============================================================================= 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 12.230 -1.169 3.108 -99.200 -91.000 PHE 6 1.000 1.935 -9.852 6.014 -99.200 -91.000 TYR 14 0.840 4.868 10.360 -6.002 -99.200 -91.000 PHE 21 1.000 5.256 -13.386 -6.051 -99.200 -91.000 TYR 23 0.840 -0.391 -9.220 1.025 -99.200 -91.000 TYR 24 0.840 -3.076 -3.131 -4.327 -99.200 -91.000 PHE 29 1.000 -6.318 11.533 2.205 -99.200 -91.000 PHE 34 1.000 4.415 9.434 2.590 -99.200 -91.000 PHE 42 1.000 -3.935 -16.477 -8.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA2 TYR 1 HA 0.00 -0.11 0.16 -0.75 4.56 3.85 2dcvA2 TYR 1 HB2 0.00 -0.01 0.05 -0.04 3.06 3.06 2dcvA2 TYR 1 HB3 0.00 0.04 0.01 -0.04 2.98 2.99 2dcvA2 TYR 1 HD2 0.00 -0.01 -0.13 -0.04 7.15 6.97 2dcvA2 TYR 1 HE2 0.00 -0.00 -0.08 -0.04 6.85 6.73 2dcvA2 VAL 2 H 0.00 0.09 0.05 -0.55 8.24 7.83 2dcvA2 VAL 2 HA 0.04 0.10 0.43 -0.75 4.13 3.94 2dcvA2 VAL 2 HB -0.00 0.00 0.03 -0.04 2.12 2.11 2dcvA2 VAL 2 HG13 -0.01 0.01 0.05 -0.04 0.97 0.97 2dcvA2 VAL 2 HG23 -0.00 -0.04 0.05 -0.04 0.95 0.92 2dcvA2 SER 3 H 0.14 0.05 -0.24 -0.55 8.46 7.86 2dcvA2 SER 3 HA 0.08 0.13 0.34 -0.75 4.49 4.30 2dcvA2 SER 3 HB2 0.03 -0.11 -0.15 -0.04 3.95 3.67 2dcvA2 SER 3 HB3 0.04 -0.03 0.01 -0.04 3.93 3.91 2dcvA2 CYS 4 H 0.07 0.12 0.07 -0.55 8.50 8.21 2dcvA2 CYS 4 HA 0.17 0.33 0.81 -0.75 4.58 5.14 2dcvA2 CYS 4 HB2 0.11 -0.02 -0.20 -0.04 2.97 2.82 2dcvA2 CYS 4 HB3 0.10 0.10 -0.17 -0.04 2.97 2.95 2dcvA2 LEU 5 H 0.10 0.23 0.03 -0.55 8.37 8.19 2dcvA2 LEU 5 HA 0.02 0.13 0.72 -0.75 4.35 4.46 2dcvA2 LEU 5 HB2 0.04 -0.07 0.08 -0.04 1.64 1.65 2dcvA2 LEU 5 HB3 -0.01 0.04 -0.11 -0.04 1.64 1.52 2dcvA2 LEU 5 HG 0.09 0.01 -0.16 -0.04 1.64 1.54 2dcvA2 LEU 5 HD13 0.01 0.04 -0.14 -0.04 0.93 0.81 2dcvA2 LEU 5 HD23 -0.09 0.03 -0.05 -0.04 0.89 0.73 2dcvA2 PHE 6 H 0.08 0.19 0.11 -0.55 8.34 8.17 2dcvA2 PHE 6 HA -0.31 0.09 0.59 -0.75 4.62 4.23 2dcvA2 PHE 6 HB2 -0.12 -0.00 0.00 -0.04 3.15 2.99 2dcvA2 PHE 6 HB3 -0.12 0.08 -0.04 -0.04 3.06 2.94 2dcvA2 PHE 6 HD2 -0.24 0.04 -0.01 -0.04 7.28 7.02 2dcvA2 PHE 6 HE2 -0.12 0.02 0.00 -0.04 7.38 7.24 2dcvA2 PHE 6 HZ -0.03 0.01 0.01 -0.04 7.32 7.26 2dcvA2 ARG 7 H -1.90 0.09 0.06 -0.55 8.46 6.15 2dcvA2 ARG 7 HA -0.32 0.11 0.31 -0.75 4.34 3.67 2dcvA2 ARG 7 HB2 -0.29 0.05 -0.00 -0.04 1.90 1.62 2dcvA2 ARG 7 HB3 -0.34 -0.02 0.04 -0.04 1.80 1.44 2dcvA2 ARG 7 HG2 -1.56 -0.00 0.06 -0.04 1.67 0.13 2dcvA2 ARG 7 HG3 -1.92 -0.04 0.11 -0.04 1.67 -0.22 2dcvA2 ARG 7 HD2 -0.16 0.00 -0.00 -0.04 3.22 3.02 2dcvA2 ARG 7 HD3 -0.22 0.00 0.00 -0.04 3.22 2.97 2dcvA2 GLY 8 H -0.15 0.32 0.31 -0.55 8.43 8.36 2dcvA2 GLY 8 HA2 -0.07 0.01 0.36 -0.51 4.01 3.79 2dcvA2 GLY 8 HA3 -0.08 0.14 0.75 -0.51 4.01 4.31 2dcvA2 ALA 9 H -0.09 0.05 0.21 -0.55 8.40 8.03 2dcvA2 ALA 9 HA -0.04 0.21 0.94 -0.75 4.34 4.70 2dcvA2 ALA 9 HB3 -0.05 0.04 0.01 -0.04 1.41 1.37 2dcvA2 ARG 10 H -0.04 0.15 0.17 -0.55 8.46 8.18 2dcvA2 ARG 10 HA -0.03 0.25 0.86 -0.75 4.34 4.67 2dcvA2 ARG 10 HB2 -0.01 -0.02 0.15 -0.04 1.90 1.98 2dcvA2 ARG 10 HB3 0.04 0.02 0.04 -0.04 1.80 1.85 2dcvA2 ARG 10 HG2 0.03 0.02 0.01 -0.04 1.67 1.69 2dcvA2 ARG 10 HG3 -0.01 -0.02 -0.08 -0.04 1.67 1.52 2dcvA2 ARG 10 HD2 -0.01 0.01 0.06 -0.04 3.22 3.24 2dcvA2 ARG 10 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 2dcvA2 CYS 11 H -0.09 0.56 0.17 -0.55 8.50 8.59 2dcvA2 CYS 11 HA -0.16 0.10 0.65 -0.75 4.58 4.42 2dcvA2 CYS 11 HB2 -0.10 0.09 -0.06 -0.04 2.97 2.86 2dcvA2 CYS 11 HB3 -0.07 0.05 -0.35 -0.04 2.97 2.55 2dcvA2 ARG 12 H -0.33 0.15 0.12 -0.55 8.46 7.86 2dcvA2 ARG 12 HA -0.43 0.12 1.09 -0.75 4.34 4.36 2dcvA2 ARG 12 HB2 -0.62 0.03 0.11 -0.04 1.90 1.37 2dcvA2 ARG 12 HB3 -2.35 -0.03 -0.01 -0.04 1.80 -0.63 2dcvA2 ARG 12 HG2 -0.32 -0.05 -0.06 -0.04 1.67 1.19 2dcvA2 ARG 12 HG3 -0.35 0.05 -0.17 -0.04 1.67 1.16 2dcvA2 ARG 12 HD2 -1.35 0.02 -0.08 -0.04 3.22 1.78 2dcvA2 ARG 12 HD3 -0.43 -0.06 0.02 -0.04 3.22 2.70 2dcvA2 VAL 13 H -0.35 0.79 0.33 -0.55 8.24 8.46 2dcvA2 VAL 13 HA -0.23 0.08 0.38 -0.75 4.13 3.61 2dcvA2 VAL 13 HB -0.51 0.03 0.03 -0.04 2.12 1.62 2dcvA2 VAL 13 HG13 -0.23 0.01 0.06 -0.04 0.97 0.77 2dcvA2 VAL 13 HG23 -1.50 -0.01 0.17 -0.04 0.95 -0.43 2dcvA2 TYR 14 H -0.51 0.05 -0.08 -0.55 8.29 7.20 2dcvA2 TYR 14 HA -0.02 0.22 0.64 -0.75 4.56 4.65 2dcvA2 TYR 14 HB2 -0.00 -0.04 0.05 -0.04 3.06 3.02 2dcvA2 TYR 14 HB3 -0.00 0.04 0.14 -0.04 2.98 3.12 2dcvA2 TYR 14 HD2 0.03 0.05 -0.04 -0.04 7.15 7.14 2dcvA2 TYR 14 HE2 0.03 0.00 -0.01 -0.04 6.85 6.83 2dcvA2 SER 15 H -0.11 0.27 -0.91 -0.55 8.46 7.17 2dcvA2 SER 15 HA -0.04 -0.06 0.31 -0.75 4.49 3.94 2dcvA2 SER 15 HB2 -0.05 -0.09 0.09 -0.04 3.95 3.86 2dcvA2 SER 15 HB3 -0.16 -0.10 0.14 -0.04 3.93 3.78 2dcvA2 GLY 16 H 0.03 -0.02 0.09 -0.55 8.43 7.99 2dcvA2 GLY 16 HA2 0.01 0.09 0.37 -0.51 4.01 3.97 2dcvA2 GLY 16 HA3 -0.01 -0.10 0.43 -0.51 4.01 3.83 2dcvA2 ARG 17 H -0.06 0.02 0.12 -0.55 8.46 7.99 2dcvA2 ARG 17 HA -0.00 0.03 0.40 -0.75 4.34 4.01 2dcvA2 ARG 17 HB2 -0.08 -0.05 0.16 -0.04 1.90 1.88 2dcvA2 ARG 17 HB3 -0.01 0.10 0.02 -0.04 1.80 1.87 2dcvA2 ARG 17 HG2 0.00 -0.08 0.14 -0.04 1.67 1.69 2dcvA2 ARG 17 HG3 -0.03 -0.02 0.05 -0.04 1.67 1.64 2dcvA2 ARG 17 HD2 0.03 0.04 -0.03 -0.04 3.22 3.23 2dcvA2 ARG 17 HD3 0.04 0.06 0.01 -0.04 3.22 3.30 2dcvA2 SER 18 H 0.03 0.02 0.16 -0.55 8.46 8.12 2dcvA2 SER 18 HA 0.04 0.09 0.43 -0.75 4.49 4.29 2dcvA2 SER 18 HB2 0.05 0.03 0.10 -0.04 3.95 4.10 2dcvA2 SER 18 HB3 0.05 -0.06 0.20 -0.04 3.93 4.08 2dcvA2 CYS 19 H 0.07 0.03 0.14 -0.55 8.50 8.19 2dcvA2 CYS 19 HA 0.08 -0.07 0.43 -0.75 4.58 4.27 2dcvA2 CYS 19 HB2 0.11 0.08 -0.18 -0.04 2.97 2.94 2dcvA2 CYS 19 HB3 0.13 -0.04 -0.10 -0.04 2.97 2.93 2dcvA2 CYS 20 H 0.11 0.45 0.13 -0.55 8.50 8.65 2dcvA2 CYS 20 HA 0.15 0.05 0.30 -0.75 4.58 4.33 2dcvA2 CYS 20 HB2 0.14 0.03 -0.03 -0.04 2.97 3.07 2dcvA2 CYS 20 HB3 0.21 -0.04 0.05 -0.04 2.97 3.15 2dcvA2 PHE 21 H 0.30 0.09 0.10 -0.55 8.34 8.28 2dcvA2 PHE 21 HA 0.07 0.10 0.50 -0.75 4.62 4.54 2dcvA2 PHE 21 HB2 0.06 -0.00 0.14 -0.04 3.15 3.31 2dcvA2 PHE 21 HB3 0.08 -0.00 0.17 -0.04 3.06 3.27 2dcvA2 PHE 21 HD2 0.02 0.01 -0.02 -0.04 7.28 7.25 2dcvA2 PHE 21 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.30 