============================================================================= 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. TRP 9 1.040 3.281 -13.977 -4.985 -99.200 -91.000 TRP6 9 1.020 4.664 -13.829 -3.080 -99.200 -91.000 TYR 14 0.840 2.015 -9.243 -1.365 -99.200 -91.000 TYR 27 0.840 2.003 6.586 6.760 -99.200 -91.000 HIS 31 0.900 -4.934 5.074 -1.958 -99.200 -91.000 PHE 35 1.000 -0.790 -0.866 -16.108 -99.200 -91.000 TRP 41 1.040 0.323 5.222 -4.177 -99.200 -91.000 TRP6 41 1.020 1.841 7.013 -4.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p00A1 ASP 1 HA 0.23 0.07 0.26 -0.75 4.63 4.44 1p00A1 ASP 1 HB2 0.01 -0.05 -0.02 -0.04 2.71 2.61 1p00A1 ASP 1 HB3 0.48 -0.09 -0.18 -0.04 2.70 2.87 1p00A1 LYS 2 H 0.17 0.54 0.14 -0.55 8.42 8.72 1p00A1 LYS 2 HA 0.14 0.19 0.95 -0.75 4.32 4.84 1p00A1 LYS 2 HB2 0.16 0.05 -0.05 -0.04 1.87 1.98 1p00A1 LYS 2 HB3 -0.27 -0.06 0.08 -0.04 1.79 1.49 1p00A1 LYS 2 HG2 0.02 0.02 -0.09 -0.04 1.46 1.36 1p00A1 LYS 2 HG3 -0.17 0.00 -0.44 -0.04 1.46 0.82 1p00A1 LYS 2 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1p00A1 LYS 2 HD3 0.03 -0.03 0.09 -0.04 1.68 1.72 1p00A1 LYS 2 HE2 0.16 0.02 -0.04 -0.04 2.99 3.08 1p00A1 LYS 2 HE3 0.20 0.01 -0.03 -0.04 2.99 3.13 1p00A1 LEU 3 H -0.30 0.22 0.15 -0.55 8.37 7.89 1p00A1 LEU 3 HA -0.94 0.20 0.85 -0.75 4.35 3.70 1p00A1 LEU 3 HB2 -2.33 0.00 0.05 -0.04 1.64 -0.68 1p00A1 LEU 3 HB3 -0.63 0.02 0.15 -0.04 1.64 1.15 1p00A1 LEU 3 HG -0.69 -0.03 -0.02 -0.04 1.64 0.85 1p00A1 LEU 3 HD13 -0.33 0.03 -0.25 -0.04 0.93 0.34 1p00A1 LEU 3 HD23 -1.24 0.04 0.06 -0.04 0.89 -0.29 1p00A1 ILE 4 H -0.40 0.26 0.32 -0.55 8.25 7.89 1p00A1 ILE 4 HA -0.18 0.25 0.96 -0.75 4.18 4.45 1p00A1 ILE 4 HB -0.13 0.01 0.05 -0.04 1.89 1.78 1p00A1 ILE 4 HG12 -0.25 0.03 0.01 -0.04 1.49 1.24 1p00A1 ILE 4 HG13 -0.17 -0.01 -0.21 -0.04 1.21 0.77 1p00A1 ILE 4 HG23 -0.23 0.00 -0.24 -0.04 0.93 0.42 1p00A1 ILE 4 HD13 -0.14 -0.01 -0.14 -0.04 0.88 0.55 1p00A1 GLY 5 H -0.28 0.10 0.23 -0.55 8.43 7.93 1p00A1 GLY 5 HA2 -0.12 0.08 0.35 -0.51 4.01 3.80 1p00A1 GLY 5 HA3 -0.10 0.20 0.49 -0.51 4.01 4.09 1p00A1 SER 6 H -0.02 0.81 0.27 -0.55 8.46 8.97 1p00A1 SER 6 HA -0.03 