============================================================================= 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 -6.514 -2.943 -3.906 -99.200 -91.000 HIS 13 0.900 5.913 -1.048 -7.145 -99.200 -91.000 PHE 19 1.000 -0.476 -3.784 2.007 -99.200 -91.000 HIS 28 0.900 3.883 -1.593 2.105 -99.200 -91.000 HIS 32 0.900 8.217 -0.302 0.345 -99.200 -91.000 TRP 36 1.040 12.767 12.113 4.027 -99.200 -91.000 TRP6 36 1.020 14.044 12.526 5.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elvA10 GLY 1 HA2 -0.00 -0.02 0.19 -0.51 4.01 3.67 2elvA10 GLY 1 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 2elvA10 SER 2 H -0.00 0.21 0.04 -0.55 8.46 8.16 2elvA10 SER 2 HA -0.00 0.15 0.90 -0.75 4.49 4.78 2elvA10 SER 2 HB2 -0.00 0.00 0.18 -0.04 3.95 4.09 2elvA10 SER 2 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2elvA10 SER 3 H -0.00 0.26 -0.00 -0.55 8.46 8.16 2elvA10 SER 3 HA -0.00 0.17 0.87 -0.75 4.49 4.78 2elvA10 SER 3 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 2elvA10 SER 3 HB3 -0.00 0.05 -0.07 -0.04 3.93 3.87 2elvA10 GLY 4 H -0.00 0.30 -0.17 -0.55 8.43 8.01 2elvA10 GLY 4 HA2 -0.00 0.09 0.56 -0.51 4.01 4.14 2elvA10 GLY 4 HA3 -0.00 0.05 0.23 -0.51 4.01 3.77 2elvA10 SER 5 H -0.01 0.19 0.02 -0.55 8.46 8.12 2elvA10 SER 5 HA -0.01 0.09 0.44 -0.75 4.49 4.26 2elvA10 SER 5 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 2elvA10 SER 5 HB3 -0.01 0.07 0.23 -0.04 3.93 4.18 2elvA10 SER 6 H -0.00 0.46 0.28 -0.55 8.46 8.65 2elvA10 SER 6 HA -0.01 0.08 0.49 -0.75 4.49 4.30 2elvA10 SER 6 HB2 -0.00 0.06 0.08 -0.04 3.95 4.05 2elvA10 SER 6 HB3 -0.00 -0.01 0.24 -0.04 3.93 4.11 2elvA10 GLY 7 H -0.00 0.39 -0.02 -0.55 8.43 8.26 2elvA10 GLY 7 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 2elvA10 GLY 7 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 2elvA10 LEU 8 H 0.01 0.14 -0.02 -0.55 8.37 7.95 2elvA10 LEU 8 HA 0.07 0.12 0.69 -0.75 4.35 4.47 2elvA10 LEU 8 HB2 0.01 -0.01 0.13 -0.04 1.64 1.72 2elvA10 LEU 8 HB3 0.04 0.10 -0.01 -0.04 1.64 1.73 2elvA10 LEU 8 HG -0.00 -0.08 -0.07 -0.04 1.64 1.44 2elvA10 LEU 8 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 2elvA10 LEU 8 HD23 -0.01 -0.01 -0.38 -0.04 0.89 0.45 2elvA10 LEU 9 H 0.06 0.19 0.38 -0.55 8.37 8.46 2elvA10 LEU 9 HA -0.09 