============================================================================= 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 4.428 -5.742 8.544 -99.200 -91.000 TRP6 2 1.020 6.212 -4.874 7.266 -99.200 -91.000 PHE 4 1.000 -5.659 -4.919 6.038 -99.200 -91.000 TYR 8 0.840 -5.378 6.386 6.863 -99.200 -91.000 TYR 13 0.840 3.990 1.853 4.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma2A12 LYS 1 HA 0.02 0.09 0.14 -0.75 4.32 3.82 1ma2A12 LYS 1 HB2 -0.44 0.06 0.01 -0.04 1.87 1.46 1ma2A12 LYS 1 HB3 -0.22 0.01 0.02 -0.04 1.79 1.57 1ma2A12 LYS 1 HG2 -0.41 -0.14 -0.03 -0.04 1.46 0.85 1ma2A12 LYS 1 HG3 -0.66 0.02 -0.15 -0.04 1.46 0.63 1ma2A12 LYS 1 HD2 -0.39 0.00 -0.03 -0.04 1.69 1.23 1ma2A12 LYS 1 HD3 -0.29 0.03 -0.02 -0.04 1.68 1.36 1ma2A12 LYS 1 HE2 -0.19 -0.07 0.02 -0.04 2.99 2.71 1ma2A12 LYS 1 HE3 -0.18 0.01 -0.00 -0.04 2.99 2.78 1ma2A12 TRP 2 H 0.15 0.26 0.08 -0.55 7.97 7.92 1ma2A12 TRP 2 HA 0.06 0.10 0.48 -0.75 4.62 4.50 1ma2A12 TRP 2 HB2 0.04 0.05 0.22 -0.04 3.23 3.50 1ma2A12 TRP 2 HB3 0.03 -0.01 0.11 -0.04 3.23 3.32 1ma2A12 TRP 2 HD1 0.02 0.03 0.05 -0.04 7.22 7.28 1ma2A12 TRP 2 HE1 0.02 0.02 0.02 -0.04 10.20 10.21 1ma2A12 TRP 2 HE3 0.08 -0.05 0.11 -0.04 7.59 7.69 1ma2A12 TRP 2 HZ2 0.03 0.02 0.00 -0.04 7.44 7.46 1ma2A12 TRP 2 HZ3 0.10 0.14 -0.04 -0.04 7.13 7.29 1ma2A12 TRP 2 HH2 0.06 0.03 -0.01 -0.04 7.19 7.23 1ma2A12 CYS 3 H 0.29 0.14 0.04 -0.55 8.50 8.43 1ma2A12 CYS 3 HA 0.13 0.21 0.73 -0.75 4.58 4.90 1ma2A12 CYS 3 HB2 0.04 -0.06 0.09 -0.04 2.97 2.99 1ma2A12 CYS 3 HB3 -0.09 0.05 0.12 -0.04 2.97 3.01 1ma2A12 PHE 4 H 0.25 0.15 -0.91 -0.55 8.34 7.28 1ma2A12 PHE 4 HA 0.06 0.17 0.82 -0.75 4.62 4.91 1ma2A12 PHE 4 HB2 0.04 -0.05 -0.10 -0.04 3.15 3.01 1ma2A12 PHE 4 HB3 0.03 0.14 -0.12 -0.04 3.06 3.07 1ma2A12 PHE 4 HD2 0.04 0.01 -0.02 -0.04 7.28 7.27 1ma2A12 PHE 4 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.32 1ma2A12 PHE 4 HZ 0.02 -0.03 -0.02 -0.04 7.32 7.26 1ma2A12 ARG 5 H 0.22 0.14 -0.11 -0.55 8.46 8.15 1ma2A12 ARG 5 HA 0.22 -0.02 0.17 -0.75 4.34 3.96 1ma2A12 ARG 5 HB2 0.12 0.17 0.02 -0.04 1.90 2.17 1ma2A12 ARG 5 HB3 0.12 0.04 0.22 -0.04 1.80 2.15 1ma2A12 ARG 5 HG2 0.12 -0.17 -0.16 -0.04 1.67 1.41 1ma2A12 ARG 5 HG3 0.15 0.07 -0.31 -0.04 1.67 1.54 1ma2A12 ARG 5 HD2 0.08 0.12 -0.35 -0.04 3.22 3.03 1ma2A12 ARG 5 HD3 0.06 -0.03 -0.17 -0.04 3.22 3.04 1ma2A12 VAL 6 H 0.10 0.07 0.26 -0.55 8.24 8.12 1ma2A12 VAL 6 HA 0.03 -0.08 0.48 -0.75 4.13 3.80 1ma2A12 VAL 6 HB 0.04 0.18 0.24 -0.04 2.12 2.54 1ma2A12 VAL 6 HG13 -0.12 -0.04 0.08 -0.04 0.97 0.86 1ma2A12 VAL 6 HG23 0.08 0.03 -0.25 -0.04 0.95 0.78 1ma2A12 CYS 7 H -0.04 0.14 0.24 -0.55 8.50 8.29 1ma2A12 CYS 7 HA 0.10 0.25 1.11 -0.75 4.58 5.29 1ma2A12 CYS 7 HB2 0.04 -0.09 0.06 -0.04 2.97 2.94 1ma2A12 CYS 7 HB3 -0.01 -0.00 0.10 -0.04 2.97 3.02 1ma2A12 TYR 8 H 0.14 1.08 0.26 -0.55 8.29 9.22 1ma2A12 TYR 8 HA 0.00 0.18 0.88 -0.75 4.56 4.86 1ma2A12 TYR 8 HB2 -0.01 0.07 0.05 -0.04 3.06 3.13 1ma2A12 TYR 8 HB3 -0.01 -0.07 0.25 -0.04 2.98 3.10 1ma2A12 TYR 8 HD2 -0.03 -0.01 -0.08 -0.04 7.15 6.99 1ma2A12 TYR 8 HE2 -0.05 0.00 -0.02 -0.04 6.85 6.74 1ma2A12 ARG 9 H 0.02 0.17 -0.15 -0.55 8.46 7.95 1ma2A12 ARG 9 HA 0.03 0.04 0.32 -0.75 4.34 3.98 1ma2A12 ARG 9 HB2 0.07 0.01 -0.34 -0.04 1.90 1.60 1ma2A12 ARG 9 HB3 0.05 0.02 0.16 -0.04 1.80 1.98 1ma2A12 ARG 9 HG2 0.02 -0.01 0.02 -0.04 1.67 1.65 1ma2A12 ARG 9 HG3 0.03 0.02 -0.01 -0.04 1.67 1.66 1ma2A12 ARG 9 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.17 1ma2A12 ARG 9 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1ma2A12 GLY 10 H 0.07 0.36 0.50 -0.55 8.43 8.81 1ma2A12 GLY 10 HA2 0.03 0.02 0.39 -0.51 4.01 3.94 1ma2A12 GLY 10 HA3 0.04 0.02 0.37 -0.51 4.01 3.92 1ma2A12 ILE 11 H 0.09 0.17 -0.74 -0.55 8.25 7.22 1ma2A12 ILE 11 HA 0.06 0.14 0.64 -0.75 4.18 4.28 1ma2A12 ILE 11 HB 0.07 0.07 -0.22 -0.04 1.89 1.77 1ma2A12 ILE 11 HG12 0.23 -0.03 -0.06 -0.04 1.49 1.60 1ma2A12 ILE 11 HG13 0.34 0.08 -0.25 -0.04 1.21 1.34 1ma2A12 ILE 11 HG23 0.10 -0.00 -0.10 -0.04 0.93 0.89 1ma2A12 ILE 11 HD13 0.05 0.03 