============================================================================= 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 9 0.900 10.117 10.225 -13.176 -99.200 -91.000 HIS 14 0.900 0.744 8.160 -9.131 -99.200 -91.000 TRP 23 1.040 -5.399 -4.209 4.073 -99.200 -91.000 TRP6 23 1.020 -6.905 -3.435 5.761 -99.200 -91.000 HIS 32 0.900 -19.251 1.437 4.687 -99.200 -91.000 PHE 34 1.000 -23.352 -6.620 2.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hpyA9 SER 1 HA -0.00 -0.08 0.21 -0.75 4.49 3.87 1hpyA9 SER 1 HB2 0.00 0.05 -0.03 -0.04 3.95 3.92 1hpyA9 SER 1 HB3 -0.00 0.00 0.05 -0.04 3.93 3.94 1hpyA9 VAL 2 H -0.00 0.10 0.11 -0.55 8.24 7.89 1hpyA9 VAL 2 HA 0.00 0.10 0.69 -0.75 4.13 4.18 1hpyA9 VAL 2 HB 0.00 -0.21 0.03 -0.04 2.12 1.90 1hpyA9 VAL 2 HG13 -0.01 0.04 -0.01 -0.04 0.97 0.94 1hpyA9 VAL 2 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 1hpyA9 SER 3 H 0.01 -0.04 0.14 -0.55 8.46 8.03 1hpyA9 SER 3 HA 0.02 0.25 0.78 -0.75 4.49 4.77 1hpyA9 SER 3 HB2 0.02 0.05 0.06 -0.04 3.95 4.03 1hpyA9 SER 3 HB3 0.01 0.17 -0.08 -0.04 3.93 4.00 1hpyA9 GLU 4 H 0.02 0.25 0.21 -0.55 8.60 8.52 1hpyA9 GLU 4 HA 0.03 0.13 0.45 -0.75 4.29 4.14 1hpyA9 GLU 4 HB2 0.02 0.06 0.16 -0.04 2.09 2.30 1hpyA9 GLU 4 HB3 0.02 0.03 0.10 -0.04 1.99 2.09 1hpyA9 GLU 4 HG2 0.02 0.07 0.04 -0.04 2.34 2.42 1hpyA9 GLU 4 HG3 0.03 -0.02 0.04 -0.04 2.34 2.35 1hpyA9 ILE 5 H 0.02 -0.07 -0.22 -0.55 8.25 7.43 1hpyA9 ILE 5 HA 0.03 0.14 0.46 -0.75 4.18 4.06 1hpyA9 ILE 5 HB 0.01 -0.05 0.05 -0.04 1.89 1.85 1hpyA9 ILE 5 HG12 0.01 0.11 0.03 -0.04 1.49 1.59 1hpyA9 ILE 5 HG13 0.02 -0.04 0.01 -0.04 1.21 1.16 1hpyA9 ILE 5 HG23 0.01 0.03 -0.04 -0.04 0.93 0.90 1hpyA9 ILE 5 HD13 0.01 -0.05 0.09 -0.04 0.88 0.88 1hpyA9 GLN 6 H 0.02 0.02 -0.37 -0.55 8.47 7.60 1hpyA9 GLN 6 HA 0.03 0.06 0.33 -0.75 4.36 4.03 1hpyA9 GLN 6 HB2 0.02 -0.04 -0.07 -0.04 2.15 2.02 1hpyA9 GLN 6 HB3 0.03 0.13 0.04 -0.04 2.02 2.19 1hpyA9 GLN 6 HG2 0.02 0.04 -0.03 -0.04 2.40 2.40 1hpyA9 GLN 6 HG3 0.03 -0.03 -0.00 -0.04 2.39 2.35 1hpyA9 GLN 6 HE21 0.00 0.07 -0.00 -0.04 6.97 7.00 1hpyA9 GLN 6 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1hpyA9 LEU 7 H 0.05 0.34 -0.25 -0.55 8.37 7.97 1hpyA9 LEU 7 HA 0.15 0.04 0.37 -0.75 4.35 4.16 1hpyA9 LEU 7 HB2 0.07 0.06 0.17 -0.04 1.64 1.89 1hpyA9 LEU 7 HB3 0.12 0.01 -0.05 -0.04 1.64 1.68 1hpyA9 LEU 7 HG 0.14 -0.00 0.00 -0.04 1.64 1.74 1hpyA9 LEU 7 