============================================================================= 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 7.141 -12.729 5.931 -99.200 -91.000 PHE 6 1.000 2.793 -10.100 5.611 -99.200 -91.000 TYR 14 0.840 4.360 10.817 -5.438 -99.200 -91.000 PHE 21 1.000 7.536 -11.550 -5.715 -99.200 -91.000 TYR 23 0.840 -0.126 -9.611 1.040 -99.200 -91.000 TYR 24 0.840 -3.497 -4.142 -4.145 -99.200 -91.000 PHE 29 1.000 -7.325 11.706 1.162 -99.200 -91.000 PHE 34 1.000 4.449 8.997 2.967 -99.200 -91.000 PHE 42 1.000 -7.264 -15.170 -7.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA13 TYR 1 HA -0.08 -0.01 0.18 -0.75 4.56 3.89 2dcvA13 TYR 1 HB2 -0.10 -0.00 0.06 -0.04 3.06 2.98 2dcvA13 TYR 1 HB3 -0.12 0.02 -0.07 -0.04 2.98 2.77 2dcvA13 TYR 1 HD2 -0.18 -0.00 -0.01 -0.04 7.15 6.92 2dcvA13 TYR 1 HE2 -0.32 0.01 -0.00 -0.04 6.85 6.49 2dcvA13 VAL 2 H 0.05 0.20 0.12 -0.55 8.24 8.07 2dcvA13 VAL 2 HA -0.04 0.21 0.69 -0.75 4.13 4.23 2dcvA13 VAL 2 HB 0.01 -0.01 0.04 -0.04 2.12 2.12 2dcvA13 VAL 2 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 2dcvA13 VAL 2 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93 2dcvA13 SER 3 H 0.01 0.11 -0.04 -0.55 8.46 7.99 2dcvA13 SER 3 HA 0.01 0.05 0.35 -0.75 4.49 4.15 2dcvA13 SER 3 HB2 0.02 0.02 -0.03 -0.04 3.95 3.91 2dcvA13 SER 3 HB3 0.02 0.00 0.06 -0.04 3.93 3.97 2dcvA13 CYS 4 H -0.01 0.08 -0.74 -0.55 8.50 7.28 2dcvA13 CYS 4 HA 0.03 0.25 0.76 -0.75 4.58 4.86 2dcvA13 CYS 4 HB2 0.06 0.02 -0.22 -0.04 2.97 2.79 2dcvA13 CYS 4 HB3 0.07 -0.00 -0.22 -0.04 2.97 2.77 2dcvA13 LEU 5 H 0.02 0.22 0.01 -0.55 8.37 8.07 2dcvA13 LEU 5 HA -0.00 0.15 0.67 -0.75 4.35 4.41 2dcvA13 LEU 5 HB2 0.01 -0.08 0.03 -0.04 1.64 1.56 2dcvA13 LEU 5 HB3 0.00 0.03 -0.10 -0.04 1.64 1.52 2dcvA13 LEU 5 HG 0.02 0.03 -0.13 -0.04 1.64 1.51 2dcvA13 LEU 5 HD13 0.02 0.03 -0.14 -0.04 0.93 0.79 2dcvA13 LEU 5 HD23 0.02 0.03 -0.04 -0.04 0.89 0.85 2dcvA13 PHE 6 H 0.03 0.18 0.13 -0.55 8.34 8.12 2dcvA13 PHE 6 HA -0.39 0.09 0.64 -0.75 4.62 4.20 2dcvA13 PHE 6 HB2 -0.36 0.11 0.04 -0.04 3.15 2.90 2dcvA13 PHE 6 HB3 -0.21 0.07 -0.04 -0.04 