============================================================================= 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 4.434 6.213 0.537 -99.200 -91.000 TYR 11 0.840 -1.786 -0.594 7.727 -99.200 -91.000 TYR 12 0.840 4.456 -1.558 -1.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A27 GLY 1 HA2 -0.02 -0.06 0.19 -0.51 4.01 3.62 1b45A27 GLY 1 HA3 -0.03 -0.06 0.20 -0.51 4.01 3.61 1b45A27 ARG 2 H -0.04 0.70 0.28 -0.55 8.46 8.85 1b45A27 ARG 2 HA -0.04 0.14 0.38 -0.75 4.34 4.06 1b45A27 ARG 2 HB2 -0.06 -0.03 -0.11 -0.04 1.90 1.66 1b45A27 ARG 2 HB3 -0.09 -0.10 -0.04 -0.04 1.80 1.53 1b45A27 ARG 2 HG2 -0.05 0.07 0.08 -0.04 1.67 1.72 1b45A27 ARG 2 HG3 -0.04 0.01 -0.34 -0.04 1.67 1.26 1b45A27 ARG 2 HD2 -0.05 -0.00 -0.06 -0.04 3.22 3.07 1b45A27 ARG 2 HD3 -0.07 -0.11 0.01 -0.04 3.22 3.01 1b45A27 CYS 3 H -0.09 0.43 0.12 -0.55 8.50 8.42 1b45A27 CYS 3 HA -0.10 0.11 0.54 -0.75 4.58 4.38 1b45A27 CYS 3 HB2 0.04 0.11 -0.01 -0.04 2.97 3.07 1b45A27 CYS 3 HB3 0.13 0.11 0.16 -0.04 2.97 3.33 1b45A27 CYS 4 H -0.14 0.21 -0.05 -0.55 8.50 7.97 1b45A27 CYS 4 HA -0.06 0.21 0.76 -0.75 4.58 4.74 1b45A27 CYS 4 HB2 -0.04 0.02 0.06 -0.04 2.97 2.97 1b45A27 CYS 4 HB3 -0.03 0.02 0.12 -0.04 2.97 3.05 1b45A27 HIS 5 H 0.40 0.62 0.12 -0.55 8.41 9.01 1b45A27 HIS 5 HA 0.13 0.19 0.28 -0.75 4.63 4.48 1b45A27 HIS 5 HB2 0.05 0.03 0.15 -0.04 3.26 3.45 1b45A27 HIS 5 HB3 0.06 0.12 0.11 -0.04 3.20 3.45 1b45A27 HIS 5 HD2 0.03 0.04 -0.01 -0.04 6.97 6.99 1b45A27 HIS 5 HE1 0.05 0.22 -0.06 -0.04 7.75 7.92 1b45A27 PRO 6 HA -0.28 0.10 0.34 -0.51 4.44 4.09 1b45A27 PRO 6 HB2 -0.08 0.05 -0.01 -0.04 2.28 2.19 1b45A27 PRO 6 HB3 -0.15 0.06 0.12 -0.04 2.02 2.00 1b45A27 PRO 6 HG2 -0.03 0.07 0.05 -0.04 2.03 2.08 1b45A27 PRO 6 HG3 -0.06 0.07 0.02 -0.04 2.03 2.01 1b45A27 PRO 6 HD2 0.01 0.13 0.18 -0.04 3.68 3.96 1b45A27 PRO 6 HD3 0.10 0.17 0.14 -0.04 3.65 4.02 1b45A27 ALA 7 H -0.16 0.09 -0.54 -0.55 8.40 7.24 1b45A27 ALA 7 HA -0.07 0.15 0.46 -0.75 4.34 4.12 1b45A27 ALA 7 HB3 -0.39 0.01 0.09 -0.04 1.41 1.08 1b45A27 CYS 8 H 0.05 0.45 -0.59 -0.55 8.50 7.87 1b45A27 CYS 8 HA 0.18 0.15 0.48 -0.75 4.58 4.64 1b45A27 CYS 8 HB2 0.32 -0.03 -0.15 -0.04 2.97 3.06 1b45A27 CYS 8 HB3 0.27 -0.02 -0.36 -0.04 2.97 2.83 1b45A27 GLY 9 H 0.06 0.21 -0.02 -0.55 8.43 8.13 1b45A27 GLY 9 HA2 -0.11 0.07 0.43 -0.51 4.01 3.89 1b45A27 GLY 9 HA3 -0.03 0.16 0.37 -0.51 4.01 4.00 1b45A27 LYS 10 H -0.05 0.63 0.14 -0.55 8.42 8.58 1b45A27 LYS 10 HA -0.10 0.18 0.72 -0.75 4.32 4.37 1b45A27 LYS 10 HB2 -0.33 0.01 0.17 -0.04 1.87 1.68 1b45A27 LYS 10 HB3 -0.16 -0.01 0.07 -0.04 1.79 1.65 1b45A27 LYS 10 HG2 -0.15 0.07 0.12 -0.04 1.46 1.45 1b45A27 LYS 10 HG3 -0.74 0.03 -0.12 -0.04 1.46 0.59 1b45A27 LYS 10 HD2 -0.30 -0.00 0.00 -0.04 1.69 1.34 1b45A27 LYS 10 HD3 -0.13 -0.02 0.02 -0.04 1.68 1.51 1b45A27 LYS 10 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 1b45A27 LYS 10 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1b45A27 TYR 11 H 0.08 -0.00 -0.69 -0.55 8.29 7.12 1b45A27 TYR 11 HA 0.05 0.22 0.57 -0.75 4.56 4.64 1b45A27 TYR 11 HB2 0.06 -0.06 -0.03 -0.04 3.06 2.99 1b45A27 TYR 11 HB3 0.04 0.05 0.08 -0.04 2.98 3.11 1b45A27 TYR 11 HD2 0.03 0.02 -0.02 -0.04 7.15 7.14 1b45A27 TYR 11 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1b45A27 TYR 12 H 0.19 0.23 -0.28 -0.55 8.29 7.88 1b45A27 TYR 12 HA 0.07 0.10 0.61 -0.75 4.56 4.59 1b45A27 TYR 12 HB2 0.04 -0.20 0.02 -0.04 3.06 2.88 1b45A27 TYR 12 HB3 0.02 0.08 0.02 -0.04 2.98 3.06 1b45A27 TYR 12 HD2 0.05 -0.04 -0.04 -0.04 7.15 7.07 1b45A27 TYR 12 HE2 0.04 -0.13 -0.13 -0.04 6.85 6.59 1b45A27 SER 13 H -0.62 0.66 0.34 -0.55 8.46 8.30 1b45A27 SER 13 HA -0.19 0.12 0.34 -0.75 4.49 4.00 1b45A27 SER 13 HB2 -0.05 0.19 -0.05 -0.04 3.95 3.99 1b45A27 SER 13 HB3 -0.11 -0.13 0.14 -0.04 3.93 3.79 1b45A27 CYS 14 H -0.16 0.19 0.08 -0.55 8.50 8.06 1b45A27 CYS 14 HA -0.11 0.06 0.18 -0.75 4.58 3.96 1b45A27 CYS 14 HB2 -0.26 0.16 0.31 -0.04 2.97 3.14 1b45A27 CYS 14 HB3 -0.10 0.01 0.12 -0.04 2.97 2.96