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.86 1hpyA9 LEU 7 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 1hpyA9 MET 8 H 0.06 0.50 -0.11 -0.55 8.47 8.38 1hpyA9 MET 8 HA 0.05 0.00 0.38 -0.75 4.52 4.19 1hpyA9 MET 8 HB2 0.05 0.08 0.28 -0.04 2.15 2.52 1hpyA9 MET 8 HB3 0.05 0.01 0.04 -0.04 2.03 2.09 1hpyA9 MET 8 HG2 0.03 -0.01 0.03 -0.04 2.63 2.64 1hpyA9 MET 8 HG3 0.04 -0.02 0.09 -0.04 2.56 2.62 1hpyA9 MET 8 HE3 0.04 -0.01 0.03 -0.04 2.10 2.11 1hpyA9 HIS 9 H 0.11 0.58 -0.18 -0.55 8.41 8.37 1hpyA9 HIS 9 HA -0.02 0.02 0.47 -0.75 4.63 4.34 1hpyA9 HIS 9 HB2 -0.01 0.01 0.11 -0.04 3.26 3.33 1hpyA9 HIS 9 HB3 -0.03 0.08 0.08 -0.04 3.20 3.29 1hpyA9 HIS 9 HD2 -0.03 0.01 -0.09 -0.04 6.97 6.81 1hpyA9 HIS 9 HE1 -0.01 0.00 0.02 -0.04 7.75 7.71 1hpyA9 ASN 10 H 0.00 0.44 -0.24 -0.55 8.53 8.19 1hpyA9 ASN 10 HA -0.20 -0.03 0.41 -0.75 4.76 4.19 1hpyA9 ASN 10 HB2 -0.07 0.25 0.20 -0.04 2.88 3.22 1hpyA9 ASN 10 HB3 -0.49 0.03 0.05 -0.04 2.79 2.35 1hpyA9 ASN 10 HD21 0.04 0.01 -0.05 -0.04 7.03 6.99 1hpyA9 ASN 10 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 1hpyA9 LEU 11 H -0.11 0.44 -0.57 -0.55 8.37 7.58 1hpyA9 LEU 11 HA 0.10 -0.04 0.36 -0.75 4.35 4.02 1hpyA9 LEU 11 HB2 0.03 0.15 0.18 -0.04 1.64 1.95 1hpyA9 LEU 11 HB3 -0.04 0.00 0.10 -0.04 1.64 1.66 1hpyA9 LEU 11 HG 0.04 -0.06 -0.06 -0.04 1.64 1.51 1hpyA9 LEU 11 HD13 0.11 -0.01 0.01 -0.04 0.93 1.00 1hpyA9 LEU 11 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 1hpyA9 GLY 12 H -0.16 0.33 -0.16 -0.55 8.43 7.90 1hpyA9 GLY 12 HA2 -0.05 0.03 0.39 -0.51 4.01 3.87 1hpyA9 GLY 12 HA3 -0.11 0.07 0.31 -0.51 4.01 3.78 1hpyA9 LYS 13 H -0.17 0.22 -0.22 -0.55 8.42 7.70 1hpyA9 LYS 13 HA -0.04 0.05 0.46 -0.75 4.32 4.04 1hpyA9 LYS 13 HB2 -0.19 0.13 0.18 -0.04 1.87 1.95 1hpyA9 LYS 13 HB3 -0.05 -0.02 0.01 -0.04 1.79 1.68 1hpyA9 LYS 13 HG2 -0.04 0.00 0.03 -0.04 1.46 1.41 1hpyA9 LYS 13 HG3 -0.04 0.00 0.03 -0.04 1.46 1.41 1hpyA9 LYS 13 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.60 1hpyA9 LYS 13 HD3 -0.11 -0.10 0.03 -0.04 1.68 1.46 1hpyA9 LYS 13 HE2 -0.11 0.01 0.07 -0.04 2.99 2.92 1hpyA9 LYS 13 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1hpyA9 HIS 14 H -0.21 0.60 -0.08 -0.55 8.41 8.18 1hpyA9 HIS 14 HA 0.00 -0.03 0.40 -0.75 4.63 4.24 1hpyA9 HIS 14 HB2 -0.01 0.20 0.21 -0.04 3.26 3.62 1hpyA9 HIS 14 HB3 0.00 -0.10 0.03 -0.04 3.20 3.09 1hpyA9 HIS 14 HD2 0.00 -0.00 -0.14 -0.04 6.97 6.78 1hpyA9 HIS 14 