============================================================================= 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 3.598 6.057 0.093 -99.200 -91.000 TYR 11 0.840 1.328 -7.343 6.446 -99.200 -91.000 TYR 12 0.840 4.357 -2.241 -1.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A12 GLY 1 HA2 -0.02 -0.05 0.17 -0.51 4.01 3.60 1b45A12 GLY 1 HA3 -0.03 -0.05 0.25 -0.51 4.01 3.66 1b45A12 ARG 2 H -0.05 0.67 0.31 -0.55 8.46 8.84 1b45A12 ARG 2 HA -0.02 0.13 0.42 -0.75 4.34 4.12 1b45A12 ARG 2 HB2 -0.05 -0.02 -0.11 -0.04 1.90 1.68 1b45A12 ARG 2 HB3 -0.04 -0.09 0.08 -0.04 1.80 1.70 1b45A12 ARG 2 HG2 -0.02 0.08 0.08 -0.04 1.67 1.76 1b45A12 ARG 2 HG3 -0.03 -0.01 -0.35 -0.04 1.67 1.24 1b45A12 ARG 2 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.08 1b45A12 ARG 2 HD3 -0.04 0.00 0.01 -0.04 3.22 3.15 1b45A12 CYS 3 H -0.01 0.17 0.05 -0.55 8.50 8.16 1b45A12 CYS 3 HA -0.07 0.22 0.83 -0.75 4.58 4.81 1b45A12 CYS 3 HB2 0.04 0.05 0.03 -0.04 2.97 3.04 1b45A12 CYS 3 HB3 0.09 -0.09 0.23 -0.04 2.97 3.15 1b45A12 CYS 4 H -0.13 0.36 -0.10 -0.55 8.50 8.07 1b45A12 CYS 4 HA 0.10 0.06 0.78 -0.75 4.58 4.76 1b45A12 CYS 4 HB2 -0.08 -0.00 -0.28 -0.04 2.97 2.56 1b45A12 CYS 4 HB3 -0.05 0.04 0.06 -0.04 2.97 2.98 1b45A12 HIS 5 H 0.42 0.80 0.12 -0.55 8.41 9.20 1b45A12 HIS 5 HA 0.12 0.11 0.04 -0.75 4.63 4.15 1b45A12 HIS 5 HB2 0.04 0.00 0.17 -0.04 3.26 3.42 1b45A12 HIS 5 HB3 0.05 0.18 0.30 -0.04 3.20 3.69 1b45A12 HIS 5 HD2 0.02 0.03 0.00 -0.04 6.97 6.98 1b45A12 HIS 5 HE1 0.03 0.21 -0.07 -0.04 7.75 7.88 1b45A12 PRO 6 HA -0.21 0.13 0.44 -0.51 4.44 4.29 1b45A12 PRO 6 HB2 -0.10 0.04 -0.01 -0.04 2.28 2.16 1b45A12 PRO 6 HB3 -0.14 0.05 0.09 -0.04 2.02 1.98 1b45A12 PRO 6 HG2 -0.04 0.06 0.05 -0.04 2.03 2.06 1b45A12 PRO 6 HG3 -0.07 0.06 0.01 -0.04 2.03 1.99 1b45A12 PRO 6 HD2 0.00 0.13 0.19 -0.04 3.68 3.96 1b45A12 PRO 6 HD3 0.10 0.14 0.11 -0.04 3.65 3.95 1b45A12 ALA 7 H -0.33 0.08 -0.40 -0.55 8.40 7.20 1b45A12 ALA 7 HA -0.12 0.13 0.44 -0.75 4.34 4.03 1b45A12 ALA 7 HB3 -0.46 0.01 0.09 -0.04 1.41 1.01 1b45A12 CYS 8 H 0.00 0.53 -0.44 -0.55 8.50 8.04 1b45A12 CYS 8 HA 0.12 0.12 0.80 -0.75 4.58 4.87 1b45A12 CYS 8 HB2 0.16 0.04 0.19 -0.04 2.97 3.32 1b45A12 CYS 8 HB3 0.16 0.02 0.12 -0.04 2.97 3.23 1b45A12 GLY 9 H 0.02 0.71 0.38 -0.55 8.43 8.99 1b45A12 GLY 9 HA2 -0.02 0.06 0.46 -0.51 4.01 4.00 1b45A12 GLY 9 HA3 0.04 0.06 0.33 -0.51 4.01 3.94 1b45A12 LYS 10 H -0.11 0.17 0.14 -0.55 8.42 8.06 1b45A12 LYS 10 HA -0.19 0.13 0.43 -0.75 4.32 3.94 1b45A12 LYS 10 HB2 -0.30 0.02 0.20 -0.04 1.87 1.75 1b45A12 LYS 10 HB3 -0.18 -0.00 0.09 -0.04 1.79 1.66 1b45A12 LYS 10 HG2 -0.22 -0.03 0.09 -0.04 1.46 1.25 1b45A12 LYS 10 HG3 -0.93 0.03 -0.07 -0.04 1.46 0.45 1b45A12 LYS 10 HD2 -0.12 -0.00 0.04 -0.04 1.69 1.57 1b45A12 LYS 10 HD3 -0.11 0.00 0.02 -0.04 1.68 1.55 1b45A12 LYS 10 HE2 -0.27 0.00 0.03 -0.04 2.99 2.72 1b45A12 LYS 10 HE3 -0.18 0.00 0.05 -0.04 2.99 2.82 1b45A12 TYR 11 H 0.06 0.74 -0.60 -0.55 8.29 7.94 1b45A12 TYR 11 HA 0.13 0.10 0.54 -0.75 4.56 4.57 1b45A12 TYR 11 HB2 0.05 -0.04 0.00 -0.04 3.06 3.04 1b45A12 TYR 11 HB3 0.05 0.03 0.05 -0.04 2.98 3.07 1b45A12 TYR 11 HD2 0.04 -0.02 0.02 -0.04 7.15 7.15 1b45A12 TYR 11 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 1b45A12 TYR 12 H 0.31 0.57 0.29 -0.55 8.29 8.91 1b45A12 TYR 12 HA 0.07 0.12 0.45 -0.75 4.56 4.44 1b45A12 TYR 12 HB2 0.06 0.13 0.23 -0.04 3.06 3.44 1b45A12 TYR 12 HB3 0.05 0.14 -0.01 -0.04 2.98 3.12 1b45A12 TYR 12 HD2 0.04 -0.03 -0.03 -0.04 7.15 7.09 1b45A12 TYR 12 HE2 0.02 0.02 -0.10 -0.04 6.85 6.75 1b45A12 SER 13 H -0.06 0.90 0.31 -0.55 8.46 9.06 1b45A12 SER 13 HA -0.10 0.13 0.33 -0.75 4.49 4.09 1b45A12 SER 13 HB2 -0.09 0.01 -0.13 -0.04 3.95 3.69 1b45A12 SER 13 HB3 -0.07 0.06 0.14 -0.04 3.93 4.01 1b45A12 CYS 14 H -1.11 0.12 -0.63 -0.55 8.50 6.32 1b45A12 CYS 14 HA -0.25 0.22 0.49 -0.75 4.58 4.28 1b45A12 CYS 14 HB2 -0.58 -0.05 -0.05 -0.04 2.97 2.25 1b45A12 CYS 14 HB3 -0.18 0.03 0.01 -0.04 2.97 2.79