============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 1 0.840 13.729 -0.706 0.561 -99.200 -91.000 PHE 6 1.000 2.886 -10.432 4.838 -99.200 -91.000 TYR 14 0.840 5.175 10.801 -5.664 -99.200 -91.000 PHE 21 1.000 6.141 -13.721 -1.273 -99.200 -91.000 TYR 23 0.840 0.008 -9.326 1.190 -99.200 -91.000 TYR 24 0.840 -3.387 -3.654 -4.089 -99.200 -91.000 PHE 29 1.000 -7.350 11.755 1.889 -99.200 -91.000 PHE 34 1.000 4.411 9.286 2.818 -99.200 -91.000 PHE 42 1.000 -12.675 -7.210 -3.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA6 TYR 1 HA 0.01 -0.14 0.20 -0.75 4.56 3.88 2dcvA6 TYR 1 HB2 0.01 -0.04 0.07 -0.04 3.06 3.06 2dcvA6 TYR 1 HB3 0.01 0.07 -0.06 -0.04 2.98 2.96 2dcvA6 TYR 1 HD2 0.00 0.12 -0.06 -0.04 7.15 7.16 2dcvA6 TYR 1 HE2 -0.00 0.04 0.01 -0.04 6.85 6.85 2dcvA6 VAL 2 H -0.12 0.03 0.06 -0.55 8.24 7.66 2dcvA6 VAL 2 HA 0.04 0.18 0.64 -0.75 4.13 4.23 2dcvA6 VAL 2 HB -0.05 -0.11 0.16 -0.04 2.12 2.08 2dcvA6 VAL 2 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 2dcvA6 VAL 2 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 2dcvA6 SER 3 H -0.07 0.01 0.06 -0.55 8.46 7.91 2dcvA6 SER 3 HA 0.01 0.01 0.42 -0.75 4.49 4.17 2dcvA6 SER 3 HB2 -0.00 0.07 -0.01 -0.04 3.95 3.97 2dcvA6 SER 3 HB3 -0.04 -0.03 0.11 -0.04 3.93 3.93 2dcvA6 CYS 4 H 0.03 0.08 0.22 -0.55 8.50 8.29 2dcvA6 CYS 4 HA 0.10 0.21 0.53 -0.75 4.58 4.67 2dcvA6 CYS 4 HB2 0.03 0.03 -0.25 -0.04 2.97 2.74 2dcvA6 CYS 4 HB3 0.07 0.12 -0.03 -0.04 2.97 3.09 2dcvA6 LEU 5 H 0.02 0.28 0.04 -0.55 8.37 8.17 2dcvA6 LEU 5 HA 0.01 0.09 0.51 -0.75 4.35 4.20 2dcvA6 LEU 5 HB2 -0.04 -0.07 -0.03 -0.04 1.64 1.46 2dcvA6 LEU 5 HB3 -0.05 0.02 -0.11 -0.04 1.64 1.46 2dcvA6 LEU 5 HG -0.00 0.04 -0.09 -0.04 1.64 1.55 2dcvA6 LEU 5 HD13 -0.08 0.05 -0.15 -0.04 0.93 0.70 2dcvA6 LEU 5 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.79 2dcvA6 PHE 6 H 0.03 0.16 0.10 -0.55 8.34 8.07 2dcvA6 PHE 6 HA -0.48 0.16 0.79 -0.75 4.62 4.34 2dcvA6 PHE 6 HB2 -0.20 0.05 -0.04 -0.04 3.15 2.92 2dcvA6 PHE 6 HB3 -0.20 0.12 -0.05 -0.04 3.06 2.89 2dcvA6 PHE 6 HD2 -0.31 