============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 2 1.040 -4.354 1.031 0.940 -99.200 -91.000 TRP6 2 1.020 -3.340 3.140 1.081 -99.200 -91.000 TYR 3 0.840 -7.115 4.468 2.037 -99.200 -91.000 PHE 4 1.000 -3.880 7.321 3.226 -99.200 -91.000 TYR 7 0.840 3.563 5.901 -0.661 -99.200 -91.000 TYR 8 0.840 3.278 -0.110 -2.479 -99.200 -91.000 TYR 12 0.840 -0.748 -7.870 3.436 -99.200 -91.000 TYR 13 0.840 -6.666 -2.892 -0.501 -99.200 -91.000 TYR 16 0.840 -3.985 -13.581 4.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A22 LYS 1 HA 0.20 -0.06 0.26 -0.75 4.32 3.96 1ma6A22 LYS 1 HB2 0.05 0.08 0.05 -0.04 1.87 2.01 1ma6A22 LYS 1 HB3 0.08 -0.06 0.04 -0.04 1.79 1.81 1ma6A22 LYS 1 HG2 0.11 -0.05 0.13 -0.04 1.46 1.62 1ma6A22 LYS 1 HG3 0.12 -0.00 0.05 -0.04 1.46 1.59 1ma6A22 LYS 1 HD2 0.05 -0.02 0.02 -0.04 1.69 1.69 1ma6A22 LYS 1 HD3 0.06 -0.01 0.01 -0.04 1.68 1.69 1ma6A22 LYS 1 HE2 0.04 0.11 0.04 -0.04 2.99 3.14 1ma6A22 LYS 1 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1ma6A22 TRP 2 H 0.58 0.27 0.11 -0.55 7.97 8.38 1ma6A22 TRP 2 HA -0.08 0.21 0.65 -0.75 4.62 4.65 1ma6A22 TRP 2 HB2 -1.04 0.01 0.15 -0.04 3.23 2.31 1ma6A22 TRP 2 HB3 -0.03 -0.05 0.07 -0.04 3.23 3.18 1ma6A22 TRP 2 HD1 -0.68 -0.06 0.04 -0.04 7.22 6.47 1ma6A22 TRP 2 HE1 0.11 0.02 0.00 -0.04 10.20 10.29 1ma6A22 TRP 2 HE3 0.14 -0.02 -0.01 -0.04 7.59 7.66 1ma6A22 TRP 2 HZ2 0.45 0.03 -0.03 -0.04 7.44 7.85 1ma6A22 TRP 2 HZ3 -0.40 -0.23 0.03 -0.04 7.13 6.48 1ma6A22 TRP 2 HH2 -0.60 -0.01 -0.02 -0.04 7.19 6.52 1ma6A22 TYR 3 H 0.49 0.13 -0.71 -0.55 8.29 7.64 1ma6A22 TYR 3 HA -0.01 0.12 0.13 -0.75 4.56 4.04 1ma6A22 TYR 3 HB2 -0.13 -0.10 0.23 -0.04 3.06 3.01 1ma6A22 TYR 3 HB3 -0.25 0.22 0.26 -0.04 2.98 3.17 1ma6A22 TYR 3 HD2 -1.19 -0.16 -0.44 -0.04 7.15 5.32 1ma6A22 TYR 3 HE2 -1.67 -0.03 -0.04 -0.04 6.85 5.07 1ma6A22 PHE 4 H -0.14 0.17 0.08 -0.55 8.34 7.89 1ma6A22 PHE 4 HA -0.17 0.07 0.34 -0.75 4.62 4.11 1ma6A22 PHE 4 HB2 -0.27 0.06 0.04 -0.04 3.15 2.93 1ma6A22 PHE 4 HB3 -0.68 0.02 0.11 -0.04 3.06 2.47 1ma6A22 PHE 4 HD2 -1.72 0.05 -0.10 -0.04 7.28 5.46 1ma6A22 PHE 4 HE2 -0.18 0.04 -0.03 -0.04 7.38 7.17 1ma6A22 PHE 4 HZ 0.27 0.03 -0.01 -0.04 7.32 7.57 1ma6A22 ARG 5 H -1.90 