============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 2 1.040 1.277 -6.003 7.824 -99.200 -91.000 TRP6 2 1.020 1.852 -3.715 7.770 -99.200 -91.000 PHE 4 1.000 -4.800 -7.037 3.187 -99.200 -91.000 TYR 8 0.840 -3.902 5.455 5.819 -99.200 -91.000 TYR 13 0.840 3.016 3.283 5.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma2A10 LYS 1 HA 0.04 -0.01 0.18 -0.75 4.32 3.78 1ma2A10 LYS 1 HB2 0.04 0.03 0.05 -0.04 1.87 1.95 1ma2A10 LYS 1 HB3 0.08 -0.10 0.13 -0.04 1.79 1.85 1ma2A10 LYS 1 HG2 0.09 -0.04 -0.04 -0.04 1.46 1.42 1ma2A10 LYS 1 HG3 0.13 0.00 -0.19 -0.04 1.46 1.37 1ma2A10 LYS 1 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1ma2A10 LYS 1 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.64 1ma2A10 LYS 1 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1ma2A10 LYS 1 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1ma2A10 TRP 2 H 0.23 0.15 0.07 -0.55 7.97 7.87 1ma2A10 TRP 2 HA -0.03 0.07 0.62 -0.75 4.62 4.52 1ma2A10 TRP 2 HB2 -0.02 0.04 0.16 -0.04 3.23 3.38 1ma2A10 TRP 2 HB3 -0.02 -0.10 0.15 -0.04 3.23 3.21 1ma2A10 TRP 2 HD1 0.03 0.06 -0.05 -0.04 7.22 7.22 1ma2A10 TRP 2 HE1 0.04 0.03 -0.01 -0.04 10.20 10.22 1ma2A10 TRP 2 HE3 -0.04 -0.06 0.01 -0.04 7.59 7.46 1ma2A10 TRP 2 HZ2 -0.01 0.03 -0.01 -0.04 7.44 7.41 1ma2A10 TRP 2 HZ3 -0.19 0.01 -0.02 -0.04 7.13 6.89 1ma2A10 TRP 2 HH2 -0.15 0.02 -0.02 -0.04 7.19 7.00 1ma2A10 CYS 3 H -0.33 0.26 0.09 -0.55 8.50 7.97 1ma2A10 CYS 3 HA -0.17 -0.05 0.71 -0.75 4.58 4.31 1ma2A10 CYS 3 HB2 -0.17 0.09 -0.33 -0.04 2.97 2.53 1ma2A10 CYS 3 HB3 -0.34 0.01 0.16 -0.04 2.97 2.75 1ma2A10 PHE 4 H -0.29 -0.11 -0.01 -0.55 8.34 7.38 1ma2A10 PHE 4 HA -0.16 0.21 0.69 -0.75 4.62 4.60 1ma2A10 PHE 4 HB2 -0.48 -0.15 0.02 -0.04 3.15 2.51 1ma2A10 PHE 4 HB3 -0.25 0.15 0.07 -0.04 3.06 2.99 1ma2A10 PHE 4 HD2 -0.17 -0.05 0.07 -0.04 7.28 7.08 1ma2A10 PHE 4 HE2 -0.05 -0.02 0.04 -0.04 7.38 7.30 1ma2A10 PHE 4 HZ -0.04 -0.02 0.03 -0.04 7.32 7.25 1ma2A10 ARG 5 H -0.33 0.05 0.08 -0.55 8.46 7.71 1ma2A10 