============================================================================= 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 14.844 9.101 2.530 -99.200 -91.000 HIS 12 0.900 18.111 -5.145 1.930 -99.200 -91.000 TRP 20 1.040 36.202 -6.059 3.458 -99.200 -91.000 TRP6 20 1.020 38.123 -6.807 2.265 -99.200 -91.000 HIS 29 0.900 48.578 -1.140 7.476 -99.200 -91.000 PHE 31 1.000 54.236 -10.298 1.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hthA8 SER 1 HA -0.00 -0.02 0.14 -0.75 4.49 3.85 1hthA8 SER 1 HB2 -0.00 -0.01 -0.03 -0.04 3.95 3.87 1hthA8 SER 1 HB3 -0.00 -0.07 0.12 -0.04 3.93 3.94 1hthA8 VAL 2 H -0.00 0.16 0.11 -0.55 8.24 7.96 1hthA8 VAL 2 HA -0.00 0.06 0.41 -0.75 4.13 3.84 1hthA8 VAL 2 HB -0.00 0.25 0.06 -0.04 2.12 2.39 1hthA8 VAL 2 HG13 -0.00 -0.02 -0.22 -0.04 0.97 0.69 1hthA8 VAL 2 HG23 -0.00 0.00 -0.14 -0.04 0.95 0.77 1hthA8 SER 3 H -0.01 0.19 0.09 -0.55 8.46 8.19 1hthA8 SER 3 HA -0.01 0.01 0.42 -0.75 4.49 4.16 1hthA8 SER 3 HB2 -0.00 0.01 0.19 -0.04 3.95 4.10 1hthA8 SER 3 HB3 -0.02 0.00 0.05 -0.04 3.93 3.93 1hthA8 GLU 4 H -0.00 0.19 0.38 -0.55 8.60 8.63 1hthA8 GLU 4 HA 0.00 0.17 0.66 -0.75 4.29 4.37 1hthA8 GLU 4 HB2 0.00 -0.03 0.11 -0.04 2.09 2.13 1hthA8 GLU 4 HB3 0.00 0.01 0.11 -0.04 1.99 2.07 1hthA8 GLU 4 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 1hthA8 GLU 4 HG3 0.00 0.20 0.00 -0.04 2.34 2.50 1hthA8 ILE 5 H 0.00 0.09 0.03 -0.55 8.25 7.82 1hthA8 ILE 5 HA 0.01 0.19 0.68 -0.75 4.18 4.31 1hthA8 ILE 5 HB 0.01 0.03 0.09 -0.04 1.89 1.98 1hthA8 ILE 5 HG12 0.00 -0.08 0.08 -0.04 1.49 1.45 1hthA8 ILE 5 HG13 0.00 0.06 0.03 -0.04 1.21 1.26 1hthA8 ILE 5 HG23 0.01 0.01 0.09 -0.04 0.93 1.00 1hthA8 ILE 5 HD13 0.00 0.02 -0.13 -0.04 0.88 0.73 1hthA8 GLN 6 H 0.02 0.22 -0.85 -0.55 8.47 7.31 1hthA8 GLN 6 HA 0.06 0.16 0.60 -0.75 4.36 4.42 1hthA8 GLN 6 HB2 -0.00 -0.06 -0.00 -0.04 2.15 2.04 1hthA8 GLN 6 HB3 0.03 0.13 -0.00 -0.04 2.02 2.13 1hthA8 GLN 6 HG2 0.06 0.03 -0.12 -0.04 2.40 2.33 1hthA8 GLN 6 HG3 0.18 -0.02 -0.01 -0.04 2.39 2.49 1hthA8 GLN 6 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.91 1hthA8 GLN 6 HE22 -0.06 0.01 -0.01 -0.04 7.69 7.59 1hthA8 LEU 7 H 0.04 0.20 -0.14 -0.55 8.37 7.92 1hthA8 LEU 7 HA 0.04 0.15 0.29 -0.75 4.35 4.07 1hthA8 LEU 7 HB2 0.01 0.09 0.13 -0.04 1.64 1.83 1hthA8 LEU 7 HB3 0.00 0.01 0.12 -0.04 1.64 1.73 1hthA8 LEU 7 HG 0.01 0.04 0.04 -0.04 1.64 1.68 1hthA8 LEU 7 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1hthA8 LEU 7 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 1hthA8 HIS 9 H 0.13 0.41 -0.25 -0.55 8.41 8.16 1hthA8 HIS 9 HA -0.02 -0.08 0.20 -0.75 4.63 3.98 1hthA8 HIS 9 HB2 -0.01 -0.06 0.11 -0.04 3.26 3.27 1hthA8 HIS 9 HB3 -0.01 0.06 0.20 -0.04 3.20 3.40 1hthA8 HIS 9 HD2 -0.01 -0.03 0.04 -0.04 6.97 6.93 1hthA8 HIS 9 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.58 1hthA8 ASN 10 H -0.15 0.19 -0.41 -0.55 8.53 7.62 1hthA8 ASN 10 HA -0.47 0.15 0.60 -0.75 4.76 4.28 1hthA8 ASN 10 HB2 -0.11 0.07 0.18 -0.04 2.88 2.97 1hthA8 ASN 10 HB3 -0.13 -0.01 0.02 -0.04 2.79 2.63 1hthA8 ASN 10 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.90 1hthA8 ASN 10 HD22 -0.09 -0.01 -0.01 -0.04 7.74 7.60 1hthA8 LEU 11 H -0.11 0.07 0.19 -0.55 8.37 7.96 1hthA8 LEU 11 HA -0.10 0.21 0.75 -0.75 4.35 4.45 1hthA8 LEU 11 HB2 -0.11 0.01 0.18 -0.04 1.64 1.69 1hthA8 LEU 11 HB3 -0.20 -0.06 0.00 -0.04 1.64 1.35 1hthA8 LEU 11 HG -0.09 0.02 0.07 -0.04 1.64 1.60 1hthA8 LEU 11 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.71 1hthA8 LEU 11 HD23 -0.08 0.00 0.02 -0.04 0.89 0.79 1hthA8 GLY 12 H -0.10 0.05 -0.01 -0.55 8.43 7.83 1hthA8 GLY 12 HA2 -0.04 0.06 0.15 -0.51 4.01 3.67 1hthA8 GLY 12 HA3 -0.06 0.23 0.40 -0.51 4.01 4.07 1hthA8 HIS 14 H -0.31 0.18 -0.13 -0.55 8.41 7.60 1hthA8 HIS 14 HA -0.00 -0.03 0.22 -0.75 4.63 4.06 1hthA8 HIS 14 HB2 0.00 -0.07 0.11 -0.04 3.26 3.27 1hthA8 HIS 14 HB3 0.00 -0.02 0.07 -0.04 3.20 3.21 1hthA8 HIS 14 HD2 -0.00 0.03 0.05 -0.04 6.97 7.00 1hthA8 HIS 14 HE1 -0.00 0.01 0.00 -0.04 7.75 7.71 1hthA8 LEU 15 H 0.09 0.17 0.04 -0.55 8.37 8.11 1hthA8 LEU 15 HA 0.03 0.18 0.62 -0.75 4.35 4.43 1hthA8 LEU 15 HB2 0.03 0.01 0.22 -0.04 1.64 1.86 1hthA8 LEU 15 HB3 0.03 0.07 0.09 -0.04 1.64 1.78 1hthA8 LEU 15 HG 0.06 -0.07 0.00 -0.04 1.64 1.59 1hthA8 LEU 15 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1hthA8 LEU 