============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 13 0.840 -4.251 -4.655 4.388 -99.200 -91.000 TRP 14 1.040 -0.530 2.192 6.540 -99.200 -91.000 TRP6 14 1.020 -0.003 2.892 8.732 -99.200 -91.000 PHE 15 1.000 -6.845 -3.364 8.542 -99.200 -91.000 TYR 16 0.840 -10.792 3.025 9.117 -99.200 -91.000 TYR 26 0.840 4.692 2.945 3.108 -99.200 -91.000 TYR 32 0.840 -4.649 -6.923 0.395 -99.200 -91.000 PHE 33 1.000 -9.152 -8.528 -1.808 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wxnA17 GLY 1 HA2 -0.10 -0.05 0.19 -0.51 4.01 3.54 1wxnA17 GLY 1 HA3 -0.09 -0.01 0.12 -0.51 4.01 3.52 1wxnA17 THR 2 H -0.25 0.12 0.04 -0.55 8.28 7.64 1wxnA17 THR 2 HA -0.15 0.17 0.56 -0.75 4.39 4.22 1wxnA17 THR 2 HB -1.60 -0.05 0.20 -0.04 4.32 2.82 1wxnA17 THR 2 HG23 -0.40 -0.00 0.01 -0.04 1.22 0.79 1wxnA17 ALA 3 H -0.08 0.63 -0.25 -0.55 8.40 8.15 1wxnA17 ALA 3 HA -0.08 0.27 0.63 -0.75 4.34 4.42 1wxnA17 ALA 3 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1wxnA17 CYS 4 H -0.06 0.64 0.32 -0.55 8.50 8.85 1wxnA17 CYS 4 HA -0.12 0.18 0.82 -0.75 4.58 4.71 1wxnA17 CYS 4 HB2 -0.14 -0.03 -0.05 -0.04 2.97 2.70 1wxnA17 CYS 4 HB3 -0.67 0.01 -0.14 -0.04 2.97 2.13 1wxnA17 SER 5 H 0.08 0.18 0.09 -0.55 8.46 8.26 1wxnA17 SER 5 HA 0.03 0.34 1.01 -0.75 4.49 5.12 1wxnA17 SER 5 HB2 0.04 0.05 -0.21 -0.04 3.95 3.79 1wxnA17 SER 5 HB3 0.03 0.06 -0.19 -0.04 3.93 3.79 1wxnA17 CYS 6 H 0.03 0.81 0.10 -0.55 8.50 8.89 1wxnA17 CYS 6 HA 0.02 0.15 0.88 -0.75 4.58 4.88 1wxnA17 CYS 6 HB2 0.02 0.00 0.18 -0.04 2.97 3.13 1wxnA17 CYS 6 HB3 0.01 0.00 0.07 -0.04 2.97 3.02 1wxnA17 GLY 7 H 0.02 0.26 -0.10 -0.55 8.43 8.06 1wxnA17 GLY 7 HA2 0.01 0.06 0.33 -0.51 4.01 3.90 1wxnA17 GLY 7 HA3 0.01 0.03 0.50 -0.51 4.01 4.04 1wxnA17 ASN 8 H 0.02 0.20 0.28 -0.55 8.53 8.48 1wxnA17 ASN 8 HA 0.02 0.20 0.75 -0.75 4.76 4.97 1wxnA17 ASN 8 HB2 0.01 -0.01 0.07 -0.04 2.88 2.91 1wxnA17 ASN 8 HB3 0.01 0.01 0.12 -0.04 2.79 2.89 1wxnA17 ASN 8 HD21 0.01 0.00 -0.00 -0.04 7.03 7.00 1wxnA17 ASN 8 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 1wxnA17 SER 9 H 0.02 0.39 -0.12 -0.55 8.46 8.20 1wxnA17 SER 9 HA 0.03 0.13 0.80 -0.75 4.49 4.70 1wxnA17 SER 9 HB2 0.03 -0.10 0.17 -0.04 3.95 4.01 1wxnA17 SER 9 HB3 0.04 0.20 -0.04 -0.04 3.93 4.09 1wxnA17 LYS 10 H 0.03 0.16 0.26 -0.55 8.42 8.32 1wxnA17 LYS 10 HA 0.02 0.23 1.03 -0.75 