============================================================================= 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 11.344 -0.465 2.195 -99.200 -91.000 HIS 14 0.900 4.955 -1.784 7.062 -99.200 -91.000 TRP 23 1.040 -1.630 3.726 0.880 -99.200 -91.000 TRP6 23 1.020 -2.830 3.105 2.817 -99.200 -91.000 HIS 32 0.900 -17.018 4.727 -2.757 -99.200 -91.000 PHE 34 1.000 -17.481 -2.400 -8.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwaA9 SER 1 HA 0.00 -0.07 0.19 -0.75 4.49 3.86 1zwaA9 SER 1 HB2 0.01 0.00 0.00 -0.04 3.95 3.92 1zwaA9 SER 1 HB3 0.01 -0.01 0.05 -0.04 3.93 3.93 1zwaA9 VAL 2 H 0.01 0.05 0.11 -0.55 8.24 7.86 1zwaA9 VAL 2 HA 0.00 0.11 0.51 -0.75 4.13 4.00 1zwaA9 VAL 2 HB 0.00 -0.18 0.14 -0.04 2.12 2.04 1zwaA9 VAL 2 HG13 0.00 0.03 0.06 -0.04 0.97 1.03 1zwaA9 VAL 2 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1zwaA9 SER 3 H -0.00 0.14 0.20 -0.55 8.46 8.25 1zwaA9 SER 3 HA -0.00 0.19 0.83 -0.75 4.49 4.75 1zwaA9 SER 3 HB2 -0.00 0.17 -0.08 -0.04 3.95 4.00 1zwaA9 SER 3 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 1zwaA9 GLU 4 H -0.00 0.11 0.08 -0.55 8.60 8.23 1zwaA9 GLU 4 HA -0.01 0.15 0.49 -0.75 4.29 4.16 1zwaA9 GLU 4 HB2 -0.00 0.09 0.08 -0.04 2.09 2.22 1zwaA9 GLU 4 HB3 -0.00 0.01 0.14 -0.04 1.99 2.10 1zwaA9 GLU 4 HG2 0.00 0.07 -0.14 -0.04 2.34 2.23 1zwaA9 GLU 4 HG3 0.00 0.09 -0.00 -0.04 2.34 2.39 1zwaA9 ILE 5 H 0.00 0.08 -0.13 -0.55 8.25 7.66 1zwaA9 ILE 5 HA 0.01 0.13 0.44 -0.75 4.18 4.01 1zwaA9 ILE 5 HB 0.06 0.07 0.01 -0.04 1.89 1.99 1zwaA9 ILE 5 HG12 0.03 0.05 -0.02 -0.04 1.49 1.50 1zwaA9 ILE 5 HG13 0.02 -0.23 -0.03 -0.04 1.21 0.94 1zwaA9 ILE 5 HG23 0.02 0.01 0.01 -0.04 0.93 0.92 1zwaA9 ILE 5 HD13 0.08 0.04 -0.17 -0.04 0.88 0.80 1zwaA9 GLN 6 H -0.02 -0.00 -0.42 -0.55 8.47 7.48 1zwaA9 GLN 6 HA -0.32 0.09 0.40 -0.75 4.36 3.78 1zwaA9 GLN 6 HB2 0.01 0.01 0.10 -0.04 2.15 2.24 1zwaA9 GLN 6 HB3 -0.07 0.09 0.13 -0.04 2.02 2.13 1zwaA9 GLN 6 HG2 -0.24 -0.00 -0.00 -0.04 2.40 2.11 1zwaA9 GLN 6 HG3 0.09 0.02 0.02 -0.04 2.39 2.48 1zwaA9 GLN 6 HE21 -0.12 0.03 -0.26 -0.04 6.97 6.59 1zwaA9 GLN 6 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.54 1zwaA9 LEU 7 H -0.10 0.49 -0.14 -0.55 8.37 8.07 1zwaA9 LEU 7 HA -0.13 0.06 0.37 -0.75 4.35 3.89 1zwaA9 LEU 7 HB2 -0.04 0.08 0.18 -0.04 1.64 1.81 1zwaA9 LEU 7 HB3 -0.03 0.01 -0.06 -0.04 1.64 1.52 1zwaA9 LEU 7 HG -0.02 -0.03 0.01 -0.04 1.64 1.57 1zwaA9 LEU 7 