3.06 2.84 2dcvA13 PHE 6 HD2 -0.35 0.06 -0.01 -0.04 7.28 6.94 2dcvA13 PHE 6 HE2 -0.14 0.01 -0.00 -0.04 7.38 7.21 2dcvA13 PHE 6 HZ 0.02 -0.00 0.00 -0.04 7.32 7.30 2dcvA13 ARG 7 H -1.81 0.10 0.06 -0.55 8.46 6.26 2dcvA13 ARG 7 HA -0.24 0.04 0.28 -0.75 4.34 3.67 2dcvA13 ARG 7 HB2 -0.18 0.04 -0.01 -0.04 1.90 1.72 2dcvA13 ARG 7 HB3 -0.30 -0.03 -0.00 -0.04 1.80 1.43 2dcvA13 ARG 7 HG2 -1.26 0.01 0.04 -0.04 1.67 0.42 2dcvA13 ARG 7 HG3 -1.17 -0.03 0.11 -0.04 1.67 0.53 2dcvA13 ARG 7 HD2 -0.09 -0.01 -0.01 -0.04 3.22 3.07 2dcvA13 ARG 7 HD3 -0.11 0.01 -0.01 -0.04 3.22 3.07 2dcvA13 GLY 8 H -0.07 0.37 0.32 -0.55 8.43 8.51 2dcvA13 GLY 8 HA2 -0.01 0.01 0.39 -0.51 4.01 3.89 2dcvA13 GLY 8 HA3 -0.02 0.12 0.68 -0.51 4.01 4.28 2dcvA13 ALA 9 H -0.02 0.03 0.17 -0.55 8.40 8.03 2dcvA13 ALA 9 HA 0.02 0.21 0.91 -0.75 4.34 4.73 2dcvA13 ALA 9 HB3 0.01 0.04 0.01 -0.04 1.41 1.42 2dcvA13 ARG 10 H 0.03 0.16 0.16 -0.55 8.46 8.26 2dcvA13 ARG 10 HA 0.06 0.29 0.95 -0.75 4.34 4.89 2dcvA13 ARG 10 HB2 0.05 -0.02 0.17 -0.04 1.90 2.06 2dcvA13 ARG 10 HB3 0.11 -0.02 0.00 -0.04 1.80 1.86 2dcvA13 ARG 10 HG2 0.03 -0.01 -0.12 -0.04 1.67 1.53 2dcvA13 ARG 10 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 2dcvA13 ARG 10 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 2dcvA13 ARG 10 HD3 0.08 0.10 0.05 -0.04 3.22 3.41 2dcvA13 CYS 11 H 0.08 0.52 0.10 -0.55 8.50 8.65 2dcvA13 CYS 11 HA 0.05 0.08 0.64 -0.75 4.58 4.60 2dcvA13 CYS 11 HB2 -0.02 0.10 -0.09 -0.04 2.97 2.93 2dcvA13 CYS 11 HB3 0.02 0.05 -0.36 -0.04 2.97 2.64 2dcvA13 ARG 12 H -0.18 0.14 0.10 -0.55 8.46 7.97 2dcvA13 ARG 12 HA -0.33 0.04 0.84 -0.75 4.34 4.13 2dcvA13 ARG 12 HB2 -0.75 -0.00 0.27 -0.04 1.90 1.37 2dcvA13 ARG 12 HB3 -2.24 0.01 0.24 -0.04 1.80 -0.23 2dcvA13 ARG 12 HG2 -0.73 0.00 0.02 -0.04 1.67 0.93 2dcvA13 ARG 12 HG3 -0.34 -0.06 -0.03 -0.04 1.67 1.19 2dcvA13 ARG 12 HD2 -0.24 -0.09 -0.17 -0.04 3.22 2.68 2dcvA13 ARG 12 HD3 -0.83 0.04 -0.03 -0.04 3.22 2.36 2dcvA13 VAL 13 H -0.44 0.26 0.07 -0.55 8.24 7.57 2dcvA13 VAL 13 HA -0.28 0.15 0.42 -0.75 4.13 3.66 2dcvA13 VAL 13 HB -0.51 0.05 0.02 -0.04 2.12 1.64 