============================================================================= 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 8.608 4.474 -13.640 -99.200 -91.000 HIS 14 0.900 -2.850 0.199 -9.445 -99.200 -91.000 TRP 23 1.040 -5.369 -4.079 4.047 -99.200 -91.000 TRP6 23 1.020 -6.890 -3.390 5.755 -99.200 -91.000 HIS 32 0.900 -18.909 -2.943 3.933 -99.200 -91.000 PHE 34 1.000 -27.942 -3.466 5.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hpyA4 SER 1 HA -0.01 -0.08 0.21 -0.75 4.49 3.87 1hpyA4 SER 1 HB2 -0.00 0.00 -0.05 -0.04 3.95 3.85 1hpyA4 SER 1 HB3 -0.00 0.00 0.05 -0.04 3.93 3.94 1hpyA4 VAL 2 H -0.01 0.14 0.13 -0.55 8.24 7.95 1hpyA4 VAL 2 HA -0.00 0.21 0.92 -0.75 4.13 4.50 1hpyA4 VAL 2 HB -0.01 0.12 -0.06 -0.04 2.12 2.12 1hpyA4 VAL 2 HG13 -0.01 -0.00 -0.00 -0.04 0.97 0.91 1hpyA4 VAL 2 HG23 -0.01 -0.06 -0.04 -0.04 0.95 0.80 1hpyA4 SER 3 H 0.00 0.20 0.13 -0.55 8.46 8.24 1hpyA4 SER 3 HA 0.00 0.04 0.59 -0.75 4.49 4.37 1hpyA4 SER 3 HB2 -0.00 0.14 -0.26 -0.04 3.95 3.79 1hpyA4 SER 3 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 1hpyA4 GLU 4 H 0.00 0.17 0.09 -0.55 8.60 8.32 1hpyA4 GLU 4 HA 0.01 0.06 0.41 -0.75 4.29 4.01 1hpyA4 GLU 4 HB2 0.00 0.06 -0.20 -0.04 2.09 1.91 1hpyA4 GLU 4 HB3 0.01 0.09 0.28 -0.04 1.99 2.32 1hpyA4 GLU 4 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 1hpyA4 GLU 4 HG3 0.00 0.07 0.02 -0.04 2.34 2.40 1hpyA4 ILE 5 H 0.01 0.42 -0.60 -0.55 8.25 7.53 1hpyA4 ILE 5 HA 0.03 0.13 0.43 -0.75 4.18 4.02 1hpyA4 ILE 5 HB 0.01 -0.07 0.07 -0.04 1.89 1.85 1hpyA4 ILE 5 HG12 0.01 0.09 0.12 -0.04 1.49 1.66 1hpyA4 ILE 5 HG13 0.01 0.08 0.06 -0.04 1.21 1.32 1hpyA4 ILE 5 HG23 0.02 0.03 -0.02 -0.04 0.93 0.92 1hpyA4 ILE 5 HD13 0.02 0.01 0.00 -0.04 0.88 0.86 1hpyA4 GLN 6 H 0.01 -0.01 -0.29 -0.55 8.47 7.63 1hpyA4 GLN 6 HA 0.03 0.15 0.37 -0.75 4.36 4.15 1hpyA4 GLN 6 HB2 0.00 0.01 -0.04 -0.04 2.15 2.08 1hpyA4 GLN 6 HB3 0.01 -0.05 -0.03 -0.04 2.02 1.90 1hpyA4 GLN 6 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 1hpyA4 GLN 6 HG3 -0.00 0.07 -0.02 -0.04 2.39 2.39 1hpyA4 GLN 6 HE21 0.04 -0.07 -0.12 -0.04 6.97 6.78 1hpyA4 GLN 6 HE22 0.02 0.04 -0.13 -0.04 7.69 7.58 1hpyA4 LEU 7 H 0.02 -0.07 -0.31 -0.55 8.37 7.46 1hpyA4 LEU 7 HA 0.01 0.07 0.38 -0.75 4.35 4.07 1hpyA4 LEU 7 HB2 -0.00 -0.02 0.10 -0.04 1.64 1.68 1hpyA4 LEU 7 HB3 0.01 0.09 0.15 -0.04 1.64 1.84 1hpyA4 LEU 7 HG -0.02 -0.04 0.02 -0.04 1.64 1.56 1hpyA4 LEU 7 