============================================================================= 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 18.197 -14.005 0.308 -99.200 -91.000 PHE 6 1.000 3.160 -10.138 5.455 -99.200 -91.000 TYR 14 0.840 4.919 10.751 -5.614 -99.200 -91.000 PHE 21 1.000 6.746 -12.408 -6.169 -99.200 -91.000 TYR 23 0.840 0.918 -9.521 1.030 -99.200 -91.000 TYR 24 0.840 -4.196 -3.998 -2.955 -99.200 -91.000 PHE 29 1.000 -7.574 11.819 1.836 -99.200 -91.000 PHE 34 1.000 4.195 9.157 3.222 -99.200 -91.000 PHE 42 1.000 -8.856 -15.181 -8.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA15 TYR 1 HA -0.01 -0.01 0.10 -0.75 4.56 3.88 2dcvA15 TYR 1 HB2 -0.01 -0.01 0.13 -0.04 3.06 3.13 2dcvA15 TYR 1 HB3 -0.01 -0.01 0.06 -0.04 2.98 2.98 2dcvA15 TYR 1 HD2 -0.00 -0.01 0.00 -0.04 7.15 7.10 2dcvA15 TYR 1 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.78 2dcvA15 VAL 2 H -0.16 0.23 0.09 -0.55 8.24 7.85 2dcvA15 VAL 2 HA -0.06 0.14 0.86 -0.75 4.13 4.31 2dcvA15 VAL 2 HB -0.07 -0.04 -0.06 -0.04 2.12 1.90 2dcvA15 VAL 2 HG13 -0.30 0.01 -0.07 -0.04 0.97 0.57 2dcvA15 VAL 2 HG23 -0.15 0.01 0.07 -0.04 0.95 0.85 2dcvA15 SER 3 H 0.00 0.22 0.07 -0.55 8.46 8.20 2dcvA15 SER 3 HA -0.03 0.16 0.90 -0.75 4.49 4.76 2dcvA15 SER 3 HB2 0.01 0.01 0.02 -0.04 3.95 3.96 2dcvA15 SER 3 HB3 0.00 -0.01 -0.00 -0.04 3.93 3.88 2dcvA15 CYS 4 H -0.03 0.25 0.06 -0.55 8.50 8.23 2dcvA15 CYS 4 HA 0.00 0.22 0.69 -0.75 4.58 4.74 2dcvA15 CYS 4 HB2 0.03 0.04 -0.17 -0.04 2.97 2.82 2dcvA15 CYS 4 HB3 0.03 0.07 -0.23 -0.04 2.97 2.80 2dcvA15 LEU 5 H -0.00 0.27 0.03 -0.55 8.37 8.12 2dcvA15 LEU 5 HA -0.01 0.07 0.51 -0.75 4.35 4.17 2dcvA15 LEU 5 HB2 -0.03 -0.07 0.05 -0.04 1.64 1.55 2dcvA15 LEU 5 HB3 -0.04 0.05 -0.12 -0.04 1.64 1.48 2dcvA15 LEU 5 HG -0.02 -0.00 -0.08 -0.04 1.64 1.50 2dcvA15 LEU 5 HD13 -0.05 0.04 -0.14 -0.04 0.93 0.74 2dcvA15 LEU 5 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 2dcvA15 PHE 6 H 0.05 0.15 0.16 -0.55 8.34 8.16 2dcvA15 PHE 6 HA -0.50 0.11 0.63 -0.75 4.62 4.10 2dcvA15 PHE 6 HB2 -0.16 0.05 0.05 -0.04 3.15 3.05 2dcvA15 PHE 6 HB3 -0.15 0.10 -0.04 -0.04 3.06 2.93 2dcvA15 PHE 6 HD2 -0.29 0.05 -0.02 -0.04 7.28 6.98 2dcvA15 PHE 6 HE2 -0.06 0.02 -0.00 -0.04 7.38 7.30 2dcvA15 PHE 6 HZ 0.04 0.01 0.01 -0.04 7.32 7.34 2dcvA15 ARG 7 H -1.60 0.10 0.07 -0.55 8.46 6.48 2dcvA15 ARG 7 HA -0.23 0.14 0.34 -0.75 4.34 3.84 2dcvA15 ARG 7 HB2 -0.17 0.04 0.06 -0.04 1.90 1.79 2dcvA15 ARG 7 HB3 -0.08 -0.05 0.11 -0.04 1.80 1.74 2dcvA15 ARG 7 HG2 -1.06 0.01 0.09 -0.04 1.67 0.67 2dcvA15 ARG 7 HG3 -0.79 -0.02 0.13 -0.04 1.67 0.95 2dcvA15 ARG 7 HD2 -0.12 0.03 -0.03 -0.04 3.22 3.06 2dcvA15 ARG 7 HD3 -0.11 -0.01 0.03 -0.04 3.22 3.09 2dcvA15 GLY 8 H -0.11 0.58 0.41 -0.55 8.43 8.77 2dcvA15 GLY 8 HA2 -0.05 -0.01 0.39 -0.51 4.01 3.84 2dcvA15 GLY 8 HA3 -0.04 0.09 0.64 -0.51 4.01 4.20 2dcvA15 ALA 9 H -0.07 0.13 0.15 -0.55 8.40 8.06 2dcvA15 ALA 9 HA -0.01 0.19 0.89 -0.75 4.34 4.66 2dcvA15 ALA 9 HB3 -0.02 -0.00 -0.00 -0.04 1.41 1.35 2dcvA15 ARG 10 H -0.00 0.14 0.16 -0.55 8.46 8.20 2dcvA15 ARG 10 HA -0.00 0.26 0.84 -0.75 4.34 4.68 2dcvA15 ARG 10 HB2 0.03 -0.03 0.17 -0.04 1.90 2.04 2dcvA15 ARG 10 HB3 0.07 -0.03 -0.03 -0.04 1.80 1.77 2dcvA15 ARG 10 HG2 0.06 0.14 0.06 -0.04 1.67 1.88 2dcvA15 ARG 10 HG3 0.04 -0.00 -0.01 -0.04 1.67 1.66 2dcvA15 ARG 10 HD2 0.19 -0.04 -0.03 -0.04 3.22 3.31 2dcvA15 ARG 10 HD3 0.09 0.00 -0.02 -0.04 3.22 3.25 2dcvA15 CYS 11 H -0.06 0.54 0.11 -0.55 8.50 8.55 2dcvA15 CYS 11 HA -0.16 0.09 0.68 -0.75 4.58 4.44 2dcvA15 CYS 11 HB2 -0.11 0.10 -0.14 -0.04 2.97 2.79 2dcvA15 CYS 11 HB3 -0.07 0.05 -0.30 -0.04 2.97 2.60 2dcvA15 ARG 12 H -0.36 0.14 0.10 -0.55 8.46 7.80 2dcvA15 ARG 12 HA -0.41 0.09 1.03 -0.75 4.34 4.29 2dcvA15 ARG 12 HB2 -0.58 0.05 0.13 -0.04 1.90 1.45 2dcvA15 ARG 12 HB3 -2.23 -0.05 0.01 -0.04 1.80 -0.51 2dcvA15 ARG 12 HG2 -0.35 -0.05 -0.06 -0.04 1.67 1.17 2dcvA15 ARG 12 HG3 -0.40 0.06 -0.14 -0.04 1.67 1.14 2dcvA15 ARG 12 HD2 -1.40 -0.01 -0.08 -0.04 3.22 1.68 2dcvA15 ARG 12 HD3 -0.38 -0.02 0.03 -0.04 3.22 2.81 2dcvA15 VAL 13 H -0.35 0.73 0.28 -0.55 8.24 8.35 2dcvA15 VAL 13 HA -0.22 0.09 0.36 -0.75 4.13 3.60 2dcvA15 VAL 13 HB -0.52 0.03 0.02 -0.04 2.12 1.62 2dcvA15 VAL 13 HG13 -0.22 0.00 0.01 -0.04 0.97 0.72 2dcvA15 VAL 13 HG23 -1.48 0.02 0.18 -0.04 0.95 -0.38 2dcvA15 TYR 14 H -0.53 0.05 -0.07 -0.55 8.29 7.19 2dcvA15 TYR 14 HA -0.04 0.22 0.65 -0.75 4.56 4.64 2dcvA15 TYR 14 HB2 -0.02 -0.04 0.06 -0.04 3.06 3.02 2dcvA15 TYR 14 HB3 -0.01 0.04 0.16 -0.04 2.98 3.12 2dcvA15 TYR 14 HD2 0.01 0.05 -0.04 -0.04 7.15 7.13 2dcvA15 TYR 14 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 2dcvA15 SER 15 H -0.12 0.29 -0.92 -0.55 8.46 7.15 2dcvA15 SER 15 HA -0.08 -0.05 0.28 -0.75 4.49 3.89 2dcvA15 SER 15 HB2 -0.19 -0.08 0.14 -0.04 3.95 3.78 2dcvA15 SER 15 HB3 -0.08 0.19 -0.09 -0.04 3.93 3.91 2dcvA15 GLY 16 H -0.03 -0.01 0.08 -0.55 8.43 7.91 2dcvA15 GLY 16 HA2 0.00 0.13 0.47 -0.51 4.01 4.10 2dcvA15 GLY 16 HA3 -0.01 -0.11 0.43 -0.51 4.01 3.82 2dcvA15 ARG 17 H -0.00 0.02 0.13 -0.55 8.46 8.05 2dcvA15 ARG 17 HA 0.00 0.04 0.41 -0.75 4.34 4.04 2dcvA15 ARG 17 HB2 0.01 -0.05 0.16 -0.04 1.90 1.98 2dcvA15 ARG 17 HB3 0.01 0.17 0.05 -0.04 1.80 1.98 2dcvA15 ARG 17 HG2 0.02 0.02 0.07 -0.04 1.67 1.74 2dcvA15 ARG 17 HG3 0.01 -0.02 0.10 -0.04 1.67 1.72 2dcvA15 ARG 17 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.12 2dcvA15 ARG 17 HD3 0.01 -0.00 0.05 -0.04 3.22 3.24 2dcvA15 SER 18 H -0.01 0.02 0.15 -0.55 8.46 8.08 2dcvA15 SER 18 HA -0.02 0.11 0.41 -0.75 4.49 4.24 2dcvA15 SER 18 HB2 -0.03 0.04 0.08 -0.04 3.95 4.00 2dcvA15 SER 18 HB3 -0.02 -0.05 0.18 -0.04 3.93 3.99 2dcvA15 CYS 19 H -0.00 0.06 0.10 -0.55 8.50 8.11 2dcvA15 CYS 19 HA -0.00 -0.04 0.41 -0.75 4.58 4.20 2dcvA15 CYS 19 HB2 0.04 0.09 -0.12 -0.04 2.97 2.94 2dcvA15 CYS 19 HB3 0.06 -0.01 -0.09 -0.04 2.97 2.89 2dcvA15 CYS 20 H 0.00 0.49 0.10 -0.55 8.50 8.55 2dcvA15 CYS 20 HA 0.11 0.05 0.30 -0.75 4.58 4.29 2dcvA15 CYS 20 HB2 -0.09 0.00 -0.09 -0.04 2.97 2.75 2dcvA15 CYS 20 HB3 0.21 -0.04 0.01 -0.04 2.97 3.10 2dcvA15 PHE 21 H 0.37 0.09 0.07 -0.55 8.34 8.33 2dcvA15 PHE 21 HA 0.10 0.06 0.46 -0.75 4.62 4.48 2dcvA15 PHE 21 HB2 0.09 -0.03 0.16 -0.04 3.15 3.33 2dcvA15 PHE 21 HB3 0.09 0.04 0.02 -0.04 3.06 3.16 2dcvA15 PHE 21 HD2 0.04 -0.00 -0.01 -0.04 7.28 7.27 2dcvA15 PHE 21 