============================================================================= 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 6.551 3.924 13.131 -99.200 -91.000 HIS 14 0.900 1.897 -3.220 1.180 -99.200 -91.000 TRP 23 1.040 -1.999 3.845 1.048 -99.200 -91.000 TRP6 23 1.020 -3.459 3.660 2.898 -99.200 -91.000 HIS 32 0.900 -15.205 -4.522 6.510 -99.200 -91.000 PHE 34 1.000 -20.048 -1.911 -1.409 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwaA5 SER 1 HA -0.02 -0.07 0.19 -0.75 4.49 3.85 1zwaA5 SER 1 HB2 -0.02 -0.02 -0.02 -0.04 3.95 3.85 1zwaA5 SER 1 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.88 1zwaA5 VAL 2 H -0.02 0.05 0.10 -0.55 8.24 7.82 1zwaA5 VAL 2 HA -0.01 0.15 0.51 -0.75 4.13 4.02 1zwaA5 VAL 2 HB -0.02 -0.04 0.04 -0.04 2.12 2.07 1zwaA5 VAL 2 HG13 -0.02 0.03 0.04 -0.04 0.97 0.98 1zwaA5 VAL 2 HG23 -0.03 -0.05 0.03 -0.04 0.95 0.86 1zwaA5 SER 3 H -0.01 0.22 0.05 -0.55 8.46 8.17 1zwaA5 SER 3 HA -0.02 0.08 0.87 -0.75 4.49 4.68 1zwaA5 SER 3 HB2 -0.01 0.03 0.17 -0.04 3.95 4.11 1zwaA5 SER 3 HB3 -0.00 0.01 0.11 -0.04 3.93 4.00 1zwaA5 GLU 4 H -0.02 -0.04 -0.06 -0.55 8.60 7.93 1zwaA5 GLU 4 HA 0.00 0.19 0.49 -0.75 4.29 4.22 1zwaA5 GLU 4 HB2 0.00 0.06 0.00 -0.04 2.09 2.11 1zwaA5 GLU 4 HB3 -0.00 0.20 -0.01 -0.04 1.99 2.13 1zwaA5 GLU 4 HG2 -0.02 -0.29 -0.03 -0.04 2.34 1.96 1zwaA5 GLU 4 HG3 -0.01 0.09 -0.05 -0.04 2.34 2.33 1zwaA5 ILE 5 H -0.03 0.09 0.11 -0.55 8.25 7.87 1zwaA5 ILE 5 HA 0.04 0.20 0.59 -0.75 4.18 4.26 1zwaA5 ILE 5 HB -0.11 -0.01 0.10 -0.04 1.89 1.83 1zwaA5 ILE 5 HG12 -0.02 0.08 0.02 -0.04 1.49 1.53 1zwaA5 ILE 5 HG13 -0.00 -0.02 -0.05 -0.04 1.21 1.10 1zwaA5 ILE 5 HG23 -0.26 0.03 -0.00 -0.04 0.93 0.65 1zwaA5 ILE 5 HD13 -0.03 -0.01 0.03 -0.04 0.88 0.83 1zwaA5 GLN 6 H -0.05 -0.03 0.02 -0.55 8.47 7.86 1zwaA5 GLN 6 HA -0.08 0.13 0.46 -0.75 4.36 4.11 1zwaA5 GLN 6 HB2 -0.04 -0.09 0.19 -0.04 2.15 2.16 1zwaA5 GLN 6 HB3 -0.05 0.05 0.16 -0.04 2.02 2.13 1zwaA5 GLN 6 HG2 -0.08 0.07 0.08 -0.04 2.40 2.43 1zwaA5 GLN 6 HG3 -0.06 -0.08 0.11 -0.04 2.39 2.31 1zwaA5 GLN 6 HE21 -0.05 0.28 -0.07 -0.04 6.97 7.08 1zwaA5 GLN 6 HE22 -0.04 -0.08 -0.15 -0.04 7.69 7.39 1zwaA5 LEU 7 H -0.01 -0.08 -0.21 -0.55 8.37 7.52 1zwaA5 LEU 7 HA -0.01 0.48 0.47 -0.75 4.35 4.54 1zwaA5 LEU 7 HB2 0.02 -0.01 -0.04 -0.04 1.64 1.58 1zwaA5 LEU 7 HB3 0.01 -0.05 -0.09 -0.04 1.64 1.47 1zwaA5 LEU 7 HG 0.01 -0.09 -0.18 -0.04 1.64 1.33 1zwaA5 LEU 7 HD13 