============================================================================= 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 16.128 -12.811 3.386 -99.200 -91.000 PHE 6 1.000 2.497 -11.067 3.970 -99.200 -91.000 TYR 14 0.840 5.871 11.537 -2.991 -99.200 -91.000 PHE 21 1.000 8.460 -11.037 -5.646 -99.200 -91.000 TYR 23 0.840 -0.409 -9.178 -0.573 -99.200 -91.000 TYR 24 0.840 -2.989 -3.076 -5.131 -99.200 -91.000 PHE 29 1.000 -6.487 10.785 4.454 -99.200 -91.000 PHE 34 1.000 4.479 8.565 4.813 -99.200 -91.000 PHE 42 1.000 -10.295 -12.028 -8.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA10 TYR 1 HA -0.03 -0.02 0.14 -0.75 4.56 3.90 2dcwA10 TYR 1 HB2 -0.02 -0.08 0.04 -0.04 3.06 2.96 2dcwA10 TYR 1 HB3 -0.01 0.01 0.04 -0.04 2.98 2.97 2dcwA10 TYR 1 HD2 -0.01 -0.03 -0.31 -0.04 7.15 6.76 2dcwA10 TYR 1 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.74 2dcwA10 ILE 2 H 0.18 0.16 0.05 -0.55 8.25 8.09 2dcwA10 ILE 2 HA 0.07 0.16 0.96 -0.75 4.18 4.62 2dcwA10 ILE 2 HB -0.03 0.05 -0.06 -0.04 1.89 1.81 2dcwA10 ILE 2 HG12 -0.02 -0.01 0.03 -0.04 1.49 1.45 2dcwA10 ILE 2 HG13 0.00 -0.14 -0.15 -0.04 1.21 0.89 2dcwA10 ILE 2 HG23 0.02 -0.01 0.11 -0.04 0.93 1.01 2dcwA10 ILE 2 HD13 -0.12 0.02 0.05 -0.04 0.88 0.80 2dcwA10 THR 3 H 0.13 0.22 0.03 -0.55 8.28 8.11 2dcwA10 THR 3 HA 0.01 0.22 0.86 -0.75 4.39 4.72 2dcwA10 THR 3 HB 0.08 0.01 0.08 -0.04 4.32 4.45 2dcwA10 THR 3 HG23 -0.04 0.00 0.07 -0.04 1.22 1.21 2dcwA10 CYS 4 H 0.01 0.17 -0.22 -0.55 8.50 7.92 2dcwA10 CYS 4 HA -0.04 0.21 0.58 -0.75 4.58 4.57 2dcwA10 CYS 4 HB2 -0.11 0.07 -0.23 -0.04 2.97 2.66 2dcwA10 CYS 4 HB3 -0.10 0.09 -0.27 -0.04 2.97 2.65 2dcwA10 LEU 5 H -0.03 0.28 -0.01 -0.55 8.37 8.07 2dcwA10 LEU 5 HA 0.01 0.06 0.41 -0.75 4.35 4.07 2dcwA10 LEU 5 HB2 -0.02 -0.06 0.05 -0.04 1.64 1.57 2dcwA10 LEU 5 HB3 -0.02 0.04 -0.13 -0.04 1.64 1.50 2dcwA10 LEU 5 HG -0.02 -0.01 -0.08 -0.04 1.64 1.48 2dcwA10 LEU 5 HD13 -0.04 0.03 -0.16 -0.04 0.93 0.73 2dcwA10 LEU 5 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 2dcwA10 PHE 6 H 0.10 0.16 0.19 -0.55 8.34 8.24 2dcwA10 PHE 6 HA -0.29 0.07 0.60 -0.75 