============================================================================= 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 -4.174 -5.096 4.342 -99.200 -91.000 TRP 14 1.040 -0.434 1.504 6.403 -99.200 -91.000 TRP6 14 1.020 0.253 2.284 8.521 -99.200 -91.000 PHE 15 1.000 -6.787 -3.829 8.438 -99.200 -91.000 TYR 16 0.840 -12.249 0.170 5.137 -99.200 -91.000 TYR 26 0.840 4.520 2.343 3.634 -99.200 -91.000 TYR 32 0.840 -5.052 -6.576 -0.397 -99.200 -91.000 PHE 33 1.000 -13.209 -6.835 0.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wxnA12 GLY 1 HA2 -0.13 -0.04 0.16 -0.51 4.01 3.49 1wxnA12 GLY 1 HA3 -0.13 -0.02 0.11 -0.51 4.01 3.47 1wxnA12 THR 2 H -0.30 0.11 0.05 -0.55 8.28 7.60 1wxnA12 THR 2 HA -0.09 0.14 0.73 -0.75 4.39 4.41 1wxnA12 THR 2 HB -1.05 -0.04 0.15 -0.04 4.32 3.34 1wxnA12 THR 2 HG23 -0.17 -0.01 0.02 -0.04 1.22 1.03 1wxnA12 ALA 3 H -0.04 0.38 0.11 -0.55 8.40 8.31 1wxnA12 ALA 3 HA -0.05 0.27 0.66 -0.75 4.34 4.47 1wxnA12 ALA 3 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 1wxnA12 CYS 4 H -0.06 0.76 0.33 -0.55 8.50 8.98 1wxnA12 CYS 4 HA -0.16 0.14 0.58 -0.75 4.58 4.39 1wxnA12 CYS 4 HB2 -0.62 -0.03 -0.00 -0.04 2.97 2.28 1wxnA12 CYS 4 HB3 -0.64 0.06 -0.20 -0.04 2.97 2.15 1wxnA12 SER 5 H -0.07 0.19 0.10 -0.55 8.46 8.13 1wxnA12 SER 5 HA -0.02 0.21 1.00 -0.75 4.49 4.93 1wxnA12 SER 5 HB2 0.00 -0.04 0.03 -0.04 3.95 3.90 1wxnA12 SER 5 HB3 0.00 0.12 -0.14 -0.04 3.93 3.87 1wxnA12 CYS 6 H 0.00 0.94 0.11 -0.55 8.50 9.00 1wxnA12 CYS 6 HA 0.02 0.12 0.85 -0.75 4.58 4.82 1wxnA12 CYS 6 HB2 0.01 0.05 0.17 -0.04 2.97 3.16 1wxnA12 CYS 6 HB3 0.02 -0.03 0.08 -0.04 2.97 3.00 1wxnA12 GLY 7 H 0.01 0.20 -0.12 -0.55 8.43 7.98 1wxnA12 GLY 7 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 1wxnA12 GLY 7 HA3 0.01 -0.00 0.42 -0.51 4.01 3.93 1wxnA12 ASN 8 H 0.01 0.13 0.32 -0.55 8.53 8.45 1wxnA12 ASN 8 HA 0.01 0.14 0.63 -0.75 4.76 4.78 1wxnA12 ASN 8 HB2 0.01 -0.03 0.07 -0.04 2.88 2.89 1wxnA12 ASN 8 HB3 0.01 -0.01 0.14 -0.04 2.79 2.89 1wxnA12 ASN 8 HD21 0.01 0.01 -0.16 -0.04 7.03 6.85 1wxnA12 ASN 8 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.67 1wxnA12 SER 9 H 0.01 0.30 0.11 -0.55 8.46 8.34 1wxnA12 SER 9 HA 0.02 0.24 0.62 -0.75 4.49 4.62 1wxnA12 SER 9 HB2 0.03 0.02 -0.08 -0.04 3.95 3.88 1wxnA12 SER 9 HB3 0.02 -0.00 0.08 -0.04 3.93 3.99 1wxnA12 LYS 10 H 0.03 0.37 0.08 -0.55 8.42 8.35 1wxnA12 LYS 10 HA 0.00 0.13 0.94 -0.75 4.32 4.65 1wxnA12 LYS 10 HB2 0.02 -0.05 -0.01 -0.04 1.87 1.78 1wxnA12 LYS 10 HB3 0.01 0.05 -0.06 -0.04 1.79 1.75 1wxnA12 LYS 10 HG2 0.00 -0.03 -0.29 -0.04 1.46 1.10 1wxnA12 LYS 10 HG3 0.01 0.13 -0.43 -0.04 1.46 1.14 1wxnA12 LYS 10 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1wxnA12 LYS 10 HD3 0.00 -0.03 -0.11 -0.04 1.68 1.51 1wxnA12 LYS 10 HE2 0.01 0.10 -0.05 -0.04 2.99 3.00 1wxnA12 LYS 10 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.86 1wxnA12 GLY 11 H -0.01 0.64 0.20 -0.55 8.43 8.72 1wxnA12 GLY 11 HA2 0.08 0.10 0.56 -0.51 4.01 4.24 1wxnA12 GLY 11 HA3 0.07 0.10 0.47 -0.51 4.01 4.15 1wxnA12 ILE 12 H 0.02 0.51 0.27 -0.55 8.25 8.51 1wxnA12 ILE 12 HA -0.10 0.28 0.89 -0.75 4.18 4.50 1wxnA12 ILE 12 HB 0.07 -0.02 0.11 -0.04 1.89 2.01 1wxnA12 ILE 12 HG12 0.09 -0.05 -0.19 -0.04 1.49 1.30 1wxnA12 ILE 12 HG13 0.00 -0.00 -0.07 -0.04 1.21 1.10 1wxnA12 ILE 12 HG23 -0.60 -0.00 -0.12 -0.04 0.93 0.17 1wxnA12 ILE 12 HD13 -0.07 0.01 -0.38 -0.04 0.88 0.39 1wxnA12 TYR 13 H -0.16 0.80 0.30 -0.55 8.29 8.69 1wxnA12 TYR 13 HA -0.06 0.23 1.20 -0.75 4.56 5.18 1wxnA12 TYR 13 HB2 -0.22 -0.07 -0.50 -0.04 3.06 2.23 1wxnA12 TYR 13 HB3 -0.38 -0.06 -0.17 -0.04 2.98 2.33 1wxnA12 TYR 13 HD2 -0.36 0.07 -0.43 -0.04 7.15 6.39 1wxnA12 TYR 13 HE2 -0.35 0.01 -0.21 -0.04 6.85 6.26 1wxnA12 TRP 14 H 0.25 0.65 0.32 -0.55 7.97 8.63 1wxnA12 TRP 14 HA -0.32 0.16 0.84 -0.75 4.62 4.55 1wxnA12 TRP 14 HB2 -0.08 0.06 0.18 -0.04 3.23 3.35 1wxnA12 TRP 14 HB3 -0.04 0.03 0.03 -0.04 3.23 3.21 1wxnA12 TRP 14 HD1 -0.23 0.08 0.06 -0.04 7.22 7.10 1wxnA12 TRP 14 HE1 -0.20 0.04 0.01 -0.04 10.20 10.01 1wxnA12 TRP 14 HE3 0.02 0.00 0.01 -0.04 7.59 7.58 1wxnA12 TRP 14 HZ2 0.20 -0.01 0.02 -0.04 7.44 7.61 1wxnA12 TRP 14 HZ3 0.04 -0.00 0.01 -0.04 7.13 7.13 1wxnA12 TRP 14 HH2 0.06 -0.01 0.01 -0.04 7.19 7.21 1wxnA12 PHE 15 H 0.14 0.17 0.13 -0.55 8.34 8.22 1wxnA12 PHE 15 HA 0.02 0.24 0.31 -0.75 4.62 4.43 1wxnA12 PHE 15 HB2 0.09 -0.03 0.20 -0.04 3.15 3.38 1wxnA12 PHE 15 HB3 0.20 0.06 0.06 -0.04 3.06 3.34 1wxnA12 PHE 15 HD2 -0.00 0.03 0.05 -0.04 7.28 7.33 1wxnA12 PHE 15 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.29 1wxnA12 PHE 15 HZ -0.04 0.00 -0.02 -0.04 7.32 7.22 1wxnA12 TYR 16 H -0.14 0.34 0.63 -0.55 8.29 8.57 1wxnA12 TYR 16 HA 0.10 -0.02 0.31 -0.75 4.56 