============================================================================= 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 4.183 -4.847 0.058 -99.200 -91.000 HIS 14 0.900 9.675 2.977 -8.771 -99.200 -91.000 TRP 23 1.040 -1.234 3.545 -2.131 -99.200 -91.000 TRP6 23 1.020 -0.650 1.302 -1.680 -99.200 -91.000 HIS 32 0.900 -7.463 -4.418 6.449 -99.200 -91.000 PHE 34 1.000 -12.452 0.559 0.143 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hphA4 SER 1 HA 0.00 -0.12 0.23 -0.75 4.49 3.85 1hphA4 SER 1 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 1hphA4 SER 1 HB3 0.00 -0.03 -0.05 -0.04 3.93 3.81 1hphA4 VAL 2 H 0.00 0.02 0.08 -0.55 8.24 7.79 1hphA4 VAL 2 HA 0.00 -0.02 0.33 -0.75 4.13 3.69 1hphA4 VAL 2 HB 0.00 -0.09 0.16 -0.04 2.12 2.15 1hphA4 VAL 2 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 1hphA4 VAL 2 HG23 0.00 0.01 -0.20 -0.04 0.95 0.73 1hphA4 SER 3 H 0.00 0.20 0.17 -0.55 8.46 8.28 1hphA4 SER 3 HA 0.00 0.17 0.63 -0.75 4.49 4.54 1hphA4 SER 3 HB2 0.00 0.18 -0.21 -0.04 3.95 3.88 1hphA4 SER 3 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 1hphA4 GLU 4 H 0.00 0.22 0.07 -0.55 8.60 8.35 1hphA4 GLU 4 HA 0.00 0.23 0.85 -0.75 4.29 4.62 1hphA4 GLU 4 HB2 -0.00 0.01 0.14 -0.04 2.09 2.20 1hphA4 GLU 4 HB3 -0.00 0.06 0.20 -0.04 1.99 2.20 1hphA4 GLU 4 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 1hphA4 GLU 4 HG3 -0.00 0.04 0.00 -0.04 2.34 2.34 1hphA4 ILE 5 H 0.01 0.21 -0.38 -0.55 8.25 7.53 1hphA4 ILE 5 HA 0.02 -0.03 0.24 -0.75 4.18 3.65 1hphA4 ILE 5 HB 0.01 0.26 0.22 -0.04 1.89 2.34 1hphA4 ILE 5 HG12 0.01 0.02 -0.04 -0.04 1.49 1.44 1hphA4 ILE 5 HG13 0.01 -0.09 -0.23 -0.04 1.21 0.85 1hphA4 ILE 5 HG23 0.04 -0.01 0.07 -0.04 0.93 1.00 1hphA4 ILE 5 HD13 0.00 0.04 -0.14 -0.04 0.88 0.73 1hphA4 GLN 6 H 0.02 -0.07 -0.24 -0.55 8.47 7.63 1hphA4 GLN 6 HA 0.04 0.23 0.50 -0.75 4.36 4.37 1hphA4 GLN 6 HB2 0.01 0.02 0.02 -0.04 2.15 2.17 1hphA4 GLN 6 HB3 0.02 -0.08 0.13 -0.04 2.02 2.05 1hphA4 GLN 6 HG2 0.04 0.04 0.01 -0.04 2.40 2.44 1hphA4 GLN 6 HG3 0.02 0.06 -0.01 -0.04 2.39 2.42 1hphA4 GLN 6 HE21 0.02 0.03 -0.01 -0.04 6.97 6.96 1hphA4 GLN 6 HE22 0.02 