============================================================================= 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 5.869 11.420 -10.197 -99.200 -91.000 HIS 14 0.900 -0.063 3.232 -12.135 -99.200 -91.000 TRP 23 1.040 -5.851 -4.293 3.959 -99.200 -91.000 TRP6 23 1.020 -7.349 -3.422 5.601 -99.200 -91.000 HIS 32 0.900 -14.571 1.343 7.851 -99.200 -91.000 PHE 34 1.000 -14.207 0.003 15.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hpyA2 SER 1 HA -0.00 -0.08 0.24 -0.75 4.49 3.89 1hpyA2 SER 1 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.93 1hpyA2 SER 1 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.92 1hpyA2 VAL 2 H -0.00 0.13 0.15 -0.55 8.24 7.97 1hpyA2 VAL 2 HA -0.00 0.15 0.83 -0.75 4.13 4.35 1hpyA2 VAL 2 HB 0.00 -0.17 0.16 -0.04 2.12 2.07 1hpyA2 VAL 2 HG13 -0.00 0.04 -0.14 -0.04 0.97 0.82 1hpyA2 VAL 2 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 1hpyA2 SER 3 H 0.01 0.07 0.12 -0.55 8.46 8.11 1hpyA2 SER 3 HA 0.01 -0.07 0.45 -0.75 4.49 4.12 1hpyA2 SER 3 HB2 0.01 -0.00 -0.17 -0.04 3.95 3.74 1hpyA2 SER 3 HB3 0.01 0.19 0.28 -0.04 3.93 4.37 1hpyA2 GLU 4 H 0.02 0.10 0.12 -0.55 8.60 8.29 1hpyA2 GLU 4 HA 0.02 0.02 0.40 -0.75 4.29 3.98 1hpyA2 GLU 4 HB2 0.01 0.02 -0.11 -0.04 2.09 1.97 1hpyA2 GLU 4 HB3 0.01 0.26 0.35 -0.04 1.99 2.57 1hpyA2 GLU 4 HG2 0.01 0.07 0.00 -0.04 2.34 2.39 1hpyA2 GLU 4 HG3 0.02 -0.02 -0.08 -0.04 2.34 2.22 1hpyA2 ILE 5 H 0.01 0.43 -0.80 -0.55 8.25 7.34 1hpyA2 ILE 5 HA 0.02 0.13 0.38 -0.75 4.18 3.96 1hpyA2 ILE 5 HB 0.00 -0.06 -0.02 -0.04 1.89 1.77 1hpyA2 ILE 5 HG12 -0.00 0.06 -0.04 -0.04 1.49 1.47 1hpyA2 ILE 5 HG13 0.01 -0.05 -0.07 -0.04 1.21 1.06 1hpyA2 ILE 5 HG23 -0.02 0.02 -0.05 -0.04 0.93 0.85 1hpyA2 ILE 5 HD13 -0.00 0.09 -0.23 -0.04 0.88 0.70 1hpyA2 GLN 6 H 0.03 -0.02 -0.22 -0.55 8.47 7.71 1hpyA2 GLN 6 HA 0.09 0.18 0.41 -0.75 4.36 4.28 1hpyA2 GLN 6 HB2 0.03 0.00 0.11 -0.04 2.15 2.25 1hpyA2 GLN 6 HB3 0.03 -0.06 0.06 -0.04 2.02 2.01 1hpyA2 GLN 6 HG2 0.03 0.05 0.01 -0.04 2.40 2.45 1hpyA2 GLN 6 HG3 0.05 0.01 -0.06 -0.04 2.39 2.35 1hpyA2 GLN 6 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1hpyA2 GLN 6 HE22 0.03 0.06 0.00 -0.04 7.69 7.74 1hpyA2 LEU 7 H 0.04 -0.06 -0.27 -0.55 8.37 7.53 1hpyA2 LEU 7 HA 0.04 0.08 0.44 -0.75 4.35 4.15 1hpyA2 LEU 7 HB2 0.03 -0.06 0.14 -0.04 1.64 1.71 1hpyA2 LEU 7 HB3 0.03 0.11 0.16 -0.04 1.64 1.90 1hpyA2 LEU 7 HG 0.04 -0.03 