============================================================================= 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 7.568 -5.949 1.497 -99.200 -91.000 HIS 14 0.900 0.801 2.583 2.729 -99.200 -91.000 TRP 23 1.040 -5.573 -4.377 3.641 -99.200 -91.000 TRP6 23 1.020 -7.012 -3.589 5.374 -99.200 -91.000 HIS 32 0.900 -19.597 0.534 -0.655 -99.200 -91.000 PHE 34 1.000 -26.624 -5.029 -1.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hpyA3 SER 1 HA 0.01 -0.07 0.22 -0.75 4.49 3.89 1hpyA3 SER 1 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 1hpyA3 SER 1 HB3 0.01 -0.03 -0.00 -0.04 3.93 3.86 1hpyA3 VAL 2 H 0.01 0.21 0.13 -0.55 8.24 8.04 1hpyA3 VAL 2 HA 0.02 0.13 0.80 -0.75 4.13 4.32 1hpyA3 VAL 2 HB 0.03 -0.26 -0.01 -0.04 2.12 1.83 1hpyA3 VAL 2 HG13 0.02 0.05 -0.16 -0.04 0.97 0.84 1hpyA3 VAL 2 HG23 0.02 0.03 -0.02 -0.04 0.95 0.93 1hpyA3 SER 3 H 0.02 0.06 0.15 -0.55 8.46 8.14 1hpyA3 SER 3 HA 0.02 0.30 0.95 -0.75 4.49 5.00 1hpyA3 SER 3 HB2 0.01 0.08 0.03 -0.04 3.95 4.03 1hpyA3 SER 3 HB3 0.01 0.12 -0.04 -0.04 3.93 3.98 1hpyA3 GLU 4 H 0.02 0.18 0.20 -0.55 8.60 8.46 1hpyA3 GLU 4 HA 0.03 0.15 0.45 -0.75 4.29 4.16 1hpyA3 GLU 4 HB2 0.02 -0.02 0.18 -0.04 2.09 2.22 1hpyA3 GLU 4 HB3 0.02 0.08 0.06 -0.04 1.99 2.10 1hpyA3 GLU 4 HG2 0.01 0.07 0.06 -0.04 2.34 2.44 1hpyA3 GLU 4 HG3 0.02 0.05 0.07 -0.04 2.34 2.44 1hpyA3 ILE 5 H 0.03 -0.06 -0.23 -0.55 8.25 7.44 1hpyA3 ILE 5 HA 0.04 0.17 0.50 -0.75 4.18 4.14 1hpyA3 ILE 5 HB 0.04 -0.04 0.02 -0.04 1.89 1.86 1hpyA3 ILE 5 HG12 0.02 -0.13 0.06 -0.04 1.49 1.40 1hpyA3 ILE 5 HG13 0.02 0.11 0.02 -0.04 1.21 1.32 1hpyA3 ILE 5 HG23 0.06 0.03 -0.07 -0.04 0.93 0.91 1hpyA3 ILE 5 HD13 0.02 0.03 -0.05 -0.04 0.88 0.83 1hpyA3 GLN 6 H 0.04 0.00 -0.42 -0.55 8.47 7.54 1hpyA3 GLN 6 HA 0.04 -0.03 0.36 -0.75 4.36 3.98 1hpyA3 GLN 6 HB2 0.03 -0.00 -0.04 -0.04 2.15 2.09 1hpyA3 GLN 6 HB3 0.03 0.15 0.00 -0.04 2.02 2.17 1hpyA3 GLN 6 HG2 0.02 0.06 0.03 -0.04 2.40 2.46 1hpyA3 GLN 6 HG3 0.03 0.03 