============================================================================= 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 8.910 1.005 -14.108 -99.200 -91.000 HIS 14 0.900 3.062 6.821 -8.142 -99.200 -91.000 TRP 23 1.040 -5.819 -4.163 4.064 -99.200 -91.000 TRP6 23 1.020 -7.394 -3.332 5.654 -99.200 -91.000 HIS 32 0.900 -18.265 0.554 5.474 -99.200 -91.000 PHE 34 1.000 -25.694 -8.528 10.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hpyA8 SER 1 HA 0.00 -0.07 0.22 -0.75 4.49 3.89 1hpyA8 SER 1 HB2 -0.00 -0.01 0.00 -0.04 3.95 3.90 1hpyA8 SER 1 HB3 0.00 0.04 0.06 -0.04 3.93 4.00 1hpyA8 VAL 2 H -0.00 0.15 0.08 -0.55 8.24 7.92 1hpyA8 VAL 2 HA -0.00 0.03 0.43 -0.75 4.13 3.83 1hpyA8 VAL 2 HB -0.00 0.22 0.33 -0.04 2.12 2.63 1hpyA8 VAL 2 HG13 -0.01 -0.00 -0.03 -0.04 0.97 0.88 1hpyA8 VAL 2 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.72 1hpyA8 SER 3 H 0.00 0.78 -0.18 -0.55 8.46 8.51 1hpyA8 SER 3 HA 0.01 0.03 0.40 -0.75 4.49 4.18 1hpyA8 SER 3 HB2 0.01 -0.00 0.04 -0.04 3.95 3.95 1hpyA8 SER 3 HB3 0.01 0.06 0.11 -0.04 3.93 4.06 1hpyA8 GLU 4 H 0.01 0.08 -0.56 -0.55 8.60 7.58 1hpyA8 GLU 4 HA 0.01 0.13 0.41 -0.75 4.29 4.08 1hpyA8 GLU 4 HB2 0.01 -0.07 0.02 -0.04 2.09 2.00 1hpyA8 GLU 4 HB3 0.01 0.06 -0.00 -0.04 1.99 2.01 1hpyA8 GLU 4 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 1hpyA8 GLU 4 HG3 0.01 0.03 -0.04 -0.04 2.34 2.29 1hpyA8 ILE 5 H 0.01 0.18 -0.20 -0.55 8.25 7.69 1hpyA8 ILE 5 HA 0.03 0.12 0.56 -0.75 4.18 4.13 1hpyA8 ILE 5 HB -0.01 0.10 0.12 -0.04 1.89 2.05 1hpyA8 ILE 5 HG12 0.00 -0.11 0.05 -0.04 1.49 1.39 1hpyA8 ILE 5 HG13 -0.00 0.05 0.04 -0.04 1.21 1.25 1hpyA8 ILE 5 HG23 -0.00 0.01 -0.03 -0.04 0.93 0.87 1hpyA8 ILE 5 HD13 0.01 0.01 -0.09 -0.04 0.88 0.78 1hpyA8 GLN 6 H 0.01 0.44 -0.01 -0.55 8.47 8.36 1hpyA8 GLN 6 HA 0.02 0.05 0.33 -0.75 4.36 4.00 1hpyA8 GLN 6 HB2 0.00 0.05 0.04 -0.04 2.15 2.20 1hpyA8 GLN 6 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1hpyA8 GLN 6 HG2 0.01 0.01 -0.08 -0.04 2.40 2.29 1hpyA8 GLN 6 HG3 -0.00 -0.00 0.01 -0.04 2.39 2.36 1hpyA8 GLN 6 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1hpyA8 GLN 6 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.62 1hpyA8 LEU 7 H 0.02 0.52 -0.27 -0.55 8.37 8.08 1hpyA8 LEU 7 HA 0.02 0.02 0.43 -0.75 4.35 4.07 1hpyA8 LEU 7 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 1hpyA8 LEU 7 HB3 0.02 0.06 0.13 -0.04 1.64 1.80 1hpyA8 LEU 7 HG 0.03 -0.05 