============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 10 0.840 -6.527 -2.832 -4.227 -99.200 -91.000 HIS 13 0.900 5.320 -0.449 -7.730 -99.200 -91.000 PHE 19 1.000 -0.356 -3.889 1.991 -99.200 -91.000 HIS 28 0.900 3.680 -1.607 2.118 -99.200 -91.000 HIS 32 0.900 8.038 0.000 0.005 -99.200 -91.000 TRP 36 1.040 1.693 12.559 -4.795 -99.200 -91.000 TRP6 36 1.020 -0.096 14.063 -5.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elvA5 GLY 1 HA2 -0.01 -0.00 0.19 -0.51 4.01 3.68 2elvA5 GLY 1 HA3 -0.01 -0.05 0.16 -0.51 4.01 3.60 2elvA5 SER 2 H -0.01 0.17 0.01 -0.55 8.46 8.08 2elvA5 SER 2 HA -0.01 0.16 0.89 -0.75 4.49 4.78 2elvA5 SER 2 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 2elvA5 SER 2 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 2elvA5 SER 3 H -0.01 0.33 -0.10 -0.55 8.46 8.13 2elvA5 SER 3 HA -0.02 0.20 0.84 -0.75 4.49 4.77 2elvA5 SER 3 HB2 -0.02 0.06 0.02 -0.04 3.95 3.97 2elvA5 SER 3 HB3 -0.02 -0.02 0.16 -0.04 3.93 4.00 2elvA5 GLY 4 H -0.01 0.13 -0.26 -0.55 8.43 7.74 2elvA5 GLY 4 HA2 -0.01 0.19 0.63 -0.51 4.01 4.32 2elvA5 GLY 4 HA3 -0.01 -0.00 0.37 -0.51 4.01 3.85 2elvA5 SER 5 H -0.01 0.46 -0.35 -0.55 8.46 8.01 2elvA5 SER 5 HA -0.01 0.17 0.85 -0.75 4.49 4.75 2elvA5 SER 5 HB2 -0.01 -0.04 -0.21 -0.04 3.95 3.66 2elvA5 SER 5 HB3 -0.01 0.08 -0.08 -0.04 3.93 3.88 2elvA5 SER 6 H -0.01 0.10 0.13 -0.55 8.46 8.14 2elvA5 SER 6 HA -0.01 0.15 0.58 -0.75 4.49 4.46 2elvA5 SER 6 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.02 2elvA5 SER 6 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.89 2elvA5 GLY 7 H -0.01 0.17 0.02 -0.55 8.43 8.07 2elvA5 GLY 7 HA2 0.01 -0.02 0.35 -0.51 4.01 3.83 2elvA5 GLY 7 HA3 0.00 0.22 0.81 -0.51 4.01 4.53 2elvA5 LEU 8 H -0.00 0.26 -0.13 -0.55 8.37 7.95 2elvA5 LEU 8 HA 0.04 0.12 0.79 -0.75 4.35 4.54 2elvA5 LEU 8 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 2elvA5 LEU 8 HB3 0.01 0.08 -0.07 -0.04 1.64 1.61 2elvA5 LEU 8 HG -0.01 -0.05 -0.16 -0.04 1.64 1.37 2elvA5 LEU 8 HD13 -0.06 0.02 -0.10 -0.04 0.93 0.75 2elvA5 LEU 8 HD23 -0.01 0.04 -0.47 -0.04 0.89 0.41 2elvA5 LEU 9 H 0.04 0.19 0.38 -0.55 8.37 8.43 2elvA5 LEU 9 HA -0.08 0.22 0.92 -0.75 4.35 4.65 2elvA5 LEU 9 HB2 -0.18 0.05 0.14 -0.04 1.64 1.60 2elvA5 LEU 9 HB3 -0.39 -0.03 -0.02 -0.04 1.64 