15 HD23 0.03 0.02 0.03 -0.04 0.89 0.93 1hthA8 ASN 16 H 0.09 0.24 -0.77 -0.55 8.53 7.54 1hthA8 ASN 16 HA 0.04 0.12 0.58 -0.75 4.76 4.75 1hthA8 ASN 16 HB2 0.04 -0.01 0.02 -0.04 2.88 2.88 1hthA8 ASN 16 HB3 0.04 0.06 -0.05 -0.04 2.79 2.80 1hthA8 ASN 16 HD21 0.03 0.01 0.03 -0.04 7.03 7.07 1hthA8 ASN 16 HD22 0.03 0.01 0.03 -0.04 7.74 7.77 1hthA8 GLU 17 H 0.04 0.24 -0.19 -0.55 8.60 8.14 1hthA8 GLU 17 HA 0.00 0.10 0.31 -0.75 4.29 3.95 1hthA8 GLU 17 HB2 0.01 0.07 0.11 -0.04 2.09 2.24 1hthA8 GLU 17 HB3 0.00 0.01 0.10 -0.04 1.99 2.07 1hthA8 GLU 17 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 1hthA8 GLU 17 HG3 0.04 -0.10 0.03 -0.04 2.34 2.27 1hthA8 GLU 19 H 0.01 0.26 -0.19 -0.55 8.60 8.13 1hthA8 GLU 19 HA 0.07 0.00 0.31 -0.75 4.29 3.91 1hthA8 GLU 19 HB2 0.05 0.06 0.19 -0.04 2.09 2.35 1hthA8 GLU 19 HB3 0.07 -0.09 0.10 -0.04 1.99 2.03 1hthA8 GLU 19 HG2 0.08 -0.02 0.02 -0.04 2.34 2.38 1hthA8 GLU 19 HG3 0.12 -0.04 -0.03 -0.04 2.34 2.34 1hthA8 ARG 20 H -0.01 0.24 0.09 -0.55 8.46 8.23 1hthA8 ARG 20 HA -0.10 0.09 0.80 -0.75 4.34 4.38 1hthA8 ARG 20 HB2 -0.25 0.07 0.12 -0.04 1.90 1.80 1hthA8 ARG 20 HB3 -0.50 0.03 0.11 -0.04 1.80 1.40 1hthA8 ARG 20 HG2 0.36 0.03 -0.02 -0.04 1.67 2.00 1hthA8 ARG 20 HG3 0.08 -0.02 0.10 -0.04 1.67 1.79 1hthA8 ARG 20 HD2 0.04 0.03 0.03 -0.04 3.22 3.29 1hthA8 ARG 20 HD3 0.21 0.02 0.02 -0.04 3.22 3.43 1hthA8 VAL 21 H -0.15 0.21 0.20 -0.55 8.24 7.95 1hthA8 VAL 21 HA -0.26 0.05 0.28 -0.75 4.13 3.45 1hthA8 VAL 21 HB -0.07 0.03 0.01 -0.04 2.12 2.05 1hthA8 VAL 21 HG13 -0.08 0.00 0.00 -0.04 0.97 0.85 1hthA8 VAL 21 HG23 -0.09 -0.01 0.16 -0.04 0.95 0.97 1hthA8 GLU 22 H -0.08 -0.06 -1.17 -0.55 8.60 6.74 1hthA8 GLU 22 HA -0.00 0.06 0.34 -0.75 4.29 3.94 1hthA8 GLU 22 HB2 0.04 -0.01 -0.01 -0.04 2.09 2.07 1hthA8 GLU 22 HB3 0.05 0.13 -0.05 -0.04 1.99 2.07 1hthA8 GLU 22 HG2 0.21 -0.04 0.12 -0.04 2.34 2.58 1hthA8 GLU 22 HG3 0.13 -0.05 -0.45 -0.04 2.34 1.93 1hthA8 TRP 23 H 0.14 0.23 0.14 -0.55 7.97 7.93 1hthA8 TRP 23 HA 0.01 -0.08 0.59 -0.75 4.62 4.39 1hthA8 TRP 23 HB2 0.01 -0.04 0.14 -0.04 3.23 3.29 1hthA8 TRP 23 HB3 0.01 0.08 0.25 -0.04 3.23 3.53 1hthA8 TRP 23 HD1 0.01 0.06 0.07 -0.04 