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 1hpyA9 LEU 15 H 0.05 0.58 -0.26 -0.55 8.37 8.19 1hpyA9 LEU 15 HA 0.04 -0.05 0.42 -0.75 4.35 4.00 1hpyA9 LEU 15 HB2 0.01 0.25 0.18 -0.04 1.64 2.04 1hpyA9 LEU 15 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 1hpyA9 LEU 15 HG 0.02 -0.04 0.05 -0.04 1.64 1.64 1hpyA9 LEU 15 HD13 0.04 0.04 -0.05 -0.04 0.93 0.93 1hpyA9 LEU 15 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1hpyA9 ASN 16 H 0.02 0.37 -0.41 -0.55 8.53 7.97 1hpyA9 ASN 16 HA 0.01 0.10 0.50 -0.75 4.76 4.62 1hpyA9 ASN 16 HB2 0.00 0.09 0.17 -0.04 2.88 3.10 1hpyA9 ASN 16 HB3 0.00 -0.03 0.13 -0.04 2.79 2.85 1hpyA9 ASN 16 HD21 -0.01 -0.01 0.08 -0.04 7.03 7.04 1hpyA9 ASN 16 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.70 1hpyA9 SER 17 H 0.04 0.25 -0.59 -0.55 8.46 7.62 1hpyA9 SER 17 HA 0.02 0.14 0.73 -0.75 4.49 4.62 1hpyA9 SER 17 HB2 0.07 -0.01 0.10 -0.04 3.95 4.07 1hpyA9 SER 17 HB3 0.03 -0.05 0.01 -0.04 3.93 3.89 1hpyA9 MET 18 H 0.05 0.65 0.30 -0.55 8.47 8.92 1hpyA9 MET 18 HA 0.02 0.02 0.56 -0.75 4.52 4.36 1hpyA9 MET 18 HB2 0.00 0.08 0.19 -0.04 2.15 2.38 1hpyA9 MET 18 HB3 0.01 0.02 -0.01 -0.04 2.03 2.01 1hpyA9 MET 18 HG2 -0.02 -0.01 0.07 -0.04 2.63 2.62 1hpyA9 MET 18 HG3 -0.07 0.02 0.04 -0.04 2.56 2.51 1hpyA9 MET 18 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.04 1hpyA9 GLU 19 H 0.04 0.23 -0.24 -0.55 8.60 8.08 1hpyA9 GLU 19 HA 0.04 0.10 0.67 -0.75 4.29 4.34 1hpyA9 GLU 19 HB2 0.03 -0.09 0.22 -0.04 2.09 2.21 1hpyA9 GLU 19 HB3 0.03 0.17 0.28 -0.04 1.99 2.43 1hpyA9 GLU 19 HG2 0.03 -0.00 0.12 -0.04 2.34 2.45 1hpyA9 GLU 19 HG3 0.03 -0.02 0.07 -0.04 2.34 2.37 1hpyA9 ARG 20 H 0.05 0.12 -0.84 -0.55 8.46 7.24 1hpyA9 ARG 20 HA 0.07 0.13 0.59 -0.75 4.34 4.37 1hpyA9 ARG 20 HB2 0.02 0.15 0.05 -0.04 1.90 2.08 1hpyA9 ARG 20 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.71 1hpyA9 ARG 20 HG2 0.01 0.15 -0.12 -0.04 1.67 1.67 1hpyA9 ARG 20 HG3 0.02 -0.13 -0.79 -0.04 1.67 0.72 1hpyA9 ARG 20 HD2 -0.01 0.12 -0.18 -0.04 3.22 3.11 1hpyA9 ARG 20 HD3 -0.03 -0.07 -0.05 -0.04 3.22 3.03 1hpyA9 VAL 21 H 0.05 0.55 0.17 -0.55 8.24 8.46 1hpyA9 VAL 21 HA 0.08 0.05 0.40 -0.75 4.13 3.90 1hpyA9 VAL 21 HB 0.04 0.11 0.16 -0.04 2.12 2.39 1hpyA9 VAL 21 HG13 0.04 -0.05 0.18 -0.04 0.97 1.10 1hpyA9 VAL 21 HG23 0.05 -0.00 -0.07 -0.04 0.95 0.89 1hpyA9 GLU 22 H 0.08 0.18 -0.34 -0.55 8.60 7.97 1hpyA9 GLU 22 HA 0.07 0.02 0.39 -0.75 4.29 