============================================================================= 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 17.472 -2.319 9.203 -99.200 -91.000 PHE 6 1.000 2.397 -9.931 5.610 -99.200 -91.000 TYR 14 0.840 5.328 10.779 -5.268 -99.200 -91.000 PHE 21 1.000 8.072 -12.065 -4.307 -99.200 -91.000 TYR 23 0.840 0.410 -9.232 1.049 -99.200 -91.000 TYR 24 0.840 -3.566 -4.797 -3.857 -99.200 -91.000 PHE 29 1.000 -7.201 11.312 2.236 -99.200 -91.000 PHE 34 1.000 4.170 9.165 2.772 -99.200 -91.000 PHE 42 1.000 -8.309 -15.109 -3.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA4 TYR 1 HA -0.00 -0.05 0.15 -0.75 4.56 3.91 2dcvA4 TYR 1 HB2 -0.00 0.01 -0.10 -0.04 3.06 2.93 2dcvA4 TYR 1 HB3 -0.00 -0.06 0.02 -0.04 2.98 2.90 2dcvA4 TYR 1 HD2 0.00 -0.00 0.01 -0.04 7.15 7.11 2dcvA4 TYR 1 HE2 0.00 -0.00 0.00 -0.04 6.85 6.81 2dcvA4 VAL 2 H 0.14 0.10 0.05 -0.55 8.24 7.98 2dcvA4 VAL 2 HA 0.05 0.15 0.78 -0.75 4.13 4.35 2dcvA4 VAL 2 HB 0.03 -0.00 0.04 -0.04 2.12 2.14 2dcvA4 VAL 2 HG13 0.04 0.01 -0.02 -0.04 0.97 0.96 2dcvA4 VAL 2 HG23 0.02 -0.01 0.14 -0.04 0.95 1.07 2dcvA4 SER 3 H 0.03 0.38 0.16 -0.55 8.46 8.48 2dcvA4 SER 3 HA 0.00 -0.02 0.40 -0.75 4.49 4.12 2dcvA4 SER 3 HB2 0.01 0.08 -0.05 -0.04 3.95 3.96 2dcvA4 SER 3 HB3 0.00 0.07 0.14 -0.04 3.93 4.11 2dcvA4 CYS 4 H -0.02 0.07 0.09 -0.55 8.50 8.09 2dcvA4 CYS 4 HA -0.03 0.27 0.70 -0.75 4.58 4.76 2dcvA4 CYS 4 HB2 -0.09 0.00 -0.11 -0.04 2.97 2.73 2dcvA4 CYS 4 HB3 -0.10 0.03 -0.05 -0.04 2.97 2.80 2dcvA4 LEU 5 H -0.01 0.21 0.06 -0.55 8.37 8.08 2dcvA4 LEU 5 HA 0.06 0.14 0.65 -0.75 4.35 4.45 2dcvA4 LEU 5 HB2 0.02 -0.06 0.05 -0.04 1.64 1.61 2dcvA4 LEU 5 HB3 0.05 0.04 -0.12 -0.04 1.64 1.57 2dcvA4 LEU 5 HG 0.01 0.04 -0.16 -0.04 1.64 1.49 2dcvA4 LEU 5 HD13 -0.01 0.03 -0.15 -0.04 0.93 0.76 2dcvA4 LEU 5 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 2dcvA4 PHE 6 H 0.17 0.18 0.10 -0.55 8.34 8.24 2dcvA4 PHE 6 HA -0.14 0.10 0.64 -0.75 4.62 4.47 2dcvA4 PHE 6 HB2 -0.05 0.03 0.00 -0.04 3.15 3.09 2dcvA4 PHE 6 HB3 0.01 0.12 -0.07 -0.04 3.06 