============================================================================= 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 8 0.900 0.242 -5.749 7.562 -99.200 -91.000 HIS 13 0.900 8.732 -4.676 -1.483 -99.200 -91.000 TRP 22 1.040 1.595 -1.155 -0.127 -99.200 -91.000 TRP6 22 1.020 1.705 -0.145 -2.290 -99.200 -91.000 HIS 31 0.900 -11.455 5.224 -4.706 -99.200 -91.000 PHE 33 1.000 -7.554 17.833 -3.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwbA6 VAL 1 HA 0.01 -0.22 0.27 -0.75 4.13 3.44 1zwbA6 VAL 1 HB -0.01 0.05 0.05 -0.04 2.12 2.17 1zwbA6 VAL 1 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 1zwbA6 VAL 1 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90 1zwbA6 SER 2 H 0.02 0.02 0.04 -0.55 8.46 7.99 1zwbA6 SER 2 HA 0.01 -0.06 0.41 -0.75 4.49 4.10 1zwbA6 SER 2 HB2 0.00 -0.06 -0.19 -0.04 3.95 3.66 1zwbA6 SER 2 HB3 0.00 0.20 0.32 -0.04 3.93 4.41 1zwbA6 GLU 3 H 0.00 0.64 -0.50 -0.55 8.60 8.19 1zwbA6 GLU 3 HA -0.00 0.09 0.70 -0.75 4.29 4.33 1zwbA6 GLU 3 HB2 -0.00 0.11 0.14 -0.04 2.09 2.30 1zwbA6 GLU 3 HB3 -0.00 -0.02 0.21 -0.04 1.99 2.14 1zwbA6 GLU 3 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.32 1zwbA6 GLU 3 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1zwbA6 ILE 4 H 0.00 0.02 -0.64 -0.55 8.25 7.09 1zwbA6 ILE 4 HA -0.01 -0.07 0.27 -0.75 4.18 3.62 1zwbA6 ILE 4 HB -0.01 0.23 0.15 -0.04 1.89 2.21 1zwbA6 ILE 4 HG12 -0.02 -0.03 -0.51 -0.04 1.49 0.89 1zwbA6 ILE 4 HG13 -0.04 0.00 -0.09 -0.04 1.21 1.04 1zwbA6 ILE 4 HG23 -0.05 -0.02 0.03 -0.04 0.93 0.85 1zwbA6 ILE 4 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.74 1zwbA6 GLN 5 H 0.02 0.03 0.08 -0.55 8.47 8.05 1zwbA6 GLN 5 HA 0.04 -0.09 0.33 -0.75 4.36 3.89 1zwbA6 GLN 5 HB2 0.01 -0.00 -0.28 -0.04 2.15 1.84 1zwbA6 GLN 5 HB3 0.01 0.17 0.14 -0.04 2.02 2.30 1zwbA6 GLN 5 HG2 0.02 -0.12 0.08 -0.04 2.40 2.34 1zwbA6 GLN 5 HG3 0.02 -0.03 0.05 -0.04 2.39 2.39 1zwbA6 GLN 5 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.90 1zwbA6 GLN 5 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1zwbA6 LEU 6 H 0.03 0.09 0.01 -0.55 8.37 7.95 1zwbA6 LEU 