0.04 -0.04 1.64 1.62 1hpyA8 LEU 7 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.90 1hpyA8 LEU 7 HD23 0.02 0.00 -0.19 -0.04 0.89 0.68 1hpyA8 MET 8 H 0.03 0.32 -0.25 -0.55 8.47 8.02 1hpyA8 MET 8 HA 0.01 0.02 0.42 -0.75 4.52 4.22 1hpyA8 MET 8 HB2 0.04 0.06 0.24 -0.04 2.15 2.45 1hpyA8 MET 8 HB3 0.03 -0.04 0.03 -0.04 2.03 2.01 1hpyA8 MET 8 HG2 0.01 -0.04 0.08 -0.04 2.63 2.64 1hpyA8 MET 8 HG3 0.02 0.11 0.14 -0.04 2.56 2.79 1hpyA8 MET 8 HE3 0.01 -0.01 0.01 -0.04 2.10 2.08 1hpyA8 HIS 9 H 0.10 0.60 -0.23 -0.55 8.41 8.34 1hpyA8 HIS 9 HA -0.03 0.03 0.53 -0.75 4.63 4.40 1hpyA8 HIS 9 HB2 -0.02 0.11 0.08 -0.04 3.26 3.38 1hpyA8 HIS 9 HB3 -0.04 0.04 -0.04 -0.04 3.20 3.11 1hpyA8 HIS 9 HD2 -0.05 -0.00 -0.06 -0.04 6.97 6.82 1hpyA8 HIS 9 HE1 -0.01 0.01 0.00 -0.04 7.75 7.70 1hpyA8 ASN 10 H -0.01 0.36 -0.52 -0.55 8.53 7.81 1hpyA8 ASN 10 HA -0.21 0.03 0.36 -0.75 4.76 4.18 1hpyA8 ASN 10 HB2 -0.10 -0.08 0.08 -0.04 2.88 2.74 1hpyA8 ASN 10 HB3 -0.02 0.12 0.23 -0.04 2.79 3.08 1hpyA8 ASN 10 HD21 0.33 -0.04 -0.01 -0.04 7.03 7.27 1hpyA8 ASN 10 HD22 0.16 -0.03 -0.01 -0.04 7.74 7.82 1hpyA8 LEU 11 H -0.11 0.29 -0.28 -0.55 8.37 7.73 1hpyA8 LEU 11 HA 0.04 -0.04 0.46 -0.75 4.35 4.06 1hpyA8 LEU 11 HB2 0.01 0.06 0.11 -0.04 1.64 1.78 1hpyA8 LEU 11 HB3 -0.07 0.07 0.07 -0.04 1.64 1.67 1hpyA8 LEU 11 HG 0.01 -0.04 -0.04 -0.04 1.64 1.52 1hpyA8 LEU 11 HD13 0.11 -0.02 0.06 -0.04 0.93 1.03 1hpyA8 LEU 11 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1hpyA8 GLY 12 H -0.24 0.23 -0.20 -0.55 8.43 7.67 1hpyA8 GLY 12 HA2 -0.11 0.00 0.35 -0.51 4.01 3.74 1hpyA8 GLY 12 HA3 -0.32 0.04 0.30 -0.51 4.01 3.53 1hpyA8 LYS 13 H -0.18 0.26 -0.60 -0.55 8.42 7.35 1hpyA8 LYS 13 HA -0.00 0.10 0.69 -0.75 4.32 4.35 1hpyA8 LYS 13 HB2 -0.03 -0.01 0.01 -0.04 1.87 1.80 1hpyA8 LYS 13 HB3 -0.18 0.05 0.03 -0.04 1.79 1.65 1hpyA8 LYS 13 HG2 0.00 -0.01 0.08 -0.04 1.46 1.49 1hpyA8 LYS 13 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 1hpyA8 LYS 13 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1hpyA8 LYS 13 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1hpyA8 LYS 13 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 1hpyA8 LYS 13 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1hpyA8 HIS 14 H -0.20 0.26 -0.07 -0.55 8.41 7.86 1hpyA8 HIS 14 HA 0.01 0.09 0.55 -0.75 4.63 4.52 1hpyA8 HIS 14 HB2 -0.00 0.03 0.33 -0.04 3.26 3.57 1hpyA8 HIS 14 HB3 0.00 -0.22 0.14 -0.04 3.20 3.07 1hpyA8 HIS 