4.20 1wxnA12 TYR 16 HB2 0.12 0.13 -0.05 -0.04 3.06 3.22 1wxnA12 TYR 16 HB3 0.07 -0.03 0.20 -0.04 2.98 3.19 1wxnA12 TYR 16 HD2 0.11 -0.03 -0.09 -0.04 7.15 7.11 1wxnA12 TYR 16 HE2 0.06 -0.03 0.00 -0.04 6.85 6.85 1wxnA12 ARG 17 H 0.15 0.14 -0.40 -0.55 8.46 7.79 1wxnA12 ARG 17 HA 0.09 0.27 0.82 -0.75 4.34 4.76 1wxnA12 ARG 17 HB2 0.23 -0.12 -0.05 -0.04 1.90 1.92 1wxnA12 ARG 17 HB3 0.02 0.01 -0.01 -0.04 1.80 1.77 1wxnA12 ARG 17 HG2 0.15 0.05 -0.10 -0.04 1.67 1.74 1wxnA12 ARG 17 HG3 0.26 0.33 -0.46 -0.04 1.67 1.75 1wxnA12 ARG 17 HD2 0.30 0.03 -0.03 -0.04 3.22 3.49 1wxnA12 ARG 17 HD3 0.57 -0.14 -0.05 -0.04 3.22 3.56 1wxnA12 PRO 18 HA -0.01 0.07 0.44 -0.51 4.44 4.43 1wxnA12 PRO 18 HB2 0.00 0.03 0.17 -0.04 2.28 2.45 1wxnA12 PRO 18 HB3 0.02 0.01 0.00 -0.04 2.02 2.01 1wxnA12 PRO 18 HG2 0.02 0.04 0.01 -0.04 2.03 2.05 1wxnA12 PRO 18 HG3 0.04 0.04 -0.02 -0.04 2.03 2.06 1wxnA12 PRO 18 HD2 0.04 0.13 0.03 -0.04 3.68 3.83 1wxnA12 PRO 18 HD3 0.09 0.22 -0.31 -0.04 3.65 3.60 1wxnA12 SER 19 H -0.12 0.46 -0.54 -0.55 8.46 7.72 1wxnA12 SER 19 HA -0.08 0.12 0.49 -0.75 4.49 4.27 1wxnA12 SER 19 HB2 -0.13 -0.02 -0.02 -0.04 3.95 3.74 1wxnA12 SER 19 HB3 -0.09 -0.01 0.00 -0.04 3.93 3.79 1wxnA12 CYS 20 H -0.10 0.14 -0.06 -0.55 8.50 7.93 1wxnA12 CYS 20 HA -0.31 0.13 0.50 -0.75 4.58 4.14 1wxnA12 CYS 20 HB2 -0.03 -0.00 0.02 -0.04 2.97 2.92 1wxnA12 CYS 20 HB3 0.02 0.05 -0.09 -0.04 2.97 2.91 1wxnA12 PRO 21 HA -0.07 0.03 0.42 -0.51 4.44 4.31 1wxnA12 PRO 21 HB2 -0.09 -0.07 0.14 -0.04 2.28 2.21 1wxnA12 PRO 21 HB3 -0.09 0.02 0.11 -0.04 2.02 2.02 1wxnA12 PRO 21 HG2 -0.22 0.04 0.12 -0.04 2.03 1.93 1wxnA12 PRO 21 HG3 -0.32 0.10 0.13 -0.04 2.03 1.89 1wxnA12 PRO 21 HD2 0.05 0.06 0.24 -0.04 3.68 3.99 1wxnA12 PRO 21 HD3 -0.57 0.44 0.42 -0.04 3.65 3.89 1wxnA12 THR 22 H -0.03 0.19 0.23 -0.55 8.28 8.12 1wxnA12 THR 22 HA -0.00 0.22 0.50 -0.75 4.39 4.35 1wxnA12 THR 22 HB -0.01 0.09 0.11 -0.04 4.32 4.47 1wxnA12 THR 22 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.13 1wxnA12 ASP 23 H -0.06 0.04 -0.13 -0.55 8.40 7.70 1wxnA12 ASP 23 HA -0.05 0.18 0.48 -0.75 4.63 4.48 1wxnA12 ASP 23 HB2 -0.04 0.06 0.08 -0.04 2.71 2.77 1wxnA12 ASP 23 HB3 -0.04 -0.01 0.07 -0.04 2.70 2.68 1wxnA12 ARG 24 H -0.19 0.09 -0.52 -0.55 8.46 7.29 1wxnA12 ARG 24 HA -0.19 0.14 0.58 -0.75 4.34 4.11 1wxnA12 ARG 24 HB2 -1.03 0.17 0.03 -0.04 1.90 1.02 