============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 8 0.900 19.983 4.031 -6.790 -99.200 -91.000 HIS 12 0.900 23.144 -7.256 -8.262 -99.200 -91.000 TRP 20 1.040 32.113 0.760 4.549 -99.200 -91.000 TRP6 20 1.020 32.818 2.400 6.126 -99.200 -91.000 HIS 29 0.900 46.324 -0.226 12.532 -99.200 -91.000 PHE 31 1.000 47.249 10.922 11.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hthA9 SER 1 HA -0.00 -0.08 0.22 -0.75 4.49 3.87 1hthA9 SER 1 HB2 0.00 -0.12 -0.02 -0.04 3.95 3.77 1hthA9 SER 1 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 1hthA9 VAL 2 H -0.00 0.12 0.05 -0.55 8.24 7.86 1hthA9 VAL 2 HA -0.00 0.27 0.79 -0.75 4.13 4.43 1hthA9 VAL 2 HB -0.01 -0.04 0.10 -0.04 2.12 2.13 1hthA9 VAL 2 HG13 -0.01 0.01 0.09 -0.04 0.97 1.02 1hthA9 VAL 2 HG23 -0.00 0.02 -0.10 -0.04 0.95 0.83 1hthA9 SER 3 H -0.00 0.15 -0.40 -0.55 8.46 7.67 1hthA9 SER 3 HA -0.01 0.04 0.55 -0.75 4.49 4.31 1hthA9 SER 3 HB2 0.01 0.08 0.16 -0.04 3.95 4.17 1hthA9 SER 3 HB3 0.01 -0.09 0.04 -0.04 3.93 3.84 1hthA9 GLU 4 H -0.01 0.31 0.19 -0.55 8.60 8.55 1hthA9 GLU 4 HA 0.01 0.24 0.72 -0.75 4.29 4.50 1hthA9 GLU 4 HB2 -0.00 -0.03 0.21 -0.04 2.09 2.23 1hthA9 GLU 4 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 1hthA9 GLU 4 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 1hthA9 GLU 4 HG3 0.00 0.04 -0.20 -0.04 2.34 2.15 1hthA9 ILE 5 H 0.00 0.19 0.12 -0.55 8.25 8.01 1hthA9 ILE 5 HA 0.03 0.21 0.68 -0.75 4.18 4.34 1hthA9 ILE 5 HB 0.03 0.04 0.16 -0.04 1.89 2.08 1hthA9 ILE 5 HG12 0.00 0.01 -0.12 -0.04 1.49 1.34 1hthA9 ILE 5 HG13 0.01 0.05 0.04 -0.04 1.21 1.26 1hthA9 ILE 5 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.88 1hthA9 ILE 5 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.85 1hthA9 GLN 6 H 0.01 0.08 -0.76 -0.55 8.47 7.25 1hthA9 GLN 6 HA -0.02 0.20 0.65 -0.75 4.36 4.43 1hthA9 GLN 6 HB2 -0.01 -0.09 0.01 -0.04 2.15 2.02 1hthA9 GLN 6 HB3 0.00 0.06 -0.10 -0.04 2.02 1.94 1hthA9 GLN 6 HG2 -0.08 -0.04 -0.05 -0.04 2.40 2.19 1hthA9 GLN 6 HG3 -0.09 0.05 -0.02 -0.04 2.39 2.29 1hthA9 GLN 6 HE21 -0.15 -0.02 -0.10 -0.04 6.97 6.66 1hthA9 GLN 6 HE22 -0.46 0.04 -0.00 -0.04 7.69 7.23 1hthA9 LEU 7 H 0.04 0.22 -0.18 -0.55 