============================================================================= 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 -2.280 -0.288 -6.473 -99.200 -91.000 TRP 2 1.040 1.886 4.642 -0.201 -99.200 -91.000 TRP6 2 1.020 4.278 4.680 -0.346 -99.200 -91.000 TYR 4 0.840 -2.171 3.600 4.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy1A6 HIS 2 H 0.19 0.13 -0.16 -0.55 8.41 8.03 1yy1A6 HIS 2 HA 0.06 -0.11 0.22 -0.75 4.63 4.04 1yy1A6 HIS 2 HB2 0.03 -0.01 0.06 -0.04 3.26 3.30 1yy1A6 HIS 2 HB3 0.05 0.00 0.11 -0.04 3.20 3.32 1yy1A6 HIS 2 HD2 0.05 -0.07 -0.32 -0.04 6.97 6.58 1yy1A6 HIS 2 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 1yy1A6 TRP 3 H 0.28 0.27 0.18 -0.55 7.97 8.16 1yy1A6 TRP 3 HA -0.03 0.17 0.49 -0.75 4.62 4.50 1yy1A6 TRP 3 HB2 -0.00 0.11 0.09 -0.04 3.23 3.38 1yy1A6 TRP 3 HB3 0.04 -0.08 -0.29 -0.04 3.23 2.86 1yy1A6 TRP 3 HD1 0.19 -0.07 -0.19 -0.04 7.22 7.11 1yy1A6 TRP 3 HE1 0.17 -0.04 -0.11 -0.04 10.20 10.17 1yy1A6 TRP 3 HE3 0.01 -0.03 0.09 -0.04 7.59 7.61 1yy1A6 TRP 3 HZ2 0.02 -0.04 0.01 -0.04 7.44 7.39 1yy1A6 TRP 3 HZ3 0.01 -0.02 0.05 -0.04 7.13 7.13 1yy1A6 TRP 3 HH2 0.01 -0.03 0.03 -0.04 7.19 7.16 1yy1A6 SER 4 H -0.41 0.19 0.08 -0.55 8.46 7.78 1yy1A6 SER 4 HA -0.43 0.11 0.45 -0.75 4.49 3.86 1yy1A6 SER 4 HB2 -0.42 -0.06 0.18 -0.04 3.95 3.61 1yy1A6 SER 4 HB3 -1.27 0.01 0.25 -0.04 3.93 2.87 1yy1A6 TYR 5 H -0.28 0.38 0.05 -0.55 8.29 7.90 1yy1A6 TYR 5 HA -0.25 0.09 0.37 -0.75 4.56 4.02 1yy1A6 TYR 5 HB2 -0.03 0.04 0.09 -0.04 3.06 3.12 1yy1A6 TYR 5 HB3 -0.08 0.02 0.11 -0.04 2.98 2.98 1yy1A6 TYR 5 HD2 0.20 0.03 0.01 -0.04 7.15 7.35 1yy1A6 TYR 5 HE2 0.10 0.02 0.01 -0.04 6.85 6.94 1yy1A6 GLY 6 H -0.54 0.10 0.09 -0.55 8.43 7.53 1yy1A6 GLY 6 HA2 -0.21 0.13 0.49 -0.51 4.01 3.91 1yy1A6 GLY 6 HA3 -0.23 -0.02 0.37 -0.51 4.01 3.63 1yy1A6 LEU 7 H -0.12 0.33 -0.93 -0.55 8.37 7.10 1yy1A6 LEU 7 HA -0.07 0.10 0.28 -0.75 4.35 3.91 1yy1A6 LEU 7 HB2 -0.02 -0.09 0.17 -0.04 1.64 1.65 1yy1A6 LEU 7 HB3 -0.01 0.14 -0.06 -0.04 1.64 1.66 1yy1A6 LEU 7 HG 0.00 0.15 -0.17 -0.04 1.64 1.57 1yy1A6 LEU 7 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1yy1A6 LEU 7 HD23 0.09 -0.05 -0.16 -0.04 0.89 0.74 1yy1A6 ARG 8 H -0.04 0.10 0.07 -0.55 8.46 8.03 1yy1A6 ARG 8 HA -0.08 0.10 0.33 -0.75 4.34 3.94 1yy1A6 ARG 8 HB2 -0.02 0.10 -0.09 -0.04 1.90 1.85 1yy1A6 ARG 8 HB3 -0.03 0.00 0.07 -0.04 1.80 1.80 1yy1A6 ARG 8 HG2 -0.02 0.01 0.00 -0.04 1.67 1.62 1yy1A6 ARG 8 HG3 -0.02 -0.10 -0.05 -0.04 1.67 1.46 1yy1A6 ARG 8 HD2 -0.00 0.07 -0.47 -0.04 3.22 2.78 1yy1A6 ARG 8 HD3 -0.01 0.01 -0.11 -0.04 3.22 3.07 1yy1A6 PRO 9 HA -0.06 0.14 0.13 -0.51 4.44 4.14 1yy1A6 PRO 9 HB2 0.02 0.05 0.00 -0.04 2.28 2.31 1yy1A6 PRO 9 HB3 -0.09 -0.03 0.04 -0.04 2.02 1.90 1yy1A6 PRO 9 HG2 0.00 0.04 0.12 -0.04 2.03 2.16 1yy1A6 PRO 9 HG3 -0.04 0.05 0.09 -0.04 2.03 2.09 1yy1A6 PRO 9 HD2 -0.05 0.08 0.16 -0.04 3.68 3.83 1yy1A6 PRO 9 HD3 -0.12 0.16 0.18 -0.04 3.65 3.84 1yy1A6 GLY 10 H 0.05 0.42 0.14 -0.55 8.43 8.50 1yy1A6 GLY 10 HA2 0.02 0.06 0.08 -0.51 4.01 3.66 1yy1A6 GLY 10 HA3 0.01 0.09 0.19 -0.51 4.01 3.79