2dcvA2 PHE 21 HZ -0.03 -0.00 -0.01 -0.04 7.32 7.23 2dcvA2 GLY 22 H -0.21 0.27 0.21 -0.55 8.43 8.15 2dcvA2 GLY 22 HA2 -0.29 0.03 0.33 -0.51 4.01 3.56 2dcvA2 GLY 22 HA3 -0.15 0.18 0.78 -0.51 4.01 4.31 2dcvA2 TYR 23 H 0.26 0.28 -0.53 -0.55 8.29 7.75 2dcvA2 TYR 23 HA 0.09 -0.04 1.06 -0.75 4.56 4.92 2dcvA2 TYR 23 HB2 0.05 -0.07 -0.07 -0.04 3.06 2.93 2dcvA2 TYR 23 HB3 -0.04 0.11 -0.08 -0.04 2.98 2.93 2dcvA2 TYR 23 HD2 -0.01 0.02 -0.52 -0.04 7.15 6.60 2dcvA2 TYR 23 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 2dcvA2 TYR 24 H 0.14 0.73 0.32 -0.55 8.29 8.92 2dcvA2 TYR 24 HA 0.02 0.12 0.88 -0.75 4.56 4.82 2dcvA2 TYR 24 HB2 -0.03 -0.02 0.14 -0.04 3.06 3.11 2dcvA2 TYR 24 HB3 -0.04 0.03 -0.15 -0.04 2.98 2.79 2dcvA2 TYR 24 HD2 -0.05 0.05 -0.12 -0.04 7.15 7.00 2dcvA2 TYR 24 HE2 -0.05 0.15 -0.34 -0.04 6.85 6.57 2dcvA2 CYS 25 H 0.10 0.17 0.15 -0.55 8.50 8.37 2dcvA2 CYS 25 HA -0.17 0.09 0.77 -0.75 4.58 4.52 2dcvA2 CYS 25 HB2 -0.05 -0.02 -0.06 -0.04 2.97 2.80 2dcvA2 CYS 25 HB3 -0.04 0.04 -0.02 -0.04 2.97 2.90 2dcvA2 ARG 26 H -0.20 0.81 0.32 -0.55 8.46 8.84 2dcvA2 ARG 26 HA -0.06 0.13 0.92 -0.75 4.34 4.57 2dcvA2 ARG 26 HB2 -0.20 0.11 0.08 -0.04 1.90 1.85 2dcvA2 ARG 26 HB3 -0.09 0.08 -0.02 -0.04 1.80 1.74 2dcvA2 ARG 26 HG2 -0.13 0.06 -0.15 -0.04 1.67 1.41 2dcvA2 ARG 26 HG3 -0.64 -0.07 -0.19 -0.04 1.67 0.74 2dcvA2 ARG 26 HD2 0.04 0.01 -0.02 -0.04 3.22 3.20 2dcvA2 ARG 26 HD3 0.08 -0.01 -0.07 -0.04 3.22 3.17 2dcvA2 ARG 27 H -0.05 0.13 0.09 -0.55 8.46 8.07 2dcvA2 ARG 27 HA -0.14 0.08 0.41 -0.75 4.34 3.95 2dcvA2 ARG 27 HB2 -0.07 0.01 -0.02 -0.04 1.90 1.77 2dcvA2 ARG 27 HB3 -0.16 -0.03 0.00 -0.04 1.80 1.58 2dcvA2 ARG 27 HG2 -0.12 0.13 -0.03 -0.04 1.67 1.61 2dcvA2 ARG 27 HG3 -0.10 -0.03 -0.16 -0.04 1.67 1.35 2dcvA2 ARG 27 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.13 2dcvA2 ARG 27 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 2dcvA2 ASP 28 H -0.27 0.20 0.12 -0.55 8.40 7.91 2dcvA2 ASP 28 HA -0.06 0.09 0.50 -0.75 4.63 4.41 2dcvA2 ASP 28 HB2 -0.74 -0.02 0.25 -0.04 2.71 2.15 2dcvA2 