2dcvA13 VAL 13 HG13 -0.30 -0.01 -0.06 -0.04 0.97 0.56 2dcvA13 VAL 13 HG23 -1.63 0.01 0.04 -0.04 0.95 -0.67 2dcvA13 TYR 14 H -0.52 0.06 -0.03 -0.55 8.29 7.25 2dcvA13 TYR 14 HA -0.08 0.22 0.63 -0.75 4.56 4.58 2dcvA13 TYR 14 HB2 -0.11 -0.02 0.06 -0.04 3.06 2.95 2dcvA13 TYR 14 HB3 -0.06 0.03 0.16 -0.04 2.98 3.07 2dcvA13 TYR 14 HD2 -0.09 0.04 0.02 -0.04 7.15 7.08 2dcvA13 TYR 14 HE2 -0.05 0.02 0.03 -0.04 6.85 6.81 2dcvA13 SER 15 H -0.15 0.12 -0.96 -0.55 8.46 6.93 2dcvA13 SER 15 HA -0.03 -0.01 0.36 -0.75 4.49 4.05 2dcvA13 SER 15 HB2 -0.13 0.12 0.02 -0.04 3.95 3.92 2dcvA13 SER 15 HB3 -0.04 0.20 -0.14 -0.04 3.93 3.91 2dcvA13 GLY 16 H 0.00 -0.00 0.08 -0.55 8.43 7.97 2dcvA13 GLY 16 HA2 0.01 0.08 0.36 -0.51 4.01 3.95 2dcvA13 GLY 16 HA3 0.01 -0.09 0.43 -0.51 4.01 3.86 2dcvA13 ARG 17 H 0.01 0.02 0.13 -0.55 8.46 8.07 2dcvA13 ARG 17 HA 0.01 0.04 0.45 -0.75 4.34 4.08 2dcvA13 ARG 17 HB2 0.02 -0.06 0.15 -0.04 1.90 1.97 2dcvA13 ARG 17 HB3 0.03 0.11 0.05 -0.04 1.80 1.95 2dcvA13 ARG 17 HG2 0.05 0.12 0.01 -0.04 1.67 1.81 2dcvA13 ARG 17 HG3 0.02 -0.13 0.15 -0.04 1.67 1.67 2dcvA13 ARG 17 HD2 0.03 -0.03 0.04 -0.04 3.22 3.22 2dcvA13 ARG 17 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 2dcvA13 SER 18 H 0.01 0.01 0.14 -0.55 8.46 8.08 2dcvA13 SER 18 HA 0.00 0.10 0.38 -0.75 4.49 4.22 2dcvA13 SER 18 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 2dcvA13 SER 18 HB3 0.01 -0.05 0.20 -0.04 3.93 4.05 2dcvA13 CYS 19 H 0.04 -0.01 0.09 -0.55 8.50 8.06 2dcvA13 CYS 19 HA 0.03 -0.04 0.42 -0.75 4.58 4.23 2dcvA13 CYS 19 HB2 0.06 0.01 -0.23 -0.04 2.97 2.77 2dcvA13 CYS 19 HB3 0.05 -0.02 -0.06 -0.04 2.97 2.89 2dcvA13 CYS 20 H 0.03 0.56 0.16 -0.55 8.50 8.70 2dcvA13 CYS 20 HA 0.17 0.05 0.32 -0.75 4.58 4.37 2dcvA13 CYS 20 HB2 0.01 -0.03 -0.04 -0.04 2.97 2.87 2dcvA13 CYS 20 HB3 0.14 -0.08 0.06 -0.04 2.97 3.05 2dcvA13 PHE 21 H 0.43 0.11 0.10 -0.55 8.34 8.42 2dcvA13 PHE 21 HA 0.06 0.08 0.51 -0.75 4.62 4.52 2dcvA13 PHE 21 HB2 0.09 -0.02 0.19 -0.04 3.15 3.36 2dcvA13 PHE 21 HB3 0.06 0.02 0.02 -0.04 3.06 3.12 2dcvA13 PHE 21 HD2 0.04 -0.03 -0.01 -0.04 7.28 7.23 