============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 1 0.900 -2.564 8.613 3.695 -99.200 -91.000 TYR 6 0.840 -4.941 -5.317 2.873 -99.200 -91.000 TRP 7 1.040 1.830 -1.282 3.143 -99.200 -91.000 TRP6 7 1.020 0.550 0.115 4.549 -99.200 -91.000 TRP 8 1.040 5.580 -6.614 -1.738 -99.200 -91.000 TRP6 8 1.020 6.944 -6.968 0.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m02A12 HIS 1 HA 0.12 -0.02 0.17 -0.75 4.63 4.15 1m02A12 HIS 1 HB2 0.08 -0.05 0.09 -0.04 3.26 3.33 1m02A12 HIS 1 HB3 0.13 0.03 -0.03 -0.04 3.20 3.29 1m02A12 HIS 1 HD2 0.04 -0.03 0.01 -0.04 6.97 6.95 1m02A12 HIS 1 HE1 0.02 0.03 0.02 -0.04 7.75 7.77 1m02A12 PRO 2 HA 0.11 -0.02 0.42 -0.51 4.44 4.45 1m02A12 PRO 2 HB2 0.26 -0.03 0.08 -0.04 2.28 2.55 1m02A12 PRO 2 HB3 0.13 -0.04 0.12 -0.04 2.02 2.18 1m02A12 PRO 2 HG2 0.21 -0.04 0.07 -0.04 2.03 2.23 1m02A12 PRO 2 HG3 0.12 0.08 0.09 -0.04 2.03 2.28 1m02A12 PRO 2 HD2 0.27 0.02 0.13 -0.04 3.68 4.06 1m02A12 PRO 2 HD3 0.11 0.25 0.15 -0.04 3.65 4.13 1m02A12 LEU 3 H 0.08 0.09 0.28 -0.55 8.37 8.27 1m02A12 LEU 3 HA 0.04 0.24 0.90 -0.75 4.35 4.78 1m02A12 LEU 3 HB2 0.04 0.00 0.16 -0.04 1.64 1.81 1m02A12 LEU 3 HB3 0.08 0.16 -0.03 -0.04 1.64 1.80 1m02A12 LEU 3 HG 0.07 -0.00 0.08 -0.04 1.64 1.75 1m02A12 LEU 3 HD13 0.05 -0.02 -0.22 -0.04 0.93 0.70 1m02A12 LEU 3 HD23 0.05 0.01 0.00 -0.04 0.89 0.91 1m02A12 LYS 4 H 0.05 -0.09 0.17 -0.55 8.42 7.99 1m02A12 LYS 4 HA -0.03 0.31 0.93 -0.75 4.32 4.78 1m02A12 LYS 4 HB2 -0.01 0.04 0.01 -0.04 1.87 1.87 1m02A12 LYS 4 HB3 -0.02 -0.04 0.07 -0.04 1.79 1.75 1m02A12 LYS 4 HG2 -0.11 0.02 -0.03 -0.04 1.46 1.30 1m02A12 LYS 4 HG3 -0.08 0.05 0.10 -0.04 1.46 1.49 1m02A12 LYS 4 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 1m02A12 LYS 4 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1m02A12 LYS 4 HE2 -0.06 0.00 -0.00 -0.04 2.99 2.89 1m02A12 LYS 4 HE3 -0.05 0.02 0.02 -0.04 2.99 2.93 1m02A12 GLN 5 H -0.00 -0.14 0.04 -0.55 8.47 7.82 1m02A12 GLN 5 HA -0.18 0.28 0.77 -0.75 4.36 4.47 1m02A12 GLN 5 HB2 0.00 0.02 0.03 -0.04 2.15 2.17 1m02A12 GLN 5 HB3 0.07 -0.11 0.05 -0.04 2.02 1.98 1m02A12 GLN 5 HG2 0.08 0.06 -0.11 -0.04 2.40 2.39 1m02A12 GLN 5 HG3 0.01 0.07 0.06 -0.04 2.39 2.49 1m02A12 GLN 5 HE21 0.20 -0.03 -0.10 -0.04 6.97 7.00 1m02A12 GLN 5 HE22 0.13 0.00 -0.03 -0.04 7.69 7.76 1m02A12 TYR 6 H 0.08 -0.09 -0.25 -0.55 8.29 7.48 1m02A12 TYR 6 HA -0.80 0.04 0.17 -0.75 4.56 3.22 1m02A12 TYR 6 HB2 -0.26 0.28 -0.06 -0.04 3.06 2.98 1m02A12 TYR 6 HB3 -0.49 -0.01 0.13 -0.04 2.98 2.56 1m02A12 