============================================================================= 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 -1.510 -7.867 11.421 -99.200 -91.000 TRP6 2 1.020 0.437 -9.075 10.858 -99.200 -91.000 PHE 4 1.000 -6.680 -3.811 3.076 -99.200 -91.000 TYR 8 0.840 -4.878 6.028 6.250 -99.200 -91.000 TYR 13 0.840 6.410 3.827 3.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma2A22 LYS 1 HA 0.17 -0.03 0.10 -0.75 4.32 3.80 1ma2A22 LYS 1 HB2 0.28 0.02 -0.03 -0.04 1.87 2.10 1ma2A22 LYS 1 HB3 0.33 0.03 -0.22 -0.04 1.79 1.89 1ma2A22 LYS 1 HG2 0.10 -0.05 0.07 -0.04 1.46 1.53 1ma2A22 LYS 1 HG3 0.13 0.03 0.01 -0.04 1.46 1.59 1ma2A22 LYS 1 HD2 -0.32 0.03 -0.02 -0.04 1.69 1.33 1ma2A22 LYS 1 HD3 -0.05 0.04 -0.10 -0.04 1.68 1.53 1ma2A22 LYS 1 HE2 -0.08 0.01 0.04 -0.04 2.99 2.91 1ma2A22 LYS 1 HE3 -0.42 0.01 0.03 -0.04 2.99 2.57 1ma2A22 TRP 2 H 0.26 0.11 -0.01 -0.55 7.97 7.79 1ma2A22 TRP 2 HA 0.04 0.19 0.85 -0.75 4.62 4.94 1ma2A22 TRP 2 HB2 -0.02 -0.01 0.10 -0.04 3.23 3.26 1ma2A22 TRP 2 HB3 -0.01 -0.04 0.12 -0.04 3.23 3.25 1ma2A22 TRP 2 HD1 0.02 0.07 -0.12 -0.04 7.22 7.15 1ma2A22 TRP 2 HE1 0.01 0.01 -0.01 -0.04 10.20 10.17 1ma2A22 TRP 2 HE3 -0.01 -0.03 -0.07 -0.04 7.59 7.44 1ma2A22 TRP 2 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 1ma2A22 TRP 2 HZ3 -0.00 0.02 -0.08 -0.04 7.13 7.02 1ma2A22 TRP 2 HH2 0.00 0.05 -0.01 -0.04 7.19 7.19 1ma2A22 CYS 3 H -0.05 0.27 0.04 -0.55 8.50 8.21 1ma2A22 CYS 3 HA 0.01 0.06 0.34 -0.75 4.58 4.24 1ma2A22 CYS 3 HB2 0.06 -0.14 0.14 -0.04 2.97 2.99 1ma2A22 CYS 3 HB3 -0.03 0.17 -0.06 -0.04 2.97 3.01 1ma2A22 PHE 4 H 0.15 0.35 0.38 -0.55 8.34 8.68 1ma2A22 PHE 4 HA 0.06 -0.08 0.39 -0.75 4.62 4.23 1ma2A22 PHE 4 HB2 0.08 -0.07 -0.53 -0.04 3.15 2.59 1ma2A22 PHE 4 HB3 0.05 0.12 0.00 -0.04 3.06 3.19 1ma2A22 PHE 4 HD2 0.05 -0.04 -0.05 -0.04 7.28 7.20 1ma2A22 PHE 4 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 1ma2A22 PHE 4 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.28 1ma2A22 ARG 5 H 0.38 0.05 0.10 -0.55 8.46 