============================================================================= 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 -5.472 0.244 0.475 -99.200 -91.000 TRP6 2 1.020 -7.512 -0.396 -0.532 -99.200 -91.000 TYR 3 0.840 -8.579 3.237 0.242 -99.200 -91.000 PHE 4 1.000 -6.340 5.036 3.282 -99.200 -91.000 TYR 7 0.840 2.663 7.184 -0.397 -99.200 -91.000 TYR 8 0.840 2.286 0.186 -1.293 -99.200 -91.000 TYR 12 0.840 -5.162 -8.269 0.415 -99.200 -91.000 TYR 13 0.840 -6.808 -0.376 6.002 -99.200 -91.000 TYR 16 0.840 -6.456 -11.159 8.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A29 LYS 1 HA 0.15 0.04 0.18 -0.75 4.32 3.93 1ma6A29 LYS 1 HB2 0.05 -0.06 -0.00 -0.04 1.87 1.82 1ma6A29 LYS 1 HB3 0.08 0.03 0.09 -0.04 1.79 1.94 1ma6A29 LYS 1 HG2 0.04 0.06 0.05 -0.04 1.46 1.58 1ma6A29 LYS 1 HG3 0.02 0.00 0.09 -0.04 1.46 1.54 1ma6A29 LYS 1 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1ma6A29 LYS 1 HD3 0.01 0.05 0.03 -0.04 1.68 1.72 1ma6A29 LYS 1 HE2 -0.01 -0.07 0.03 -0.04 2.99 2.89 1ma6A29 LYS 1 HE3 -0.02 0.04 0.02 -0.04 2.99 3.00 1ma6A29 TRP 2 H 0.22 0.19 0.05 -0.55 7.97 7.89 1ma6A29 TRP 2 HA -0.67 -0.03 0.33 -0.75 4.62 3.49 1ma6A29 TRP 2 HB2 0.18 -0.02 0.08 -0.04 3.23 3.43 1ma6A29 TRP 2 HB3 0.33 0.08 0.08 -0.04 3.23 3.68 1ma6A29 TRP 2 HD1 0.41 0.12 0.05 -0.04 7.22 7.76 1ma6A29 TRP 2 HE1 0.49 -0.21 0.14 -0.04 10.20 10.58 1ma6A29 TRP 2 HE3 -0.84 -0.01 0.06 -0.04 7.59 6.76 1ma6A29 TRP 2 HZ2 0.01 -0.11 0.06 -0.04 7.44 7.36 1ma6A29 TRP 2 HZ3 -0.33 0.07 0.02 -0.04 7.13 6.84 1ma6A29 TRP 2 HH2 -0.03 0.07 0.02 -0.04 7.19 7.21 1ma6A29 TYR 3 H -0.22 0.03 -0.02 -0.55 8.29 7.52 1ma6A29 TYR 3 HA -0.01 0.08 0.42 -0.75 4.56 4.30 1ma6A29 TYR 3 HB2 -0.38 0.02 0.12 -0.04 3.06 2.78 1ma6A29 TYR 3 HB3 -0.20 0.05 0.12 -0.04 2.98 2.91 1ma6A29 TYR 3 HD2 -0.86 0.22 -0.37 -0.04 7.15 6.10 1ma6A29 TYR 3 HE2 -1.40 0.03 -0.03 -0.04 6.85 5.40 1ma6A29 PHE 4 H -0.50 0.03 0.09 -0.55 8.34 7.42 1ma6A29 PHE 4 HA 0.00 0.04 0.38 -0.75 4.62 4.30 1ma6A29 PHE 4 HB2 -0.10 0.03 0.23 -0.04 3.15 3.28 1ma6A29 PHE 4 HB3 -0.14 -0.02 0.15 -0.04 3.06 3.01 1ma6A29 PHE 4 HD2 -0.12 0.09 -0.06 -0.04 7.28 7.16 1ma6A29 PHE 4 HE2 -0.22 -0.03 -0.02 -0.04 7.38 7.07 1ma6A29 PHE 4 HZ -0.47 -0.06 -0.01 -0.04 7.32 6.74 1ma6A29 ARG 5 H 0.18 0.88 0.42 -0.55 8.46 9.39 1ma6A29 ARG 5 HA -0.13 0.02 0.32 -0.75 4.34 3.80 1ma6A29 ARG 5 HB2 0.13 -0.15 -0.18 -0.04 1.90 1.67 1ma6A29 ARG 5 HB3 -0.08 0.09 0.23 -0.04 1.80 2.00 1ma6A29 ARG 5 HG2 0.50 0.04 -0.33 -0.04 1.67 1.83 1ma6A29 ARG 5 HG3 0.50 0.19 -0.81 -0.04 1.67 1.51 1ma6A29 ARG 5 HD2 0.52 -0.01 -0.19 -0.04 3.22 3.50 1ma6A29 ARG 5 HD3 0.64 -0.10 -0.15 -0.04 3.22 3.57 1ma6A29 VAL 6 H 0.26 0.32 -0.22 -0.55 8.24 8.05 1ma6A29 VAL 6 HA 0.22 -0.02 0.26 -0.75 4.13 3.84 1ma6A29 VAL 6 HB 0.13 0.08 0.15 -0.04 2.12 2.44 1ma6A29 VAL 6 HG13 0.09 0.09 -0.22 -0.04 0.97 0.88 1ma6A29 VAL 6 HG23 0.10 -0.02 0.11 -0.04 0.95 1.10 1ma6A29 TYR 7 H 0.56 -0.05 -0.34 -0.55 8.29 7.91 1ma6A29 TYR 7 HA 0.09 0.12 0.57 -0.75 4.56 4.59 1ma6A29 TYR 7 HB2 0.08 -0.05 0.16 -0.04 3.06 3.21 1ma6A29 TYR 7 HB3 0.09 0.28 -0.19 -0.04 2.98 3.12 1ma6A29 TYR 7 HD2 0.13 -0.07 -0.21 -0.04 7.15 6.97 1ma6A29 TYR 7 HE2 0.07 -0.03 -0.09 -0.04 6.85 6.77 1ma6A29 TYR 8 H 0.32 0.10 0.05 -0.55 8.29 8.21 1ma6A29 TYR 8 HA -0.09 0.20 0.59 -0.75 4.56 4.50 1ma6A29 TYR 8 HB2 -0.21 0.14 -0.20 -0.04 3.06 2.75 1ma6A29 TYR 8 HB3 0.21 -0.10 -0.18 -0.04 2.98 2.87 1ma6A29 TYR 8 HD2 -0.00 -0.06 -0.25 -0.04 7.15 6.80 1ma6A29 TYR 8 HE2 0.00 -0.03 -0.74 -0.04 6.85 6.04 1ma6A29 ARG 9 H -1.70 0.23 0.05 -0.55 8.46 6.50 1ma6A29 ARG 9 HA -0.17 0.19 1.02 -0.75 4.34 4.63 1ma6A29 ARG 9 HB2 -0.22 0.02 -0.01 -0.04 1.90 1.65 1ma6A29 ARG 9 HB3 -0.21 0.03 -0.09 -0.04 1.80 1.49 1ma6A29 ARG 9 HG2 -0.43 -0.03 0.04 -0.04 1.67 1.20 1ma6A29 ARG 9 HG3 -0.57 0.07 0.17 -0.04 1.67 1.29 1ma6A29 ARG 9 HD2 -0.16 -0.00 -0.02 -0.04 3.22 3.00 1ma6A29 ARG 9 HD3 -0.18 0.00 0.01 -0.04 3.22 3.01 1ma6A29 GLY 10 H -0.08 0.23 0.09 -0.55 8.43 8.12 1ma6A29 GLY 10 HA2 -0.19 -0.13 0.40 -0.51 4.01 3.58 1ma6A29 GLY 10 HA3 -0.11 0.09 0.31 -0.51 4.01 3.80 1ma6A29 ILE 11 H -0.26 -0.05 0.07 -0.55 8.25 7.47 1ma6A29 ILE 11 HA 0.30 0.27 0.60 -0.75 4.18 4.60 1ma6A29 ILE 11 HB -0.03 -0.28 0.21 -0.04 1.89 1.75 1ma6A29 ILE 11 HG12 -0.13 0.11 -0.18 -0.04 1.49 1.25 1ma6A29 ILE 11 HG13 0.35 -0.11 -0.05 -0.04 1.21 1.35 1ma6A29 ILE 11 HG23 0.33 0.03 -0.10 -0.04 0.93 1.15 1ma6A29 ILE 11 HD13 0.56 0.02 -0.06 -0.04 0.88 1.37 