============================================================================= 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 0.081 4.513 7.726 -99.200 -91.000 HIS 14 0.900 7.557 4.429 -1.758 -99.200 -91.000 TRP 23 1.040 -5.768 -4.154 3.927 -99.200 -91.000 TRP6 23 1.020 -7.339 -3.394 5.557 -99.200 -91.000 HIS 32 0.900 -18.540 -0.946 6.672 -99.200 -91.000 PHE 34 1.000 -26.451 -0.596 8.131 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hpyA7 SER 1 HA -0.01 -0.13 0.22 -0.75 4.49 3.81 1hpyA7 SER 1 HB2 -0.02 0.01 0.06 -0.04 3.95 3.97 1hpyA7 SER 1 HB3 -0.02 -0.04 -0.04 -0.04 3.93 3.79 1hpyA7 VAL 2 H -0.01 0.05 0.06 -0.55 8.24 7.79 1hpyA7 VAL 2 HA -0.01 -0.08 0.42 -0.75 4.13 3.70 1hpyA7 VAL 2 HB -0.01 -0.20 0.10 -0.04 2.12 1.96 1hpyA7 VAL 2 HG13 -0.02 0.03 -0.16 -0.04 0.97 0.78 1hpyA7 VAL 2 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 1hpyA7 SER 3 H -0.01 -0.00 0.19 -0.55 8.46 8.09 1hpyA7 SER 3 HA -0.01 0.34 0.95 -0.75 4.49 5.02 1hpyA7 SER 3 HB2 -0.01 0.06 0.02 -0.04 3.95 3.99 1hpyA7 SER 3 HB3 -0.01 0.13 -0.03 -0.04 3.93 3.99 1hpyA7 GLU 4 H -0.01 0.11 0.22 -0.55 8.60 8.38 1hpyA7 GLU 4 HA -0.00 0.15 0.47 -0.75 4.29 4.15 1hpyA7 GLU 4 HB2 -0.00 -0.04 0.17 -0.04 2.09 2.18 1hpyA7 GLU 4 HB3 -0.00 0.08 0.05 -0.04 1.99 2.08 1hpyA7 GLU 4 HG2 -0.00 0.07 0.06 -0.04 2.34 2.42 1hpyA7 GLU 4 HG3 -0.00 0.05 0.07 -0.04 2.34 2.41 1hpyA7 ILE 5 H -0.01 -0.08 -0.20 -0.55 8.25 7.42 1hpyA7 ILE 5 HA 0.00 0.16 0.53 -0.75 4.18 4.12 1hpyA7 ILE 5 HB -0.01 -0.05 0.04 -0.04 1.89 1.83 1hpyA7 ILE 5 HG12 -0.02 0.10 0.00 -0.04 1.49 1.54 1hpyA7 ILE 5 HG13 -0.01 -0.04 -0.06 -0.04 1.21 1.06 1hpyA7 ILE 5 HG23 -0.03 0.04 -0.09 -0.04 0.93 0.81 1hpyA7 ILE 5 HD13 -0.01 -0.02 0.05 -0.04 0.88 0.85 1hpyA7 GLN 6 H -0.00 -0.03 -0.40 -0.55 8.47 7.49 1hpyA7 GLN 6 HA 0.02 0.08 0.36 -0.75 4.36 4.07 1hpyA7 GLN 6 HB2 -0.01 0.21 0.07 -0.04 2.15 2.38 1hpyA7 GLN 6 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 1hpyA7 GLN 6 HG2 0.01 -0.07 0.03 -0.04 2.40 2.32 1hpyA7 GLN 6 HG3 -0.00 0.10 0.03 -0.04 2.39 2.48 1hpyA7 GLN 6 HE21 -0.01 0.10 0.03 -0.04 6.97 7.06 1hpyA7 GLN 6 HE22 -0.01 -0.05 -0.03 -0.04 7.69 7.55 1hpyA7 LEU 7 H 0.00 0.57 -0.15 -0.55 8.37 8.25 1hpyA7 LEU 7 HA -0.01 0.04 0.39 -0.75 4.35 4.02 1hpyA7 LEU 7 HB2 -0.01 0.05 0.11 -0.04 1.64 1.75 1hpyA7 LEU 7 HB3 -0.00 -0.01 0.12 -0.04 1.64 1.70 1hpyA7 LEU 7 HG -0.01 -0.03 0.02 -0.04 1.64 1.57 1hpyA7 LEU 7 