3.08 2dcvA4 PHE 6 HD2 -0.20 0.05 -0.02 -0.04 7.28 7.08 2dcvA4 PHE 6 HE2 -0.14 0.02 0.00 -0.04 7.38 7.22 2dcvA4 PHE 6 HZ 0.05 0.01 0.01 -0.04 7.32 7.35 2dcvA4 ARG 7 H -0.96 0.08 0.07 -0.55 8.46 7.10 2dcvA4 ARG 7 HA -0.01 0.27 0.37 -0.75 4.34 4.22 2dcvA4 ARG 7 HB2 -0.14 0.05 0.06 -0.04 1.90 1.83 2dcvA4 ARG 7 HB3 -0.18 -0.08 0.09 -0.04 1.80 1.59 2dcvA4 ARG 7 HG2 -0.58 0.00 0.07 -0.04 1.67 1.12 2dcvA4 ARG 7 HG3 -0.86 -0.05 0.15 -0.04 1.67 0.86 2dcvA4 ARG 7 HD2 -0.09 0.03 -0.05 -0.04 3.22 3.06 2dcvA4 ARG 7 HD3 -0.10 0.00 0.01 -0.04 3.22 3.09 2dcvA4 GLY 8 H 0.01 0.51 0.38 -0.55 8.43 8.77 2dcvA4 GLY 8 HA2 0.02 -0.00 0.37 -0.51 4.01 3.89 2dcvA4 GLY 8 HA3 0.03 0.11 0.69 -0.51 4.01 4.34 2dcvA4 ALA 9 H 0.05 0.10 0.20 -0.55 8.40 8.21 2dcvA4 ALA 9 HA 0.06 0.22 0.91 -0.75 4.34 4.78 2dcvA4 ALA 9 HB3 0.08 0.10 -0.01 -0.04 1.41 1.54 2dcvA4 ARG 10 H 0.06 0.17 0.14 -0.55 8.46 8.28 2dcvA4 ARG 10 HA 0.06 0.25 0.92 -0.75 4.34 4.82 2dcvA4 ARG 10 HB2 0.07 -0.00 0.09 -0.04 1.90 2.02 2dcvA4 ARG 10 HB3 0.10 -0.01 0.15 -0.04 1.80 1.99 2dcvA4 ARG 10 HG2 0.23 -0.05 -0.06 -0.04 1.67 1.75 2dcvA4 ARG 10 HG3 0.16 0.14 0.05 -0.04 1.67 1.98 2dcvA4 ARG 10 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.23 2dcvA4 ARG 10 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.19 2dcvA4 CYS 11 H 0.02 0.53 0.16 -0.55 8.50 8.66 2dcvA4 CYS 11 HA -0.08 0.13 0.84 -0.75 4.58 4.72 2dcvA4 CYS 11 HB2 -0.07 0.13 -0.13 -0.04 2.97 2.86 2dcvA4 CYS 11 HB3 -0.01 0.02 -0.23 -0.04 2.97 2.71 2dcvA4 ARG 12 H -0.31 0.15 0.10 -0.55 8.46 7.84 2dcvA4 ARG 12 HA -0.47 0.06 0.92 -0.75 4.34 4.09 2dcvA4 ARG 12 HB2 -0.91 0.05 0.17 -0.04 1.90 1.16 2dcvA4 ARG 12 HB3 -2.64 0.00 0.02 -0.04 1.80 -0.86 2dcvA4 ARG 12 HG2 -0.34 -0.05 -0.11 -0.04 1.67 1.12 2dcvA4 ARG 12 HG3 -0.35 0.02 -0.18 -0.04 1.67 1.12 2dcvA4 ARG 12 HD2 -0.79 0.02 -0.05 -0.04 3.22 2.36 2dcvA4 ARG 12 HD3 -0.33 -0.02 0.02 -0.04 3.22 2.85 2dcvA4 VAL 13 H -0.42 0.46 0.26 -0.55 8.24 7.99 2dcvA4 VAL 13 HA -0.27 0.14 0.46 -0.75 4.13 3.71 2dcvA4 VAL 13 HB -0.48 0.02 0.05 -0.04 2.12 