0.07 -0.03 -0.04 7.28 6.98 2dcvA6 PHE 6 HE2 -0.18 0.03 -0.02 -0.04 7.38 7.18 2dcvA6 PHE 6 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 2dcvA6 ARG 7 H -1.66 0.12 0.05 -0.55 8.46 6.42 2dcvA6 ARG 7 HA -0.28 0.05 0.32 -0.75 4.34 3.69 2dcvA6 ARG 7 HB2 -0.12 0.05 0.00 -0.04 1.90 1.79 2dcvA6 ARG 7 HB3 -0.23 -0.01 0.08 -0.04 1.80 1.60 2dcvA6 ARG 7 HG2 -0.93 0.02 0.06 -0.04 1.67 0.78 2dcvA6 ARG 7 HG3 -0.24 -0.04 0.11 -0.04 1.67 1.46 2dcvA6 ARG 7 HD2 -0.02 0.02 -0.05 -0.04 3.22 3.13 2dcvA6 ARG 7 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2dcvA6 GLY 8 H -0.10 0.29 0.30 -0.55 8.43 8.38 2dcvA6 GLY 8 HA2 -0.04 0.01 0.38 -0.51 4.01 3.85 2dcvA6 GLY 8 HA3 -0.03 0.11 0.63 -0.51 4.01 4.21 2dcvA6 ALA 9 H -0.08 0.10 0.14 -0.55 8.40 8.01 2dcvA6 ALA 9 HA -0.03 0.18 0.90 -0.75 4.34 4.64 2dcvA6 ALA 9 HB3 -0.04 0.00 -0.00 -0.04 1.41 1.33 2dcvA6 ARG 10 H -0.03 0.14 0.16 -0.55 8.46 8.18 2dcvA6 ARG 10 HA -0.05 0.22 0.85 -0.75 4.34 4.61 2dcvA6 ARG 10 HB2 -0.01 -0.03 0.16 -0.04 1.90 1.98 2dcvA6 ARG 10 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.70 2dcvA6 ARG 10 HG2 0.04 -0.00 0.02 -0.04 1.67 1.68 2dcvA6 ARG 10 HG3 -0.01 0.04 -0.05 -0.04 1.67 1.61 2dcvA6 ARG 10 HD2 0.01 -0.01 0.03 -0.04 3.22 3.20 2dcvA6 ARG 10 HD3 0.03 -0.02 0.00 -0.04 3.22 3.20 2dcvA6 CYS 11 H -0.13 0.54 0.12 -0.55 8.50 8.48 2dcvA6 CYS 11 HA -0.22 0.08 0.61 -0.75 4.58 4.29 2dcvA6 CYS 11 HB2 -0.16 0.10 -0.13 -0.04 2.97 2.74 2dcvA6 CYS 11 HB3 -0.12 0.08 -0.30 -0.04 2.97 2.59 2dcvA6 ARG 12 H -0.43 0.15 0.09 -0.55 8.46 7.72 2dcvA6 ARG 12 HA -0.43 0.07 0.97 -0.75 4.34 4.20 2dcvA6 ARG 12 HB2 -0.59 0.05 0.06 -0.04 1.90 1.38 2dcvA6 ARG 12 HB3 -2.46 -0.00 -0.00 -0.04 1.80 -0.70 2dcvA6 ARG 12 HG2 -0.32 -0.05 -0.23 -0.04 1.67 1.03 2dcvA6 ARG 12 HG3 -0.20 0.02 -0.22 -0.04 1.67 1.23 2dcvA6 ARG 12 HD2 -0.98 0.00 -0.05 -0.04 3.22 2.15 2dcvA6 ARG 12 HD3 -0.36 -0.02 -0.00 -0.04 3.22 2.80 2dcvA6 VAL 13 H -0.29 0.64 0.30 -0.55 8.24 8.34 2dcvA6 VAL 13 HA -0.21 0.07 0.36 -0.75 4.13 3.59 2dcvA6 VAL 13 HB -0.49 0.03 0.02 -0.04 2.12 1.63 2dcvA6 