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1hpyA7 LEU 7 HD23 -0.00 -0.00 -0.20 -0.04 0.89 0.65 1hpyA7 MET 8 H 0.01 0.34 -0.29 -0.55 8.47 7.99 1hpyA7 MET 8 HA -0.00 0.01 0.40 -0.75 4.52 4.17 1hpyA7 MET 8 HB2 0.02 0.08 0.27 -0.04 2.15 2.47 1hpyA7 MET 8 HB3 0.01 -0.02 0.02 -0.04 2.03 1.99 1hpyA7 MET 8 HG2 0.00 -0.02 0.12 -0.04 2.63 2.69 1hpyA7 MET 8 HG3 0.00 -0.04 0.07 -0.04 2.56 2.54 1hpyA7 MET 8 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 1hpyA7 HIS 9 H 0.09 0.60 -0.14 -0.55 8.41 8.41 1hpyA7 HIS 9 HA -0.05 0.02 0.44 -0.75 4.63 4.29 1hpyA7 HIS 9 HB2 -0.04 0.02 0.11 -0.04 3.26 3.31 1hpyA7 HIS 9 HB3 -0.03 0.07 0.08 -0.04 3.20 3.27 1hpyA7 HIS 9 HD2 -0.03 0.02 -0.12 -0.04 6.97 6.80 1hpyA7 HIS 9 HE1 -0.08 0.00 -0.02 -0.04 7.75 7.61 1hpyA7 ASN 10 H 0.05 0.59 -0.19 -0.55 8.53 8.43 1hpyA7 ASN 10 HA -0.02 0.00 0.40 -0.75 4.76 4.39 1hpyA7 ASN 10 HB2 -0.00 0.04 0.10 -0.04 2.88 2.97 1hpyA7 ASN 10 HB3 -0.03 0.04 0.20 -0.04 2.79 2.96 1hpyA7 ASN 10 HD21 -0.10 0.02 -0.12 -0.04 7.03 6.80 1hpyA7 ASN 10 HD22 -0.22 -0.05 -0.09 -0.04 7.74 7.35 1hpyA7 LEU 11 H -0.02 0.68 -0.12 -0.55 8.37 8.36 1hpyA7 LEU 11 HA 0.05 -0.04 0.43 -0.75 4.35 4.04 1hpyA7 LEU 11 HB2 0.00 0.03 0.11 -0.04 1.64 1.74 1hpyA7 LEU 11 HB3 -0.01 0.08 0.11 -0.04 1.64 1.78 1hpyA7 LEU 11 HG 0.03 0.01 -0.11 -0.04 1.64 1.53 1hpyA7 LEU 11 HD13 0.10 -0.03 0.05 -0.04 0.93 1.01 1hpyA7 LEU 11 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.84 1hpyA7 GLY 12 H -0.07 0.44 -0.18 -0.55 8.43 8.07 1hpyA7 GLY 12 HA2 -0.06 -0.01 0.34 -0.51 4.01 3.77 1hpyA7 GLY 12 HA3 -0.16 0.02 0.31 -0.51 4.01 3.67 1hpyA7 LYS 13 H -0.18 0.55 -0.20 -0.55 8.42 8.03 1hpyA7 LYS 13 HA -0.09 -0.08 0.44 -0.75 4.32 3.84 1hpyA7 LYS 13 HB2 -0.17 -0.04 0.11 -0.04 1.87 1.73 1hpyA7 LYS 13 HB3 -0.06 0.13 0.19 -0.04 1.79 2.01 1hpyA7 LYS 13 HG2 0.01 -0.03 0.07 -0.04 1.46 1.46 1hpyA7 LYS 13 HG3 -0.00 -0.06 0.04 -0.04 1.46 1.40 1hpyA7 LYS 13 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 1hpyA7 LYS 13 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 1hpyA7 LYS 13 HE2 0.08 0.01 -0.49 -0.04 2.99 2.55 1hpyA7 LYS 13 HE3 0.05 -0.08 -0.09 -0.04 2.99 2.83 1hpyA7 HIS 14 H 0.06 0.26 -0.53 -0.55 8.41 7.66 1hpyA7 HIS 14 HA -0.02 -0.03 0.40 -0.75 4.63 4.23 1hpyA7 HIS 14 HB2 -0.03 0.21 0.21 -0.04 3.26 3.61 1hpyA7 HIS 14 HB3 -0.02 0.06 0.22 -0.04 3.20 3.41 1hpyA7 HIS 14 HD2 -0.01 0.01 0.06 -0.04 6.97 6.99 1hpyA7 HIS 14 