4.02 1hpyA9 GLU 22 HB2 0.07 0.04 0.06 -0.04 2.09 2.22 1hpyA9 GLU 22 HB3 0.05 0.04 -0.04 -0.04 1.99 2.00 1hpyA9 GLU 22 HG2 0.04 -0.03 0.04 -0.04 2.34 2.35 1hpyA9 GLU 22 HG3 0.03 0.05 0.04 -0.04 2.34 2.41 1hpyA9 TRP 23 H 0.27 0.56 -0.21 -0.55 7.97 8.04 1hpyA9 TRP 23 HA 0.01 0.03 0.37 -0.75 4.62 4.28 1hpyA9 TRP 23 HB2 0.01 0.01 0.14 -0.04 3.23 3.35 1hpyA9 TRP 23 HB3 0.01 0.04 0.14 -0.04 3.23 3.37 1hpyA9 TRP 23 HD1 0.01 0.01 0.02 -0.04 7.22 7.21 1hpyA9 TRP 23 HE1 0.01 -0.00 -0.01 -0.04 10.20 10.16 1hpyA9 TRP 23 HE3 0.01 0.03 -0.65 -0.04 7.59 6.95 1hpyA9 TRP 23 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.39 1hpyA9 TRP 23 HZ3 0.02 0.00 -0.04 -0.04 7.13 7.06 1hpyA9 TRP 23 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 1hpyA9 LEU 24 H 0.44 0.22 -0.15 -0.55 8.37 8.34 1hpyA9 LEU 24 HA 0.60 0.05 0.46 -0.75 4.35 4.70 1hpyA9 LEU 24 HB2 0.18 0.10 0.20 -0.04 1.64 2.08 1hpyA9 LEU 24 HB3 0.19 -0.00 0.02 -0.04 1.64 1.81 1hpyA9 LEU 24 HG 0.06 0.01 0.01 -0.04 1.64 1.68 1hpyA9 LEU 24 HD13 0.14 0.01 -0.01 -0.04 0.93 1.02 1hpyA9 LEU 24 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.88 1hpyA9 ARG 25 H 0.15 0.89 0.10 -0.55 8.46 9.05 1hpyA9 ARG 25 HA 0.08 0.01 0.38 -0.75 4.34 4.05 1hpyA9 ARG 25 HB2 0.06 0.00 -0.00 -0.04 1.90 1.92 1hpyA9 ARG 25 HB3 0.05 0.02 0.15 -0.04 1.80 1.98 1hpyA9 ARG 25 HG2 0.04 -0.01 0.04 -0.04 1.67 1.70 1hpyA9 ARG 25 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.62 1hpyA9 ARG 25 HD2 0.02 0.05 -0.22 -0.04 3.22 3.03 1hpyA9 ARG 25 HD3 0.02 -0.02 -0.24 -0.04 3.22 2.94 1hpyA9 LYS 26 H 0.02 0.72 -0.18 -0.55 8.42 8.43 1hpyA9 LYS 26 HA -0.03 -0.01 0.41 -0.75 4.32 3.94 1hpyA9 LYS 26 HB2 -0.15 0.17 0.17 -0.04 1.87 2.01 1hpyA9 LYS 26 HB3 -0.13 -0.05 0.02 -0.04 1.79 1.59 1hpyA9 LYS 26 HG2 -0.05 -0.05 0.04 -0.04 1.46 1.36 1hpyA9 LYS 26 HG3 -0.02 0.01 0.08 -0.04 1.46 1.49 1hpyA9 LYS 26 HD2 -0.13 0.02 -0.01 -0.04 1.69 1.53 1hpyA9 LYS 26 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.51 1hpyA9 LYS 26 HE2 0.01 0.02 -0.15 -0.04 2.99 2.83 1hpyA9 LYS 26 HE3 -0.01 -0.04 -0.13 -0.04 2.99 2.77 1hpyA9 LYS 27 H -0.07 0.34 -0.27 -0.55 8.42 7.87 1hpyA9 LYS 27 HA -0.09 -0.03 0.37 -0.75 4.32 3.81 1hpyA9 LYS 27 HB2 0.06 0.11 0.25 -0.04 1.87 2.25 1hpyA9 LYS 27 HB3 0.08 -0.04 0.00 -0.04 1.79 1.79 1hpyA9 LYS 27 HG2 -0.31 -0.04 0.03 -0.04 1.46 1.10 1hpyA9 LYS 27 HG3 -0.15 -0.05 0.04 -0.04 1.46 1.26 1hpyA9 LYS 27 HD2 -0.37 -0.06 -0.05 -0.04 1.69 1.17 1hpyA9 LYS 27 HD3 -0.51 0.20 0.11 -0.04 1.68 1.43 1hpyA9 LYS 27 HE2 -2.23 -0.04 -0.01 -0.04 2.99 0.67 1hpyA9 LYS 27 HE3 -0.76 -0.05 -0.00 -0.04 2.99 2.14 1hpyA9 LEU 28 H 0.07 0.47 -0.23 -0.55 8.37 8.14 1hpyA9 LEU 28 HA 0.28 -0.01 0.42 -0.75 4.35 4.28 1hpyA9 LEU 28 HB2 0.13 -0.04 0.09 -0.04 1.64 1.78 1hpyA9 LEU 28 HB3 0.09 0.16 0.18 -0.04 1.64 2.03 1hpyA9 LEU 28 HG 0.28 0.02 -0.01 -0.04 1.64 1.89 1hpyA9 LEU 28 HD13 0.12 -0.02 0.02 -0.04 0.93 1.01 1hpyA9 LEU 28 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 1hpyA9 GLN 29 H 0.02 0.40 -0.21 -0.55 8.47 8.13 1hpyA9 GLN 29 HA 0.00 -0.04 0.40 -0.75 4.36 3.97 1hpyA9 GLN 29 HB2 -0.01 0.19 0.14 -0.04 2.15 2.43 1hpyA9 GLN 29 HB3 0.01 -0.09 0.08 -0.04 2.02 1.98 1hpyA9 GLN 29 HG2 0.02 -0.07 0.04 -0.04 2.40 2.35 1hpyA9 GLN 29 HG3 0.01 0.30 0.10 -0.04 2.39 2.77 1hpyA9 GLN 29 HE21 -0.03 0.10 0.09 -0.04 6.97 7.09 1hpyA9 GLN 29 HE22 -0.02 -0.06 0.01 -0.04 7.69 7.58 1hpyA9 ASP 30 H -0.03 0.28 -0.55 -0.55 8.40 7.55 1hpyA9 ASP 30 HA 0.15 0.08 0.76 -0.75 4.63 4.87 1hpyA9 ASP 30 HB2 -0.02 0.03 -0.05 -0.04 2.71 2.62 1hpyA9 ASP 30 HB3 -0.02 -0.00 0.15 -0.04 2.70 2.79 1hpyA9 VAL 31 H 0.03 0.12 0.10 -0.55 8.24 7.95 1hpyA9 VAL 31 HA 0.04 0.01 0.42 -0.75 4.13 3.85 1hpyA9 VAL 31 HB 0.13 0.26 0.21 -0.04 2.12 2.68 1hpyA9 VAL 31 HG13 0.12 -0.02 -0.03 -0.04 0.97 0.99 1hpyA9 VAL 31 HG23 0.03 -0.04 -0.02 -0.04 0.95 0.88 1hpyA9 HIS 32 H -0.04 0.54 0.38 -0.55 8.41 8.75 1hpyA9 HIS 32 HA 0.01 0.10 0.60 -0.75 4.63 4.58 1hpyA9 HIS 32 HB2 -0.01 -0.03 0.06 -0.04 3.26 3.24 1hpyA9 HIS 32 HB3 0.01 -0.05 0.08 -0.04 3.20 3.20 1hpyA9 HIS 32 HD2 0.03 -0.06 0.18 -0.04 6.97 7.08 1hpyA9 HIS 32 HE1 0.00 -0.07 0.02 -0.04 7.75 7.66 1hpyA9 ASN 33 H -0.46 0.32 -0.33 -0.55 8.53 7.51 1hpyA9 ASN 33 HA -0.27 0.04 0.42 -0.75 4.76 4.20 1hpyA9 ASN 33 HB2 -0.09 -0.02 0.08 -0.04 2.88 2.81 1hpyA9 ASN 33 HB3 -0.48 -0.06 0.01 -0.04 2.79 2.21 1hpyA9 ASN 33 HD21 -0.66 0.21 -0.10 -0.04 7.03 6.44 1hpyA9 ASN 33 HD22 -0.26 -0.09 0.05 -0.04 7.74 7.40 1hpyA9 PHE 34 H 0.07 0.04 -0.48 -0.55 8.34 7.41 1hpyA9 PHE 34 HA -0.03 0.25 0.61 -0.75 4.62 4.69 1hpyA9 PHE 34 HB2 -0.05 -0.07 0.01 -0.04 3.15 3.00 1hpyA9 PHE 34 HB3 -0.03 0.01 0.02 -0.04 3.06 3.02 1hpyA9 PHE 34 HD2 -0.05 -0.04 -0.04 -0.04 7.28 7.10 1hpyA9 PHE 34 HE2 -0.04 0.05 -0.02 -0.04 7.38 7.33 1hpyA9 PHE 34 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.20