4.32 4.85 1wxnA17 LYS 10 HB2 0.02 0.01 0.10 -0.04 1.87 1.96 1wxnA17 LYS 10 HB3 0.02 0.05 -0.03 -0.04 1.79 1.78 1wxnA17 LYS 10 HG2 0.02 0.01 -0.10 -0.04 1.46 1.35 1wxnA17 LYS 10 HG3 0.02 -0.01 -0.23 -0.04 1.46 1.20 1wxnA17 LYS 10 HD2 0.02 -0.02 -0.19 -0.04 1.69 1.46 1wxnA17 LYS 10 HD3 0.02 -0.10 -0.58 -0.04 1.68 0.98 1wxnA17 LYS 10 HE2 0.02 0.04 -0.00 -0.04 2.99 3.01 1wxnA17 LYS 10 HE3 0.02 -0.14 -0.00 -0.04 2.99 2.83 1wxnA17 GLY 11 H 0.02 0.76 0.25 -0.55 8.43 8.91 1wxnA17 GLY 11 HA2 0.08 0.09 0.75 -0.51 4.01 4.42 1wxnA17 GLY 11 HA3 0.07 0.10 0.41 -0.51 4.01 4.08 1wxnA17 ILE 12 H 0.02 0.54 0.29 -0.55 8.25 8.54 1wxnA17 ILE 12 HA -0.15 0.33 0.98 -0.75 4.18 4.59 1wxnA17 ILE 12 HB -0.08 -0.02 0.08 -0.04 1.89 1.82 1wxnA17 ILE 12 HG12 0.09 -0.04 -0.10 -0.04 1.49 1.40 1wxnA17 ILE 12 HG13 -0.02 -0.00 -0.07 -0.04 1.21 1.08 1wxnA17 ILE 12 HG23 -0.49 0.01 -0.09 -0.04 0.93 0.32 1wxnA17 ILE 12 HD13 -0.06 0.06 -0.30 -0.04 0.88 0.53 1wxnA17 TYR 13 H -0.30 0.62 0.29 -0.55 8.29 8.36 1wxnA17 TYR 13 HA -0.08 0.23 1.18 -0.75 4.56 5.14 1wxnA17 TYR 13 HB2 -0.12 -0.02 -0.57 -0.04 3.06 2.31 1wxnA17 TYR 13 HB3 -0.26 -0.07 -0.13 -0.04 2.98 2.48 1wxnA17 TYR 13 HD2 -0.44 0.09 -0.43 -0.04 7.15 6.33 1wxnA17 TYR 13 HE2 -0.51 0.04 -0.22 -0.04 6.85 6.12 1wxnA17 TRP 14 H 0.26 0.74 0.30 -0.55 7.97 8.71 1wxnA17 TRP 14 HA -0.29 0.13 0.83 -0.75 4.62 4.54 1wxnA17 TRP 14 HB2 -0.11 0.04 0.20 -0.04 3.23 3.32 1wxnA17 TRP 14 HB3 -0.11 0.03 0.08 -0.04 3.23 3.18 1wxnA17 TRP 14 HD1 -0.22 0.10 0.09 -0.04 7.22 7.15 1wxnA17 TRP 14 HE1 -0.14 0.00 -0.00 -0.04 10.20 10.02 1wxnA17 TRP 14 HE3 -0.06 0.01 0.05 -0.04 7.59 7.54 1wxnA17 TRP 14 HZ2 0.08 -0.01 0.01 -0.04 7.44 7.48 1wxnA17 TRP 14 HZ3 -0.02 -0.00 0.02 -0.04 7.13 7.09 1wxnA17 TRP 14 HH2 0.01 -0.01 0.01 -0.04 7.19 7.16 1wxnA17 PHE 15 H 0.10 0.15 0.17 -0.55 8.34 8.21 1wxnA17 PHE 15 HA 0.19 0.27 0.43 -0.75 4.62 4.75 1wxnA17 PHE 15 HB2 -0.05 -0.03 0.19 -0.04 3.15 3.21 1wxnA17 PHE 15 HB3 0.21 0.05 0.04 -0.04 3.06 3.32 1wxnA17 PHE 15 HD2 0.06 0.07 0.08 -0.04 7.28 7.44 1wxnA17 PHE 15 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 1wxnA17 PHE 15 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 1wxnA17 TYR 16 H 0.33 0.47 0.42 -0.55 8.29 8.96 1wxnA17 TYR 16 HA 0.13 0.01 0.27 -0.75 4.56 4.22 1wxnA17 TYR 16 HB2 0.10 -0.01 0.17 -0.04 3.06 3.27 