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 1hpyA7 LEU 15 H -0.36 0.08 0.14 -0.55 8.37 7.69 1hpyA7 LEU 15 HA -0.13 -0.01 0.38 -0.75 4.35 3.84 1hpyA7 LEU 15 HB2 -0.02 0.07 0.27 -0.04 1.64 1.92 1hpyA7 LEU 15 HB3 -0.03 -0.05 0.14 -0.04 1.64 1.66 1hpyA7 LEU 15 HG 0.02 -0.01 -0.44 -0.04 1.64 1.17 1hpyA7 LEU 15 HD13 -0.01 0.04 -0.10 -0.04 0.93 0.82 1hpyA7 LEU 15 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 1hpyA7 ASN 16 H -0.21 0.08 -0.04 -0.55 8.53 7.81 1hpyA7 ASN 16 HA -0.07 0.03 0.36 -0.75 4.76 4.32 1hpyA7 ASN 16 HB2 -0.04 -0.01 -0.21 -0.04 2.88 2.57 1hpyA7 ASN 16 HB3 -0.02 0.05 0.29 -0.04 2.79 3.07 1hpyA7 ASN 16 HD21 -0.01 -0.08 -0.03 -0.04 7.03 6.87 1hpyA7 ASN 16 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 1hpyA7 SER 17 H -0.03 0.53 -0.91 -0.55 8.46 7.50 1hpyA7 SER 17 HA 0.01 0.51 0.50 -0.75 4.49 4.75 1hpyA7 SER 17 HB2 0.02 -0.08 -0.27 -0.04 3.95 3.58 1hpyA7 SER 17 HB3 0.01 -0.02 0.26 -0.04 3.93 4.14 1hpyA7 MET 18 H 0.00 0.44 -0.44 -0.55 8.47 7.93 1hpyA7 MET 18 HA 0.02 0.05 0.44 -0.75 4.52 4.28 1hpyA7 MET 18 HB2 0.01 0.03 0.05 -0.04 2.15 2.19 1hpyA7 MET 18 HB3 0.01 -0.00 0.07 -0.04 2.03 2.07 1hpyA7 MET 18 HG2 0.01 -0.01 0.04 -0.04 2.63 2.64 1hpyA7 MET 18 HG3 0.01 0.01 0.04 -0.04 2.56 2.58 1hpyA7 MET 18 HE3 0.01 0.00 0.03 -0.04 2.10 2.10 1hpyA7 GLU 19 H 0.01 0.14 -0.43 -0.55 8.60 7.77 1hpyA7 GLU 19 HA 0.03 0.07 0.53 -0.75 4.29 4.17 1hpyA7 GLU 19 HB2 0.01 0.16 0.12 -0.04 2.09 2.34 1hpyA7 GLU 19 HB3 0.03 -0.03 0.08 -0.04 1.99 2.03 1hpyA7 GLU 19 HG2 -0.01 0.07 0.16 -0.04 2.34 2.53 1hpyA7 GLU 19 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35 1hpyA7 ARG 20 H 0.02 0.19 -0.16 -0.55 8.46 7.95 1hpyA7 ARG 20 HA 0.03 0.03 0.39 -0.75 4.34 4.03 1hpyA7 ARG 20 HB2 -0.03 0.42 0.19 -0.04 1.90 2.43 1hpyA7 ARG 20 HB3 -0.00 0.04 0.27 -0.04 1.80 2.07 1hpyA7 ARG 20 HG2 -0.10 -0.01 -0.08 -0.04 1.67 1.45 1hpyA7 ARG 20 HG3 -0.03 -0.08 -0.29 -0.04 1.67 1.22 1hpyA7 ARG 20 HD2 -0.14 -0.08 -0.02 -0.04 3.22 2.94 1hpyA7 ARG 20 HD3 -0.14 0.16 -0.26 -0.04 3.22 2.93 1hpyA7 VAL 21 H 0.04 0.44 0.02 -0.55 8.24 8.18 1hpyA7 VAL 21 HA 0.09 0.01 0.34 -0.75 4.13 3.82 1hpyA7 VAL 21 HB 0.04 0.06 0.11 -0.04 2.12 2.29 1hpyA7 VAL 21 HG13 0.04 0.02 0.03 -0.04 0.97 1.02 1hpyA7 VAL 21 HG23 0.05 -0.01 -0.08 -0.04 0.95 0.87 1hpyA7 GLU 22 H 0.08 0.36 -0.53 -0.55 8.60 7.96 1hpyA7 GLU 22 HA 0.06 -0.03 0.40 -0.75 4.29 3.97 1hpyA7 GLU 22 HB2 0.06 0.20 0.19 -0.04 2.09 2.49 1hpyA7 