HE2 0.02 0.00 -0.01 -0.04 7.38 7.36 2dcvA15 PHE 21 HZ 0.02 -0.00 -0.00 -0.04 7.32 7.30 2dcvA15 GLY 22 H 0.01 0.18 0.24 -0.55 8.43 8.31 2dcvA15 GLY 22 HA2 -0.02 0.05 0.32 -0.51 4.01 3.86 2dcvA15 GLY 22 HA3 -0.07 0.16 0.70 -0.51 4.01 4.28 2dcvA15 TYR 23 H 0.13 0.41 0.02 -0.55 8.29 8.29 2dcvA15 TYR 23 HA -0.10 0.04 0.91 -0.75 4.56 4.65 2dcvA15 TYR 23 HB2 -0.04 0.04 -0.16 -0.04 3.06 2.85 2dcvA15 TYR 23 HB3 -0.17 0.01 -0.26 -0.04 2.98 2.52 2dcvA15 TYR 23 HD2 -0.11 -0.04 -0.63 -0.04 7.15 6.33 2dcvA15 TYR 23 HE2 -0.15 0.03 -0.05 -0.04 6.85 6.64 2dcvA15 TYR 24 H -0.36 0.86 0.27 -0.55 8.29 8.51 2dcvA15 TYR 24 HA 0.00 0.18 0.95 -0.75 4.56 4.93 2dcvA15 TYR 24 HB2 -0.02 -0.01 0.09 -0.04 3.06 3.07 2dcvA15 TYR 24 HB3 -0.02 -0.01 -0.07 -0.04 2.98 2.84 2dcvA15 TYR 24 HD2 -0.03 -0.06 -0.30 -0.04 7.15 6.72 2dcvA15 TYR 24 HE2 -0.04 0.07 -0.14 -0.04 6.85 6.70 2dcvA15 CYS 25 H 0.17 0.22 0.16 -0.55 8.50 8.50 2dcvA15 CYS 25 HA 0.00 0.28 1.06 -0.75 4.58 5.17 2dcvA15 CYS 25 HB2 -0.03 -0.04 -0.22 -0.04 2.97 2.64 2dcvA15 CYS 25 HB3 -0.01 0.00 0.00 -0.04 2.97 2.92 2dcvA15 ARG 26 H 0.05 0.53 0.29 -0.55 8.46 8.78 2dcvA15 ARG 26 HA 0.01 0.15 0.88 -0.75 4.34 4.62 2dcvA15 ARG 26 HB2 0.09 0.05 0.02 -0.04 1.90 2.02 2dcvA15 ARG 26 HB3 0.02 -0.01 0.07 -0.04 1.80 1.85 2dcvA15 ARG 26 HG2 0.17 0.04 -0.64 -0.04 1.67 1.20 2dcvA15 ARG 26 HG3 0.35 -0.00 -0.17 -0.04 1.67 1.81 2dcvA15 ARG 26 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 2dcvA15 ARG 26 HD3 -0.06 0.01 -0.04 -0.04 3.22 3.09 2dcvA15 ARG 27 H -0.04 0.09 0.05 -0.55 8.46 8.01 2dcvA15 ARG 27 HA -0.09 0.12 0.31 -0.75 4.34 3.93 2dcvA15 ARG 27 HB2 -0.15 -0.14 0.01 -0.04 1.90 1.58 2dcvA15 ARG 27 HB3 -0.10 0.05 -0.10 -0.04 1.80 1.61 2dcvA15 ARG 27 HG2 -0.04 -0.02 -0.09 -0.04 1.67 1.48 2dcvA15 ARG 27 HG3 -0.07 0.00 -0.36 -0.04 1.67 1.19 2dcvA15 ARG 27 HD2 -0.03 -0.00 -0.07 -0.04 3.22 3.08 2dcvA15 ARG 27 HD3 -0.05 -0.06 0.03 -0.04 3.22 3.09 2dcvA15 ASP 28 H -0.25 0.12 0.16 -0.55 8.40 7.89 2dcvA15 ASP 28 HA -0.08 0.15 0.61 -0.75 4.63 4.55 2dcvA15 ASP 28 HB2 -0.76 -0.08 0.24 -0.04 2.71 2.07 2dcvA15 ASP 28 HB3 -0.36 0.03 0.01 -0.04 2.70 2.34 2dcvA15 PHE 29 H -0.69 0.08 0.11 -0.55 8.34 7.29 2dcvA15 PHE 29 HA 0.01 0.23 0.63 -0.75 4.62 4.73 2dcvA15 PHE 29 HB2 0.01 0.09 -0.03 -0.04 3.15 3.18 2dcvA15 PHE 29 HB3 0.01 0.09 -0.06 -0.04 3.06 3.06 2dcvA15 PHE 29 HD2 0.01 0.09 -0.36 -0.04 7.28 6.98 2dcvA15 PHE 29 HE2 0.01 0.04 -0.09 -0.04 7.38 7.31 2dcvA15 PHE 29 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 2dcvA15 PRO 30 HA 0.06 -0.01 0.38 -0.51 4.44 4.36 2dcvA15 PRO 30 HB2 0.07 0.05 0.13 -0.04 2.28 2.50 2dcvA15 PRO 30 HB3 0.05 0.03 0.12 -0.04 2.02 2.19 2dcvA15 PRO 30 HG2 0.09 0.04 0.11 -0.04 2.03 2.23 2dcvA15 PRO 30 HG3 0.06 0.06 0.10 -0.04 2.03 2.20 2dcvA15 PRO 30 HD2 0.20 0.12 0.20 -0.04 3.68 4.16 2dcvA15 PRO 30 HD3 0.10 0.15 0.14 -0.04 3.65 3.99 2dcvA15 GLY 31 H 0.05 0.03 0.38 -0.55 8.43 8.34 2dcvA15 GLY 31 HA2 0.07 0.00 0.34 -0.51 4.01 3.91 2dcvA15 GLY 31 HA3 0.13 0.21 0.96 -0.51 4.01 4.80 2dcvA15 SER 32 H -0.03 0.03 0.32 -0.55 8.46 8.23 2dcvA15 SER 32 HA -0.06 0.22 0.97 -0.75 4.49 4.87 2dcvA15 SER 32 HB2 -0.32 0.06 0.23 -0.04 3.95 3.89 2dcvA15 SER 32 HB3 -0.24 0.02 0.17 -0.04 3.93 3.83 2dcvA15 ILE 33 H -0.00 0.07 0.27 -0.55 8.25 8.04 2dcvA15 ILE 33 HA -0.10 0.22 1.01 -0.75 4.18 4.56 2dcvA15 ILE 33 HB 0.11 0.08 -0.01 -0.04 1.89 2.04 2dcvA15 ILE 33 HG12 0.40 -0.03 -0.12 -0.04 1.49 1.70 2dcvA15 ILE 33 HG13 -0.05 -0.07 0.15 -0.04 1.21 1.20 2dcvA15 ILE 33 HG23 0.18 -0.00 0.08 -0.04 0.93 1.14 2dcvA15 ILE 33 HD13 0.34 0.03 -0.00 -0.04 0.88 1.20 2dcvA15 PHE 34 H 0.16 -0.00 0.25 -0.55 8.34 8.19 2dcvA15 PHE 34 HA -0.09 0.13 1.00 -0.75 4.62 4.91 2dcvA15 PHE 34 HB2 -0.06 -0.04 0.11 -0.04 3.15 3.12 2dcvA15 PHE 34 HB3 -0.06 0.13 -0.01 -0.04 3.06 3.08 2dcvA15 PHE 34 HD2 -0.04 -0.11 -0.29 -0.04 7.28 6.80 2dcvA15 PHE 34 HE2 0.01 0.03 -0.08 -0.04 7.38 7.29 2dcvA15 PHE 34 HZ 0.01 0.04 -0.06 -0.04 7.32 7.27 2dcvA15 GLY 35 H -0.07 0.60 0.22 -0.55 8.43 8.64 2dcvA15 GLY 35 HA2 -0.03 0.04 0.68 -0.51 4.01 4.19 2dcvA15 GLY 35 HA3 -0.05 0.27 0.44 -0.51 4.01 4.16 2dcvA15 THR 36 H -0.03 0.49 0.31 -0.55 8.28 8.51 2dcvA15 THR 36 HA -0.03 0.27 1.04 -0.75 