0.00 1.16 -0.75 4.49 4.87 1p00A1 SER 6 HB2 0.05 -0.09 0.04 -0.04 3.95 3.91 1p00A1 SER 6 HB3 0.04 0.27 0.12 -0.04 3.93 4.33 1p00A1 CYS 7 H 0.05 0.34 -0.07 -0.55 8.50 8.27 1p00A1 CYS 7 HA 0.11 0.07 0.72 -0.75 4.58 4.72 1p00A1 CYS 7 HB2 0.09 0.07 0.17 -0.04 2.97 3.26 1p00A1 CYS 7 HB3 0.01 -0.14 -0.02 -0.04 2.97 2.78 1p00A1 VAL 8 H 0.28 0.21 -0.67 -0.55 8.24 7.51 1p00A1 VAL 8 HA 0.15 0.21 0.95 -0.75 4.13 4.68 1p00A1 VAL 8 HB 0.07 0.13 -0.01 -0.04 2.12 2.27 1p00A1 VAL 8 HG13 0.04 -0.02 -0.01 -0.04 0.97 0.95 1p00A1 VAL 8 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 1p00A1 TRP 9 H 0.06 0.20 0.12 -0.55 7.97 7.80 1p00A1 TRP 9 HA -0.81 0.03 0.52 -0.75 4.62 3.60 1p00A1 TRP 9 HB2 -0.49 0.03 0.10 -0.04 3.23 2.83 1p00A1 TRP 9 HB3 -0.22 0.01 0.18 -0.04 3.23 3.16 1p00A1 TRP 9 HD1 -0.11 -0.00 -0.03 -0.04 7.22 7.04 1p00A1 TRP 9 HE1 -0.07 0.00 -0.03 -0.04 10.20 10.06 1p00A1 TRP 9 HE3 -0.83 -0.01 0.03 -0.04 7.59 6.73 1p00A1 TRP 9 HZ2 -0.04 0.00 -0.02 -0.04 7.44 7.34 1p00A1 TRP 9 HZ3 0.03 0.02 -0.01 -0.04 7.13 7.13 1p00A1 TRP 9 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.13 1p00A1 GLY 10 H -0.64 0.20 0.19 -0.55 8.43 7.63 1p00A1 GLY 10 HA2 -0.82 0.01 0.35 -0.51 4.01 3.04 1p00A1 GLY 10 HA3 -0.40 0.20 0.80 -0.51 4.01 4.10 1p00A1 ALA 11 H -0.14 0.28 -0.11 -0.55 8.40 7.89 1p00A1 ALA 11 HA -0.08 0.08 0.42 -0.75 4.34 4.01 1p00A1 ALA 11 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 1p00A1 VAL 12 H -0.05 0.16 0.14 -0.55 8.24 7.95 1p00A1 VAL 12 HA -0.04 0.15 0.51 -0.75 4.13 4.00 1p00A1 VAL 12 HB -0.02 0.03 0.24 -0.04 2.12 2.33 1p00A1 VAL 12 HG13 -0.06 0.02 0.06 -0.04 0.97 0.96 1p00A1 VAL 12 HG23 -0.03 0.00 0.04 -0.04 0.95 0.92 1p00A1 ASN 13 H 0.03 0.24 -1.05 -0.55 8.53 7.20 1p00A1 ASN 13 HA 0.02 0.17 0.45 -0.75 4.76 4.64 1p00A1 ASN 13 HB2 -0.03 0.00 0.28 -0.04 2.88 3.09 1p00A1 ASN 13 HB3 -0.02 0.19 0.01 -0.04 2.79 2.93 1p00A1 ASN 13 HD21 -0.03 0.12 -0.16 -0.04 7.03 6.92 1p00A1 ASN 13 HD22 -0.03 -0.01 -0.13 -0.04 7.74 7.53 1p00A1 TYR 14 H 0.17 0.21 0.09 -0.55 8.29 8.21 1p00A1 TYR 14 HA 0.04 0.42 0.68 -0.75 4.56 4.95 1p00A1 TYR 14 HB2 0.13 0.06 0.17 -0.04 3.06 3.37 1p00A1 TYR 14 