============================================================================= 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 -4.813 8.694 4.686 -99.200 -91.000 TYR 6 0.840 -4.882 -6.545 0.404 -99.200 -91.000 TRP 7 1.040 1.085 -0.542 3.267 -99.200 -91.000 TRP6 7 1.020 -0.702 0.853 3.921 -99.200 -91.000 TRP 8 1.040 6.369 -6.530 0.783 -99.200 -91.000 TRP6 8 1.020 7.710 -5.768 2.576 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m02A11 HIS 1 HA 0.15 -0.04 0.19 -0.75 4.63 4.17 1m02A11 HIS 1 HB2 0.09 0.01 0.04 -0.04 3.26 3.37 1m02A11 HIS 1 HB3 0.08 -0.04 -0.03 -0.04 3.20 3.16 1m02A11 HIS 1 HD2 0.03 0.01 0.02 -0.04 6.97 6.98 1m02A11 HIS 1 HE1 0.03 -0.00 0.01 -0.04 7.75 7.74 1m02A11 PRO 2 HA 0.14 0.05 0.55 -0.51 4.44 4.67 1m02A11 PRO 2 HB2 0.15 -0.08 0.17 -0.04 2.28 2.47 1m02A11 PRO 2 HB3 0.13 0.05 0.10 -0.04 2.02 2.26 1m02A11 PRO 2 HG2 0.33 -0.01 0.10 -0.04 2.03 2.40 1m02A11 PRO 2 HG3 0.17 0.04 0.07 -0.04 2.03 2.27 1m02A11 PRO 2 HD2 0.29 0.26 0.07 -0.04 3.68 4.26 1m02A11 PRO 2 HD3 0.26 0.07 0.12 -0.04 3.65 4.06 1m02A11 LEU 3 H 0.09 0.46 0.21 -0.55 8.37 8.59 1m02A11 LEU 3 HA -0.59 0.12 0.52 -0.75 4.35 3.65 1m02A11 LEU 3 HB2 -0.26 0.01 0.12 -0.04 1.64 1.46 1m02A11 LEU 3 HB3 -0.09 0.08 0.04 -0.04 1.64 1.62 1m02A11 LEU 3 HG 0.03 0.07 0.13 -0.04 1.64 1.82 1m02A11 LEU 3 HD13 -0.00 -0.02 -0.24 -0.04 0.93 0.63 1m02A11 LEU 3 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1m02A11 LYS 4 H 0.01 0.06 -0.24 -0.55 8.42 7.69 1m02A11 LYS 4 HA 0.05 0.16 0.52 -0.75 4.32 4.30 1m02A11 LYS 4 HB2 -0.01 0.00 0.06 -0.04 1.87 1.88 1m02A11 LYS 4 HB3 -0.04 -0.01 0.00 -0.04 1.79 1.70 1m02A11 LYS 4 HG2 -0.18 0.04 -0.07 -0.04 1.46 1.20 1m02A11 LYS 4 HG3 -0.10 0.02 0.07 -0.04 1.46 1.41 1m02A11 LYS 4 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.62 1m02A11 LYS 4 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 1m02A11 LYS 4 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.86 1m02A11 LYS 4 HE3 -0.06 0.00 0.00 -0.04 2.99 2.90 1m02A11 GLN 5 H -0.01 0.15 -0.42 -0.55 8.47 7.64 1m02A11 GLN 5 HA -0.14 0.10 0.44 -0.75 4.36 4.01 1m02A11 GLN 5 HB2 0.05 -0.06 0.02 -0.04 2.15 2.12 1m02A11 GLN 5 HB3 0.13 0.12 -0.03 -0.04 2.02 2.20 1m02A11 GLN 5 HG2 0.11 0.05 -0.22 -0.04 2.40 2.30 1m02A11 GLN 5 HG3 0.03 -0.00 0.02 -0.04 2.39 2.40 1m02A11 GLN 5 HE21 0.09 -0.02 -0.02 -0.04 6.97 6.98 1m02A11 GLN 5 HE22 0.07 -0.01 -0.01 -0.04 7.69 7.69 1m02A11 TYR 6 H 0.06 0.09 -0.53 -0.55 8.29 7.36 1m02A11 TYR 6 HA -0.37 0.04 0.30 -0.75 4.56 3.78 1m02A11 TYR 6 HB2 -0.04 0.20 0.07 -0.04 3.06 3.25 1m02A11 TYR 6 HB3 -0.10 -0.03 0.10 -0.04 2.98 2.91 1m02A11 TYR 6 HD2 -0.14 0.05 -0.06 -0.04 7.15 6.96 1m02A11 TYR 6 HE2 -0.08 -0.05 0.03 -0.04 6.85 6.70 1m02A11 TRP 7 H -0.41 0.04 0.00 -0.55 7.97 7.06 1m02A11 TRP 7 HA 0.15 0.06 0.36 -0.75 4.62 4.44 1m02A11 TRP 7 HB2 0.12 0.06 -0.07 -0.04 3.23 3.30 1m02A11 TRP 7 HB3 0.09 -0.03 -0.05 -0.04 3.23 3.21 1m02A11 TRP 7 HD1 0.14 0.08 -0.54 -0.04 7.22 6.86 1m02A11 TRP 7 HE1 0.03 -0.01 -0.06 -0.04 10.20 10.11 1m02A11 TRP 7 HE3 0.06 0.01 -0.09 -0.04 7.59 7.53 1m02A11 TRP 7 HZ2 0.00 -0.02 -0.04 -0.04 7.44 7.35 1m02A11 TRP 7 HZ3 0.03 0.01 -0.42 -0.04 7.13 6.70 1m02A11 TRP 7 HH2 0.00 0.01 -0.11 -0.04 7.19 7.04 1m02A11 TRP 8 H 0.50 0.07 -0.07 -0.55 7.97 7.93 1m02A11 TRP 8 HA 0.25 0.12 0.51 -0.75 4.62 4.75 1m02A11 TRP 8 HB2 0.10 0.20 -0.19 -0.04 3.23 3.30 1m02A11 TRP 8 HB3 0.10 -0.14 0.12 -0.04 3.23 3.26 1m02A11 TRP 8 HD1 0.04 0.01 0.01 -0.04 7.22 7.24 1m02A11 TRP 8 HE1 0.03 -0.02 0.00 -0.04 10.20 10.17 1m02A11 TRP 8 HE3 0.12 0.04 -0.17 -0.04 7.59 7.54 1m02A11 TRP 8 HZ2 0.02 -0.02 -0.01 -0.04 7.44 7.39 1m02A11 TRP 8 HZ3 0.05 -0.00 -0.06 -0.04 7.13 7.08 1m02A11 TRP 8 HH2 0.03 -0.02 -0.03 -0.04 7.19 7.13 1m02A11 ARG 9 H -0.08 0.09 0.14 -0.55 8.46 8.06 1m02A11 ARG 9 HA -0.58 0.06 0.44 -0.75 4.34 3.51 1m02A11 ARG 9 HB2 -0.21 -0.01 0.14 -0.04 1.90 1.79 1m02A11 ARG 9 HB3 -0.30 -0.01 0.06 -0.04 1.80 1.51 1m02A11 ARG 9 HG2 -0.94 -0.03 0.12 -0.04 1.67 0.78 1m02A11 ARG 9 HG3 -0.41 -0.00 0.06 -0.04 1.67 1.27 1m02A11 ARG 9 HD2 -0.60 0.00 0.04 -0.04 3.22 2.62 1m02A11 ARG 9 HD3 -1.73 0.02 0.00 -0.04 3.22 1.47 1m02A11 PRO 10 HA -0.02 0.16 0.50 -0.51 4.44 4.56 1m02A11 PRO 10 HB2 0.04 -0.22 0.15 -0.04 2.28 2.21 1m02A11 PRO 10 HB3 0.01 0.08 0.08 -0.04 2.02 2.14 1m02A11 PRO 10 HG2 0.15 0.01 -0.08 -0.04 2.03 2.07 1m02A11 PRO 10 HG3 0.07 0.09 0.03 -0.04 2.03 2.19 1m02A11 PRO 10 HD2 0.20 -0.18 -0.06 -0.04 3.68 3.59 1m02A11 PRO 10 HD3 0.01 0.11 0.15 -0.04 3.65 3.88 1m02A11 SER 11 H -0.01 0.01 0.10 -0.55 8.46 8.02 1m02A11 SER 11 HA -0.13 0.13 0.39 -0.75 4.49 4.12 1m02A11 SER 11 HB2 -0.10 -0.05 -0.05 -0.04 3.95 3.71 1m02A11 SER 11 HB3 -0.23 0.01 0.17 -0.04 3.93 3.84 1m02A11 ILE 12 H 0.03 0.04 0.04 -0.55 8.25 7.81 1m02A11 ILE 12 HA 0.03 0.04 0.20 -0.75 4.18 3.70 1m02A11 ILE 12 HB -0.02 0.29 0.01 -0.04 1.89 2.13 1m02A11 ILE 12 HG12 0.09 -0.08 -0.30 -0.04 1.49 1.17 1m02A11 ILE 12 HG13 0.10 0.06 -0.08 -0.04 1.21 1.25 1m02A11 ILE 12 HG23 0.03 -0.00 0.05 -0.04 0.93 0.97 1m02A11 ILE 12 HD13 0.09 -0.01 -0.01 -0.04 0.88 0.92