============================================================================= 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. HIS 3 0.900 8.983 9.187 3.579 -99.200 -91.000 HIS 15 0.900 4.739 -10.383 -4.667 -99.200 -91.000 TRP 22 1.040 9.802 1.760 -2.578 -99.200 -91.000 TRP6 22 1.020 10.539 2.294 -0.425 -99.200 -91.000 PHE 23 1.000 7.829 0.921 3.566 -99.200 -91.000 TRP 28 1.040 -1.216 -4.759 3.431 -99.200 -91.000 TRP6 28 1.020 -1.122 -4.541 5.750 -99.200 -91.000 TYR 37 0.840 7.151 -8.233 -0.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h20A12 GLU 1 H 0.05 0.00 0.15 -0.55 8.60 8.25 1h20A12 GLU 1 HA 0.04 -0.04 0.21 -0.75 4.29 3.75 1h20A12 GLU 1 HB2 -0.12 0.06 0.02 -0.04 2.09 2.01 1h20A12 GLU 1 HB3 -0.18 -0.07 -0.19 -0.04 1.99 1.51 1h20A12 GLU 1 HG2 0.01 0.08 0.04 -0.04 2.34 2.42 1h20A12 GLU 1 HG3 -0.13 0.06 0.01 -0.04 2.34 2.24 1h20A12 GLN 2 H 0.07 0.09 0.05 -0.55 8.47 8.14 1h20A12 GLN 2 HA -0.46 0.16 0.73 -0.75 4.36 4.03 1h20A12 GLN 2 HB2 0.05 0.01 0.01 -0.04 2.15 2.18 1h20A12 GLN 2 HB3 0.07 0.04 0.16 -0.04 2.02 2.25 1h20A12 GLN 2 HG2 0.09 -0.05 -0.66 -0.04 2.40 1.74 1h20A12 GLN 2 HG3 0.12 0.02 -0.11 -0.04 2.39 2.38 1h20A12 GLN 2 HE21 0.20 0.46 0.15 -0.04 6.97 7.74 1h20A12 GLN 2 HE22 0.31 -0.03 0.02 -0.04 7.69 7.95 1h20A12 HIS 3 H 0.06 -0.08 0.13 -0.55 8.41 7.98 1h20A12 HIS 3 HA -0.08 0.18 0.62 -0.75 4.63 4.60 1h20A12 HIS 3 HB2 0.04 0.07 0.16 -0.04 3.26 3.49 1h20A12 HIS 3 HB3 -0.00 0.05 -0.21 -0.04 3.20 2.99 1h20A12 HIS 3 HD2 0.03 0.04 -0.11 -0.04 6.97 6.88 1h20A12 HIS 3 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 1h20A12 ALA 4 H -0.15 -0.06 0.11 -0.55 8.40 7.75 1h20A12 ALA 4 HA -0.16 0.19 0.42 -0.75 4.34 4.03 1h20A12 ALA 4 HB3 -0.40 0.02 0.14 -0.04 1.41 1.13 1h20A12 ASP 5 H 0.30 0.43 -0.43 -0.55 8.40 8.15 1h20A12 ASP 5 HA 0.90 0.17 0.74 -0.75 4.63 5.68 1h20A12 ASP 5 HB2 -0.06 -0.05 0.01 -0.04 2.71 2.57 1h20A12 ASP 5 HB3 0.12 0.13 0.11 -0.04 2.70 3.01 1h20A12 PRO 6 HA 0.07 0.23 0.72 -0.51 4.44 4.95 1h20A12 PRO 6 HB2 0.06 0.05 0.03 -0.04 2.28 2.37 1h20A12 PRO 6 HB3 0.07 0.05 0.06 -0.04 2.02 2.16 1h20A12 PRO 6 HG2 0.12 0.04 0.00 -0.04 2.03 2.15 1h20A12 PRO 6 HG3 0.12 0.09 0.08 -0.04 2.03 2.28 1h20A12 PRO 6 HD2 0.34 -0.09 0.31 -0.04 3.68 4.20 1h20A12 PRO 6 HD3 0.37 0.37 0.33 -0.04 3.65 4.68 1h20A12 ILE 7 H 0.06 -0.03 -0.02 -0.55 8.25 7.72 1h20A12 ILE 7 HA 0.01 0.21 0.59 -0.75 4.18 4.24 1h20A12 ILE 7 HB 0.03 -0.05 -0.00 -0.04 1.89 1.82 1h20A12 ILE 7 HG12 -0.01 -0.13 -0.07 -0.04 1.49 1.24 1h20A12 ILE 7 HG13 -0.01 0.09 0.07 -0.04 1.21 1.31 1h20A12 ILE 7 HG23 -0.05 -0.04 -0.19 -0.04 0.93 0.61 1h20A12 ILE 7 HD13 0.01 0.04 -0.07 -0.04 0.88 0.82 1h20A12 CYS 8 H 0.01 -0.05 -0.28 -0.55 8.50 7.63 1h20A12 CYS 8 HA -0.08 0.26 0.44 -0.75 4.58 4.46 1h20A12 CYS 8 HB2 0.01 -0.07 0.06 -0.04 2.97 2.94 1h20A12 CYS 8 HB3 -0.03 0.07 -0.03 -0.04 2.97 2.94 1h20A12 ASN 9 H -0.08 0.86 0.39 -0.55 8.53 9.15 1h20A12 ASN 9 HA -0.07 -0.04 0.24 -0.75 4.76 4.14 1h20A12 ASN 9 HB2 -0.04 0.20 0.37 -0.04 2.88 3.37 1h20A12 ASN 9 HB3 -0.04 -0.02 0.22 -0.04 2.79 2.92 1h20A12 ASN 9 HD21 -0.06 0.10 -0.12 -0.04 7.03 6.91 1h20A12 ASN 9 HD22 -0.11 -0.06 -0.07 -0.04 7.74 7.47 1h20A12 LYS 10 H -0.02 0.61 0.17 -0.55 8.42 8.61 1h20A12 LYS 10 HA -0.01 0.08 0.37 -0.75 4.32 4.01 1h20A12 LYS 10 HB2 -0.00 -0.00 0.09 -0.04 1.87 1.91 1h20A12 LYS 10 HB3 -0.01 -0.01 0.22 -0.04 1.79 1.95 1h20A12 LYS 10 HG2 -0.00 0.03 0.01 -0.04 1.46 1.46 1h20A12 LYS 10 HG3 -0.00 -0.09 0.02 -0.04 1.46 1.35 1h20A12 LYS 10 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.54 1h20A12 LYS 10 HD3 -0.00 0.12 -0.70 -0.04 1.68 1.06 1h20A12 LYS 10 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 1h20A12 LYS 10 HE3 -0.00 -0.12 0.03 -0.04 2.99 2.86 1h20A12 PRO 11 HA 0.01 0.30 0.56 -0.51 4.44 4.81 1h20A12 PRO 11 HB2 0.00 -0.09 0.22 -0.04 2.28 2.37 1h20A12 PRO 11 HB3 0.01 0.10 0.22 -0.04 2.02 2.31 1h20A12 PRO 11 HG2 0.00 -0.06 0.15 -0.04 2.03 2.09 1h20A12 PRO 11 HG3 0.00 0.11 0.15 -0.04 2.03 2.25 1h20A12 PRO 11 HD2 -0.00 0.00 0.28 -0.04 3.68 3.92 1h20A12 PRO 11 HD3 -0.00 0.35 0.42 -0.04 3.65 4.38 1h20A12 CYS 12 H 0.02 0.63 0.09 -0.55 8.50 8.69 1h20A12 CYS 12 HA 0.00 0.03 0.27 -0.75 4.58 4.13 1h20A12 CYS 12 HB2 -0.00 -0.28 0.00 -0.04 2.97 2.65 1h20A12 CYS 12 HB3 -0.00 0.20 -0.06 -0.04 2.97 3.06 1h20A12 LYS 13 H 0.00 -0.04 0.07 -0.55 8.42 7.90 1h20A12 LYS 13 HA 0.02 0.30 0.85 -0.75 4.32 4.74 1h20A12 LYS 13 HB2 0.01 -0.05 -0.04 -0.04 1.87 1.75 1h20A12 LYS 13 HB3 0.01 -0.05 0.01 -0.04 1.79 1.72 1h20A12 LYS 13 HG2 0.01 0.22 0.08 -0.04 1.46 1.73 1h20A12 LYS 13 HG3 0.01 -0.06 0.02 -0.04 1.46 1.39 1h20A12 LYS 13 HD2 0.01 -0.02 0.08 -0.04 1.69 