1wxnA17 TYR 16 HB3 0.15 0.01 0.04 -0.04 2.98 3.15 1wxnA17 TYR 16 HD2 0.13 -0.04 -0.07 -0.04 7.15 7.13 1wxnA17 TYR 16 HE2 0.06 -0.04 -0.03 -0.04 6.85 6.81 1wxnA17 ARG 17 H 0.06 0.07 -0.61 -0.55 8.46 7.43 1wxnA17 ARG 17 HA -0.00 0.20 0.78 -0.75 4.34 4.56 1wxnA17 ARG 17 HB2 0.02 -0.06 0.09 -0.04 1.90 1.90 1wxnA17 ARG 17 HB3 -0.09 0.04 0.06 -0.04 1.80 1.77 1wxnA17 ARG 17 HG2 -0.11 0.02 -0.01 -0.04 1.67 1.53 1wxnA17 ARG 17 HG3 -0.06 0.18 -0.11 -0.04 1.67 1.64 1wxnA17 ARG 17 HD2 0.07 -0.07 0.03 -0.04 3.22 3.21 1wxnA17 ARG 17 HD3 -0.20 0.01 0.01 -0.04 3.22 3.00 1wxnA17 PRO 18 HA 0.03 0.08 0.32 -0.51 4.44 4.36 1wxnA17 PRO 18 HB2 0.02 -0.00 0.17 -0.04 2.28 2.43 1wxnA17 PRO 18 HB3 0.05 0.03 0.06 -0.04 2.02 2.11 1wxnA17 PRO 18 HG2 0.02 0.00 -0.03 -0.04 2.03 1.99 1wxnA17 PRO 18 HG3 0.06 0.04 0.07 -0.04 2.03 2.16 1wxnA17 PRO 18 HD2 0.02 0.05 0.16 -0.04 3.68 3.87 1wxnA17 PRO 18 HD3 0.09 0.40 0.34 -0.04 3.65 4.44 1wxnA17 SER 19 H -0.04 0.30 -0.85 -0.55 8.46 7.32 1wxnA17 SER 19 HA -0.04 0.09 0.46 -0.75 4.49 4.24 1wxnA17 SER 19 HB2 -0.04 0.12 -0.19 -0.04 3.95 3.81 1wxnA17 SER 19 HB3 -0.08 -0.03 -0.17 -0.04 3.93 3.61 1wxnA17 CYS 20 H -0.07 0.18 0.06 -0.55 8.50 8.12 1wxnA17 CYS 20 HA -0.24 0.25 0.85 -0.75 4.58 4.70 1wxnA17 CYS 20 HB2 -0.08 0.02 -0.10 -0.04 2.97 2.77 1wxnA17 CYS 20 HB3 -0.04 -0.00 0.09 -0.04 2.97 2.97 1wxnA17 PRO 21 HA -0.14 0.11 0.46 -0.51 4.44 4.37 1wxnA17 PRO 21 HB2 -0.33 -0.02 0.20 -0.04 2.28 2.09 1wxnA17 PRO 21 HB3 -0.30 0.05 0.06 -0.04 2.02 1.79 1wxnA17 PRO 21 HG2 -1.55 0.03 0.10 -0.04 2.03 0.56 1wxnA17 PRO 21 HG3 -0.66 0.07 0.02 -0.04 2.03 1.42 1wxnA17 PRO 21 HD2 -0.75 0.08 0.14 -0.04 3.68 3.11 1wxnA17 PRO 21 HD3 -0.56 0.37 0.25 -0.04 3.65 3.66 1wxnA17 THR 22 H 0.01 0.48 0.11 -0.55 8.28 8.33 1wxnA17 THR 22 HA 0.20 0.02 0.74 -0.75 4.39 4.59 1wxnA17 THR 22 HB 0.26 0.06 -0.04 -0.04 4.32 4.56 1wxnA17 THR 22 HG23 0.03 0.04 0.14 -0.04 1.22 1.39 1wxnA17 ASP 23 H -0.05 0.31 0.16 -0.55 8.40 8.27 1wxnA17 ASP 23 HA -0.05 0.22 0.61 -0.75 4.63 4.66 1wxnA17 ASP 23 HB2 -0.03 0.03 0.01 -0.04 2.71 2.67 1wxnA17 ASP 23 HB3 -0.03 0.03 0.01 -0.04 2.70 2.66 1wxnA17 ARG 24 H -0.26 -0.05 0.17 -0.55 8.46 7.76 1wxnA17 ARG 24 HA -0.16 0.21 0.59 -0.75 4.34 4.23 1wxnA17 ARG 24 HB2 -1.14 -0.01 -0.05 -0.04 1.90 0.66 1wxnA17 ARG 24 HB3 -0.27 0.05 0.08 -0.04 1.80 1.62 