4.62 4.24 2dcwA10 PHE 6 HB2 -0.11 0.05 0.06 -0.04 3.15 3.11 2dcwA10 PHE 6 HB3 -0.10 0.08 -0.01 -0.04 3.06 2.99 2dcwA10 PHE 6 HD2 -0.23 0.04 -0.00 -0.04 7.28 7.05 2dcwA10 PHE 6 HE2 -0.16 0.02 -0.00 -0.04 7.38 7.20 2dcwA10 PHE 6 HZ -0.06 0.01 0.00 -0.04 7.32 7.23 2dcwA10 ARG 7 H -1.80 0.09 0.07 -0.55 8.46 6.26 2dcwA10 ARG 7 HA -0.29 0.06 0.31 -0.75 4.34 3.66 2dcwA10 ARG 7 HB2 -0.28 0.04 0.01 -0.04 1.90 1.63 2dcwA10 ARG 7 HB3 -0.48 -0.01 0.07 -0.04 1.80 1.34 2dcwA10 ARG 7 HG2 -1.04 0.02 0.03 -0.04 1.67 0.64 2dcwA10 ARG 7 HG3 -2.21 -0.09 0.10 -0.04 1.67 -0.57 2dcwA10 ARG 7 HD2 -0.25 0.00 -0.03 -0.04 3.22 2.90 2dcwA10 ARG 7 HD3 -0.24 0.04 -0.18 -0.04 3.22 2.80 2dcwA10 GLY 8 H -0.10 0.25 0.28 -0.55 8.43 8.31 2dcwA10 GLY 8 HA2 -0.04 -0.00 0.37 -0.51 4.01 3.83 2dcwA10 GLY 8 HA3 -0.06 0.11 0.64 -0.51 4.01 4.19 2dcwA10 ALA 9 H -0.05 0.07 0.13 -0.55 8.40 8.00 2dcwA10 ALA 9 HA 0.00 0.19 0.93 -0.75 4.34 4.71 2dcwA10 ALA 9 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.35 2dcwA10 ARG 10 H 0.01 0.15 0.16 -0.55 8.46 8.23 2dcwA10 ARG 10 HA 0.02 0.21 0.88 -0.75 4.34 4.69 2dcwA10 ARG 10 HB2 0.05 -0.02 0.14 -0.04 1.90 2.03 2dcwA10 ARG 10 HB3 0.07 -0.03 0.02 -0.04 1.80 1.81 2dcwA10 ARG 10 HG2 0.11 -0.04 -0.00 -0.04 1.67 1.69 2dcwA10 ARG 10 HG3 0.11 0.13 0.07 -0.04 1.67 1.94 2dcwA10 ARG 10 HD2 0.04 0.08 -0.04 -0.04 3.22 3.27 2dcwA10 ARG 10 HD3 0.04 -0.04 -0.09 -0.04 3.22 3.10 2dcwA10 CYS 11 H -0.03 0.55 0.13 -0.55 8.50 8.61 2dcwA10 CYS 11 HA -0.13 0.10 0.74 -0.75 4.58 4.53 2dcwA10 CYS 11 HB2 -0.09 0.10 -0.09 -0.04 2.97 2.85 2dcwA10 CYS 11 HB3 -0.05 0.02 -0.32 -0.04 2.97 2.58 2dcwA10 ARG 12 H -0.33 0.13 0.10 -0.55 8.46 7.80 2dcwA10 ARG 12 HA -0.39 0.09 0.98 -0.75 4.34 4.26 2dcwA10 ARG 12 HB2 -0.65 0.03 0.16 -0.04 1.90 1.40 2dcwA10 ARG 12 HB3 -2.31 -0.02 0.02 -0.04 1.80 -0.55 2dcwA10 ARG 12 HG2 -0.35 -0.05 -0.09 -0.04 1.67 1.14 2dcwA10 ARG 12 HG3 -0.38 0.05 -0.16 -0.04 1.67 1.13 2dcwA10 ARG 12 HD2 -1.23 0.03 -0.06 -0.04 3.22 1.91 2dcwA10 ARG 12 HD3 -0.49 -0.06 0.01 -0.04 3.22 2.65 2dcwA10 VAL 13 H -0.36 0.55 0.28 -0.55 8.24 8.17 2dcwA10 VAL 13 