============================================================================= 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 13.418 4.381 5.932 -99.200 -91.000 HIS 14 0.900 6.151 7.731 -1.241 -99.200 -91.000 TRP 23 1.040 -5.756 -3.820 4.358 -99.200 -91.000 TRP6 23 1.020 -7.245 -2.762 5.897 -99.200 -91.000 HIS 32 0.900 -19.329 -0.225 4.399 -99.200 -91.000 PHE 34 1.000 -22.681 -2.535 -3.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hpyA1 SER 1 HA -0.00 -0.06 0.22 -0.75 4.49 3.90 1hpyA1 SER 1 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 1hpyA1 SER 1 HB3 0.00 -0.02 -0.07 -0.04 3.93 3.80 1hpyA1 VAL 2 H -0.00 0.20 0.13 -0.55 8.24 8.02 1hpyA1 VAL 2 HA 0.00 0.10 0.92 -0.75 4.13 4.40 1hpyA1 VAL 2 HB -0.01 0.12 -0.07 -0.04 2.12 2.13 1hpyA1 VAL 2 HG13 -0.00 0.01 0.03 -0.04 0.97 0.97 1hpyA1 VAL 2 HG23 -0.00 -0.04 -0.03 -0.04 0.95 0.83 1hpyA1 SER 3 H 0.01 -0.03 0.14 -0.55 8.46 8.03 1hpyA1 SER 3 HA 0.01 0.17 0.59 -0.75 4.49 4.50 1hpyA1 SER 3 HB2 0.01 0.05 0.02 -0.04 3.95 3.99 1hpyA1 SER 3 HB3 0.01 0.20 -0.02 -0.04 3.93 4.08 1hpyA1 GLU 4 H 0.01 0.23 0.19 -0.55 8.60 8.48 1hpyA1 GLU 4 HA 0.02 0.14 0.46 -0.75 4.29 4.15 1hpyA1 GLU 4 HB2 0.01 0.05 0.16 -0.04 2.09 2.27 1hpyA1 GLU 4 HB3 0.01 0.04 0.08 -0.04 1.99 2.07 1hpyA1 GLU 4 HG2 0.01 0.01 0.10 -0.04 2.34 2.42 1hpyA1 GLU 4 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 1hpyA1 ILE 5 H 0.01 -0.07 -0.13 -0.55 8.25 7.51 1hpyA1 ILE 5 HA 0.02 0.16 0.49 -0.75 4.18 4.10 1hpyA1 ILE 5 HB 0.00 -0.05 0.08 -0.04 1.89 1.88 1hpyA1 ILE 5 HG12 0.01 -0.12 0.10 -0.04 1.49 1.44 1hpyA1 ILE 5 HG13 0.00 0.12 0.05 -0.04 1.21 1.33 1hpyA1 ILE 5 HG23 -0.00 0.04 -0.04 -0.04 0.93 0.88 1hpyA1 ILE 5 HD13 0.01 0.02 -0.05 -0.04 0.88 0.82 1hpyA1 GLN 6 H 0.02 -0.02 -0.24 -0.55 8.47 7.68 1hpyA1 GLN 6 HA 0.04 0.09 0.38 -0.75 4.36 4.12 1hpyA1 GLN 6 HB2 0.01 -0.01 0.02 -0.04 2.15 2.12 1hpyA1 GLN 6 HB3 0.02 0.09 0.08 -0.04 2.02 2.18 1hpyA1 GLN 6 HG2 0.04 -0.02 0.02 -0.04 2.40 2.40 1hpyA1 GLN 6 HG3 0.02 0.03 -0.01 -0.04 2.39 2.39 1hpyA1 GLN 6 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 1hpyA1 GLN 6 HE22 0.02 0.01 -0.03 -0.04 7.69 7.66 1hpyA1 LEU 7 H 0.03 0.53 -0.14 -0.55 8.37 8.24 1hpyA1 LEU 7 HA 0.04 0.04 0.39 -0.75 4.35 4.07 1hpyA1 LEU 7 HB2 0.03 0.03 0.10 -0.04 1.64 1.75 1hpyA1 LEU 7 HB3 0.03 0.02 0.15 -0.04 1.64 1.80 1hpyA1 LEU 7 HG 0.04 -0.03 0.02 -0.04 1.64 1.63 1hpyA1 LEU 7 