============================================================================= 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 -10.434 -3.112 2.736 -99.200 -91.000 HIS 14 0.900 -6.367 -2.327 -2.919 -99.200 -91.000 TRP 23 1.040 3.362 -1.774 -3.917 -99.200 -91.000 TRP6 23 1.020 4.307 0.125 -2.846 -99.200 -91.000 HIS 32 0.900 13.325 3.492 6.750 -99.200 -91.000 PHE 34 1.000 3.851 -0.302 2.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hphA6 SER 1 HA 0.00 -0.02 0.12 -0.75 4.49 3.83 1hphA6 SER 1 HB2 0.00 -0.03 -0.13 -0.04 3.95 3.75 1hphA6 SER 1 HB3 0.00 -0.04 0.05 -0.04 3.93 3.90 1hphA6 VAL 2 H -0.00 0.16 0.05 -0.55 8.24 7.90 1hphA6 VAL 2 HA 0.00 0.14 0.88 -0.75 4.13 4.40 1hphA6 VAL 2 HB -0.00 0.01 0.09 -0.04 2.12 2.18 1hphA6 VAL 2 HG13 -0.00 -0.00 -0.03 -0.04 0.97 0.90 1hphA6 VAL 2 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.82 1hphA6 SER 3 H 0.00 0.15 0.08 -0.55 8.46 8.14 1hphA6 SER 3 HA -0.00 -0.05 0.37 -0.75 4.49 4.05 1hphA6 SER 3 HB2 -0.00 0.22 0.10 -0.04 3.95 4.23 1hphA6 SER 3 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.94 1hphA6 GLU 4 H 0.01 0.12 -0.00 -0.55 8.60 8.18 1hphA6 GLU 4 HA 0.00 0.19 0.72 -0.75 4.29 4.45 1hphA6 GLU 4 HB2 0.00 -0.01 0.13 -0.04 2.09 2.18 1hphA6 GLU 4 HB3 0.00 0.11 -0.25 -0.04 1.99 1.81 1hphA6 GLU 4 HG2 0.01 -0.06 -0.14 -0.04 2.34 2.11 1hphA6 GLU 4 HG3 0.00 0.01 -0.04 -0.04 2.34 2.27 1hphA6 ILE 5 H 0.01 0.11 -0.05 -0.55 8.25 7.77 1hphA6 ILE 5 HA 0.03 0.27 0.74 -0.75 4.18 4.46 1hphA6 ILE 5 HB 0.06 0.02 0.04 -0.04 1.89 1.97 1hphA6 ILE 5 HG12 0.02 -0.26 -0.18 -0.04 1.49 1.03 1hphA6 ILE 5 HG13 0.03 0.06 -0.06 -0.04 1.21 1.20 1hphA6 ILE 5 HG23 0.05 0.07 -0.01 -0.04 0.93 1.01 1hphA6 ILE 5 HD13 0.01 0.08 -0.15 -0.04 0.88 0.78 1hphA6 GLN 6 H 0.02 0.13 -0.12 -0.55 8.47 7.95 1hphA6 GLN 6 HA 0.01 0.16 0.48 -0.75 4.36 4.26 1hphA6 GLN 6 HB2 0.00 -0.00 0.10 -0.04 2.15 2.21 1hphA6 GLN 6 HB3 0.00 0.07 0.01 -0.04 2.02 2.07 1hphA6 GLN 6 HG2 -0.02 0.06 0.00 -0.04 2.40 2.40 1hphA6 GLN 6 HG3 -0.03 0.04 0.03 -0.04 2.39 2.39 1hphA6 GLN 6 HE21 -0.06 0.07 -0.07 -0.04 6.97 6.86 1hphA6 GLN 6 HE22 -0.03 -0.01 -0.08 -0.04 7.69 7.52 1hphA6 LEU 7 H 0.02 0.10 -0.02 -0.55 8.37 7.93 1hphA6 LEU 7 HA 0.03 0.13 0.37 -0.75 4.35 4.13 1hphA6 LEU 7 HB2 0.01 -0.04 0.03 -0.04 1.64 1.61 1hphA6 LEU 7 HB3 0.01 0.09 -0.04 -0.04 1.64 1.66 1hphA6 LEU 7 HG 0.01 -0.09 0.02 -0.04 1.64 1.54 1hphA6 LEU 7 HD13 0.00 0.01 -0.00 -0.04 0.93 0.91 1hphA6 LEU 7 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 1hphA6 MET 8 H 0.03 -0.03 -0.44 -0.55 8.47 7.48 1hphA6 MET 8 HA 0.00 0.05 0.24 -0.75 4.52 4.07 1hphA6 MET 8 HB2 0.02 -0.11 -0.02 -0.04 2.15 2.00 1hphA6 MET 8 HB3 -0.01 0.06 -0.09 -0.04 2.03 1.96 1hphA6 MET 8 HG2 -0.00 -0.12 -0.06 -0.04 2.63 2.41 1hphA6 MET 8 HG3 -0.01 0.18 -0.06 -0.04 2.56 2.63 1hphA6 MET 8 HE3 -0.02 0.02 -0.10 -0.04 2.10 1.97 1hphA6 HIS 9 H 0.13 0.18 -0.68 -0.55 8.41 7.50 1hphA6 HIS 9 HA 0.04 0.00 0.40 -0.75 4.63 4.32 1hphA6 HIS 9 HB2 -0.00 0.24 0.23 -0.04 3.26 3.69 1hphA6 HIS 9 HB3 -0.01 0.05 0.12 -0.04 3.20 3.32 1hphA6 HIS 9 HD2 -0.11 -0.00 -0.14 -0.04 6.97 6.67 1hphA6 HIS 9 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 1hphA6 ASN 10 H 0.14 0.27 -0.26 -0.55 8.53 8.13 1hphA6 ASN 10 HA 0.31 0.10 0.64 -0.75 4.76 5.05 1hphA6 ASN 10 HB2 0.09 -0.03 0.17 -0.04 2.88 3.08 1hphA6 ASN 10 HB3 0.06 -0.05 0.07 -0.04 2.79 2.83 1hphA6 ASN 10 HD21 0.04 -0.00 0.18 -0.04 7.03 7.21 1hphA6 ASN 10 HD22 0.03 -0.16 0.10 -0.04 7.74 7.67 1hphA6 LEU 11 H 0.23 0.35 -0.43 -0.55 8.37 7.98 1hphA6 LEU 11 HA -0.05 0.18 0.77 -0.75 4.35 4.50 1hphA6 LEU 11 HB2 0.00 0.19 -0.12 -0.04 1.64 1.67 1hphA6 LEU 11 HB3 -0.05 -0.10 0.13 -0.04 1.64 1.58 1hphA6 LEU 11 HG -0.06 -0.02 0.11 -0.04 1.64 1.63 1hphA6 LEU 11 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.80 1hphA6 LEU 11 HD23 -0.05 -0.01 0.06 -0.04 0.89 0.84 1hphA6 GLY 12 H -0.08 0.21 0.08 -0.55 8.43 8.09 1hphA6 GLY 12 HA2 -0.37 0.14 0.56 -0.51 4.01 3.83 1hphA6 GLY 12 HA3 -0.13 0.04 0.36 -0.51 4.01 3.77 1hphA6 LYS 13 H -0.19 0.23 -0.70 -0.55 8.42 7.20 1hphA6 LYS 13 HA 0.09 0.15 0.70 -0.75 4.32 4.50 1hphA6 LYS 13 HB2 0.01 0.10 0.06 -0.04 1.87 2.00 1hphA6 LYS 13 HB3 0.01 -0.01 0.18 -0.04 1.79 1.93 1hphA6 LYS 13 