0.01 0.01 -0.21 -0.04 0.93 0.70 1zwaA5 LEU 7 HD23 0.00 -0.02 -0.27 -0.04 0.89 0.57 1zwaA5 MET 8 H 0.04 0.01 -0.71 -0.55 8.47 7.26 1zwaA5 MET 8 HA 0.02 0.05 0.52 -0.75 4.52 4.36 1zwaA5 MET 8 HB2 0.08 0.16 0.29 -0.04 2.15 2.63 1zwaA5 MET 8 HB3 0.16 0.00 0.01 -0.04 2.03 2.16 1zwaA5 MET 8 HG2 0.03 -0.05 0.02 -0.04 2.63 2.59 1zwaA5 MET 8 HG3 0.01 -0.00 0.07 -0.04 2.56 2.60 1zwaA5 MET 8 HE3 0.02 -0.03 -0.03 -0.04 2.10 2.01 1zwaA5 HIS 9 H 0.21 0.52 0.02 -0.55 8.41 8.61 1zwaA5 HIS 9 HA -0.03 0.05 0.49 -0.75 4.63 4.38 1zwaA5 HIS 9 HB2 -0.04 0.04 0.20 -0.04 3.26 3.42 1zwaA5 HIS 9 HB3 -0.04 -0.02 0.01 -0.04 3.20 3.10 1zwaA5 HIS 9 HD2 -0.02 -0.02 0.04 -0.04 6.97 6.93 1zwaA5 HIS 9 HE1 -0.01 -0.02 -0.00 -0.04 7.75 7.67 1zwaA5 ASN 10 H 0.02 0.51 -0.00 -0.55 8.53 8.51 1zwaA5 ASN 10 HA -0.13 0.03 0.48 -0.75 4.76 4.39 1zwaA5 ASN 10 HB2 -0.11 0.16 -0.02 -0.04 2.88 2.87 1zwaA5 ASN 10 HB3 -0.28 -0.10 -0.06 -0.04 2.79 2.30 1zwaA5 ASN 10 HD21 -0.10 -0.03 -0.60 -0.04 7.03 6.26 1zwaA5 ASN 10 HD22 -0.08 0.11 0.02 -0.04 7.74 7.74 1zwaA5 LEU 11 H -0.02 0.15 -0.30 -0.55 8.37 7.65 1zwaA5 LEU 11 HA -0.01 0.12 0.36 -0.75 4.35 4.07 1zwaA5 LEU 11 HB2 -0.04 0.12 -0.51 -0.04 1.64 1.17 1zwaA5 LEU 11 HB3 -0.03 0.01 0.15 -0.04 1.64 1.72 1zwaA5 LEU 11 HG -0.02 -0.21 0.17 -0.04 1.64 1.54 1zwaA5 LEU 11 HD13 -0.02 0.03 0.07 -0.04 0.93 0.97 1zwaA5 LEU 11 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 1zwaA5 GLY 12 H -0.02 0.11 0.16 -0.55 8.43 8.14 1zwaA5 GLY 12 HA2 -0.03 0.04 0.29 -0.51 4.01 3.80 1zwaA5 GLY 12 HA3 0.07 0.16 0.56 -0.51 4.01 4.30 1zwaA5 LYS 13 H -0.03 0.05 -0.05 -0.55 8.42 7.84 1zwaA5 LYS 13 HA -0.04 0.00 0.26 -0.75 4.32 3.79 1zwaA5 LYS 13 HB2 -0.13 -0.05 -0.33 -0.04 1.87 1.31 1zwaA5 LYS 13 HB3 -0.20 0.08 0.18 -0.04 1.79 1.80 1zwaA5 LYS 13 HG2 -0.06 -0.01 0.06 -0.04 1.46 1.41 1zwaA5 LYS 13 HG3 -0.04 -0.01 0.10 -0.04 1.46 1.47 1zwaA5 LYS 13 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1zwaA5 LYS 13 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 1zwaA5 LYS 13 HE2 -0.06 0.02 -0.02 -0.04 2.99 2.89 1zwaA5 LYS 13 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1zwaA5 HIS 14 H 0.13 0.22 -0.65 -0.55 8.41 7.56 1zwaA5 HIS 14 HA -0.02 0.01 0.25 -0.75 4.63 4.11 1zwaA5 HIS 14 HB2 -0.01 -0.20 0.12 -0.04 3.26 3.14 1zwaA5 HIS 14 HB3 -0.00 0.27 -0.01 -0.04 3.20 3.42 1zwaA5 HIS 14 HD2 0.02 -0.03 -0.04 -0.04 6.97 6.87 1zwaA5 HIS 14 