============================================================================= 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 -2.205 -0.299 -6.494 -99.200 -91.000 TRP 2 1.040 1.832 4.658 -0.162 -99.200 -91.000 TRP6 2 1.020 4.224 4.723 -0.293 -99.200 -91.000 TYR 4 0.840 -2.267 3.470 4.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy1A7 HIS 2 H 0.19 0.13 -0.16 -0.55 8.41 8.03 1yy1A7 HIS 2 HA 0.06 -0.11 0.22 -0.75 4.63 4.03 1yy1A7 HIS 2 HB2 0.03 -0.01 0.05 -0.04 3.26 3.30 1yy1A7 HIS 2 HB3 0.05 0.00 0.11 -0.04 3.20 3.32 1yy1A7 HIS 2 HD2 0.05 -0.07 -0.35 -0.04 6.97 6.55 1yy1A7 HIS 2 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 1yy1A7 TRP 3 H 0.28 0.26 0.18 -0.55 7.97 8.15 1yy1A7 TRP 3 HA -0.03 0.17 0.49 -0.75 4.62 4.50 1yy1A7 TRP 3 HB2 -0.00 0.11 0.09 -0.04 3.23 3.39 1yy1A7 TRP 3 HB3 0.04 -0.08 -0.28 -0.04 3.23 2.87 1yy1A7 TRP 3 HD1 0.20 -0.07 -0.19 -0.04 7.22 7.12 1yy1A7 TRP 3 HE1 0.16 -0.04 -0.11 -0.04 10.20 10.16 1yy1A7 TRP 3 HE3 0.01 -0.03 0.09 -0.04 7.59 7.61 1yy1A7 TRP 3 HZ2 0.01 -0.04 0.01 -0.04 7.44 7.39 1yy1A7 TRP 3 HZ3 0.01 -0.02 0.05 -0.04 7.13 7.13 1yy1A7 TRP 3 HH2 0.01 -0.03 0.03 -0.04 7.19 7.16 1yy1A7 SER 4 H -0.42 0.19 0.08 -0.55 8.46 7.76 1yy1A7 SER 4 HA -0.43 0.11 0.46 -0.75 4.49 3.87 1yy1A7 SER 4 HB2 -0.42 -0.06 0.18 -0.04 3.95 3.60 1yy1A7 SER 4 HB3 -1.19 0.01 0.24 -0.04 3.93 2.95 1yy1A7 TYR 5 H -0.27 0.37 0.06 -0.55 8.29 7.90 1yy1A7 TYR 5 HA -0.24 0.09 0.38 -0.75 4.56 4.03 1yy1A7 TYR 5 HB2 -0.04 0.04 0.10 -0.04 3.06 3.12 1yy1A7 TYR 5 HB3 -0.09 0.02 0.11 -0.04 2.98 2.98 1yy1A7 TYR 5 HD2 0.19 0.03 0.02 -0.04 7.15 7.34 1yy1A7 TYR 5 HE2 0.09 0.02 0.01 -0.04 6.85 6.94 1yy1A7 GLY 6 H -0.48 0.10 0.09 -0.55 8.43 7.58 1yy1A7 GLY 6 HA2 -0.19 0.13 0.48 -0.51 4.01 3.92 1yy1A7 GLY 6 HA3 -0.21 -0.02 0.37 -0.51 4.01 3.64 1yy1A7 LEU 7 H -0.11 0.30 -0.94 -0.55 8.37 7.07 1yy1A7 LEU 7 HA -0.07 0.10 0.30 -0.75 4.35 3.93 1yy1A7 LEU 7 HB2 -0.02 -0.09 0.17 -0.04 1.64 1.65 1yy1A7 LEU 7 HB3 -0.01 0.13 -0.08 -0.04 1.64 1.64 1yy1A7 LEU 7 HG 0.00 0.15 -0.17 -0.04 1.64 1.58 1yy1A7 LEU 7 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1yy1A7 LEU 7 HD23 0.10 -0.05 -0.16 -0.04 0.89 0.74 1yy1A7 ARG 8 H -0.04 0.10 0.07 -0.55 8.46 8.03 1yy1A7 ARG 8 HA -0.08 0.10 0.33 -0.75 4.34 3.94 1yy1A7 ARG 8 HB2 -0.02 0.09 -0.07 -0.04 1.90 1.86 1yy1A7 ARG 8 HB3 -0.03 -0.00 0.07 -0.04 1.80 1.80 1yy1A7 ARG 8 HG2 -0.02 0.01 -0.01 -0.04 1.67 1.62 1yy1A7 ARG 8 HG3 -0.02 -0.11 -0.04 -0.04 1.67 1.46 1yy1A7 ARG 8 HD2 -0.00 0.07 -0.56 -0.04 3.22 2.68 1yy1A7 ARG 8 HD3 -0.01 0.01 -0.13 -0.04 3.22 3.05 1yy1A7 PRO 9 HA -0.06 0.13 0.11 -0.51 4.44 4.11 1yy1A7 PRO 9 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 1yy1A7 PRO 9 HB3 -0.09 -0.03 0.04 -0.04 2.02 1.90 1yy1A7 PRO 9 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 1yy1A7 PRO 9 HG3 -0.03 0.05 0.09 -0.04 2.03 2.09 1yy1A7 PRO 9 HD2 -0.04 0.08 0.16 -0.04 3.68 3.83 1yy1A7 PRO 9 HD3 -0.11 0.16 0.18 -0.04 3.65 3.85 1yy1A7 GLY 10 H 0.05 0.40 0.17 -0.55 8.43 8.50 1yy1A7 GLY 10 HA2 -0.01 0.05 0.09 -0.51 4.01 3.63 1yy1A7 GLY 10 HA3 0.00 0.10 0.19 -0.51 4.01 3.79