0.03 -0.06 -0.04 7.69 7.64 1hphA4 LEU 7 H 0.02 0.02 0.02 -0.55 8.37 7.88 1hphA4 LEU 7 HA 0.02 0.19 0.32 -0.75 4.35 4.13 1hphA4 LEU 7 HB2 0.01 0.01 0.09 -0.04 1.64 1.70 1hphA4 LEU 7 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.54 1hphA4 LEU 7 HG -0.01 0.08 -0.03 -0.04 1.64 1.64 1hphA4 LEU 7 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1hphA4 LEU 7 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 1hphA4 MET 8 H 0.01 -0.07 -0.34 -0.55 8.47 7.53 1hphA4 MET 8 HA -0.03 0.08 0.26 -0.75 4.52 4.07 1hphA4 MET 8 HB2 0.02 -0.09 -0.01 -0.04 2.15 2.03 1hphA4 MET 8 HB3 0.00 0.07 -0.07 -0.04 2.03 2.00 1hphA4 MET 8 HG2 -0.02 0.06 -0.01 -0.04 2.63 2.62 1hphA4 MET 8 HG3 -0.00 -0.09 -0.01 -0.04 2.56 2.41 1hphA4 MET 8 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06 1hphA4 HIS 9 H 0.10 0.20 -0.48 -0.55 8.41 7.68 1hphA4 HIS 9 HA -0.03 -0.00 0.38 -0.75 4.63 4.23 1hphA4 HIS 9 HB2 -0.00 0.05 0.17 -0.04 3.26 3.43 1hphA4 HIS 9 HB3 0.00 0.09 0.18 -0.04 3.20 3.43 1hphA4 HIS 9 HD2 0.01 -0.04 0.04 -0.04 6.97 6.94 1hphA4 HIS 9 HE1 0.09 0.06 -0.01 -0.04 7.75 7.84 1hphA4 ASN 10 H 0.07 0.48 -0.31 -0.55 8.53 8.22 1hphA4 ASN 10 HA -0.08 0.07 0.70 -0.75 4.76 4.70 1hphA4 ASN 10 HB2 0.05 0.02 0.15 -0.04 2.88 3.07 1hphA4 ASN 10 HB3 0.05 -0.05 0.16 -0.04 2.79 2.91 1hphA4 ASN 10 HD21 0.11 0.11 0.01 -0.04 7.03 7.23 1hphA4 ASN 10 HD22 0.19 -0.04 -0.00 -0.04 7.74 7.84 1hphA4 LEU 11 H -0.16 0.31 -0.51 -0.55 8.37 7.45 1hphA4 LEU 11 HA -0.09 0.18 0.82 -0.75 4.35 4.51 1hphA4 LEU 11 HB2 -0.08 0.24 0.01 -0.04 1.64 1.77 1hphA4 LEU 11 HB3 -0.14 -0.15 0.12 -0.04 1.64 1.43 1hphA4 LEU 11 HG -0.08 -0.03 0.13 -0.04 1.64 1.62 1hphA4 LEU 11 HD13 -0.04 0.00 -0.13 -0.04 0.93 0.73 1hphA4 LEU 11 HD23 -0.08 -0.04 -0.00 -0.04 0.89 0.74 1hphA4 GLY 12 H -0.26 0.20 -0.12 -0.55 8.43 7.70 1hphA4 GLY 12 HA2 -0.45 0.02 0.32 -0.51 4.01 3.38 1hphA4 GLY 12 HA3 -0.26 0.15 0.64 -0.51 4.01 4.03 1hphA4 LYS 13 H -0.27 0.24 -0.59 -0.55 8.42 7.24 1hphA4 LYS 13 HA -0.24 0.04 0.27 -0.75 4.32 3.64 1hphA4 LYS 13 HB2 -0.30 0.15 0.15 -0.04 1.87 1.82 1hphA4 LYS 13 HB3 -0.12 -0.02 0.13 -0.04 1.79 1.74 1hphA4 LYS 13 HG2 -0.21 0.00 0.02 -0.04 1.46 1.22 1hphA4 LYS 13 HG3 -0.26 -0.04 -0.09 -0.04 1.46 1.03 1hphA4 LYS 13 HD2 -0.48 -0.00 -0.06 -0.04 1.69 1.11 1hphA4 LYS 13 HD3 -0.60 0.04 -0.23 -0.04 1.68 0.85 1hphA4 LYS 13 HE2 -0.25 -0.09 -0.02 -0.04 2.99 2.59 1hphA4 LYS 13 HE3 -0.44 -0.01 0.05 -0.04 2.99 2.55 1hphA4 HIS 14 H -0.43 0.11 -0.04 -0.55 8.41 7.50 1hphA4 HIS 14 HA -0.08 0.01 0.25 -0.75 4.63 4.05 1hphA4 HIS 14 HB2 -0.08 0.22 0.00 -0.04 3.26 3.37 1hphA4 HIS 14 HB3 -0.06 -0.03 0.16 -0.04 3.20 3.23 1hphA4 HIS 14 HD2 -0.06 0.04 -0.22 -0.04 6.97 6.68 1hphA4 HIS 14 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.67 1hphA4 LEU 15 H -0.19 -0.01 -0.55 -0.55 8.37 7.07 1hphA4 LEU 15 HA -0.08 0.10 0.64 -0.75 4.35 4.26 1hphA4 LEU 15 HB2 -0.39 0.18 0.04 -0.04 1.64 1.43 1hphA4 LEU 15 HB3 -0.25 -0.10 -0.11 -0.04 1.64 1.15 1hphA4 LEU 15 HG -0.20 0.11 -0.08 -0.04 1.64 1.43 1hphA4 LEU 15 HD13 -0.93 0.04 0.02 -0.04 0.93 0.02 1hphA4 LEU 15 HD23 0.00 -0.04 -0.18 -0.04 0.89 0.63 1hphA4 ASN 16 H -0.03 0.11 0.14 -0.55 8.53 8.22 1hphA4 ASN 16 HA -0.02 0.21 0.78 -0.75 4.76 4.98 1hphA4 ASN 16 HB2 -0.01 0.08 -0.11 -0.04 2.88 2.81 1hphA4 ASN 16 HB3 0.00 0.03 0.02 -0.04 2.79 2.81 1hphA4 ASN 16 HD21 0.01 0.15 0.06 -0.04 7.03 7.21 1hphA4 ASN 16 HD22 0.00 0.01 0.07 -0.04 7.74 7.78 1hphA4 SER 17 H 0.01 0.18 0.15 -0.55 8.46 8.26 1hphA4 SER 17 HA 0.04 0.02 0.43 -0.75 4.49 4.23 1hphA4 SER 17 HB2 0.03 0.04 0.08 -0.04 3.95 4.05 1hphA4 SER 17 HB3 0.02 0.06 0.13 -0.04 3.93 4.11 1hphA4 MET 18 H 0.05 0.16 0.12 -0.55 8.47 8.25 1hphA4 MET 18 HA 0.04 0.04 0.40 -0.75 4.52 4.24 1hphA4 MET 18 HB2 0.03 0.23 0.35 -0.04 2.15 2.72 1hphA4 MET 18 HB3 0.03 0.01 0.11 -0.04 2.03 2.14 1hphA4 MET 18 HG2 0.02 0.01 -0.02 -0.04 2.63 2.61 1hphA4 MET 18 HG3 0.02 -0.16 -0.47 -0.04 2.56 1.91 1hphA4 MET 18 HE3 0.01 0.03 -0.05 -0.04 2.10 2.06 1hphA4 GLU 19 H 0.05 0.45 -0.88 -0.55 8.60 7.67 1hphA4 GLU 19 HA 0.07 0.12 0.64 -0.75 4.29 4.37 1hphA4 GLU 19 HB2 0.03 -0.06 0.10 -0.04 2.09 2.11 1hphA4 GLU 19 HB3 0.04 0.05 0.13 -0.04 1.99 2.17 1hphA4 GLU 19 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.31 1hphA4 GLU 19 HG3 0.02 0.11 -0.08 -0.04 2.34 2.34 1hphA4 ARG 20 H 0.09 0.37 0.04 -0.55 8.46 8.41 1hphA4 ARG 20 HA 0.43 0.09 0.44 -0.75 4.34 4.55 1hphA4 ARG 20 HB2 0.11 -0.08 -0.02 -0.04 1.90 1.87 1hphA4 ARG 20 HB3 0.26 0.04 0.05 -0.04 1.80 2.11 1hphA4 ARG 20 HG2 -0.03 -0.02 -0.17 -0.04 1.67 1.41 1hphA4 ARG 20 HG3 -0.00 0.01 -0.28 -0.04 1.67 1.36 1hphA4 ARG 20 HD2 0.14 -0.01 0.01 -0.04 3.22 3.31 1hphA4 ARG 20 HD3 -0.64 0.02 -0.03 -0.04 3.22 2.53 1hphA4 VAL 21 H 0.14 0.12 -0.75 -0.55 8.24 7.20 1hphA4 VAL 21 HA 0.07 0.23 0.79 -0.75 4.13 4.47 1hphA4 VAL 21 HB 0.06 -0.01 -0.00 -0.04 2.12 2.13 1hphA4 VAL 21 HG13 0.06 -0.07 0.05 -0.04 0.97 0.97 1hphA4 VAL 21 HG23 0.03 0.03 -0.07 -0.04 0.95 0.90 1hphA4 GLU 22 H 0.10 0.16 -0.01 -0.55 8.60 8.30 1hphA4 GLU 22 HA 0.05 0.12 0.46 -0.75 4.29 4.17 1hphA4 GLU 22 HB2 0.06 0.03 0.15 -0.04 2.09 2.29 1hphA4 GLU 22 HB3 0.09 0.07 0.16 -0.04 1.99 2.27 1hphA4 GLU 22 HG2 0.05 0.02 0.03 -0.04 2.34 2.40 1hphA4 GLU 22 HG3 0.07 -0.00 -0.06 -0.04 2.34 2.31 1hphA4 TRP 23 H 0.25 0.28 -0.16 -0.55 7.97 7.79 1hphA4 TRP 23 HA 0.00 0.05 0.40 -0.75 4.62 4.32 1hphA4 TRP 23 HB2 -0.01 0.07 0.08 -0.04 3.23 3.33 1hphA4 TRP 23 HB3 0.00 0.03 0.28 -0.04 3.23 3.50 1hphA4 TRP 23 HD1 -0.01 0.11 0.15 -0.04 7.22 7.44 1hphA4 TRP 23 HE1 -0.02 0.03 -0.01 -0.04 10.20 10.15 1hphA4 TRP 23 HE3 -0.02 -0.00 -0.00 -0.04 7.59 7.52 1hphA4 TRP 23 HZ2 -0.05 0.05 -0.03 -0.04 7.44 7.37 1hphA4 TRP 23 HZ3 -0.05 0.00 -0.21 -0.04 7.13 6.83 1hphA4 TRP 23 HH2 -0.08 0.17 -0.14 -0.04 7.19 7.10 1hphA4 LEU 24 H -0.31 0.23 -0.43 -0.55 8.37 7.32 1hphA4 LEU 24 HA -1.41 -0.02 0.32 -0.75 4.35 2.48 1hphA4 LEU 24 HB2 -0.41 -0.02 0.09 -0.04 1.64 1.25 1hphA4 LEU 24 HB3 -0.23 0.24 0.16 -0.04 1.64 1.78 1hphA4 LEU 24 HG -0.12 0.11 -0.37 -0.04 1.64 1.22 1hphA4 LEU 24 HD13 -0.15 -0.01 -0.05 -0.04 0.93 0.67 1hphA4 LEU 24 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.86 1hphA4 ARG 25 H -0.12 0.22 -0.75 -0.55 8.46 7.25 1hphA4 ARG 25 HA 0.19 0.02 0.35 -0.75 4.34 4.15 1hphA4 ARG 25 HB2 0.05 0.00 0.20 -0.04 1.90 2.11 1hphA4 ARG 25 HB3 0.08 0.01 0.01 -0.04 1.80 1.85 1hphA4 ARG 25 HG2 0.11 -0.03 0.03 -0.04 1.67 1.74 1hphA4 ARG 25 