ASP 28 HB3 -0.05 0.00 0.02 -0.04 2.70 2.63 2dcvA2 PHE 29 H -0.65 0.08 0.05 -0.55 8.34 7.27 2dcvA2 PHE 29 HA 0.00 0.21 0.54 -0.75 4.62 4.62 2dcvA2 PHE 29 HB2 0.01 0.08 -0.07 -0.04 3.15 3.13 2dcvA2 PHE 29 HB3 0.00 0.11 -0.03 -0.04 3.06 3.10 2dcvA2 PHE 29 HD2 0.01 0.11 -0.41 -0.04 7.28 6.94 2dcvA2 PHE 29 HE2 0.01 0.05 -0.08 -0.04 7.38 7.31 2dcvA2 PHE 29 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 2dcvA2 PRO 30 HA 0.05 0.00 0.39 -0.51 4.44 4.37 2dcvA2 PRO 30 HB2 0.07 0.05 0.14 -0.04 2.28 2.50 2dcvA2 PRO 30 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 2dcvA2 PRO 30 HG2 0.10 0.04 0.12 -0.04 2.03 2.25 2dcvA2 PRO 30 HG3 0.06 0.06 0.10 -0.04 2.03 2.21 2dcvA2 PRO 30 HD2 0.20 0.12 0.19 -0.04 3.68 4.15 2dcvA2 PRO 30 HD3 0.10 0.15 0.13 -0.04 3.65 3.99 2dcvA2 GLY 31 H 0.02 0.09 0.40 -0.55 8.43 8.40 2dcvA2 GLY 31 HA2 0.05 0.00 0.32 -0.51 4.01 3.87 2dcvA2 GLY 31 HA3 0.11 0.21 0.93 -0.51 4.01 4.75 2dcvA2 SER 32 H -0.09 0.14 0.31 -0.55 8.46 8.27 2dcvA2 SER 32 HA -0.08 0.20 0.97 -0.75 4.49 4.82 2dcvA2 SER 32 HB2 -1.32 0.06 0.06 -0.04 3.95 2.71 2dcvA2 SER 32 HB3 -0.50 -0.14 0.13 -0.04 3.93 3.39 2dcvA2 ILE 33 H -0.02 0.13 0.24 -0.55 8.25 8.06 2dcvA2 ILE 33 HA -0.10 0.20 0.89 -0.75 4.18 4.42 2dcvA2 ILE 33 HB 0.13 0.08 0.05 -0.04 1.89 2.10 2dcvA2 ILE 33 HG12 0.33 -0.06 -0.11 -0.04 1.49 1.60 2dcvA2 ILE 33 HG13 -0.08 -0.03 0.13 -0.04 1.21 1.19 2dcvA2 ILE 33 HG23 0.18 0.00 0.09 -0.04 0.93 1.16 2dcvA2 ILE 33 HD13 0.43 0.03 -0.00 -0.04 0.88 1.29 2dcvA2 PHE 34 H 0.13 0.04 0.20 -0.55 8.34 8.16 2dcvA2 PHE 34 HA -0.10 0.12 1.03 -0.75 4.62 4.92 2dcvA2 PHE 34 HB2 -0.06 -0.04 0.13 -0.04 3.15 3.14 2dcvA2 PHE 34 HB3 -0.06 0.12 -0.01 -0.04 3.06 3.07 2dcvA2 PHE 34 HD2 -0.03 -0.11 -0.29 -0.04 7.28 6.81 2dcvA2 PHE 34 HE2 0.02 0.03 -0.07 -0.04 7.38 7.32 2dcvA2 PHE 34 HZ 0.03 0.04 -0.05 -0.04 7.32 7.29 2dcvA2 GLY 35 H -0.11 0.72 0.31 -0.55 8.43 8.81 2dcvA2 GLY 35 HA2 -0.07 0.05 0.71 -0.51 4.01 4.19 2dcvA2 GLY 35 HA3 -0.11 0.21 0.53 -0.51 4.01 4.13 2dcvA2 THR 36 H -0.10 0.53 0.26 -0.55 8.28 8.43 2dcvA2 