2dcvA13 PHE 21 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 2dcvA13 PHE 21 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.28 2dcvA13 GLY 22 H -0.01 0.23 0.20 -0.55 8.43 8.31 2dcvA13 GLY 22 HA2 -0.09 0.01 0.36 -0.51 4.01 3.78 2dcvA13 GLY 22 HA3 0.00 0.19 0.86 -0.51 4.01 4.55 2dcvA13 TYR 23 H 0.21 0.45 -0.26 -0.55 8.29 8.14 2dcvA13 TYR 23 HA -0.39 0.10 1.02 -0.75 4.56 4.54 2dcvA13 TYR 23 HB2 -0.12 -0.01 -0.12 -0.04 3.06 2.78 2dcvA13 TYR 23 HB3 -0.23 0.10 -0.18 -0.04 2.98 2.63 2dcvA13 TYR 23 HD2 -0.16 -0.01 -0.50 -0.04 7.15 6.44 2dcvA13 TYR 23 HE2 -0.13 0.05 -0.06 -0.04 6.85 6.67 2dcvA13 TYR 24 H -0.63 0.53 0.20 -0.55 8.29 7.85 2dcvA13 TYR 24 HA -0.00 0.17 0.93 -0.75 4.56 4.90 2dcvA13 TYR 24 HB2 -0.04 -0.04 0.10 -0.04 3.06 3.05 2dcvA13 TYR 24 HB3 -0.04 0.03 -0.04 -0.04 2.98 2.89 2dcvA13 TYR 24 HD2 -0.04 -0.05 -0.28 -0.04 7.15 6.74 2dcvA13 TYR 24 HE2 -0.04 -0.08 -0.03 -0.04 6.85 6.67 2dcvA13 CYS 25 H 0.14 0.18 0.13 -0.55 8.50 8.40 2dcvA13 CYS 25 HA 0.09 0.17 0.95 -0.75 4.58 5.03 2dcvA13 CYS 25 HB2 0.02 -0.04 -0.10 -0.04 2.97 2.80 2dcvA13 CYS 25 HB3 -0.02 0.02 0.05 -0.04 2.97 2.98 2dcvA13 ARG 26 H 0.07 0.61 0.31 -0.55 8.46 8.90 2dcvA13 ARG 26 HA -0.07 0.13 0.92 -0.75 4.34 4.56 2dcvA13 ARG 26 HB2 0.06 0.05 0.08 -0.04 1.90 2.05 2dcvA13 ARG 26 HB3 -0.01 0.08 0.04 -0.04 1.80 1.87 2dcvA13 ARG 26 HG2 -0.19 0.03 -0.22 -0.04 1.67 1.25 2dcvA13 ARG 26 HG3 0.27 -0.04 -0.14 -0.04 1.67 1.72 2dcvA13 ARG 26 HD2 -0.05 0.03 -0.02 -0.04 3.22 3.14 2dcvA13 ARG 26 HD3 -0.21 -0.01 -0.05 -0.04 3.22 2.91 2dcvA13 ARG 27 H -0.08 0.12 0.08 -0.55 8.46 8.03 2dcvA13 ARG 27 HA -0.09 0.14 0.63 -0.75 4.34 4.27 2dcvA13 ARG 27 HB2 -0.18 -0.11 0.03 -0.04 1.90 1.60 2dcvA13 ARG 27 HB3 -0.15 0.04 -0.09 -0.04 1.80 1.56 2dcvA13 ARG 27 HG2 -0.08 0.03 -0.22 -0.04 1.67 1.36 2dcvA13 ARG 27 HG3 -0.13 0.01 -0.26 -0.04 1.67 1.26 2dcvA13 ARG 27 HD2 -0.12 0.04 -0.02 -0.04 3.22 3.07 2dcvA13 ARG 27 HD3 -0.08 0.03 -0.09 -0.04 3.22 3.04 2dcvA13 ASP 28 H -0.21 0.17 0.18 -0.55 8.40 7.99 2dcvA13 ASP 28 HA 0.01 0.12 0.54 -0.75 4.63 4.54 2dcvA13 ASP 28 HB2 -0.57 -0.07 0.24 -0.04 2.71 2.27 2dcvA13 ASP 28 HB3 0.05 0.03 0.01 -0.04 2.70 2.76 2dcvA13 PHE 29 H -0.56 0.08 0.07 -0.55 8.34 7.38 2dcvA13 PHE 29 HA -0.01 0.19 0.46 -0.75 4.62 4.50 2dcvA13 PHE 29 HB2 0.00 0.08 -0.06 -0.04 3.15 3.13 2dcvA13 PHE 29 HB3 0.00 0.13 -0.04 -0.04 3.06 3.12 2dcvA13 PHE 29 HD2 0.01 0.11 -0.45 -0.04 7.28 6.91 2dcvA13 PHE 29 HE2 0.02 0.06 -0.09 -0.04 7.38 7.33 2dcvA13 PHE 29 HZ 0.02 0.00 -0.03 -0.04 7.32 7.28 2dcvA13 PRO 30 HA 0.02 -0.01 0.37 -0.51 4.44 4.31 2dcvA13 PRO 30 HB2 0.06 0.06 0.17 -0.04 2.28 2.52 2dcvA13 PRO 30 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 2dcvA13 PRO 30 HG2 0.10 0.05 0.11 -0.04 2.03 2.24 2dcvA13 PRO 30 HG3 0.05 0.06 0.09 -0.04 2.03 2.19 2dcvA13 PRO 30 HD2 0.19 0.13 0.19 -0.04 3.68 4.15 2dcvA13 PRO 30 HD3 0.08 0.14 0.13 -0.04 3.65 3.95 2dcvA13 GLY 31 H -0.02 0.03 0.43 -0.55 8.43 8.32 2dcvA13 GLY 31 HA2 0.04 0.01 0.34 -0.51 4.01 3.89 2dcvA13 GLY 31 HA3 0.11 0.21 0.96 -0.51 4.01 4.78 2dcvA13 SER 32 H -0.14 -0.02 0.30 -0.55 8.46 8.06 2dcvA13 SER 32 HA -0.18 0.25 0.94 -0.75 4.49 4.74 2dcvA13 SER 32 HB2 -1.05 0.04 0.14 -0.04 3.95 3.04 2dcvA13 SER 32 HB3 -0.35 -0.05 0.18 -0.04 3.93 3.66 2dcvA13 ILE 33 H -0.02 0.09 0.26 -0.55 8.25 8.03 2dcvA13 ILE 33 HA 0.05 0.22 0.98 -0.75 4.18 4.67 2dcvA13 ILE 33 HB 0.15 0.06 0.02 -0.04 1.89 2.08 2dcvA13 ILE 33 HG12 0.49 0.02 -0.02 -0.04 1.49 1.94 2dcvA13 ILE 33 HG13 0.20 -0.06 -0.00 -0.04 1.21 1.31 2dcvA13 ILE 33 HG23 0.25 0.00 0.07 -0.04 0.93 1.22 2dcvA13 ILE 33 HD13 0.20 0.02 0.05 -0.04 0.88 1.10 2dcvA13 PHE 34 H 0.12 0.05 0.26 -0.55 8.34 8.21 2dcvA13 PHE 34 HA -0.06 0.08 0.83 -0.75 4.62 4.72 2dcvA13 PHE 34 HB2 -0.03 -0.03 0.01 -0.04 3.15 3.06 2dcvA13 PHE 34 HB3 -0.03 0.11 -0.02 -0.04 3.06 3.08 2dcvA13 PHE 34 HD2 -0.00 -0.11 -0.33 -0.04 7.28 6.79 2dcvA13 PHE 34 HE2 0.02 0.02 -0.06 -0.04 7.38 7.32 2dcvA13 PHE 34 HZ 0.03 0.03 -0.04 -0.04 7.32 7.29 2dcvA13 GLY 35 H 0.07 0.44 0.10 -0.55 8.43 8.49 2dcvA13 GLY 35 HA2 0.01 0.04 0.71 -0.51 4.01 4.26 2dcvA13 GLY 35 HA3 -0.02 0.22 0.58 -0.51 4.01 4.28 2dcvA13 THR 36 H 0.01 0.48 0.30 -0.55 8.28 8.52 2dcvA13 