============================================================================= 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 -7.841 -0.441 2.634 -99.200 -91.000 TRP6 2 1.020 -9.831 -1.084 3.726 -99.200 -91.000 PHE 4 1.000 -1.583 -3.518 -1.351 -99.200 -91.000 TYR 8 0.840 -5.168 2.260 -1.054 -99.200 -91.000 TYR 13 0.840 4.226 0.050 1.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma5A29 LYS 1 HA -0.22 0.04 0.15 -0.75 4.32 3.53 1ma5A29 LYS 1 HB2 -0.15 0.03 -0.06 -0.04 1.87 1.64 1ma5A29 LYS 1 HB3 -0.22 0.01 0.07 -0.04 1.79 1.61 1ma5A29 LYS 1 HG2 -0.24 -0.00 0.02 -0.04 1.46 1.20 1ma5A29 LYS 1 HG3 -0.49 -0.16 0.11 -0.04 1.46 0.87 1ma5A29 LYS 1 HD2 -0.12 0.40 -0.30 -0.04 1.69 1.63 1ma5A29 LYS 1 HD3 -0.12 -0.02 -0.06 -0.04 1.68 1.43 1ma5A29 LYS 1 HE2 -0.26 -0.00 0.02 -0.04 2.99 2.70 1ma5A29 LYS 1 HE3 -0.19 -0.16 0.07 -0.04 2.99 2.67 1ma5A29 TRP 2 H -0.71 0.11 0.07 -0.55 7.97 6.89 1ma5A29 TRP 2 HA -0.00 -0.00 0.32 -0.75 4.62 4.18 1ma5A29 TRP 2 HB2 0.21 0.16 0.02 -0.04 3.23 3.58 1ma5A29 TRP 2 HB3 0.08 -0.13 0.20 -0.04 3.23 3.34 1ma5A29 TRP 2 HD1 -0.16 0.09 -0.20 -0.04 7.22 6.91 1ma5A29 TRP 2 HE1 -0.09 -0.03 -0.04 -0.04 10.20 10.00 1ma5A29 TRP 2 HE3 0.01 -0.03 0.06 -0.04 7.59 7.59 1ma5A29 TRP 2 HZ2 0.00 -0.01 0.00 -0.04 7.44 7.40 1ma5A29 TRP 2 HZ3 0.00 -0.01 0.02 -0.04 7.13 7.10 1ma5A29 TRP 2 HH2 0.00 -0.01 0.01 -0.04 7.19 7.16 1ma5A29 CYS 3 H 0.27 0.10 0.18 -0.55 8.50 8.51 1ma5A29 CYS 3 HA -0.01 0.05 0.42 -0.75 4.58 4.28 1ma5A29 CYS 3 HB2 -0.12 0.02 0.15 -0.04 2.97 2.98 1ma5A29 CYS 3 HB3 -0.64 0.03 0.03 -0.04 2.97 2.35 1ma5A29 PHE 4 H 0.52 0.19 -0.30 -0.55 8.34 8.20 1ma5A29 PHE 4 HA -0.19 0.12 0.42 -0.75 4.62 4.22 1ma5A29 PHE 4 HB2 0.02 -0.17 0.01 -0.04 3.15 2.97 1ma5A29 PHE 4 HB3 0.00 0.30 0.06 -0.04 3.06 3.38 1ma5A29 PHE 4 HD2 0.20 -0.02 -0.32 -0.04 7.28 7.10 1ma5A29 PHE 4 HE2 0.08 0.03 -0.11 -0.04 7.38 7.34 1ma5A29 PHE 4 HZ 0.01 0.04 -0.08 -0.04 7.32 7.26 1ma5A29 ARG 5 H -0.11 0.12 -0.00 -0.55 8.46 7.90 1ma5A29 ARG 5 HA 0.35 0.27 0.77 -0.75 4.34 4.98 1ma5A29 ARG 5 HB2 0.13 -0.11 0.08 -0.04 1.90 1.95 1ma5A29 ARG 5 HB3 0.08 0.28 0.10 -0.04 1.80 2.22 1ma5A29 ARG 5 HG2 -0.05 0.18 -0.28 -0.04 1.67 1.49 1ma5A29 ARG 5 HG3 -0.17 -0.07 -0.03 -0.04 1.67 1.35 1ma5A29 ARG 5 HD2 0.00 -0.20 0.01 -0.04 3.22 3.00 1ma5A29 ARG 5 HD3 -0.08 0.41 0.08 -0.04 3.22 3.58 1ma5A29 VAL 6 H -0.09 0.24 -0.41 -0.55 8.24 7.42 1ma5A29 VAL 6 HA -0.09 0.01 0.47 -0.75 4.13 3.76 1ma5A29 VAL 6 HB -0.37 0.07 0.10 -0.04 2.12 1.88 1ma5A29 VAL 6 HG13 -1.27 -0.03 -0.18 -0.04 0.97 -0.56 1ma5A29 VAL 6 HG23 -0.78 0.00 -0.03 -0.04 0.95 0.10 1ma5A29 CYS 7 H 0.10 0.49 0.83 -0.55 8.50 9.38 1ma5A29 CYS 7 HA 0.07 -0.04 0.09 -0.75 4.58 3.95 1ma5A29 CYS 7 HB2 -0.07 0.26 0.07 -0.04 2.97 3.19 1ma5A29 CYS 7 HB3 -0.00 -0.03 0.19 -0.04 2.97 3.09 1ma5A29 TYR 8 H 0.31 0.74 0.02 -0.55 8.29 8.80 1ma5A29 TYR 8 HA 0.03 0.02 0.22 -0.75 4.56 4.08 1ma5A29 TYR 8 HB2 0.07 -0.13 0.13 -0.04 3.06 3.09 1ma5A29 TYR 8 HB3 0.03 0.35 -0.14 -0.04 2.98 3.18 1ma5A29 TYR 8 HD2 0.08 -0.07 -0.35 -0.04 7.15 6.77 1ma5A29 TYR 8 HE2 0.11 -0.06 -0.07 -0.04 6.85 6.79 1ma5A29 ARG 9 H -0.03 0.16 0.07 -0.55 8.46 8.11 1ma5A29 ARG 9 HA -0.15 0.01 0.31 -0.75 4.34 3.76 1ma5A29 ARG 9 HB2 -0.48 0.08 -0.07 -0.04 1.90 1.39 1ma5A29 ARG 9 HB3 -0.37 0.17 0.18 -0.04 1.80 1.74 1ma5A29 ARG 9 HG2 -1.32 -0.13 -0.13 -0.04 1.67 0.05 1ma5A29 ARG 9 HG3 -0.50 0.06 -0.10 -0.04 1.67 1.08 1ma5A29 ARG 9 HD2 -0.14 -0.03 0.08 -0.04 3.22 3.09 1ma5A29 ARG 9 HD3 0.08 -0.03 0.01 -0.04 3.22 3.23 1ma5A29 GLY 10 H 0.00 -0.05 -0.74 -0.55 8.43 7.09 1ma5A29 GLY 10 HA2 -0.01 -0.03 0.30 -0.51 4.01 3.76 1ma5A29 GLY 10 HA3 -0.02 0.19 0.79 -0.51 4.01 4.46 1ma5A29 ILE 11 H 0.08 0.40 0.07 -0.55 8.25 8.24 1ma5A29 ILE 11 HA 0.06 0.10 0.53 -0.75 4.18 4.13 1ma5A29 ILE 11 HB 0.06 -0.11 0.23 -0.04 1.89 2.03 1ma5A29 ILE 11 HG12 0.16 0.19 -0.20 -0.04 1.49 1.61 1ma5A29 ILE 11 HG13 0.11 -0.00 -0.00 -0.04 1.21 1.27 1ma5A29 ILE 11 HG23 0.04 0.01 -0.23 -0.04 0.93 0.71 1ma5A29 ILE 11 HD13 0.12 -0.00 -0.09 -0.04 0.88 