============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 1 0.900 -7.968 -11.289 -6.352 -99.200 -91.000 TYR 3 0.840 -3.164 -6.303 -3.957 -99.200 -91.000 TYR 4 0.840 0.530 -6.142 -11.028 -99.200 -91.000 TRP 11 1.040 -13.728 -8.156 -15.833 -99.200 -91.000 TRP6 11 1.020 -14.916 -9.866 -14.748 -99.200 -91.000 TYR 12 0.840 -11.200 -1.884 -16.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hoyB1 HIS 1 H 0.07 0.00 0.03 -0.55 8.41 7.96 1hoyB1 HIS 1 HA 0.04 -0.19 0.27 -0.75 4.63 4.00 1hoyB1 HIS 1 HB2 0.03 0.03 0.12 -0.04 3.26 3.40 1hoyB1 HIS 1 HB3 -0.01 0.01 0.11 -0.04 3.20 3.27 1hoyB1 HIS 1 HD2 0.09 -0.00 -0.09 -0.04 6.97 6.92 1hoyB1 HIS 1 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.75 1hoyB1 ARG 2 H -0.02 0.23 -0.02 -0.55 8.46 8.10 1hoyB1 ARG 2 HA -0.59 0.17 0.49 -0.75 4.34 3.65 1hoyB1 ARG 2 HB2 -0.02 0.02 -0.39 -0.04 1.90 1.47 1hoyB1 ARG 2 HB3 -0.07 -0.13 -0.05 -0.04 1.80 1.51 1hoyB1 ARG 2 HG2 -0.46 0.20 0.22 -0.04 1.67 1.59 1hoyB1 ARG 2 HG3 -0.11 0.01 -0.12 -0.04 1.67 1.42 1hoyB1 ARG 2 HD2 -0.23 0.01 -0.02 -0.04 3.22 2.93 1hoyB1 ARG 2 HD3 -0.79 -0.14 0.02 -0.04 3.22 2.27 1hoyB1 TYR 3 H -1.11 0.15 0.04 -0.55 8.29 6.82 1hoyB1 TYR 3 HA 0.04 0.28 0.97 -0.75 4.56 5.10 1hoyB1 TYR 3 HB2 -0.02 0.03 0.27 -0.04 3.06 3.30 1hoyB1 TYR 3 HB3 -0.00 0.04 0.09 -0.04 2.98 3.07 1hoyB1 TYR 3 HD2 -0.07 0.03 -0.10 -0.04 7.15 6.98 1hoyB1 TYR 3 HE2 -0.08 0.02 -0.02 -0.04 6.85 6.72 1hoyB1 TYR 4 H 0.17 0.02 -0.27 -0.55 8.29 7.67 1hoyB1 TYR 4 HA -0.00 0.07 0.35 -0.75 4.56 4.23 1hoyB1 TYR 4 HB2 -0.03 0.04 0.04 -0.04 3.06 3.07 1hoyB1 TYR 4 HB3 -0.00 -0.06 0.04 -0.04 2.98 2.91 1hoyB1 TYR 4 HD2 -0.08 -0.07 -0.01 -0.04 7.15 6.95 1hoyB1 TYR 4 HE2 -0.07 0.01 -0.02 -0.04 6.85 6.73 1hoyB1 GLU 5 H 0.23 0.14 0.11 -0.55 8.60 8.54 1hoyB1 GLU 5 HA 0.09 0.25 0.72 -0.75 4.29 4.60 1hoyB1 GLU 5 HB2 0.06 0.03 0.19 -0.04 2.09 2.33 1hoyB1 GLU 5 HB3 0.06 0.00 0.12 -0.04 1.99 2.13 1hoyB1 GLU 5 HG2 0.12 -0.03 0.06 -0.04 2.34 2.45 1hoyB1 GLU 5 HG3 0.10 0.04 -0.08 -0.04 2.34 2.35 1hoyB1 SER 6 H 0.15 0.02 -0.68 -0.55 8.46 7.39 1hoyB1 SER 6 HA 0.07 0.21 0.78 -0.75 4.49 4.79 1hoyB1 SER 6 HB2 0.05 0.01 -0.16 -0.04 3.95 3.81 1hoyB1 SER 6 HB3 0.03 0.01 -0.09 -0.04 3.93 3.84 1hoyB1 SER 7 H 0.12 0.27 -0.03 -0.55 8.46 8.28 1hoyB1 SER 7 HA 0.09 0.08 0.35 -0.75 4.49 4.26 1hoyB1 SER 7 HB2 0.19 0.32 -0.18 -0.04 3.95 4.24 1hoyB1 SER 7 HB3 0.14 -0.03 -0.41 -0.04 3.93 