1ma6A29 TYR 12 H -0.42 -0.06 0.15 -0.55 8.29 7.41 1ma6A29 TYR 12 HA -0.10 -0.09 0.30 -0.75 4.56 3.92 1ma6A29 TYR 12 HB2 -0.06 0.01 -0.46 -0.04 3.06 2.52 1ma6A29 TYR 12 HB3 0.04 0.15 0.34 -0.04 2.98 3.46 1ma6A29 TYR 12 HD2 -0.06 -0.02 0.03 -0.04 7.15 7.06 1ma6A29 TYR 12 HE2 -0.06 -0.06 -0.11 -0.04 6.85 6.59 1ma6A29 TYR 13 H 0.70 -0.11 0.00 -0.55 8.29 8.34 1ma6A29 TYR 13 HA 0.24 0.19 0.32 -0.75 4.56 4.56 1ma6A29 TYR 13 HB2 0.26 0.09 0.03 -0.04 3.06 3.40 1ma6A29 TYR 13 HB3 0.65 -0.11 0.11 -0.04 2.98 3.59 1ma6A29 TYR 13 HD2 0.26 -0.02 -0.07 -0.04 7.15 7.28 1ma6A29 TYR 13 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 1ma6A29 ARG 14 H -0.12 -0.09 -0.05 -0.55 8.46 7.66 1ma6A29 ARG 14 HA -0.52 0.18 0.53 -0.75 4.34 3.78 1ma6A29 ARG 14 HB2 -0.93 -0.05 0.08 -0.04 1.90 0.96 1ma6A29 ARG 14 HB3 -0.10 -0.04 0.01 -0.04 1.80 1.63 1ma6A29 ARG 14 HG2 -0.33 0.03 0.01 -0.04 1.67 1.34 1ma6A29 ARG 14 HG3 -0.14 -0.01 -0.02 -0.04 1.67 1.46 1ma6A29 ARG 14 HD2 -0.09 -0.03 -0.28 -0.04 3.22 2.78 1ma6A29 ARG 14 HD3 -0.13 0.06 0.07 -0.04 3.22 3.18 1ma6A29 ARG 15 H -0.12 -0.15 -0.15 -0.55 8.46 7.49 1ma6A29 ARG 15 HA -0.23 -0.00 0.34 -0.75 4.34 3.70 1ma6A29 ARG 15 HB2 -2.42 0.03 0.09 -0.04 1.90 -0.43 1ma6A29 ARG 15 HB3 -0.99 0.06 -0.00 -0.04 1.80 0.82 1ma6A29 ARG 15 HG2 -0.10 -0.00 0.05 -0.04 1.67 1.58 1ma6A29 ARG 15 HG3 -0.35 -0.17 0.07 -0.04 1.67 1.18 1ma6A29 ARG 15 HD2 -0.17 0.07 -0.00 -0.04 3.22 3.08 1ma6A29 ARG 15 HD3 -0.07 0.00 0.01 -0.04 3.22 3.12 1ma6A29 TYR 16 H 0.00 0.13 0.28 -0.55 8.29 8.14 1ma6A29 TYR 16 HA 0.08 0.19 0.89 -0.75 4.56 4.96 1ma6A29 TYR 16 HB2 -0.02 0.19 -0.08 -0.04 3.06 3.11 1ma6A29 TYR 16 HB3 -0.01 -0.06 0.06 -0.04 2.98 2.93 1ma6A29 TYR 16 HD2 0.05 0.06 -0.06 -0.04 7.15 7.15 1ma6A29 TYR 16 HE2 0.04 0.01 0.00 -0.04 6.85 6.86 1ma6A29 ARG 17 H -0.67 0.19 0.05 -0.55 8.46 7.47 1ma6A29 ARG 17 HA -0.05 0.09 0.21 -0.75 4.34 3.84 1ma6A29 ARG 17 HB2 -0.44 0.01 0.11 -0.04 1.90 1.54 1ma6A29 ARG 17 HB3 -0.14 0.02 0.07 -0.04 1.80 1.72 1ma6A29 ARG 17 HG2 -0.11 0.01 0.03 -0.04 1.67 1.55 1ma6A29 ARG 17 HG3 -0.06 0.01 0.02 -0.04 1.67 1.60 1ma6A29 ARG 17 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 1ma6A29 ARG 17 HD3 -0.11 -0.06 0.01 -0.04 3.22 3.01