HA -0.26 0.13 0.45 -0.75 4.13 3.70 2dcwA10 VAL 13 HB -0.52 0.02 0.04 -0.04 2.12 1.63 2dcwA10 VAL 13 HG13 -0.25 0.03 0.03 -0.04 0.97 0.73 2dcwA10 VAL 13 HG23 -1.57 -0.01 0.13 -0.04 0.95 -0.54 2dcwA10 TYR 14 H -0.47 0.04 -0.01 -0.55 8.29 7.30 2dcwA10 TYR 14 HA -0.05 0.23 0.65 -0.75 4.56 4.63 2dcwA10 TYR 14 HB2 -0.03 -0.04 0.06 -0.04 3.06 3.01 2dcwA10 TYR 14 HB3 -0.02 0.04 0.16 -0.04 2.98 3.12 2dcwA10 TYR 14 HD2 0.00 0.03 -0.00 -0.04 7.15 7.14 2dcwA10 TYR 14 HE2 0.01 -0.00 0.01 -0.04 6.85 6.83 2dcwA10 SER 15 H -0.14 0.15 -0.97 -0.55 8.46 6.96 2dcwA10 SER 15 HA -0.07 -0.02 0.32 -0.75 4.49 3.97 2dcwA10 SER 15 HB2 -0.17 0.17 0.03 -0.04 3.95 3.94 2dcwA10 SER 15 HB3 -0.09 0.20 -0.10 -0.04 3.93 3.90 2dcwA10 GLY 16 H -0.04 -0.01 0.07 -0.55 8.43 7.91 2dcwA10 GLY 16 HA2 -0.01 0.11 0.43 -0.51 4.01 4.03 2dcwA10 GLY 16 HA3 -0.02 -0.10 0.43 -0.51 4.01 3.80 2dcwA10 ARG 17 H -0.02 0.01 0.12 -0.55 8.46 8.02 2dcwA10 ARG 17 HA -0.02 0.06 0.41 -0.75 4.34 4.04 2dcwA10 ARG 17 HB2 -0.02 -0.06 0.16 -0.04 1.90 1.94 2dcwA10 ARG 17 HB3 -0.04 0.16 0.03 -0.04 1.80 1.91 2dcwA10 ARG 17 HG2 -0.04 -0.09 0.14 -0.04 1.67 1.64 2dcwA10 ARG 17 HG3 -0.02 -0.01 0.09 -0.04 1.67 1.69 2dcwA10 ARG 17 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.17 2dcwA10 ARG 17 HD3 -0.02 -0.02 0.05 -0.04 3.22 3.19 2dcwA10 SER 18 H -0.04 0.03 0.15 -0.55 8.46 8.05 2dcwA10 SER 18 HA -0.03 0.12 0.47 -0.75 4.49 4.30 2dcwA10 SER 18 HB2 -0.03 -0.02 0.13 -0.04 3.95 3.99 2dcwA10 SER 18 HB3 -0.01 -0.00 0.17 -0.04 3.93 4.05 2dcwA10 CYS 19 H 0.00 0.03 0.10 -0.55 8.50 8.09 2dcwA10 CYS 19 HA -0.03 -0.06 0.41 -0.75 4.58 4.15 2dcwA10 CYS 19 HB2 0.05 0.07 -0.20 -0.04 2.97 2.85 2dcwA10 CYS 19 HB3 0.05 -0.03 -0.03 -0.04 2.97 2.92 2dcwA10 CYS 20 H -0.02 0.42 0.05 -0.55 8.50 8.41 2dcwA10 CYS 20 HA -0.25 0.06 0.32 -0.75 4.58 3.96 2dcwA10 CYS 20 HB2 0.04 -0.01 -0.09 -0.04 2.97 2.86 2dcwA10 CYS 20 HB3 0.07 -0.02 0.02 -0.04 2.97 2.99 2dcwA10 PHE 21 H -0.19 0.10 0.10 -0.55 8.34 7.81 2dcwA10 PHE 21 HA 0.08 0.06 0.44 -0.75 4.62 4.44 2dcwA10 PHE 21 HB2 0.07 -0.00 0.18 -0.04 3.15 3.35 2dcwA10 PHE 21 HB3 0.05 0.03 