============================================================================= 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 -3.485 -0.191 -6.016 -99.200 -91.000 TRP 2 1.040 1.949 4.465 -0.630 -99.200 -91.000 TRP6 2 1.020 4.282 4.113 -1.044 -99.200 -91.000 TYR 4 0.840 -1.588 4.511 4.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy1A16 HIS 2 H 0.19 0.13 -0.13 -0.55 8.41 8.06 1yy1A16 HIS 2 HA 0.06 -0.06 0.23 -0.75 4.63 4.11 1yy1A16 HIS 2 HB2 0.03 0.00 0.07 -0.04 3.26 3.33 1yy1A16 HIS 2 HB3 0.06 -0.01 0.13 -0.04 3.20 3.33 1yy1A16 HIS 2 HD2 0.05 -0.05 -0.11 -0.04 6.97 6.80 1yy1A16 HIS 2 HE1 0.03 0.01 -0.01 -0.04 7.75 7.73 1yy1A16 TRP 3 H 0.26 0.30 0.18 -0.55 7.97 8.17 1yy1A16 TRP 3 HA -0.05 0.12 0.51 -0.75 4.62 4.44 1yy1A16 TRP 3 HB2 -0.01 0.10 0.10 -0.04 3.23 3.38 1yy1A16 TRP 3 HB3 0.03 -0.07 -0.32 -0.04 3.23 2.83 1yy1A16 TRP 3 HD1 0.22 -0.07 -0.20 -0.04 7.22 7.13 1yy1A16 TRP 3 HE1 0.15 -0.04 -0.12 -0.04 10.20 10.15 1yy1A16 TRP 3 HE3 -0.00 -0.02 0.10 -0.04 7.59 7.62 1yy1A16 TRP 3 HZ2 0.01 -0.03 0.02 -0.04 7.44 7.39 1yy1A16 TRP 3 HZ3 0.00 -0.01 0.06 -0.04 7.13 7.13 1yy1A16 TRP 3 HH2 0.00 -0.02 0.04 -0.04 7.19 7.17 1yy1A16 SER 4 H -0.62 0.19 0.08 -0.55 8.46 7.56 1yy1A16 SER 4 HA -0.47 0.18 0.42 -0.75 4.49 3.87 1yy1A16 SER 4 HB2 -0.49 -0.10 0.18 -0.04 3.95 3.49 1yy1A16 SER 4 HB3 -1.36 0.01 0.25 -0.04 3.93 2.79 1yy1A16 TYR 5 H -0.29 0.39 -0.03 -0.55 8.29 7.82 1yy1A16 TYR 5 HA -0.22 0.10 0.39 -0.75 4.56 4.07 1yy1A16 TYR 5 HB2 -0.04 0.04 0.06 -0.04 3.06 3.09 1yy1A16 TYR 5 HB3 -0.08 0.02 0.08 -0.04 2.98 2.96 1yy1A16 TYR 5 HD2 0.20 0.03 0.00 -0.04 7.15 7.34 1yy1A16 TYR 5 HE2 0.10 0.02 0.00 -0.04 6.85 6.94 1yy1A16 GLY 6 H -0.55 0.10 0.07 -0.55 8.43 7.51 1yy1A16 GLY 6 HA2 -0.20 0.14 0.55 -0.51 4.01 3.99 1yy1A16 GLY 6 HA3 -0.19 -0.02 0.38 -0.51 4.01 3.68 1yy1A16 LEU 7 H -0.14 0.41 -0.95 -0.55 8.37 7.15 1yy1A16 LEU 7 HA -0.07 0.12 0.36 -0.75 4.35 4.02 1yy1A16 LEU 7 HB2 -0.03 -0.07 0.15 -0.04 1.64 1.65 1yy1A16 LEU 7 HB3 -0.00 0.08 -0.13 -0.04 1.64 1.54 1yy1A16 LEU 7 HG -0.03 0.05 -0.23 -0.04 1.64 1.39 1yy1A16 LEU 7 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1yy1A16 LEU 7 HD23 0.08 -0.03 -0.12 -0.04 0.89 0.78 1yy1A16 ARG 8 H -0.05 0.08 0.08 -0.55 8.46 8.02 1yy1A16 ARG 8 HA -0.11 0.11 0.31 -0.75 4.34 3.90 1yy1A16 ARG 8 HB2 -0.03 0.02 -0.05 -0.04 1.90 1.79 1yy1A16 ARG 8 HB3 -0.04 0.07 0.08 -0.04 1.80 1.86 1yy1A16 ARG 8 HG2 -0.04 0.03 0.03 -0.04 1.67 1.65 1yy1A16 ARG 8 HG3 -0.04 -0.08 0.07 -0.04 1.67 1.57 1yy1A16 ARG 8 HD2 -0.02 0.03 0.01 -0.04 3.22 3.20 1yy1A16 ARG 8 HD3 -0.02 0.00 0.02 -0.04 3.22 3.18 1yy1A16 PRO 9 HA -0.13 -0.01 0.29 -0.51 4.44 4.08 1yy1A16 PRO 9 HB2 -0.01 0.05 -0.05 -0.04 2.28 2.23 1yy1A16 PRO 9 HB3 -0.08 -0.02 0.11 -0.04 2.02 2.00 1yy1A16 PRO 9 HG2 -0.03 0.04 0.09 -0.04 2.03 2.09 1yy1A16 PRO 9 HG3 -0.08 0.06 0.11 -0.04 2.03 2.08 1yy1A16 PRO 9 HD2 -0.06 0.09 0.21 -0.04 3.68 3.87 1yy1A16 PRO 9 HD3 -0.13 0.17 0.23 -0.04 3.65 3.88 1yy1A16 GLY 10 H 0.09 0.09 -0.12 -0.55 8.43 7.94 1yy1A16 GLY 10 HA2 0.42 0.02 0.10 -0.51 4.01 4.04 1yy1A16 GLY 10 HA3 0.10 0.20 0.50 -0.51 4.01 4.31