8.37 7.90 1hthA9 LEU 7 HA 0.07 0.09 0.28 -0.75 4.35 4.03 1hthA9 LEU 7 HB2 0.03 0.13 0.09 -0.04 1.64 1.85 1hthA9 LEU 7 HB3 0.03 0.03 0.10 -0.04 1.64 1.76 1hthA9 LEU 7 HG 0.02 0.07 0.03 -0.04 1.64 1.73 1hthA9 LEU 7 HD13 0.02 -0.02 0.04 -0.04 0.93 0.94 1hthA9 LEU 7 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 1hthA9 HIS 9 H 0.17 0.31 -0.18 -0.55 8.41 8.16 1hthA9 HIS 9 HA -0.01 -0.06 0.23 -0.75 4.63 4.04 1hthA9 HIS 9 HB2 0.01 -0.05 0.10 -0.04 3.26 3.28 1hthA9 HIS 9 HB3 0.00 0.06 0.24 -0.04 3.20 3.46 1hthA9 HIS 9 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.90 1hthA9 HIS 9 HE1 -0.00 -0.03 -0.09 -0.04 7.75 7.58 1hthA9 ASN 10 H 0.07 0.23 -1.22 -0.55 8.53 7.07 1hthA9 ASN 10 HA -0.36 0.14 0.59 -0.75 4.76 4.38 1hthA9 ASN 10 HB2 0.04 -0.07 0.11 -0.04 2.88 2.92 1hthA9 ASN 10 HB3 -0.03 0.03 -0.00 -0.04 2.79 2.75 1hthA9 ASN 10 HD21 0.20 -0.02 -0.06 -0.04 7.03 7.11 1hthA9 ASN 10 HD22 -0.06 0.03 -0.01 -0.04 7.74 7.67 1hthA9 LEU 11 H -0.04 0.32 0.18 -0.55 8.37 8.28 1hthA9 LEU 11 HA -0.09 0.20 0.78 -0.75 4.35 4.48 1hthA9 LEU 11 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.60 1hthA9 LEU 11 HB3 -0.03 0.06 0.09 -0.04 1.64 1.72 1hthA9 LEU 11 HG -0.06 0.02 0.21 -0.04 1.64 1.77 1hthA9 LEU 11 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.90 1hthA9 LEU 11 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 1hthA9 GLY 12 H -0.08 0.08 -0.03 -0.55 8.43 7.85 1hthA9 GLY 12 HA2 -0.32 0.22 0.62 -0.51 4.01 4.02 1hthA9 GLY 12 HA3 -0.06 0.01 0.08 -0.51 4.01 3.52 1hthA9 HIS 14 H -0.07 0.04 0.02 -0.55 8.41 7.85 1hthA9 HIS 14 HA 0.00 0.03 0.17 -0.75 4.63 4.08 1hthA9 HIS 14 HB2 0.01 -0.06 0.20 -0.04 3.26 3.37 1hthA9 HIS 14 HB3 0.01 -0.04 0.13 -0.04 3.20 3.25 1hthA9 HIS 14 HD2 0.00 -0.02 -0.05 -0.04 6.97 6.86 1hthA9 HIS 14 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.65 1hthA9 LEU 15 H 0.16 0.19 0.12 -0.55 8.37 8.29 1hthA9 LEU 15 HA 0.05 0.18 0.67 -0.75 4.35 4.49 1hthA9 LEU 15 HB2 0.04 0.01 0.20 -0.04 1.64 1.85 1hthA9 LEU 15 HB3 0.04 0.05 0.11 -0.04 1.64 1.80 1hthA9 LEU 15 HG 0.06 -0.02 0.07 -0.04 1.64 1.70 1hthA9 LEU 15 HD13 0.02 0.02 0.02 -0.04 0.93 0.94 1hthA9 LEU 15 HD23 0.05 0.02 0.03 -0.04 0.89 0.95 1hthA9 ASN 16 H 0.09 0.13 -0.69 -0.55 8.53 7.52 1hthA9 ASN 16 HA 0.07 0.09 0.43 -0.75 4.76 4.59 1hthA9 ASN 16 HB2 0.08 0.02 0.05 -0.04 2.88 2.98 1hthA9 ASN 16 HB3 0.09 -0.01 0.04 -0.04 2.79 2.87 1hthA9 ASN 16 HD21 0.07 -0.01 -0.09 -0.04 7.03 6.95 1hthA9 ASN 16 HD22 0.05 0.05 -0.16 -0.04 7.74 7.64 1hthA9 GLU 17 H 0.04 0.20 -0.53 -0.55 8.60 7.76 1hthA9 GLU 17 HA 0.04 0.11 0.25 -0.75 4.29 3.93 1hthA9 GLU 17 HB2 0.01 0.12 0.09 -0.04 2.09 2.27 1hthA9 GLU 17 HB3 0.01 -0.00 0.10 -0.04 1.99 2.05 1hthA9 GLU 17 HG2 0.00 0.00 0.05 -0.04 2.34 2.35 1hthA9 GLU 17 HG3 0.02 -0.01 0.03 -0.04 2.34 2.33 1hthA9 GLU 19 H 0.05 0.40 -0.10 -0.55 8.60 8.41 1hthA9 GLU 19 HA 0.07 -0.04 0.27 -0.75 4.29 3.83 1hthA9 GLU 19 HB2 0.09 0.30 0.11 -0.04 2.09 2.55 1hthA9 GLU 19 HB3 0.16 -0.05 -0.05 -0.04 1.99 2.01 1hthA9 GLU 19 HG2 0.09 -0.05 0.09 -0.04 2.34 2.43 1hthA9 GLU 19 HG3 0.07 0.03 0.09 -0.04 2.34 2.48 1hthA9 ARG 20 H 0.03 0.34 0.59 -0.55 8.46 8.86 1hthA9 ARG 20 HA -0.12 0.08 0.75 -0.75 4.34 4.29 1hthA9 ARG 20 HB2 -0.18 0.05 0.20 -0.04 1.90 1.93 1hthA9 ARG 20 HB3 -0.54 0.00 0.10 -0.04 1.80 1.32 1hthA9 ARG 20 HG2 0.32 -0.02 -0.05 -0.04 1.67 1.89 1hthA9 ARG 20 HG3 0.08 0.16 0.11 -0.04 1.67 1.98 1hthA9 ARG 20 HD2 0.09 0.03 0.04 -0.04 3.22 3.33 1hthA9 ARG 20 HD3 0.41 -0.02 0.02 -0.04 3.22 3.59 1hthA9 VAL 21 H -0.12 0.21 0.09 -0.55 8.24 7.88 1hthA9 VAL 21 HA -0.20 0.04 0.26 -0.75 4.13 3.48 1hthA9 VAL 21 HB -0.08 0.03 0.09 -0.04 2.12 2.12 1hthA9 VAL 21 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.80 1hthA9 VAL 21 HG23 -0.06 0.02 -0.07 -0.04 0.95 0.80 1hthA9 GLU 22 H -0.04 -0.08 -1.23 -0.55 8.60 6.70 1hthA9 GLU 22 HA 0.01 0.06 0.40 -0.75 4.29 4.00 1hthA9 GLU 22 HB2 0.05 -0.02 0.02 -0.04 2.09 2.10 1hthA9 GLU 22 HB3 0.07 0.12 -0.01 -0.04 1.99 2.13 1hthA9 GLU 22 HG2 0.21 -0.02 0.06 -0.04 2.34 2.56 1hthA9 GLU 22 HG3 0.12 -0.01 -0.42 -0.04 2.34 1.99 1hthA9 TRP 23 H 0.19 0.30 0.16 -0.55 7.97 8.07 1hthA9 TRP 23 HA 0.01 0.04 0.49 -0.75 4.62 4.41 1hthA9 TRP 23 HB2 0.01 -0.00 0.09 -0.04 3.23 3.30 1hthA9 TRP 23 HB3 0.01 0.11 0.25 -0.04 3.23 3.56 1hthA9 TRP 23 HD1 0.01 0.07 -0.01 -0.04 7.22 7.25 1hthA9 TRP 23 HE1 