HG3 0.43 0.00 0.10 -0.04 1.67 2.17 1hphA4 ARG 25 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.16 1hphA4 ARG 25 HD3 0.08 0.06 -0.01 -0.04 3.22 3.31 1hphA4 LYS 26 H -0.25 0.41 -0.45 -0.55 8.42 7.57 1hphA4 LYS 26 HA -0.14 0.09 0.75 -0.75 4.32 4.27 1hphA4 LYS 26 HB2 -0.02 0.21 0.18 -0.04 1.87 2.19 1hphA4 LYS 26 HB3 -0.03 -0.29 0.07 -0.04 1.79 1.50 1hphA4 LYS 26 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 1hphA4 LYS 26 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.46 1hphA4 LYS 26 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 1hphA4 LYS 26 HD3 0.03 0.02 -0.33 -0.04 1.68 1.35 1hphA4 LYS 26 HE2 0.06 -0.05 -0.00 -0.04 2.99 2.96 1hphA4 LYS 26 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.96 1hphA4 LYS 27 H -0.73 0.98 0.31 -0.55 8.42 8.42 1hphA4 LYS 27 HA -2.88 0.06 0.22 -0.75 4.32 0.96 1hphA4 LYS 27 HB2 -0.43 -0.19 0.05 -0.04 1.87 1.25 1hphA4 LYS 27 HB3 -0.61 0.05 0.09 -0.04 1.79 1.29 1hphA4 LYS 27 HG2 -0.93 -0.09 0.02 -0.04 1.46 0.41 1hphA4 LYS 27 HG3 -0.50 0.08 -0.24 -0.04 1.46 0.76 1hphA4 LYS 27 HD2 -0.79 -0.06 0.01 -0.04 1.69 0.81 1hphA4 LYS 27 HD3 -0.40 0.05 0.01 -0.04 1.68 1.29 1hphA4 LYS 27 HE2 -0.18 -0.03 -0.03 -0.04 2.99 2.71 1hphA4 LYS 27 HE3 -0.11 -0.01 -0.04 -0.04 2.99 2.80 1hphA4 LEU 28 H 0.00 0.06 -0.36 -0.55 8.37 7.53 1hphA4 LEU 28 HA 0.12 0.01 0.28 -0.75 4.35 4.01 1hphA4 LEU 28 HB2 0.38 0.03 -0.31 -0.04 1.64 1.70 1hphA4 LEU 28 HB3 0.27 0.04 0.25 -0.04 1.64 2.16 1hphA4 LEU 28 HG 0.17 -0.01 0.05 -0.04 1.64 1.81 1hphA4 LEU 28 HD13 0.27 -0.00 -0.03 -0.04 0.93 1.13 1hphA4 LEU 28 HD23 0.24 0.01 0.02 -0.04 0.89 1.12 1hphA4 GLN 29 H -0.07 0.07 -0.16 -0.55 8.47 7.77 1hphA4 GLN 29 HA -0.12 -0.05 0.30 -0.75 4.36 3.74 1hphA4 GLN 29 HB2 -0.05 -0.03 0.12 -0.04 2.15 2.15 1hphA4 GLN 29 HB3 -0.01 -0.06 -0.16 -0.04 2.02 1.74 1hphA4 GLN 29 HG2 -0.00 -0.02 -0.07 -0.04 2.40 2.27 1hphA4 GLN 29 HG3 -0.04 0.18 0.06 -0.04 2.39 2.55 1hphA4 GLN 29 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1hphA4 GLN 29 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1hphA4 ASP 30 H -0.18 0.24 -0.83 -0.55 8.40 7.09 1hphA4 ASP 30 HA -0.29 