============================================================================= 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 -4.190 -0.131 5.173 -99.200 -91.000 TRP6 2 1.020 -4.936 -1.676 3.553 -99.200 -91.000 PHE 4 1.000 0.344 -6.940 -2.500 -99.200 -91.000 TYR 8 0.840 -7.594 6.100 0.331 -99.200 -91.000 TYR 13 0.840 4.918 1.862 2.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma5A12 LYS 1 HA -0.40 0.03 0.05 -0.75 4.32 3.24 1ma5A12 LYS 1 HB2 -0.44 -0.07 -0.26 -0.04 1.87 1.05 1ma5A12 LYS 1 HB3 -1.15 0.01 -0.19 -0.04 1.79 0.41 1ma5A12 LYS 1 HG2 -0.17 -0.19 -0.21 -0.04 1.46 0.86 1ma5A12 LYS 1 HG3 -0.25 0.06 -0.25 -0.04 1.46 0.98 1ma5A12 LYS 1 HD2 -0.06 0.13 -0.52 -0.04 1.69 1.20 1ma5A12 LYS 1 HD3 -0.57 0.08 -0.15 -0.04 1.68 1.00 1ma5A12 LYS 1 HE2 -0.03 -0.07 -0.23 -0.04 2.99 2.62 1ma5A12 LYS 1 HE3 -0.79 -0.22 -0.05 -0.04 2.99 1.88 1ma5A12 TRP 2 H -0.88 0.14 -0.01 -0.55 7.97 6.67 1ma5A12 TRP 2 HA -0.10 0.04 0.32 -0.75 4.62 4.12 1ma5A12 TRP 2 HB2 -0.02 0.02 -0.06 -0.04 3.23 3.13 1ma5A12 TRP 2 HB3 -0.03 -0.01 0.09 -0.04 3.23 3.24 1ma5A12 TRP 2 HD1 0.01 0.01 0.03 -0.04 7.22 7.23 1ma5A12 TRP 2 HE1 0.08 -0.02 -0.02 -0.04 10.20 10.20 1ma5A12 TRP 2 HE3 0.02 0.01 -0.10 -0.04 7.59 7.47 1ma5A12 TRP 2 HZ2 0.04 -0.03 -0.02 -0.04 7.44 7.38 1ma5A12 TRP 2 HZ3 0.04 -0.01 -0.04 -0.04 7.13 7.07 1ma5A12 TRP 2 HH2 0.01 -0.05 -0.04 -0.04 7.19 7.07 1ma5A12 CYS 3 H -0.37 0.13 -0.58 -0.55 8.50 7.12 1ma5A12 CYS 3 HA -0.04 -0.04 0.34 -0.75 4.58 4.09 1ma5A12 CYS 3 HB2 0.25 0.20 -0.30 -0.04 2.97 3.08 1ma5A12 CYS 3 HB3 0.36 -0.06 -0.07 -0.04 2.97 3.16 1ma5A12 PHE 4 H -0.09 0.03 0.02 -0.55 8.34 7.75 1ma5A12 PHE 4 HA -0.05 -0.04 0.27 -0.75 4.62 4.04 1ma5A12 PHE 4 HB2 0.04 0.01 -0.39 -0.04 3.15 2.77 1ma5A12 PHE 4 HB3 0.01 0.07 0.12 -0.04 3.06 3.23 1ma5A12 PHE 4 HD2 0.01 -0.03 0.04 -0.04 7.28 7.26 1ma5A12 PHE 4 HE2 0.01 0.03 0.01 -0.04 7.38 7.38 1ma5A12 PHE 4 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 1ma5A12 ARG 5 H 0.30 0.08 0.14 -0.55 8.46 8.42 1ma5A12 ARG 5 