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 1hpyA4 LEU 7 HD23 -0.00 0.02 -0.19 -0.04 0.89 0.67 1hpyA4 MET 8 H 0.03 0.59 -0.16 -0.55 8.47 8.38 1hpyA4 MET 8 HA 0.02 0.02 0.39 -0.75 4.52 4.19 1hpyA4 MET 8 HB2 0.04 0.07 0.21 -0.04 2.15 2.43 1hpyA4 MET 8 HB3 0.03 -0.00 0.03 -0.04 2.03 2.04 1hpyA4 MET 8 HG2 0.01 -0.02 0.07 -0.04 2.63 2.65 1hpyA4 MET 8 HG3 0.02 -0.03 -0.02 -0.04 2.56 2.48 1hpyA4 MET 8 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 1hpyA4 HIS 9 H 0.12 0.47 -0.23 -0.55 8.41 8.22 1hpyA4 HIS 9 HA 0.01 0.04 0.46 -0.75 4.63 4.39 1hpyA4 HIS 9 HB2 0.01 0.08 0.14 -0.04 3.26 3.44 1hpyA4 HIS 9 HB3 0.01 0.05 0.11 -0.04 3.20 3.33 1hpyA4 HIS 9 HD2 0.01 -0.01 -0.13 -0.04 6.97 6.80 1hpyA4 HIS 9 HE1 0.01 0.01 -0.00 -0.04 7.75 7.73 1hpyA4 ASN 10 H 0.11 0.60 -0.06 -0.55 8.53 8.63 1hpyA4 ASN 10 HA 0.08 0.01 0.42 -0.75 4.76 4.52 1hpyA4 ASN 10 HB2 0.05 -0.03 0.08 -0.04 2.88 2.93 1hpyA4 ASN 10 HB3 0.05 0.17 0.17 -0.04 2.79 3.13 1hpyA4 ASN 10 HD21 0.02 -0.04 -0.09 -0.04 7.03 6.89 1hpyA4 ASN 10 HD22 -0.08 -0.00 -0.12 -0.04 7.74 7.49 1hpyA4 LEU 11 H 0.02 0.74 -0.14 -0.55 8.37 8.45 1hpyA4 LEU 11 HA 0.06 -0.03 0.42 -0.75 4.35 4.04 1hpyA4 LEU 11 HB2 -0.00 0.04 0.10 -0.04 1.64 1.74 1hpyA4 LEU 11 HB3 0.01 0.13 0.13 -0.04 1.64 1.87 1hpyA4 LEU 11 HG 0.06 -0.04 -0.08 -0.04 1.64 1.54 1hpyA4 LEU 11 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1hpyA4 LEU 11 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1hpyA4 GLY 12 H -0.03 0.46 -0.21 -0.55 8.43 8.11 1hpyA4 GLY 12 HA2 -0.02 0.00 0.39 -0.51 4.01 3.87 1hpyA4 GLY 12 HA3 -0.10 0.08 0.34 -0.51 4.01 3.83 1hpyA4 LYS 13 H -0.03 0.45 -0.18 -0.55 8.42 8.10 1hpyA4 LYS 13 HA -0.01 0.04 0.42 -0.75 4.32 4.02 1hpyA4 LYS 13 HB2 0.02 0.08 0.15 -0.04 1.87 2.07 1hpyA4 LYS 13 HB3 0.05 0.05 0.06 -0.04 1.79 1.91 1hpyA4 LYS 13 HG2 0.01 -0.00 0.06 -0.04 1.46 1.48 1hpyA4 LYS 13 HG3 0.04 0.01 0.02 -0.04 1.46 1.48 1hpyA4 LYS 13 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 1hpyA4 LYS 13 HD3 0.02 -0.08 -0.09 -0.04 1.68 1.49 1hpyA4 LYS 13 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1hpyA4 LYS 13 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1hpyA4 HIS 14 H 0.12 0.61 -0.10 -0.55 8.41 8.50 1hpyA4 HIS 14 HA 0.01 -0.10 0.47 -0.75 4.63 4.25 1hpyA4 HIS 14 HB2 0.01 0.07 0.10 -0.04 3.26 3.40 1hpyA4 HIS 14 HB3 0.00 0.15 0.24 -0.04 3.20 3.55 1hpyA4 HIS 14 HD2 0.01 0.04 -0.13 -0.04 6.97 6.84 1hpyA4 HIS 14 HE1 0.01 0.02 -0.03 -0.04 7.75 7.72 1hpyA4 LEU 15 H 0.08 0.80 -0.08 -0.55 8.37 8.63 1hpyA4 LEU 15 HA -0.04 -0.01 0.45 -0.75 4.35 4.00 1hpyA4 LEU 15 HB2 0.01 0.16 0.16 -0.04 1.64 1.94 1hpyA4 LEU 15 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 1hpyA4 LEU 15 HG 0.04 -0.03 0.02 -0.04 1.64 1.63 1hpyA4 LEU 15 HD13 0.16 0.04 -0.03 -0.04 0.93 1.06 1hpyA4 LEU 15 HD23 0.03 0.00 -0.13 -0.04 0.89 0.75 1hpyA4 ASN 16 H -0.02 0.39 -0.28 -0.55 8.53 8.08 1hpyA4 ASN 16 HA -0.02 0.11 0.69 -0.75 4.76 4.79 1hpyA4 ASN 16 HB2 -0.02 0.11 0.16 -0.04 2.88 3.09 1hpyA4 ASN 16 HB3 -0.02 -0.05 0.16 -0.04 2.79 2.85 1hpyA4 ASN 16 HD21 -0.02 0.28 0.06 -0.04 7.03 7.31 1hpyA4 ASN 16 HD22 -0.02 -0.05 -0.02 -0.04 7.74 7.60 1hpyA4 SER 17 H -0.06 0.15 -0.30 -0.55 8.46 7.70 1hpyA4 SER 17 HA -0.03 0.15 0.82 -0.75 4.49 4.68 1hpyA4 SER 17 HB2 -0.01 0.07 -0.12 -0.04 3.95 3.84 1hpyA4 SER 17 HB3 -0.02 -0.06 0.10 -0.04 3.93 3.92 1hpyA4 MET 18 H -0.12 0.28 0.30 -0.55 8.47 8.38 1hpyA4 MET 18 HA -0.08 0.05 0.54 -0.75 4.52 4.28 1hpyA4 MET 18 HB2 -0.35 0.00 0.27 -0.04 2.15 2.03 1hpyA4 MET 18 HB3 -0.45 0.02 0.06 -0.04 2.03 1.62 1hpyA4 MET 18 HG2 0.01 -0.01 0.03 -0.04 2.63 2.61 1hpyA4 MET 18 HG3 0.14 0.01 0.05 -0.04 2.56 2.72 1hpyA4 MET 18 HE3 0.15 0.01 0.01 -0.04 2.10 2.22 1hpyA4 GLU 19 H -0.19 0.27 -0.12 -0.55 8.60 8.02 1hpyA4 GLU 19 HA -0.09 0.07 0.52 -0.75 4.29 4.04 1hpyA4 GLU 19 HB2 -0.10 0.04 0.27 -0.04 2.09 2.26 1hpyA4 GLU 19 HB3 -0.02 0.08 0.01 -0.04 1.99 2.02 1hpyA4 GLU 19 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1hpyA4 GLU 19 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.33 1hpyA4 ARG 20 H -0.04 0.08 -0.40 -0.55 8.46 7.54 1hpyA4 ARG 20 HA 0.02 0.07 0.34 -0.75 4.34 4.01 1hpyA4 ARG 20 HB2 -0.02 0.12 0.19 -0.04 1.90 2.14 1hpyA4 ARG 20 HB3 -0.04 -0.01 0.03 -0.04 1.80 1.75 1hpyA4 ARG 20 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 1hpyA4 ARG 20 HG3 -0.03 -0.05 -0.35 -0.04 1.67 1.19 1hpyA4 ARG 20 HD2 -0.04 -0.05 0.02 -0.04 3.22 3.10 1hpyA4 ARG 20 HD3 -0.03 0.17 0.04 -0.04 3.22 3.36 1hpyA4 VAL 21 H -0.00 0.46 -0.02 -0.55 8.24 8.12 1hpyA4 VAL 21 HA 0.05 0.01 0.38 -0.75 4.13 3.83 1hpyA4 VAL 21 HB 0.01 0.04 0.13 -0.04 2.12 2.26 1hpyA4 VAL 21 HG13 -0.02 0.02 0.08 -0.04 0.97 1.02 1hpyA4 VAL 21 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.88 1hpyA4 GLU 22 H 0.02 0.36 -0.57 -0.55 8.60 7.86 1hpyA4 GLU 22 HA 0.04 -0.07 0.39 -0.75 4.29 3.89 1hpyA4 GLU 22 HB2 0.00 0.13 