============================================================================= 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 20.435 -5.095 2.104 -99.200 -91.000 PHE 6 1.000 2.222 -9.926 5.070 -99.200 -91.000 TYR 14 0.840 4.825 10.312 -5.974 -99.200 -91.000 PHE 21 1.000 6.495 -12.613 -6.186 -99.200 -91.000 TYR 23 0.840 -0.394 -9.089 0.878 -99.200 -91.000 TYR 24 0.840 -3.342 -3.288 -4.335 -99.200 -91.000 PHE 29 1.000 -7.107 11.697 2.076 -99.200 -91.000 PHE 34 1.000 4.384 9.343 2.443 -99.200 -91.000 PHE 42 1.000 -9.041 -14.175 -5.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA19 TYR 1 HA 0.00 0.01 0.21 -0.75 4.56 4.03 2dcvA19 TYR 1 HB2 -0.00 -0.03 0.04 -0.04 3.06 3.03 2dcvA19 TYR 1 HB3 0.00 0.01 -0.07 -0.04 2.98 2.88 2dcvA19 TYR 1 HD2 0.00 -0.00 0.04 -0.04 7.15 7.15 2dcvA19 TYR 1 HE2 0.00 0.00 0.02 -0.04 6.85 6.83 2dcvA19 VAL 2 H 0.09 0.25 0.04 -0.55 8.24 8.07 2dcvA19 VAL 2 HA 0.06 0.17 0.71 -0.75 4.13 4.32 2dcvA19 VAL 2 HB 0.02 -0.02 0.21 -0.04 2.12 2.30 2dcvA19 VAL 2 HG13 0.05 -0.01 -0.05 -0.04 0.97 0.92 2dcvA19 VAL 2 HG23 0.03 0.01 0.01 -0.04 0.95 0.95 2dcvA19 SER 3 H 0.03 0.24 -0.61 -0.55 8.46 7.58 2dcvA19 SER 3 HA -0.01 0.11 0.92 -0.75 4.49 4.76 2dcvA19 SER 3 HB2 -0.01 0.05 -0.05 -0.04 3.95 3.90 2dcvA19 SER 3 HB3 -0.02 0.01 -0.03 -0.04 3.93 3.85 2dcvA19 CYS 4 H 0.00 0.10 0.04 -0.55 8.50 8.10 2dcvA19 CYS 4 HA 0.01 0.25 0.73 -0.75 4.58 4.82 2dcvA19 CYS 4 HB2 0.03 -0.00 -0.07 -0.04 2.97 2.88 2dcvA19 CYS 4 HB3 0.03 0.05 -0.08 -0.04 2.97 2.93 2dcvA19 LEU 5 H 0.01 0.27 -0.01 -0.55 8.37 8.09 2dcvA19 LEU 5 HA 0.01 0.13 0.60 -0.75 4.35 4.33 2dcvA19 LEU 5 HB2 -0.01 0.18 0.01 -0.04 1.64 1.77 2dcvA19 LEU 5 HB3 -0.03 -0.10 -0.03 -0.04 1.64 1.45 2dcvA19 LEU 5 HG -0.02 0.01 -0.09 -0.04 1.64 1.50 2dcvA19 LEU 5 HD13 -0.05 0.03 -0.15 -0.04 0.93 0.72 2dcvA19 LEU 5 HD23 -0.03 0.06 -0.14 -0.04 0.89 0.74 2dcvA19 PHE 6 H 0.08 0.24 0.15 -0.55 8.34 8.27 2dcvA19 PHE 6 HA -0.32 0.10 0.72 -0.75 4.62 4.37 2dcvA19 PHE 6 HB2 -0.13 0.02 -0.03 -0.04 3.15 2.97 2dcvA19 PHE 6 HB3 -0.12 0.09 -0.01 -0.04 3.06 2.97 2dcvA19 PHE 6 HD2 -0.23 0.06 -0.03 -0.04 7.28 7.04 2dcvA19 PHE 6 HE2 -0.16 0.03 -0.01 -0.04 7.38 7.19 2dcvA19 PHE 6 HZ -0.05 0.01 -0.00 -0.04 7.32 7.24 2dcvA19 ARG 7 H -1.73 0.10 0.07 -0.55 8.46 6.35 2dcvA19 ARG 7 HA -0.21 0.13 0.33 -0.75 4.34 3.84 2dcvA19 ARG 7 HB2 -0.15 0.05 0.01 -0.04 1.90 1.76 2dcvA19 ARG 7 HB3 -0.15 -0.00 0.01 -0.04 1.80 1.61 2dcvA19 ARG 7 HG2 -1.26 0.01 0.04 -0.04 1.67 0.43 2dcvA19 ARG 7 HG3 -0.92 -0.05 0.09 -0.04 1.67 0.75 2dcvA19 ARG 7 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 2dcvA19 ARG 7 HD3 -0.07 0.02 -0.06 -0.04 3.22 3.07 2dcvA19 GLY 8 H -0.09 0.27 0.22 -0.55 8.43 8.28 2dcvA19 GLY 8 HA2 -0.03 -0.01 0.39 -0.51 4.01 3.85 2dcvA19 GLY 8 HA3 -0.00 0.18 0.82 -0.51 4.01 4.50 2dcvA19 ALA 9 H -0.04 0.32 -0.22 -0.55 8.40 7.91 2dcvA19 ALA 9 HA -0.01 0.12 0.70 -0.75 4.34 4.40 2dcvA19 ALA 9 HB3 -0.01 0.08 0.07 -0.04 1.41 1.51 2dcvA19 ARG 10 H -0.01 0.11 0.19 -0.55 8.46 8.19 2dcvA19 ARG 10 HA -0.03 0.20 0.90 -0.75 4.34 4.65 2dcvA19 ARG 10 HB2 0.04 -0.05 0.08 -0.04 1.90 1.93 2dcvA19 ARG 10 HB3 0.05 0.05 0.11 -0.04 1.80 1.97 2dcvA19 ARG 10 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 2dcvA19 ARG 10 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 2dcvA19 ARG 10 HD2 0.01 0.08 0.03 -0.04 3.22 3.31 2dcvA19 ARG 10 HD3 -0.02 0.02 -0.07 -0.04 3.22 3.12 2dcvA19 CYS 11 H -0.07 0.48 -0.02 -0.55 8.50 8.35 2dcvA19 CYS 11 HA -0.13 0.06 0.52 -0.75 4.58 4.28 2dcvA19 CYS 11 HB2 -0.12 0.09 -0.09 -0.04 2.97 2.81 2dcvA19 CYS 11 HB3 -0.08 0.11 -0.36 -0.04 2.97 2.59 2dcvA19 ARG 12 H -0.37 0.15 0.10 -0.55 8.46 7.79 2dcvA19 ARG 12 HA -0.52 0.10 0.98 -0.75 4.34 4.13 2dcvA19 ARG 12 HB2 -1.06 0.15 0.13 -0.04 1.90 1.08 2dcvA19 ARG 12 HB3 -2.70 -0.03 0.02 -0.04 1.80 -0.95 2dcvA19 ARG 12 HG2 -0.36 -0.07 -0.22 -0.04 1.67 0.98 2dcvA19 ARG 12 HG3 -0.39 0.04 -0.20 -0.04 1.67 1.08 2dcvA19 ARG 12 HD2 -0.73 0.02 -0.04 -0.04 3.22 2.42 2dcvA19 ARG 12 HD3 -0.32 -0.05 0.05 -0.04 3.22 2.86 2dcvA19 VAL 13 H -0.43 0.56 0.25 -0.55 8.24 8.07 2dcvA19 VAL 13 HA -0.26 0.09 0.34 -0.75 4.13 3.54 2dcvA19 VAL 13 HB -0.53 0.03 0.01 -0.04 2.12 