6 HA -0.01 -0.01 0.35 -0.75 4.35 3.92 1zwbA6 LEU 6 HB2 -0.00 0.45 0.25 -0.04 1.64 2.30 1zwbA6 LEU 6 HB3 -0.02 -0.07 0.10 -0.04 1.64 1.61 1zwbA6 LEU 6 HG -0.01 -0.09 0.01 -0.04 1.64 1.51 1zwbA6 LEU 6 HD13 0.00 0.00 -0.23 -0.04 0.93 0.66 1zwbA6 LEU 6 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.84 1zwbA6 MET 7 H 0.02 0.75 0.14 -0.55 8.47 8.83 1zwbA6 MET 7 HA 0.02 0.01 0.43 -0.75 4.52 4.23 1zwbA6 MET 7 HB2 0.03 0.02 0.17 -0.04 2.15 2.32 1zwbA6 MET 7 HB3 0.07 0.01 -0.04 -0.04 2.03 2.02 1zwbA6 MET 7 HG2 0.03 -0.13 0.07 -0.04 2.63 2.55 1zwbA6 MET 7 HG3 0.00 0.10 0.03 -0.04 2.56 2.65 1zwbA6 MET 7 HE3 0.05 -0.02 0.04 -0.04 2.10 2.12 1zwbA6 HIS 8 H 0.05 0.09 0.08 -0.55 8.41 8.09 1zwbA6 HIS 8 HA 0.07 -0.00 0.37 -0.75 4.63 4.31 1zwbA6 HIS 8 HB2 0.03 -0.02 -0.27 -0.04 3.26 2.97 1zwbA6 HIS 8 HB3 0.04 0.01 0.17 -0.04 3.20 3.38 1zwbA6 HIS 8 HD2 0.06 0.04 -0.09 -0.04 6.97 6.93 1zwbA6 HIS 8 HE1 0.04 0.02 0.01 -0.04 7.75 7.77 1zwbA6 ASN 9 H 0.13 0.27 -0.76 -0.55 8.53 7.63 1zwbA6 ASN 9 HA 0.12 0.07 0.32 -0.75 4.76 4.52 1zwbA6 ASN 9 HB2 0.05 -0.08 0.01 -0.04 2.88 2.82 1zwbA6 ASN 9 HB3 0.06 0.05 -0.03 -0.04 2.79 2.83 1zwbA6 ASN 9 HD21 0.04 0.04 0.02 -0.04 7.03 7.09 1zwbA6 ASN 9 HD22 0.04 0.05 0.03 -0.04 7.74 7.82 1zwbA6 LEU 10 H 0.03 0.33 -0.19 -0.55 8.37 7.99 1zwbA6 LEU 10 HA 0.13 0.04 0.41 -0.75 4.35 4.17 1zwbA6 LEU 10 HB2 -0.44 0.01 0.01 -0.04 1.64 1.18 1zwbA6 LEU 10 HB3 -0.12 0.16 0.08 -0.04 1.64 1.73 1zwbA6 LEU 10 HG 0.05 -0.16 -0.25 -0.04 1.64 1.23 1zwbA6 LEU 10 HD13 -0.18 0.04 -0.13 -0.04 0.93 0.61 1zwbA6 LEU 10 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.82 1zwbA6 GLY 11 H 0.21 0.07 0.14 -0.55 8.43 8.30 1zwbA6 GLY 11 HA2 -0.33 0.22 0.87 -0.51 4.01 4.26 1zwbA6 GLY 11 HA3 0.23 0.09 0.29 -0.51 4.01 4.12 1zwbA6 LYS 12 H -0.45 0.11 0.09 -0.55 8.42 7.61 1zwbA6 LYS 12 HA -0.84 0.17 0.53 -0.75 4.32 3.43 1zwbA6 LYS 12 HB2 -0.42 -0.04 0.18 -0.04 1.87 1.56 1zwbA6 LYS 12 HB3 -0.34 0.06 0.22 -0.04 1.79 1.68 1zwbA6 LYS 12 HG2 -0.04 0.04 0.04 -0.04 1.46 1.45 1zwbA6 LYS 12 HG3 -0.09 0.05 -0.01 -0.04 1.46 1.38 1zwbA6 LYS 12 HD2 0.31 