0.02 -0.04 2.39 2.42 1hpyA3 GLN 6 HE21 0.01 0.06 0.01 -0.04 6.97 7.01 1hpyA3 GLN 6 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1hpyA3 LEU 7 H 0.05 0.21 -0.47 -0.55 8.37 7.61 1hpyA3 LEU 7 HA 0.06 0.11 0.47 -0.75 4.35 4.23 1hpyA3 LEU 7 HB2 0.04 -0.03 0.14 -0.04 1.64 1.75 1hpyA3 LEU 7 HB3 0.05 0.02 -0.02 -0.04 1.64 1.64 1hpyA3 LEU 7 HG 0.04 0.05 -0.02 -0.04 1.64 1.67 1hpyA3 LEU 7 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 1hpyA3 LEU 7 HD23 0.06 0.00 -0.03 -0.04 0.89 0.88 1hpyA3 MET 8 H 0.05 0.42 -0.03 -0.55 8.47 8.37 1hpyA3 MET 8 HA 0.04 0.00 0.33 -0.75 4.52 4.14 1hpyA3 MET 8 HB2 0.05 -0.01 0.25 -0.04 2.15 2.40 1hpyA3 MET 8 HB3 0.03 -0.03 0.02 -0.04 2.03 2.00 1hpyA3 MET 8 HG2 0.02 -0.02 0.08 -0.04 2.63 2.68 1hpyA3 MET 8 HG3 0.03 0.08 0.15 -0.04 2.56 2.77 1hpyA3 MET 8 HE3 0.02 -0.03 -0.15 -0.04 2.10 1.89 1hpyA3 HIS 9 H 0.14 0.42 -0.45 -0.55 8.41 7.97 1hpyA3 HIS 9 HA 0.01 0.11 0.66 -0.75 4.63 4.65 1hpyA3 HIS 9 HB2 0.01 0.02 0.06 -0.04 3.26 3.31 1hpyA3 HIS 9 HB3 0.02 -0.10 0.16 -0.04 3.20 3.23 1hpyA3 HIS 9 HD2 0.01 0.01 -0.10 -0.04 6.97 6.84 1hpyA3 HIS 9 HE1 0.01 0.04 -0.04 -0.04 7.75 7.72 1hpyA3 ASN 10 H 0.02 0.07 0.05 -0.55 8.53 8.13 1hpyA3 ASN 10 HA -0.03 0.00 0.45 -0.75 4.76 4.43 1hpyA3 ASN 10 HB2 0.05 0.17 0.02 -0.04 2.88 3.07 1hpyA3 ASN 10 HB3 0.03 0.18 0.15 -0.04 2.79 3.11 1hpyA3 ASN 10 HD21 0.10 0.04 0.04 -0.04 7.03 7.17 1hpyA3 ASN 10 HD22 0.14 -0.05 0.03 -0.04 7.74 7.82 1hpyA3 LEU 11 H 0.10 0.67 -0.45 -0.55 8.37 8.15 1hpyA3 LEU 11 HA 0.03 0.10 0.27 -0.75 4.35 4.00 1hpyA3 LEU 11 HB2 0.09 0.10 0.08 -0.04 1.64 1.86 1hpyA3 LEU 11 HB3 0.22 -0.03 -0.03 -0.04 1.64 1.75 1hpyA3 LEU 11 HG 0.06 -0.05 -0.16 -0.04 1.64 1.44 1hpyA3 LEU 11 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 1hpyA3 LEU 11 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 1hpyA3 GLY 12 H -0.88 0.06 -0.54 -0.55 8.43 6.52 1hpyA3 GLY 12 HA2 -0.14 0.05 0.27 -0.51 4.01 3.68 1hpyA3 GLY 12 HA3 -0.52 0.02 0.19 -0.51 4.01 