1.58 2dcvA19 VAL 13 HG13 -0.24 0.02 0.00 -0.04 0.97 0.71 2dcvA19 VAL 13 HG23 -1.55 0.00 0.15 -0.04 0.95 -0.49 2dcvA19 TYR 14 H -0.57 0.05 -0.12 -0.55 8.29 7.10 2dcvA19 TYR 14 HA -0.05 0.22 0.64 -0.75 4.56 4.61 2dcvA19 TYR 14 HB2 -0.04 -0.04 0.06 -0.04 3.06 3.00 2dcvA19 TYR 14 HB3 -0.02 0.04 0.15 -0.04 2.98 3.10 2dcvA19 TYR 14 HD2 -0.00 0.04 -0.03 -0.04 7.15 7.12 2dcvA19 TYR 14 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 2dcvA19 SER 15 H -0.15 0.35 -0.87 -0.55 8.46 7.24 2dcvA19 SER 15 HA -0.07 -0.04 0.36 -0.75 4.49 3.98 2dcvA19 SER 15 HB2 -0.09 -0.06 0.06 -0.04 3.95 3.82 2dcvA19 SER 15 HB3 -0.21 -0.36 0.14 -0.04 3.93 3.45 2dcvA19 GLY 16 H -0.03 -0.01 0.09 -0.55 8.43 7.93 2dcvA19 GLY 16 HA2 -0.00 0.09 0.37 -0.51 4.01 3.95 2dcvA19 GLY 16 HA3 -0.01 -0.10 0.43 -0.51 4.01 3.83 2dcvA19 ARG 17 H -0.01 0.02 0.12 -0.55 8.46 8.05 2dcvA19 ARG 17 HA -0.01 0.02 0.41 -0.75 4.34 4.00 2dcvA19 ARG 17 HB2 0.00 -0.05 0.16 -0.04 1.90 1.97 2dcvA19 ARG 17 HB3 -0.01 0.07 0.03 -0.04 1.80 1.85 2dcvA19 ARG 17 HG2 -0.02 -0.14 0.15 -0.04 1.67 1.62 2dcvA19 ARG 17 HG3 0.00 -0.03 0.06 -0.04 1.67 1.66 2dcvA19 ARG 17 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 2dcvA19 ARG 17 HD3 -0.02 0.12 -0.05 -0.04 3.22 3.23 2dcvA19 SER 18 H -0.03 0.02 0.16 -0.55 8.46 8.06 2dcvA19 SER 18 HA -0.03 0.10 0.41 -0.75 4.49 4.23 2dcvA19 SER 18 HB2 -0.05 0.07 0.10 -0.04 3.95 4.03 2dcvA19 SER 18 HB3 -0.02 -0.10 0.22 -0.04 3.93 3.99 2dcvA19 CYS 19 H -0.00 0.01 0.12 -0.55 8.50 8.08 2dcvA19 CYS 19 HA -0.00 0.01 0.43 -0.75 4.58 4.26 2dcvA19 CYS 19 HB2 0.06 0.09 -0.31 -0.04 2.97 2.77 2dcvA19 CYS 19 HB3 0.07 -0.01 -0.05 -0.04 2.97 2.94 2dcvA19 CYS 20 H 0.03 0.59 0.15 -0.55 8.50 8.72 2dcvA19 CYS 20 HA 0.06 0.06 0.36 -0.75 4.58 4.31 2dcvA19 CYS 20 HB2 0.07 0.01 -0.09 -0.04 2.97 2.92 2dcvA19 CYS 20 HB3 0.17 -0.04 0.03 -0.04 2.97 3.09 2dcvA19 PHE 21 H 0.26 0.10 0.09 -0.55 8.34 8.24 2dcvA19 PHE 21 HA 0.09 0.05 0.47 -0.75 4.62 4.48 2dcvA19 PHE 21 HB2 0.07 -0.03 0.18 -0.04 3.15 3.34 2dcvA19 PHE 21 HB3 0.09 0.03 0.07 -0.04 3.06 3.21 2dcvA19 PHE 21 HD2 0.04 0.00 