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 1ma5A12 ARG 5 HB2 -0.29 0.09 0.16 -0.04 1.90 1.82 1ma5A12 ARG 5 HB3 -0.01 -0.03 0.13 -0.04 1.80 1.85 1ma5A12 ARG 5 HG2 0.03 0.07 -0.67 -0.04 1.67 1.06 1ma5A12 ARG 5 HG3 0.31 -0.00 -0.10 -0.04 1.67 1.83 1ma5A12 ARG 5 HD2 0.12 0.01 -0.03 -0.04 3.22 3.28 1ma5A12 ARG 5 HD3 0.09 0.00 0.00 -0.04 3.22 3.28 1ma5A12 VAL 6 H 0.06 -0.15 -0.44 -0.55 8.24 7.16 1ma5A12 VAL 6 HA -0.07 0.05 0.20 -0.75 4.13 3.55 1ma5A12 VAL 6 HB 0.04 -0.11 0.17 -0.04 2.12 2.18 1ma5A12 VAL 6 HG13 0.05 -0.06 -0.26 -0.04 0.97 0.66 1ma5A12 VAL 6 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.85 1ma5A12 CYS 7 H 0.02 -0.34 0.18 -0.55 8.50 7.81 1ma5A12 CYS 7 HA 0.03 0.24 0.46 -0.75 4.58 4.56 1ma5A12 CYS 7 HB2 0.02 0.09 -0.34 -0.04 2.97 2.70 1ma5A12 CYS 7 HB3 0.06 -0.02 0.10 -0.04 2.97 3.06 1ma5A12 TYR 8 H 0.07 0.32 0.13 -0.55 8.29 8.26 1ma5A12 TYR 8 HA 0.01 -0.01 0.32 -0.75 4.56 4.12 1ma5A12 TYR 8 HB2 -0.00 0.05 -0.15 -0.04 3.06 2.91 1ma5A12 TYR 8 HB3 -0.03 0.22 0.34 -0.04 2.98 3.47 1ma5A12 TYR 8 HD2 0.07 0.05 0.01 -0.04 7.15 7.24 1ma5A12 TYR 8 HE2 0.07 0.01 0.03 -0.04 6.85 6.93 1ma5A12 ARG 9 H -1.24 0.15 0.11 -0.55 8.46 6.93 1ma5A12 ARG 9 HA -0.26 0.02 0.31 -0.75 4.34 3.65 1ma5A12 ARG 9 HB2 0.23 0.01 -0.14 -0.04 1.90 1.96 1ma5A12 ARG 9 HB3 0.07 0.05 0.13 -0.04 1.80 2.00 1ma5A12 ARG 9 HG2 0.29 0.01 0.04 -0.04 1.67 1.96 1ma5A12 ARG 9 HG3 0.07 0.01 0.09 -0.04 1.67 1.80 1ma5A12 ARG 9 HD2 -0.31 -0.06 0.11 -0.04 3.22 2.92 1ma5A12 ARG 9 HD3 0.24 0.02 0.04 -0.04 3.22 3.47 1ma5A12 GLY 10 H -0.13 -0.04 -0.69 -0.55 8.43 7.02 1ma5A12 GLY 10 HA2 -0.03 0.01 0.30 -0.51 4.01 3.78 1ma5A12 GLY 10 HA3 -0.00 0.17 0.60 -0.51 4.01 4.27 1ma5A12 ILE 11 H 0.01 0.35 -0.14 -0.55 8.25 7.92 1ma5A12 ILE 11 HA -0.00 0.06 0.46 -0.75 4.18 3.94 1ma5A12 ILE 11 HB -0.00 0.02 0.13 -0.04 1.89 1.99 1ma5A12 ILE 11 HG12 -0.00 0.04 -0.09 -0.04 1.49 1.39 1ma5A12 ILE 11 HG13 0.01 0.14 -0.77 -0.04 1.21 0.55 1ma5A12 ILE 11 HG23 -0.01 0.02 0.13 -0.04 0.93 1.02 1ma5A12 ILE 11 HD13 0.06 0.06 -0.09 -0.04 0.88 0.86 1ma5A12 CYS 12 H 0.02 0.26 0.06 -0.55 8.50 8.30 1ma5A12 CYS 12 HA 0.03 -0.16 0.66 -0.75 4.58 4.36 1ma5A12 CYS 12 HB2 0.00 -0.01 -0.30 -0.04 2.97 2.63 1ma5A12 CYS 12 HB3 -0.01 0.04 0.01 -0.04 2.97 2.97 1ma5A12 TYR 13 H 0.10 -0.19 0.22 -0.55 8.29 7.87 1ma5A12 TYR 13 HA -0.05 0.23 0.84 -0.75 4.56 4.83 1ma5A12 TYR 13 HB2 -0.11 0.16 0.07 -0.04 3.06 3.15 1ma5A12 TYR 13 HB3 -0.10 -0.17 -0.01 -0.04 2.98 2.67 1ma5A12 TYR 13 HD2 -0.07 -0.18 0.00 -0.04 7.15 6.86 1ma5A12 TYR 13 HE2 -0.04 -0.02 0.05 -0.04 6.85 6.80 1ma5A12 ARG 14 H -0.02 0.19 0.15 -0.55 8.46 8.23 1ma5A12 ARG 14 HA -0.00 0.13 0.60 -0.75 4.34 4.31 1ma5A12 ARG 14 HB2 -0.07 0.01 0.09 -0.04 1.90 1.89 1ma5A12 ARG 14 HB3 -0.03 0.01 0.15 -0.04 1.80 1.89 1ma5A12 ARG 14 HG2 -0.06 0.01 -0.12 -0.04 1.67 1.45 1ma5A12 ARG 14 HG3 -0.05 0.24 -0.80 -0.04 1.67 1.02 1ma5A12 ARG 14 HD2 -0.15 0.07 -0.08 -0.04 3.22 3.01 1ma5A12 ARG 14 HD3 -0.25 -0.17 -0.11 -0.04 3.22 2.65 1ma5A12 ARG 15 H 0.18 0.10 0.02 -0.55 8.46 8.21 1ma5A12 ARG 15 HA -0.09 0.01 0.38 -0.75 4.34 3.90 1ma5A12 ARG 15 HB2 0.00 -0.03 -0.36 -0.04 1.90 1.48 1ma5A12 ARG 15 HB3 0.02 -0.07 -0.05 -0.04 1.80 1.65 1ma5A12 ARG 15 HG2 -0.06 0.05 0.30 -0.04 1.67 1.92 1ma5A12 ARG 15 HG3 -0.03 0.02 0.11 -0.04 1.67 1.72 1ma5A12 ARG 15 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 1ma5A12 ARG 15 HD3 -0.03 -0.05 -0.07 -0.04 3.22 3.02 1ma5A12 CYS 16 H -0.14 0.15 0.07 -0.55 8.50 8.04 1ma5A12 CYS 16 HA -0.11 0.26 0.55 -0.75 4.58 4.52 1ma5A12 CYS 16 HB2 -0.12 -0.31 0.20 -0.04 2.97 2.70 1ma5A12 CYS 16 HB3 -0.09 0.00 0.23 -0.04 2.97 3.07 1ma5A12 ARG 17 H 0.08 0.60 -0.13 -0.55 8.46 8.46 1ma5A12 ARG 17 HA 0.02 0.11 0.20 -0.75 4.34 3.92 1ma5A12 ARG 17 HB2 0.01 -0.01 0.03 -0.04 1.90 1.89 1ma5A12 ARG 17 HB3 0.00 0.21 0.12 -0.04 1.80 2.09 1ma5A12 ARG 17 HG2 -0.00 -0.23 -0.69 -0.04 1.67 0.71 1ma5A12 ARG 17 HG3 0.01 0.02 -0.13 -0.04 1.67 1.53 1ma5A12 ARG 17 HD2 -0.02 -0.04 -0.11 -0.04 3.22 3.01 1ma5A12 ARG 17 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12