============================================================================= 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 -3.062 0.156 -6.292 -99.200 -91.000 TRP 2 1.040 2.029 4.555 -0.506 -99.200 -91.000 TRP6 2 1.020 4.390 4.236 -0.748 -99.200 -91.000 TYR 4 0.840 -1.834 4.326 4.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy1A15 HIS 2 H 0.18 0.13 -0.16 -0.55 8.41 8.01 1yy1A15 HIS 2 HA 0.06 -0.08 0.22 -0.75 4.63 4.08 1yy1A15 HIS 2 HB2 0.03 -0.01 0.06 -0.04 3.26 3.30 1yy1A15 HIS 2 HB3 0.05 -0.00 0.11 -0.04 3.20 3.32 1yy1A15 HIS 2 HD2 0.04 -0.04 -0.12 -0.04 6.97 6.80 1yy1A15 HIS 2 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 1yy1A15 TRP 3 H 0.22 0.29 0.17 -0.55 7.97 8.10 1yy1A15 TRP 3 HA -0.12 0.15 0.47 -0.75 4.62 4.36 1yy1A15 TRP 3 HB2 -0.04 0.10 0.10 -0.04 3.23 3.35 1yy1A15 TRP 3 HB3 0.00 -0.08 -0.33 -0.04 3.23 2.79 1yy1A15 TRP 3 HD1 0.17 -0.07 -0.21 -0.04 7.22 7.06 1yy1A15 TRP 3 HE1 0.17 -0.05 -0.12 -0.04 10.20 10.16 1yy1A15 TRP 3 HE3 -0.01 -0.03 0.09 -0.04 7.59 7.59 1yy1A15 TRP 3 HZ2 0.01 -0.04 0.02 -0.04 7.44 7.39 1yy1A15 TRP 3 HZ3 -0.00 -0.02 0.05 -0.04 7.13 7.12 1yy1A15 TRP 3 HH2 0.00 -0.03 0.04 -0.04 7.19 7.16 1yy1A15 SER 4 H -0.46 0.18 0.08 -0.55 8.46 7.71 1yy1A15 SER 4 HA -0.47 0.16 0.46 -0.75 4.49 3.88 1yy1A15 SER 4 HB2 -0.53 -0.07 0.18 -0.04 3.95 3.49 1yy1A15 SER 4 HB3 -1.34 0.02 0.24 -0.04 3.93 2.81 1yy1A15 TYR 5 H -0.29 0.39 0.06 -0.55 8.29 7.90 1yy1A15 TYR 5 HA -0.24 0.10 0.42 -0.75 4.56 4.08 1yy1A15 TYR 5 HB2 -0.04 0.04 0.08 -0.04 3.06 3.10 1yy1A15 TYR 5 HB3 -0.09 0.03 0.10 -0.04 2.98 2.97 1yy1A15 TYR 5 HD2 0.18 0.03 0.01 -0.04 7.15 7.33 1yy1A15 TYR 5 HE2 0.09 0.02 0.01 -0.04 6.85 6.93 1yy1A15 GLY 6 H -0.53 0.10 0.06 -0.55 8.43 7.51 1yy1A15 GLY 6 HA2 -0.21 0.15 0.55 -0.51 4.01 3.99 1yy1A15 GLY 6 HA3 -0.23 -0.02 0.40 -0.51 4.01 3.65 1yy1A15 LEU 7 H -0.17 0.67 -0.67 -0.55 8.37 7.65 1yy1A15 LEU 7 HA -0.08 0.07 0.28 -0.75 4.35 3.86 1yy1A15 LEU 7 HB2 -0.03 -0.12 0.17 -0.04 1.64 1.62 1yy1A15 LEU 7 HB3 -0.02 0.17 -0.00 -0.04 1.64 1.75 1yy1A15 LEU 7 HG -0.04 0.11 -0.24 -0.04 1.64 1.43 1yy1A15 LEU 7 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 1yy1A15 LEU 7 HD23 0.08 -0.05 -0.23 -0.04 0.89 0.65 1yy1A15 ARG 8 H -0.06 0.10 0.08 -0.55 8.46 8.02 1yy1A15 ARG 8 HA -0.10 0.12 0.37 -0.75 4.34 3.98 1yy1A15 ARG 8 HB2 -0.04 0.09 -0.08 -0.04 1.90 1.84 1yy1A15 ARG 8 HB3 -0.04 0.00 0.06 -0.04 1.80 1.78 1yy1A15 ARG 8 HG2 -0.03 -0.02 0.02 -0.04 1.67 1.61 1yy1A15 ARG 8 HG3 -0.03 -0.11 -0.19 -0.04 1.67 1.30 1yy1A15 ARG 8 HD2 -0.01 0.06 -0.20 -0.04 3.22 3.03 1yy1A15 ARG 8 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 1yy1A15 PRO 9 HA -0.14 0.05 0.45 -0.51 4.44 4.30 1yy1A15 PRO 9 HB2 -0.03 0.04 0.11 -0.04 2.28 2.36 1yy1A15 PRO 9 HB3 -0.12 -0.02 0.13 -0.04 2.02 1.97 1yy1A15 PRO 9 HG2 -0.03 0.04 0.13 -0.04 2.03 2.13 1yy1A15 PRO 9 HG3 -0.07 0.05 0.12 -0.04 2.03 2.09 1yy1A15 PRO 9 HD2 -0.06 0.09 0.15 -0.04 3.68 3.81 1yy1A15 PRO 9 HD3 -0.12 0.17 0.20 -0.04 3.65 3.86 1yy1A15 GLY 10 H 0.00 0.42 -0.05 -0.55 8.43 8.26 1yy1A15 GLY 10 HA2 0.16 0.07 0.02 -0.51 4.01 3.74 1yy1A15 GLY 10 HA3 0.04 0.10 0.23 -0.51 4.01 3.87