1.67 2dcvA4 VAL 13 HG13 -0.26 0.04 -0.02 -0.04 0.97 0.70 2dcvA4 VAL 13 HG23 -1.57 -0.01 0.10 -0.04 0.95 -0.58 2dcvA4 TYR 14 H -0.48 0.04 -0.01 -0.55 8.29 7.29 2dcvA4 TYR 14 HA -0.06 0.22 0.65 -0.75 4.56 4.62 2dcvA4 TYR 14 HB2 -0.06 -0.04 0.06 -0.04 3.06 2.98 2dcvA4 TYR 14 HB3 -0.04 0.04 0.16 -0.04 2.98 3.10 2dcvA4 TYR 14 HD2 -0.02 0.03 0.01 -0.04 7.15 7.12 2dcvA4 TYR 14 HE2 0.01 -0.00 0.02 -0.04 6.85 6.84 2dcvA4 SER 15 H -0.15 0.13 -0.95 -0.55 8.46 6.95 2dcvA4 SER 15 HA -0.06 -0.00 0.35 -0.75 4.49 4.02 2dcvA4 SER 15 HB2 -0.16 0.20 0.02 -0.04 3.95 3.96 2dcvA4 SER 15 HB3 -0.08 0.18 -0.09 -0.04 3.93 3.90 2dcvA4 GLY 16 H -0.03 0.01 0.08 -0.55 8.43 7.93 2dcvA4 GLY 16 HA2 -0.01 0.11 0.43 -0.51 4.01 4.02 2dcvA4 GLY 16 HA3 -0.02 -0.08 0.43 -0.51 4.01 3.83 2dcvA4 ARG 17 H -0.02 0.04 0.13 -0.55 8.46 8.05 2dcvA4 ARG 17 HA -0.03 0.03 0.39 -0.75 4.34 3.98 2dcvA4 ARG 17 HB2 -0.03 -0.02 0.14 -0.04 1.90 1.95 2dcvA4 ARG 17 HB3 -0.05 0.13 0.04 -0.04 1.80 1.89 2dcvA4 ARG 17 HG2 -0.04 -0.00 0.04 -0.04 1.67 1.63 2dcvA4 ARG 17 HG3 -0.03 -0.00 0.07 -0.04 1.67 1.68 2dcvA4 ARG 17 HD2 -0.02 -0.05 0.06 -0.04 3.22 3.17 2dcvA4 ARG 17 HD3 -0.02 0.03 0.05 -0.04 3.22 3.25 2dcvA4 SER 18 H -0.05 0.01 0.14 -0.55 8.46 8.02 2dcvA4 SER 18 HA -0.03 0.13 0.44 -0.75 4.49 4.27 2dcvA4 SER 18 HB2 -0.05 0.05 0.08 -0.04 3.95 3.98 2dcvA4 SER 18 HB3 -0.01 -0.08 0.18 -0.04 3.93 3.98 2dcvA4 CYS 19 H 0.00 0.05 0.07 -0.55 8.50 8.08 2dcvA4 CYS 19 HA -0.01 -0.07 0.43 -0.75 4.58 4.19 2dcvA4 CYS 19 HB2 0.08 0.09 -0.31 -0.04 2.97 2.79 2dcvA4 CYS 19 HB3 0.12 -0.01 -0.06 -0.04 2.97 2.97 2dcvA4 CYS 20 H -0.02 0.44 0.13 -0.55 8.50 8.49 2dcvA4 CYS 20 HA -0.23 0.05 0.34 -0.75 4.58 3.98 2dcvA4 CYS 20 HB2 -0.36 0.02 -0.05 -0.04 2.97 2.53 2dcvA4 CYS 20 HB3 -0.08 -0.05 0.08 -0.04 2.97 2.88 2dcvA4 PHE 21 H -0.06 0.08 0.12 -0.55 8.34 7.94 2dcvA4 PHE 21 HA 0.03 0.07 0.45 -0.75 4.62 4.42 2dcvA4 PHE 21 HB2 0.01 -0.01 0.15 -0.04 3.15 3.26 2dcvA4 PHE 21 HB3 0.02 0.03 0.04 -0.04 3.06 3.12 2dcvA4 PHE 21 HD2 -0.00 -0.01 0.06 -0.04 7.28 7.29 