3.19 1hpyA3 LYS 13 H -0.15 0.47 -0.64 -0.55 8.42 7.55 1hpyA3 LYS 13 HA -0.03 -0.03 0.50 -0.75 4.32 4.01 1hpyA3 LYS 13 HB2 -0.04 0.19 0.15 -0.04 1.87 2.13 1hpyA3 LYS 13 HB3 -0.01 0.16 0.01 -0.04 1.79 1.91 1hpyA3 LYS 13 HG2 -0.08 -0.14 -0.02 -0.04 1.46 1.18 1hpyA3 LYS 13 HG3 0.00 0.04 0.07 -0.04 1.46 1.53 1hpyA3 LYS 13 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.54 1hpyA3 LYS 13 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.55 1hpyA3 LYS 13 HE2 0.01 -0.02 0.03 -0.04 2.99 2.96 1hpyA3 LYS 13 HE3 0.03 0.04 0.06 -0.04 2.99 3.09 1hpyA3 HIS 14 H 0.04 0.36 -0.39 -0.55 8.41 7.87 1hpyA3 HIS 14 HA -0.03 -0.15 0.37 -0.75 4.63 4.07 1hpyA3 HIS 14 HB2 -0.07 0.12 -0.46 -0.04 3.26 2.81 1hpyA3 HIS 14 HB3 -0.04 0.07 0.03 -0.04 3.20 3.22 1hpyA3 HIS 14 HD2 -0.09 0.02 0.01 -0.04 6.97 6.87 1hpyA3 HIS 14 HE1 -0.04 -0.01 0.04 -0.04 7.75 7.70 1hpyA3 LEU 15 H 0.05 0.06 0.18 -0.55 8.37 8.12 1hpyA3 LEU 15 HA 0.01 0.24 0.68 -0.75 4.35 4.52 1hpyA3 LEU 15 HB2 0.02 -0.13 0.26 -0.04 1.64 1.74 1hpyA3 LEU 15 HB3 0.01 0.06 0.09 -0.04 1.64 1.76 1hpyA3 LEU 15 HG 0.02 0.03 0.05 -0.04 1.64 1.69 1hpyA3 LEU 15 HD13 0.02 0.00 -0.15 -0.04 0.93 0.77 1hpyA3 LEU 15 HD23 0.01 -0.02 0.16 -0.04 0.89 1.00 1hpyA3 ASN 16 H 0.03 0.04 0.15 -0.55 8.53 8.20 1hpyA3 ASN 16 HA 0.02 0.25 0.58 -0.75 4.76 4.85 1hpyA3 ASN 16 HB2 0.02 -0.08 0.13 -0.04 2.88 2.91 1hpyA3 ASN 16 HB3 0.02 0.02 0.13 -0.04 2.79 2.92 1hpyA3 ASN 16 HD21 0.01 0.02 0.08 -0.04 7.03 7.09 1hpyA3 ASN 16 HD22 0.01 0.04 0.02 -0.04 7.74 7.77 1hpyA3 SER 17 H 0.09 -0.03 -0.56 -0.55 8.46 7.41 1hpyA3 SER 17 HA 0.20 0.06 0.24 -0.75 4.49 4.24 1hpyA3 SER 17 HB2 0.08 0.09 -0.25 -0.04 3.95 3.83 1hpyA3 SER 17 HB3 0.05 0.17 0.28 -0.04 3.93 4.39 1hpyA3 MET 18 H 0.03 0.23 -0.66 -0.55 8.47 7.52 1hpyA3 MET 18 HA 0.02 0.12 0.43 -0.75 4.52 4.33 1hpyA3 MET 18 HB2 0.02 -0.03 0.02 -0.04 2.15 2.12 1hpyA3 MET 18 HB3 0.01 0.05 0.01 -0.04 2.03 2.06 1hpyA3 MET 18 HG2 0.02 0.03 -0.02 -0.04 2.63 2.62 1hpyA3 MET 18 HG3 