0.17 0.73 -0.75 4.35 4.41 2elvA10 LEU 9 HB2 -0.31 0.01 0.17 -0.04 1.64 1.47 2elvA10 LEU 9 HB3 -0.38 -0.04 0.03 -0.04 1.64 1.21 2elvA10 LEU 9 HG -0.07 0.01 -0.07 -0.04 1.64 1.47 2elvA10 LEU 9 HD13 0.00 -0.01 0.09 -0.04 0.93 0.97 2elvA10 LEU 9 HD23 -0.10 -0.02 0.02 -0.04 0.89 0.75 2elvA10 TYR 10 H 0.19 0.11 0.02 -0.55 8.29 8.06 2elvA10 TYR 10 HA 0.07 0.19 0.71 -0.75 4.56 4.78 2elvA10 TYR 10 HB2 0.15 -0.13 -0.22 -0.04 3.06 2.82 2elvA10 TYR 10 HB3 0.08 0.04 -0.09 -0.04 2.98 2.98 2elvA10 TYR 10 HD2 0.05 0.05 -0.35 -0.04 7.15 6.87 2elvA10 TYR 10 HE2 0.02 0.18 0.11 -0.04 6.85 7.12 2elvA10 ASP 11 H 0.20 0.24 0.17 -0.55 8.40 8.45 2elvA10 ASP 11 HA 0.18 0.11 0.95 -0.75 4.63 5.11 2elvA10 ASP 11 HB2 0.08 0.13 0.07 -0.04 2.71 2.95 2elvA10 ASP 11 HB3 0.07 0.05 -0.20 -0.04 2.70 2.58 2elvA10 CYS 12 H 0.15 0.78 0.20 -0.55 8.50 9.08 2elvA10 CYS 12 HA 0.10 0.18 0.73 -0.75 4.58 4.83 2elvA10 CYS 12 HB2 0.42 0.09 -0.02 -0.04 2.97 3.42 2elvA10 CYS 12 HB3 0.20 -0.25 0.14 -0.04 2.97 3.01 2elvA10 HIS 13 H -0.36 0.19 0.12 -0.55 8.41 7.81 2elvA10 HIS 13 HA 0.03 0.26 0.88 -0.75 4.63 5.04 2elvA10 HIS 13 HB2 0.02 0.06 0.20 -0.04 3.26 3.49 2elvA10 HIS 13 HB3 0.04 0.06 -0.02 -0.04 3.20 3.23 2elvA10 HIS 13 HD2 0.05 0.05 0.02 -0.04 6.97 7.05 2elvA10 HIS 13 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 2elvA10 ILE 14 H -0.04 -0.18 -0.18 -0.55 8.25 7.31 2elvA10 ILE 14 HA -0.08 0.30 0.88 -0.75 4.18 4.52 2elvA10 ILE 14 HB -0.82 -0.13 0.07 -0.04 1.89 0.97 2elvA10 ILE 14 HG12 -0.33 0.06 -0.04 -0.04 1.49 1.15 2elvA10 ILE 14 HG13 -0.08 0.25 -0.18 -0.04 1.21 1.16 2elvA10 ILE 14 HG23 -0.66 0.04 -0.11 -0.04 0.93 0.16 2elvA10 ILE 14 HD13 -0.52 -0.08 -0.11 -0.04 0.88 0.13 2elvA10 CYS 15 H 0.03 -0.08 0.10 -0.55 8.50 8.01 2elvA10 CYS 15 HA 0.03 0.32 0.84 -0.75 4.58 5.01 2elvA10 CYS 15 HB2 0.11 0.08 0.09 -0.04 2.97 3.21 2elvA10 CYS 15 HB3 0.23 0.06 -0.03 -0.04 2.97 3.19 2elvA10 GLU 16 H 0.04 -0.15 -0.17 -0.55 8.60 7.77 2elvA10 GLU 16 HA 0.04 0.17 0.29 -0.75 4.29 4.04 2elvA10 GLU 16 HB2 0.02 0.19 -0.37 -0.04 2.09 1.88 2elvA10 GLU 16 HB3 0.01 0.00 0.26 -0.04 1.99 2.21 2elvA10 GLU 16 HG2 0.02 -0.02 -0.18 -0.04 2.34 2.12 2elvA10 GLU 16 HG3 0.01 0.01 -0.05 -0.04 2.34 2.27 2elvA10 ARG 17 H 0.07 -0.18 -0.07 -0.55 8.46 7.72 2elvA10 ARG 