0.05 -0.03 -0.04 1.69 1.98 1zwbA6 LYS 12 HD3 0.05 -0.17 0.02 -0.04 1.68 1.54 1zwbA6 LYS 12 HE2 0.05 -0.01 0.03 -0.04 2.99 3.02 1zwbA6 LYS 12 HE3 -0.04 0.00 0.05 -0.04 2.99 2.96 1zwbA6 HIS 13 H -0.62 0.45 -0.64 -0.55 8.41 7.06 1zwbA6 HIS 13 HA -0.20 0.09 0.38 -0.75 4.63 4.14 1zwbA6 HIS 13 HB2 -0.12 0.08 -0.07 -0.04 3.26 3.10 1zwbA6 HIS 13 HB3 -0.12 0.07 0.11 -0.04 3.20 3.22 1zwbA6 HIS 13 HD2 -0.08 0.07 -0.06 -0.04 6.97 6.86 1zwbA6 HIS 13 HE1 -0.06 -0.10 0.06 -0.04 7.75 7.61 1zwbA6 LEU 14 H 0.08 -0.01 -0.22 -0.55 8.37 7.68 1zwbA6 LEU 14 HA -0.07 -0.00 0.19 -0.75 4.35 3.72 1zwbA6 LEU 14 HB2 -0.17 0.30 -0.11 -0.04 1.64 1.62 1zwbA6 LEU 14 HB3 -0.08 -0.44 0.15 -0.04 1.64 1.23 1zwbA6 LEU 14 HG -0.49 0.00 -0.14 -0.04 1.64 0.98 1zwbA6 LEU 14 HD13 -0.70 0.08 -0.00 -0.04 0.93 0.27 1zwbA6 LEU 14 HD23 -0.02 -0.02 -0.29 -0.04 0.89 0.52 1zwbA6 ASN 15 H -0.04 -0.22 0.13 -0.55 8.53 7.86 1zwbA6 ASN 15 HA -0.03 0.30 0.68 -0.75 4.76 4.96 1zwbA6 ASN 15 HB2 -0.01 0.04 0.01 -0.04 2.88 2.89 1zwbA6 ASN 15 HB3 -0.03 0.18 -0.01 -0.04 2.79 2.89 1zwbA6 ASN 15 HD21 -0.04 0.20 -0.36 -0.04 7.03 6.79 1zwbA6 ASN 15 HD22 -0.00 -0.14 0.01 -0.04 7.74 7.57 1zwbA6 SER 16 H 0.00 -0.14 0.14 -0.55 8.46 7.92 1zwbA6 SER 16 HA 0.01 0.35 0.82 -0.75 4.49 4.91 1zwbA6 SER 16 HB2 0.01 0.16 -0.09 -0.04 3.95 3.99 1zwbA6 SER 16 HB3 0.01 -0.14 0.21 -0.04 3.93 3.98 1zwbA6 MET 17 H 0.03 0.24 0.19 -0.55 8.47 8.39 1zwbA6 MET 17 HA 0.04 0.16 0.49 -0.75 4.52 4.45 1zwbA6 MET 17 HB2 0.04 0.05 0.17 -0.04 2.15 2.37 1zwbA6 MET 17 HB3 0.06 0.03 0.08 -0.04 2.03 2.15 1zwbA6 MET 17 HG2 0.06 -0.03 0.17 -0.04 2.63 2.78 1zwbA6 MET 17 HG3 0.04 0.05 0.09 -0.04 2.56 2.70 1zwbA6 MET 17 HE3 0.05 0.01 0.03 -0.04 2.10 2.15 1zwbA6 GLU 18 H 0.03 -0.10 -0.29 -0.55 8.60 7.69 1zwbA6 GLU 18 HA -0.06 0.23 0.63 -0.75 4.29 4.34 1zwbA6 GLU 18 HB2 -0.02 -0.12 0.16 -0.04 2.09 2.07 1zwbA6 GLU 18 HB3 -0.06 0.15 0.17 -0.04 1.99 2.20 1zwbA6 GLU 18 HG2 0.04 -0.13 0.13 -0.04 2.34 2.33 1zwbA6 GLU 18 HG3 0.04 -0.06 0.10 -0.04 2.34 2.38 1zwbA6 ARG 19 H 0.00 -0.21 -0.09 -0.55 8.46 7.61 1zwbA6 ARG 19 HA -0.02 0.11 0.34 -0.75 4.34 4.01 1zwbA6 ARG 19 HB2 -0.03 -0.33 -0.07 -0.04 1.90 1.43 1zwbA6 ARG 19 HB3 0.01 0.27 -0.09 -0.04 1.80 1.94 1zwbA6 ARG 19 HG2 -0.06 -0.02 0.03 -0.04 1.67 1.58 1zwbA6 ARG 19 HG3 -0.05 0.16 -0.08 -0.04 1.67 1.65 1zwbA6 ARG 19 HD2 0.04 -0.02 -0.38 -0.04 3.22 2.82 1zwbA6 ARG 19 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 1zwbA6 VAL 20 H 0.05 0.14 -0.61 -0.55 8.24 7.27 1zwbA6 VAL 20 HA 0.09 0.18 0.73 -0.75 4.13 4.37 1zwbA6 VAL 20 HB 0.05 0.03 0.01 -0.04 2.12 2.16 1zwbA6 VAL 20 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.88 1zwbA6 VAL 20 HG23 0.05 -0.02 0.09 -0.04 0.95 1.02 1zwbA6 GLU 21 H 0.06 0.37 -0.03 -0.55 8.60 8.46 1zwbA6 GLU 21 HA 0.05 0.03 0.40 -0.75 4.29 4.01 1zwbA6 GLU 21 HB2 -0.02 0.07 0.25 -0.04 2.09 2.35 1zwbA6 GLU 21 HB3 0.03 -0.01 0.10 -0.04 1.99 2.07 1zwbA6 GLU 21 HG2 0.06 -0.07 0.17 -0.04 2.34 2.45 1zwbA6 GLU 21 HG3 0.08 0.07 0.18 -0.04 2.34 2.63 1zwbA6 TRP 22 H 0.21 0.45 -0.34 -0.55 7.97 7.74 1zwbA6 TRP 22 HA -0.04 0.03 0.40 -0.75 4.62 4.26 1zwbA6 TRP 22 HB2 -0.06 0.09 0.08 -0.04 3.23 3.30 1zwbA6 TRP 22 HB3 -0.03 0.07 0.09 -0.04 3.23 3.32 1zwbA6 TRP 22 HD1 -0.06 0.06 0.05 -0.04 7.22 7.23 1zwbA6 TRP 22 HE1 -0.03 -0.06 -0.01 -0.04 10.20 10.06 1zwbA6 TRP 22 HE3 -0.03 0.04 -0.26 -0.04 7.59 7.31 1zwbA6 TRP 22 HZ2 -0.05 -0.05 -0.15 -0.04 7.44 7.15 1zwbA6 TRP 22 HZ3 -0.03 0.01 -0.07 -0.04 7.13 7.00 1zwbA6 TRP 22 HH2 -0.05 0.01 -0.07 -0.04 7.19 7.04 1zwbA6 LEU 23 H 0.35 0.41 -0.11 -0.55 8.37 8.47 1zwbA6 LEU 23 HA 0.26 -0.02 0.36 -0.75 4.35 4.20 1zwbA6 LEU 23 HB2 0.18 -0.00 0.18 -0.04 1.64 1.95 1zwbA6 LEU 23 HB3 0.14 0.07 0.39 -0.04 1.64 2.20 1zwbA6 LEU 23 HG 0.07 -0.04 0.01 -0.04 1.64 1.64 1zwbA6 LEU 23 HD13 0.06 0.02 -0.24 -0.04 0.93 0.73 1zwbA6 LEU 23 HD23 0.07 -0.01 0.01 -0.04 0.89 0.92 1zwbA6 ARG 24 H 0.07 0.59 -0.45 -0.55 8.46 8.12 1zwbA6 ARG 24 HA 0.03 0.04 0.48 -0.75 4.34 4.14 1zwbA6 ARG 24 HB2 0.04 -0.03 0.03 -0.04 1.90 1.89 1zwbA6 ARG 24 HB3 0.02 0.10 0.16 -0.04 1.80 2.05 1zwbA6 ARG 24 HG2 0.02 -0.03 -0.04 -0.04 1.67 1.58 1zwbA6 ARG 24 HG3 0.02 -0.04 -0.02 -0.04 1.67 1.60 1zwbA6 ARG 