0.01 0.04 0.01 -0.04 2.56 2.59 1hpyA3 MET 18 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 1hpyA3 GLU 19 H 0.02 -0.09 -0.40 -0.55 8.60 7.59 1hpyA3 GLU 19 HA 0.01 0.17 0.50 -0.75 4.29 4.22 1hpyA3 GLU 19 HB2 0.00 -0.13 -0.17 -0.04 2.09 1.75 1hpyA3 GLU 19 HB3 -0.00 0.10 0.08 -0.04 1.99 2.13 1hpyA3 GLU 19 HG2 0.00 0.13 0.05 -0.04 2.34 2.48 1hpyA3 GLU 19 HG3 0.01 0.01 -0.06 -0.04 2.34 2.27 1hpyA3 ARG 20 H -0.03 -0.11 -0.47 -0.55 8.46 7.30 1hpyA3 ARG 20 HA -0.16 0.25 0.58 -0.75 4.34 4.26 1hpyA3 ARG 20 HB2 -0.59 0.03 0.24 -0.04 1.90 1.53 1hpyA3 ARG 20 HB3 -0.22 0.02 0.23 -0.04 1.80 1.78 1hpyA3 ARG 20 HG2 -0.91 -0.01 0.02 -0.04 1.67 0.73 1hpyA3 ARG 20 HG3 -0.32 -0.08 -0.28 -0.04 1.67 0.95 1hpyA3 ARG 20 HD2 -0.80 0.18 0.12 -0.04 3.22 2.68 1hpyA3 ARG 20 HD3 -0.68 -0.03 0.02 -0.04 3.22 2.49 1hpyA3 VAL 21 H -0.04 0.49 0.07 -0.55 8.24 8.21 1hpyA3 VAL 21 HA 0.03 0.02 0.35 -0.75 4.13 3.77 1hpyA3 VAL 21 HB 0.02 0.06 0.11 -0.04 2.12 2.27 1hpyA3 VAL 21 HG13 0.02 -0.03 0.03 -0.04 0.97 0.95 1hpyA3 VAL 21 HG23 0.03 0.00 -0.13 -0.04 0.95 0.81 1hpyA3 GLU 22 H 0.04 0.25 -0.46 -0.55 8.60 7.88 1hpyA3 GLU 22 HA 0.03 0.00 0.35 -0.75 4.29 3.91 1hpyA3 GLU 22 HB2 0.02 0.00 -0.01 -0.04 2.09 2.05 1hpyA3 GLU 22 HB3 0.02 0.01 0.08 -0.04 1.99 2.05 1hpyA3 GLU 22 HG2 0.02 0.04 0.06 -0.04 2.34 2.42 1hpyA3 GLU 22 HG3 0.06 -0.08 -0.24 -0.04 2.34 2.03 1hpyA3 TRP 23 H 0.20 0.47 -0.20 -0.55 7.97 7.89 1hpyA3 TRP 23 HA -0.04 0.01 0.39 -0.75 4.62 4.22 1hpyA3 TRP 23 HB2 -0.06 0.05 0.21 -0.04 3.23 3.39 1hpyA3 TRP 23 HB3 -0.07 0.04 0.18 -0.04 3.23 3.34 1hpyA3 TRP 23 HD1 -0.04 0.01 0.06 -0.04 7.22 7.21 1hpyA3 TRP 23 HE1 -0.02 -0.00 0.00 -0.04 10.20 10.14 1hpyA3 TRP 23 HE3 -0.03 0.02 -0.51 -0.04 7.59 7.03 1hpyA3 TRP 23 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 1hpyA3 TRP 23 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.03 1hpyA3 TRP 23 HH2 -0.01 0.00 -0.02 -0.04 7.19 7.13 1hpyA3 LEU 24 H 0.39 0.29 -0.13 -0.55 8.37 8.37 1hpyA3 LEU 