0.07 -0.04 1.64 1.68 1hpyA2 LEU 7 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1hpyA2 LEU 7 HD23 0.03 0.01 -0.18 -0.04 0.89 0.71 1hpyA2 MET 8 H 0.04 0.67 -0.08 -0.55 8.47 8.55 1hpyA2 MET 8 HA 0.04 -0.00 0.38 -0.75 4.52 4.17 1hpyA2 MET 8 HB2 0.04 0.06 0.16 -0.04 2.15 2.37 1hpyA2 MET 8 HB3 0.04 0.00 0.02 -0.04 2.03 2.05 1hpyA2 MET 8 HG2 0.03 -0.03 0.08 -0.04 2.63 2.67 1hpyA2 MET 8 HG3 0.02 -0.01 -0.02 -0.04 2.56 2.51 1hpyA2 MET 8 HE3 0.02 0.01 -0.01 -0.04 2.10 2.07 1hpyA2 HIS 9 H 0.12 0.32 -0.47 -0.55 8.41 7.84 1hpyA2 HIS 9 HA -0.01 0.06 0.47 -0.75 4.63 4.40 1hpyA2 HIS 9 HB2 -0.01 0.06 0.11 -0.04 3.26 3.38 1hpyA2 HIS 9 HB3 -0.01 0.03 0.20 -0.04 3.20 3.38 1hpyA2 HIS 9 HD2 -0.02 -0.03 -0.04 -0.04 6.97 6.84 1hpyA2 HIS 9 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.69 1hpyA2 ASN 10 H 0.03 0.59 0.01 -0.55 8.53 8.61 1hpyA2 ASN 10 HA -0.25 0.05 0.47 -0.75 4.76 4.28 1hpyA2 ASN 10 HB2 0.02 0.04 0.27 -0.04 2.88 3.16 1hpyA2 ASN 10 HB3 0.01 -0.02 0.03 -0.04 2.79 2.77 1hpyA2 ASN 10 HD21 0.05 0.33 0.06 -0.04 7.03 7.43 1hpyA2 ASN 10 HD22 0.04 -0.05 0.01 -0.04 7.74 7.70 1hpyA2 LEU 11 H 0.03 0.72 0.11 -0.55 8.37 8.68 1hpyA2 LEU 11 HA 0.26 0.01 0.47 -0.75 4.35 4.33 1hpyA2 LEU 11 HB2 0.07 -0.01 0.12 -0.04 1.64 1.78 1hpyA2 LEU 11 HB3 0.05 0.04 0.06 -0.04 1.64 1.74 1hpyA2 LEU 11 HG 0.07 -0.03 -0.04 -0.04 1.64 1.59 1hpyA2 LEU 11 HD13 0.07 -0.01 0.05 -0.04 0.93 0.99 1hpyA2 LEU 11 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 1hpyA2 GLY 12 H 0.00 0.35 -0.30 -0.55 8.43 7.94 1hpyA2 GLY 12 HA2 0.01 -0.08 0.33 -0.51 4.01 3.76 1hpyA2 GLY 12 HA3 0.01 0.16 0.33 -0.51 4.01 3.99 1hpyA2 LYS 13 H -0.15 0.30 -0.51 -0.55 8.42 7.50 1hpyA2 LYS 13 HA -0.09 -0.01 0.51 -0.75 4.32 3.97 1hpyA2 LYS 13 HB2 -0.34 0.24 0.26 -0.04 1.87 1.99 1hpyA2 LYS 13 HB3 -0.29 -0.06 0.02 -0.04 1.79 1.42 1hpyA2 LYS 13 HG2 -0.17 -0.07 0.06 -0.04 1.46 1.24 1hpyA2 LYS 13 HG3 -0.12 -0.03 0.09 -0.04 1.46 1.36 1hpyA2 LYS 13 HD2 -0.19 -0.07 0.02 -0.04 1.69 1.41 1hpyA2 LYS 13 HD3 -0.64 0.24 0.07 -0.04 1.68 1.31 1hpyA2 LYS 13 HE2 -0.24 -0.04 0.01 -0.04 2.99 2.69 1hpyA2 LYS 13 HE3 -0.34 -0.06 -0.02 -0.04 2.99 2.54 1hpyA2 HIS 14 H -0.14 0.32 -0.12 -0.55 8.41 7.93 1hpyA2 HIS 14 HA -0.02 -0.06 0.46 -0.75 4.63 4.26 1hpyA2 HIS 14 HB2 -0.02 0.17 0.33 -0.04 3.26 3.70 1hpyA2 HIS 14 HB3 -0.01 -0.08 0.07 -0.04 3.20 3.14 1hpyA2 HIS 14 HD2 -0.02 -0.09 -0.12 -0.04 6.97 