ARG 5 HA -0.18 0.02 0.24 -0.75 4.34 3.67 1ma2A10 ARG 5 HB2 -0.03 0.16 -0.26 -0.04 1.90 1.73 1ma2A10 ARG 5 HB3 0.06 0.03 -0.49 -0.04 1.80 1.37 1ma2A10 ARG 5 HG2 -0.11 -0.40 -0.65 -0.04 1.67 0.47 1ma2A10 ARG 5 HG3 0.04 0.23 -1.07 -0.04 1.67 0.84 1ma2A10 ARG 5 HD2 -0.03 0.05 -0.24 -0.04 3.22 2.97 1ma2A10 ARG 5 HD3 -0.13 0.06 -0.12 -0.04 3.22 2.99 1ma2A10 VAL 6 H 0.03 0.23 0.19 -0.55 8.24 8.13 1ma2A10 VAL 6 HA -0.14 0.07 0.42 -0.75 4.13 3.73 1ma2A10 VAL 6 HB -0.22 -0.11 -0.37 -0.04 2.12 1.38 1ma2A10 VAL 6 HG13 -0.93 -0.04 -0.20 -0.04 0.97 -0.24 1ma2A10 VAL 6 HG23 -0.15 0.01 0.13 -0.04 0.95 0.90 1ma2A10 CYS 7 H -0.24 0.16 0.16 -0.55 8.50 8.04 1ma2A10 CYS 7 HA -0.15 0.01 0.85 -0.75 4.58 4.54 1ma2A10 CYS 7 HB2 -0.10 0.01 0.12 -0.04 2.97 2.96 1ma2A10 CYS 7 HB3 -0.10 0.00 0.06 -0.04 2.97 2.90 1ma2A10 TYR 8 H -0.05 0.24 0.07 -0.55 8.29 8.01 1ma2A10 TYR 8 HA -0.00 0.22 0.90 -0.75 4.56 4.92 1ma2A10 TYR 8 HB2 -0.01 0.32 0.15 -0.04 3.06 3.47 1ma2A10 TYR 8 HB3 0.01 -0.16 0.10 -0.04 2.98 2.89 1ma2A10 TYR 8 HD2 0.10 0.02 0.04 -0.04 7.15 7.27 1ma2A10 TYR 8 HE2 0.06 -0.01 -0.05 -0.04 6.85 6.81 1ma2A10 ARG 9 H 0.16 0.21 0.13 -0.55 8.46 8.40 1ma2A10 ARG 9 HA 0.03 0.12 0.37 -0.75 4.34 4.12 1ma2A10 ARG 9 HB2 0.02 0.05 0.05 -0.04 1.90 1.99 1ma2A10 ARG 9 HB3 0.04 0.03 0.10 -0.04 1.80 1.93 1ma2A10 ARG 9 HG2 0.03 0.05 0.03 -0.04 1.67 1.73 1ma2A10 ARG 9 HG3 0.07 -0.04 0.13 -0.04 1.67 1.79 1ma2A10 ARG 9 HD2 0.02 0.11 -0.37 -0.04 3.22 2.95 1ma2A10 ARG 9 HD3 0.00 0.05 -0.04 -0.04 3.22 3.18 1ma2A10 GLY 10 H 0.08 -0.06 -0.41 -0.55 8.43 7.49 1ma2A10 GLY 10 HA2 0.01 0.22 0.79 -0.51 4.01 4.52 1ma2A10 GLY 10 HA3 0.02 0.00 0.24 -0.51 4.01 3.76 1ma2A10 ILE 11 H 0.04 -0.01 -0.25 -0.55 8.25 7.49 1ma2A10 ILE 11 HA -0.14 0.08 0.41 -0.75 4.18 3.77 1ma2A10 ILE 11 HB -0.13 0.24 0.02 -0.04 1.89 1.98 1ma2A10 ILE 11 HG12 -0.63 0.00 -0.08 -0.04 1.49 0.74 1ma2A10 ILE 11 HG13 -1.72 -0.08 -0.39 -0.04 1.21 -1.03 1ma2A10 ILE 11 HG23 0.01 -0.04 -0.11 -0.04 0.93 0.75 1ma2A10 ILE 11 