============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 1 0.900 -3.213 0.042 -6.187 -99.200 -91.000 TRP 2 1.040 2.009 4.498 -0.613 -99.200 -91.000 TRP6 2 1.020 4.370 4.223 -0.932 -99.200 -91.000 TYR 4 0.840 -1.742 4.266 4.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy1A12 HIS 2 H 0.18 0.14 -0.14 -0.55 8.41 8.04 1yy1A12 HIS 2 HA 0.06 -0.07 0.23 -0.75 4.63 4.10 1yy1A12 HIS 2 HB2 0.03 0.00 0.07 -0.04 3.26 3.33 1yy1A12 HIS 2 HB3 0.06 -0.00 0.13 -0.04 3.20 3.34 1yy1A12 HIS 2 HD2 0.04 -0.03 -0.06 -0.04 6.97 6.87 1yy1A12 HIS 2 HE1 0.03 0.02 -0.02 -0.04 7.75 7.74 1yy1A12 TRP 3 H 0.22 0.30 0.18 -0.55 7.97 8.13 1yy1A12 TRP 3 HA -0.13 0.13 0.53 -0.75 4.62 4.39 1yy1A12 TRP 3 HB2 -0.04 0.11 0.10 -0.04 3.23 3.35 1yy1A12 TRP 3 HB3 0.00 -0.07 -0.36 -0.04 3.23 2.76 1yy1A12 TRP 3 HD1 0.16 -0.07 -0.21 -0.04 7.22 7.07 1yy1A12 TRP 3 HE1 0.17 -0.04 -0.13 -0.04 10.20 10.16 1yy1A12 TRP 3 HE3 -0.02 -0.04 0.09 -0.04 7.59 7.59 1yy1A12 TRP 3 HZ2 0.01 -0.04 0.01 -0.04 7.44 7.39 1yy1A12 TRP 3 HZ3 -0.00 -0.02 0.05 -0.04 7.13 7.12 1yy1A12 TRP 3 HH2 0.00 -0.02 0.04 -0.04 7.19 7.16 1yy1A12 SER 4 H -0.45 0.20 0.09 -0.55 8.46 7.75 1yy1A12 SER 4 HA -0.48 0.15 0.44 -0.75 4.49 3.84 1yy1A12 SER 4 HB2 -0.52 -0.08 0.19 -0.04 3.95 3.50 1yy1A12 SER 4 HB3 -1.45 0.03 0.25 -0.04 3.93 2.72 1yy1A12 TYR 5 H -0.30 0.41 -0.01 -0.55 8.29 7.83 1yy1A12 TYR 5 HA -0.24 0.09 0.36 -0.75 4.56 4.03 1yy1A12 TYR 5 HB2 -0.03 0.02 0.05 -0.04 3.06 3.06 1yy1A12 TYR 5 HB3 -0.09 0.04 0.06 -0.04 2.98 2.95 1yy1A12 TYR 5 HD2 0.19 0.03 -0.00 -0.04 7.15 7.33 1yy1A12 TYR 5 HE2 0.09 0.02 0.00 -0.04 6.85 6.93 1yy1A12 GLY 6 H -0.71 0.09 0.05 -0.55 8.43 7.31 1yy1A12 GLY 6 HA2 -0.23 0.15 0.54 -0.51 4.01 3.96 1yy1A12 GLY 6 HA3 -0.27 -0.02 0.39 -0.51 4.01 3.60 1yy1A12 LEU 7 H -0.17 0.63 -0.68 -0.55 8.37 7.61 1yy1A12 LEU 7 HA -0.07 0.07 0.27 -0.75 4.35 3.86 1yy1A12 LEU 7 HB2 -0.03 -0.09 0.17 -0.04 1.64 1.65 1yy1A12 LEU 7 HB3 -0.02 0.15 -0.01 -0.04 1.64 1.72 1yy1A12 LEU 7 HG -0.03 0.16 -0.23 -0.04 1.64 1.50 1yy1A12 LEU 7 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1yy1A12 LEU 7 HD23 0.10 -0.06 -0.24 -0.04 0.89 0.65 1yy1A12 ARG 8 H -0.05 0.09 0.09 -0.55 8.46 8.04 1yy1A12 ARG 8 HA -0.10 0.10 0.51 -0.75 4.34 4.10 1yy1A12 ARG 8 HB2 -0.04 0.14 0.07 -0.04 1.90 2.03 1yy1A12 ARG 8 HB3 -0.04 -0.04 0.10 -0.04 1.80 1.78 1yy1A12 ARG 8 HG2 -0.03 -0.08 0.07 -0.04 1.67 1.60 1yy1A12 ARG 8 HG3 -0.02 -0.03 -0.10 -0.04 1.67 1.48 1yy1A12 ARG 8 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 1yy1A12 ARG 8 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1yy1A12 PRO 9 HA -0.16 0.00 0.41 -0.51 4.44 4.18 1yy1A12 PRO 9 HB2 -0.04 0.05 -0.07 -0.04 2.28 2.19 1yy1A12 PRO 9 HB3 -0.12 -0.03 0.11 -0.04 2.02 1.94 1yy1A12 PRO 9 HG2 -0.04 0.05 0.06 -0.04 2.03 2.06 1yy1A12 PRO 9 HG3 -0.08 0.05 0.10 -0.04 2.03 2.06 1yy1A12 PRO 9 HD2 -0.07 0.09 0.23 -0.04 3.68 3.89 1yy1A12 PRO 9 HD3 -0.13 0.18 0.24 -0.04 3.65 3.90 1yy1A12 GLY 10 H 0.01 0.08 -0.15 -0.55 8.43 7.83 1yy1A12 GLY 10 HA2 0.40 0.03 0.09 -0.51 4.01 4.02 1yy1A12 GLY 10 HA3 0.12 0.14 0.18 -0.51 4.01 3.94