HB3 0.19 -0.03 0.12 -0.04 2.98 3.21 1p00A1 TYR 14 HD2 0.22 -0.01 -0.15 -0.04 7.15 7.17 1p00A1 TYR 14 HE2 0.03 0.01 -0.25 -0.04 6.85 6.60 1p00A1 THR 15 H -0.20 0.39 0.22 -0.55 8.28 8.14 1p00A1 THR 15 HA -0.20 0.14 0.61 -0.75 4.39 4.19 1p00A1 THR 15 HB -0.16 -0.13 -0.34 -0.04 4.32 3.66 1p00A1 THR 15 HG23 -0.11 0.04 -0.21 -0.04 1.22 0.89 1p00A1 SER 16 H -0.20 0.20 0.07 -0.55 8.46 7.99 1p00A1 SER 16 HA -0.31 0.11 0.33 -0.75 4.49 3.87 1p00A1 SER 16 HB2 -0.09 -0.04 0.04 -0.04 3.95 3.83 1p00A1 SER 16 HB3 -0.07 0.04 0.05 -0.04 3.93 3.90 1p00A1 ASN 17 H -0.13 0.08 -0.36 -0.55 8.53 7.58 1p00A1 ASN 17 HA -0.07 0.17 0.52 -0.75 4.76 4.63 1p00A1 ASN 17 HB2 -0.04 0.21 -0.19 -0.04 2.88 2.82 1p00A1 ASN 17 HB3 -0.04 -0.08 0.05 -0.04 2.79 2.67 1p00A1 ASN 17 HD21 -0.02 0.11 0.01 -0.04 7.03 7.10 1p00A1 ASN 17 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 1p00A1 CYS 18 H -0.06 0.30 -0.05 -0.55 8.50 8.14 1p00A1 CYS 18 HA -0.08 0.08 0.20 -0.75 4.58 4.02 1p00A1 CYS 18 HB2 -0.04 0.08 -0.05 -0.04 2.97 2.92 1p00A1 CYS 18 HB3 -0.01 -0.01 -0.08 -0.04 2.97 2.83 1p00A1 ARG 19 H -0.01 0.12 -0.20 -0.55 8.46 7.82 1p00A1 ARG 19 HA 0.01 0.04 0.26 -0.75 4.34 3.90 1p00A1 ARG 19 HB2 0.03 0.12 0.13 -0.04 1.90 2.14 1p00A1 ARG 19 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 1p00A1 ARG 19 HG2 0.03 0.05 -0.11 -0.04 1.67 1.60 1p00A1 ARG 19 HG3 0.05 -0.22 0.17 -0.04 1.67 1.63 1p00A1 ARG 19 HD2 0.04 0.04 0.08 -0.04 3.22 3.33 1p00A1 ARG 19 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 1p00A1 ALA 20 H -0.01 0.01 -0.30 -0.55 8.40 7.55 1p00A1 ALA 20 HA 0.01 0.11 0.35 -0.75 4.34 4.05 1p00A1 ALA 20 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 1p00A1 GLU 21 H -0.03 0.64 -0.09 -0.55 8.60 8.57 1p00A1 GLU 21 HA -0.01 0.05 0.34 -0.75 4.29 3.91 1p00A1 GLU 21 HB2 -0.07 0.04 0.01 -0.04 2.09 2.03 1p00A1 GLU 21 HB3 -0.05 0.04 -0.05 -0.04 1.99 1.89 1p00A1 GLU 21 HG2 -0.06 0.09 0.05 -0.04 2.34 2.37 1p00A1 GLU 21 HG3 -0.08 -0.11 -0.05 -0.04 2.34 2.05 1p00A1 CYS 22 H -0.03 0.39 -0.31 -0.55 8.50 7.99 1p00A1 CYS 22 HA -0.02 0.05 0.34 -0.75 4.58 4.19 1p00A1 CYS 22 HB2 -0.02 0.07 -0.06 -0.04 2.97 2.92 1p00A1 CYS 22 