0.02 0.03 -0.55 8.46 6.06 1ma6A22 ARG 5 HA -0.08 0.13 0.58 -0.75 4.34 4.22 1ma6A22 ARG 5 HB2 0.01 -0.12 0.05 -0.04 1.90 1.80 1ma6A22 ARG 5 HB3 -0.21 0.05 0.12 -0.04 1.80 1.71 1ma6A22 ARG 5 HG2 -0.70 0.04 0.06 -0.04 1.67 1.02 1ma6A22 ARG 5 HG3 -0.74 -0.03 0.13 -0.04 1.67 0.99 1ma6A22 ARG 5 HD2 0.05 0.03 0.02 -0.04 3.22 3.28 1ma6A22 ARG 5 HD3 0.08 0.02 0.01 -0.04 3.22 3.30 1ma6A22 VAL 6 H 0.31 0.18 0.12 -0.55 8.24 8.30 1ma6A22 VAL 6 HA 0.25 -0.00 0.39 -0.75 4.13 4.01 1ma6A22 VAL 6 HB 0.17 -0.09 -0.07 -0.04 2.12 2.08 1ma6A22 VAL 6 HG13 0.07 0.07 -0.51 -0.04 0.97 0.55 1ma6A22 VAL 6 HG23 0.08 0.01 0.11 -0.04 0.95 1.11 1ma6A22 TYR 7 H 0.43 -0.12 -0.81 -0.55 8.29 7.24 1ma6A22 TYR 7 HA 0.01 0.14 0.53 -0.75 4.56 4.48 1ma6A22 TYR 7 HB2 0.01 -0.01 0.11 -0.04 3.06 3.13 1ma6A22 TYR 7 HB3 0.00 0.05 0.06 -0.04 2.98 3.06 1ma6A22 TYR 7 HD2 -0.01 -0.06 -0.03 -0.04 7.15 7.00 1ma6A22 TYR 7 HE2 -0.09 -0.02 -0.03 -0.04 6.85 6.66 1ma6A22 TYR 8 H -0.13 -0.04 -0.23 -0.55 8.29 7.35 1ma6A22 TYR 8 HA -0.45 0.19 0.83 -0.75 4.56 4.37 1ma6A22 TYR 8 HB2 -1.27 0.04 -0.05 -0.04 3.06 1.73 1ma6A22 TYR 8 HB3 -0.70 -0.07 0.02 -0.04 2.98 2.19 1ma6A22 TYR 8 HD2 -0.34 0.09 -0.13 -0.04 7.15 6.73 1ma6A22 TYR 8 HE2 -0.13 0.01 -0.15 -0.04 6.85 6.54 1ma6A22 ARG 9 H -1.65 0.05 0.08 -0.55 8.46 6.39 1ma6A22 ARG 9 HA -0.25 0.25 0.38 -0.75 4.34 3.97 1ma6A22 ARG 9 HB2 -0.25 -0.12 0.18 -0.04 1.90 1.67 1ma6A22 ARG 9 HB3 -0.44 0.06 0.11 -0.04 1.80 1.48 1ma6A22 ARG 9 HG2 -2.18 -0.04 0.05 -0.04 1.67 -0.54 1ma6A22 ARG 9 HG3 -0.47 -0.01 -0.14 -0.04 1.67 1.00 1ma6A22 ARG 9 HD2 -0.28 0.03 0.02 -0.04 3.22 2.95 1ma6A22 ARG 9 HD3 -0.32 0.02 -0.00 -0.04 3.22 2.87 1ma6A22 GLY 10 H -0.07 0.14 0.03 -0.55 8.43 7.97 1ma6A22 GLY 10 HA2 0.19 0.14 0.46 -0.51 4.01 4.29 1ma6A22 GLY 10 HA3 0.18 0.04 0.32 -0.51 4.01 4.03 1ma6A22 ILE 11 H 0.10 0.64 -0.48 -0.55 8.25 7.96 1ma6A22 ILE 11 HA -0.17 0.05 0.25 -0.75 4.18 3.56 1ma6A22 ILE 11 HB -0.51 -0.16 -0.01 -0.04 1.89 1.17 1ma6A22 ILE 11 HG12 -1.04 0.02 0.01 -0.04 1.49 0.44 1ma6A22 ILE 11 HG13 -0.70 0.03 0.04 -0.04 1.21 0.53 1ma6A22 ILE 11 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1ma6A22 ILE 11 HD13 -2.40 0.05 0.05 -0.04 0.88 -1.46 1ma6A22 TYR 