17 HA -0.10 0.29 0.75 -0.75 4.34 4.52 2elvA10 ARG 17 HB2 -0.04 -0.15 -0.01 -0.04 1.90 1.67 2elvA10 ARG 17 HB3 -0.45 0.02 0.00 -0.04 1.80 1.32 2elvA10 ARG 17 HG2 -0.18 0.08 0.00 -0.04 1.67 1.52 2elvA10 ARG 17 HG3 -0.05 0.06 -0.19 -0.04 1.67 1.45 2elvA10 ARG 17 HD2 -0.31 -0.06 -0.05 -0.04 3.22 2.76 2elvA10 ARG 17 HD3 -0.42 0.01 -0.03 -0.04 3.22 2.74 2elvA10 LYS 18 H -0.37 0.26 0.16 -0.55 8.42 7.92 2elvA10 LYS 18 HA 0.05 0.10 0.87 -0.75 4.32 4.58 2elvA10 LYS 18 HB2 -0.09 -0.04 0.00 -0.04 1.87 1.70 2elvA10 LYS 18 HB3 -0.02 0.05 -0.01 -0.04 1.79 1.77 2elvA10 LYS 18 HG2 0.04 0.00 0.14 -0.04 1.46 1.61 2elvA10 LYS 18 HG3 -0.01 0.01 -0.28 -0.04 1.46 1.14 2elvA10 LYS 18 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.53 2elvA10 LYS 18 HD3 0.02 0.10 -0.13 -0.04 1.68 1.63 2elvA10 LYS 18 HE2 0.03 -0.00 -0.11 -0.04 2.99 2.86 2elvA10 LYS 18 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.87 2elvA10 PHE 19 H 0.29 0.63 0.14 -0.55 8.34 8.85 2elvA10 PHE 19 HA 0.01 0.25 0.89 -0.75 4.62 5.01 2elvA10 PHE 19 HB2 0.04 0.00 -0.13 -0.04 3.15 3.02 2elvA10 PHE 19 HB3 -0.01 -0.21 0.09 -0.04 3.06 2.90 2elvA10 PHE 19 HD2 -0.01 -0.03 -0.25 -0.04 7.28 6.95 2elvA10 PHE 19 HE2 -0.13 -0.01 -0.13 -0.04 7.38 7.07 2elvA10 PHE 19 HZ -0.87 0.01 -0.06 -0.04 7.32 6.36 2elvA10 LYS 20 H 0.24 0.05 0.19 -0.55 8.42 8.34 2elvA10 LYS 20 HA 0.19 0.22 1.01 -0.75 4.32 4.98 2elvA10 LYS 20 HB2 0.10 -0.07 0.17 -0.04 1.87 2.02 2elvA10 LYS 20 HB3 0.10 0.06 0.04 -0.04 1.79 1.94 2elvA10 LYS 20 HG2 0.06 -0.03 -0.22 -0.04 1.46 1.23 2elvA10 LYS 20 HG3 0.05 0.03 -0.02 -0.04 1.46 1.47 2elvA10 LYS 20 HD2 0.07 0.22 0.04 -0.04 1.69 1.98 2elvA10 LYS 20 HD3 0.04 -0.07 -0.26 -0.04 1.68 1.34 2elvA10 LYS 20 HE2 0.03 0.03 0.02 -0.04 2.99 3.02 2elvA10 LYS 20 HE3 0.04 -0.03 -0.00 -0.04 2.99 2.95 2elvA10 ASN 21 H 0.09 0.00 0.22 -0.55 8.53 8.29 2elvA10 ASN 21 HA 0.13 0.33 1.00 -0.75 4.76 5.46 2elvA10 ASN 21 HB2 -0.08 -0.04 0.12 -0.04 2.88 2.84 2elvA10 ASN 21 HB3 0.03 0.18 0.06 -0.04 2.79 3.02 2elvA10 ASN 21 HD21 0.06 -0.01 0.14 -0.04 7.03 7.18 2elvA10 ASN 21 HD22 0.04 0.11 0.13 -0.04 7.74 7.97 2elvA10 GLU 22 H -0.73 0.30 0.16 -0.55 8.60 7.79 2elvA10 GLU 22 HA -1.35 0.09 0.32 -0.75 4.29 2.59 2elvA10 GLU 22 HB2 -0.36 0.07 0.14 -0.04 2.09 1.91 2elvA10 GLU 