1.71 1h20A12 LYS 13 HD3 0.01 -0.10 0.06 -0.04 1.68 1.61 1h20A12 LYS 13 HE2 0.03 -0.06 0.20 -0.04 2.99 3.12 1h20A12 LYS 13 HE3 0.03 0.10 0.20 -0.04 2.99 3.27 1h20A12 THR 14 H -0.01 -0.01 0.10 -0.55 8.28 7.81 1h20A12 THR 14 HA 0.03 0.27 0.60 -0.75 4.39 4.54 1h20A12 THR 14 HB 0.01 -0.13 0.17 -0.04 4.32 4.32 1h20A12 THR 14 HG23 0.01 0.05 0.01 -0.04 1.22 1.24 1h20A12 HIS 15 H 0.07 0.16 0.19 -0.55 8.41 8.29 1h20A12 HIS 15 HA 0.00 0.02 0.18 -0.75 4.63 4.08 1h20A12 HIS 15 HB2 0.04 0.34 0.34 -0.04 3.26 3.95 1h20A12 HIS 15 HB3 0.07 -0.05 0.17 -0.04 3.20 3.35 1h20A12 HIS 15 HD2 0.06 -0.05 0.09 -0.04 6.97 7.02 1h20A12 HIS 15 HE1 0.11 0.02 -0.06 -0.04 7.75 7.78 1h20A12 ASP 16 H -0.45 0.01 -0.03 -0.55 8.40 7.37 1h20A12 ASP 16 HA -0.44 0.17 0.31 -0.75 4.63 3.91 1h20A12 ASP 16 HB2 -0.13 -0.03 -0.01 -0.04 2.71 2.50 1h20A12 ASP 16 HB3 -0.11 0.06 0.05 -0.04 2.70 2.66 1h20A12 ASP 17 H -0.12 0.12 -0.70 -0.55 8.40 7.15 1h20A12 ASP 17 HA -0.05 0.09 0.42 -0.75 4.63 4.34 1h20A12 ASP 17 HB2 -0.04 -0.15 -0.04 -0.04 2.71 2.44 1h20A12 ASP 17 HB3 -0.03 0.16 -0.19 -0.04 2.70 2.61 1h20A12 CYS 18 H -0.12 0.31 -1.01 -0.55 8.50 7.13 1h20A12 CYS 18 HA -0.04 0.08 0.43 -0.75 4.58 4.30 1h20A12 CYS 18 HB2 -0.09 0.23 -0.23 -0.04 2.97 2.84 1h20A12 CYS 18 HB3 -0.07 -0.04 -0.12 -0.04 2.97 2.69 1h20A12 SER 19 H -0.07 0.41 -0.22 -0.55 8.46 8.04 1h20A12 SER 19 HA -0.03 0.09 0.58 -0.75 4.49 4.38 1h20A12 SER 19 HB2 0.00 -0.03 0.08 -0.04 3.95 3.96 1h20A12 SER 19 HB3 -0.05 0.05 0.25 -0.04 3.93 4.14 1h20A12 GLY 20 H 0.00 0.07 -0.30 -0.55 8.43 7.66 1h20A12 GLY 20 HA2 0.04 -0.01 0.09 -0.51 4.01 3.62 1h20A12 GLY 20 HA3 0.05 0.10 0.22 -0.51 4.01 3.87 1h20A12 ALA 21 H 0.01 0.17 -0.84 -0.55 8.40 7.19 1h20A12 ALA 21 HA 0.09 -0.06 0.61 -0.75 4.34 4.22 1h20A12 ALA 21 HB3 -0.10 0.01 -0.32 -0.04 1.41 0.96 1h20A12 TRP 22 H -0.36 -0.30 0.06 -0.55 7.97 6.82 1h20A12 TRP 22 HA 0.06 0.30 0.70 -0.75 4.62 4.93 1h20A12 TRP 22 HB2 0.06 0.04 0.06 -0.04 3.23 3.34 1h20A12 TRP 22 HB3 0.03 0.11 -0.13 -0.04 3.23 3.20 1h20A12 TRP 22 HD1 0.01 0.11 0.07 -0.04 7.22 7.37 1h20A12 TRP 22 HE1 -0.02 0.13 -0.04 -0.04 10.20 10.23 1h20A12 TRP 22 HE3 0.03 0.07 -0.10 -0.04 7.59 7.55 1h20A12 TRP 22 HZ2 -0.23 -0.16 -0.54 -0.04 7.44 6.47 1h20A12 TRP 22 HZ3 -0.18 0.29 -0.04 -0.04 7.13 7.16 1h20A12 TRP 22 HH2 -0.53 -0.37 -0.13 -0.04 