24 HA 0.51 0.02 0.46 -0.75 4.35 4.59 1hpyA3 LEU 24 HB2 0.14 0.10 0.17 -0.04 1.64 2.01 1hpyA3 LEU 24 HB3 0.16 -0.02 0.02 -0.04 1.64 1.77 1hpyA3 LEU 24 HG 0.05 -0.01 -0.00 -0.04 1.64 1.64 1hpyA3 LEU 24 HD13 0.19 0.00 -0.01 -0.04 0.93 1.08 1hpyA3 LEU 24 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.81 1hpyA3 ARG 25 H 0.09 0.93 0.05 -0.55 8.46 8.97 1hpyA3 ARG 25 HA 0.02 -0.02 0.34 -0.75 4.34 3.93 1hpyA3 ARG 25 HB2 0.02 0.04 0.17 -0.04 1.90 2.09 1hpyA3 ARG 25 HB3 -0.01 -0.01 -0.04 -0.04 1.80 1.70 1hpyA3 ARG 25 HG2 0.03 -0.01 0.00 -0.04 1.67 1.65 1hpyA3 ARG 25 HG3 0.04 0.01 -0.11 -0.04 1.67 1.56 1hpyA3 ARG 25 HD2 0.01 -0.03 -0.10 -0.04 3.22 3.06 1hpyA3 ARG 25 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1hpyA3 LYS 26 H -0.06 0.59 -0.28 -0.55 8.42 8.12 1hpyA3 LYS 26 HA -0.12 0.01 0.45 -0.75 4.32 3.91 1hpyA3 LYS 26 HB2 -0.26 0.15 0.16 -0.04 1.87 1.88 1hpyA3 LYS 26 HB3 -0.18 -0.05 0.02 -0.04 1.79 1.54 1hpyA3 LYS 26 HG2 -0.10 -0.06 0.02 -0.04 1.46 1.28 1hpyA3 LYS 26 HG3 -0.08 0.01 0.05 -0.04 1.46 1.40 1hpyA3 LYS 26 HD2 -0.17 0.06 -0.02 -0.04 1.69 1.52 1hpyA3 LYS 26 HD3 -0.14 -0.06 -0.01 -0.04 1.68 1.43 1hpyA3 LYS 26 HE2 -0.05 -0.04 -0.04 -0.04 2.99 2.82 1hpyA3 LYS 26 HE3 -0.04 -0.00 -0.08 -0.04 2.99 2.83 1hpyA3 LYS 27 H -0.19 0.41 -0.07 -0.55 8.42 8.02 1hpyA3 LYS 27 HA -0.19 -0.00 0.41 -0.75 4.32 3.78 1hpyA3 LYS 27 HB2 -0.07 0.07 0.29 -0.04 1.87 2.12 1hpyA3 LYS 27 HB3 0.02 -0.03 0.02 -0.04 1.79 1.77 1hpyA3 LYS 27 HG2 -0.24 -0.04 0.03 -0.04 1.46 1.17 1hpyA3 LYS 27 HG3 -0.26 -0.03 0.07 -0.04 1.46 1.20 1hpyA3 LYS 27 HD2 -0.88 0.24 0.15 -0.04 1.69 1.16 1hpyA3 LYS 27 HD3 -2.73 -0.06 -0.00 -0.04 1.68 -1.15 1hpyA3 LYS 27 HE2 -0.78 -0.03 0.00 -0.04 2.99 2.14 1hpyA3 LYS 27 HE3 -0.43 -0.02 0.00 -0.04 2.99 2.50 1hpyA3 LEU 28 H -0.00 0.67 -0.04 -0.55 8.37 8.45 1hpyA3 LEU 28 HA 0.05 0.03 0.44 -0.75 4.35 4.11 1hpyA3 LEU 28 HB2 0.13 -0.01 0.02 -0.04 1.64 1.73 1hpyA3 LEU 28 HB3 0.08 -0.05 0.06 -0.04 1.64 1.68 1hpyA3 