0.01 -0.04 7.28 7.29 2dcvA19 PHE 21 HE2 0.02 0.00 0.00 -0.04 7.38 7.37 2dcvA19 PHE 21 HZ 0.02 -0.00 0.00 -0.04 7.32 7.30 2dcvA19 GLY 22 H 0.17 0.18 0.29 -0.55 8.43 8.53 2dcvA19 GLY 22 HA2 0.09 0.02 0.33 -0.51 4.01 3.94 2dcvA19 GLY 22 HA3 0.17 0.18 0.81 -0.51 4.01 4.66 2dcvA19 TYR 23 H 0.23 0.46 0.12 -0.55 8.29 8.55 2dcvA19 TYR 23 HA 0.08 -0.04 1.05 -0.75 4.56 4.90 2dcvA19 TYR 23 HB2 -0.01 -0.02 -0.10 -0.04 3.06 2.89 2dcvA19 TYR 23 HB3 -0.10 0.06 -0.02 -0.04 2.98 2.88 2dcvA19 TYR 23 HD2 -0.09 -0.02 -0.70 -0.04 7.15 6.30 2dcvA19 TYR 23 HE2 -0.14 0.01 -0.07 -0.04 6.85 6.60 2dcvA19 TYR 24 H 0.09 0.77 0.34 -0.55 8.29 8.94 2dcvA19 TYR 24 HA -0.02 0.12 0.88 -0.75 4.56 4.79 2dcvA19 TYR 24 HB2 -0.04 0.02 0.09 -0.04 3.06 3.09 2dcvA19 TYR 24 HB3 -0.04 0.02 -0.14 -0.04 2.98 2.77 2dcvA19 TYR 24 HD2 -0.08 0.02 -0.20 -0.04 7.15 6.85 2dcvA19 TYR 24 HE2 -0.09 0.14 -0.44 -0.04 6.85 6.42 2dcvA19 CYS 25 H 0.04 0.16 0.14 -0.55 8.50 8.29 2dcvA19 CYS 25 HA -0.18 0.11 0.71 -0.75 4.58 4.46 2dcvA19 CYS 25 HB2 -0.08 -0.03 -0.04 -0.04 2.97 2.78 2dcvA19 CYS 25 HB3 -0.08 0.02 0.01 -0.04 2.97 2.88 2dcvA19 ARG 26 H -0.22 0.82 0.39 -0.55 8.46 8.89 2dcvA19 ARG 26 HA -0.09 0.13 0.88 -0.75 4.34 4.51 2dcvA19 ARG 26 HB2 -0.22 0.08 0.05 -0.04 1.90 1.77 2dcvA19 ARG 26 HB3 -0.11 0.08 0.04 -0.04 1.80 1.76 2dcvA19 ARG 26 HG2 -0.10 0.02 -0.13 -0.04 1.67 1.41 2dcvA19 ARG 26 HG3 -0.83 -0.03 -0.20 -0.04 1.67 0.57 2dcvA19 ARG 26 HD2 -0.07 -0.02 -0.09 -0.04 3.22 2.99 2dcvA19 ARG 26 HD3 -0.13 0.02 -0.06 -0.04 3.22 3.00 2dcvA19 ARG 27 H -0.06 0.12 0.09 -0.55 8.46 8.05 2dcvA19 ARG 27 HA -0.12 0.14 0.56 -0.75 4.34 4.16 2dcvA19 ARG 27 HB2 -0.05 0.01 0.00 -0.04 1.90 1.82 2dcvA19 ARG 27 HB3 -0.09 -0.05 -0.08 -0.04 1.80 1.55 2dcvA19 ARG 27 HG2 -0.11 0.01 -0.20 -0.04 1.67 1.34 2dcvA19 ARG 27 HG3 -0.12 0.01 -0.24 -0.04 1.67 1.29 2dcvA19 ARG 27 HD2 -0.07 0.02 -0.04 -0.04 3.22 3.09 2dcvA19 ARG 27 HD3 -0.03 -0.06 -0.02 -0.04 3.22 3.07 2dcvA19 ASP 28 H -0.24 0.14 0.10 -0.55 8.40 7.85 2dcvA19 ASP 28 HA -0.18 0.13 0.59 -0.75 4.63 4.42 2dcvA19 ASP 28 HB2 -0.79 -0.07 0.25 -0.04 