1wxnA17 ARG 24 HG2 -0.11 -0.14 0.12 -0.04 1.67 1.51 1wxnA17 ARG 24 HG3 0.05 0.06 0.04 -0.04 1.67 1.78 1wxnA17 ARG 24 HD2 -0.05 0.06 -0.14 -0.04 3.22 3.04 1wxnA17 ARG 24 HD3 0.04 0.01 -0.05 -0.04 3.22 3.17 1wxnA17 GLY 25 H -0.23 -0.09 -0.25 -0.55 8.43 7.31 1wxnA17 GLY 25 HA2 -0.08 0.07 0.16 -0.51 4.01 3.65 1wxnA17 GLY 25 HA3 -0.10 0.20 0.70 -0.51 4.01 4.29 1wxnA17 TYR 26 H -0.07 -0.03 -0.02 -0.55 8.29 7.62 1wxnA17 TYR 26 HA 0.03 0.11 0.38 -0.75 4.56 4.32 1wxnA17 TYR 26 HB2 0.01 -0.05 0.01 -0.04 3.06 2.99 1wxnA17 TYR 26 HB3 0.03 0.14 -0.20 -0.04 2.98 2.90 1wxnA17 TYR 26 HD2 0.02 -0.02 -0.37 -0.04 7.15 6.74 1wxnA17 TYR 26 HE2 0.09 0.11 -0.00 -0.04 6.85 7.01 1wxnA17 THR 27 H 0.13 0.32 0.27 -0.55 8.28 8.45 1wxnA17 THR 27 HA 0.05 0.07 0.48 -0.75 4.39 4.24 1wxnA17 THR 27 HB 0.05 0.06 0.17 -0.04 4.32 4.56 1wxnA17 THR 27 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.16 1wxnA17 GLY 28 H 0.08 0.65 0.28 -0.55 8.43 8.90 1wxnA17 GLY 28 HA2 0.03 0.20 0.86 -0.51 4.01 4.58 1wxnA17 GLY 28 HA3 0.03 -0.01 0.33 -0.51 4.01 3.85 1wxnA17 SER 29 H 0.01 0.16 0.01 -0.55 8.46 8.10 1wxnA17 SER 29 HA -0.02 0.36 0.68 -0.75 4.49 4.76 1wxnA17 SER 29 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.97 1wxnA17 SER 29 HB3 -0.02 -0.02 -0.05 -0.04 3.93 3.80 1wxnA17 CYS 30 H 0.00 0.41 0.10 -0.55 8.50 8.46 1wxnA17 CYS 30 HA -0.01 0.13 0.72 -0.75 4.58 4.67 1wxnA17 CYS 30 HB2 0.01 -0.01 -0.09 -0.04 2.97 2.84 1wxnA17 CYS 30 HB3 -0.02 0.04 0.04 -0.04 2.97 2.99 1wxnA17 ARG 31 H -0.04 0.15 0.15 -0.55 8.46 8.17 1wxnA17 ARG 31 HA 0.00 0.02 0.82 -0.75 4.34 4.43 1wxnA17 ARG 31 HB2 -0.01 -0.01 0.04 -0.04 1.90 1.87 1wxnA17 ARG 31 HB3 -0.06 -0.04 0.13 -0.04 1.80 1.78 1wxnA17 ARG 31 HG2 -0.07 0.10 -0.37 -0.04 1.67 1.29 1wxnA17 ARG 31 HG3 0.01 0.06 -0.11 -0.04 1.67 1.60 1wxnA17 ARG 31 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.06 1wxnA17 ARG 31 HD3 -0.03 -0.05 -0.07 -0.04 3.22 3.03 1wxnA17 TYR 32 H 0.04 0.51 0.44 -0.55 8.29 8.73 1wxnA17 TYR 32 HA -0.33 0.14 0.71 -0.75 4.56 4.32 1wxnA17 TYR 32 HB2 -0.27 0.02 -0.01 -0.04 3.06 2.76 1wxnA17 TYR 32 HB3 -0.63 -0.06 -0.10 -0.04 2.98 2.15 1wxnA17 TYR 32 HD2 -0.48 -0.07 -0.07 -0.04 7.15 6.49 1wxnA17 TYR 32 HE2 -0.03 0.02 0.01 -0.04 6.85 6.81 1wxnA17 PHE 33 H -0.98 0.15 0.12 -0.55 8.34 7.07 1wxnA17 PHE 33 HA -0.14 0.09 0.26 -0.75 4.62 