TYR 6 HD2 -0.23 -0.09 -0.22 -0.04 7.15 6.57 1m02A12 TYR 6 HE2 -0.12 0.14 -0.03 -0.04 6.85 6.80 1m02A12 TRP 7 H 0.11 -0.22 -0.58 -0.55 7.97 6.74 1m02A12 TRP 7 HA 0.15 -0.08 0.15 -0.75 4.62 4.08 1m02A12 TRP 7 HB2 0.14 -0.14 -0.06 -0.04 3.23 3.12 1m02A12 TRP 7 HB3 0.12 -0.07 -0.12 -0.04 3.23 3.11 1m02A12 TRP 7 HD1 0.23 0.04 -0.36 -0.04 7.22 7.09 1m02A12 TRP 7 HE1 0.09 -0.05 -0.06 -0.04 10.20 10.14 1m02A12 TRP 7 HE3 0.10 -0.07 -0.16 -0.04 7.59 7.42 1m02A12 TRP 7 HZ2 0.01 -0.02 -0.05 -0.04 7.44 7.34 1m02A12 TRP 7 HZ3 0.05 0.04 -0.09 -0.04 7.13 7.09 1m02A12 TRP 7 HH2 -0.00 -0.01 -0.05 -0.04 7.19 7.08 1m02A12 TRP 8 H 0.62 0.04 -0.11 -0.55 7.97 7.97 1m02A12 TRP 8 HA 0.32 0.17 0.44 -0.75 4.62 4.80 1m02A12 TRP 8 HB2 0.13 0.27 -0.11 -0.04 3.23 3.48 1m02A12 TRP 8 HB3 0.12 -0.20 0.05 -0.04 3.23 3.15 1m02A12 TRP 8 HD1 0.05 -0.02 0.01 -0.04 7.22 7.22 1m02A12 TRP 8 HE1 0.04 -0.02 0.00 -0.04 10.20 10.18 1m02A12 TRP 8 HE3 0.16 0.05 -0.17 -0.04 7.59 7.60 1m02A12 TRP 8 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.40 1m02A12 TRP 8 HZ3 0.08 0.00 -0.05 -0.04 7.13 7.12 1m02A12 TRP 8 HH2 0.04 -0.02 -0.02 -0.04 7.19 7.15 1m02A12 ARG 9 H -0.09 0.06 0.13 -0.55 8.46 8.01 1m02A12 ARG 9 HA -0.52 0.10 0.50 -0.75 4.34 3.67 1m02A12 ARG 9 HB2 -0.26 -0.03 0.14 -0.04 1.90 1.70 1m02A12 ARG 9 HB3 -0.34 0.00 0.06 -0.04 1.80 1.48 1m02A12 ARG 9 HG2 -1.30 -0.04 0.10 -0.04 1.67 0.39 1m02A12 ARG 9 HG3 -0.52 -0.01 0.05 -0.04 1.67 1.15 1m02A12 ARG 9 HD2 -0.66 0.00 0.04 -0.04 3.22 2.57 1m02A12 ARG 9 HD3 -1.84 0.04 -0.02 -0.04 3.22 1.36 1m02A12 PRO 10 HA -0.05 0.13 0.37 -0.51 4.44 4.38 1m02A12 PRO 10 HB2 0.05 -0.10 0.07 -0.04 2.28 2.26 1m02A12 PRO 10 HB3 0.00 0.06 0.14 -0.04 2.02 2.18 1m02A12 PRO 10 HG2 0.09 0.03 0.04 -0.04 2.03 2.15 1m02A12 PRO 10 HG3 0.01 0.09 0.05 -0.04 2.03 2.14 1m02A12 PRO 10 HD2 0.20 -0.10 -0.04 -0.04 3.68 3.69 1m02A12 PRO 10 HD3 -0.01 0.05 0.19 -0.04 3.65 3.83 1m02A12 SER 11 H -0.05 0.02 0.10 -0.55 8.46 7.98 1m02A12 SER 11 HA -0.42 0.13 0.39 -0.75 4.49 3.84 1m02A12 SER 11 HB2 -0.14 -0.05 -0.03 -0.04 3.95 3.69 1m02A12 SER 11 HB3 -0.27 0.01 0.18 -0.04 3.93 3.81 1m02A12 ILE 12 H -0.01 -0.01 0.05 -0.55 8.25 7.73 1m02A12 ILE 12 HA -0.00 0.16 0.32 -0.75 4.18 3.91 1m02A12 ILE 12 HB 0.07 -0.01 0.11 -0.04 1.89 2.01 1m02A12 ILE 12 HG12 0.01 -0.18 0.08 -0.04 1.49 1.36 1m02A12 ILE 12 HG13 0.02 0.04 0.05 -0.04 1.21 1.27 1m02A12 ILE 12 HG23 0.01 0.03 0.06 -0.04 0.93 0.99 1m02A12 ILE 12 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.84