6.69 1hpyA2 HIS 14 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 1hpyA2 LEU 15 H 0.10 0.44 0.05 -0.55 8.37 8.42 1hpyA2 LEU 15 HA 0.05 -0.03 0.50 -0.75 4.35 4.11 1hpyA2 LEU 15 HB2 0.03 -0.09 0.14 -0.04 1.64 1.67 1hpyA2 LEU 15 HB3 0.04 -0.01 0.09 -0.04 1.64 1.72 1hpyA2 LEU 15 HG 0.04 0.18 -0.01 -0.04 1.64 1.81 1hpyA2 LEU 15 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1hpyA2 LEU 15 HD23 0.05 -0.04 -0.05 -0.04 0.89 0.80 1hpyA2 ASN 16 H 0.02 0.09 0.07 -0.55 8.53 8.16 1hpyA2 ASN 16 HA 0.01 -0.01 0.39 -0.75 4.76 4.40 1hpyA2 ASN 16 HB2 0.01 -0.03 -0.23 -0.04 2.88 2.58 1hpyA2 ASN 16 HB3 0.00 0.19 0.26 -0.04 2.79 3.21 1hpyA2 ASN 16 HD21 0.01 -0.04 0.02 -0.04 7.03 6.98 1hpyA2 ASN 16 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 1hpyA2 SER 17 H 0.01 0.93 -0.15 -0.55 8.46 8.70 1hpyA2 SER 17 HA 0.01 0.09 0.68 -0.75 4.49 4.52 1hpyA2 SER 17 HB2 -0.01 0.35 0.33 -0.04 3.95 4.59 1hpyA2 SER 17 HB3 0.00 -0.07 0.12 -0.04 3.93 3.94 1hpyA2 MET 18 H 0.03 0.50 0.20 -0.55 8.47 8.66 1hpyA2 MET 18 HA 0.05 -0.03 0.43 -0.75 4.52 4.21 1hpyA2 MET 18 HB2 0.07 0.29 0.23 -0.04 2.15 2.71 1hpyA2 MET 18 HB3 0.06 -0.05 0.06 -0.04 2.03 2.06 1hpyA2 MET 18 HG2 0.04 -0.05 0.06 -0.04 2.63 2.64 1hpyA2 MET 18 HG3 0.03 0.06 0.13 -0.04 2.56 2.75 1hpyA2 MET 18 HE3 0.13 0.03 0.06 -0.04 2.10 2.28 1hpyA2 GLU 19 H 0.04 0.27 -0.36 -0.55 8.60 8.01 1hpyA2 GLU 19 HA 0.05 0.07 0.34 -0.75 4.29 3.99 1hpyA2 GLU 19 HB2 0.04 0.03 0.12 -0.04 2.09 2.24 1hpyA2 GLU 19 HB3 0.03 -0.13 -0.00 -0.04 1.99 1.85 1hpyA2 GLU 19 HG2 0.05 0.05 -0.03 -0.04 2.34 2.37 1hpyA2 GLU 19 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 1hpyA2 ARG 20 H 0.04 0.28 -0.63 -0.55 8.46 7.60 1hpyA2 ARG 20 HA 0.05 0.05 0.55 -0.75 4.34 4.24 1hpyA2 ARG 20 HB2 0.00 0.17 0.15 -0.04 1.90 2.18 1hpyA2 ARG 20 HB3 0.02 0.11 0.15 -0.04 1.80 2.04 1hpyA2 ARG 20 HG2 -0.04 0.01 0.02 -0.04 1.67 1.62 1hpyA2 ARG 20 HG3 -0.04 -0.10 0.02 -0.04 1.67 1.51 1hpyA2 ARG 20 HD2 -0.04 0.05 0.06 -0.04 3.22 3.24 1hpyA2 ARG 20 HD3 -0.11 -0.02 0.04 -0.04 3.22 3.08 1hpyA2 VAL 21 H 0.06 0.54 0.07 -0.55 8.24 8.35 1hpyA2 VAL 21 HA 0.11 -0.03 0.45 -0.75 4.13 3.91 1hpyA2 VAL 21 HB 0.06 -0.04 0.08 -0.04 2.12 2.19 1hpyA2 VAL 21 HG13 0.04 -0.00 -0.09 -0.04 0.97 0.88 1hpyA2 VAL 21 HG23 0.05 0.06 -0.01 -0.04 0.95 1.02 1hpyA2 GLU 22 H 0.09 0.67 -0.26 -0.55 8.60 8.56 1hpyA2 GLU 22 HA 0.06 -0.00 0.34 -0.75 4.29 3.93 1hpyA2 