14 HD2 -0.00 -0.07 -0.14 -0.04 6.97 6.71 1hpyA8 HIS 14 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1hpyA8 LEU 15 H 0.13 0.17 0.15 -0.55 8.37 8.28 1hpyA8 LEU 15 HA 0.05 -0.03 0.45 -0.75 4.35 4.07 1hpyA8 LEU 15 HB2 0.03 0.29 0.09 -0.04 1.64 2.01 1hpyA8 LEU 15 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 1hpyA8 LEU 15 HG 0.02 0.02 -0.05 -0.04 1.64 1.59 1hpyA8 LEU 15 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 1hpyA8 LEU 15 HD23 0.01 0.04 -0.40 -0.04 0.89 0.49 1hpyA8 ASN 16 H 0.05 0.89 0.18 -0.55 8.53 9.10 1hpyA8 ASN 16 HA 0.01 0.04 0.40 -0.75 4.76 4.46 1hpyA8 ASN 16 HB2 0.03 0.09 0.10 -0.04 2.88 3.05 1hpyA8 ASN 16 HB3 0.00 0.00 0.09 -0.04 2.79 2.85 1hpyA8 ASN 16 HD21 0.03 0.24 0.19 -0.04 7.03 7.45 1hpyA8 ASN 16 HD22 0.01 -0.01 0.07 -0.04 7.74 7.78 1hpyA8 SER 17 H 0.03 -0.09 -0.68 -0.55 8.46 7.18 1hpyA8 SER 17 HA -0.01 0.25 0.86 -0.75 4.49 4.83 1hpyA8 SER 17 HB2 -0.08 -0.08 0.01 -0.04 3.95 3.76 1hpyA8 SER 17 HB3 -0.07 0.05 -0.02 -0.04 3.93 3.85 1hpyA8 MET 18 H 0.03 -0.07 0.01 -0.55 8.47 7.90 1hpyA8 MET 18 HA 0.01 0.25 0.85 -0.75 4.52 4.88 1hpyA8 MET 18 HB2 0.05 -0.07 0.11 -0.04 2.15 2.20 1hpyA8 MET 18 HB3 0.03 0.07 0.08 -0.04 2.03 2.17 1hpyA8 MET 18 HG2 0.00 0.06 -0.01 -0.04 2.63 2.64 1hpyA8 MET 18 HG3 -0.02 0.10 -0.15 -0.04 2.56 2.46 1hpyA8 MET 18 HE3 -0.01 0.02 -0.02 -0.04 2.10 2.05 1hpyA8 GLU 19 H 0.04 0.25 0.16 -0.55 8.60 8.50 1hpyA8 GLU 19 HA 0.04 0.17 0.71 -0.75 4.29 4.46 1hpyA8 GLU 19 HB2 0.03 0.02 0.12 -0.04 2.09 2.22 1hpyA8 GLU 19 HB3 0.04 0.00 0.30 -0.04 1.99 2.29 1hpyA8 GLU 19 HG2 0.05 -0.01 -0.12 -0.04 2.34 2.22 1hpyA8 GLU 19 HG3 0.03 0.01 -0.01 -0.04 2.34 2.34 1hpyA8 ARG 20 H 0.03 0.28 -0.05 -0.55 8.46 8.17 1hpyA8 ARG 20 HA 0.05 0.08 0.36 -0.75 4.34 4.08 1hpyA8 ARG 20 HB2 0.01 -0.05 -0.03 -0.04 1.90 1.79 1hpyA8 ARG 20 HB3 -0.02 0.02 -0.03 -0.04 1.80 1.73 1hpyA8 ARG 20 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 1hpyA8 ARG 20 HG3 0.01 -0.03 0.09 -0.04 1.67 1.69 1hpyA8 ARG 20 HD2 -0.03 0.21 0.13 -0.04 3.22 3.50 1hpyA8 ARG 20 HD3 -0.06 -0.04 0.03 -0.04 3.22 3.12 1hpyA8 VAL 21 H 0.04 0.18 -0.31 -0.55 8.24 7.60 1hpyA8 VAL 21 HA 0.08 0.02 0.30 -0.75 4.13 3.77 1hpyA8 VAL 21 HB 0.03 0.16 0.11 -0.04 2.12 2.38 1hpyA8 VAL 21 HG13 0.03 -0.06 -0.17 -0.04 0.97 0.73 1hpyA8 VAL 21 HG23 0.04 -0.00 -0.08 -0.04 0.95 0.86 1hpyA8 GLU 22 H 0.08 0.21 -0.76 -0.55 8.60 7.58 1hpyA8 GLU 22 HA 0.05 0.01 0.33 -0.75 4.29 