HB3 -0.14 -0.01 0.06 -0.04 2.97 2.85 1p00A1 LYS 23 H 0.04 0.43 -0.30 -0.55 8.42 8.04 1p00A1 LYS 23 HA 0.10 0.28 0.36 -0.75 4.32 4.30 1p00A1 LYS 23 HB2 0.03 0.05 0.17 -0.04 1.87 2.08 1p00A1 LYS 23 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.74 1p00A1 LYS 23 HG2 0.06 0.18 -0.12 -0.04 1.46 1.53 1p00A1 LYS 23 HG3 0.05 0.04 0.00 -0.04 1.46 1.51 1p00A1 LYS 23 HD2 0.03 -0.05 -0.00 -0.04 1.69 1.62 1p00A1 LYS 23 HD3 0.02 -0.10 -0.12 -0.04 1.68 1.44 1p00A1 LYS 23 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.88 1p00A1 LYS 23 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1p00A1 ARG 24 H 0.04 0.50 -0.25 -0.55 8.46 8.20 1p00A1 ARG 24 HA 0.03 0.00 0.41 -0.75 4.34 4.02 1p00A1 ARG 24 HB2 0.03 0.16 0.13 -0.04 1.90 2.17 1p00A1 ARG 24 HB3 0.02 -0.06 0.03 -0.04 1.80 1.74 1p00A1 ARG 24 HG2 0.01 -0.06 0.01 -0.04 1.67 1.59 1p00A1 ARG 24 HG3 0.01 0.41 0.06 -0.04 1.67 2.12 1p00A1 ARG 24 HD2 -0.00 -0.09 -0.14 -0.04 3.22 2.95 1p00A1 ARG 24 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1p00A1 ARG 25 H 0.10 0.42 -0.26 -0.55 8.46 8.17 1p00A1 ARG 25 HA 0.05 0.05 0.49 -0.75 4.34 4.17 1p00A1 ARG 25 HB2 0.34 0.05 0.11 -0.04 1.90 2.35 1p00A1 ARG 25 HB3 0.19 -0.05 0.16 -0.04 1.80 2.05 1p00A1 ARG 25 HG2 0.05 -0.05 -0.03 -0.04 1.67 1.61 1p00A1 ARG 25 HG3 0.06 0.30 0.07 -0.04 1.67 2.06 1p00A1 ARG 25 HD2 0.03 -0.04 -0.07 -0.04 3.22 3.10 1p00A1 ARG 25 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.22 1p00A1 GLY 26 H 0.03 0.34 -0.99 -0.55 8.43 7.27 1p00A1 GLY 26 HA2 -0.04 0.02 0.28 -0.51 4.01 3.77 1p00A1 GLY 26 HA3 -0.12 -0.03 0.43 -0.51 4.01 3.79 1p00A1 TYR 27 H 0.13 0.32 -0.00 -0.55 8.29 8.19 1p00A1 TYR 27 HA 0.02 0.18 0.93 -0.75 4.56 4.94 1p00A1 TYR 27 HB2 0.02 0.06 -0.30 -0.04 3.06 2.80 1p00A1 TYR 27 HB3 0.03 -0.07 0.00 -0.04 2.98 2.91 1p00A1 TYR 27 HD2 0.02 0.11 -0.17 -0.04 7.15 7.08 1p00A1 TYR 27 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.73 1p00A1 LYS 28 H 0.17 0.37 0.18 -0.55 8.42 8.59 1p00A1 LYS 28 HA 0.06 0.07 0.40 -0.75 4.32 4.09 1p00A1 LYS 28 HB2 0.10 -0.06 -0.01 -0.04 1.87 1.85 1p00A1 LYS 28 HB3 0.06 -0.03 0.02 -0.04 1.79 1.80 1p00A1 LYS 28 HG2 0.09 0.10 