24 HD2 -0.00 0.11 -0.10 -0.04 3.22 3.18 1zwbA6 ARG 24 HD3 0.00 -0.03 -0.15 -0.04 3.22 3.00 1zwbA6 LYS 25 H -0.06 0.59 0.07 -0.55 8.42 8.46 1zwbA6 LYS 25 HA -0.07 0.02 0.47 -0.75 4.32 3.98 1zwbA6 LYS 25 HB2 -0.10 0.02 0.17 -0.04 1.87 1.92 1zwbA6 LYS 25 HB3 -0.27 0.05 0.20 -0.04 1.79 1.72 1zwbA6 LYS 25 HG2 -0.15 -0.02 -0.01 -0.04 1.46 1.24 1zwbA6 LYS 25 HG3 -0.18 -0.01 -0.15 -0.04 1.46 1.07 1zwbA6 LYS 25 HD2 -0.06 -0.00 0.07 -0.04 1.69 1.66 1zwbA6 LYS 25 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 1zwbA6 LYS 25 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1zwbA6 LYS 25 HE3 -0.09 0.00 -0.02 -0.04 2.99 2.85 1zwbA6 LYS 26 H -0.29 0.73 -0.06 -0.55 8.42 8.25 1zwbA6 LYS 26 HA -0.30 0.02 0.42 -0.75 4.32 3.70 1zwbA6 LYS 26 HB2 -0.38 0.14 0.05 -0.04 1.87 1.64 1zwbA6 LYS 26 HB3 -0.20 0.01 -0.06 -0.04 1.79 1.50 1zwbA6 LYS 26 HG2 -1.11 -0.02 -0.04 -0.04 1.46 0.25 1zwbA6 LYS 26 HG3 -0.55 -0.02 0.02 -0.04 1.46 0.87 1zwbA6 LYS 26 HD2 -1.05 0.08 0.05 -0.04 1.69 0.72 1zwbA6 LYS 26 HD3 -3.78 -0.05 -0.06 -0.04 1.68 -2.25 1zwbA6 LYS 26 HE2 -1.00 -0.03 -0.04 -0.04 2.99 1.89 1zwbA6 LYS 26 HE3 -0.65 0.00 -0.04 -0.04 2.99 2.27 1zwbA6 LEU 27 H -0.07 0.38 -0.29 -0.55 8.37 7.84 1zwbA6 LEU 27 HA -0.11 0.03 0.38 -0.75 4.35 3.90 1zwbA6 LEU 27 HB2 -0.02 0.07 0.18 -0.04 1.64 1.83 1zwbA6 LEU 27 HB3 0.02 0.08 0.19 -0.04 1.64 1.88 1zwbA6 LEU 27 HG -0.32 0.00 -0.03 -0.04 1.64 1.25 1zwbA6 LEU 27 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 1zwbA6 LEU 27 HD23 0.17 -0.01 -0.06 -0.04 0.89 0.94 1zwbA6 GLN 28 H 0.01 0.48 -0.25 -0.55 8.47 8.16 1zwbA6 GLN 28 HA 0.28 0.01 0.43 -0.75 4.36 4.32 1zwbA6 GLN 28 HB2 0.05 0.06 0.13 -0.04 2.15 2.35 1zwbA6 GLN 28 HB3 -0.00 0.07 0.14 -0.04 2.02 2.19 1zwbA6 GLN 28 HG2 0.00 -0.05 0.01 -0.04 2.40 2.32 1zwbA6 GLN 28 HG3 0.03 -0.02 0.01 -0.04 2.39 2.37 1zwbA6 GLN 28 HE21 0.05 -0.04 0.12 -0.04 6.97 7.05 1zwbA6 GLN 28 HE22 -0.20 -0.01 0.01 -0.04 7.69 7.45 1zwbA6 ASP 29 H -0.05 0.39 -0.35 -0.55 8.40 7.84 1zwbA6 ASP 29 HA -0.02 -0.01 0.49 -0.75 4.63 4.34 1zwbA6 ASP 29 HB2 -0.12 0.13 0.25 -0.04 2.71 2.93 1zwbA6 