1wxnA12 ARG 24 HB3 -0.85 0.01 0.08 -0.04 1.80 1.00 1wxnA12 ARG 24 HG2 -0.13 -0.13 -0.02 -0.04 1.67 1.35 1wxnA12 ARG 24 HG3 -0.01 0.03 0.04 -0.04 1.67 1.69 1wxnA12 ARG 24 HD2 -0.07 0.03 -0.07 -0.04 3.22 3.07 1wxnA12 ARG 24 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 1wxnA12 GLY 25 H -0.16 0.17 -0.69 -0.55 8.43 7.20 1wxnA12 GLY 25 HA2 -0.05 0.12 0.20 -0.51 4.01 3.76 1wxnA12 GLY 25 HA3 -0.08 0.06 0.38 -0.51 4.01 3.87 1wxnA12 TYR 26 H -0.18 0.11 -0.23 -0.55 8.29 7.44 1wxnA12 TYR 26 HA 0.03 -0.04 0.14 -0.75 4.56 3.93 1wxnA12 TYR 26 HB2 -0.01 0.06 -0.14 -0.04 3.06 2.93 1wxnA12 TYR 26 HB3 0.02 0.03 -0.26 -0.04 2.98 2.73 1wxnA12 TYR 26 HD2 0.00 -0.06 -0.18 -0.04 7.15 6.87 1wxnA12 TYR 26 HE2 0.08 -0.05 0.08 -0.04 6.85 6.92 1wxnA12 THR 27 H 0.15 0.16 0.00 -0.55 8.28 8.04 1wxnA12 THR 27 HA 0.06 0.11 0.59 -0.75 4.39 4.39 1wxnA12 THR 27 HB 0.05 0.13 0.32 -0.04 4.32 4.78 1wxnA12 THR 27 HG23 0.03 -0.03 0.00 -0.04 1.22 1.18 1wxnA12 GLY 28 H 0.06 0.63 0.30 -0.55 8.43 8.87 1wxnA12 GLY 28 HA2 0.02 0.20 0.89 -0.51 4.01 4.62 1wxnA12 GLY 28 HA3 0.02 -0.02 0.35 -0.51 4.01 3.85 1wxnA12 SER 29 H 0.01 0.16 0.01 -0.55 8.46 8.09 1wxnA12 SER 29 HA -0.03 0.27 0.67 -0.75 4.49 4.65 1wxnA12 SER 29 HB2 -0.00 -0.00 0.08 -0.04 3.95 3.98 1wxnA12 SER 29 HB3 -0.02 -0.03 -0.03 -0.04 3.93 3.81 1wxnA12 CYS 30 H 0.00 0.51 0.10 -0.55 8.50 8.56 1wxnA12 CYS 30 HA 0.02 0.10 0.51 -0.75 4.58 4.46 1wxnA12 CYS 30 HB2 0.06 -0.06 -0.07 -0.04 2.97 2.86 1wxnA12 CYS 30 HB3 0.04 0.05 0.03 -0.04 2.97 3.05 1wxnA12 ARG 31 H 0.02 0.15 0.16 -0.55 8.46 8.24 1wxnA12 ARG 31 HA 0.03 0.16 0.94 -0.75 4.34 4.72 1wxnA12 ARG 31 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 1wxnA12 ARG 31 HB3 0.00 -0.05 0.19 -0.04 1.80 1.90 1wxnA12 ARG 31 HG2 -0.01 -0.04 -0.03 -0.04 1.67 1.54 1wxnA12 ARG 31 HG3 -0.03 -0.01 -0.29 -0.04 1.67 1.30 1wxnA12 ARG 31 HD2 0.00 0.09 0.11 -0.04 3.22 3.38 1wxnA12 ARG 31 HD3 -0.00 -0.08 -0.05 -0.04 3.22 3.05 1wxnA12 TYR 32 H 0.10 0.66 0.37 -0.55 8.29 8.86 1wxnA12 TYR 32 HA -0.06 0.17 0.78 -0.75 4.56 4.68 1wxnA12 TYR 32 HB2 -0.14 -0.01 -0.15 -0.04 3.06 2.72 1wxnA12 TYR 32 HB3 -0.23 -0.11 -0.22 -0.04 2.98 2.38 1wxnA12 TYR 32 HD2 -0.38 -0.05 -0.12 -0.04 7.15 6.56 1wxnA12 TYR 32 HE2 -0.25 0.05 -0.02 -0.04 6.85 6.59 1wxnA12 PHE 33 H -0.49 0.15 0.11 -0.55 8.34 7.56 1wxnA12 PHE 33 HA -0.13 0.10 0.27 -0.75 4.62 