3.93 1hpyA8 GLU 22 HB2 0.08 0.26 0.11 -0.04 2.09 2.49 1hpyA8 GLU 22 HB3 0.04 -0.02 0.00 -0.04 1.99 1.97 1hpyA8 GLU 22 HG2 0.04 -0.03 0.03 -0.04 2.34 2.34 1hpyA8 GLU 22 HG3 0.03 0.03 0.10 -0.04 2.34 2.46 1hpyA8 TRP 23 H 0.26 0.52 -0.16 -0.55 7.97 8.05 1hpyA8 TRP 23 HA -0.00 0.03 0.38 -0.75 4.62 4.27 1hpyA8 TRP 23 HB2 0.00 0.02 0.17 -0.04 3.23 3.38 1hpyA8 TRP 23 HB3 0.00 0.01 0.15 -0.04 3.23 3.36 1hpyA8 TRP 23 HD1 0.00 -0.00 0.02 -0.04 7.22 7.20 1hpyA8 TRP 23 HE1 0.00 -0.01 -0.01 -0.04 10.20 10.15 1hpyA8 TRP 23 HE3 0.01 0.02 -0.60 -0.04 7.59 6.98 1hpyA8 TRP 23 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.38 1hpyA8 TRP 23 HZ3 0.02 0.01 -0.06 -0.04 7.13 7.06 1hpyA8 TRP 23 HH2 0.01 0.02 -0.03 -0.04 7.19 7.14 1hpyA8 LEU 24 H 0.43 0.25 -0.13 -0.55 8.37 8.37 1hpyA8 LEU 24 HA 0.58 0.05 0.45 -0.75 4.35 4.68 1hpyA8 LEU 24 HB2 0.17 0.04 0.15 -0.04 1.64 1.96 1hpyA8 LEU 24 HB3 0.18 0.01 0.00 -0.04 1.64 1.80 1hpyA8 LEU 24 HG 0.07 0.01 -0.02 -0.04 1.64 1.66 1hpyA8 LEU 24 HD13 0.15 0.01 -0.03 -0.04 0.93 1.02 1hpyA8 LEU 24 HD23 0.11 -0.01 -0.10 -0.04 0.89 0.85 1hpyA8 ARG 25 H 0.12 0.92 0.08 -0.55 8.46 9.02 1hpyA8 ARG 25 HA 0.03 -0.01 0.35 -0.75 4.34 3.96 1hpyA8 ARG 25 HB2 0.04 -0.04 0.03 -0.04 1.90 1.89 1hpyA8 ARG 25 HB3 0.03 0.03 0.08 -0.04 1.80 1.90 1hpyA8 ARG 25 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.62 1hpyA8 ARG 25 HG3 0.01 -0.04 0.01 -0.04 1.67 1.61 1hpyA8 ARG 25 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.11 1hpyA8 ARG 25 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.10 1hpyA8 LYS 26 H -0.01 0.43 -0.46 -0.55 8.42 7.83 1hpyA8 LYS 26 HA -0.07 0.05 0.61 -0.75 4.32 4.16 1hpyA8 LYS 26 HB2 -0.15 0.16 0.17 -0.04 1.87 2.01 1hpyA8 LYS 26 HB3 -0.14 -0.07 0.01 -0.04 1.79 1.54 1hpyA8 LYS 26 HG2 -0.06 -0.06 0.02 -0.04 1.46 1.33 1hpyA8 LYS 26 HG3 -0.04 -0.04 -0.02 -0.04 1.46 1.33 1hpyA8 LYS 26 HD2 -0.07 0.04 -0.07 -0.04 1.69 1.55 1hpyA8 LYS 26 HD3 -0.06 -0.06 -0.02 -0.04 1.68 1.50 1hpyA8 LYS 26 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1hpyA8 LYS 26 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1hpyA8 LYS 27 H -0.15 0.44 -0.04 -0.55 8.42 8.11 1hpyA8 LYS 27 HA -0.26 -0.04 0.39 -0.75 4.32 3.67 1hpyA8 LYS 27 HB2 -0.57 0.20 0.21 -0.04 1.87 1.67 1hpyA8 LYS 27 HB3 0.05 0.01 0.08 -0.04 1.79 1.88 1hpyA8 LYS 27 HG2 -0.17 -0.06 -0.02 -0.04 1.46 1.18 1hpyA8 LYS 27 HG3 -0.07 0.03 -0.03 -0.04 1.46 1.34 1hpyA8 LYS 27 