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.40 1hphA6 LYS 13 HG3 0.04 0.03 -0.05 -0.04 1.46 1.44 1hphA6 LYS 13 HD2 -0.05 0.15 -0.02 -0.04 1.69 1.73 1hphA6 LYS 13 HD3 -0.08 -0.00 -0.05 -0.04 1.68 1.50 1hphA6 LYS 13 HE2 0.03 -0.18 -0.53 -0.04 2.99 2.28 1hphA6 LYS 13 HE3 -0.13 -0.01 -0.05 -0.04 2.99 2.76 1hphA6 HIS 14 H -0.30 0.13 -0.57 -0.55 8.41 7.13 1hphA6 HIS 14 HA 0.03 0.05 0.47 -0.75 4.63 4.43 1hphA6 HIS 14 HB2 0.01 -0.06 0.06 -0.04 3.26 3.22 1hphA6 HIS 14 HB3 -0.02 0.13 0.04 -0.04 3.20 3.30 1hphA6 HIS 14 HD2 -0.10 0.04 -0.18 -0.04 6.97 6.68 1hphA6 HIS 14 HE1 -0.02 -0.03 0.00 -0.04 7.75 7.66 1hphA6 LEU 15 H 0.08 0.23 0.05 -0.55 8.37 8.18 1hphA6 LEU 15 HA 0.00 0.15 0.88 -0.75 4.35 4.63 1hphA6 LEU 15 HB2 0.13 0.03 -0.07 -0.04 1.64 1.69 1hphA6 LEU 15 HB3 0.18 0.03 -0.05 -0.04 1.64 1.75 1hphA6 LEU 15 HG -0.10 0.04 0.06 -0.04 1.64 1.61 1hphA6 LEU 15 HD13 -0.52 0.04 -0.06 -0.04 0.93 0.34 1hphA6 LEU 15 HD23 0.11 -0.03 -0.28 -0.04 0.89 0.65 1hphA6 ASN 16 H 0.04 0.12 0.12 -0.55 8.53 8.26 1hphA6 ASN 16 HA 0.05 0.20 0.49 -0.75 4.76 4.74 1hphA6 ASN 16 HB2 0.03 0.12 0.13 -0.04 2.88 3.12 1hphA6 ASN 16 HB3 0.03 -0.22 0.03 -0.04 2.79 2.59 1hphA6 ASN 16 HD21 0.03 0.05 0.02 -0.04 7.03 7.09 1hphA6 ASN 16 HD22 0.02 0.06 0.03 -0.04 7.74 7.81 1hphA6 SER 17 H 0.03 0.20 0.19 -0.55 8.46 8.33 1hphA6 SER 17 HA 0.04 0.18 0.51 -0.75 4.49 4.47 1hphA6 SER 17 HB2 0.02 0.06 0.16 -0.04 3.95 4.15 1hphA6 SER 17 HB3 0.02 -0.03 0.14 -0.04 3.93 4.03 1hphA6 MET 18 H 0.03 0.10 0.03 -0.55 8.47 8.08 1hphA6 MET 18 HA 0.02 0.15 0.45 -0.75 4.52 4.39 1hphA6 MET 18 HB2 0.02 -0.03 0.08 -0.04 2.15 2.17 1hphA6 MET 18 HB3 0.02 0.07 0.08 -0.04 2.03 2.16 1hphA6 MET 18 HG2 0.02 -0.07 0.02 -0.04 2.63 2.56 1hphA6 MET 18 HG3 0.01 0.05 0.04 -0.04 2.56 2.62 1hphA6 MET 18 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1hphA6 GLU 19 H 0.04 -0.03 -0.74 -0.55 8.60 7.33 1hphA6 GLU 19 HA 0.03 0.19 0.64 -0.75 4.29 4.40 1hphA6 GLU 19 HB2 0.04 -0.04 0.10 -0.04 2.09 2.15 1hphA6 GLU 19 HB3 0.00 0.09 0.04 -0.04 1.99 2.08 1hphA6 GLU 19 HG2 0.01 0.09 -0.04 -0.04 2.34 2.36 1hphA6 GLU 19 HG3 0.02 -0.11 -0.01 -0.04 2.34 2.20 