0.01 0.01 0.00 -0.04 10.20 10.18 1hthA9 TRP 23 HE3 0.02 -0.03 -0.82 -0.04 7.59 6.72 1hthA9 TRP 23 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.39 1hthA9 TRP 23 HZ3 0.02 0.02 -0.16 -0.04 7.13 6.97 1hthA9 TRP 23 HH2 0.01 0.02 -0.03 -0.04 7.19 7.15 1hthA9 LEU 24 H -1.29 0.38 0.09 -0.55 8.37 7.00 1hthA9 LEU 24 HA -2.01 -0.02 0.23 -0.75 4.35 1.81 1hthA9 LEU 24 HB2 -0.79 0.08 -0.36 -0.04 1.64 0.53 1hthA9 LEU 24 HB3 -0.46 0.04 -0.21 -0.04 1.64 0.97 1hthA9 LEU 24 HG -0.57 0.01 -0.03 -0.04 1.64 1.01 1hthA9 LEU 24 HD13 -1.94 -0.01 0.00 -0.04 0.93 -1.06 1hthA9 LEU 24 HD23 -0.35 -0.02 -0.08 -0.04 0.89 0.40 1hthA9 ARG 25 H -0.18 0.31 -0.78 -0.55 8.46 7.26 1hthA9 ARG 25 HA -0.07 -0.05 0.36 -0.75 4.34 3.84 1hthA9 ARG 25 HB2 -0.04 0.05 0.16 -0.04 1.90 2.03 1hthA9 ARG 25 HB3 0.01 0.30 0.19 -0.04 1.80 2.26 1hthA9 ARG 25 HG2 0.03 -0.02 -0.14 -0.04 1.67 1.49 1hthA9 ARG 25 HG3 0.00 -0.10 -0.03 -0.04 1.67 1.50 1hthA9 ARG 25 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 1hthA9 ARG 25 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 1hthA9 LYS 26 H 0.12 0.48 -0.08 -0.55 8.42 8.39 1hthA9 LYS 26 HA 0.09 -0.06 0.53 -0.75 4.32 4.12 1hthA9 LYS 26 HB2 0.12 -0.09 0.18 -0.04 1.87 2.05 1hthA9 LYS 26 HB3 0.14 0.04 0.16 -0.04 1.79 2.09 1hthA9 LYS 26 HG2 0.42 0.30 -0.06 -0.04 1.46 2.09 1hthA9 LYS 26 HG3 0.19 -0.10 0.14 -0.04 1.46 1.66 1hthA9 LYS 26 HD2 0.13 -0.03 0.07 -0.04 1.69 1.81 1hthA9 LYS 26 HD3 0.25 0.00 0.09 -0.04 1.68 1.98 1hthA9 LYS 26 HE2 0.06 -0.03 0.01 -0.04 2.99 3.00 1hthA9 LYS 26 HE3 0.07 -0.02 0.03 -0.04 2.99 3.03 1hthA9 LYS 27 H 0.08 0.55 -0.66 -0.55 8.42 7.83 1hthA9 LYS 27 HA 0.30 0.13 0.86 -0.75 4.32 4.86 1hthA9 LYS 27 HB2 0.24 -0.02 0.04 -0.04 1.87 2.09 1hthA9 LYS 27 HB3 0.03 0.05 0.10 -0.04 1.79 1.92 1hthA9 LYS 27 HG2 0.33 -0.05 0.01 -0.04 1.46 1.71 1hthA9 LYS 27 HG3 0.15 -0.02 -0.04 -0.04 1.46 1.51 1hthA9 LYS 27 HD2 0.22 -0.01 0.26 -0.04 1.69 2.12 1hthA9 LYS 27 HD3 0.52 0.01 0.06 -0.04 1.68 2.22 1hthA9 LYS 27 HE2 0.16 -0.00 0.04 -0.04 2.99 3.15 1hthA9 LYS 27 HE3 0.14 -0.01 0.05 -0.04 2.99 3.12 1hthA9 LEU 28 H 0.05 0.23 0.20 -0.55 8.37 8.30 1hthA9 LEU 28 HA 0.04 0.16 0.74 -0.75 4.35 4.54 