THR 36 HA -0.07 0.22 1.07 -0.75 4.39 4.85 2dcvA2 THR 36 HB -0.07 -0.02 -0.01 -0.04 4.32 4.18 2dcvA2 THR 36 HG23 -0.07 0.09 0.06 -0.04 1.22 1.26 2dcvA2 CYS 37 H -0.10 0.43 0.28 -0.55 8.50 8.57 2dcvA2 CYS 37 HA -0.18 0.13 0.90 -0.75 4.58 4.68 2dcvA2 CYS 37 HB2 -0.08 -0.03 -0.11 -0.04 2.97 2.71 2dcvA2 CYS 37 HB3 -0.10 -0.06 -0.02 -0.04 2.97 2.75 2dcvA2 SER 38 H -0.37 0.75 0.36 -0.55 8.46 8.65 2dcvA2 SER 38 HA -0.05 0.12 0.89 -0.75 4.49 4.70 2dcvA2 SER 38 HB2 -0.51 0.02 -0.07 -0.04 3.95 3.34 2dcvA2 SER 38 HB3 -0.12 -0.00 0.09 -0.04 3.93 3.85 2dcvA2 ARG 39 H -0.01 0.13 0.14 -0.55 8.46 8.17 2dcvA2 ARG 39 HA -0.65 0.04 0.65 -0.75 4.34 3.62 2dcvA2 ARG 39 HB2 -0.41 0.15 0.01 -0.04 1.90 1.60 2dcvA2 ARG 39 HB3 -0.35 -0.05 0.07 -0.04 1.80 1.43 2dcvA2 ARG 39 HG2 -0.03 -0.02 0.07 -0.04 1.67 1.65 2dcvA2 ARG 39 HG3 -0.03 -0.07 0.19 -0.04 1.67 1.72 2dcvA2 ARG 39 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.06 2dcvA2 ARG 39 HD3 -0.09 0.13 -0.12 -0.04 3.22 3.10 2dcvA2 ARG 40 H -0.13 0.52 0.53 -0.55 8.46 8.82 2dcvA2 ARG 40 HA 0.03 0.01 0.56 -0.75 4.34 4.18 2dcvA2 ARG 40 HB2 0.09 -0.10 -0.06 -0.04 1.90 1.79 2dcvA2 ARG 40 HB3 -0.15 0.10 0.02 -0.04 1.80 1.73 2dcvA2 ARG 40 HG2 -0.70 -0.08 0.09 -0.04 1.67 0.95 2dcvA2 ARG 40 HG3 -0.41 -0.04 -0.06 -0.04 1.67 1.13 2dcvA2 ARG 40 HD2 -0.21 0.20 -0.01 -0.04 3.22 3.16 2dcvA2 ARG 40 HD3 -0.25 -0.11 0.05 -0.04 3.22 2.87 2dcvA2 ASN 41 H -0.17 0.04 0.14 -0.55 8.53 8.00 2dcvA2 ASN 41 HA -0.02 0.09 0.45 -0.75 4.76 4.53 2dcvA2 ASN 41 HB2 -0.09 -0.01 0.07 -0.04 2.88 2.81 2dcvA2 ASN 41 HB3 -0.01 0.02 0.09 -0.04 2.79 2.84 2dcvA2 ASN 41 HD21 -0.10 -0.00 0.04 -0.04 7.03 6.93 2dcvA2 ASN 41 HD22 -0.05 0.01 0.02 -0.04 7.74 7.68 2dcvA2 PHE 42 H 0.12 0.10 0.07 -0.55 8.34 8.08 2dcvA2 PHE 42 HA -0.08 0.19 0.34 -0.75 4.62 4.32 2dcvA2 PHE 42 HB2 -0.04 0.01 0.09 -0.04 3.15 3.16 2dcvA2 PHE 42 HB3 -0.04 -0.00 0.08 -0.04 3.06 3.06 2dcvA2 PHE 42 HD2 -0.03 0.00 0.01 -0.04 7.28 7.22 2dcvA2 PHE 42 HE2 -0.00 -0.00 0.00 -0.04 7.38 7.34 2dcvA2 PHE 42 HZ 0.01 -0.01 0.00 -0.04 7.32 7.29