HD13 -0.24 0.03 -0.05 -0.04 0.88 0.58 1ma2A10 CYS 12 H -0.16 0.21 0.08 -0.55 8.50 8.08 1ma2A10 CYS 12 HA -0.13 -0.01 1.06 -0.75 4.58 4.75 1ma2A10 CYS 12 HB2 -0.07 0.04 0.11 -0.04 2.97 3.01 1ma2A10 CYS 12 HB3 -0.07 0.03 0.20 -0.04 2.97 3.09 1ma2A10 TYR 13 H -0.09 0.46 0.26 -0.55 8.29 8.37 1ma2A10 TYR 13 HA 0.03 0.09 0.50 -0.75 4.56 4.43 1ma2A10 TYR 13 HB2 -0.01 -0.14 0.18 -0.04 3.06 3.05 1ma2A10 TYR 13 HB3 0.03 0.00 -0.06 -0.04 2.98 2.92 1ma2A10 TYR 13 HD2 0.14 0.03 0.01 -0.04 7.15 7.28 1ma2A10 TYR 13 HE2 0.15 0.01 -0.04 -0.04 6.85 6.93 1ma2A10 ARG 14 H 0.14 0.18 0.07 -0.55 8.46 8.29 1ma2A10 ARG 14 HA 0.02 0.11 0.83 -0.75 4.34 4.55 1ma2A10 ARG 14 HB2 0.02 0.01 -0.03 -0.04 1.90 1.86 1ma2A10 ARG 14 HB3 0.04 0.03 0.12 -0.04 1.80 1.95 1ma2A10 ARG 14 HG2 0.00 -0.03 -0.04 -0.04 1.67 1.56 1ma2A10 ARG 14 HG3 0.01 -0.04 -0.03 -0.04 1.67 1.57 1ma2A10 ARG 14 HD2 0.01 0.30 -0.28 -0.04 3.22 3.21 1ma2A10 ARG 14 HD3 0.00 -0.05 -0.07 -0.04 3.22 3.06 1ma2A10 ARG 15 H -0.01 0.18 0.00 -0.55 8.46 8.08 1ma2A10 ARG 15 HA -0.06 -0.18 -0.14 -0.75 4.34 3.21 1ma2A10 ARG 15 HB2 -0.02 -0.05 0.04 -0.04 1.90 1.84 1ma2A10 ARG 15 HB3 -0.04 0.03 -0.11 -0.04 1.80 1.64 1ma2A10 ARG 15 HG2 -0.06 -0.00 -0.12 -0.04 1.67 1.45 1ma2A10 ARG 15 HG3 -0.05 -0.19 -0.12 -0.04 1.67 1.27 1ma2A10 ARG 15 HD2 0.00 0.03 0.11 -0.04 3.22 3.31 1ma2A10 ARG 15 HD3 0.00 -0.08 0.02 -0.04 3.22 3.12 1ma2A10 CYS 16 H -0.11 -0.37 -0.06 -0.55 8.50 7.41 1ma2A10 CYS 16 HA 0.03 0.22 0.48 -0.75 4.58 4.55 1ma2A10 CYS 16 HB2 -0.02 0.07 -0.36 -0.04 2.97 2.62 1ma2A10 CYS 16 HB3 0.02 0.01 0.16 -0.04 2.97 3.12 1ma2A10 ARG 17 H 0.23 0.06 0.01 -0.55 8.46 8.21 1ma2A10 ARG 17 HA 0.15 0.10 0.16 -0.75 4.34 4.00 1ma2A10 ARG 17 HB2 0.27 -0.00 0.10 -0.04 1.90 2.23 1ma2A10 ARG 17 HB3 0.14 0.04 0.07 -0.04 1.80 2.01 1ma2A10 ARG 17 HG2 0.39 -0.09 -0.04 -0.04 1.67 1.89 1ma2A10 ARG 17 HG3 0.39 0.00 0.01 -0.04 1.67 2.04 1ma2A10 ARG 17 HD2 0.17 0.06 0.01 -0.04 3.22 3.42 1ma2A10 ARG 17 HD3 0.19 -0.04 -0.04 -0.04 3.22 3.28