1.16 2elvA5 LEU 9 HG -0.06 -0.03 -0.24 -0.04 1.64 1.27 2elvA5 LEU 9 HD13 -0.08 -0.00 0.00 -0.04 0.93 0.81 2elvA5 LEU 9 HD23 -0.10 -0.00 0.02 -0.04 0.89 0.77 2elvA5 TYR 10 H 0.13 0.11 0.11 -0.55 8.29 8.09 2elvA5 TYR 10 HA 0.07 0.18 0.72 -0.75 4.56 4.77 2elvA5 TYR 10 HB2 0.13 -0.08 -0.20 -0.04 3.06 2.87 2elvA5 TYR 10 HB3 0.10 0.03 -0.11 -0.04 2.98 2.97 2elvA5 TYR 10 HD2 0.05 0.05 -0.34 -0.04 7.15 6.87 2elvA5 TYR 10 HE2 0.02 0.02 0.02 -0.04 6.85 6.87 2elvA5 ASP 11 H 0.21 0.22 0.15 -0.55 8.40 8.43 2elvA5 ASP 11 HA 0.14 0.15 0.97 -0.75 4.63 5.14 2elvA5 ASP 11 HB2 0.07 0.18 0.01 -0.04 2.71 2.92 2elvA5 ASP 11 HB3 0.06 0.03 -0.20 -0.04 2.70 2.55 2elvA5 CYS 12 H 0.15 0.69 0.02 -0.55 8.50 8.81 2elvA5 CYS 12 HA 0.23 0.12 0.61 -0.75 4.58 4.79 2elvA5 CYS 12 HB2 0.38 0.09 -0.01 -0.04 2.97 3.39 2elvA5 CYS 12 HB3 0.20 -0.30 0.16 -0.04 2.97 2.99 2elvA5 HIS 13 H 0.13 0.21 0.15 -0.55 8.41 8.36 2elvA5 HIS 13 HA 0.04 0.22 0.69 -0.75 4.63 4.83 2elvA5 HIS 13 HB2 0.03 0.05 0.19 -0.04 3.26 3.49 2elvA5 HIS 13 HB3 0.06 0.04 0.08 -0.04 3.20 3.33 2elvA5 HIS 13 HD2 0.08 -0.00 0.08 -0.04 6.97 7.08 2elvA5 HIS 13 HE1 0.03 0.02 0.00 -0.04 7.75 7.76 2elvA5 ILE 14 H -0.05 -0.12 -0.59 -0.55 8.25 6.95 2elvA5 ILE 14 HA -0.21 0.30 0.94 -0.75 4.18 4.46 2elvA5 ILE 14 HB -0.60 -0.12 0.08 -0.04 1.89 1.20 2elvA5 ILE 14 HG12 -0.66 -0.22 -0.36 -0.04 1.49 0.21 2elvA5 ILE 14 HG13 -0.31 0.05 -0.02 -0.04 1.21 0.89 2elvA5 ILE 14 HG23 -0.77 0.03 -0.04 -0.04 0.93 0.10 2elvA5 ILE 14 HD13 -0.36 0.04 -0.01 -0.04 0.88 0.51 2elvA5 CYS 15 H 0.03 -0.04 0.08 -0.55 8.50 8.01 2elvA5 CYS 15 HA -0.00 0.31 0.85 -0.75 4.58 4.98 2elvA5 CYS 15 HB2 0.10 0.07 0.13 -0.04 2.97 3.23 2elvA5 CYS 15 HB3 0.15 0.07 -0.01 -0.04 2.97 3.13 2elvA5 GLU 16 H 0.03 -0.04 -0.17 -0.55 8.60 7.87 2elvA5 GLU 16 HA 0.04 0.19 0.35 -0.75 4.29 4.11 2elvA5 GLU 16 HB2 0.01 0.18 -0.36 -0.04 2.09 1.87 2elvA5 GLU 16 HB3 0.01 0.00 0.25 -0.04 1.99 2.21 2elvA5 GLU 16 HG2 0.02 -0.03 -0.12 -0.04 2.34 2.16 2elvA5 GLU 16 HG3 0.01 0.00 -0.07 -0.04 2.34 2.24 2elvA5 ARG 17 H 0.07 -0.20 -0.15 -0.55 8.46 7.62 2elvA5 ARG 17 HA -0.12 0.24 0.51 -0.75 4.34 4.22 2elvA5 ARG 17 HB2 0.02 -0.15 0.04 -0.04 1.90 1.77 2elvA5 ARG 17 HB3 -0.51 0.02 0.02 -0.04 1.80 1.29 2elvA5 ARG 17 HG2 -0.03 0.12 -0.10 -0.04 1.67 1.63 2elvA5 