0.05 -0.04 3.06 3.15 2dcwA10 PHE 21 HD2 0.04 -0.00 0.06 -0.04 7.28 7.33 2dcwA10 PHE 21 HE2 0.02 0.01 0.01 -0.04 7.38 7.38 2dcwA10 PHE 21 HZ 0.02 0.01 -0.00 -0.04 7.32 7.32 2dcwA10 GLY 22 H 0.14 0.21 0.24 -0.55 8.43 8.48 2dcwA10 GLY 22 HA2 0.04 -0.01 0.35 -0.51 4.01 3.88 2dcwA10 GLY 22 HA3 0.11 0.19 0.86 -0.51 4.01 4.66 2dcwA10 TYR 23 H 0.20 0.64 -0.09 -0.55 8.29 8.49 2dcwA10 TYR 23 HA -0.32 0.11 1.09 -0.75 4.56 4.69 2dcwA10 TYR 23 HB2 -0.05 -0.03 -0.06 -0.04 3.06 2.88 2dcwA10 TYR 23 HB3 -0.15 0.08 -0.12 -0.04 2.98 2.75 2dcwA10 TYR 23 HD2 -0.10 0.01 -0.55 -0.04 7.15 6.46 2dcwA10 TYR 23 HE2 -0.09 0.02 -0.07 -0.04 6.85 6.67 2dcwA10 TYR 24 H -0.56 0.66 0.26 -0.55 8.29 8.10 2dcwA10 TYR 24 HA 0.01 0.15 0.93 -0.75 4.56 4.90 2dcwA10 TYR 24 HB2 -0.02 -0.03 0.11 -0.04 3.06 3.07 2dcwA10 TYR 24 HB3 -0.01 0.02 -0.07 -0.04 2.98 2.88 2dcwA10 TYR 24 HD2 -0.03 -0.03 -0.36 -0.04 7.15 6.69 2dcwA10 TYR 24 HE2 -0.06 -0.11 -0.06 -0.04 6.85 6.58 2dcwA10 CYS 25 H 0.15 0.18 0.14 -0.55 8.50 8.43 2dcwA10 CYS 25 HA 0.09 0.23 1.03 -0.75 4.58 5.17 2dcwA10 CYS 25 HB2 0.00 -0.05 -0.10 -0.04 2.97 2.77 2dcwA10 CYS 25 HB3 -0.03 0.01 0.04 -0.04 2.97 2.96 2dcwA10 ARG 26 H 0.06 0.67 0.32 -0.55 8.46 8.96 2dcwA10 ARG 26 HA -0.06 0.14 0.93 -0.75 4.34 4.59 2dcwA10 ARG 26 HB2 0.05 0.02 0.03 -0.04 1.90 1.96 2dcwA10 ARG 26 HB3 -0.02 0.03 0.06 -0.04 1.80 1.83 2dcwA10 ARG 26 HG2 0.19 -0.11 -0.42 -0.04 1.67 1.28 2dcwA10 ARG 26 HG3 0.24 0.00 -0.10 -0.04 1.67 1.77 2dcwA10 ARG 26 HD2 -0.23 0.04 -0.03 -0.04 3.22 2.95 2dcwA10 ARG 26 HD3 -0.65 -0.02 -0.11 -0.04 3.22 2.40 2dcwA10 ARG 27 H -0.07 0.10 0.09 -0.55 8.46 8.03 2dcwA10 ARG 27 HA -0.09 0.11 0.38 -0.75 4.34 3.98 2dcwA10 ARG 27 HB2 -0.08 -0.01 0.01 -0.04 1.90 1.78 2dcwA10 ARG 27 HB3 -0.13 -0.04 -0.02 -0.04 1.80 1.57 2dcwA10 ARG 27 HG2 -0.13 0.08 -0.12 -0.04 1.67 1.46 2dcwA10 ARG 27 HG3 -0.11 -0.01 -0.10 -0.04 1.67 1.41 2dcwA10 ARG 27 HD2 -0.08 -0.04 -0.01 -0.04 3.22 3.06 2dcwA10 ARG 27 HD3 -0.09 0.05 0.06 -0.04 3.22 3.19 2dcwA10 ASP 28 H -0.20 0.23 0.19 -0.55 8.40 8.07 2dcwA10 ASP 28 HA 0.01 0.11 0.57 -0.75 4.63 4.57 2dcwA10 