THR 36 HA 0.03 0.30 1.10 -0.75 4.39 5.07 2dcvA13 THR 36 HB 0.03 -0.02 -0.03 -0.04 4.32 4.26 2dcvA13 THR 36 HG23 0.02 0.05 0.08 -0.04 1.22 1.33 2dcvA13 CYS 37 H 0.01 0.32 0.30 -0.55 8.50 8.59 2dcvA13 CYS 37 HA 0.06 0.21 0.97 -0.75 4.58 5.07 2dcvA13 CYS 37 HB2 0.00 0.00 -0.08 -0.04 2.97 2.86 2dcvA13 CYS 37 HB3 -0.04 -0.15 0.09 -0.04 2.97 2.82 2dcvA13 SER 38 H 0.08 0.50 0.29 -0.55 8.46 8.78 2dcvA13 SER 38 HA 0.00 0.11 0.94 -0.75 4.49 4.79 2dcvA13 SER 38 HB2 0.25 -0.01 0.01 -0.04 3.95 4.16 2dcvA13 SER 38 HB3 0.03 0.07 0.06 -0.04 3.93 4.06 2dcvA13 ARG 39 H -0.11 0.10 0.15 -0.55 8.46 8.05 2dcvA13 ARG 39 HA -0.90 0.08 0.50 -0.75 4.34 3.27 2dcvA13 ARG 39 HB2 -0.24 -0.01 -0.01 -0.04 1.90 1.59 2dcvA13 ARG 39 HB3 -0.59 0.09 0.06 -0.04 1.80 1.32 2dcvA13 ARG 39 HG2 -0.09 0.04 0.02 -0.04 1.67 1.60 2dcvA13 ARG 39 HG3 0.02 -0.11 0.08 -0.04 1.67 1.61 2dcvA13 ARG 39 HD2 -0.08 0.03 0.01 -0.04 3.22 3.14 2dcvA13 ARG 39 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 2dcvA13 ARG 40 H -0.65 0.67 0.43 -0.55 8.46 8.36 2dcvA13 ARG 40 HA -0.37 0.03 0.76 -0.75 4.34 4.01 2dcvA13 ARG 40 HB2 -0.33 -0.08 -0.14 -0.04 1.90 1.32 2dcvA13 ARG 40 HB3 -0.22 -0.02 0.17 -0.04 1.80 1.69 2dcvA13 ARG 40 HG2 0.20 -0.02 0.03 -0.04 1.67 1.84 2dcvA13 ARG 40 HG3 0.05 -0.06 -0.08 -0.04 1.67 1.54 2dcvA13 ARG 40 HD2 -0.14 -0.05 -0.24 -0.04 3.22 2.75 2dcvA13 ARG 40 HD3 -0.04 0.23 -0.08 -0.04 3.22 3.29 2dcvA13 ASN 41 H 0.09 0.13 0.16 -0.55 8.53 8.36 2dcvA13 ASN 41 HA 0.12 0.13 0.63 -0.75 4.76 4.89 2dcvA13 ASN 41 HB2 0.10 -0.01 0.09 -0.04 2.88 3.02 2dcvA13 ASN 41 HB3 0.05 0.01 0.03 -0.04 2.79 2.84 2dcvA13 ASN 41 HD21 0.09 0.13 -0.42 -0.04 7.03 6.79 2dcvA13 ASN 41 HD22 0.07 -0.02 -0.08 -0.04 7.74 7.67 2dcvA13 PHE 42 H 0.41 0.11 0.06 -0.55 8.34 8.36 2dcvA13 PHE 42 HA -0.01 0.17 0.30 -0.75 4.62 4.33 2dcvA13 PHE 42 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.19 2dcvA13 PHE 42 HB3 -0.01 0.03 0.07 -0.04 3.06 3.11 2dcvA13 PHE 42 HD2 -0.02 -0.05 0.02 -0.04 7.28 7.19 2dcvA13 PHE 42 HE2 -0.02 0.01 -0.00 -0.04 7.38 7.33 2dcvA13 PHE 42 HZ -0.01 0.00 -0.01 -0.04 7.32 7.27