7.22 7.32 1hthA8 TRP 23 HE1 0.00 -0.02 0.02 -0.04 10.20 10.17 1hthA8 TRP 23 HE3 0.01 -0.10 -0.89 -0.04 7.59 6.57 1hthA8 TRP 23 HZ2 0.00 -0.03 -0.02 -0.04 7.44 7.36 1hthA8 TRP 23 HZ3 0.02 0.29 -0.08 -0.04 7.13 7.31 1hthA8 TRP 23 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.12 1hthA8 LEU 24 H -1.41 0.43 0.07 -0.55 8.37 6.91 1hthA8 LEU 24 HA -1.85 0.02 0.23 -0.75 4.35 2.00 1hthA8 LEU 24 HB2 -0.75 0.10 -0.30 -0.04 1.64 0.64 1hthA8 LEU 24 HB3 -0.46 0.04 -0.19 -0.04 1.64 0.98 1hthA8 LEU 24 HG -0.54 -0.04 -0.09 -0.04 1.64 0.94 1hthA8 LEU 24 HD13 -0.77 0.02 0.01 -0.04 0.93 0.14 1hthA8 LEU 24 HD23 -1.74 -0.04 -0.03 -0.04 0.89 -0.96 1hthA8 ARG 25 H -0.12 0.14 -1.12 -0.55 8.46 6.81 1hthA8 ARG 25 HA -0.02 0.07 0.65 -0.75 4.34 4.29 1hthA8 ARG 25 HB2 -0.05 -0.07 0.05 -0.04 1.90 1.79 1hthA8 ARG 25 HB3 -0.01 0.17 0.14 -0.04 1.80 2.05 1hthA8 ARG 25 HG2 0.00 -0.09 -0.01 -0.04 1.67 1.53 1hthA8 ARG 25 HG3 0.03 -0.01 -0.34 -0.04 1.67 1.30 1hthA8 ARG 25 HD2 0.02 0.16 0.23 -0.04 3.22 3.58 1hthA8 ARG 25 HD3 -0.01 -0.07 0.06 -0.04 3.22 3.15 1hthA8 LYS 26 H 0.13 0.25 0.16 -0.55 8.42 8.40 1hthA8 LYS 26 HA 0.11 0.16 0.67 -0.75 4.32 4.50 1hthA8 LYS 26 HB2 0.11 -0.07 0.00 -0.04 1.87 1.87 1hthA8 LYS 26 HB3 0.09 0.02 0.04 -0.04 1.79 1.90 1hthA8 LYS 26 HG2 0.17 0.28 0.31 -0.04 1.46 2.18 1hthA8 LYS 26 HG3 0.18 -0.10 0.09 -0.04 1.46 1.59 1hthA8 LYS 26 HD2 0.11 -0.06 -0.07 -0.04 1.69 1.63 1hthA8 LYS 26 HD3 0.09 -0.04 -0.02 -0.04 1.68 1.67 1hthA8 LYS 26 HE2 0.06 -0.01 -0.00 -0.04 2.99 3.01 1hthA8 LYS 26 HE3 0.07 0.18 0.02 -0.04 2.99 3.22 1hthA8 LYS 27 H 0.34 0.14 0.20 -0.55 8.42 8.55 1hthA8 LYS 27 HA 0.10 -0.05 0.41 -0.75 4.32 4.03 1hthA8 LYS 27 HB2 0.07 -0.02 0.10 -0.04 1.87 1.97 1hthA8 LYS 27 HB3 0.68 -0.06 0.03 -0.04 1.79 2.39 1hthA8 LYS 27 HG2 -0.76 -0.03 -0.06 -0.04 1.46 0.57 1hthA8 LYS 27 HG3 -0.58 0.05 -0.32 -0.04 1.46 0.57 1hthA8 LYS 27 HD2 -0.07 -0.02 -0.10 -0.04 1.69 1.46 1hthA8 LYS 27 HD3 -0.14 -0.01 -0.00 -0.04 1.68 1.49 1hthA8 LYS 27 HE2 -0.44 0.01 -0.08 -0.04 2.99 2.44 1hthA8 LYS 27 HE3 -0.18 -0.02 -0.08 -0.04 2.99 2.67 1hthA8 LEU 28 H 0.10 0.10 0.22 -0.55 8.37 8.24 1hthA8 LEU 28 HA 0.11 -0.12 