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 1hpyA1 LEU 7 HD23 0.03 0.00 -0.19 -0.04 0.89 0.69 1hpyA1 MET 8 H 0.04 0.46 -0.24 -0.55 8.47 8.18 1hpyA1 MET 8 HA 0.03 -0.00 0.40 -0.75 4.52 4.19 1hpyA1 MET 8 HB2 0.03 0.16 0.22 -0.04 2.15 2.52 1hpyA1 MET 8 HB3 0.05 0.06 0.18 -0.04 2.03 2.27 1hpyA1 MET 8 HG2 0.02 -0.02 -0.03 -0.04 2.63 2.57 1hpyA1 MET 8 HG3 0.02 -0.02 0.05 -0.04 2.56 2.57 1hpyA1 MET 8 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 1hpyA1 HIS 9 H 0.11 0.56 -0.18 -0.55 8.41 8.36 1hpyA1 HIS 9 HA -0.02 0.01 0.43 -0.75 4.63 4.30 1hpyA1 HIS 9 HB2 -0.01 0.01 0.13 -0.04 3.26 3.35 1hpyA1 HIS 9 HB3 -0.02 0.09 0.15 -0.04 3.20 3.38 1hpyA1 HIS 9 HD2 -0.03 0.00 -0.09 -0.04 6.97 6.81 1hpyA1 HIS 9 HE1 -0.02 0.00 0.00 -0.04 7.75 7.68 1hpyA1 ASN 10 H 0.05 0.53 -0.12 -0.55 8.53 8.45 1hpyA1 ASN 10 HA -0.16 0.01 0.44 -0.75 4.76 4.29 1hpyA1 ASN 10 HB2 0.03 0.08 0.21 -0.04 2.88 3.15 1hpyA1 ASN 10 HB3 0.01 -0.04 0.02 -0.04 2.79 2.74 1hpyA1 ASN 10 HD21 0.05 0.08 -0.15 -0.04 7.03 6.96 1hpyA1 ASN 10 HD22 0.04 -0.07 -0.03 -0.04 7.74 7.65 1hpyA1 LEU 11 H -0.00 0.64 -0.15 -0.55 8.37 8.32 1hpyA1 LEU 11 HA 0.18 -0.01 0.43 -0.75 4.35 4.20 1hpyA1 LEU 11 HB2 0.06 0.04 0.09 -0.04 1.64 1.79 1hpyA1 LEU 11 HB3 0.02 0.09 0.12 -0.04 1.64 1.83 1hpyA1 LEU 11 HG 0.05 -0.01 -0.12 -0.04 1.64 1.52 1hpyA1 LEU 11 HD13 0.10 -0.01 0.02 -0.04 0.93 1.00 1hpyA1 LEU 11 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1hpyA1 GLY 12 H -0.08 0.54 -0.15 -0.55 8.43 8.20 1hpyA1 GLY 12 HA2 -0.06 -0.02 0.36 -0.51 4.01 3.78 1hpyA1 GLY 12 HA3 -0.12 0.06 0.33 -0.51 4.01 3.76 1hpyA1 LYS 13 H -0.25 0.33 -0.40 -0.55 8.42 7.54 1hpyA1 LYS 13 HA -0.15 0.03 0.44 -0.75 4.32 3.88 1hpyA1 LYS 13 HB2 -0.42 0.20 0.17 -0.04 1.87 1.78 1hpyA1 LYS 13 HB3 -0.22 -0.06 0.06 -0.04 1.79 1.52 1hpyA1 LYS 13 HG2 -0.18 -0.04 0.04 -0.04 1.46 1.25 1hpyA1 LYS 13 HG3 -0.31 0.08 0.07 -0.04 1.46 1.26 1hpyA1 LYS 13 HD2 -0.16 -0.03 0.03 -0.04 1.69 1.50 1hpyA1 LYS 13 HD3 -0.14 -0.04 0.01 -0.04 1.68 1.47 1hpyA1 LYS 13 HE2 -0.27 0.16 0.16 -0.04 2.99 2.99 1hpyA1 LYS 13 HE3 -0.12 -0.06 0.02 -0.04 2.99 2.79 1hpyA1 HIS 14 H -0.26 0.32 -0.19 -0.55 8.41 7.73 1hpyA1 HIS 14 HA -0.03 -0.03 0.49 -0.75 4.63 4.31 1hpyA1 HIS 14 HB2 -0.03 0.17 0.20 -0.04 3.26 3.57 1hpyA1 HIS 14 HB3 -0.02 -0.08 0.22 -0.04 3.20 3.28 1hpyA1 HIS 14 HD2 -0.02 -0.07 -0.10 -0.04 6.97 6.74 1hpyA1 HIS 14 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.65 