GLU 22 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 1hpyA7 GLU 22 HG2 0.03 -0.04 0.04 -0.04 2.34 2.34 1hpyA7 GLU 22 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1hpyA7 TRP 23 H 0.26 0.53 -0.22 -0.55 7.97 7.99 1hpyA7 TRP 23 HA 0.00 -0.01 0.40 -0.75 4.62 4.26 1hpyA7 TRP 23 HB2 -0.00 0.05 0.19 -0.04 3.23 3.43 1hpyA7 TRP 23 HB3 0.00 0.08 0.19 -0.04 3.23 3.47 1hpyA7 TRP 23 HD1 0.00 0.01 0.03 -0.04 7.22 7.22 1hpyA7 TRP 23 HE1 0.01 -0.02 -0.00 -0.04 10.20 10.14 1hpyA7 TRP 23 HE3 0.02 0.05 -0.60 -0.04 7.59 7.02 1hpyA7 TRP 23 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 1hpyA7 TRP 23 HZ3 0.03 0.02 -0.07 -0.04 7.13 7.08 1hpyA7 TRP 23 HH2 0.02 0.01 -0.03 -0.04 7.19 7.15 1hpyA7 LEU 24 H 0.45 0.31 -0.14 -0.55 8.37 8.44 1hpyA7 LEU 24 HA 0.60 0.03 0.42 -0.75 4.35 4.65 1hpyA7 LEU 24 HB2 0.20 0.10 0.16 -0.04 1.64 2.05 1hpyA7 LEU 24 HB3 0.21 -0.01 -0.01 -0.04 1.64 1.80 1hpyA7 LEU 24 HG 0.11 -0.01 -0.01 -0.04 1.64 1.69 1hpyA7 LEU 24 HD13 0.21 -0.00 -0.03 -0.04 0.93 1.07 1hpyA7 LEU 24 HD23 0.15 0.00 -0.05 -0.04 0.89 0.95 1hpyA7 ARG 25 H 0.13 0.89 0.06 -0.55 8.46 8.99 1hpyA7 ARG 25 HA 0.06 0.01 0.38 -0.75 4.34 4.03 1hpyA7 ARG 25 HB2 0.06 0.11 0.03 -0.04 1.90 2.06 1hpyA7 ARG 25 HB3 0.03 0.01 0.06 -0.04 1.80 1.86 1hpyA7 ARG 25 HG2 0.03 0.00 0.04 -0.04 1.67 1.70 1hpyA7 ARG 25 HG3 0.04 -0.03 0.00 -0.04 1.67 1.64 1hpyA7 ARG 25 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 1hpyA7 ARG 25 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.16 1hpyA7 LYS 26 H -0.01 0.72 -0.14 -0.55 8.42 8.45 1hpyA7 LYS 26 HA -0.06 0.03 0.53 -0.75 4.32 4.07 1hpyA7 LYS 26 HB2 -0.14 0.16 0.18 -0.04 1.87 2.04 1hpyA7 LYS 26 HB3 -0.13 -0.07 0.02 -0.04 1.79 1.57 1hpyA7 LYS 26 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.36 1hpyA7 LYS 26 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.44 1hpyA7 LYS 26 HD2 -0.08 -0.03 -0.00 -0.04 1.69 1.54 1hpyA7 LYS 26 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.55 1hpyA7 LYS 26 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.92 1hpyA7 LYS 26 HE3 -0.06 0.01 -0.14 -0.04 2.99 2.76 1hpyA7 LYS 27 H -0.21 0.59 -0.04 -0.55 8.42 8.20 1hpyA7 LYS 27 HA -0.28 -0.07 0.36 -0.75 4.32 3.58 1hpyA7 LYS 27 HB2 -0.29 0.10 0.20 -0.04 1.87 1.84 1hpyA7 LYS 27 HB3 -0.25 -0.05 -0.00 -0.04 1.79 1.44 1hpyA7 LYS 27 HG2 -0.94 -0.01 0.10 -0.04 1.46 0.57 1hpyA7 LYS 27 HG3 -2.75 -0.06 0.01 -0.04 1.46 -1.38 1hpyA7 LYS 27 HD2 -0.59 -0.03 0.01 -0.04 1.69 1.04 1hpyA7 LYS 27 HD3 -0.36 -0.02 0.03 -0.04 1.68 1.29 1hpyA7 LYS 27 HE2 -0.64 0.01 0.00 -0.04 2.99 2.32 1hpyA7 LYS 27 HE3 -0.30 -0.04 0.00 -0.04 2.99 2.61 1hpyA7 LEU 28 H -0.00 0.41 -0.47 -0.55 8.37 7.76 1hpyA7 LEU 28 HA 0.18 0.00 0.35 -0.75 4.35 4.13 1hpyA7 LEU 28 HB2 0.10 0.07 0.11 -0.04 1.64 1.87 1hpyA7 LEU 28 HB3 0.05 0.18 0.10 -0.04 1.64 1.93 1hpyA7 LEU 28 HG 0.15 0.02 -0.02 -0.04 1.64 1.75 1hpyA7 LEU 28 HD13 0.13 -0.03 0.01 -0.04 0.93 1.00 1hpyA7 LEU 28 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.86 1hpyA7 GLN 29 H -0.05 0.29 -0.39 -0.55 8.47 7.78 1hpyA7 GLN 29 HA -0.03 -0.03 0.44 -0.75 4.36 3.99 1hpyA7 GLN 29 HB2 -0.09 0.11 0.12 -0.04 2.15 2.25 1hpyA7 GLN 29 HB3 -0.06 -0.11 0.09 -0.04 2.02 1.90 1hpyA7 GLN 29 HG2 -0.02 -0.08 0.08 -0.04 2.40 2.33 1hpyA7 GLN 29 HG3 -0.03 0.23 0.23 -0.04 2.39 2.78 1hpyA7 GLN 29 HE21 -0.03 -0.06 0.02 -0.04 6.97 6.85 1hpyA7 GLN 29 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 1hpyA7 ASP 30 H -0.18 0.24 -0.41 -0.55 8.40 7.51 1hpyA7 ASP 30 HA -0.23 0.16 0.79 -0.75 4.63 4.59 1hpyA7 ASP 30 HB2 -0.14 -0.17 0.17 -0.04 2.71 2.53 1hpyA7 ASP 30 HB3 -0.13 0.01 -0.05 -0.04 2.70 2.48 1hpyA7 VAL 31 H -0.16 0.05 0.11 -0.55 8.24 7.69 1hpyA7 VAL 31 HA -0.06 -0.07 0.33 -0.75 4.13 3.58 1hpyA7 VAL 31 HB -0.05 0.32 0.09 -0.04 2.12 2.44 1hpyA7 VAL 31 HG13 0.10 -0.04 0.11 -0.04 0.97 1.10 1hpyA7 VAL 31 HG23 -0.11 -0.02 -0.10 -0.04 0.95 0.68 1hpyA7 HIS 32 H -0.30 0.06 -0.69 -0.55 8.41 6.93 1hpyA7 HIS 32 HA 0.06 -0.05 0.40 -0.75 4.63 4.29 1hpyA7 HIS 32 HB2 0.13 -0.08 -0.06 -0.04 3.26 3.22 1hpyA7 HIS 32 HB3 0.07 0.10 0.14 -0.04 3.20 3.46 1hpyA7 HIS 32 HD2 0.05 -0.04 -0.17 -0.04 6.97 6.76 1hpyA7 HIS 32 HE1 0.03 0.03 0.07 -0.04 7.75 7.83 1hpyA7 ASN 33 H 0.14 0.24 0.12 -0.55 8.53 8.48 1hpyA7 ASN 33 HA -0.15 0.13 0.61 -0.75 4.76 4.60 1hpyA7 ASN 33 HB2 -0.10 -0.03 0.03 -0.04 2.88 2.74 1hpyA7 ASN 33 HB3 -0.08 0.14 -0.10 -0.04 2.79 2.71 1hpyA7 ASN 33 HD21 -0.00 0.02 -0.24 -0.04 7.03 6.77 1hpyA7 ASN 33 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 1hpyA7 PHE 34 H -0.58 0.13 0.05 -0.55 8.34 7.39 1hpyA7 PHE 34 HA 0.01 0.16 0.44 -0.75 4.62 4.48 1hpyA7 PHE 34 HB2 0.01 0.00 0.05 -0.04 3.15 3.18 1hpyA7 PHE 34 HB3 0.02 0.10 -0.09 -0.04 3.06 3.05 1hpyA7 PHE 34 HD2 0.03 0.00 -0.18 -0.04 7.28 7.09 1hpyA7 PHE 34 HE2 0.02 0.03 -0.06 -0.04 7.38 7.34 1hpyA7 PHE 34 HZ 0.01 0.02 -0.03 -0.04 7.32 7.29