2.71 2.06 2dcvA19 ASP 28 HB3 -0.79 0.02 0.02 -0.04 2.70 1.91 2dcvA19 PHE 29 H -0.52 0.09 0.12 -0.55 8.34 7.48 2dcvA19 PHE 29 HA 0.00 0.21 0.55 -0.75 4.62 4.63 2dcvA19 PHE 29 HB2 0.00 0.08 -0.02 -0.04 3.15 3.17 2dcvA19 PHE 29 HB3 0.00 0.11 -0.06 -0.04 3.06 3.07 2dcvA19 PHE 29 HD2 0.01 0.02 -0.38 -0.04 7.28 6.89 2dcvA19 PHE 29 HE2 0.01 0.05 -0.12 -0.04 7.38 7.28 2dcvA19 PHE 29 HZ 0.01 0.00 -0.02 -0.04 7.32 7.26 2dcvA19 PRO 30 HA 0.09 -0.01 0.38 -0.51 4.44 4.39 2dcvA19 PRO 30 HB2 0.06 0.04 0.20 -0.04 2.28 2.54 2dcvA19 PRO 30 HB3 0.05 0.04 0.11 -0.04 2.02 2.18 2dcvA19 PRO 30 HG2 0.05 0.06 0.10 -0.04 2.03 2.19 2dcvA19 PRO 30 HG3 0.06 0.04 0.09 -0.04 2.03 2.18 2dcvA19 PRO 30 HD2 0.15 0.13 0.16 -0.04 3.68 4.07 2dcvA19 PRO 30 HD3 0.13 0.16 0.16 -0.04 3.65 4.06 2dcvA19 GLY 31 H 0.11 0.05 0.39 -0.55 8.43 8.43 2dcvA19 GLY 31 HA2 0.09 -0.00 0.33 -0.51 4.01 3.93 2dcvA19 GLY 31 HA3 0.13 0.20 0.94 -0.51 4.01 4.78 2dcvA19 SER 32 H 0.09 0.08 0.32 -0.55 8.46 8.39 2dcvA19 SER 32 HA 0.11 0.20 0.96 -0.75 4.49 5.00 2dcvA19 SER 32 HB2 -0.63 0.05 0.12 -0.04 3.95 3.44 2dcvA19 SER 32 HB3 -0.20 -0.09 0.20 -0.04 3.93 3.80 2dcvA19 ILE 33 H 0.07 0.11 0.25 -0.55 8.25 8.13 2dcvA19 ILE 33 HA -0.02 0.21 0.93 -0.75 4.18 4.55 2dcvA19 ILE 33 HB 0.17 0.07 0.03 -0.04 1.89 2.11 2dcvA19 ILE 33 HG12 0.40 -0.06 -0.11 -0.04 1.49 1.68 2dcvA19 ILE 33 HG13 0.14 -0.02 0.12 -0.04 1.21 1.41 2dcvA19 ILE 33 HG23 0.22 -0.00 0.08 -0.04 0.93 1.19 2dcvA19 ILE 33 HD13 0.38 0.02 -0.00 -0.04 0.88 1.23 2dcvA19 PHE 34 H 0.16 0.03 0.22 -0.55 8.34 8.20 2dcvA19 PHE 34 HA -0.10 0.12 1.00 -0.75 4.62 4.88 2dcvA19 PHE 34 HB2 -0.07 -0.03 0.10 -0.04 3.15 3.11 2dcvA19 PHE 34 HB3 -0.07 0.12 -0.03 -0.04 3.06 3.03 2dcvA19 PHE 34 HD2 -0.03 -0.10 -0.30 -0.04 7.28 6.81 2dcvA19 PHE 34 HE2 0.01 0.03 -0.07 -0.04 7.38 7.31 2dcvA19 PHE 34 HZ 0.02 0.04 -0.05 -0.04 7.32 7.28 2dcvA19 GLY 35 H -0.09 0.48 0.13 -0.55 8.43 8.41 2dcvA19 GLY 35 HA2 -0.09 0.06 0.65 -0.51 4.01 4.12 2dcvA19 GLY 35 HA3 -0.11 0.25 0.50 -0.51 4.01 4.14 2dcvA19 THR 36 H -0.12 0.51 0.23 -0.55 8.28 8.35 2dcvA19 THR 36 HA -0.08 