8.44 1ma2A22 ARG 5 HA 0.10 0.06 0.47 -0.75 4.34 4.21 1ma2A22 ARG 5 HB2 0.10 -0.07 0.13 -0.04 1.90 2.01 1ma2A22 ARG 5 HB3 0.15 -0.00 0.20 -0.04 1.80 2.11 1ma2A22 ARG 5 HG2 0.03 0.11 -0.20 -0.04 1.67 1.56 1ma2A22 ARG 5 HG3 0.03 -0.05 -0.03 -0.04 1.67 1.57 1ma2A22 ARG 5 HD2 0.03 0.01 -0.03 -0.04 3.22 3.20 1ma2A22 ARG 5 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.10 1ma2A22 VAL 6 H 0.04 0.50 0.47 -0.55 8.24 8.70 1ma2A22 VAL 6 HA -0.13 0.05 0.68 -0.75 4.13 3.98 1ma2A22 VAL 6 HB -0.14 0.06 -0.02 -0.04 2.12 1.98 1ma2A22 VAL 6 HG13 -0.46 -0.02 0.01 -0.04 0.97 0.45 1ma2A22 VAL 6 HG23 -0.29 0.04 -0.44 -0.04 0.95 0.22 1ma2A22 CYS 7 H -0.22 0.20 0.18 -0.55 8.50 8.12 1ma2A22 CYS 7 HA -0.02 0.18 1.18 -0.75 4.58 5.17 1ma2A22 CYS 7 HB2 -0.02 -0.03 -0.03 -0.04 2.97 2.85 1ma2A22 CYS 7 HB3 -0.07 -0.00 0.09 -0.04 2.97 2.94 1ma2A22 TYR 8 H 0.09 0.51 0.26 -0.55 8.29 8.60 1ma2A22 TYR 8 HA -0.01 0.26 0.94 -0.75 4.56 5.00 1ma2A22 TYR 8 HB2 -0.01 0.06 0.14 -0.04 3.06 3.21 1ma2A22 TYR 8 HB3 -0.01 -0.12 0.20 -0.04 2.98 3.00 1ma2A22 TYR 8 HD2 -0.01 -0.01 0.01 -0.04 7.15 7.10 1ma2A22 TYR 8 HE2 -0.01 0.05 -0.03 -0.04 6.85 6.81 1ma2A22 ARG 9 H 0.20 0.19 0.15 -0.55 8.46 8.45 1ma2A22 ARG 9 HA 0.05 0.11 0.35 -0.75 4.34 4.10 1ma2A22 ARG 9 HB2 0.06 -0.03 0.15 -0.04 1.90 2.04 1ma2A22 ARG 9 HB3 0.03 0.05 0.02 -0.04 1.80 1.85 1ma2A22 ARG 9 HG2 0.02 0.01 0.05 -0.04 1.67 1.71 1ma2A22 ARG 9 HG3 0.03 0.03 0.08 -0.04 1.67 1.77 1ma2A22 ARG 9 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 1ma2A22 ARG 9 HD3 0.06 -0.05 0.01 -0.04 3.22 3.19 1ma2A22 GLY 10 H 0.09 -0.09 -0.61 -0.55 8.43 7.27 1ma2A22 GLY 10 HA2 0.01 0.18 0.76 -0.51 4.01 4.45 1ma2A22 GLY 10 HA3 0.00 -0.01 0.24 -0.51 4.01 3.74 1ma2A22 ILE 11 H 0.07 0.08 0.01 -0.55 8.25 7.86 1ma2A22 ILE 11 HA 0.05 0.08 0.32 -0.75 4.18 3.87 1ma2A22 ILE 11 HB -0.02 0.36 0.15 -0.04 1.89 2.35 1ma2A22 ILE 11 HG12 0.09 0.00 -0.04 -0.04 1.49 1.50 1ma2A22 ILE 11 HG13 0.31 0.05 -0.16 -0.04 1.21 1.37 1ma2A22 ILE 11 HG23 -0.13 -0.04 -0.28 -0.04 0.93 0.44 