0.26 -0.04 2.09 2.44 1hpyA4 GLU 22 HB3 0.02 -0.04 0.03 -0.04 1.99 1.96 1hpyA4 GLU 22 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 1hpyA4 GLU 22 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.31 1hpyA4 TRP 23 H 0.24 0.52 -0.37 -0.55 7.97 7.81 1hpyA4 TRP 23 HA -0.01 0.01 0.39 -0.75 4.62 4.26 1hpyA4 TRP 23 HB2 -0.02 0.04 0.18 -0.04 3.23 3.39 1hpyA4 TRP 23 HB3 -0.01 0.07 0.21 -0.04 3.23 3.45 1hpyA4 TRP 23 HD1 -0.01 -0.00 0.02 -0.04 7.22 7.19 1hpyA4 TRP 23 HE1 -0.00 -0.02 -0.01 -0.04 10.20 10.13 1hpyA4 TRP 23 HE3 0.00 0.03 -0.61 -0.04 7.59 6.98 1hpyA4 TRP 23 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 1hpyA4 TRP 23 HZ3 0.01 -0.00 -0.04 -0.04 7.13 7.06 1hpyA4 TRP 23 HH2 0.01 -0.00 -0.02 -0.04 7.19 7.14 1hpyA4 LEU 24 H 0.42 0.27 -0.08 -0.55 8.37 8.43 1hpyA4 LEU 24 HA 0.57 0.06 0.45 -0.75 4.35 4.68 1hpyA4 LEU 24 HB2 0.16 0.07 0.21 -0.04 1.64 2.05 1hpyA4 LEU 24 HB3 0.17 -0.01 0.02 -0.04 1.64 1.78 1hpyA4 LEU 24 HG 0.06 -0.02 0.02 -0.04 1.64 1.66 1hpyA4 LEU 24 HD13 0.15 0.01 -0.01 -0.04 0.93 1.04 1hpyA4 LEU 24 HD23 0.09 -0.00 0.01 -0.04 0.89 0.96 1hpyA4 ARG 25 H 0.11 0.94 0.12 -0.55 8.46 9.09 1hpyA4 ARG 25 HA 0.03 0.02 0.41 -0.75 4.34 4.04 1hpyA4 ARG 25 HB2 0.04 -0.00 0.03 -0.04 1.90 1.92 1hpyA4 ARG 25 HB3 0.03 -0.02 0.09 -0.04 1.80 1.86 1hpyA4 ARG 25 HG2 -0.00 0.00 -0.16 -0.04 1.67 1.46 1hpyA4 ARG 25 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 1hpyA4 ARG 25 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1hpyA4 ARG 25 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1hpyA4 LYS 26 H 0.00 0.70 -0.12 -0.55 8.42 8.45 1hpyA4 LYS 26 HA -0.07 -0.05 0.45 -0.75 4.32 3.90 1hpyA4 LYS 26 HB2 -0.04 0.03 0.16 -0.04 1.87 1.97 1hpyA4 LYS 26 HB3 -0.13 0.09 0.04 -0.04 1.79 1.75 1hpyA4 LYS 26 HG2 -0.08 -0.09 0.09 -0.04 1.46 1.34 1hpyA4 LYS 26 HG3 -0.05 -0.03 0.02 -0.04 1.46 1.36 1hpyA4 LYS 26 HD2 -0.07 -0.04 -0.02 -0.04 1.69 1.52 1hpyA4 LYS 26 HD3 -0.10 0.04 -0.04 -0.04 1.68 1.53 1hpyA4 LYS 26 HE2 -0.19 0.05 -0.12 -0.04 2.99 2.68 1hpyA4 LYS 26 HE3 -0.13 -0.02 -0.17 -0.04 2.99 2.63 1hpyA4 LYS 27 H -0.08 0.25 -0.58 -0.55 8.42 7.44 1hpyA4 LYS 27 HA -0.20 -0.03 0.33 -0.75 4.32 3.67 1hpyA4 LYS 27 HB2 -0.09 0.13 0.31 -0.04 1.87 2.18 1hpyA4 LYS 27 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 1hpyA4 LYS 27 HG2 -0.24 -0.09 0.03 -0.04 1.46 1.12 1hpyA4 LYS 27 HG3 -0.23 -0.01 0.08 -0.04 1.46 1.26 1hpyA4 LYS 27 HD2 -0.70 -0.03 -0.01 -0.04 1.69 0.91 1hpyA4 LYS 27 HD3 -2.00 0.09 0.00 -0.04 1.68 -0.27 1hpyA4 LYS 27 HE2 -1.42 -0.05 -0.01 -0.04 2.99 1.47 1hpyA4 LYS 27 HE3 -0.75 -0.03 0.00 -0.04 2.99 2.17 1hpyA4 LEU 28 H -0.05 0.25 -0.32 -0.55 8.37 7.70 1hpyA4 LEU 28 HA -0.19 0.10 0.62 -0.75 4.35 4.12 1hpyA4 LEU 28 HB2 -0.07 0.03 0.11 -0.04 1.64 1.68 1hpyA4 LEU 28 HB3 -0.06 -0.07 0.04 -0.04 1.64 1.51 1hpyA4 LEU 28 HG 0.05 0.01 -0.04 -0.04 1.64 1.62 1hpyA4 LEU 28 HD13 0.04 -0.03 0.01 -0.04 0.93 0.91 1hpyA4 LEU 28 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.91 1hpyA4 GLN 29 H -0.12 0.49 0.11 -0.55 8.47 8.40 1hpyA4 GLN 29 HA -0.14 -0.04 0.40 -0.75 4.36 3.83 1hpyA4 GLN 29 HB2 -0.07 0.13 0.15 -0.04 2.15 2.32 1hpyA4 GLN 29 HB3 -0.07 -0.04 -0.04 -0.04 2.02 1.84 1hpyA4 GLN 29 HG2 -0.04 -0.06 -0.01 -0.04 2.40 2.25 1hpyA4 GLN 29 HG3 -0.06 -0.00 0.07 -0.04 2.39 2.35 1hpyA4 GLN 29 HE21 -0.07 -0.01 -0.02 -0.04 6.97 6.83 1hpyA4 GLN 29 HE22 -0.03 -0.08 0.02 -0.04 7.69 7.57 1hpyA4 ASP 30 H -0.14 0.58 -0.20 -0.55 8.40 8.09 1hpyA4 ASP 30 HA -0.06 0.12 0.78 -0.75 4.63 4.73 1hpyA4 ASP 30 HB2 -0.07 -0.07 0.00 -0.04 2.71 2.53 1hpyA4 ASP 30 HB3 -0.08 0.06 0.05 -0.04 2.70 2.69 1hpyA4 VAL 31 H -0.02 0.06 0.12 -0.55 8.24 7.85 1hpyA4 VAL 31 HA 0.01 -0.07 0.30 -0.75 4.13 3.63 1hpyA4 VAL 31 HB 0.06 0.38 0.18 -0.04 2.12 2.69 1hpyA4 VAL 31 HG13 -0.03 -0.04 0.12 -0.04 0.97 0.98 1hpyA4 VAL 31 HG23 -0.12 -0.00 -0.16 -0.04 0.95 0.63 1hpyA4 HIS 32 H 0.13 0.04 -0.45 -0.55 8.41 7.58 1hpyA4 HIS 32 HA 0.02 0.08 0.85 -0.75 4.63 4.83 1hpyA4 HIS 32 HB2 0.01 0.06 -0.10 -0.04 3.26 3.19 1hpyA4 HIS 32 HB3 0.04 -0.09 -0.12 -0.04 3.20 2.99 1hpyA4 HIS 32 HD2 -0.01 0.15 -0.40 -0.04 6.97 6.67 1hpyA4 HIS 32 HE1 0.03 -0.13 0.03 -0.04 7.75 7.63 1hpyA4 ASN 33 H 0.03 0.03 0.10 -0.55 8.53 8.14 1hpyA4 ASN 33 HA 0.08 0.22 0.88 -0.75 4.76 5.18 1hpyA4 ASN 33 HB2 0.01 -0.10 0.10 -0.04 2.88 2.85 1hpyA4 ASN 33 HB3 0.03 0.05 -0.03 -0.04 2.79 2.81 1hpyA4 ASN 33 HD21 0.02 0.01 -0.01 -0.04 7.03 7.02 1hpyA4 ASN 33 HD22 0.02 -0.03 -0.07 -0.04 7.74 7.62 1hpyA4 PHE 34 H 0.04 -0.01 0.08 -0.55 8.34 7.90 1hpyA4 PHE 34 HA -0.03 0.04 0.19 -0.75 4.62 4.07 1hpyA4 PHE 34 HB2 0.01 -0.02 -0.27 -0.04 3.15 2.83 1hpyA4 PHE 34 HB3 0.00 0.20 0.25 -0.04 3.06 3.48 1hpyA4 PHE 34 HD2 -0.00 0.01 0.02 -0.04 7.28 7.27 1hpyA4 PHE 34 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.34 1hpyA4 PHE 34 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28