12 H 0.22 -0.31 0.24 -0.55 8.29 7.89 1ma6A22 TYR 12 HA 0.04 0.07 0.40 -0.75 4.56 4.32 1ma6A22 TYR 12 HB2 0.03 0.15 0.34 -0.04 3.06 3.54 1ma6A22 TYR 12 HB3 0.02 -0.04 -0.36 -0.04 2.98 2.56 1ma6A22 TYR 12 HD2 0.06 -0.01 -0.00 -0.04 7.15 7.15 1ma6A22 TYR 12 HE2 0.13 0.00 0.03 -0.04 6.85 6.97 1ma6A22 TYR 13 H 0.39 -0.18 0.18 -0.55 8.29 8.13 1ma6A22 TYR 13 HA -0.09 0.09 0.38 -0.75 4.56 4.19 1ma6A22 TYR 13 HB2 0.11 0.08 0.07 -0.04 3.06 3.28 1ma6A22 TYR 13 HB3 0.41 -0.03 0.15 -0.04 2.98 3.46 1ma6A22 TYR 13 HD2 0.10 -0.06 -0.06 -0.04 7.15 7.08 1ma6A22 TYR 13 HE2 0.10 0.02 -0.03 -0.04 6.85 6.90 1ma6A22 ARG 14 H -1.12 0.06 -0.28 -0.55 8.46 6.56 1ma6A22 ARG 14 HA -0.38 0.25 0.82 -0.75 4.34 4.29 1ma6A22 ARG 14 HB2 -1.61 -0.08 0.00 -0.04 1.90 0.17 1ma6A22 ARG 14 HB3 -0.48 0.03 0.12 -0.04 1.80 1.43 1ma6A22 ARG 14 HG2 -0.16 -0.01 0.02 -0.04 1.67 1.48 1ma6A22 ARG 14 HG3 -0.19 0.05 0.07 -0.04 1.67 1.56 1ma6A22 ARG 14 HD2 -0.10 0.04 -0.01 -0.04 3.22 3.11 1ma6A22 ARG 14 HD3 -0.20 -0.05 -0.26 -0.04 3.22 2.67 1ma6A22 ARG 15 H -0.40 0.53 -0.43 -0.55 8.46 7.60 1ma6A22 ARG 15 HA -0.05 0.13 0.57 -0.75 4.34 4.24 1ma6A22 ARG 15 HB2 0.04 0.15 0.30 -0.04 1.90 2.35 1ma6A22 ARG 15 HB3 0.27 -0.11 0.17 -0.04 1.80 2.09 1ma6A22 ARG 15 HG2 0.20 0.10 0.03 -0.04 1.67 1.96 1ma6A22 ARG 15 HG3 0.09 -0.02 0.01 -0.04 1.67 1.72 1ma6A22 ARG 15 HD2 -0.08 -0.21 -0.24 -0.04 3.22 2.65 1ma6A22 ARG 15 HD3 0.06 0.12 -0.13 -0.04 3.22 3.24 1ma6A22 TYR 16 H 0.15 0.16 0.11 -0.55 8.29 8.15 1ma6A22 TYR 16 HA 0.16 -0.01 0.30 -0.75 4.56 4.26 1ma6A22 TYR 16 HB2 -0.12 -0.03 -0.26 -0.04 3.06 2.61 1ma6A22 TYR 16 HB3 -0.03 0.13 0.07 -0.04 2.98 3.11 1ma6A22 TYR 16 HD2 0.10 -0.00 0.05 -0.04 7.15 7.26 1ma6A22 TYR 16 HE2 0.07 -0.02 0.01 -0.04 6.85 6.88 1ma6A22 ARG 17 H 0.11 -0.09 -0.63 -0.55 8.46 7.29 1ma6A22 ARG 17 HA 0.02 -0.01 0.10 -0.75 4.34 3.70 1ma6A22 ARG 17 HB2 -0.08 0.25 -0.07 -0.04 1.90 1.96 1ma6A22 ARG 17 HB3 -0.03 -0.01 0.06 -0.04 1.80 1.77 1ma6A22 ARG 17 HG2 -0.03 -0.09 -0.27 -0.04 1.67 1.25 1ma6A22 ARG 17 HG3 -0.05 0.02 -0.08 -0.04 1.67 1.51 1ma6A22 ARG 17 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1ma6A22 ARG 17 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16