1hphA6 ARG 20 H 0.08 0.52 -0.11 -0.55 8.46 8.40 1hphA6 ARG 20 HA 0.32 0.00 0.46 -0.75 4.34 4.37 1hphA6 ARG 20 HB2 0.10 0.27 0.16 -0.04 1.90 2.39 1hphA6 ARG 20 HB3 0.07 0.01 0.02 -0.04 1.80 1.86 1hphA6 ARG 20 HG2 0.48 -0.06 0.01 -0.04 1.67 2.06 1hphA6 ARG 20 HG3 0.17 0.07 -0.02 -0.04 1.67 1.86 1hphA6 ARG 20 HD2 -0.04 -0.14 0.09 -0.04 3.22 3.09 1hphA6 ARG 20 HD3 -0.12 0.05 0.00 -0.04 3.22 3.11 1hphA6 VAL 21 H 0.07 0.16 -0.66 -0.55 8.24 7.26 1hphA6 VAL 21 HA 0.03 0.10 0.46 -0.75 4.13 3.96 1hphA6 VAL 21 HB 0.02 0.05 0.07 -0.04 2.12 2.22 1hphA6 VAL 21 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.90 1hphA6 VAL 21 HG23 0.02 0.00 -0.04 -0.04 0.95 0.89 1hphA6 GLU 22 H 0.08 0.22 -0.24 -0.55 8.60 8.11 1hphA6 GLU 22 HA 0.06 0.09 0.47 -0.75 4.29 4.16 1hphA6 GLU 22 HB2 0.04 0.00 0.10 -0.04 2.09 2.19 1hphA6 GLU 22 HB3 0.05 0.12 0.13 -0.04 1.99 2.25 1hphA6 GLU 22 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 1hphA6 GLU 22 HG3 0.05 0.00 -0.10 -0.04 2.34 2.25 1hphA6 TRP 23 H 0.24 0.28 -0.16 -0.55 7.97 7.77 1hphA6 TRP 23 HA -0.04 0.05 0.37 -0.75 4.62 4.24 1hphA6 TRP 23 HB2 -0.03 0.03 0.08 -0.04 3.23 3.27 1hphA6 TRP 23 HB3 -0.04 0.09 0.19 -0.04 3.23 3.44 1hphA6 TRP 23 HD1 -0.03 -0.04 -0.01 -0.04 7.22 7.10 1hphA6 TRP 23 HE1 0.02 0.16 0.05 -0.04 10.20 10.38 1hphA6 TRP 23 HE3 -0.06 -0.08 0.24 -0.04 7.59 7.65 1hphA6 TRP 23 HZ2 0.08 0.05 0.02 -0.04 7.44 7.54 1hphA6 TRP 23 HZ3 -0.08 -0.01 -0.28 -0.04 7.13 6.72 1hphA6 TRP 23 HH2 -0.12 0.07 -0.05 -0.04 7.19 7.05 1hphA6 LEU 24 H 0.11 0.76 -0.15 -0.55 8.37 8.55 1hphA6 LEU 24 HA -0.27 -0.04 0.31 -0.75 4.35 3.59 1hphA6 LEU 24 HB2 -0.12 -0.06 0.09 -0.04 1.64 1.51 1hphA6 LEU 24 HB3 -0.03 0.24 0.21 -0.04 1.64 2.02 1hphA6 LEU 24 HG -0.02 0.11 -0.17 -0.04 1.64 1.52 1hphA6 LEU 24 HD13 -0.07 -0.03 -0.09 -0.04 0.93 0.70 1hphA6 LEU 24 HD23 -0.02 -0.03 0.05 -0.04 0.89 0.86 1hphA6 ARG 25 H 0.06 0.27 -0.53 -0.55 8.46 7.71 1hphA6 ARG 25 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 1hphA6 ARG 25 HB2 0.06 0.18 0.20 -0.04 1.90 2.30 1hphA6 ARG 25 HB3 0.04 -0.04 0.01 -0.04 1.80 1.77 1hphA6 ARG 25 HG2 0.01 -0.04 0.06 -0.04 1.67 1.66 1hphA6 ARG 25 HG3 0.01 -0.00 0.04 -0.04 1.67 1.68 1hphA6 ARG 25 HD2 0.03 -0.02 0.04 -0.04 3.22 3.23 1hphA6 ARG 25 HD3 0.02 -0.04 0.00 -0.04 3.22 3.15 1hphA6 LYS 26 H 0.18 0.44 -0.15 -0.55 8.42 8.34 1hphA6 LYS 26 HA 0.09 0.10 0.71 -0.75 4.32 4.46 1hphA6 LYS 26 HB2 0.19 -0.00 0.06 -0.04 1.87 2.07 1hphA6 LYS 26 HB3 0.59 0.03 0.07 -0.04 1.79 2.44 1hphA6 LYS 26 HG2 0.24 -0.02 -0.09 -0.04 1.46 1.56 1hphA6 LYS 26 HG3 0.12 -0.01 0.04 -0.04 1.46 1.56 1hphA6 LYS 26 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.67 1hphA6 LYS 26 HD3 0.06 -0.01 -0.03 -0.04 1.68 1.66 1hphA6 LYS 26 HE2 -0.07 -0.02 -0.04 -0.04 2.99 2.81 1hphA6 LYS 26 HE3 0.35 0.01 -0.11 -0.04 2.99 3.19 1hphA6 LYS 27 H -0.06 0.89 0.13 -0.55 8.42 8.83 1hphA6 LYS 27 HA -0.89 0.01 0.28 -0.75 4.32 2.96 1hphA6 LYS 27 HB2 -1.38 0.02 -0.16 -0.04 1.87 0.31 1hphA6 LYS 27 HB3 -0.57 0.05 -0.01 -0.04 1.79 1.22 1hphA6 LYS 27 HG2 -0.93 -0.03 -0.06 -0.04 1.46 0.40 1hphA6 LYS 27 HG3 -0.75 -0.01 -0.08 -0.04 1.46 0.58 1hphA6 LYS 27 HD2 -1.96 -0.00 0.03 -0.04 1.69 -0.29 1hphA6 LYS 27 HD3 -2.73 -0.02 -0.03 -0.04 1.68 -1.14 1hphA6 LYS 27 HE2 -1.19 0.01 -0.01 -0.04 2.99 1.77 1hphA6 LYS 27 HE3 -0.74 -0.02 -0.03 -0.04 2.99 2.16 1hphA6 LEU 28 H -0.17 0.31 -0.55 -0.55 8.37 7.42 1hphA6 LEU 28 HA -0.19 0.03 0.40 -0.75 4.35 3.84 1hphA6 LEU 28 HB2 -0.08 -0.04 0.05 -0.04 1.64 1.53 1hphA6 LEU 28 HB3 -0.11 0.01 0.07 -0.04 1.64 1.57 1hphA6 LEU 28 HG -0.05 -0.05 -0.07 -0.04 1.64 1.43 1hphA6 LEU 28 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 1hphA6 LEU 28 HD23 -0.04 0.05 0.06 -0.04 0.89 0.91 1hphA6 GLN 29 H -0.06 0.56 -0.26 -0.55 8.47 8.16 1hphA6 GLN 29 HA -0.03 0.08 0.67 -0.75 4.36 4.32 1hphA6 GLN 29 HB2 0.03 0.12 0.13 -0.04 2.15 2.39 1hphA6 GLN 29 HB3 0.03 -0.05 0.19 -0.04 2.02 2.16 1hphA6 GLN 29 HG2 0.02 -0.03 0.03 -0.04 2.40 2.37 1hphA6 GLN 29 HG3 -0.01 -0.06 -0.16 -0.04 2.39 2.12 1hphA6 GLN 29 HE21 0.02 -0.04 0.03 -0.04 6.97 6.94 1hphA6 GLN 29 HE22 0.02 -0.00 0.04 -0.04 7.69 7.72 1hphA6 ASP 30 H -0.18 0.46 -0.63 -0.55 8.40 7.50 1hphA6 ASP 30 HA 0.05 0.18 0.68 -0.75 4.63 4.79 1hphA6 ASP 30 