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1zwaA9 LEU 7 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.82 1zwaA9 MET 8 H -0.08 0.29 -0.37 -0.55 8.47 7.77 1zwaA9 MET 8 HA -0.00 0.00 0.35 -0.75 4.52 4.12 1zwaA9 MET 8 HB2 -0.00 0.01 0.22 -0.04 2.15 2.34 1zwaA9 MET 8 HB3 0.02 -0.02 -0.00 -0.04 2.03 1.98 1zwaA9 MET 8 HG2 0.01 -0.03 0.02 -0.04 2.63 2.59 1zwaA9 MET 8 HG3 -0.01 0.07 0.06 -0.04 2.56 2.64 1zwaA9 MET 8 HE3 0.00 0.00 -0.08 -0.04 2.10 1.98 1zwaA9 HIS 9 H -0.08 0.53 -0.08 -0.55 8.41 8.23 1zwaA9 HIS 9 HA -0.11 0.03 0.52 -0.75 4.63 4.31 1zwaA9 HIS 9 HB2 -0.12 -0.04 0.11 -0.04 3.26 3.17 1zwaA9 HIS 9 HB3 -0.06 -0.04 0.12 -0.04 3.20 3.18 1zwaA9 HIS 9 HD2 -0.03 -0.05 -0.11 -0.04 6.97 6.74 1zwaA9 HIS 9 HE1 -0.04 -0.06 -0.02 -0.04 7.75 7.59 1zwaA9 ASN 10 H -0.45 0.37 -0.34 -0.55 8.53 7.57 1zwaA9 ASN 10 HA 0.02 0.29 0.80 -0.75 4.76 5.11 1zwaA9 ASN 10 HB2 -0.26 0.14 0.19 -0.04 2.88 2.91 1zwaA9 ASN 10 HB3 -0.07 -0.20 0.20 -0.04 2.79 2.68 1zwaA9 ASN 10 HD21 -0.14 -0.05 -0.06 -0.04 7.03 6.74 1zwaA9 ASN 10 HD22 0.09 -0.04 -0.03 -0.04 7.74 7.72 1zwaA9 LEU 11 H 0.14 0.36 -0.56 -0.55 8.37 7.76 1zwaA9 LEU 11 HA 0.05 0.04 0.47 -0.75 4.35 4.16 1zwaA9 LEU 11 HB2 0.17 0.31 0.15 -0.04 1.64 2.23 1zwaA9 LEU 11 HB3 0.12 -0.15 0.06 -0.04 1.64 1.62 1zwaA9 LEU 11 HG 0.05 -0.04 0.13 -0.04 1.64 1.74 1zwaA9 LEU 11 HD13 0.06 0.02 0.06 -0.04 0.93 1.03 1zwaA9 LEU 11 HD23 0.00 -0.05 -0.01 -0.04 0.89 0.80 1zwaA9 GLY 12 H 0.07 0.13 0.14 -0.55 8.43 8.23 1zwaA9 GLY 12 HA2 -0.01 0.01 0.24 -0.51 4.01 3.73 1zwaA9 GLY 12 HA3 0.28 -0.00 0.28 -0.51 4.01 4.06 1zwaA9 LYS 13 H -0.14 0.02 -0.44 -0.55 8.42 7.31 1zwaA9 LYS 13 HA -0.25 0.03 0.39 -0.75 4.32 3.73 1zwaA9 LYS 13 HB2 -0.49 -0.01 0.03 -0.04 1.87 1.36 1zwaA9 LYS 13 HB3 -0.39 0.02 -0.03 -0.04 1.79 1.35 1zwaA9 LYS 13 HG2 -0.07 0.02 0.01 -0.04 1.46 1.38 1zwaA9 LYS 13 HG3 -0.08 -0.05 -0.00 -0.04 1.46 1.29 1zwaA9 LYS 13 HD2 -0.12 0.00 -0.00 -0.04 1.69 1.52 1zwaA9 LYS 13 HD3 -0.13 0.02 -0.00 -0.04 1.68 1.52 1zwaA9 LYS 13 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1zwaA9 LYS 13 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1zwaA9 HIS 14 H -0.17 0.52 -0.21 -0.55 8.41 8.01 1zwaA9 HIS 14 HA -0.18 0.02 0.66 -0.75 4.63 4.38 1zwaA9 HIS 14 HB2 -0.05 0.02 0.01 -0.04 3.26 3.20 1zwaA9 HIS 14 HB3 -0.07 0.01 -0.02 -0.04 3.20 3.08 1zwaA9 HIS 14 HD2 -0.03 -0.01 -0.03 -0.04 6.97 6.85 1zwaA9 HIS 14 