ARG 17 HG3 -0.00 -0.02 -0.02 -0.04 1.67 1.59 2elvA5 ARG 17 HD2 -0.31 -0.01 0.01 -0.04 3.22 2.87 2elvA5 ARG 17 HD3 -0.37 -0.04 0.10 -0.04 3.22 2.87 2elvA5 LYS 18 H -0.49 0.24 0.17 -0.55 8.42 7.80 2elvA5 LYS 18 HA -0.03 0.12 0.88 -0.75 4.32 4.54 2elvA5 LYS 18 HB2 -0.13 -0.02 -0.01 -0.04 1.87 1.66 2elvA5 LYS 18 HB3 -0.08 0.01 -0.05 -0.04 1.79 1.64 2elvA5 LYS 18 HG2 -0.02 0.16 -0.12 -0.04 1.46 1.45 2elvA5 LYS 18 HG3 -0.03 0.02 -0.12 -0.04 1.46 1.29 2elvA5 LYS 18 HD2 0.00 -0.04 -0.18 -0.04 1.69 1.43 2elvA5 LYS 18 HD3 0.05 0.07 -0.31 -0.04 1.68 1.45 2elvA5 LYS 18 HE2 0.01 0.00 -0.24 -0.04 2.99 2.72 2elvA5 LYS 18 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.83 2elvA5 PHE 19 H 0.19 0.77 0.22 -0.55 8.34 8.97 2elvA5 PHE 19 HA 0.00 0.23 0.85 -0.75 4.62 4.95 2elvA5 PHE 19 HB2 0.05 0.00 -0.15 -0.04 3.15 3.01 2elvA5 PHE 19 HB3 0.01 -0.20 0.05 -0.04 3.06 2.88 2elvA5 PHE 19 HD2 -0.03 -0.05 -0.22 -0.04 7.28 6.94 2elvA5 PHE 19 HE2 -0.24 -0.03 -0.09 -0.04 7.38 6.97 2elvA5 PHE 19 HZ -1.26 -0.00 -0.04 -0.04 7.32 5.98 2elvA5 LYS 20 H 0.23 0.07 0.19 -0.55 8.42 8.36 2elvA5 LYS 20 HA 0.13 0.20 1.06 -0.75 4.32 4.96 2elvA5 LYS 20 HB2 0.09 -0.09 0.15 -0.04 1.87 1.98 2elvA5 LYS 20 HB3 0.07 0.09 0.13 -0.04 1.79 2.05 2elvA5 LYS 20 HG2 0.05 0.13 -0.28 -0.04 1.46 1.31 2elvA5 LYS 20 HG3 0.06 -0.07 -0.05 -0.04 1.46 1.37 2elvA5 LYS 20 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 2elvA5 LYS 20 HD3 0.04 -0.04 0.01 -0.04 1.68 1.65 2elvA5 LYS 20 HE2 0.03 -0.03 0.05 -0.04 2.99 3.00 2elvA5 LYS 20 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 2elvA5 ASN 21 H 0.15 0.00 0.18 -0.55 8.53 8.32 2elvA5 ASN 21 HA 0.20 0.30 0.96 -0.75 4.76 5.46 2elvA5 ASN 21 HB2 -0.02 -0.25 0.09 -0.04 2.88 2.66 2elvA5 ASN 21 HB3 0.02 0.08 0.14 -0.04 2.79 2.99 2elvA5 ASN 21 HD21 0.04 0.08 -0.02 -0.04 7.03 7.09 2elvA5 ASN 21 HD22 0.05 0.06 -0.02 -0.04 7.74 7.80 2elvA5 GLU 22 H -0.14 0.27 0.16 -0.55 8.60 8.34 2elvA5 GLU 22 HA -1.63 0.12 0.34 -0.75 4.29 2.36 2elvA5 GLU 22 HB2 -0.51 0.08 0.15 -0.04 2.09 1.77 2elvA5 GLU 22 HB3 -0.30 0.00 0.07 -0.04 1.99 1.72 2elvA5 GLU 22 HG2 -0.43 -0.04 0.02 -0.04 2.34 1.85 2elvA5 GLU 22 HG3 -0.59 0.06 0.04 -0.04 2.34 1.80 2elvA5 LEU 23 H -0.19 0.10 -0.18 -0.55 8.37 7.56 2elvA5 LEU 23 HA -0.19 0.11 0.46 -0.75 