1ma2A22 ILE 11 HD13 0.10 0.02 0.11 -0.04 0.88 1.06 1ma2A22 CYS 12 H 0.13 0.19 0.11 -0.55 8.50 8.39 1ma2A22 CYS 12 HA 0.08 0.12 1.05 -0.75 4.58 5.06 1ma2A22 CYS 12 HB2 0.05 -0.01 0.19 -0.04 2.97 3.16 1ma2A22 CYS 12 HB3 0.02 0.04 0.00 -0.04 2.97 3.00 1ma2A22 TYR 13 H 0.18 0.43 0.33 -0.55 8.29 8.68 1ma2A22 TYR 13 HA 0.01 0.15 0.87 -0.75 4.56 4.84 1ma2A22 TYR 13 HB2 0.02 0.01 -0.10 -0.04 3.06 2.95 1ma2A22 TYR 13 HB3 0.01 0.04 -0.04 -0.04 2.98 2.96 1ma2A22 TYR 13 HD2 0.00 0.01 -0.34 -0.04 7.15 6.77 1ma2A22 TYR 13 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.77 1ma2A22 ARG 14 H 0.01 0.12 -0.05 -0.55 8.46 7.98 1ma2A22 ARG 14 HA 0.08 0.22 0.34 -0.75 4.34 4.23 1ma2A22 ARG 14 HB2 0.04 0.15 -0.07 -0.04 1.90 1.98 1ma2A22 ARG 14 HB3 -0.01 -0.10 0.01 -0.04 1.80 1.67 1ma2A22 ARG 14 HG2 0.05 -0.02 -0.26 -0.04 1.67 1.40 1ma2A22 ARG 14 HG3 0.09 -0.03 -0.04 -0.04 1.67 1.65 1ma2A22 ARG 14 HD2 0.03 0.07 0.02 -0.04 3.22 3.30 1ma2A22 ARG 14 HD3 0.00 -0.10 0.06 -0.04 3.22 3.15 1ma2A22 ARG 15 H -0.02 0.13 0.07 -0.55 8.46 8.09 1ma2A22 ARG 15 HA -0.01 0.04 0.31 -0.75 4.34 3.92 1ma2A22 ARG 15 HB2 -0.05 -0.09 -0.12 -0.04 1.90 1.60 1ma2A22 ARG 15 HB3 -0.00 0.06 0.18 -0.04 1.80 2.00 1ma2A22 ARG 15 HG2 -0.04 0.02 0.01 -0.04 1.67 1.62 1ma2A22 ARG 15 HG3 -0.02 0.03 -0.01 -0.04 1.67 1.63 1ma2A22 ARG 15 HD2 -0.05 0.03 0.01 -0.04 3.22 3.18 1ma2A22 ARG 15 HD3 -0.03 0.02 0.04 -0.04 3.22 3.21 1ma2A22 CYS 16 H 0.02 0.03 -0.15 -0.55 8.50 7.85 1ma2A22 CYS 16 HA -0.08 0.10 0.53 -0.75 4.58 4.38 1ma2A22 CYS 16 HB2 0.06 -0.07 0.01 -0.04 2.97 2.93 1ma2A22 CYS 16 HB3 0.09 0.00 0.11 -0.04 2.97 3.13 1ma2A22 ARG 17 H -0.14 0.18 0.13 -0.55 8.46 8.07 1ma2A22 ARG 17 HA 0.12 0.07 0.18 -0.75 4.34 3.96 1ma2A22 ARG 17 HB2 0.04 -0.02 0.03 -0.04 1.90 1.91 1ma2A22 ARG 17 HB3 0.05 0.18 0.11 -0.04 1.80 2.09 1ma2A22 ARG 17 HG2 -0.02 0.12 -0.32 -0.04 1.67 1.41 1ma2A22 ARG 17 HG3 0.00 -0.01 -0.12 -0.04 1.67 1.50 1ma2A22 ARG 17 HD2 0.01 -0.10 -0.86 -0.04 3.22 2.23 1ma2A22 ARG 17 HD3 -0.00 -0.03 -0.23 -0.04 3.22 2.92