HE1 -0.00 -0.00 0.08 -0.04 7.75 7.78 1zwaA9 LEU 15 H -0.12 0.10 -0.12 -0.55 8.37 7.68 1zwaA9 LEU 15 HA 0.00 0.19 0.73 -0.75 4.35 4.52 1zwaA9 LEU 15 HB2 -0.12 -0.39 -0.18 -0.04 1.64 0.91 1zwaA9 LEU 15 HB3 -0.06 0.10 -0.09 -0.04 1.64 1.56 1zwaA9 LEU 15 HG -0.14 0.38 -1.25 -0.04 1.64 0.60 1zwaA9 LEU 15 HD13 -0.70 -0.02 -0.25 -0.04 0.93 -0.07 1zwaA9 LEU 15 HD23 -0.07 -0.07 -0.42 -0.04 0.89 0.29 1zwaA9 ASN 16 H -0.11 0.12 -0.10 -0.55 8.53 7.90 1zwaA9 ASN 16 HA -0.03 0.15 0.36 -0.75 4.76 4.48 1zwaA9 ASN 16 HB2 -0.00 -0.04 0.17 -0.04 2.88 2.97 1zwaA9 ASN 16 HB3 0.00 0.29 0.24 -0.04 2.79 3.28 1zwaA9 ASN 16 HD21 0.04 0.30 -0.21 -0.04 7.03 7.11 1zwaA9 ASN 16 HD22 0.01 -0.01 -0.10 -0.04 7.74 7.60 1zwaA9 SER 17 H 0.00 0.00 0.12 -0.55 8.46 8.04 1zwaA9 SER 17 HA 0.02 0.33 0.87 -0.75 4.49 4.96 1zwaA9 SER 17 HB2 0.03 0.08 -0.00 -0.04 3.95 4.01 1zwaA9 SER 17 HB3 0.01 0.09 -0.02 -0.04 3.93 3.97 1zwaA9 MET 18 H 0.02 0.07 0.15 -0.55 8.47 8.17 1zwaA9 MET 18 HA 0.05 0.20 0.49 -0.75 4.52 4.52 1zwaA9 MET 18 HB2 0.02 0.01 0.14 -0.04 2.15 2.29 1zwaA9 MET 18 HB3 0.03 0.03 0.05 -0.04 2.03 2.10 1zwaA9 MET 18 HG2 0.04 -0.01 0.03 -0.04 2.63 2.65 1zwaA9 MET 18 HG3 0.03 0.04 0.03 -0.04 2.56 2.62 1zwaA9 MET 18 HE3 0.02 0.01 -0.00 -0.04 2.10 2.09 1zwaA9 GLU 19 H 0.02 0.05 -0.02 -0.55 8.60 8.10 1zwaA9 GLU 19 HA 0.05 0.10 0.41 -0.75 4.29 4.10 1zwaA9 GLU 19 HB2 -0.02 -0.12 -0.01 -0.04 2.09 1.89 1zwaA9 GLU 19 HB3 -0.02 0.23 0.03 -0.04 1.99 2.18 1zwaA9 GLU 19 HG2 0.01 -0.09 0.02 -0.04 2.34 2.23 1zwaA9 GLU 19 HG3 -0.02 0.06 -0.00 -0.04 2.34 2.34 1zwaA9 ARG 20 H 0.01 -0.08 -0.92 -0.55 8.46 6.92 1zwaA9 ARG 20 HA -0.47 0.13 0.45 -0.75 4.34 3.69 1zwaA9 ARG 20 HB2 -0.20 -0.40 -0.18 -0.04 1.90 1.08 1zwaA9 ARG 20 HB3 -0.01 0.17 -0.04 -0.04 1.80 1.88 1zwaA9 ARG 20 HG2 0.01 -0.01 0.11 -0.04 1.67 1.74 1zwaA9 ARG 20 HG3 -1.22 0.07 -0.01 -0.04 1.67 0.48 1zwaA9 ARG 20 HD2 -0.27 0.03 0.03 -0.04 3.22 2.96 1zwaA9 ARG 20 HD3 -0.25 -0.10 0.03 -0.04 3.22 2.86 1zwaA9 VAL 21 H 0.30 0.12 -0.73 -0.55 8.24 7.38 1zwaA9 VAL 21 HA 0.21 0.18 0.82 -0.75 4.13 4.59 1zwaA9 VAL 21 HB 0.11 0.15 0.07 -0.04 2.12 2.41 1zwaA9 VAL 21 HG13 0.07 -0.05 0.02 -0.04 0.97 0.98 1zwaA9 VAL 21 HG23 0.06 -0.01 0.05 -0.04 0.95 1.01 1zwaA9 GLU 22 H 0.19 0.21 0.15 -0.55 8.60 8.61 1zwaA9 GLU 22 HA 0.02 0.15 0.63 -0.75 4.29 4.33 1zwaA9 GLU 22 HB2 0.09 0.04 0.18 -0.04 2.09 2.36 1zwaA9 GLU 22 HB3 0.09 0.05 0.01 -0.04 1.99 2.10 1zwaA9 GLU 22 HG2 0.03 0.02 0.04 -0.04 2.34 2.39 1zwaA9 GLU 22 HG3 0.04 0.02 0.02 -0.04 2.34 2.37 1zwaA9 TRP 23 H 0.40 0.25 0.09 -0.55 7.97 8.16 1zwaA9 TRP 23 HA -0.00 0.06 0.39 -0.75 4.62 4.31 1zwaA9 TRP 23 HB2 -0.00 -0.07 0.12 -0.04 3.23 3.24 1zwaA9 TRP 23 HB3 0.00 0.26 0.22 -0.04 3.23 3.66 1zwaA9 TRP 23 HD1 0.00 -0.18 -0.38 -0.04 7.22 6.63 1zwaA9 TRP 23 HE1 0.00 0.38 -0.15 -0.04 10.20 10.39 1zwaA9 TRP 23 HE3 -0.01 -0.15 -0.14 -0.04 7.59 7.25 1zwaA9 TRP 23 HZ2 -0.00 0.02 -0.02 -0.04 7.44 7.40 1zwaA9 TRP 23 HZ3 -0.02 -0.04 -0.14 -0.04 7.13 6.89 1zwaA9 TRP 23 HH2 -0.01 -0.00 -0.04 -0.04 7.19 7.10 1zwaA9 LEU 24 H -0.95 0.13 -0.64 -0.55 8.37 6.36 1zwaA9 LEU 24 HA -1.36 0.03 0.46 -0.75 4.35 2.72 1zwaA9 LEU 24 HB2 -0.76 0.00 0.03 -0.04 1.64 0.87 1zwaA9 LEU 24 HB3 -1.52 0.04 -0.07 -0.04 1.64 0.05 1zwaA9 LEU 24 HG -0.26 0.18 -0.07 -0.04 1.64 1.45 1zwaA9 LEU 24 HD13 -0.19 -0.02 -0.23 -0.04 0.93 0.46 1zwaA9 LEU 24 HD23 0.08 0.03 0.03 -0.04 0.89 0.99 1zwaA9 ARG 25 H -0.24 0.29 -0.29 -0.55 8.46 7.67 1zwaA9 ARG 25 HA -0.14 0.04 0.37 -0.75 4.34 3.85 1zwaA9 ARG 25 HB2 -0.06 0.15 0.20 -0.04 1.90 2.14 1zwaA9 ARG 25 HB3 -0.05 -0.01 0.10 -0.04 1.80 1.80 1zwaA9 ARG 25 HG2 -0.07 -0.02 0.06 -0.04 1.67 1.60 1zwaA9 ARG 25 HG3 -0.07 0.14 0.13 -0.04 1.67 1.83 1zwaA9 ARG 25 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.19 1zwaA9 ARG 25 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 1zwaA9 LYS 26 H -0.20 0.17 -0.74 -0.55 8.42 7.11 1zwaA9 LYS 26 HA -0.06 0.19 0.79 -0.75 4.32 4.48 1zwaA9 LYS 26 HB2 -0.04 0.09 0.13 -0.04 1.87 2.00 1zwaA9 LYS 26 HB3 -0.03 -0.01 -0.02 -0.04 1.79 1.69 1zwaA9 LYS 26 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 1zwaA9 LYS 26 HG3 -0.03 0.04 -0.17 -0.04 1.46 1.26 1zwaA9 LYS 26 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1zwaA9 LYS 26 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1zwaA9 LYS 26 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 1zwaA9 LYS 26 HE3 -0.02 0.09 -0.11 -0.04 2.99 2.91 1zwaA9 LYS 27 H -0.22 0.46 0.18 -0.55 8.42 8.29 1zwaA9 LYS 27 HA -0.09 0.04 0.38 -0.75 4.32 3.90 1zwaA9 LYS 27 HB2 -0.21 0.02 -0.02 -0.04 1.87 1.61 1zwaA9 LYS 27 HB3 -0.09 -0.00 0.10 -0.04 1.79 1.76 1zwaA9 LYS 27 HG2 -0.67 0.14 -0.04 -0.04 1.46 0.85 1zwaA9 LYS 27 HG3 -0.64 -0.11 0.33 -0.04 1.46 1.00 1zwaA9 LYS 27 HD2 -0.78 0.02 -0.05 -0.04 1.69 0.84 1zwaA9 LYS 27 HD3 -3.27 -0.04 -0.10 -0.04 1.68 -1.77 1zwaA9 LYS 27 HE2 -0.57 0.01 -0.01 -0.04 2.99 2.38 1zwaA9 LYS 27 HE3 -0.56 0.06 0.10 -0.04 2.99 2.54 1zwaA9 LEU 28 H -0.28 0.51 -0.14 -0.55 8.37 7.92 1zwaA9 LEU 28 HA -0.11 0.02 0.43 -0.75 4.35 3.93 1zwaA9 LEU 28 HB2 -0.22 0.02 0.10 -0.04 1.64 1.50 1zwaA9 LEU 28 HB3 -0.15 0.05 -0.01 -0.04 1.64 1.49 1zwaA9 LEU 28 HG -0.08 -0.05 0.06 -0.04 1.64 1.53 1zwaA9 LEU 28 HD13 -0.11 -0.00 -0.02 -0.04 0.93 0.74 1zwaA9 LEU 28 HD23 -0.14 -0.00 -0.17 -0.04 0.89 0.53 1zwaA9 GLN 29 H -0.10 0.16 -0.53 -0.55 8.47 7.45 1zwaA9 GLN 29 HA 0.00 -0.06 0.20 -0.75 4.36 3.74 1zwaA9 GLN 29 HB2 -0.04 0.18 0.12 -0.04 2.15 2.37 1zwaA9 GLN 29 HB3 -0.05 0.07 0.09 -0.04 2.02 2.09 1zwaA9 GLN 29 HG2 0.00 -0.20 -0.21 -0.04 2.40 1.95 1zwaA9 GLN 29 HG3 0.03 0.08 -0.00 -0.04 2.39 2.46 1zwaA9 GLN 29 HE21 0.02 -0.02 0.00 -0.04 6.97 6.94 1zwaA9 GLN 29 HE22 -0.00 -0.07 -0.02 -0.04 7.69 7.56 1zwaA9 ASP 30 H -0.07 0.49 -0.32 -0.55 8.40 7.95 1zwaA9 ASP 30 HA -0.09 0.06 0.38 -0.75 4.63 4.23 1zwaA9 ASP 30 HB2 -0.05 0.10 0.13 -0.04 2.71 2.84 1zwaA9 ASP 30 HB3 -0.05 -0.05 0.03 -0.04 2.70 2.58 1zwaA9 VAL 31 H -0.05 0.36 -0.16 -0.55 8.24 7.84 1zwaA9 VAL 31 HA -0.04 0.04 0.48 -0.75 4.13 3.86 1zwaA9 VAL 31 HB -0.01 0.06 0.16 -0.04 2.12 2.29 1zwaA9 VAL 31 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.86 1zwaA9 VAL 31 HG23 -0.03 0.03 0.05 -0.04 0.95 0.96 1zwaA9 HIS 32 H 0.05 0.66 -0.06 -0.55 8.41 8.52 1zwaA9 HIS 32 HA -0.03 0.04 0.45 -0.75 4.63 4.34 1zwaA9 HIS 32 HB2 -0.04 0.07 0.07 -0.04 3.26 3.32 1zwaA9 HIS 32 HB3 -0.03 -0.07 -0.05 -0.04 3.20 3.01 1zwaA9 HIS 32 HD2 0.04 -0.12 0.06 -0.04 6.97 6.91 1zwaA9 HIS 32 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.70 1zwaA9 ASN 33 H -0.08 0.22 -0.92 -0.55 8.53 7.20 1zwaA9 ASN 33 HA -0.30 0.04 0.35 -0.75 4.76 4.09 1zwaA9 ASN 33 HB2 -0.17 0.00 -0.30 -0.04 2.88 2.37 1zwaA9 ASN 33 HB3 -0.20 -0.05 0.23 -0.04 2.79 2.73 1zwaA9 ASN 33 HD21 -1.56 0.02 -0.14 -0.04 7.03 5.32 1zwaA9 ASN 33 HD22 -0.42 -0.06 -0.01 -0.04 7.74 7.21 1zwaA9 PHE 34 H 0.07 0.52 -0.23 -0.55 8.34 8.15 1zwaA9 PHE 34 HA 0.02 0.19 0.63 -0.75 4.62 4.71 1zwaA9 PHE 34 HB2 0.04 0.02 0.05 -0.04 3.15 3.23 1zwaA9 PHE 34 HB3 0.02 -0.04 0.05 -0.04 3.06 3.05 1zwaA9 PHE 34 HD2 0.00 0.00 -0.01 -0.04 7.28 7.23 1zwaA9 PHE 34 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.28 1zwaA9 PHE 34 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21