0.87 1ma5A29 CYS 12 H 0.07 0.15 0.20 -0.55 8.50 8.37 1ma5A29 CYS 12 HA 0.08 -0.07 1.10 -0.75 4.58 4.93 1ma5A29 CYS 12 HB2 0.02 -0.01 0.19 -0.04 2.97 3.13 1ma5A29 CYS 12 HB3 0.01 0.06 0.02 -0.04 2.97 3.02 1ma5A29 TYR 13 H 0.08 0.01 0.44 -0.55 8.29 8.27 1ma5A29 TYR 13 HA 0.01 0.21 0.77 -0.75 4.56 4.79 1ma5A29 TYR 13 HB2 0.05 0.22 -0.41 -0.04 3.06 2.88 1ma5A29 TYR 13 HB3 -0.01 -0.10 -0.30 -0.04 2.98 2.53 1ma5A29 TYR 13 HD2 0.10 -0.05 0.03 -0.04 7.15 7.19 1ma5A29 TYR 13 HE2 0.07 0.04 0.02 -0.04 6.85 6.94 1ma5A29 ARG 14 H -0.07 0.19 0.04 -0.55 8.46 8.07 1ma5A29 ARG 14 HA 0.03 0.12 0.54 -0.75 4.34 4.28 1ma5A29 ARG 14 HB2 -0.05 0.01 0.06 -0.04 1.90 1.88 1ma5A29 ARG 14 HB3 0.00 0.01 0.16 -0.04 1.80 1.94 1ma5A29 ARG 14 HG2 -0.03 0.19 -0.02 -0.04 1.67 1.76 1ma5A29 ARG 14 HG3 -0.06 -0.13 -0.71 -0.04 1.67 0.73 1ma5A29 ARG 14 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1ma5A29 ARG 14 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 1ma5A29 ARG 15 H 0.51 0.12 -0.02 -0.55 8.46 8.52 1ma5A29 ARG 15 HA 0.26 0.05 0.43 -0.75 4.34 4.33 1ma5A29 ARG 15 HB2 0.19 -0.13 -0.30 -0.04 1.90 1.63 1ma5A29 ARG 15 HB3 0.24 0.04 -0.08 -0.04 1.80 1.96 1ma5A29 ARG 15 HG2 0.12 -0.03 0.25 -0.04 1.67 1.96 1ma5A29 ARG 15 HG3 0.07 0.12 0.13 -0.04 1.67 1.95 1ma5A29 ARG 15 HD2 0.09 -0.04 -0.02 -0.04 3.22 3.21 1ma5A29 ARG 15 HD3 0.08 0.02 0.02 -0.04 3.22 3.31 1ma5A29 CYS 16 H 0.16 0.21 0.15 -0.55 8.50 8.47 1ma5A29 CYS 16 HA 0.04 0.41 0.95 -0.75 4.58 5.22 1ma5A29 CYS 16 HB2 -1.10 0.02 -0.29 -0.04 2.97 1.55 1ma5A29 CYS 16 HB3 -0.70 -0.06 -0.09 -0.04 2.97 2.09 1ma5A29 ARG 17 H -0.06 0.37 0.15 -0.55 8.46 8.37 1ma5A29 ARG 17 HA 0.00 0.09 0.21 -0.75 4.34 3.89 1ma5A29 ARG 17 HB2 -0.01 0.06 0.12 -0.04 1.90 2.03 1ma5A29 ARG 17 HB3 -0.04 -0.01 0.12 -0.04 1.80 1.83 1ma5A29 ARG 17 HG2 -0.01 0.01 0.07 -0.04 1.67 1.70 1ma5A29 ARG 17 HG3 -0.00 0.01 0.04 -0.04 1.67 1.68 1ma5A29 ARG 17 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1ma5A29 ARG 17 HD3 -0.02 -0.01 0.04 -0.04 3.22 3.19