0.08 0.52 -0.75 4.63 4.18 1hphA4 ASP 30 HB2 -0.04 0.35 0.18 -0.04 2.71 3.15 1hphA4 ASP 30 HB3 -0.23 -0.10 0.02 -0.04 2.70 2.35 1hphA4 VAL 31 H -0.36 0.35 -0.26 -0.55 8.24 7.42 1hphA4 VAL 31 HA -0.38 0.11 0.35 -0.75 4.13 3.45 1hphA4 VAL 31 HB -0.45 0.00 -0.42 -0.04 2.12 1.21 1hphA4 VAL 31 HG13 -0.42 -0.05 -0.06 -0.04 0.97 0.40 1hphA4 VAL 31 HG23 -0.78 -0.02 0.01 -0.04 0.95 0.12 1hphA4 HIS 32 H -0.47 0.27 -0.75 -0.55 8.41 6.91 1hphA4 HIS 32 HA -0.08 0.10 0.23 -0.75 4.63 4.13 1hphA4 HIS 32 HB2 -0.12 0.08 0.17 -0.04 3.26 3.36 1hphA4 HIS 32 HB3 -0.06 -0.05 0.15 -0.04 3.20 3.20 1hphA4 HIS 32 HD2 -0.12 0.00 -0.19 -0.04 6.97 6.62 1hphA4 HIS 32 HE1 -0.04 -0.06 0.02 -0.04 7.75 7.63 1hphA4 ASN 33 H -0.18 0.04 -0.31 -0.55 8.53 7.54 1hphA4 ASN 33 HA -0.03 0.03 0.23 -0.75 4.76 4.24 1hphA4 ASN 33 HB2 0.02 0.14 -0.18 -0.04 2.88 2.82 1hphA4 ASN 33 HB3 0.05 0.00 0.14 -0.04 2.79 2.94 1hphA4 ASN 33 HD21 -0.01 0.00 -0.28 -0.04 7.03 6.70 1hphA4 ASN 33 HD22 -0.02 0.00 -0.04 -0.04 7.74 7.65 1hphA4 PHE 34 H -0.40 0.23 -0.50 -0.55 8.34 7.12 1hphA4 PHE 34 HA 0.01 0.04 0.25 -0.75 4.62 4.17 1hphA4 PHE 34 HB2 -0.01 0.12 -0.13 -0.04 3.15 3.09 1hphA4 PHE 34 HB3 -0.01 -0.04 0.15 -0.04 3.06 3.12 1hphA4 PHE 34 HD2 -0.02 -0.01 -0.10 -0.04 7.28 7.11 1hphA4 PHE 34 HE2 -0.04 0.02 0.04 -0.04 7.38 7.36 1hphA4 PHE 34 HZ -0.06 -0.07 0.04 -0.04 7.32 7.18 1hphA4 VAL 35 H 0.04 0.20 -0.15 -0.55 8.24 7.78 1hphA4 VAL 35 HA 0.05 0.07 0.50 -0.75 4.13 4.00 1hphA4 VAL 35 HB 0.04 0.18 0.08 -0.04 2.12 2.38 1hphA4 VAL 35 HG13 -0.01 -0.04 0.02 -0.04 0.97 0.90 1hphA4 VAL 35 HG23 0.01 -0.04 -0.09 -0.04 0.95 0.79 1hphA4 ALA 36 H 0.03 0.19 0.09 -0.55 8.40 8.16 1hphA4 ALA 36 HA 0.01 0.10 0.81 -0.75 4.34 4.52 1hphA4 ALA 36 HB3 0.03 0.02 0.03 -0.04 1.41 1.44 1hphA4 LEU 37 H -0.01 0.15 -0.05 -0.55 8.37 7.92 1hphA4 LEU 37 HA -0.00 0.22 0.61 -0.75 4.35 4.43 1hphA4 LEU 37 HB2 -0.01 -0.02 -0.19 -0.04 1.64 1.38 1hphA4 LEU 37 HB3 -0.01 0.01 0.03 -0.04 1.64 1.62 1hphA4 LEU 37 HG -0.00 -0.01 -0.01 -0.04 1.64 1.57 1hphA4 LEU 37 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 1hphA4 LEU 37 HD23 0.00 0.02 0.01 -0.04 0.89 0.88