2dcvA4 PHE 21 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 2dcvA4 PHE 21 HZ -0.00 0.01 -0.00 -0.04 7.32 7.29 2dcvA4 GLY 22 H 0.14 0.19 0.21 -0.55 8.43 8.42 2dcvA4 GLY 22 HA2 0.06 0.01 0.36 -0.51 4.01 3.93 2dcvA4 GLY 22 HA3 0.16 0.11 0.59 -0.51 4.01 4.37 2dcvA4 TYR 23 H 0.20 0.51 -0.47 -0.55 8.29 7.97 2dcvA4 TYR 23 HA -0.37 0.08 0.97 -0.75 4.56 4.49 2dcvA4 TYR 23 HB2 -0.04 0.04 -0.12 -0.04 3.06 2.89 2dcvA4 TYR 23 HB3 -0.09 0.04 -0.14 -0.04 2.98 2.75 2dcvA4 TYR 23 HD2 -0.11 0.01 -0.47 -0.04 7.15 6.54 2dcvA4 TYR 23 HE2 -0.42 -0.05 -0.01 -0.04 6.85 6.33 2dcvA4 TYR 24 H -0.27 0.81 0.34 -0.55 8.29 8.61 2dcvA4 TYR 24 HA 0.01 0.16 0.86 -0.75 4.56 4.84 2dcvA4 TYR 24 HB2 -0.02 -0.03 0.03 -0.04 3.06 2.99 2dcvA4 TYR 24 HB3 -0.00 0.05 -0.08 -0.04 2.98 2.90 2dcvA4 TYR 24 HD2 -0.04 -0.07 -0.08 -0.04 7.15 6.93 2dcvA4 TYR 24 HE2 -0.07 -0.07 -0.14 -0.04 6.85 6.53 2dcvA4 CYS 25 H 0.10 0.21 0.09 -0.55 8.50 8.36 2dcvA4 CYS 25 HA 0.05 0.25 0.98 -0.75 4.58 5.11 2dcvA4 CYS 25 HB2 0.01 -0.05 -0.20 -0.04 2.97 2.69 2dcvA4 CYS 25 HB3 -0.03 0.03 0.03 -0.04 2.97 2.95 2dcvA4 ARG 26 H -0.04 0.43 0.22 -0.55 8.46 8.52 2dcvA4 ARG 26 HA -0.12 0.13 0.83 -0.75 4.34 4.42 2dcvA4 ARG 26 HB2 -0.11 0.04 0.09 -0.04 1.90 1.88 2dcvA4 ARG 26 HB3 -0.13 0.04 0.08 -0.04 1.80 1.75 2dcvA4 ARG 26 HG2 -0.37 -0.10 -0.24 -0.04 1.67 0.91 2dcvA4 ARG 26 HG3 -0.35 0.02 -0.04 -0.04 1.67 1.26 2dcvA4 ARG 26 HD2 -0.18 -0.00 0.02 -0.04 3.22 3.01 2dcvA4 ARG 26 HD3 -0.31 -0.00 -0.06 -0.04 3.22 2.80 2dcvA4 ARG 27 H -0.10 0.08 0.10 -0.55 8.46 7.99 2dcvA4 ARG 27 HA -0.11 0.14 0.38 -0.75 4.34 3.99 2dcvA4 ARG 27 HB2 -0.10 0.00 0.06 -0.04 1.90 1.82 2dcvA4 ARG 27 HB3 -0.12 -0.03 -0.11 -0.04 1.80 1.51 2dcvA4 ARG 27 HG2 -0.14 -0.08 -0.05 -0.04 1.67 1.36 2dcvA4 ARG 27 HG3 -0.13 0.05 -0.25 -0.04 1.67 1.31 2dcvA4 ARG 27 HD2 -0.13 0.02 -0.08 -0.04 3.22 2.98 2dcvA4 ARG 27 HD3 -0.10 -0.02 -0.02 -0.04 3.22 3.04 2dcvA4 ASP 28 H -0.26 0.20 0.22 -0.55 8.40 8.02 2dcvA4 ASP 28 HA -0.10 0.14 0.62 -0.75 4.63 4.54 2dcvA4 ASP 28 HB2 -0.75 -0.05 0.21 -0.04 