4.35 3.97 2elvA5 LEU 23 HB2 -0.11 0.08 0.09 -0.04 1.64 1.66 2elvA5 LEU 23 HB3 -0.10 -0.06 0.11 -0.04 1.64 1.55 2elvA5 LEU 23 HG -0.12 -0.00 -0.39 -0.04 1.64 1.10 2elvA5 LEU 23 HD13 -0.10 0.02 0.00 -0.04 0.93 0.81 2elvA5 LEU 23 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.78 2elvA5 ASP 24 H -0.14 0.05 -0.15 -0.55 8.40 7.61 2elvA5 ASP 24 HA -0.18 0.09 0.31 -0.75 4.63 4.10 2elvA5 ASP 24 HB2 -0.01 -0.07 0.16 -0.04 2.71 2.75 2elvA5 ASP 24 HB3 0.01 -0.00 0.04 -0.04 2.70 2.70 2elvA5 ARG 25 H -0.40 0.23 -0.72 -0.55 8.46 7.02 2elvA5 ARG 25 HA -1.86 0.11 0.54 -0.75 4.34 2.37 2elvA5 ARG 25 HB2 -0.04 -0.05 -0.14 -0.04 1.90 1.63 2elvA5 ARG 25 HB3 -0.22 0.12 -0.03 -0.04 1.80 1.63 2elvA5 ARG 25 HG2 0.24 -0.04 -0.19 -0.04 1.67 1.64 2elvA5 ARG 25 HG3 0.35 -0.05 -0.46 -0.04 1.67 1.46 2elvA5 ARG 25 HD2 0.03 0.00 -0.39 -0.04 3.22 2.83 2elvA5 ARG 25 HD3 0.21 -0.02 -0.26 -0.04 3.22 3.10 2elvA5 ASP 26 H -0.29 0.51 0.10 -0.55 8.40 8.17 2elvA5 ASP 26 HA -0.10 0.04 0.46 -0.75 4.63 4.28 2elvA5 ASP 26 HB2 -0.19 -0.04 0.30 -0.04 2.71 2.74 2elvA5 ASP 26 HB3 -0.15 0.00 0.02 -0.04 2.70 2.54 2elvA5 ARG 27 H -0.18 0.47 0.11 -0.55 8.46 8.31 2elvA5 ARG 27 HA -0.12 0.03 0.31 -0.75 4.34 3.81 2elvA5 ARG 27 HB2 -0.09 0.01 0.03 -0.04 1.90 1.81 2elvA5 ARG 27 HB3 -0.12 -0.05 0.07 -0.04 1.80 1.67 2elvA5 ARG 27 HG2 -0.16 0.13 -0.12 -0.04 1.67 1.47 2elvA5 ARG 27 HG3 -0.12 0.10 -0.29 -0.04 1.67 1.31 2elvA5 ARG 27 HD2 -0.06 0.01 -0.08 -0.04 3.22 3.05 2elvA5 ARG 27 HD3 -0.08 -0.06 -0.10 -0.04 3.22 2.94 2elvA5 HIS 28 H -0.18 0.12 -1.00 -0.55 8.41 6.80 2elvA5 HIS 28 HA -0.14 0.04 0.40 -0.75 4.63 4.18 2elvA5 HIS 28 HB2 -0.26 0.06 0.10 -0.04 3.26 3.12 2elvA5 HIS 28 HB3 -0.54 0.15 0.11 -0.04 3.20 2.89 2elvA5 HIS 28 HD2 0.16 0.03 -0.08 -0.04 6.97 7.03 2elvA5 HIS 28 HE1 0.11 0.03 -0.05 -0.04 7.75 7.80 2elvA5 MET 29 H -0.07 0.52 -0.03 -0.55 8.47 8.34 2elvA5 MET 29 HA -0.10 -0.07 0.35 -0.75 4.52 3.94 2elvA5 MET 29 HB2 -0.03 0.09 0.10 -0.04 2.15 2.26 2elvA5 MET 29 HB3 0.05 -0.05 0.10 -0.04 2.03 2.09 2elvA5 MET 29 HG2 0.13 -0.10 0.14 -0.04 2.63 2.76 2elvA5 MET 29 HG3 -0.00 0.15 0.30 -0.04 2.56 2.97 2elvA5 MET 29 HE3 0.07 -0.02 0.03 -0.04 2.10 2.13 2elvA5 LEU 30 H -0.15 0.27 -0.70 -0.55 8.37 7.23 2elvA5 LEU 30 HA -0.07 0.01 0.15 -0.75 4.35 3.69 2elvA5 