22 HB3 -0.23 0.03 0.04 -0.04 1.99 1.78 2elvA10 GLU 22 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 2elvA10 GLU 22 HG3 -0.14 -0.01 0.01 -0.04 2.34 2.15 2elvA10 LEU 23 H -0.26 0.03 -0.45 -0.55 8.37 7.14 2elvA10 LEU 23 HA -0.16 0.14 0.47 -0.75 4.35 4.04 2elvA10 LEU 23 HB2 -0.09 0.08 0.07 -0.04 1.64 1.65 2elvA10 LEU 23 HB3 -0.11 -0.08 0.10 -0.04 1.64 1.51 2elvA10 LEU 23 HG -0.09 0.02 -0.39 -0.04 1.64 1.14 2elvA10 LEU 23 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.81 2elvA10 LEU 23 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.81 2elvA10 ASP 24 H -0.15 0.06 -0.03 -0.55 8.40 7.73 2elvA10 ASP 24 HA -0.12 0.10 0.34 -0.75 4.63 4.20 2elvA10 ASP 24 HB2 0.01 -0.05 0.20 -0.04 2.71 2.83 2elvA10 ASP 24 HB3 0.10 -0.05 0.08 -0.04 2.70 2.79 2elvA10 ARG 25 H -0.47 0.30 -0.48 -0.55 8.46 7.26 2elvA10 ARG 25 HA -2.26 0.08 0.42 -0.75 4.34 1.83 2elvA10 ARG 25 HB2 -0.22 -0.06 -0.12 -0.04 1.90 1.46 2elvA10 ARG 25 HB3 -0.27 0.10 -0.04 -0.04 1.80 1.54 2elvA10 ARG 25 HG2 0.01 -0.04 -0.20 -0.04 1.67 1.40 2elvA10 ARG 25 HG3 0.27 -0.04 -0.39 -0.04 1.67 1.47 2elvA10 ARG 25 HD2 -0.06 -0.02 -0.40 -0.04 3.22 2.69 2elvA10 ARG 25 HD3 0.12 0.00 -0.23 -0.04 3.22 3.07 2elvA10 ASP 26 H -0.31 0.55 -0.04 -0.55 8.40 8.06 2elvA10 ASP 26 HA -0.12 -0.00 0.39 -0.75 4.63 4.14 2elvA10 ASP 26 HB2 -0.16 0.01 0.34 -0.04 2.71 2.86 2elvA10 ASP 26 HB3 -0.10 -0.02 0.01 -0.04 2.70 2.55 2elvA10 ARG 27 H -0.17 0.59 0.00 -0.55 8.46 8.33 2elvA10 ARG 27 HA -0.09 0.02 0.33 -0.75 4.34 3.84 2elvA10 ARG 27 HB2 -0.07 -0.00 0.01 -0.04 1.90 1.80 2elvA10 ARG 27 HB3 -0.09 -0.03 0.07 -0.04 1.80 1.70 2elvA10 ARG 27 HG2 -0.16 0.14 0.02 -0.04 1.67 1.63 2elvA10 ARG 27 HG3 -0.10 0.08 -0.12 -0.04 1.67 1.49 2elvA10 ARG 27 HD2 -0.04 0.01 -0.06 -0.04 3.22 3.09 2elvA10 ARG 27 HD3 -0.05 -0.06 -0.07 -0.04 3.22 2.99 2elvA10 HIS 28 H -0.19 0.22 -0.64 -0.55 8.41 7.25 2elvA10 HIS 28 HA -0.11 0.03 0.41 -0.75 4.63 4.20 2elvA10 HIS 28 HB2 -0.02 0.00 0.11 -0.04 3.26 3.32 2elvA10 HIS 28 HB3 -0.55 0.17 0.24 -0.04 3.20 3.02 2elvA10 HIS 28 HD2 0.15 -0.01 -0.05 -0.04 6.97 7.01 2elvA10 HIS 28 HE1 0.07 0.03 -0.07 -0.04 7.75 7.74 2elvA10 MET 29 H -0.19 0.64 0.03 -0.55 8.47 8.40 2elvA10 MET 29 HA -0.31 -0.09 0.35 -0.75 4.52 3.71 2elvA10 MET 29 HB2 -0.10 0.22 