VAL 13 HG13 -0.20 0.04 0.05 -0.04 0.97 0.82 2dcvA6 VAL 13 HG23 -1.41 -0.02 0.16 -0.04 0.95 -0.36 2dcvA6 TYR 14 H -0.50 0.04 -0.11 -0.55 8.29 7.18 2dcvA6 TYR 14 HA -0.03 0.22 0.64 -0.75 4.56 4.63 2dcvA6 TYR 14 HB2 0.00 -0.04 0.05 -0.04 3.06 3.03 2dcvA6 TYR 14 HB3 -0.01 0.04 0.14 -0.04 2.98 3.12 2dcvA6 TYR 14 HD2 0.03 0.05 -0.05 -0.04 7.15 7.13 2dcvA6 TYR 14 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 2dcvA6 SER 15 H -0.13 0.33 -0.91 -0.55 8.46 7.20 2dcvA6 SER 15 HA -0.11 -0.05 0.33 -0.75 4.49 3.90 2dcvA6 SER 15 HB2 -0.19 -0.09 0.08 -0.04 3.95 3.72 2dcvA6 SER 15 HB3 -0.24 -0.17 0.12 -0.04 3.93 3.61 2dcvA6 GLY 16 H -0.19 -0.01 0.08 -0.55 8.43 7.76 2dcvA6 GLY 16 HA2 -0.12 0.10 0.39 -0.51 4.01 3.87 2dcvA6 GLY 16 HA3 -0.34 -0.09 0.42 -0.51 4.01 3.50 2dcvA6 ARG 17 H -0.50 0.03 0.11 -0.55 8.46 7.55 2dcvA6 ARG 17 HA -0.08 0.02 0.41 -0.75 4.34 3.94 2dcvA6 ARG 17 HB2 -0.19 -0.07 0.13 -0.04 1.90 1.73 2dcvA6 ARG 17 HB3 -0.04 0.17 -0.06 -0.04 1.80 1.83 2dcvA6 ARG 17 HG2 0.00 -0.06 0.07 -0.04 1.67 1.65 2dcvA6 ARG 17 HG3 0.09 0.13 0.06 -0.04 1.67 1.90 2dcvA6 ARG 17 HD2 0.07 0.08 -0.00 -0.04 3.22 3.32 2dcvA6 ARG 17 HD3 0.02 -0.09 0.08 -0.04 3.22 3.19 2dcvA6 SER 18 H -0.02 0.03 0.15 -0.55 8.46 8.07 2dcvA6 SER 18 HA -0.03 0.08 0.39 -0.75 4.49 4.17 2dcvA6 SER 18 HB2 0.03 0.03 0.12 -0.04 3.95 4.08 2dcvA6 SER 18 HB3 0.04 -0.09 0.21 -0.04 3.93 4.05 2dcvA6 CYS 19 H 0.02 0.01 0.09 -0.55 8.50 8.07 2dcvA6 CYS 19 HA -0.01 -0.07 0.42 -0.75 4.58 4.16 2dcvA6 CYS 19 HB2 0.07 0.16 -0.39 -0.04 2.97 2.77 2dcvA6 CYS 19 HB3 0.03 -0.00 -0.07 -0.04 2.97 2.89 2dcvA6 CYS 20 H -0.02 0.67 0.16 -0.55 8.50 8.76 2dcvA6 CYS 20 HA -0.01 0.08 0.38 -0.75 4.58 4.27 2dcvA6 CYS 20 HB2 -0.08 -0.03 -0.05 -0.04 2.97 2.76 2dcvA6 CYS 20 HB3 -0.49 -0.06 0.06 -0.04 2.97 2.44 2dcvA6 PHE 21 H -0.31 0.10 0.12 -0.55 8.34 7.70 2dcvA6 PHE 21 HA 0.10 0.04 0.45 -0.75 4.62 4.46 2dcvA6 PHE 21 HB2 0.08 0.02 0.03 -0.04 3.15 3.23 2dcvA6 PHE 21 HB3 0.07 0.03 0.14 -0.04 3.06 3.26 2dcvA6 PHE 21 HD2 0.10 0.03 0.06 -0.04 7.28 7.44 2dcvA6 PHE 21 