2.71 2.07 2dcvA4 ASP 28 HB3 -0.41 0.02 -0.01 -0.04 2.70 2.26 2dcvA4 PHE 29 H -0.57 0.09 0.12 -0.55 8.34 7.43 2dcvA4 PHE 29 HA -0.01 0.18 0.46 -0.75 4.62 4.50 2dcvA4 PHE 29 HB2 -0.00 0.08 -0.04 -0.04 3.15 3.14 2dcvA4 PHE 29 HB3 -0.00 0.13 -0.03 -0.04 3.06 3.11 2dcvA4 PHE 29 HD2 0.00 0.09 -0.43 -0.04 7.28 6.90 2dcvA4 PHE 29 HE2 0.01 0.06 -0.12 -0.04 7.38 7.28 2dcvA4 PHE 29 HZ 0.00 0.00 -0.04 -0.04 7.32 7.25 2dcvA4 PRO 30 HA 0.06 -0.01 0.39 -0.51 4.44 4.37 2dcvA4 PRO 30 HB2 0.06 0.05 0.14 -0.04 2.28 2.50 2dcvA4 PRO 30 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 2dcvA4 PRO 30 HG2 0.08 0.05 0.11 -0.04 2.03 2.23 2dcvA4 PRO 30 HG3 0.05 0.06 0.10 -0.04 2.03 2.19 2dcvA4 PRO 30 HD2 0.19 0.13 0.20 -0.04 3.68 4.15 2dcvA4 PRO 30 HD3 0.08 0.14 0.13 -0.04 3.65 3.96 2dcvA4 GLY 31 H 0.05 0.05 0.40 -0.55 8.43 8.38 2dcvA4 GLY 31 HA2 0.07 0.00 0.34 -0.51 4.01 3.91 2dcvA4 GLY 31 HA3 0.13 0.21 0.95 -0.51 4.01 4.79 2dcvA4 SER 32 H -0.02 0.04 0.33 -0.55 8.46 8.26 2dcvA4 SER 32 HA -0.02 0.21 0.97 -0.75 4.49 4.89 2dcvA4 SER 32 HB2 -0.41 0.04 0.26 -0.04 3.95 3.80 2dcvA4 SER 32 HB3 -0.29 0.08 0.17 -0.04 3.93 3.85 2dcvA4 ILE 33 H 0.03 0.07 0.26 -0.55 8.25 8.05 2dcvA4 ILE 33 HA 0.06 0.23 0.97 -0.75 4.18 4.68 2dcvA4 ILE 33 HB 0.18 0.07 0.02 -0.04 1.89 2.11 2dcvA4 ILE 33 HG12 0.54 -0.05 -0.11 -0.04 1.49 1.83 2dcvA4 ILE 33 HG13 0.36 -0.01 0.14 -0.04 1.21 1.66 2dcvA4 ILE 33 HG23 0.20 -0.01 0.08 -0.04 0.93 1.15 2dcvA4 ILE 33 HD13 0.31 0.02 0.01 -0.04 0.88 1.17 2dcvA4 PHE 34 H 0.17 -0.03 0.23 -0.55 8.34 8.16 2dcvA4 PHE 34 HA -0.08 0.09 0.99 -0.75 4.62 4.87 2dcvA4 PHE 34 HB2 -0.05 -0.04 0.08 -0.04 3.15 3.10 2dcvA4 PHE 34 HB3 -0.05 0.14 0.01 -0.04 3.06 3.13 2dcvA4 PHE 34 HD2 -0.00 -0.10 -0.32 -0.04 7.28 6.81 2dcvA4 PHE 34 HE2 0.04 0.04 -0.07 -0.04 7.38 7.34 2dcvA4 PHE 34 HZ 0.03 0.04 -0.05 -0.04 7.32 7.30 2dcvA4 GLY 35 H -0.01 0.50 0.21 -0.55 8.43 8.58 2dcvA4 GLY 35 HA2 -0.05 0.01 0.67 -0.51 4.01 4.13 2dcvA4 GLY 35 HA3 -0.07 0.22 0.32 -0.51 4.01 3.97 2dcvA4 THR 36 H -0.03 0.59 0.27 -0.55 8.28 8.56 