0.06 0.89 -0.75 4.39 4.51 2dcvA19 THR 36 HB -0.09 0.02 -0.09 -0.04 4.32 4.11 2dcvA19 THR 36 HG23 -0.05 -0.03 -0.03 -0.04 1.22 1.07 2dcvA19 CYS 37 H -0.09 0.47 0.19 -0.55 8.50 8.52 2dcvA19 CYS 37 HA -0.18 0.13 0.77 -0.75 4.58 4.55 2dcvA19 CYS 37 HB2 -0.09 -0.00 -0.18 -0.04 2.97 2.66 2dcvA19 CYS 37 HB3 -0.11 -0.03 -0.15 -0.04 2.97 2.64 2dcvA19 SER 38 H -0.36 0.92 0.42 -0.55 8.46 8.90 2dcvA19 SER 38 HA -0.12 0.14 0.90 -0.75 4.49 4.67 2dcvA19 SER 38 HB2 -0.82 0.00 -0.09 -0.04 3.95 3.00 2dcvA19 SER 38 HB3 -0.20 -0.01 0.08 -0.04 3.93 3.76 2dcvA19 ARG 39 H -0.15 0.14 0.16 -0.55 8.46 8.05 2dcvA19 ARG 39 HA -1.00 0.14 0.87 -0.75 4.34 3.60 2dcvA19 ARG 39 HB2 -0.57 0.18 0.08 -0.04 1.90 1.54 2dcvA19 ARG 39 HB3 -0.74 -0.05 0.11 -0.04 1.80 1.07 2dcvA19 ARG 39 HG2 -0.13 -0.04 0.11 -0.04 1.67 1.57 2dcvA19 ARG 39 HG3 -0.14 -0.06 0.19 -0.04 1.67 1.62 2dcvA19 ARG 39 HD2 -0.22 0.12 -0.06 -0.04 3.22 3.02 2dcvA19 ARG 39 HD3 -0.15 -0.00 0.02 -0.04 3.22 3.04 2dcvA19 ARG 40 H -0.21 0.42 0.23 -0.55 8.46 8.35 2dcvA19 ARG 40 HA -0.14 -0.04 0.34 -0.75 4.34 3.75 2dcvA19 ARG 40 HB2 -0.08 -0.00 -0.18 -0.04 1.90 1.60 2dcvA19 ARG 40 HB3 -0.16 0.17 -0.06 -0.04 1.80 1.71 2dcvA19 ARG 40 HG2 -0.52 -0.04 -0.03 -0.04 1.67 1.05 2dcvA19 ARG 40 HG3 0.01 -0.06 -0.24 -0.04 1.67 1.35 2dcvA19 ARG 40 HD2 -0.06 -0.00 -0.07 -0.04 3.22 3.04 2dcvA19 ARG 40 HD3 -0.16 0.01 -0.05 -0.04 3.22 2.99 2dcvA19 ASN 41 H -0.23 0.02 0.12 -0.55 8.53 7.89 2dcvA19 ASN 41 HA -0.36 0.18 0.55 -0.75 4.76 4.37 2dcvA19 ASN 41 HB2 -0.12 0.01 0.12 -0.04 2.88 2.85 2dcvA19 ASN 41 HB3 -0.06 -0.05 0.05 -0.04 2.79 2.69 2dcvA19 ASN 41 HD21 0.04 -0.01 0.03 -0.04 7.03 7.05 2dcvA19 ASN 41 HD22 0.06 0.03 0.03 -0.04 7.74 7.82 2dcvA19 PHE 42 H -0.08 0.10 0.05 -0.55 8.34 7.85 2dcvA19 PHE 42 HA -0.02 0.19 0.33 -0.75 4.62 4.36 2dcvA19 PHE 42 HB2 -0.02 -0.00 0.09 -0.04 3.15 3.17 2dcvA19 PHE 42 HB3 -0.02 0.03 0.06 -0.04 3.06 3.10 2dcvA19 PHE 42 HD2 -0.02 -0.00 0.03 -0.04 7.28 7.25 2dcvA19 PHE 42 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.33 2dcvA19 PHE 42 HZ -0.01 0.01 -0.00 -0.04 7.32 7.27