ASP 29 HB3 -0.08 -0.04 0.00 -0.04 2.70 2.54 1zwbA6 VAL 30 H -0.06 0.45 -0.12 -0.55 8.24 7.96 1zwbA6 VAL 30 HA -0.00 0.13 0.54 -0.75 4.13 4.04 1zwbA6 VAL 30 HB -0.08 0.04 0.09 -0.04 2.12 2.13 1zwbA6 VAL 30 HG13 -0.02 -0.01 0.08 -0.04 0.97 0.97 1zwbA6 VAL 30 HG23 -0.06 0.03 0.00 -0.04 0.95 0.89 1zwbA6 HIS 31 H 0.08 0.15 -0.90 -0.55 8.41 7.21 1zwbA6 HIS 31 HA 0.01 0.09 0.62 -0.75 4.63 4.60 1zwbA6 HIS 31 HB2 -0.01 0.10 0.20 -0.04 3.26 3.51 1zwbA6 HIS 31 HB3 0.00 -0.10 -0.02 -0.04 3.20 3.04 1zwbA6 HIS 31 HD2 -0.01 -0.08 -0.33 -0.04 6.97 6.51 1zwbA6 HIS 31 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 1zwbA6 ASN 32 H 0.12 0.21 -0.00 -0.55 8.53 8.32 1zwbA6 ASN 32 HA 0.08 0.01 0.49 -0.75 4.76 4.59 1zwbA6 ASN 32 HB2 0.08 0.10 0.14 -0.04 2.88 3.16 1zwbA6 ASN 32 HB3 0.15 0.01 -0.04 -0.04 2.79 2.87 1zwbA6 ASN 32 HD21 0.03 0.05 -0.00 -0.04 7.03 7.07 1zwbA6 ASN 32 HD22 0.01 -0.03 -0.00 -0.04 7.74 7.68 1zwbA6 PHE 33 H 0.05 0.06 0.10 -0.55 8.34 8.00 1zwbA6 PHE 33 HA 0.00 -0.07 0.30 -0.75 4.62 4.11 1zwbA6 PHE 33 HB2 -0.00 0.01 -0.43 -0.04 3.15 2.69 1zwbA6 PHE 33 HB3 -0.00 0.08 0.20 -0.04 3.06 3.30 1zwbA6 PHE 33 HD2 -0.00 0.01 0.04 -0.04 7.28 7.28 1zwbA6 PHE 33 HE2 -0.00 -0.01 0.02 -0.04 7.38 7.34 1zwbA6 PHE 33 HZ -0.00 -0.01 0.01 -0.04 7.32 7.28 1zwbA6 VAL 34 H 0.05 0.10 -0.38 -0.55 8.24 7.45 1zwbA6 VAL 34 HA 0.05 0.10 0.70 -0.75 4.13 4.23 1zwbA6 VAL 34 HB 0.04 0.16 0.01 -0.04 2.12 2.29 1zwbA6 VAL 34 HG13 0.02 -0.03 0.11 -0.04 0.97 1.03 1zwbA6 VAL 34 HG23 0.06 0.09 -0.41 -0.04 0.95 0.65 1zwbA6 ALA 35 H -0.04 -0.03 -0.13 -0.55 8.40 7.65 1zwbA6 ALA 35 HA -0.04 -0.12 0.36 -0.75 4.34 3.79 1zwbA6 ALA 35 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 1zwbA6 LEU 36 H -0.03 0.03 0.04 -0.55 8.37 7.87 1zwbA6 LEU 36 HA 0.01 0.28 0.54 -0.75 4.35 4.42 1zwbA6 LEU 36 HB2 -0.02 -0.08 -0.03 -0.04 1.64 1.46 1zwbA6 LEU 36 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 1zwbA6 LEU 36 HG 0.03 0.27 0.00 -0.04 1.64 1.90 1zwbA6 LEU 36 HD13 0.01 -0.01 -0.25 -0.04 0.93 0.65 1zwbA6 LEU 36 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79