HE2 0.10 0.01 0.03 -0.04 7.38 7.48 2dcvA6 PHE 21 HZ 0.07 0.00 0.02 -0.04 7.32 7.37 2dcvA6 GLY 22 H 0.15 0.17 0.26 -0.55 8.43 8.47 2dcvA6 GLY 22 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 2dcvA6 GLY 22 HA3 0.02 0.16 0.75 -0.51 4.01 4.43 2dcvA6 TYR 23 H 0.15 0.47 0.09 -0.55 8.29 8.45 2dcvA6 TYR 23 HA 0.06 -0.02 0.90 -0.75 4.56 4.75 2dcvA6 TYR 23 HB2 -0.11 0.09 -0.15 -0.04 3.06 2.85 2dcvA6 TYR 23 HB3 -0.13 0.00 -0.19 -0.04 2.98 2.62 2dcvA6 TYR 23 HD2 -0.21 0.03 -0.57 -0.04 7.15 6.37 2dcvA6 TYR 23 HE2 -0.25 0.00 -0.05 -0.04 6.85 6.51 2dcvA6 TYR 24 H 0.12 0.73 0.30 -0.55 8.29 8.89 2dcvA6 TYR 24 HA 0.01 0.13 0.89 -0.75 4.56 4.84 2dcvA6 TYR 24 HB2 -0.01 0.00 0.16 -0.04 3.06 3.17 2dcvA6 TYR 24 HB3 -0.00 0.00 -0.11 -0.04 2.98 2.83 2dcvA6 TYR 24 HD2 -0.03 0.03 -0.08 -0.04 7.15 7.03 2dcvA6 TYR 24 HE2 -0.02 0.07 -0.39 -0.04 6.85 6.48 2dcvA6 CYS 25 H 0.09 0.15 0.18 -0.55 8.50 8.37 2dcvA6 CYS 25 HA -0.18 0.21 0.96 -0.75 4.58 4.82 2dcvA6 CYS 25 HB2 -0.07 -0.04 -0.08 -0.04 2.97 2.74 2dcvA6 CYS 25 HB3 -0.05 0.01 -0.04 -0.04 2.97 2.85 2dcvA6 ARG 26 H -0.15 0.91 0.38 -0.55 8.46 9.04 2dcvA6 ARG 26 HA -0.03 0.08 0.82 -0.75 4.34 4.45 2dcvA6 ARG 26 HB2 -0.16 -0.01 0.00 -0.04 1.90 1.69 2dcvA6 ARG 26 HB3 -0.06 0.08 -0.01 -0.04 1.80 1.78 2dcvA6 ARG 26 HG2 0.07 0.20 -0.18 -0.04 1.67 1.72 2dcvA6 ARG 26 HG3 -0.48 -0.06 -0.28 -0.04 1.67 0.81 2dcvA6 ARG 26 HD2 0.18 -0.04 -0.09 -0.04 3.22 3.23 2dcvA6 ARG 26 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 2dcvA6 ARG 27 H -0.05 0.10 0.05 -0.55 8.46 8.01 2dcvA6 ARG 27 HA -0.11 0.10 0.29 -0.75 4.34 3.85 2dcvA6 ARG 27 HB2 -0.06 0.02 -0.02 -0.04 1.90 1.81 2dcvA6 ARG 27 HB3 -0.13 -0.12 0.01 -0.04 1.80 1.52 2dcvA6 ARG 27 HG2 -0.11 -0.00 -0.24 -0.04 1.67 1.28 2dcvA6 ARG 27 HG3 -0.10 0.00 -0.15 -0.04 1.67 1.39 2dcvA6 ARG 27 HD2 -0.08 0.04 -0.03 -0.04 3.22 3.11 2dcvA6 ARG 27 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.09 2dcvA6 ASP 28 H -0.26 0.08 0.13 -0.55 8.40 7.81 2dcvA6 ASP 28 HA -0.14 0.18 0.72 -0.75 4.63 4.64 2dcvA6 ASP 28 HB2 -0.78 -0.08 0.23 -0.04 2.71 2.04 2dcvA6 ASP 28 HB3 -0.58 0.02 0.00 -0.04 2.70 2.11 2dcvA6 PHE 29 H -0.55 0.08 0.14 -0.55 8.34 7.45 2dcvA6 PHE 29 HA -0.01 0.18 0.47 -0.75 4.62 4.51 2dcvA6 PHE 29 HB2 -0.00 0.08 -0.03 -0.04 3.15 3.16 2dcvA6 PHE 29 HB3 -0.01 0.13 -0.04 -0.04 3.06 3.10 2dcvA6 PHE 29 HD2 -0.00 0.07 -0.44 -0.04 7.28 6.87 2dcvA6 PHE 29 HE2 -0.00 0.06 -0.13 -0.04 7.38 7.27 2dcvA6 PHE 29 HZ -0.01 0.00 -0.03 -0.04 7.32 7.24 2dcvA6 PRO 30 HA 0.07 -0.01 0.39 -0.51 4.44 4.38 2dcvA6 PRO 30 HB2 0.06 0.06 0.14 -0.04 2.28 2.50 2dcvA6 PRO 30 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 2dcvA6 PRO 30 HG2 0.07 0.05 0.11 -0.04 2.03 2.22 2dcvA6 PRO 30 HG3 0.05 0.06 0.09 -0.04 2.03 2.19 2dcvA6 PRO 30 HD2 0.19 0.13 0.20 -0.04 3.68 4.15 2dcvA6 PRO 30 HD3 0.09 0.14 0.13 -0.04 3.65 3.97 2dcvA6 GLY 31 H 0.07 0.04 0.39 -0.55 8.43 8.38 2dcvA6 GLY 31 HA2 0.08 0.00 0.35 -0.51 4.01 3.93 2dcvA6 GLY 31 HA3 0.13 0.20 0.96 -0.51 4.01 4.79 2dcvA6 SER 32 H 0.01 0.03 0.31 -0.55 8.46 8.27 2dcvA6 SER 32 HA -0.02 0.22 0.93 -0.75 4.49 4.86 2dcvA6 SER 32 HB2 -0.47 0.01 0.24 -0.04 3.95 3.69 2dcvA6 SER 32 HB3 -0.71 0.08 0.15 -0.04 3.93 3.41 2dcvA6 ILE 33 H -0.06 0.07 0.25 -0.55 8.25 7.95 2dcvA6 ILE 33 HA -0.05 0.23 1.02 -0.75 4.18 4.63 2dcvA6 ILE 33 HB 0.04 0.08 -0.02 -0.04 1.89 1.95 2dcvA6 ILE 33 HG12 0.41 -0.07 -0.13 -0.04 1.49 1.66 2dcvA6 ILE 33 HG13 0.02 -0.00 0.11 -0.04 1.21 1.30 2dcvA6 ILE 33 HG23 -0.06 -0.00 0.10 -0.04 0.93 0.92 2dcvA6 ILE 33 HD13 0.18 0.02 -0.01 -0.04 0.88 1.04 2dcvA6 PHE 34 H 0.11 0.03 0.26 -0.55 8.34 8.18 2dcvA6 PHE 34 HA -0.12 0.07 0.97 -0.75 4.62 4.79 2dcvA6 PHE 34 HB2 -0.08 -0.02 0.12 -0.04 3.15 3.13 2dcvA6 PHE 34 HB3 -0.08 0.14 0.01 -0.04 3.06 3.09 2dcvA6 PHE 34 HD2 -0.06 -0.07 -0.34 -0.04 7.28 6.76 2dcvA6 PHE 34 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.30 2dcvA6 PHE 34 HZ 0.01 0.04 -0.05 -0.04 7.32 7.28 2dcvA6 GLY 35 H -0.11 0.49 0.22 -0.55 8.43 8.49 2dcvA6 GLY 35 HA2 -0.08 0.05 0.66 -0.51 4.01 4.13 2dcvA6 GLY 35 HA3 -0.10 0.21 0.44 -0.51 4.01 4.05 2dcvA6 THR 36 H -0.10 0.67 