============================================================================= 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 5.188 5.890 -0.026 -99.200 -91.000 TYR 11 0.840 -1.022 -5.594 6.388 -99.200 -91.000 TYR 12 0.840 4.129 -1.888 0.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A43 GLY 1 HA2 0.00 -0.04 0.14 -0.51 4.01 3.61 1b45A43 GLY 1 HA3 0.01 -0.07 0.20 -0.51 4.01 3.64 1b45A43 ARG 2 H 0.01 0.24 0.14 -0.55 8.46 8.29 1b45A43 ARG 2 HA 0.03 0.18 0.93 -0.75 4.34 4.71 1b45A43 ARG 2 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.88 1b45A43 ARG 2 HB3 -0.00 -0.01 -0.01 -0.04 1.80 1.74 1b45A43 ARG 2 HG2 0.00 -0.05 -0.18 -0.04 1.67 1.40 1b45A43 ARG 2 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.58 1b45A43 ARG 2 HD2 0.02 0.17 0.04 -0.04 3.22 3.40 1b45A43 ARG 2 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 1b45A43 CYS 3 H 0.04 0.67 0.27 -0.55 8.50 8.93 1b45A43 CYS 3 HA -0.12 0.07 0.23 -0.75 4.58 4.00 1b45A43 CYS 3 HB2 -0.03 0.18 0.13 -0.04 2.97 3.20 1b45A43 CYS 3 HB3 0.08 -0.06 -0.03 -0.04 2.97 2.92 1b45A43 CYS 4 H -0.23 0.22 -0.13 -0.55 8.50 7.81 1b45A43 CYS 4 HA -0.07 0.03 0.23 -0.75 4.58 4.02 1b45A43 CYS 4 HB2 0.03 0.17 -0.08 -0.04 2.97 3.06 1b45A43 CYS 4 HB3 -0.03 0.00 0.09 -0.04 2.97 3.00 1b45A43 HIS 5 H -0.29 0.81 0.20 -0.55 8.41 8.58 1b45A43 HIS 5 HA -0.21 0.14 0.10 -0.75 4.63 3.90 1b45A43 HIS 5 HB2 -0.10 0.02 0.16 -0.04 3.26 3.30 1b45A43 HIS 5 HB3 -0.09 0.15 0.21 -0.04 3.20 3.43 1b45A43 HIS 5 HD2 -0.04 0.04 -0.02 -0.04 6.97 6.90 1b45A43 HIS 5 HE1 -0.02 0.25 -0.17 -0.04 7.75 7.77 1b45A43 PRO 6 HA -0.53 0.16 0.40 -0.51 4.44 3.96 1b45A43 PRO 6 HB2 -0.03 0.05 0.02 -0.04 2.28 2.29 1b45A43 PRO 6 HB3 -0.07 0.04 0.06 -0.04 2.02 2.01 1b45A43 PRO 6 HG2 -0.10 0.04 0.03 -0.04 2.03 1.97 1b45A43 PRO 6 HG3 -0.06 0.07 0.04 -0.04 2.03 2.03 1b45A43 PRO 6 HD2 -0.10 0.13 0.20 -0.04 3.68 3.87 1b45A43 PRO 6 HD3 -0.14 0.16 0.07 -0.04 3.65 3.70 1b45A43 ALA 7 H -0.19 0.07 -0.34 -0.55 8.40 7.38 1b45A43 ALA 7 HA -0.05 0.13 0.36 -0.75 4.34 4.03 1b45A43 ALA 7 HB3 -0.35 0.01 0.10 -0.04 1.41 1.12 1b45A43 CYS 8 H 0.10 0.50 -0.44 -0.55 8.50 8.11 1b45A43 CYS 8 HA 0.13 0.12 0.81 -0.75 4.58 4.88 1b45A43 CYS 8 HB2 0.18 0.02 0.04 -0.04 2.97 3.17 1b45A43 CYS 8 HB3 0.15 0.06 -0.02 -0.04 2.97 3.12 1b45A43 GLY 9 H 0.23 0.62 0.33 -0.55 8.43 9.07 1b45A43 GLY 9 HA2 0.09 0.05 0.42 -0.51 4.01 4.07 1b45A43 GLY 9 HA3 0.14 0.07 0.36 -0.51 4.01 4.08 1b45A43 LYS 10 H 0.00 0.17 0.11 -0.55 8.42 8.15 1b45A43 LYS 10 HA -0.07 0.15 0.66 -0.75 4.32 4.31 1b45A43 LYS 10 HB2 -0.28 0.01 0.21 -0.04 1.87 1.77 1b45A43 LYS 10 HB3 -0.11 -0.00 0.08 -0.04 1.79 1.72 1b45A43 LYS 10 HG2 -0.12 -0.03 0.08 -0.04 1.46 1.35 1b45A43 LYS 10 HG3 -0.76 0.04 -0.05 -0.04 1.46 0.64 1b45A43 LYS 10 HD2 -0.22 0.00 0.05 -0.04 1.69 1.48 1b45A43 LYS 10 HD3 -0.09 -0.01 0.03 -0.04 1.68 1.57 1b45A43 LYS 10 HE2 -0.07 0.01 0.00 -0.04 2.99 2.89 1b45A43 LYS 10 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.93 1b45A43 TYR 11 H 0.08 0.69 -0.49 -0.55 8.29 8.02 1b45A43 TYR 11 HA -0.20 0.12 0.55 -0.75 4.56 4.28 1b45A43 TYR 11 HB2 -0.00 -0.03 -0.04 -0.04 3.06 2.95 1b45A43 TYR 11 HB3 -0.04 0.06 0.01 -0.04 2.98 2.97 1b45A43 TYR 11 HD2 -0.03 -0.03 -0.02 -0.04 7.15 7.04 1b45A43 TYR 11 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 1b45A43 TYR 12 H -0.17 0.76 0.28 -0.55 8.29 8.61 1b45A43 TYR 12 HA 0.06 0.13 0.05 -0.75 4.56 4.04 1b45A43 TYR 12 HB2 0.02 -0.03 -0.17 -0.04 3.06 2.84 1b45A43 TYR 12 HB3 0.05 0.09 0.12 -0.04 2.98 3.20 1b45A43 TYR 12 HD2 0.03 0.06 -0.23 -0.04 7.15 6.97 1b45A43 TYR 12 HE2 0.01 0.05 -0.06 -0.04 6.85 6.81 1b45A43 SER 13 H 0.21 0.70 0.17 -0.55 8.46 9.00 1b45A43 SER 13 HA 0.06 0.12 0.85 -0.75 4.49 4.77 1b45A43 SER 13 HB2 0.05 -0.11 0.36 -0.04 3.95 4.22 1b45A43 SER 13 HB3 0.04 -0.04 0.16 -0.04 3.93 4.05 1b45A43 CYS 14 H 0.17 0.20 -0.06 -0.55 8.50 8.26 1b45A43 CYS 14 HA 0.08 0.20 0.65 -0.75 4.58 4.75 1b45A43 CYS 14 HB2 0.16 0.02 0.06 -0.04 2.97 3.16 1b45A43 CYS 14 HB3 0.09 0.03 0.06 -0.04 2.97 3.11