7.19 6.11 1h20A12 PHE 23 H -1.17 -0.24 0.13 -0.55 8.34 6.51 1h20A12 PHE 23 HA -0.56 0.23 0.41 -0.75 4.62 3.95 1h20A12 PHE 23 HB2 -3.21 0.01 -0.03 -0.04 3.15 -0.11 1h20A12 PHE 23 HB3 -1.07 -0.11 0.10 -0.04 3.06 1.94 1h20A12 PHE 23 HD2 -0.34 0.02 -0.07 -0.04 7.28 6.85 1h20A12 PHE 23 HE2 -0.04 0.06 -0.02 -0.04 7.38 7.33 1h20A12 PHE 23 HZ -0.01 0.08 0.04 -0.04 7.32 7.39 1h20A12 CYS 24 H -0.35 -0.03 0.04 -0.55 8.50 7.61 1h20A12 CYS 24 HA -0.27 0.13 -0.41 -0.75 4.58 3.28 1h20A12 CYS 24 HB2 -0.12 -0.11 -0.08 -0.04 2.97 2.62 1h20A12 CYS 24 HB3 -0.15 0.14 -0.42 -0.04 2.97 2.51 1h20A12 GLN 25 H -0.39 0.36 -0.82 -0.55 8.47 7.07 1h20A12 GLN 25 HA -0.23 0.20 -0.22 -0.75 4.36 3.35 1h20A12 GLN 25 HB2 -0.69 0.01 -0.22 -0.04 2.15 1.22 1h20A12 GLN 25 HB3 -1.83 -0.03 -0.05 -0.04 2.02 0.06 1h20A12 GLN 25 HG2 -0.14 -0.11 -0.68 -0.04 2.40 1.43 1h20A12 GLN 25 HG3 -0.09 0.01 -0.14 -0.04 2.39 2.13 1h20A12 GLN 25 HE21 0.04 0.51 0.01 -0.04 6.97 7.49 1h20A12 GLN 25 HE22 0.06 -0.15 0.13 -0.04 7.69 7.69 1h20A12 ALA 26 H -0.11 0.55 -0.45 -0.55 8.40 7.84 1h20A12 ALA 26 HA 0.09 -0.01 0.76 -0.75 4.34 4.42 1h20A12 ALA 26 HB3 0.16 0.07 -0.21 -0.04 1.41 1.39 1h20A12 CYS 27 H 0.08 0.09 -0.21 -0.55 8.50 7.92 1h20A12 CYS 27 HA 0.18 0.12 0.67 -0.75 4.58 4.79 1h20A12 CYS 27 HB2 0.03 0.07 -0.30 -0.04 2.97 2.73 1h20A12 CYS 27 HB3 0.05 0.15 -0.43 -0.04 2.97 2.70 1h20A12 TRP 28 H 0.49 0.58 0.13 -0.55 7.97 8.61 1h20A12 TRP 28 HA -0.01 0.01 -0.18 -0.75 4.62 3.68 1h20A12 TRP 28 HB2 -0.02 -0.01 0.08 -0.04 3.23 3.24 1h20A12 TRP 28 HB3 -0.02 -0.14 0.05 -0.04 3.23 3.08 1h20A12 TRP 28 HD1 -0.05 0.18 -0.02 -0.04 7.22 7.29 1h20A12 TRP 28 HE1 -0.08 0.52 -0.33 -0.04 10.20 10.27 1h20A12 TRP 28 HE3 -0.02 -0.06 -0.01 -0.04 7.59 7.45 1h20A12 TRP 28 HZ2 -0.08 -0.01 -0.09 -0.04 7.44 7.22 1h20A12 TRP 28 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.05 1h20A12 TRP 28 HH2 -0.04 -0.01 -0.02 -0.04 7.19 7.08 1h20A12 ASN 29 H -0.15 0.07 0.07 -0.55 8.53 7.98 1h20A12 ASN 29 HA -0.02 0.22 0.61 -0.75 4.76 4.82 1h20A12 ASN 29 HB2 -0.04 0.06 0.12 -0.04 2.88 2.98 1h20A12 ASN 29 HB3 -0.10 0.06 0.15 -0.04 2.79 2.86 1h20A12 ASN 29 HD21 -0.09 0.05 0.05 -0.04 7.03 7.00 1h20A12 ASN 29 HD22 -0.09 0.02 0.05 -0.04 7.74 7.67 1h20A12 SER 30 H 0.04 0.06 0.06 -0.55 8.46 8.07 1h20A12 SER 30 HA 0.03 0.13 0.19 -0.75 4.49 4.08 