0.09 -0.04 1.46 1.70 1p00A1 LYS 28 HG3 0.06 -0.06 -0.06 -0.04 1.46 1.36 1p00A1 LYS 28 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 1p00A1 LYS 28 HD3 0.03 0.03 -0.06 -0.04 1.68 1.65 1p00A1 LYS 28 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1p00A1 LYS 28 HE3 0.02 0.05 0.00 -0.04 2.99 3.01 1p00A1 GLY 29 H 0.15 0.20 -0.12 -0.55 8.43 8.11 1p00A1 GLY 29 HA2 0.07 0.18 0.31 -0.51 4.01 4.06 1p00A1 GLY 29 HA3 0.08 0.02 0.42 -0.51 4.01 4.01 1p00A1 GLY 30 H 0.08 0.28 0.16 -0.55 8.43 8.40 1p00A1 GLY 30 HA2 0.05 0.13 0.64 -0.51 4.01 4.32 1p00A1 GLY 30 HA3 -0.00 0.10 0.11 -0.51 4.01 3.70 1p00A1 HIS 31 H -0.14 0.91 0.24 -0.55 8.41 8.87 1p00A1 HIS 31 HA 0.05 0.12 0.93 -0.75 4.63 4.98 1p00A1 HIS 31 HB2 0.05 0.06 -0.01 -0.04 3.26 3.32 1p00A1 HIS 31 HB3 0.05 0.01 -0.10 -0.04 3.20 3.11 1p00A1 HIS 31 HD2 0.06 -0.02 -0.27 -0.04 6.97 6.69 1p00A1 HIS 31 HE1 0.06 0.06 -0.15 -0.04 7.75 7.68 1p00A1 CYS 32 H 0.11 0.18 0.16 -0.55 8.50 8.40 1p00A1 CYS 32 HA 0.06 0.16 0.83 -0.75 4.58 4.88 1p00A1 CYS 32 HB2 0.04 -0.11 0.04 -0.04 2.97 2.90 1p00A1 CYS 32 HB3 0.07 0.02 0.15 -0.04 2.97 3.17 1p00A1 GLY 33 H 0.17 0.70 0.18 -0.55 8.43 8.93 1p00A1 GLY 33 HA2 0.11 0.09 0.50 -0.51 4.01 4.21 1p00A1 GLY 33 HA3 0.18 0.02 0.36 -0.51 4.01 4.06 1p00A1 SER 34 H 0.12 0.18 0.13 -0.55 8.46 8.35 1p00A1 SER 34 HA 0.13 0.11 0.33 -0.75 4.49 4.31 1p00A1 SER 34 HB2 0.34 0.07 -0.08 -0.04 3.95 4.24 1p00A1 SER 34 HB3 0.21 -0.02 0.28 -0.04 3.93 4.36 1p00A1 PHE 35 H 0.27 0.14 0.15 -0.55 8.34 8.34 1p00A1 PHE 35 HA 0.04 0.10 0.62 -0.75 4.62 4.63 1p00A1 PHE 35 HB2 0.04 -0.00 0.11 -0.04 3.15 3.26 1p00A1 PHE 35 HB3 0.04 0.01 0.20 -0.04 3.06 3.27 1p00A1 PHE 35 HD2 0.03 -0.01 0.02 -0.04 7.28 7.27 1p00A1 PHE 35 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1p00A1 PHE 35 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1p00A1 ALA 36 H 0.01 0.24 0.16 -0.55 8.40 8.27 1p00A1 ALA 36 HA -0.08 0.02 0.28 -0.75 4.34 3.82 1p00A1 ALA 36 HB3 -0.34 0.03 0.02 -0.04 1.41 1.08 1p00A1 ASN 37 H 0.04 0.07 -0.30 -0.55 8.53 7.80 1p00A1 ASN 37 HA 0.08 0.02 0.14 -0.75 4.76 4.25 1p00A1 ASN 37 HB2 0.06 -0.03 0.05 -0.04 2.88 2.92 1p00A1 ASN 37 HB3 