GLU 22 HB2 0.04 -0.04 0.06 -0.04 2.09 2.11 1hpyA2 GLU 22 HB3 0.06 0.05 0.08 -0.04 1.99 2.13 1hpyA2 GLU 22 HG2 0.07 -0.04 0.05 -0.04 2.34 2.39 1hpyA2 GLU 22 HG3 0.13 0.04 -0.04 -0.04 2.34 2.43 1hpyA2 TRP 23 H 0.27 0.35 -0.53 -0.55 7.97 7.52 1hpyA2 TRP 23 HA 0.01 0.05 0.46 -0.75 4.62 4.39 1hpyA2 TRP 23 HB2 0.01 0.04 0.14 -0.04 3.23 3.37 1hpyA2 TRP 23 HB3 0.01 0.10 0.21 -0.04 3.23 3.50 1hpyA2 TRP 23 HD1 0.01 0.01 0.03 -0.04 7.22 7.22 1hpyA2 TRP 23 HE1 0.01 -0.00 -0.00 -0.04 10.20 10.16 1hpyA2 TRP 23 HE3 0.01 0.03 -0.56 -0.04 7.59 7.04 1hpyA2 TRP 23 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.40 1hpyA2 TRP 23 HZ3 -0.01 -0.07 -0.04 -0.04 7.13 6.97 1hpyA2 TRP 23 HH2 -0.00 0.03 -0.06 -0.04 7.19 7.11 1hpyA2 LEU 24 H 0.46 0.31 0.05 -0.55 8.37 8.64 1hpyA2 LEU 24 HA 0.63 0.01 0.45 -0.75 4.35 4.69 1hpyA2 LEU 24 HB2 0.19 -0.00 0.20 -0.04 1.64 1.99 1hpyA2 LEU 24 HB3 0.21 0.01 0.03 -0.04 1.64 1.84 1hpyA2 LEU 24 HG 0.08 0.01 0.03 -0.04 1.64 1.72 1hpyA2 LEU 24 HD13 0.15 -0.00 0.02 -0.04 0.93 1.05 1hpyA2 LEU 24 HD23 0.12 0.01 0.04 -0.04 0.89 1.02 1hpyA2 ARG 25 H 0.14 0.65 0.10 -0.55 8.46 8.81 1hpyA2 ARG 25 HA 0.07 0.02 0.36 -0.75 4.34 4.04 1hpyA2 ARG 25 HB2 0.06 -0.05 0.07 -0.04 1.90 1.94 1hpyA2 ARG 25 HB3 0.05 0.05 0.01 -0.04 1.80 1.87 1hpyA2 ARG 25 HG2 0.03 -0.00 0.02 -0.04 1.67 1.68 1hpyA2 ARG 25 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.61 1hpyA2 ARG 25 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 1hpyA2 ARG 25 HD3 0.02 0.01 -0.13 -0.04 3.22 3.08 1hpyA2 LYS 26 H 0.03 0.31 -0.45 -0.55 8.42 7.75 1hpyA2 LYS 26 HA -0.04 0.01 0.44 -0.75 4.32 3.98 1hpyA2 LYS 26 HB2 -0.04 0.03 0.19 -0.04 1.87 2.01 1hpyA2 LYS 26 HB3 -0.14 0.10 0.25 -0.04 1.79 1.96 1hpyA2 LYS 26 HG2 -0.15 -0.03 -0.18 -0.04 1.46 1.06 1hpyA2 LYS 26 HG3 -0.07 -0.05 0.04 -0.04 1.46 1.34 1hpyA2 LYS 26 HD2 -0.09 -0.05 -0.01 -0.04 1.69 1.50 1hpyA2 LYS 26 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 1hpyA2 LYS 26 HE2 -0.27 0.03 0.02 -0.04 2.99 2.73 1hpyA2 LYS 26 HE3 -0.14 -0.06 -0.01 -0.04 2.99 2.74 1hpyA2 LYS 27 H -0.17 0.66 -0.07 -0.55 8.42 8.28 1hpyA2 LYS 27 HA -0.22 -0.05 0.37 -0.75 4.32 3.66 1hpyA2 LYS 27 HB2 -0.21 0.12 0.22 -0.04 1.87 1.96 1hpyA2 LYS 27 HB3 -0.17 -0.19 0.02 -0.04 1.79 1.41 1hpyA2 LYS 27 HG2 -0.94 0.03 0.10 -0.04 1.46 0.61 1hpyA2 LYS 27 HG3 -2.65 -0.05 -0.01 -0.04 1.46 -1.29 1hpyA2 LYS 27 HD2 -0.55 0.01 -0.02 -0.04 1.69 1.09 1hpyA2 LYS 27 HD3 -0.31 -0.09 0.07 -0.04 1.68 1.31 1hpyA2 LYS 27 HE2 -0.66 0.02 0.00 -0.04 2.99 2.32 1hpyA2 LYS 27 HE3 -0.29 -0.01 0.01 -0.04 2.99 2.65 1hpyA2 LEU 28 H 0.04 0.47 -0.47 -0.55 8.37 7.86 1hpyA2 LEU 28 HA 0.09 0.00 0.24 -0.75 4.35 3.93 1hpyA2 LEU 28 HB2 0.11 -0.01 0.07 -0.04 1.64 1.76 1hpyA2 LEU 28 HB3 0.03 0.17 0.10 -0.04 1.64 1.90 1hpyA2 LEU 28 HG -0.03 0.06 -0.06 -0.04 1.64 1.58 1hpyA2 LEU 28 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1hpyA2 LEU 28 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.82 1hpyA2 GLN 29 H -0.02 0.31 -0.31 -0.55 8.47 7.90 1hpyA2 GLN 29 HA -0.03 -0.04 0.40 -0.75 4.36 3.94 1hpyA2 GLN 29 HB2 -0.04 0.08 0.12 -0.04 2.15 2.27 1hpyA2 GLN 29 HB3 -0.03 -0.11 0.09 -0.04 2.02 1.93 1hpyA2 GLN 29 HG2 -0.02 0.23 0.26 -0.04 2.40 2.83 1hpyA2 GLN 29 HG3 -0.02 -0.12 0.07 -0.04 2.39 2.27 1hpyA2 GLN 29 HE21 0.00 0.22 0.03 -0.04 6.97 7.19 1hpyA2 GLN 29 HE22 -0.00 -0.09 -0.05 -0.04 7.69 7.51 1hpyA2 ASP 30 H -0.05 0.16 -0.48 -0.55 8.40 7.49 1hpyA2 ASP 30 HA -0.04 0.06 0.56 -0.75 4.63 4.45 1hpyA2 ASP 30 HB2 -0.07 0.00 0.19 -0.04 2.71 2.79 1hpyA2 ASP 30 HB3 -0.06 -0.08 0.17 -0.04 2.70 2.69 1hpyA2 VAL 31 H -0.03 -0.02 0.14 -0.55 8.24 7.78 1hpyA2 VAL 31 HA -0.02 0.10 0.55 -0.75 4.13 4.00 1hpyA2 VAL 31 HB 0.03 0.08 -0.05 -0.04 2.12 2.14 1hpyA2 VAL 31 HG13 -0.03 -0.02 0.03 -0.04 0.97 0.91 1hpyA2 VAL 31 HG23 -0.01 -0.05 0.13 -0.04 0.95 0.98 1hpyA2 HIS 32 H 0.05 -0.10 0.03 -0.55 8.41 7.85 1hpyA2 HIS 32 HA -0.01 -0.09 0.03 -0.75 4.63 3.81 1hpyA2 HIS 32 HB2 0.07 -0.13 -0.14 -0.04 3.26 3.01 1hpyA2 HIS 32 HB3 0.01 0.31 -0.34 -0.04 3.20 3.14 1hpyA2 HIS 32 HD2 -0.01 0.01 -0.46 -0.04 6.97 6.46 1hpyA2 HIS 32 HE1 0.06 0.01 0.00 -0.04 7.75 7.79 1hpyA2 ASN 33 H -0.13 0.10 0.03 -0.55 8.53 7.98 1hpyA2 ASN 33 HA 0.14 0.03 0.35 -0.75 4.76 4.53 1hpyA2 ASN 33 HB2 -0.26 -0.04 0.15 -0.04 2.88 2.69 1hpyA2 ASN 33 HB3 -0.00 0.03 0.01 -0.04 2.79 2.78 1hpyA2 ASN 33 HD21 -0.01 0.02 0.01 -0.04 7.03 7.02 1hpyA2 ASN 33 HD22 -0.19 -0.02 0.00 -0.04 7.74 7.50 1hpyA2 PHE 34 H -0.59 0.14 -0.10 -0.55 8.34 7.23 1hpyA2 PHE 34 HA 0.04 0.19 0.23 -0.75 4.62 4.34 1hpyA2 PHE 34 HB2 -0.03 0.06 -0.40 -0.04 3.15 2.74 1hpyA2 PHE 34 HB3 -0.01 -0.04 -0.03 -0.04 3.06 2.94 1hpyA2 PHE 34 HD2 0.03 0.04 0.04 -0.04 7.28 7.34 1hpyA2 PHE 34 HE2 0.02 -0.02 0.01 -0.04 7.38 7.36 1hpyA2 PHE 34 HZ 0.02 -0.02 0.01 -0.04 7.32 7.28