4.39 4.91 2dcvA15 THR 36 HB -0.03 -0.02 -0.03 -0.04 4.32 4.20 2dcvA15 THR 36 HG23 -0.03 0.05 0.04 -0.04 1.22 1.23 2dcvA15 CYS 37 H -0.07 0.35 0.29 -0.55 8.50 8.52 2dcvA15 CYS 37 HA -0.13 0.32 1.16 -0.75 4.58 5.17 2dcvA15 CYS 37 HB2 -0.07 -0.03 -0.15 -0.04 2.97 2.67 2dcvA15 CYS 37 HB3 -0.11 -0.02 -0.00 -0.04 2.97 2.80 2dcvA15 SER 38 H -0.53 0.69 0.32 -0.55 8.46 8.39 2dcvA15 SER 38 HA -0.20 0.06 0.98 -0.75 4.49 4.57 2dcvA15 SER 38 HB2 -0.68 0.00 0.00 -0.04 3.95 3.23 2dcvA15 SER 38 HB3 -0.26 0.09 0.02 -0.04 3.93 3.73 2dcvA15 ARG 39 H -0.14 0.08 0.17 -0.55 8.46 8.02 2dcvA15 ARG 39 HA -0.57 0.09 0.63 -0.75 4.34 3.74 2dcvA15 ARG 39 HB2 -0.42 0.19 0.08 -0.04 1.90 1.71 2dcvA15 ARG 39 HB3 -0.47 -0.06 0.14 -0.04 1.80 1.36 2dcvA15 ARG 39 HG2 -0.10 -0.02 0.07 -0.04 1.67 1.59 2dcvA15 ARG 39 HG3 -0.12 -0.12 0.16 -0.04 1.67 1.54 2dcvA15 ARG 39 HD2 -0.09 0.08 -0.29 -0.04 3.22 2.89 2dcvA15 ARG 39 HD3 -0.11 0.02 -0.05 -0.04 3.22 3.04 2dcvA15 ARG 40 H -0.20 0.74 0.25 -0.55 8.46 8.69 2dcvA15 ARG 40 HA 0.38 0.02 0.53 -0.75 4.34 4.52 2dcvA15 ARG 40 HB2 0.12 -0.10 -0.19 -0.04 1.90 1.69 2dcvA15 ARG 40 HB3 0.04 0.15 -0.08 -0.04 1.80 1.88 2dcvA15 ARG 40 HG2 0.04 0.00 0.04 -0.04 1.67 1.71 2dcvA15 ARG 40 HG3 0.12 -0.04 -0.00 -0.04 1.67 1.71 2dcvA15 ARG 40 HD2 0.03 0.05 -0.04 -0.04 3.22 3.22 2dcvA15 ARG 40 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2dcvA15 ASN 41 H 0.04 0.04 0.13 -0.55 8.53 8.19 2dcvA15 ASN 41 HA -0.05 0.03 0.36 -0.75 4.76 4.35 2dcvA15 ASN 41 HB2 -0.04 -0.01 0.14 -0.04 2.88 2.93 2dcvA15 ASN 41 HB3 -0.06 0.03 -0.06 -0.04 2.79 2.67 2dcvA15 ASN 41 HD21 -0.18 0.01 -0.00 -0.04 7.03 6.82 2dcvA15 ASN 41 HD22 -0.22 0.00 0.01 -0.04 7.74 7.50 2dcvA15 PHE 42 H -0.18 0.06 0.07 -0.55 8.34 7.74 2dcvA15 PHE 42 HA -0.01 0.02 0.20 -0.75 4.62 4.08 2dcvA15 PHE 42 HB2 -0.01 0.14 -0.42 -0.04 3.15 2.82 2dcvA15 PHE 42 HB3 -0.01 0.01 0.08 -0.04 3.06 3.11 2dcvA15 PHE 42 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.20 2dcvA15 PHE 42 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.32 2dcvA15 PHE 42 HZ -0.01 0.00 -0.01 -0.04 7.32 7.27