1h20A12 SER 30 HB2 0.04 0.06 0.05 -0.04 3.95 4.06 1h20A12 SER 30 HB3 0.03 0.00 0.09 -0.04 3.93 4.01 1h20A12 ALA 31 H 0.15 -0.08 -0.28 -0.55 8.40 7.64 1h20A12 ALA 31 HA 0.06 0.11 0.16 -0.75 4.34 3.91 1h20A12 ALA 31 HB3 0.13 -0.02 0.00 -0.04 1.41 1.48 1h20A12 ARG 32 H 0.11 0.12 -0.55 -0.55 8.46 7.59 1h20A12 ARG 32 HA 0.08 0.31 0.29 -0.75 4.34 4.26 1h20A12 ARG 32 HB2 0.03 0.21 0.35 -0.04 1.90 2.44 1h20A12 ARG 32 HB3 0.04 0.11 0.19 -0.04 1.80 2.09 1h20A12 ARG 32 HG2 0.02 -0.09 0.00 -0.04 1.67 1.57 1h20A12 ARG 32 HG3 0.03 0.06 -0.43 -0.04 1.67 1.29 1h20A12 ARG 32 HD2 0.02 -0.04 0.12 -0.04 3.22 3.27 1h20A12 ARG 32 HD3 0.02 -0.10 0.02 -0.04 3.22 3.12 1h20A12 THR 33 H 0.12 0.02 -0.30 -0.55 8.28 7.57 1h20A12 THR 33 HA 0.02 0.30 0.11 -0.75 4.39 4.06 1h20A12 THR 33 HB -0.03 -0.13 -0.22 -0.04 4.32 3.91 1h20A12 THR 33 HG23 0.00 0.10 -0.18 -0.04 1.22 1.11 1h20A12 CYS 34 H -0.00 0.73 0.03 -0.55 8.50 8.72 1h20A12 CYS 34 HA 0.05 0.10 0.58 -0.75 4.58 4.56 1h20A12 CYS 34 HB2 -0.03 0.10 0.13 -0.04 2.97 3.12 1h20A12 CYS 34 HB3 -0.05 0.06 -0.16 -0.04 2.97 2.77 1h20A12 GLY 35 H 0.09 0.92 0.39 -0.55 8.43 9.28 1h20A12 GLY 35 HA2 -0.84 0.01 0.16 -0.51 4.01 2.84 1h20A12 GLY 35 HA3 -0.34 0.01 0.72 -0.51 4.01 3.89 1h20A12 PRO 36 HA -0.38 0.30 0.28 -0.51 4.44 4.14 1h20A12 PRO 36 HB2 -0.22 -0.04 -0.06 -0.04 2.28 1.92 1h20A12 PRO 36 HB3 -0.80 0.02 0.03 -0.04 2.02 1.22 1h20A12 PRO 36 HG2 0.19 0.02 -0.05 -0.04 2.03 2.15 1h20A12 PRO 36 HG3 -0.28 0.07 0.03 -0.04 2.03 1.81 1h20A12 PRO 36 HD2 -0.97 0.12 0.07 -0.04 3.68 2.85 1h20A12 PRO 36 HD3 -0.50 0.12 0.16 -0.04 3.65 3.39 1h20A12 TYR 37 H -0.04 0.22 0.19 -0.55 8.29 8.11 1h20A12 TYR 37 HA 0.02 0.08 -0.08 -0.75 4.56 3.84 1h20A12 TYR 37 HB2 -0.06 0.04 0.17 -0.04 3.06 3.17 1h20A12 TYR 37 HB3 -0.04 -0.02 -0.03 -0.04 2.98 2.86 1h20A12 TYR 37 HD2 -0.02 -0.00 0.01 -0.04 7.15 7.10 1h20A12 TYR 37 HE2 -0.07 -0.01 -0.02 -0.04 6.85 6.72 1h20A12 VAL 38 H 0.16 0.06 -0.41 -0.55 8.24 7.50 1h20A12 VAL 38 HA 0.08 -0.01 0.30 -0.75 4.13 3.75 1h20A12 VAL 38 HB -0.11 0.04 0.34 -0.04 2.12 2.36 1h20A12 VAL 38 HG13 -0.16 0.01 -0.06 -0.04 0.97 0.72 1h20A12 VAL 38 HG23 -0.34 0.01 -0.19 -0.04 0.95 0.39 1h20A12 GLY 39 H -0.03 0.54 -0.03 -0.55 8.43 8.37 1h20A12 GLY 39 HA2 -0.08 0.04 0.07 -0.51 4.01 3.54 1h20A12 GLY 39 HA3 -0.10 0.06 0.13 -0.51 4.01 3.59