============================================================================= 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 2.260 5.281 0.521 -99.200 -91.000 TYR 11 0.840 0.748 -1.393 7.167 -99.200 -91.000 TYR 12 0.840 4.452 -1.783 -1.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A33 GLY 1 HA2 0.02 -0.05 0.17 -0.51 4.01 3.63 1b45A33 GLY 1 HA3 0.03 -0.02 0.12 -0.51 4.01 3.62 1b45A33 ARG 2 H 0.04 0.30 0.19 -0.55 8.46 8.44 1b45A33 ARG 2 HA -0.04 0.20 0.83 -0.75 4.34 4.58 1b45A33 ARG 2 HB2 -0.03 -0.03 -0.01 -0.04 1.90 1.79 1b45A33 ARG 2 HB3 -0.09 -0.03 -0.01 -0.04 1.80 1.63 1b45A33 ARG 2 HG2 -0.01 -0.04 -0.14 -0.04 1.67 1.44 1b45A33 ARG 2 HG3 -0.03 -0.00 -0.05 -0.04 1.67 1.56 1b45A33 ARG 2 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.09 1b45A33 ARG 2 HD3 -0.02 0.22 -0.18 -0.04 3.22 3.19 1b45A33 CYS 3 H -0.14 0.20 -0.01 -0.55 8.50 8.00 1b45A33 CYS 3 HA -0.41 0.21 0.81 -0.75 4.58 4.44 1b45A33 CYS 3 HB2 0.02 0.04 -0.03 -0.04 2.97 2.96 1b45A33 CYS 3 HB3 -0.05 0.11 0.31 -0.04 2.97 3.30 1b45A33 CYS 4 H -0.36 0.34 -0.45 -0.55 8.50 7.48 1b45A33 CYS 4 HA -0.71 0.11 0.68 -0.75 4.58 3.91 1b45A33 CYS 4 HB2 -0.16 0.03 0.11 -0.04 2.97 2.92 1b45A33 CYS 4 HB3 -0.23 0.04 0.06 -0.04 2.97 2.80 1b45A33 HIS 5 H -0.12 0.79 0.04 -0.55 8.41 8.58 1b45A33 HIS 5 HA 0.08 0.13 0.31 -0.75 4.63 4.39 1b45A33 HIS 5 HB2 0.05 -0.02 0.04 -0.04 3.26 3.28 1b45A33 HIS 5 HB3 0.03 0.12 0.07 -0.04 3.20 3.38 1b45A33 HIS 5 HD2 0.01 0.07 -0.15 -0.04 6.97 6.85 1b45A33 HIS 5 HE1 0.08 0.09 -0.01 -0.04 7.75 7.86 1b45A33 PRO 6 HA 0.07 0.11 0.23 -0.51 4.44 4.34 1b45A33 PRO 6 HB2 0.03 0.05 -0.02 -0.04 2.28 2.30 1b45A33 PRO 6 HB3 0.03 0.05 0.07 -0.04 2.02 2.12 1b45A33 PRO 6 HG2 0.07 0.03 0.08 -0.04 2.03 2.17 1b45A33 PRO 6 HG3 0.05 0.08 0.06 -0.04 2.03 2.17 1b45A33 PRO 6 HD2 0.15 0.14 0.19 -0.04 3.68 4.12 1b45A33 PRO 6 HD3 0.12 0.16 0.10 -0.04 3.65 4.00 1b45A33 ALA 7 H 0.19 0.12 -0.24 -0.55 8.40 7.93 1b45A33 ALA 7 HA 0.09 0.13 0.56 -0.75 4.34 4.37 1b45A33 ALA 7 HB3 0.05 0.01 0.11 -0.04 1.41 1.53 1b45A33 CYS 8 H 0.12 0.50 -0.48 -0.55 8.50 8.10 1b45A33 CYS 8 HA 0.29 0.14 0.73 -0.75 4.58 4.99 1b45A33 CYS 8 HB2 -0.08 -0.03 -0.12 -0.04 2.97 2.69 1b45A33 CYS 8 HB3 0.16 0.05 0.14 -0.04 2.97 3.27 1b45A33 GLY 9 H -0.12 0.69 0.29 -0.55 8.43 8.75 1b45A33 GLY 9 HA2 -0.23 0.09 0.35 -0.51 4.01 3.71 1b45A33 GLY 9 HA3 -0.84 0.10 0.44 -0.51 4.01 3.20 1b45A33 LYS 10 H -0.66 0.22 0.12 -0.55 8.42 7.55 1b45A33 LYS 10 HA -0.18 0.18 0.60 -0.75 4.32 4.16 1b45A33 LYS 10 HB2 -0.09 0.03 0.10 -0.04 1.87 1.87 1b45A33 LYS 10 HB3 -0.08 0.04 0.21 -0.04 1.79 1.93 1b45A33 LYS 10 HG2 -0.14 0.02 -0.02 -0.04 1.46 1.28 1b45A33 LYS 10 HG3 -0.14 -0.02 0.08 -0.04 1.46 1.33 1b45A33 LYS 10 HD2 -0.04 0.01 0.04 -0.04 1.69 1.67 1b45A33 LYS 10 HD3 -0.06 0.02 0.04 -0.04 1.68 1.64 1b45A33 LYS 10 HE2 -0.04 -0.00 0.02 -0.04 2.99 2.93 1b45A33 LYS 10 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 1b45A33 TYR 11 H -0.88 0.06 -0.75 -0.55 8.29 6.17 1b45A33 TYR 11 HA 0.04 0.19 0.66 -0.75 4.56 4.69 1b45A33 TYR 11 HB2 0.02 0.03 0.13 -0.04 3.06 3.20 1b45A33 TYR 11 HB3 0.02 0.04 0.04 -0.04 2.98 3.04 1b45A33 TYR 11 HD2 0.03 0.04 -0.13 -0.04 7.15 7.05 1b45A33 TYR 11 HE2 0.04 0.13 -0.11 -0.04 6.85 6.86 1b45A33 TYR 12 H 0.10 0.34 -0.67 -0.55 8.29 7.51 1b45A33 TYR 12 HA -0.07 0.23 0.38 -0.75 4.56 4.34 1b45A33 TYR 12 HB2 -0.12 0.11 0.12 -0.04 3.06 3.13 1b45A33 TYR 12 HB3 -0.06 -0.00 0.10 -0.04 2.98 2.98 1b45A33 TYR 12 HD2 -0.08 0.00 0.01 -0.04 7.15 7.04 1b45A33 TYR 12 HE2 -0.06 0.09 -0.06 -0.04 6.85 6.78 1b45A33 SER 13 H -0.43 0.64 0.26 -0.55 8.46 8.39 1b45A33 SER 13 HA -0.08 0.17 0.21 -0.75 4.49 4.03 1b45A33 SER 13 HB2 -0.19 -0.03 -0.08 -0.04 3.95 3.61 1b45A33 SER 13 HB3 -0.09 0.07 0.11 -0.04 3.93 3.98 1b45A33 CYS 14 H -0.62 0.09 -0.48 -0.55 8.50 6.94 1b45A33 CYS 14 HA -0.10 0.24 0.64 -0.75 4.58 4.60 1b45A33 CYS 14 HB2 -0.44 -0.02 0.02 -0.04 2.97 2.50 1b45A33 CYS 14 HB3 -0.06 0.03 0.03 -0.04 2.97 2.93