -0.04 2.97 2.74 1b45A39 HIS 5 H -0.21 0.66 0.23 -0.55 8.41 8.56 1b45A39 HIS 5 HA 0.13 0.18 0.30 -0.75 4.63 4.48 1b45A39 HIS 5 HB2 0.05 0.03 0.14 -0.04 3.26 3.44 1b45A39 HIS 5 HB3 0.03 0.18 0.19 -0.04 3.20 3.54 1b45A39 HIS 5 HD2 -0.01 0.11 -0.12 -0.04 6.97 6.91 1b45A39 HIS 5 HE1 0.02 0.08 -0.13 -0.04 7.75 7.67 1b45A39 PRO 6 HA 0.19 0.12 0.12 -0.51 4.44 4.37 1b45A39 PRO 6 HB2 0.05 0.06 0.08 -0.04 2.28 2.43 1b45A39 PRO 6 HB3 0.05 0.07 0.10 -0.04 2.02 2.19 1b45A39 PRO 6 HG2 0.09 0.05 0.04 -0.04 2.03 2.17 1b45A39 PRO 6 HG3 0.07 0.09 0.07 -0.04 2.03 2.22 1b45A39 PRO 6 HD2 0.18 0.13 0.21 -0.04 3.68 4.16 1b45A39 PRO 6 HD3 0.18 0.18 0.16 -0.04 3.65 4.14 1b45A39 ALA 7 H 0.35 0.08 -0.55 -0.55 8.40 7.73 1b45A39 ALA 7 HA 0.12 0.16 0.54 -0.75 4.34 4.41 1b45A39 ALA 7 HB3 0.16 0.02 0.01 -0.04 1.41 1.56 1b45A39 CYS 8 H 0.20 0.33 -0.23 -0.55 8.50 8.25 1b45A39 CYS 8 HA 0.11 0.12 0.34 -0.75 4.58 4.39 1b45A39 CYS 8 HB2 0.15 0.05 -0.15 -0.04 2.97 2.97 1b45A39 CYS 8 HB3 0.05 0.02 -0.41 -0.04 2.97 2.58 1b45A39 GLY 9 H 0.15 0.19 -0.32 -0.55 8.43 7.90 1b45A39 GLY 9 HA2 0.05 0.10 0.30 -0.51 4.01 3.96 1b45A39 GLY 9 HA3 0.08 0.07 0.29 -0.51 4.01 3.94 1b45A39 LYS 10 H -0.02 0.24 0.27 -0.55 8.42 8.35 1b45A39 LYS 10 HA -0.05 0.17 0.56 -0.75 4.32 4.25 1b45A39 LYS 10 HB2 -0.21 0.03 0.16 -0.04 1.87 1.82 1b45A39 LYS 10 HB3 -0.11 -0.01 0.10 -0.04 1.79 1.72 1b45A39 LYS 10 HG2 -0.19 -0.02 0.11 -0.04 1.46 1.31 1b45A39 LYS 10 HG3 -0.84 0.05 -0.13 -0.04 1.46 0.49 1b45A39 LYS 10 HD2 -0.24 0.01 0.01 -0.04 1.69 1.43 1b45A39 LYS 10 HD3 -0.12 -0.01 0.03 -0.04 1.68 1.53 1b45A39 LYS 10 HE2 -0.31 0.01 -0.02 -0.04 2.99 2.64 1b45A39 LYS 10 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.87 1b45A39 TYR 11 H 0.09 0.37 -0.43 -0.55 8.29 7.76 1b45A39 TYR 11 HA 0.01 0.19 0.67 -0.75 4.56 4.67 1b45A39 TYR 11 HB2 -0.00 0.13 0.07 -0.04 3.06 3.22 1b45A39 TYR 11 HB3 -0.02 -0.06 0.14 -0.04 2.98 3.00 1b45A39 TYR 11 HD2 0.01 0.07 0.05 -0.04 7.15 7.23 1b45A39 TYR 11 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1b45A39 TYR 12 H 0.16 0.23 -0.64 -0.55 8.29 7.49 1b45A39 TYR 12 HA -0.03 0.09 0.46 -0.75 4.56 4.33 1b45A39 TYR 12 HB2 -0.01 0.01 0.01 -0.04 3.06 3.03 1b45A39 TYR 12 HB3 -0.01 0.06 0.11 -0.04 2.98 3.10 1b45A39 TYR 12 HD2 -0.02 -0.00 -0.12 -0.04 7.15 6.97 1b45A39 TYR 12 HE2 0.00 0.04 -0.22 -0.04 6.85 6.63 1b45A39 SER 13 H -0.27 0.71 0.46 -0.55 8.46 8.82 1b45A39 SER 13 HA 0.01 0.20 0.36 -0.75 4.49 4.30 1b45A39 SER 13 HB2 -0.04 -0.00 0.14 -0.04 3.95 4.00 1b45A39 SER 13 HB3 0.01 0.05 0.03 -0.04 3.93 3.97 1b45A39 CYS 14 H -0.33 0.14 -0.15 -0.55 8.50 7.60 1b45A39 CYS 14 HA -0.04 0.20 0.54 -0.75 4.58 4.53 1b45A39 CYS 14 HB2 -0.23 -0.04 0.03 -0.04 2.97 2.68 1b45A39 CYS 14 HB3 0.01 0.03 0.02 -0.04 2.97 2.99