HD2 -0.31 -0.04 -0.01 -0.04 1.69 1.28 1hpyA8 LYS 27 HD3 -0.35 -0.01 0.02 -0.04 1.68 1.30 1hpyA8 LYS 27 HE2 -2.89 -0.01 -0.01 -0.04 2.99 0.04 1hpyA8 LYS 27 HE3 -0.95 -0.06 -0.01 -0.04 2.99 1.93 1hpyA8 LEU 28 H -0.05 0.53 -0.19 -0.55 8.37 8.12 1hpyA8 LEU 28 HA -0.31 0.08 0.38 -0.75 4.35 3.74 1hpyA8 LEU 28 HB2 -0.15 -0.05 0.03 -0.04 1.64 1.43 1hpyA8 LEU 28 HB3 0.03 -0.05 0.05 -0.04 1.64 1.63 1hpyA8 LEU 28 HG -0.08 0.11 -0.02 -0.04 1.64 1.62 1hpyA8 LEU 28 HD13 -0.08 -0.02 -0.19 -0.04 0.93 0.60 1hpyA8 LEU 28 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.82 1hpyA8 GLN 29 H -0.16 0.20 -0.50 -0.55 8.47 7.47 1hpyA8 GLN 29 HA -0.15 -0.03 0.40 -0.75 4.36 3.82 1hpyA8 GLN 29 HB2 -0.10 0.18 0.12 -0.04 2.15 2.31 1hpyA8 GLN 29 HB3 -0.08 -0.11 0.09 -0.04 2.02 1.88 1hpyA8 GLN 29 HG2 -0.07 -0.08 0.08 -0.04 2.40 2.28 1hpyA8 GLN 29 HG3 -0.09 0.21 0.22 -0.04 2.39 2.69 1hpyA8 GLN 29 HE21 -0.04 -0.07 0.02 -0.04 6.97 6.84 1hpyA8 GLN 29 HE22 -0.04 -0.02 0.03 -0.04 7.69 7.62 1hpyA8 ASP 30 H -0.15 0.28 -0.41 -0.55 8.40 7.57 1hpyA8 ASP 30 HA -0.03 0.12 0.81 -0.75 4.63 4.78 1hpyA8 ASP 30 HB2 -0.03 -0.17 0.16 -0.04 2.71 2.63 1hpyA8 ASP 30 HB3 -0.06 -0.02 -0.01 -0.04 2.70 2.57 1hpyA8 VAL 31 H 0.03 0.07 0.11 -0.55 8.24 7.90 1hpyA8 VAL 31 HA 0.07 -0.00 0.24 -0.75 4.13 3.68 1hpyA8 VAL 31 HB 0.03 -0.07 -0.01 -0.04 2.12 2.02 1hpyA8 VAL 31 HG13 0.12 0.05 -0.15 -0.04 0.97 0.96 1hpyA8 VAL 31 HG23 0.05 -0.03 0.07 -0.04 0.95 1.00 1hpyA8 HIS 32 H 0.17 0.10 -0.58 -0.55 8.41 7.56 1hpyA8 HIS 32 HA 0.02 0.09 0.87 -0.75 4.63 4.86 1hpyA8 HIS 32 HB2 0.02 0.09 -0.01 -0.04 3.26 3.32 1hpyA8 HIS 32 HB3 0.03 -0.11 0.00 -0.04 3.20 3.07 1hpyA8 HIS 32 HD2 0.02 0.10 -0.34 -0.04 6.97 6.71 1hpyA8 HIS 32 HE1 0.02 -0.11 0.02 -0.04 7.75 7.63 1hpyA8 ASN 33 H -0.00 0.20 0.00 -0.55 8.53 8.19 1hpyA8 ASN 33 HA 0.02 -0.01 0.36 -0.75 4.76 4.37 1hpyA8 ASN 33 HB2 0.07 -0.03 -0.20 -0.04 2.88 2.67 1hpyA8 ASN 33 HB3 0.12 0.10 0.31 -0.04 2.79 3.27 1hpyA8 ASN 33 HD21 0.03 -0.00 0.00 -0.04 7.03 7.01 1hpyA8 ASN 33 HD22 0.04 -0.02 -0.00 -0.04 7.74 7.71 1hpyA8 PHE 34 H 0.20 0.63 -0.17 -0.55 8.34 8.44 1hpyA8 PHE 34 HA 0.01 0.21 0.60 -0.75 4.62 4.69 1hpyA8 PHE 34 HB2 0.01 0.01 -0.01 -0.04 3.15 3.12 1hpyA8 PHE 34 HB3 0.01 0.01 0.05 -0.04 3.06 3.09 1hpyA8 PHE 34 HD2 0.00 -0.01 -0.03 -0.04 7.28 7.21 1hpyA8 PHE 34 HE2 0.00 -0.01 -0.00 -0.04 7.38 7.33 1hpyA8 PHE 34 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27