HB2 -0.42 0.07 0.06 -0.04 2.71 2.38 1hphA6 ASP 30 HB3 -0.40 -0.07 0.15 -0.04 2.70 2.34 1hphA6 VAL 31 H -0.22 0.18 -0.18 -0.55 8.24 7.48 1hphA6 VAL 31 HA -0.16 0.14 0.66 -0.75 4.13 4.02 1hphA6 VAL 31 HB -0.26 0.09 0.08 -0.04 2.12 1.99 1hphA6 VAL 31 HG13 -0.69 -0.01 -0.06 -0.04 0.97 0.17 1hphA6 VAL 31 HG23 -0.15 -0.01 0.06 -0.04 0.95 0.80 1hphA6 HIS 32 H -0.15 0.11 -0.25 -0.55 8.41 7.57 1hphA6 HIS 32 HA 0.04 0.12 0.64 -0.75 4.63 4.67 1hphA6 HIS 32 HB2 0.04 0.04 0.12 -0.04 3.26 3.43 1hphA6 HIS 32 HB3 0.03 0.01 0.09 -0.04 3.20 3.30 1hphA6 HIS 32 HD2 0.01 0.04 0.00 -0.04 6.97 6.97 1hphA6 HIS 32 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.66 1hphA6 ASN 33 H 0.13 0.34 -0.20 -0.55 8.53 8.25 1hphA6 ASN 33 HA 0.11 -0.03 0.34 -0.75 4.76 4.43 1hphA6 ASN 33 HB2 0.09 0.18 0.04 -0.04 2.88 3.16 1hphA6 ASN 33 HB3 0.05 0.01 0.09 -0.04 2.79 2.91 1hphA6 ASN 33 HD21 0.10 0.01 -0.30 -0.04 7.03 6.79 1hphA6 ASN 33 HD22 0.07 -0.00 -0.05 -0.04 7.74 7.71 1hphA6 PHE 34 H 0.36 0.13 -0.00 -0.55 8.34 8.28 1hphA6 PHE 34 HA 0.07 0.23 0.74 -0.75 4.62 4.90 1hphA6 PHE 34 HB2 0.15 -0.04 0.14 -0.04 3.15 3.36 1hphA6 PHE 34 HB3 0.07 0.09 -0.03 -0.04 3.06 3.15 1hphA6 PHE 34 HD2 0.18 -0.04 0.06 -0.04 7.28 7.43 1hphA6 PHE 34 HE2 0.26 -0.03 -0.01 -0.04 7.38 7.56 1hphA6 PHE 34 HZ 0.11 -0.01 -0.03 -0.04 7.32 7.35 1hphA6 VAL 35 H -0.13 0.16 -0.20 -0.55 8.24 7.52 1hphA6 VAL 35 HA -0.19 0.08 0.63 -0.75 4.13 3.89 1hphA6 VAL 35 HB -0.79 0.04 -0.22 -0.04 2.12 1.11 1hphA6 VAL 35 HG13 -0.26 0.00 -0.07 -0.04 0.97 0.60 1hphA6 VAL 35 HG23 -0.17 0.03 -0.02 -0.04 0.95 0.75 1hphA6 ALA 36 H -0.08 0.09 0.02 -0.55 8.40 7.89 1hphA6 ALA 36 HA -0.03 0.20 0.70 -0.75 4.34 4.46 1hphA6 ALA 36 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1hphA6 LEU 37 H -0.01 0.09 0.05 -0.55 8.37 7.95 1hphA6 LEU 37 HA -0.01 0.12 0.19 -0.75 4.35 3.90 1hphA6 LEU 37 HB2 -0.00 -0.02 0.12 -0.04 1.64 1.70 1hphA6 LEU 37 HB3 0.00 0.07 0.05 -0.04 1.64 1.72 1hphA6 LEU 37 HG 0.00 0.02 -0.00 -0.04 1.64 1.62 1hphA6 LEU 37 HD13 0.00 0.00 -0.00 -0.04 0.93 0.89 1hphA6 LEU 37 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84