4.08 1wxnA17 PHE 33 HB2 -0.17 -0.04 0.09 -0.04 3.15 2.99 1wxnA17 PHE 33 HB3 -0.08 0.04 0.04 -0.04 3.06 3.02 1wxnA17 PHE 33 HD2 -0.64 -0.01 0.06 -0.04 7.28 6.66 1wxnA17 PHE 33 HE2 -0.27 0.01 0.03 -0.04 7.38 7.11 1wxnA17 PHE 33 HZ -0.16 0.01 0.02 -0.04 7.32 7.15 1wxnA17 LEU 34 H 0.11 0.01 -0.39 -0.55 8.37 7.56 1wxnA17 LEU 34 HA 0.26 0.23 0.79 -0.75 4.35 4.88 1wxnA17 LEU 34 HB2 0.49 -0.01 -0.05 -0.04 1.64 2.02 1wxnA17 LEU 34 HB3 0.73 -0.02 0.12 -0.04 1.64 2.43 1wxnA17 LEU 34 HG 0.44 0.01 -0.04 -0.04 1.64 2.01 1wxnA17 LEU 34 HD13 0.22 0.05 -0.07 -0.04 0.93 1.09 1wxnA17 LEU 34 HD23 0.24 -0.00 -0.18 -0.04 0.89 0.90 1wxnA17 GLY 35 H 0.10 0.58 -0.17 -0.55 8.43 8.39 1wxnA17 GLY 35 HA2 0.17 -0.01 0.32 -0.51 4.01 3.98 1wxnA17 GLY 35 HA3 0.20 0.32 0.64 -0.51 4.01 4.66 1wxnA17 THR 36 H 0.14 0.44 0.27 -0.55 8.28 8.58 1wxnA17 THR 36 HA 0.05 0.06 0.68 -0.75 4.39 4.43 1wxnA17 THR 36 HB 0.05 0.02 0.15 -0.04 4.32 4.50 1wxnA17 THR 36 HG23 -0.01 -0.02 -0.35 -0.04 1.22 0.80 1wxnA17 CYS 37 H 0.05 0.67 0.35 -0.55 8.50 9.02 1wxnA17 CYS 37 HA 0.09 0.03 0.59 -0.75 4.58 4.53 1wxnA17 CYS 37 HB2 0.04 -0.08 -0.06 -0.04 2.97 2.82 1wxnA17 CYS 37 HB3 0.05 0.19 0.11 -0.04 2.97 3.27 1wxnA17 CYS 38 H -0.04 0.61 0.30 -0.55 8.50 8.83 1wxnA17 CYS 38 HA -0.14 0.24 0.84 -0.75 4.58 4.76 1wxnA17 CYS 38 HB2 -0.85 0.09 0.24 -0.04 2.97 2.42 1wxnA17 CYS 38 HB3 -1.42 -0.07 -0.02 -0.04 2.97 1.43 1wxnA17 THR 39 H 0.01 0.66 0.10 -0.55 8.28 8.50 1wxnA17 THR 39 HA 0.08 0.15 0.64 -0.75 4.39 4.51 1wxnA17 THR 39 HB 0.05 0.06 -0.13 -0.04 4.32 4.26 1wxnA17 THR 39 HG23 0.03 -0.02 -0.46 -0.04 1.22 0.73 1wxnA17 PRO 40 HA 0.10 0.07 0.79 -0.51 4.44 4.88 1wxnA17 PRO 40 HB2 0.05 -0.14 0.18 -0.04 2.28 2.33 1wxnA17 PRO 40 HB3 0.07 0.29 0.10 -0.04 2.02 2.43 1wxnA17 PRO 40 HG2 0.11 0.09 0.07 -0.04 2.03 2.25 1wxnA17 PRO 40 HG3 0.18 0.03 -0.01 -0.04 2.03 2.19 1wxnA17 PRO 40 HD2 0.15 0.19 0.21 -0.04 3.68 4.19 1wxnA17 PRO 40 HD3 0.45 0.23 0.06 -0.04 3.65 4.35 1wxnA17 ALA 41 H 0.04 0.20 0.05 -0.55 8.40 8.14 1wxnA17 ALA 41 HA 0.03 0.06 1.00 -0.75 4.34 4.68 1wxnA17 ALA 41 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 1wxnA17 ASP 42 H 0.04 0.48 -0.02 -0.55 8.40 8.35 1wxnA17 ASP 42 HA 0.01 0.17 0.58 -0.75 4.63 4.64 1wxnA17 ASP 42 HB2 0.03 -0.01 0.03 -0.04 2.71 2.72 1wxnA17 ASP 42 HB3 0.02 0.06 0.03 -0.04 2.70 2.77