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.70 1zwaA5 LEU 15 H -0.27 0.04 -0.02 -0.55 8.37 7.58 1zwaA5 LEU 15 HA -0.28 -0.23 0.24 -0.75 4.35 3.32 1zwaA5 LEU 15 HB2 -0.06 0.51 -0.35 -0.04 1.64 1.70 1zwaA5 LEU 15 HB3 -0.25 -0.03 -0.14 -0.04 1.64 1.18 1zwaA5 LEU 15 HG -0.58 -0.09 -0.14 -0.04 1.64 0.80 1zwaA5 LEU 15 HD13 -0.24 0.05 -0.16 -0.04 0.93 0.53 1zwaA5 LEU 15 HD23 -0.60 -0.05 -0.32 -0.04 0.89 -0.12 1zwaA5 ASN 16 H -0.14 -0.13 -0.06 -0.55 8.53 7.66 1zwaA5 ASN 16 HA -0.07 0.17 0.51 -0.75 4.76 4.62 1zwaA5 ASN 16 HB2 -0.04 0.08 -0.01 -0.04 2.88 2.86 1zwaA5 ASN 16 HB3 -0.04 0.11 -0.11 -0.04 2.79 2.71 1zwaA5 ASN 16 HD21 -0.05 0.13 -0.38 -0.04 7.03 6.69 1zwaA5 ASN 16 HD22 -0.05 0.04 -0.04 -0.04 7.74 7.64 1zwaA5 SER 17 H -0.06 -0.16 0.10 -0.55 8.46 7.79 1zwaA5 SER 17 HA -0.04 0.27 0.62 -0.75 4.49 4.59 1zwaA5 SER 17 HB2 -0.02 -0.10 0.05 -0.04 3.95 3.84 1zwaA5 SER 17 HB3 -0.01 0.08 0.02 -0.04 3.93 3.98 1zwaA5 MET 18 H -0.02 0.17 0.18 -0.55 8.47 8.26 1zwaA5 MET 18 HA 0.02 0.22 0.50 -0.75 4.52 4.52 1zwaA5 MET 18 HB2 0.00 0.05 0.15 -0.04 2.15 2.31 1zwaA5 MET 18 HB3 0.00 0.01 0.07 -0.04 2.03 2.07 1zwaA5 MET 18 HG2 0.02 -0.03 0.05 -0.04 2.63 2.63 1zwaA5 MET 18 HG3 0.02 0.05 0.06 -0.04 2.56 2.65 1zwaA5 MET 18 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 1zwaA5 GLU 19 H -0.04 -0.05 0.01 -0.55 8.60 7.97 1zwaA5 GLU 19 HA -0.02 0.14 0.44 -0.75 4.29 4.10 1zwaA5 GLU 19 HB2 -0.12 -0.24 0.14 -0.04 2.09 1.83 1zwaA5 GLU 19 HB3 -0.27 0.11 0.07 -0.04 1.99 1.85 1zwaA5 GLU 19 HG2 -0.08 0.08 0.08 -0.04 2.34 2.38 1zwaA5 GLU 19 HG3 -0.06 0.02 0.05 -0.04 2.34 2.31 1zwaA5 ARG 20 H -0.04 0.00 -0.85 -0.55 8.46 7.02 1zwaA5 ARG 20 HA -0.49 0.12 0.45 -0.75 4.34 3.67 1zwaA5 ARG 20 HB2 -0.18 -0.22 -0.16 -0.04 1.90 1.30 1zwaA5 ARG 20 HB3 -0.01 0.16 0.07 -0.04 1.80 1.98 1zwaA5 ARG 20 HG2 -0.12 0.04 0.05 -0.04 1.67 1.60 1zwaA5 ARG 20 HG3 -1.25 0.01 -0.00 -0.04 1.67 0.38 1zwaA5 ARG 20 HD2 -0.53 0.06 -0.09 -0.04 3.22 2.62 1zwaA5 ARG 20 HD3 -0.23 -0.03 -0.16 -0.04 3.22 2.76 1zwaA5 VAL 21 H 0.24 0.09 -0.69 -0.55 8.24 7.33 1zwaA5 VAL 21 HA 0.19 0.21 0.84 -0.75 4.13 4.62 1zwaA5 VAL 21 HB 0.09 0.02 0.01 -0.04 2.12 2.20 1zwaA5 VAL 21 HG13 0.05 -0.03 0.02 -0.04 0.97 0.97 1zwaA5 VAL 21 HG23 0.05 0.00 0.05 -0.04 0.95 1.01 1zwaA5 GLU 22 H 0.16 0.16 0.14 -0.55 8.60 8.51 1zwaA5 GLU 22 HA 0.02 0.14 0.62 -0.75 4.29 4.32 1zwaA5 GLU 22 HB2 0.06 0.01 0.16 -0.04 2.09 2.28 