1hthA9 LEU 28 HB2 0.01 0.01 0.18 -0.04 1.64 1.80 1hthA9 LEU 28 HB3 0.03 0.06 -0.08 -0.04 1.64 1.61 1hthA9 LEU 28 HG 0.00 0.00 0.06 -0.04 1.64 1.66 1hthA9 LEU 28 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.72 1hthA9 LEU 28 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1hthA9 GLN 29 H 0.04 0.01 0.14 -0.55 8.47 8.12 1hthA9 GLN 29 HA -0.01 0.26 0.91 -0.75 4.36 4.76 1hthA9 GLN 29 HB2 0.01 0.14 0.14 -0.04 2.15 2.41 1hthA9 GLN 29 HB3 0.01 -0.00 -0.01 -0.04 2.02 1.98 1hthA9 GLN 29 HG2 -0.01 0.01 0.13 -0.04 2.40 2.49 1hthA9 GLN 29 HG3 -0.01 0.01 0.01 -0.04 2.39 2.37 1hthA9 GLN 29 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1hthA9 GLN 29 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 1hthA9 ASP 30 H 0.03 -0.08 -0.05 -0.55 8.40 7.75 1hthA9 ASP 30 HA -0.08 0.25 0.74 -0.75 4.63 4.79 1hthA9 ASP 30 HB2 0.08 0.05 0.10 -0.04 2.71 2.90 1hthA9 ASP 30 HB3 0.12 -0.14 0.01 -0.04 2.70 2.64 1hthA9 VAL 31 H 0.00 0.04 -0.10 -0.55 8.24 7.63 1hthA9 VAL 31 HA 0.01 0.00 0.19 -0.75 4.13 3.58 1hthA9 VAL 31 HB -0.03 -0.02 0.07 -0.04 2.12 2.10 1hthA9 VAL 31 HG13 -0.02 -0.03 -0.24 -0.04 0.97 0.65 1hthA9 VAL 31 HG23 -0.15 0.02 -0.41 -0.04 0.95 0.37 1hthA9 HIS 32 H 0.02 -0.13 -0.78 -0.55 8.41 6.98 1hthA9 HIS 32 HA -0.05 0.19 0.52 -0.75 4.63 4.54 1hthA9 HIS 32 HB2 -0.00 -0.13 0.07 -0.04 3.26 3.16 1hthA9 HIS 32 HB3 -0.03 0.03 -0.03 -0.04 3.20 3.12 1hthA9 HIS 32 HD2 0.01 -0.08 0.03 -0.04 6.97 6.88 1hthA9 HIS 32 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.67 1hthA9 ASN 33 H 0.11 0.03 -0.01 -0.55 8.53 8.11 1hthA9 ASN 33 HA -0.01 0.06 0.33 -0.75 4.76 4.38 1hthA9 ASN 33 HB2 0.07 -0.02 0.11 -0.04 2.88 3.00 1hthA9 ASN 33 HB3 0.11 -0.06 0.06 -0.04 2.79 2.86 1hthA9 ASN 33 HD21 0.07 -0.02 -0.01 -0.04 7.03 7.04 1hthA9 ASN 33 HD22 0.10 0.00 -0.03 -0.04 7.74 7.78 1hthA9 PHE 34 H 0.11 -0.03 -0.39 -0.55 8.34 7.48 1hthA9 PHE 34 HA 0.02 0.23 0.18 -0.75 4.62 4.29 1hthA9 PHE 34 HB2 0.02 -0.10 -0.35 -0.04 3.15 2.67 1hthA9 PHE 34 HB3 0.01 -0.02 -0.01 -0.04 3.06 3.00 1hthA9 PHE 34 HD2 0.01 -0.08 -0.06 -0.04 7.28 7.11 1hthA9 PHE 34 HE2 0.01 -0.05 0.02 -0.04 7.38 7.32 1hthA9 PHE 34 HZ 0.01 -0.05 0.02 -0.04 7.32 7.27