0.05 -0.01 -0.07 -0.04 2.79 2.72 1p00A1 ASN 37 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.93 1p00A1 ASN 37 HD22 0.05 0.04 0.16 -0.04 7.74 7.94 1p00A1 VAL 38 H 0.09 0.16 -0.35 -0.55 8.24 7.60 1p00A1 VAL 38 HA 0.07 0.18 0.68 -0.75 4.13 4.30 1p00A1 VAL 38 HB 0.05 0.25 -0.02 -0.04 2.12 2.35 1p00A1 VAL 38 HG13 0.15 -0.02 0.07 -0.04 0.97 1.13 1p00A1 VAL 38 HG23 0.06 -0.03 -0.07 -0.04 0.95 0.87 1p00A1 ASN 39 H 0.15 0.19 0.08 -0.55 8.53 8.40 1p00A1 ASN 39 HA -0.01 0.20 0.90 -0.75 4.76 5.10 1p00A1 ASN 39 HB2 0.36 -0.09 0.01 -0.04 2.88 3.12 1p00A1 ASN 39 HB3 0.05 0.09 -0.09 -0.04 2.79 2.79 1p00A1 ASN 39 HD21 0.25 -0.12 0.03 -0.04 7.03 7.15 1p00A1 ASN 39 HD22 0.14 0.06 -0.02 -0.04 7.74 7.88 1p00A1 CYS 40 H -0.17 0.53 0.25 -0.55 8.50 8.56 1p00A1 CYS 40 HA -0.03 0.17 0.84 -0.75 4.58 4.81 1p00A1 CYS 40 HB2 -0.06 -0.03 -0.15 -0.04 2.97 2.69 1p00A1 CYS 40 HB3 -0.14 0.01 -0.13 -0.04 2.97 2.67 1p00A1 TRP 41 H -0.10 0.70 0.23 -0.55 7.97 8.26 1p00A1 TRP 41 HA -0.19 0.30 0.96 -0.75 4.62 4.93 1p00A1 TRP 41 HB2 -0.82 -0.01 0.04 -0.04 3.23 2.40 1p00A1 TRP 41 HB3 -0.16 0.07 -0.20 -0.04 3.23 2.91 1p00A1 TRP 41 HD1 -0.11 0.04 -0.35 -0.04 7.22 6.76 1p00A1 TRP 41 HE1 0.00 -0.08 -0.15 -0.04 10.20 9.93 1p00A1 TRP 41 HE3 -0.02 -0.03 -0.72 -0.04 7.59 6.78 1p00A1 TRP 41 HZ2 0.01 -0.03 -0.06 -0.04 7.44 7.32 1p00A1 TRP 41 HZ3 0.00 0.22 -0.05 -0.04 7.13 7.27 1p00A1 TRP 41 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 1p00A1 CYS 42 H -0.15 0.88 0.31 -0.55 8.50 9.00 1p00A1 CYS 42 HA -0.07 0.02 0.72 -0.75 4.58 4.49 1p00A1 CYS 42 HB2 -0.63 -0.05 0.09 -0.04 2.97 2.35 1p00A1 CYS 42 HB3 -0.49 0.12 0.08 -0.04 2.97 2.65 1p00A1 GLU 43 H 0.09 0.35 -0.38 -0.55 8.60 8.12 1p00A1 GLU 43 HA 0.19 0.10 0.37 -0.75 4.29 4.19 1p00A1 GLU 43 HB2 0.12 -0.20 -0.01 -0.04 2.09 1.96 1p00A1 GLU 43 HB3 0.11 0.08 -0.10 -0.04 1.99 2.03 1p00A1 GLU 43 HG2 0.19 -0.09 -0.24 -0.04 2.34 2.15 1p00A1 GLU 43 HG3 0.10 0.04 -0.14 -0.04 2.34 2.30 1p00A1 THR 44 H 0.15 0.37 0.13 -0.55 8.28 8.39 1p00A1 THR 44 HA 0.13 0.07 0.26 -0.75 4.39 4.10 1p00A1 THR 44 HB 0.41 0.07 -0.45 -0.04 4.32 4.31 1p00A1 THR 44 HG23 0.22 0.02 -0.11 -0.04 1.22 1.30