1zwaA5 GLU 22 HB3 0.08 0.06 0.04 -0.04 1.99 2.12 1zwaA5 GLU 22 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 1zwaA5 GLU 22 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 1zwaA5 TRP 23 H 0.38 0.28 0.07 -0.55 7.97 8.15 1zwaA5 TRP 23 HA 0.01 0.09 0.31 -0.75 4.62 4.27 1zwaA5 TRP 23 HB2 0.02 0.08 0.00 -0.04 3.23 3.28 1zwaA5 TRP 23 HB3 -0.07 0.19 0.18 -0.04 3.23 3.49 1zwaA5 TRP 23 HD1 -0.03 -0.20 -0.36 -0.04 7.22 6.60 1zwaA5 TRP 23 HE1 -0.01 0.40 -0.10 -0.04 10.20 10.45 1zwaA5 TRP 23 HE3 0.03 0.02 -0.18 -0.04 7.59 7.42 1zwaA5 TRP 23 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.39 1zwaA5 TRP 23 HZ3 0.02 0.04 -0.07 -0.04 7.13 7.09 1zwaA5 TRP 23 HH2 0.01 0.01 -0.04 -0.04 7.19 7.13 1zwaA5 LEU 24 H -0.91 0.08 -0.64 -0.55 8.37 6.35 1zwaA5 LEU 24 HA -1.15 0.10 0.48 -0.75 4.35 3.03 1zwaA5 LEU 24 HB2 -0.78 0.01 0.02 -0.04 1.64 0.86 1zwaA5 LEU 24 HB3 -1.71 0.02 -0.07 -0.04 1.64 -0.17 1zwaA5 LEU 24 HG -0.26 0.17 -0.06 -0.04 1.64 1.44 1zwaA5 LEU 24 HD13 -0.18 -0.02 -0.21 -0.04 0.93 0.49 1zwaA5 LEU 24 HD23 0.06 0.03 0.03 -0.04 0.89 0.97 1zwaA5 ARG 25 H -0.21 0.20 -0.29 -0.55 8.46 7.61 1zwaA5 ARG 25 HA -0.11 0.04 0.42 -0.75 4.34 3.93 1zwaA5 ARG 25 HB2 -0.05 0.03 0.28 -0.04 1.90 2.12 1zwaA5 ARG 25 HB3 -0.04 -0.01 0.02 -0.04 1.80 1.73 1zwaA5 ARG 25 HG2 -0.03 -0.03 0.06 -0.04 1.67 1.63 1zwaA5 ARG 25 HG3 -0.05 -0.01 0.11 -0.04 1.67 1.68 1zwaA5 ARG 25 HD2 -0.03 -0.04 0.03 -0.04 3.22 3.14 1zwaA5 ARG 25 HD3 -0.07 0.01 0.08 -0.04 3.22 3.20 1zwaA5 LYS 26 H -0.12 0.33 -0.47 -0.55 8.42 7.61 1zwaA5 LYS 26 HA -0.04 0.10 0.69 -0.75 4.32 4.31 1zwaA5 LYS 26 HB2 -0.00 -0.02 -0.04 -0.04 1.87 1.76 1zwaA5 LYS 26 HB3 0.01 0.09 -0.02 -0.04 1.79 1.83 1zwaA5 LYS 26 HG2 0.01 -0.10 0.10 -0.04 1.46 1.42 1zwaA5 LYS 26 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1zwaA5 LYS 26 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 1zwaA5 LYS 26 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 1zwaA5 LYS 26 HE2 0.07 0.01 -0.05 -0.04 2.99 2.98 1zwaA5 LYS 26 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1zwaA5 LYS 27 H -0.24 0.25 -0.46 -0.55 8.42 7.43 1zwaA5 LYS 27 HA -0.10 0.12 0.31 -0.75 4.32 3.90 1zwaA5 LYS 27 HB2 -0.41 0.18 0.21 -0.04 1.87 1.81 1zwaA5 LYS 27 HB3 -0.24 -0.02 -0.09 -0.04 1.79 1.40 1zwaA5 LYS 27 HG2 -0.35 0.03 -0.04 -0.04 1.46 1.05 1zwaA5 LYS 27 HG3 -0.98 0.14 -0.21 -0.04 1.46 0.37 1zwaA5 LYS 27 HD2 -1.07 0.02 -0.05 -0.04 1.69 0.54 1zwaA5 LYS 27 HD3 -3.01 -0.10 -0.09 -0.04 1.68 -1.56 1zwaA5 LYS 27 HE2 -0.46 -0.02 -0.01 -0.04 2.99 2.46 1zwaA5 LYS 27 HE3 -0.53 0.10 0.07 -0.04 2.99 2.59 1zwaA5 LEU 28 H -0.11 0.19 -0.19 -0.55 8.37 7.72 1zwaA5 LEU 28 HA -0.03 0.03 0.37 -0.75 4.35 3.96 1zwaA5 LEU 28 HB2 -0.05 0.02 0.08 -0.04 1.64 1.65 1zwaA5 LEU 28 HB3 -0.01 0.03 0.02 -0.04 1.64 1.64 1zwaA5 LEU 28 HG 0.00 -0.05 0.05 -0.04 1.64 1.60 1zwaA5 LEU 28 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 1zwaA5 LEU 28 HD23 0.07 0.04 -0.14 -0.04 0.89 0.82 1zwaA5 GLN 29 H -0.02 0.05 -0.28 -0.55 8.47 7.68 1zwaA5 GLN 29 HA 0.04 0.26 0.35 -0.75 4.36 4.26 1zwaA5 GLN 29 HB2 0.00 0.06 0.09 -0.04 2.15 2.26 1zwaA5 GLN 29 HB3 0.02 -0.01 -0.00 -0.04 2.02 1.99 1zwaA5 GLN 29 HG2 0.01 -0.02 0.04 -0.04 2.40 2.39 1zwaA5 GLN 29 HG3 0.02 0.03 0.04 -0.04 2.39 2.44 1zwaA5 GLN 29 HE21 -0.00 -0.05 0.02 -0.04 6.97 6.90 1zwaA5 GLN 29 HE22 -0.02 0.18 0.04 -0.04 7.69 7.85 1zwaA5 ASP 30 H -0.00 0.51 -0.43 -0.55 8.40 7.93 1zwaA5 ASP 30 HA 0.00 0.11 0.67 -0.75 4.63 4.66 1zwaA5 ASP 30 HB2 0.03 0.14 0.07 -0.04 2.71 2.91 1zwaA5 ASP 30 HB3 0.03 -0.04 0.13 -0.04 2.70 2.78 1zwaA5 VAL 31 H -0.01 0.24 -0.43 -0.55 8.24 7.48 1zwaA5 VAL 31 HA 0.03 0.16 0.71 -0.75 4.13 4.27 1zwaA5 VAL 31 HB -0.02 0.13 0.18 -0.04 2.12 2.37 1zwaA5 VAL 31 HG13 -0.06 -0.06 0.04 -0.04 0.97 0.85 1zwaA5 VAL 31 HG23 0.00 -0.03 -0.01 -0.04 0.95 0.87 1zwaA5 HIS 32 H -0.03 -0.01 -0.06 -0.55 8.41 7.76 1zwaA5 HIS 32 HA -0.06 0.14 0.42 -0.75 4.63 4.37 1zwaA5 HIS 32 HB2 -0.10 0.04 -0.37 -0.04 3.26 2.79 1zwaA5 HIS 32 HB3 -0.18 -0.09 -0.02 -0.04 3.20 2.87 1zwaA5 HIS 32 HD2 -0.07 -0.03 -0.06 -0.04 6.97 6.76 1zwaA5 HIS 32 HE1 -0.02 -0.02 0.03 -0.04 7.75 7.70 1zwaA5 ASN 33 H -0.20 -0.07 0.15 -0.55 8.53 7.86 1zwaA5 ASN 33 HA -0.06 0.24 0.85 -0.75 4.76 5.03 1zwaA5 ASN 33 HB2 -0.26 0.02 -0.04 -0.04 2.88 2.56 1zwaA5 ASN 33 HB3 -0.05 0.06 0.05 -0.04 2.79 2.81 1zwaA5 ASN 33 HD21 -2.02 -0.07 0.08 -0.04 7.03 4.98 1zwaA5 ASN 33 HD22 -0.57 0.05 0.01 -0.04 7.74 7.19 1zwaA5 PHE 34 H -0.71 -0.06 0.12 -0.55 8.34 7.14 1zwaA5 PHE 34 HA 0.01 0.30 0.57 -0.75 4.62 4.74 1zwaA5 PHE 34 HB2 0.00 0.00 0.07 -0.04 3.15 3.18 1zwaA5 PHE 34 HB3 0.01 0.10 -0.04 -0.04 3.06 3.09 1zwaA5 PHE 34 HD2 0.01 0.05 -0.09 -0.04 7.28 7.22 1zwaA5 PHE 34 HE2 0.01 0.02 -0.01 -0.04 7.38 7.35 1zwaA5 PHE 34 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29