LEU 30 HB2 -0.12 0.12 0.06 -0.04 1.64 1.66 2elvA5 LEU 30 HB3 -0.07 -0.06 -0.04 -0.04 1.64 1.43 2elvA5 LEU 30 HG -0.11 0.04 0.04 -0.04 1.64 1.57 2elvA5 LEU 30 HD13 -0.09 -0.05 0.04 -0.04 0.93 0.80 2elvA5 LEU 30 HD23 -0.07 -0.03 -0.04 -0.04 0.89 0.71 2elvA5 VAL 31 H -0.31 0.48 -0.16 -0.55 8.24 7.69 2elvA5 VAL 31 HA -0.15 -0.02 0.29 -0.75 4.13 3.49 2elvA5 VAL 31 HB -0.21 -0.05 0.05 -0.04 2.12 1.87 2elvA5 VAL 31 HG13 -0.20 -0.02 0.12 -0.04 0.97 0.83 2elvA5 VAL 31 HG23 -1.01 -0.04 -0.10 -0.04 0.95 -0.24 2elvA5 HIS 32 H -0.47 0.34 -0.53 -0.55 8.41 7.21 2elvA5 HIS 32 HA -0.05 0.03 0.57 -0.75 4.63 4.42 2elvA5 HIS 32 HB2 -0.08 0.10 0.18 -0.04 3.26 3.41 2elvA5 HIS 32 HB3 -0.05 -0.06 0.04 -0.04 3.20 3.09 2elvA5 HIS 32 HD2 -0.15 -0.02 0.09 -0.04 6.97 6.84 2elvA5 HIS 32 HE1 0.05 -0.00 -0.07 -0.04 7.75 7.67 2elvA5 GLY 33 H 0.03 0.35 0.08 -0.55 8.43 8.34 2elvA5 GLY 33 HA2 0.02 0.06 0.42 -0.51 4.01 3.99 2elvA5 GLY 33 HA3 0.04 -0.01 0.30 -0.51 4.01 3.84 2elvA5 ASP 34 H 0.03 0.21 0.04 -0.55 8.40 8.14 2elvA5 ASP 34 HA 0.06 0.08 0.81 -0.75 4.63 4.82 2elvA5 ASP 34 HB2 0.07 0.10 0.05 -0.04 2.71 2.89 2elvA5 ASP 34 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 2elvA5 LYS 35 H 0.13 0.28 -0.00 -0.55 8.42 8.27 2elvA5 LYS 35 HA 0.07 0.07 0.30 -0.75 4.32 4.00 2elvA5 LYS 35 HB2 0.23 -0.06 0.09 -0.04 1.87 2.09 2elvA5 LYS 35 HB3 0.07 0.01 -0.03 -0.04 1.79 1.80 2elvA5 LYS 35 HG2 0.09 0.05 -0.01 -0.04 1.46 1.55 2elvA5 LYS 35 HG3 0.10 -0.01 0.01 -0.04 1.46 1.52 2elvA5 LYS 35 HD2 0.04 0.02 0.00 -0.04 1.69 1.71 2elvA5 LYS 35 HD3 0.05 0.02 -0.03 -0.04 1.68 1.68 2elvA5 LYS 35 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2elvA5 LYS 35 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2elvA5 TRP 36 H 0.45 -0.00 -0.33 -0.55 7.97 7.55 2elvA5 TRP 36 HA -0.00 0.10 0.19 -0.75 4.62 4.16 2elvA5 TRP 36 HB2 -0.01 -0.02 -0.01 -0.04 3.23 3.15 2elvA5 TRP 36 HB3 -0.01 0.03 0.02 -0.04 3.23 3.24 2elvA5 TRP 36 HD1 0.00 -0.07 -0.03 -0.04 7.22 7.08 2elvA5 TRP 36 HE1 0.00 0.00 -0.03 -0.04 10.20 10.14 2elvA5 TRP 36 HE3 -0.01 0.02 -0.00 -0.04 7.59 7.56 2elvA5 TRP 36 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.38 2elvA5 TRP 36 HZ3 -0.00 0.00 -0.01 -0.04 7.13 7.08 2elvA5 TRP 36 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.13