ASP 28 HB2 -0.55 -0.02 0.24 -0.04 2.71 2.34 2dcwA10 ASP 28 HB3 0.10 0.01 -0.00 -0.04 2.70 2.77 2dcwA10 PHE 29 H -0.58 0.10 0.11 -0.55 8.34 7.42 2dcwA10 PHE 29 HA 0.00 0.19 0.52 -0.75 4.62 4.58 2dcwA10 PHE 29 HB2 0.00 0.08 -0.03 -0.04 3.15 3.16 2dcwA10 PHE 29 HB3 0.00 0.11 -0.04 -0.04 3.06 3.09 2dcwA10 PHE 29 HD2 0.01 0.11 -0.40 -0.04 7.28 6.96 2dcwA10 PHE 29 HE2 0.01 0.04 -0.10 -0.04 7.38 7.29 2dcwA10 PHE 29 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.25 2dcwA10 PRO 30 HA 0.03 -0.01 0.40 -0.51 4.44 4.35 2dcwA10 PRO 30 HB2 0.06 0.05 0.12 -0.04 2.28 2.47 2dcwA10 PRO 30 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 2dcwA10 PRO 30 HG2 0.10 0.04 0.12 -0.04 2.03 2.25 2dcwA10 PRO 30 HG3 0.06 0.06 0.09 -0.04 2.03 2.20 2dcwA10 PRO 30 HD2 0.20 0.12 0.20 -0.04 3.68 4.16 2dcwA10 PRO 30 HD3 0.09 0.14 0.13 -0.04 3.65 3.97 2dcwA10 GLY 31 H -0.01 0.08 0.36 -0.55 8.43 8.32 2dcwA10 GLY 31 HA2 0.03 -0.00 0.33 -0.51 4.01 3.85 2dcwA10 GLY 31 HA3 0.08 0.20 0.92 -0.51 4.01 4.70 2dcwA10 SER 32 H -0.13 0.12 0.30 -0.55 8.46 8.21 2dcwA10 SER 32 HA -0.17 0.18 0.98 -0.75 4.49 4.73 2dcwA10 SER 32 HB2 -0.63 0.08 0.26 -0.04 3.95 3.62 2dcwA10 SER 32 HB3 -0.41 0.10 0.12 -0.04 3.93 3.70 2dcwA10 ILE 33 H -0.02 0.13 0.24 -0.55 8.25 8.05 2dcwA10 ILE 33 HA 0.00 0.20 0.85 -0.75 4.18 4.47 2dcwA10 ILE 33 HB 0.16 0.06 0.06 -0.04 1.89 2.13 2dcwA10 ILE 33 HG12 0.46 -0.07 -0.10 -0.04 1.49 1.74 2dcwA10 ILE 33 HG13 0.26 -0.01 0.13 -0.04 1.21 1.55 2dcwA10 ILE 33 HG23 0.16 -0.03 0.09 -0.04 0.93 1.11 2dcwA10 ILE 33 HD13 0.37 0.02 0.01 -0.04 0.88 1.24 2dcwA10 PHE 34 H 0.16 0.01 0.18 -0.55 8.34 8.14 2dcwA10 PHE 34 HA -0.08 0.09 0.97 -0.75 4.62 4.85 2dcwA10 PHE 34 HB2 -0.05 -0.04 0.10 -0.04 3.15 3.12 2dcwA10 PHE 34 HB3 -0.04 0.13 -0.01 -0.04 3.06 3.10 2dcwA10 PHE 34 HD2 -0.01 -0.10 -0.32 -0.04 7.28 6.81 2dcwA10 PHE 34 HE2 0.03 0.03 -0.07 -0.04 7.38 7.33 2dcwA10 PHE 34 HZ 0.03 0.04 -0.05 -0.04 7.32 7.29 2dcwA10 GLY 35 H -0.05 0.52 0.22 -0.55 8.43 8.58 2dcwA10 GLY 35 HA2 -0.02 0.01 0.69 -0.51 4.01 4.18 2dcwA10 GLY 35 HA3 -0.05 0.27 0.47 -0.51 4.01 4.19 2dcwA10 THR 36 H -0.00 0.50 0.27 -0.55 8.28 8.50 2dcwA10 THR 36 HA 0.00 0.17 1.08 -0.75 4.39 4.90 2dcwA10 THR 36 HB 0.02 0.00 -0.04 -0.04 4.32 4.26 2dcwA10 THR 36 HG23 0.01 0.08 0.07 -0.04 1.22 1.33 2dcwA10 CYS 37 H -0.00 0.38 0.30 -0.55 8.50 8.63 2dcwA10 CYS 37 HA 0.05 0.26 1.02 -0.75 4.58 5.15 2dcwA10 CYS 37 HB2 -0.01 -0.02 -0.10 -0.04 2.97 2.80 2dcwA10 CYS 37 HB3 -0.04 -0.13 0.01 -0.04 2.97 2.78 2dcwA10 SER 38 H 0.04 0.65 0.34 -0.55 8.46 8.94 2dcwA10 SER 38 HA -0.01 0.12 0.92 -0.75 4.49 4.77 2dcwA10 SER 38 HB2 0.14 -0.00 -0.02 -0.04 3.95 4.03 2dcwA10 SER 38 HB3 -0.06 0.03 0.10 -0.04 3.93 3.95 2dcwA10 ARG 39 H -0.26 0.10 0.17 -0.55 8.46 7.91 2dcwA10 ARG 39 HA -1.35 0.11 0.67 -0.75 4.34 3.03 2dcwA10 ARG 39 HB2 -0.75 0.11 0.12 -0.04 1.90 1.34 2dcwA10 ARG 39 HB3 -0.79 -0.06 0.10 -0.04 1.80 1.01 2dcwA10 ARG 39 HG2 -0.25 -0.11 0.11 -0.04 1.67 1.38 2dcwA10 ARG 39 HG3 -0.30 0.13 -0.19 -0.04 1.67 1.27 2dcwA10 ARG 39 HD2 -0.16 0.04 0.00 -0.04 3.22 3.06 2dcwA10 ARG 39 HD3 -0.13 -0.03 0.03 -0.04 3.22 3.05 2dcwA10 ARG 40 H -0.59 0.69 0.43 -0.55 8.46 8.44 2dcwA10 ARG 40 HA -0.23 0.00 0.55 -0.75 4.34 3.91 2dcwA10 ARG 40 HB2 -0.15 0.13 0.22 -0.04 1.90 2.06 2dcwA10 ARG 40 HB3 -0.02 0.05 0.00 -0.04 1.80 1.80 2dcwA10 ARG 40 HG2 0.22 -0.02 -0.02 -0.04 1.67 1.81 2dcwA10 ARG 40 HG3 -0.14 -0.05 -0.24 -0.04 1.67 1.20 2dcwA10 ARG 40 HD2 0.10 -0.00 -0.13 -0.04 3.22 3.14 2dcwA10 ARG 40 HD3 0.01 -0.15 -0.11 -0.04 3.22 2.93 2dcwA10 ASN 41 H 0.07 0.10 0.17 -0.55 8.53 8.33 2dcwA10 ASN 41 HA -0.31 0.22 0.86 -0.75 4.76 4.77 2dcwA10 ASN 41 HB2 -0.05 0.03 0.06 -0.04 2.88 2.88 2dcwA10 ASN 41 HB3 -0.17 -0.04 -0.01 -0.04 2.79 2.52 2dcwA10 ASN 41 HD21 -0.08 0.05 -0.09 -0.04 7.03 6.87 2dcwA10 ASN 41 HD22 -0.16 -0.01 -0.04 -0.04 7.74 7.50 2dcwA10 PHE 42 H -0.87 0.14 0.05 -0.55 8.34 7.11 2dcwA10 PHE 42 HA 0.01 0.27 0.75 -0.75 4.62 4.89 2dcwA10 PHE 42 HB2 0.00 0.02 0.06 -0.04 3.15 3.19 2dcwA10 PHE 42 HB3 -0.00 0.06 -0.08 -0.04 3.06 3.00 2dcwA10 PHE 42 HD2 -0.01 0.02 0.00 -0.04 7.28 7.26 2dcwA10 PHE 42 HE2 -0.01 0.01 0.01 -0.04 7.38 7.36 2dcwA10 PHE 42 HZ -0.01 0.01 0.01 -0.04 7.32 7.29