LEU 28 HG 0.00 0.17 0.13 -0.04 1.64 1.91 1hpyA3 LEU 28 HD13 0.09 -0.02 -0.14 -0.04 0.93 0.82 1hpyA3 LEU 28 HD23 0.07 -0.04 -0.13 -0.04 0.89 0.75 1hpyA3 GLN 29 H -0.13 0.37 -0.36 -0.55 8.47 7.80 1hpyA3 GLN 29 HA -1.11 -0.02 0.32 -0.75 4.36 2.80 1hpyA3 GLN 29 HB2 -0.18 0.12 0.25 -0.04 2.15 2.30 1hpyA3 GLN 29 HB3 -0.24 -0.08 0.01 -0.04 2.02 1.67 1hpyA3 GLN 29 HG2 -0.28 -0.04 0.06 -0.04 2.40 2.11 1hpyA3 GLN 29 HG3 -0.14 -0.05 -0.04 -0.04 2.39 2.13 1hpyA3 GLN 29 HE21 -0.81 0.04 0.07 -0.04 6.97 6.23 1hpyA3 GLN 29 HE22 -0.10 -0.04 0.01 -0.04 7.69 7.52 1hpyA3 ASP 30 H -0.11 0.41 -0.39 -0.55 8.40 7.77 1hpyA3 ASP 30 HA -0.03 -0.01 0.42 -0.75 4.63 4.25 1hpyA3 ASP 30 HB2 -0.04 0.14 0.09 -0.04 2.71 2.87 1hpyA3 ASP 30 HB3 -0.03 -0.10 0.09 -0.04 2.70 2.62 1hpyA3 VAL 31 H 0.04 0.38 -0.49 -0.55 8.24 7.62 1hpyA3 VAL 31 HA 0.06 0.09 0.70 -0.75 4.13 4.22 1hpyA3 VAL 31 HB 0.10 0.05 0.22 -0.04 2.12 2.45 1hpyA3 VAL 31 HG13 0.03 -0.03 0.06 -0.04 0.97 0.99 1hpyA3 VAL 31 HG23 0.03 0.02 -0.02 -0.04 0.95 0.94 1hpyA3 HIS 32 H 0.19 0.33 -0.43 -0.55 8.41 7.96 1hpyA3 HIS 32 HA 0.04 0.08 0.91 -0.75 4.63 4.90 1hpyA3 HIS 32 HB2 0.10 0.21 0.14 -0.04 3.26 3.67 1hpyA3 HIS 32 HB3 0.13 -0.03 -0.02 -0.04 3.20 3.23 1hpyA3 HIS 32 HD2 0.02 0.20 -0.48 -0.04 6.97 6.67 1hpyA3 HIS 32 HE1 0.02 -0.07 -0.04 -0.04 7.75 7.62 1hpyA3 ASN 33 H -0.01 0.13 0.11 -0.55 8.53 8.21 1hpyA3 ASN 33 HA -0.29 0.09 0.59 -0.75 4.76 4.40 1hpyA3 ASN 33 HB2 -0.16 -0.06 0.07 -0.04 2.88 2.69 1hpyA3 ASN 33 HB3 -0.09 0.03 0.04 -0.04 2.79 2.73 1hpyA3 ASN 33 HD21 -0.06 -0.02 -0.24 -0.04 7.03 6.68 1hpyA3 ASN 33 HD22 -0.04 -0.00 -0.08 -0.04 7.74 7.58 1hpyA3 PHE 34 H -0.68 0.08 0.07 -0.55 8.34 7.26 1hpyA3 PHE 34 HA 0.00 0.16 0.43 -0.75 4.62 4.45 1hpyA3 PHE 34 HB2 0.01 -0.02 0.04 -0.04 3.15 3.14 1hpyA3 PHE 34 HB3 0.02 0.12 -0.10 -0.04 3.06 3.06 1hpyA3 PHE 34 HD2 0.02 0.06 -0.18 -0.04 7.28 7.14 1hpyA3 PHE 34 HE2 0.01 0.05 0.03 -0.04 7.38 7.44 1hpyA3 PHE 34 HZ 0.00 -0.01 0.02 -0.04 7.32 7.29