0.35 -0.55 8.28 8.66 2dcvA6 THR 36 HA -0.08 0.19 1.05 -0.75 4.39 4.79 2dcvA6 THR 36 HB -0.08 0.01 -0.02 -0.04 4.32 4.19 2dcvA6 THR 36 HG23 -0.06 0.03 0.06 -0.04 1.22 1.21 2dcvA6 CYS 37 H -0.10 0.33 0.29 -0.55 8.50 8.47 2dcvA6 CYS 37 HA -0.20 0.24 1.10 -0.75 4.58 4.97 2dcvA6 CYS 37 HB2 -0.10 -0.01 -0.17 -0.04 2.97 2.65 2dcvA6 CYS 37 HB3 -0.12 -0.09 0.03 -0.04 2.97 2.74 2dcvA6 SER 38 H -0.43 0.77 0.32 -0.55 8.46 8.58 2dcvA6 SER 38 HA -0.07 0.10 0.93 -0.75 4.49 4.70 2dcvA6 SER 38 HB2 -0.60 0.01 -0.07 -0.04 3.95 3.25 2dcvA6 SER 38 HB3 -0.10 0.02 0.02 -0.04 3.93 3.83 2dcvA6 ARG 39 H 0.01 0.12 0.15 -0.55 8.46 8.19 2dcvA6 ARG 39 HA -0.64 0.13 0.61 -0.75 4.34 3.68 2dcvA6 ARG 39 HB2 -0.38 0.12 -0.01 -0.04 1.90 1.58 2dcvA6 ARG 39 HB3 -0.31 -0.01 0.12 -0.04 1.80 1.55 2dcvA6 ARG 39 HG2 -0.00 0.00 0.10 -0.04 1.67 1.73 2dcvA6 ARG 39 HG3 0.01 -0.08 0.16 -0.04 1.67 1.72 2dcvA6 ARG 39 HD2 -0.05 -0.02 -0.11 -0.04 3.22 3.01 2dcvA6 ARG 39 HD3 -0.08 0.04 -0.03 -0.04 3.22 3.11 2dcvA6 ARG 40 H -0.15 0.54 0.18 -0.55 8.46 8.47 2dcvA6 ARG 40 HA 0.09 0.03 0.42 -0.75 4.34 4.12 2dcvA6 ARG 40 HB2 0.05 -0.05 -0.17 -0.04 1.90 1.70 2dcvA6 ARG 40 HB3 -0.06 0.01 0.16 -0.04 1.80 1.86 2dcvA6 ARG 40 HG2 -0.34 0.02 -0.03 -0.04 1.67 1.27 2dcvA6 ARG 40 HG3 -0.31 -0.01 -0.07 -0.04 1.67 1.24 2dcvA6 ARG 40 HD2 -0.06 -0.03 0.00 -0.04 3.22 3.09 2dcvA6 ARG 40 HD3 -0.12 0.02 -0.04 -0.04 3.22 3.05 2dcvA6 ASN 41 H 0.10 0.47 0.20 -0.55 8.53 8.76 2dcvA6 ASN 41 HA -0.07 0.18 0.69 -0.75 4.76 4.81 2dcvA6 ASN 41 HB2 -0.09 -0.02 -0.30 -0.04 2.88 2.44 2dcvA6 ASN 41 HB3 -0.06 -0.01 0.04 -0.04 2.79 2.72 2dcvA6 ASN 41 HD21 -0.15 -0.02 0.08 -0.04 7.03 6.89 2dcvA6 ASN 41 HD22 -0.13 -0.02 0.04 -0.04 7.74 7.59 2dcvA6 PHE 42 H 0.05 0.18 -0.07 -0.55 8.34 7.95 2dcvA6 PHE 42 HA -0.02 0.17 0.37 -0.75 4.62 4.39 2dcvA6 PHE 42 HB2 0.03 -0.02 -0.32 -0.04 3.15 2.80 2dcvA6 PHE 42 HB3 0.02 0.00 0.02 -0.04 3.06 3.07 2dcvA6 PHE 42 HD2 0.00 -0.03 0.00 -0.04 7.28 7.22 2dcvA6 PHE 42 HE2 0.00 -0.02 0.01 -0.04 7.38 7.34 2dcvA6 PHE 42 HZ 0.00 -0.02 0.01 -0.04 7.32 7.28