0.32 -0.75 4.35 3.91 1hthA8 LEU 28 HB2 0.02 -0.07 -0.49 -0.04 1.64 1.07 1hthA8 LEU 28 HB3 0.25 0.11 0.22 -0.04 1.64 2.18 1hthA8 LEU 28 HG 0.03 0.01 0.02 -0.04 1.64 1.67 1hthA8 LEU 28 HD13 0.11 -0.01 0.07 -0.04 0.93 1.05 1hthA8 LEU 28 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 1hthA8 GLN 29 H 0.18 0.29 -0.35 -0.55 8.47 8.04 1hthA8 GLN 29 HA 0.11 -0.02 0.46 -0.75 4.36 4.16 1hthA8 GLN 29 HB2 0.15 0.10 -0.31 -0.04 2.15 2.05 1hthA8 GLN 29 HB3 0.12 0.00 -0.62 -0.04 2.02 1.49 1hthA8 GLN 29 HG2 0.02 -0.07 0.28 -0.04 2.40 2.59 1hthA8 GLN 29 HG3 0.05 -0.14 0.26 -0.04 2.39 2.51 1hthA8 GLN 29 HE21 0.02 -0.05 0.06 -0.04 6.97 6.96 1hthA8 GLN 29 HE22 0.02 -0.07 0.04 -0.04 7.69 7.64 1hthA8 ASP 30 H 0.14 -0.12 0.09 -0.55 8.40 7.95 1hthA8 ASP 30 HA 0.05 0.26 0.91 -0.75 4.63 5.09 1hthA8 ASP 30 HB2 0.13 0.09 0.11 -0.04 2.71 3.00 1hthA8 ASP 30 HB3 0.05 0.00 0.11 -0.04 2.70 2.83 1hthA8 VAL 31 H 0.08 -0.05 -0.05 -0.55 8.24 7.67 1hthA8 VAL 31 HA 0.04 -0.09 0.31 -0.75 4.13 3.63 1hthA8 VAL 31 HB -0.04 0.28 0.36 -0.04 2.12 2.67 1hthA8 VAL 31 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 1hthA8 VAL 31 HG23 0.01 -0.03 -0.35 -0.04 0.95 0.54 1hthA8 HIS 32 H 0.12 -0.04 -0.04 -0.55 8.41 7.90 1hthA8 HIS 32 HA 0.02 0.30 0.85 -0.75 4.63 5.05 1hthA8 HIS 32 HB2 0.05 -0.12 0.02 -0.04 3.26 3.17 1hthA8 HIS 32 HB3 0.04 -0.02 0.09 -0.04 3.20 3.27 1hthA8 HIS 32 HD2 0.04 -0.08 -0.17 -0.04 6.97 6.71 1hthA8 HIS 32 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 1hthA8 ASN 33 H 0.20 -0.05 0.15 -0.55 8.53 8.27 1hthA8 ASN 33 HA 0.08 0.30 0.95 -0.75 4.76 5.34 1hthA8 ASN 33 HB2 0.15 0.05 -0.03 -0.04 2.88 3.01 1hthA8 ASN 33 HB3 0.10 0.08 0.02 -0.04 2.79 2.95 1hthA8 ASN 33 HD21 0.10 0.09 -0.07 -0.04 7.03 7.10 1hthA8 ASN 33 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1hthA8 PHE 34 H 0.22 -0.02 0.10 -0.55 8.34 8.09 1hthA8 PHE 34 HA 0.03 0.31 0.72 -0.75 4.62 4.92 1hthA8 PHE 34 HB2 0.02 -0.03 0.03 -0.04 3.15 3.13 1hthA8 PHE 34 HB3 0.02 0.03 0.09 -0.04 3.06 3.16 1hthA8 PHE 34 HD2 0.02 -0.01 -0.03 -0.04 7.28 7.21 1hthA8 PHE 34 HE2 0.01 0.00 0.00 -0.04 7.38 7.36 1hthA8 PHE 34 HZ 0.01 0.00 0.01 -0.04 7.32 7.30