2dcvA4 THR 36 HA 0.02 0.25 1.11 -0.75 4.39 5.02 2dcvA4 THR 36 HB 0.00 -0.02 0.02 -0.04 4.32 4.28 2dcvA4 THR 36 HG23 0.02 -0.02 0.07 -0.04 1.22 1.25 2dcvA4 CYS 37 H 0.04 0.41 0.26 -0.55 8.50 8.65 2dcvA4 CYS 37 HA 0.08 0.25 0.87 -0.75 4.58 5.02 2dcvA4 CYS 37 HB2 0.06 -0.04 -0.09 -0.04 2.97 2.85 2dcvA4 CYS 37 HB3 0.08 0.07 0.04 -0.04 2.97 3.11 2dcvA4 SER 38 H 0.18 0.76 0.42 -0.55 8.46 9.28 2dcvA4 SER 38 HA -0.08 0.07 0.95 -0.75 4.49 4.68 2dcvA4 SER 38 HB2 0.23 -0.00 0.03 -0.04 3.95 4.16 2dcvA4 SER 38 HB3 0.11 0.09 0.05 -0.04 3.93 4.13 2dcvA4 ARG 39 H -0.40 0.10 0.16 -0.55 8.46 7.77 2dcvA4 ARG 39 HA -1.43 0.08 0.61 -0.75 4.34 2.85 2dcvA4 ARG 39 HB2 -0.66 0.11 0.04 -0.04 1.90 1.36 2dcvA4 ARG 39 HB3 -1.40 -0.05 0.08 -0.04 1.80 0.38 2dcvA4 ARG 39 HG2 -0.32 -0.06 0.10 -0.04 1.67 1.34 2dcvA4 ARG 39 HG3 -0.28 0.01 -0.09 -0.04 1.67 1.27 2dcvA4 ARG 39 HD2 -0.14 0.09 -0.07 -0.04 3.22 3.06 2dcvA4 ARG 39 HD3 -0.15 -0.01 0.00 -0.04 3.22 3.02 2dcvA4 ARG 40 H -0.57 0.51 0.33 -0.55 8.46 8.17 2dcvA4 ARG 40 HA -0.53 -0.03 0.47 -0.75 4.34 3.50 2dcvA4 ARG 40 HB2 -0.14 0.06 0.28 -0.04 1.90 2.06 2dcvA4 ARG 40 HB3 -0.01 -0.02 -0.04 -0.04 1.80 1.69 2dcvA4 ARG 40 HG2 -0.76 -0.06 -0.07 -0.04 1.67 0.73 2dcvA4 ARG 40 HG3 -0.12 -0.11 -0.03 -0.04 1.67 1.37 2dcvA4 ARG 40 HD2 0.15 0.04 0.01 -0.04 3.22 3.37 2dcvA4 ARG 40 HD3 0.30 -0.03 -0.05 -0.04 3.22 3.39 2dcvA4 ASN 41 H 0.13 0.13 0.21 -0.55 8.53 8.45 2dcvA4 ASN 41 HA -0.15 0.14 0.81 -0.75 4.76 4.80 2dcvA4 ASN 41 HB2 -0.12 -0.05 0.03 -0.04 2.88 2.71 2dcvA4 ASN 41 HB3 -0.04 0.07 0.04 -0.04 2.79 2.82 2dcvA4 ASN 41 HD21 -0.03 -0.00 -0.02 -0.04 7.03 6.94 2dcvA4 ASN 41 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 2dcvA4 PHE 42 H -0.63 0.15 0.06 -0.55 8.34 7.37 2dcvA4 PHE 42 HA 0.01 0.25 0.71 -0.75 4.62 4.83 2dcvA4 PHE 42 HB2 0.00 0.01 0.04 -0.04 3.15 3.17 2dcvA4 PHE 42 HB3 0.00 0.06 -0.15 -0.04 3.06 2.93 2dcvA4 PHE 42 HD2 -0.01 0.04 -0.05 -0.04 7.28 7.22 2dcvA4 PHE 42 HE2 -0.01 0.02 0.02 -0.04 7.38 7.36 2dcvA4 PHE 42 HZ -0.00 -0.00 0.01 -0.04 7.32 7.29