1hpyA1 LEU 15 H -0.03 0.40 -0.68 -0.55 8.37 7.52 1hpyA1 LEU 15 HA 0.00 0.01 0.48 -0.75 4.35 4.09 1hpyA1 LEU 15 HB2 -0.05 0.35 0.24 -0.04 1.64 2.14 1hpyA1 LEU 15 HB3 -0.05 -0.08 0.23 -0.04 1.64 1.70 1hpyA1 LEU 15 HG -0.02 -0.05 0.02 -0.04 1.64 1.54 1hpyA1 LEU 15 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 1hpyA1 LEU 15 HD23 0.01 -0.04 -0.35 -0.04 0.89 0.46 1hpyA1 ASN 16 H 0.01 0.58 -0.11 -0.55 8.53 8.46 1hpyA1 ASN 16 HA -0.06 0.11 0.72 -0.75 4.76 4.78 1hpyA1 ASN 16 HB2 -0.00 -0.01 0.02 -0.04 2.88 2.84 1hpyA1 ASN 16 HB3 -0.03 -0.06 -0.01 -0.04 2.79 2.66 1hpyA1 ASN 16 HD21 -0.07 -0.08 0.04 -0.04 7.03 6.88 1hpyA1 ASN 16 HD22 -0.07 -0.01 -0.03 -0.04 7.74 7.59 1hpyA1 SER 17 H 0.02 0.26 0.24 -0.55 8.46 8.44 1hpyA1 SER 17 HA 0.01 0.06 0.91 -0.75 4.49 4.72 1hpyA1 SER 17 HB2 0.01 0.05 0.16 -0.04 3.95 4.14 1hpyA1 SER 17 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 1hpyA1 MET 18 H 0.02 0.09 0.13 -0.55 8.47 8.16 1hpyA1 MET 18 HA 0.01 -0.03 0.40 -0.75 4.52 4.15 1hpyA1 MET 18 HB2 -0.01 -0.01 -0.11 -0.04 2.15 1.98 1hpyA1 MET 18 HB3 -0.01 0.20 0.27 -0.04 2.03 2.45 1hpyA1 MET 18 HG2 0.00 -0.02 -0.01 -0.04 2.63 2.55 1hpyA1 MET 18 HG3 -0.00 -0.01 0.06 -0.04 2.56 2.57 1hpyA1 MET 18 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.02 1hpyA1 GLU 19 H 0.02 0.14 0.04 -0.55 8.60 8.25 1hpyA1 GLU 19 HA 0.03 0.04 0.36 -0.75 4.29 3.97 1hpyA1 GLU 19 HB2 0.02 0.19 0.32 -0.04 2.09 2.58 1hpyA1 GLU 19 HB3 0.03 0.01 0.05 -0.04 1.99 2.04 1hpyA1 GLU 19 HG2 0.01 -0.05 -0.06 -0.04 2.34 2.20 1hpyA1 GLU 19 HG3 0.01 0.05 -0.42 -0.04 2.34 1.94 1hpyA1 ARG 20 H 0.03 0.84 -0.30 -0.55 8.46 8.48 1hpyA1 ARG 20 HA 0.06 0.08 0.29 -0.75 4.34 4.02 1hpyA1 ARG 20 HB2 0.01 -0.09 -0.44 -0.04 1.90 1.34 1hpyA1 ARG 20 HB3 -0.03 0.10 -0.24 -0.04 1.80 1.60 1hpyA1 ARG 20 HG2 -0.02 0.05 -0.16 -0.04 1.67 1.50 1hpyA1 ARG 20 HG3 0.01 -0.10 -0.01 -0.04 1.67 1.53 1hpyA1 ARG 20 HD2 0.01 0.27 -0.17 -0.04 3.22 3.29 1hpyA1 ARG 20 HD3 0.01 -0.23 0.21 -0.04 3.22 3.17 1hpyA1 VAL 21 H 0.04 0.10 -0.45 -0.55 8.24 7.38 1hpyA1 VAL 21 HA 0.07 0.16 0.34 -0.75 4.13 3.94 1hpyA1 VAL 21 HB 0.03 -0.11 0.17 -0.04 2.12 2.16 1hpyA1 VAL 21 HG13 0.04 0.02 -0.19 -0.04 0.97 0.79 1hpyA1 VAL 21 HG23 0.04 0.04 -0.09 -0.04 0.95 0.89 1hpyA1 GLU 22 H 0.08 0.20 -0.65 -0.55 8.60 7.68 1hpyA1 GLU 22 HA 0.05 -0.00 0.39 -0.75 4.29 3.98 1hpyA1 GLU 22 HB2 0.06 0.13 0.10 -0.04 2.09 