3.59 1hoyB1 LEU 8 H 0.06 -0.11 0.25 -0.55 8.37 8.03 1hoyB1 LEU 8 HA 0.12 0.27 1.01 -0.75 4.35 4.99 1hoyB1 LEU 8 HB2 0.06 0.05 -0.09 -0.04 1.64 1.62 1hoyB1 LEU 8 HB3 0.03 -0.04 0.06 -0.04 1.64 1.65 1hoyB1 LEU 8 HG 0.04 0.01 0.02 -0.04 1.64 1.67 1hoyB1 LEU 8 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 1hoyB1 LEU 8 HD23 0.11 0.02 0.17 -0.04 0.89 1.15 1hoyB1 GLU 9 H 0.07 -0.15 0.27 -0.55 8.60 8.24 1hoyB1 GLU 9 HA 0.13 0.28 0.70 -0.75 4.29 4.64 1hoyB1 GLU 9 HB2 0.13 -0.15 0.21 -0.04 2.09 2.24 1hoyB1 GLU 9 HB3 0.16 0.11 0.13 -0.04 1.99 2.35 1hoyB1 GLU 9 HG2 -0.01 -0.10 0.08 -0.04 2.34 2.27 1hoyB1 GLU 9 HG3 -0.13 0.05 0.08 -0.04 2.34 2.30 1hoyB1 PRO 10 HA 0.17 -0.05 0.54 -0.51 4.44 4.59 1hoyB1 PRO 10 HB2 0.23 0.08 0.22 -0.04 2.28 2.76 1hoyB1 PRO 10 HB3 0.37 0.00 0.13 -0.04 2.02 2.48 1hoyB1 PRO 10 HG2 0.26 0.06 0.06 -0.04 2.03 2.36 1hoyB1 PRO 10 HG3 0.23 0.08 0.09 -0.04 2.03 2.38 1hoyB1 PRO 10 HD2 0.22 0.09 0.18 -0.04 3.68 4.13 1hoyB1 PRO 10 HD3 0.18 0.23 0.29 -0.04 3.65 4.31 1hoyB1 TRP 11 H 0.38 -0.10 -1.04 -0.55 7.97 6.66 1hoyB1 TRP 11 HA 0.08 0.31 0.90 -0.75 4.62 5.15 1hoyB1 TRP 11 HB2 0.13 -0.06 -0.12 -0.04 3.23 3.14 1hoyB1 TRP 11 HB3 0.31 -0.00 -0.05 -0.04 3.23 3.45 1hoyB1 TRP 11 HD1 0.01 0.00 -0.05 -0.04 7.22 7.14 1hoyB1 TRP 11 HE1 0.01 -0.00 0.00 -0.04 10.20 10.17 1hoyB1 TRP 11 HE3 0.06 -0.05 -0.14 -0.04 7.59 7.42 1hoyB1 TRP 11 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 1hoyB1 TRP 11 HZ3 0.02 -0.01 -0.01 -0.04 7.13 7.09 1hoyB1 TRP 11 HH2 0.02 -0.01 0.00 -0.04 7.19 7.16 1hoyB1 TYR 12 H 0.49 -0.07 0.09 -0.55 8.29 8.24 1hoyB1 TYR 12 HA 0.09 0.23 0.72 -0.75 4.56 4.84 1hoyB1 TYR 12 HB2 0.11 -0.15 0.23 -0.04 3.06 3.20 1hoyB1 TYR 12 HB3 0.06 0.09 0.02 -0.04 2.98 3.12 1hoyB1 TYR 12 HD2 0.14 -0.05 -0.04 -0.04 7.15 7.15 1hoyB1 TYR 12 HE2 0.05 0.01 -0.01 -0.04 6.85 6.86 1hoyB1 PRO 13 HA 0.06 0.08 0.36 -0.51 4.44 4.43 1hoyB1 PRO 13 HB2 0.08 -0.14 -0.27 -0.04 2.28 1.90 1hoyB1 PRO 13 HB3 0.12 -0.02 -0.32 -0.04 2.02 1.76 1hoyB1 PRO 13 HG2 0.13 -0.54 -0.17 -0.04 2.03 1.40 1hoyB1 PRO 13 HG3 0.14 -0.46 -0.59 -0.04 2.03 1.08 1hoyB1 PRO 13 HD2 0.23 -0.72 0.32 -0.04 3.68 3.47 1hoyB1 PRO 13 HD3 0.26 -0.61 0.42 -0.04 3.65 3.68 1hoyB1 ASP 14 H 0.05 0.05 -0.42 -0.55 8.40 7.53 1hoyB1 ASP 14 HA -0.08 0.16 0.01 -0.75 4.63 3.96 1hoyB1 ASP 14 HB2 -0.06 0.14 -0.09 -0.04 2.71 2.66 1hoyB1 ASP 14 HB3 -0.03 -0.15 -0.50 -0.04 2.70 1.99