0.13 -0.04 0.88 1.05 1ma2A12 CYS 12 H 0.06 0.22 0.12 -0.55 8.50 8.36 1ma2A12 CYS 12 HA 0.12 0.06 1.01 -0.75 4.58 5.02 1ma2A12 CYS 12 HB2 0.01 0.02 -0.01 -0.04 2.97 2.95 1ma2A12 CYS 12 HB3 0.03 0.01 -0.03 -0.04 2.97 2.94 1ma2A12 TYR 13 H 0.16 0.24 -0.09 -0.55 8.29 8.05 1ma2A12 TYR 13 HA 0.03 0.07 0.72 -0.75 4.56 4.62 1ma2A12 TYR 13 HB2 0.03 0.26 -0.10 -0.04 3.06 3.22 1ma2A12 TYR 13 HB3 0.05 -0.03 -0.01 -0.04 2.98 2.95 1ma2A12 TYR 13 HD2 0.01 -0.03 -0.27 -0.04 7.15 6.82 1ma2A12 TYR 13 HE2 -0.09 -0.05 -0.04 -0.04 6.85 6.62 1ma2A12 ARG 14 H 0.02 0.19 0.01 -0.55 8.46 8.14 1ma2A12 ARG 14 HA 0.10 0.10 0.69 -0.75 4.34 4.48 1ma2A12 ARG 14 HB2 0.04 0.02 0.16 -0.04 1.90 2.08 1ma2A12 ARG 14 HB3 0.04 0.03 -0.12 -0.04 1.80 1.71 1ma2A12 ARG 14 HG2 -0.01 -0.05 -0.10 -0.04 1.67 1.47 1ma2A12 ARG 14 HG3 0.01 0.04 0.09 -0.04 1.67 1.76 1ma2A12 ARG 14 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 1ma2A12 ARG 14 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.12 1ma2A12 ARG 15 H 0.18 0.30 0.12 -0.55 8.46 8.51 1ma2A12 ARG 15 HA 0.09 0.08 0.51 -0.75 4.34 4.26 1ma2A12 ARG 15 HB2 0.13 0.11 -0.03 -0.04 1.90 2.07 1ma2A12 ARG 15 HB3 0.06 0.10 0.07 -0.04 1.80 1.99 1ma2A12 ARG 15 HG2 0.15 -0.11 -0.04 -0.04 1.67 1.64 1ma2A12 ARG 15 HG3 0.14 0.09 -0.11 -0.04 1.67 1.74 1ma2A12 ARG 15 HD2 -0.00 -0.11 -0.38 -0.04 3.22 2.68 1ma2A12 ARG 15 HD3 -0.10 0.02 -0.08 -0.04 3.22 3.02 1ma2A12 CYS 16 H 0.09 0.17 0.11 -0.55 8.50 8.32 1ma2A12 CYS 16 HA 0.22 0.37 0.91 -0.75 4.58 5.33 1ma2A12 CYS 16 HB2 0.06 0.02 -0.04 -0.04 2.97 2.97 1ma2A12 CYS 16 HB3 0.03 -0.01 0.14 -0.04 2.97 3.08 1ma2A12 ARG 17 H 0.35 0.15 -0.07 -0.55 8.46 8.33 1ma2A12 ARG 17 HA -1.31 0.04 0.17 -0.75 4.34 2.48 1ma2A12 ARG 17 HB2 -0.20 0.23 0.05 -0.04 1.90 1.94 1ma2A12 ARG 17 HB3 -0.47 0.00 0.06 -0.04 1.80 1.35 1ma2A12 ARG 17 HG2 -0.25 -0.13 -0.29 -0.04 1.67 0.96 1ma2A12 ARG 17 HG3 -0.23 0.05 -0.15 -0.04 1.67 1.30 1ma2A12 ARG 17 HD2 -0.41 0.03 -0.02 -0.04 3.22 2.78 1ma2A12 ARG 17 HD3 -1.06 0.02 0.01 -0.04 3.22 2.14