2.33 1hpyA1 GLU 22 HB3 0.05 0.06 -0.03 -0.04 1.99 2.03 1hpyA1 GLU 22 HG2 0.03 -0.06 0.02 -0.04 2.34 2.29 1hpyA1 GLU 22 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1hpyA1 TRP 23 H 0.25 0.63 -0.11 -0.55 7.97 8.20 1hpyA1 TRP 23 HA -0.01 0.03 0.38 -0.75 4.62 4.26 1hpyA1 TRP 23 HB2 -0.00 0.00 0.16 -0.04 3.23 3.35 1hpyA1 TRP 23 HB3 -0.01 0.03 0.13 -0.04 3.23 3.34 1hpyA1 TRP 23 HD1 -0.00 -0.01 0.02 -0.04 7.22 7.18 1hpyA1 TRP 23 HE1 -0.00 -0.01 -0.01 -0.04 10.20 10.14 1hpyA1 TRP 23 HE3 -0.01 0.01 -0.58 -0.04 7.59 6.97 1hpyA1 TRP 23 HZ2 -0.00 -0.00 -0.02 -0.04 7.44 7.37 1hpyA1 TRP 23 HZ3 -0.01 0.00 -0.04 -0.04 7.13 7.04 1hpyA1 TRP 23 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 1hpyA1 LEU 24 H 0.42 0.23 -0.19 -0.55 8.37 8.29 1hpyA1 LEU 24 HA 0.53 0.07 0.46 -0.75 4.35 4.65 1hpyA1 LEU 24 HB2 0.16 0.06 0.18 -0.04 1.64 2.00 1hpyA1 LEU 24 HB3 0.16 -0.00 0.02 -0.04 1.64 1.79 1hpyA1 LEU 24 HG 0.07 0.03 0.02 -0.04 1.64 1.72 1hpyA1 LEU 24 HD13 0.18 0.01 -0.01 -0.04 0.93 1.06 1hpyA1 LEU 24 HD23 0.14 -0.01 -0.10 -0.04 0.89 0.87 1hpyA1 ARG 25 H 0.11 0.92 0.12 -0.55 8.46 9.06 1hpyA1 ARG 25 HA 0.02 0.01 0.39 -0.75 4.34 4.01 1hpyA1 ARG 25 HB2 0.04 -0.01 0.02 -0.04 1.90 1.91 1hpyA1 ARG 25 HB3 0.03 -0.01 0.13 -0.04 1.80 1.90 1hpyA1 ARG 25 HG2 0.01 0.01 0.05 -0.04 1.67 1.71 1hpyA1 ARG 25 HG3 0.02 -0.05 -0.02 -0.04 1.67 1.58 1hpyA1 ARG 25 HD2 -0.00 0.09 -0.41 -0.04 3.22 2.86 1hpyA1 ARG 25 HD3 0.01 0.00 -0.09 -0.04 3.22 3.10 1hpyA1 LYS 26 H -0.02 0.72 -0.18 -0.55 8.42 8.39 1hpyA1 LYS 26 HA -0.07 0.01 0.53 -0.75 4.32 4.04 1hpyA1 LYS 26 HB2 -0.07 0.14 0.14 -0.04 1.87 2.05 1hpyA1 LYS 26 HB3 -0.17 0.05 -0.01 -0.04 1.79 1.61 1hpyA1 LYS 26 HG2 -0.09 -0.01 0.01 -0.04 1.46 1.32 1hpyA1 LYS 26 HG3 -0.06 -0.04 0.08 -0.04 1.46 1.41 1hpyA1 LYS 26 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 1hpyA1 LYS 26 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 1hpyA1 LYS 26 HE2 -0.09 0.03 -0.03 -0.04 2.99 2.86 1hpyA1 LYS 26 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1hpyA1 LYS 27 H -0.15 0.27 -0.37 -0.55 8.42 7.61 1hpyA1 LYS 27 HA -0.33 -0.01 0.46 -0.75 4.32 3.69 1hpyA1 LYS 27 HB2 -0.27 0.16 0.33 -0.04 1.87 2.06 1hpyA1 LYS 27 HB3 -0.08 -0.01 0.07 -0.04 1.79 1.74 1hpyA1 LYS 27 HG2 -0.40 -0.06 0.01 -0.04 1.46 0.97 1hpyA1 LYS 27 HG3 -0.31 -0.01 0.06 -0.04 1.46 1.16 1hpyA1 LYS 27 HD2 -0.98 0.08 0.05 -0.04 1.69 0.80 1hpyA1 LYS 27 HD3 -2.71 -0.06 -0.01 -0.04 1.68 -1.14 1hpyA1 LYS 27 HE2 -0.61 -0.04 -0.01 -0.04 2.99 2.29 1hpyA1 LYS 27 HE3 -0.38 -0.01 0.00 -0.04 2.99 2.55 1hpyA1 LEU 28 H -0.13 0.43 -0.09 -0.55 8.37 8.04 1hpyA1 LEU 28 HA -0.59 0.11 0.43 -0.75 4.35 3.54 1hpyA1 LEU 28 HB2 -0.30 -0.04 0.06 -0.04 1.64 1.31 1hpyA1 LEU 28 HB3 -0.12 -0.04 0.09 -0.04 1.64 1.53 1hpyA1 LEU 28 HG -0.12 0.17 0.12 -0.04 1.64 1.76 1hpyA1 LEU 28 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.65 1hpyA1 LEU 28 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 1hpyA1 GLN 29 H -0.17 0.16 -0.44 -0.55 8.47 7.47 1hpyA1 GLN 29 HA -0.13 0.09 0.41 -0.75 4.36 3.97 1hpyA1 GLN 29 HB2 -0.08 0.13 0.21 -0.04 2.15 2.37 1hpyA1 GLN 29 HB3 -0.02 -0.23 0.05 -0.04 2.02 1.77 1hpyA1 GLN 29 HG2 0.02 0.09 0.07 -0.04 2.40 2.54 1hpyA1 GLN 29 HG3 -0.04 0.28 0.14 -0.04 2.39 2.74 1hpyA1 GLN 29 HE21 0.10 -0.03 0.03 -0.04 6.97 7.03 1hpyA1 GLN 29 HE22 0.04 -0.04 0.00 -0.04 7.69 7.64 1hpyA1 ASP 30 H -0.18 0.40 -0.41 -0.55 8.40 7.66 1hpyA1 ASP 30 HA -0.07 -0.07 0.59 -0.75 4.63 4.33 1hpyA1 ASP 30 HB2 -0.12 -0.03 0.08 -0.04 2.71 2.59 1hpyA1 ASP 30 HB3 -0.16 0.19 0.18 -0.04 2.70 2.86 1hpyA1 VAL 31 H -0.02 0.08 0.12 -0.55 8.24 7.87 1hpyA1 VAL 31 HA 0.01 -0.03 0.27 -0.75 4.13 3.63 1hpyA1 VAL 31 HB 0.09 0.22 0.15 -0.04 2.12 2.53 1hpyA1 VAL 31 HG13 0.02 -0.02 0.11 -0.04 0.97 1.03 1hpyA1 VAL 31 HG23 -0.02 -0.00 -0.17 -0.04 0.95 0.71 1hpyA1 HIS 32 H 0.04 0.02 -0.44 -0.55 8.41 7.49 1hpyA1 HIS 32 HA -0.09 0.15 0.85 -0.75 4.63 4.78 1hpyA1 HIS 32 HB2 -0.15 0.15 0.02 -0.04 3.26 3.25 1hpyA1 HIS 32 HB3 -0.19 -0.12 -0.02 -0.04 3.20 2.83 1hpyA1 HIS 32 HD2 -0.06 0.06 -0.51 -0.04 6.97 6.42 1hpyA1 HIS 32 HE1 -0.03 -0.11 0.01 -0.04 7.75 7.58 1hpyA1 ASN 33 H -0.13 0.25 0.07 -0.55 8.53 8.18 1hpyA1 ASN 33 HA -0.10 0.07 0.49 -0.75 4.76 4.46 1hpyA1 ASN 33 HB2 -0.40 0.03 -0.35 -0.04 2.88 2.12 1hpyA1 ASN 33 HB3 -1.35 -0.02 -0.01 -0.04 2.79 1.37 1hpyA1 ASN 33 HD21 0.14 -0.03 0.01 -0.04 7.03 7.10 1hpyA1 ASN 33 HD22 0.31 -0.02 -0.08 -0.04 7.74 7.91 1hpyA1 PHE 34 H -0.66 0.24 0.12 -0.55 8.34 7.49 1hpyA1 PHE 34 HA -0.01 0.17 0.48 -0.75 4.62 4.51 1hpyA1 PHE 34 HB2 -0.00 -0.01 0.07 -0.04 3.15 3.17 1hpyA1 PHE 34 HB3 -0.00 0.09 0.00 -0.04 3.06 3.12 1hpyA1 PHE 34 HD2 0.00 0.05 -0.10 -0.04 7.28 7.19 1hpyA1 PHE 34 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1hpyA1 PHE 34 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27