4.11 1wxnA12 PHE 33 HB2 -0.31 0.01 0.15 -0.04 3.15 2.96 1wxnA12 PHE 33 HB3 -0.15 -0.03 0.08 -0.04 3.06 2.92 1wxnA12 PHE 33 HD2 -0.04 -0.01 -0.07 -0.04 7.28 7.13 1wxnA12 PHE 33 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1wxnA12 PHE 33 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 1wxnA12 LEU 34 H 0.17 0.02 -0.29 -0.55 8.37 7.72 1wxnA12 LEU 34 HA -0.17 0.22 0.61 -0.75 4.35 4.26 1wxnA12 LEU 34 HB2 0.43 -0.02 -0.08 -0.04 1.64 1.93 1wxnA12 LEU 34 HB3 0.54 -0.00 0.08 -0.04 1.64 2.22 1wxnA12 LEU 34 HG 0.52 0.03 -0.04 -0.04 1.64 2.11 1wxnA12 LEU 34 HD13 0.38 0.03 -0.13 -0.04 0.93 1.17 1wxnA12 LEU 34 HD23 0.37 -0.04 -0.08 -0.04 0.89 1.10 1wxnA12 GLY 35 H -0.03 0.41 -0.38 -0.55 8.43 7.88 1wxnA12 GLY 35 HA2 -0.18 0.02 0.35 -0.51 4.01 3.69 1wxnA12 GLY 35 HA3 -0.03 0.31 0.72 -0.51 4.01 4.49 1wxnA12 THR 36 H 0.09 0.55 0.27 -0.55 8.28 8.64 1wxnA12 THR 36 HA 0.05 0.25 0.98 -0.75 4.39 4.91 1wxnA12 THR 36 HB 0.03 0.07 0.14 -0.04 4.32 4.52 1wxnA12 THR 36 HG23 -0.01 0.00 -0.24 -0.04 1.22 0.93 1wxnA12 CYS 37 H 0.05 0.84 0.21 -0.55 8.50 9.05 1wxnA12 CYS 37 HA 0.02 0.07 0.50 -0.75 4.58 4.41 1wxnA12 CYS 37 HB2 0.02 0.02 0.01 -0.04 2.97 2.99 1wxnA12 CYS 37 HB3 -0.04 -0.02 -0.18 -0.04 2.97 2.69 1wxnA12 CYS 38 H -0.02 0.55 0.33 -0.55 8.50 8.82 1wxnA12 CYS 38 HA -0.19 0.25 0.76 -0.75 4.58 4.64 1wxnA12 CYS 38 HB2 -0.83 0.11 0.32 -0.04 2.97 2.53 1wxnA12 CYS 38 HB3 -1.32 -0.04 0.08 -0.04 2.97 1.65 1wxnA12 THR 39 H -0.04 0.52 0.05 -0.55 8.28 8.27 1wxnA12 THR 39 HA 0.04 0.13 0.40 -0.75 4.39 4.20 1wxnA12 THR 39 HB 0.02 0.00 -0.49 -0.04 4.32 3.82 1wxnA12 THR 39 HG23 -0.02 -0.01 -0.45 -0.04 1.22 0.70 1wxnA12 PRO 40 HA 0.10 0.09 0.91 -0.51 4.44 5.02 1wxnA12 PRO 40 HB2 0.07 0.01 0.18 -0.04 2.28 2.50 1wxnA12 PRO 40 HB3 0.14 0.32 -0.03 -0.04 2.02 2.40 1wxnA12 PRO 40 HG2 0.16 -0.12 0.21 -0.04 2.03 2.24 1wxnA12 PRO 40 HG3 0.35 0.12 -0.07 -0.04 2.03 2.39 1wxnA12 PRO 40 HD2 0.16 0.37 0.34 -0.04 3.68 4.50 1wxnA12 PRO 40 HD3 0.35 0.35 0.21 -0.04 3.65 4.52 1wxnA12 ALA 41 H 0.07 0.08 0.20 -0.55 8.40 8.20 1wxnA12 ALA 41 HA 0.04 0.05 0.52 -0.75 4.34 4.20 1wxnA12 ALA 41 HB3 0.02 0.04 0.11 -0.04 1.41 1.55 1wxnA12 ASP 42 H 0.07 0.26 0.19 -0.55 8.40 8.37 1wxnA12 ASP 42 HA 0.03 0.23 0.46 -0.75 4.63 4.59 1wxnA12 ASP 42 HB2 0.05 -0.01 0.06 -0.04 2.71 2.76 1wxnA12 ASP 42 HB3 0.08 0.01 0.13 -0.04 2.70 2.88