0.13 -0.04 2.15 2.35 2elvA10 MET 29 HB3 -0.06 -0.08 0.06 -0.04 2.03 1.91 2elvA10 MET 29 HG2 -0.07 0.29 0.08 -0.04 2.63 2.89 2elvA10 MET 29 HG3 -0.04 -0.03 0.01 -0.04 2.56 2.46 2elvA10 MET 29 HE3 -0.23 0.02 0.02 -0.04 2.10 1.87 2elvA10 LEU 30 H -0.17 0.32 -0.72 -0.55 8.37 7.26 2elvA10 LEU 30 HA -0.08 -0.06 0.32 -0.75 4.35 3.76 2elvA10 LEU 30 HB2 -0.12 0.13 0.12 -0.04 1.64 1.73 2elvA10 LEU 30 HB3 -0.09 -0.08 0.03 -0.04 1.64 1.47 2elvA10 LEU 30 HG -0.10 0.10 0.09 -0.04 1.64 1.69 2elvA10 LEU 30 HD13 -0.07 -0.02 0.07 -0.04 0.93 0.87 2elvA10 LEU 30 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.73 2elvA10 VAL 31 H -0.28 0.58 -0.07 -0.55 8.24 7.91 2elvA10 VAL 31 HA -0.17 -0.02 0.36 -0.75 4.13 3.54 2elvA10 VAL 31 HB -0.19 -0.06 0.07 -0.04 2.12 1.90 2elvA10 VAL 31 HG13 -0.11 -0.05 0.12 -0.04 0.97 0.89 2elvA10 VAL 31 HG23 -0.84 -0.07 -0.09 -0.04 0.95 -0.09 2elvA10 HIS 32 H -0.41 0.30 -0.40 -0.55 8.41 7.36 2elvA10 HIS 32 HA -0.04 0.05 0.61 -0.75 4.63 4.49 2elvA10 HIS 32 HB2 -0.11 0.02 0.21 -0.04 3.26 3.34 2elvA10 HIS 32 HB3 -0.04 -0.05 0.02 -0.04 3.20 3.09 2elvA10 HIS 32 HD2 -0.30 -0.05 0.02 -0.04 6.97 6.60 2elvA10 HIS 32 HE1 0.08 0.02 -0.10 -0.04 7.75 7.71 2elvA10 GLY 33 H 0.03 0.32 0.12 -0.55 8.43 8.36 2elvA10 GLY 33 HA2 0.06 -0.05 0.34 -0.51 4.01 3.85 2elvA10 GLY 33 HA3 0.03 -0.05 0.28 -0.51 4.01 3.75 2elvA10 ASP 34 H 0.08 0.10 0.08 -0.55 8.40 8.12 2elvA10 ASP 34 HA 0.15 0.19 0.94 -0.75 4.63 5.15 2elvA10 ASP 34 HB2 0.14 -0.03 0.19 -0.04 2.71 2.98 2elvA10 ASP 34 HB3 0.35 -0.06 0.04 -0.04 2.70 2.99 2elvA10 LYS 35 H 0.13 0.22 -0.00 -0.55 8.42 8.21 2elvA10 LYS 35 HA 0.09 0.15 0.60 -0.75 4.32 4.40 2elvA10 LYS 35 HB2 0.05 -0.00 0.02 -0.04 1.87 1.90 2elvA10 LYS 35 HB3 0.09 -0.03 0.08 -0.04 1.79 1.89 2elvA10 LYS 35 HG2 0.06 0.03 0.01 -0.04 1.46 1.52 2elvA10 LYS 35 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.41 2elvA10 LYS 35 HD2 0.14 0.06 -0.58 -0.04 1.69 1.27 2elvA10 LYS 35 HD3 0.07 0.01 -0.18 -0.04 1.68 1.54 2elvA10 LYS 35 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.94 2elvA10 LYS 35 HE3 0.07 -0.01 -0.07 -0.04 2.99 2.94 2elvA10 TRP 36 H 0.39 0.04 -0.04 -0.55 7.97 7.81 2elvA10 TRP 36 HA -0.00 0.09 0.19 -0.75 4.62 4.14 2elvA10 TRP 36 HB2 -0.00 0.02 0.05 -0.04 3.23 3.26 2elvA10 TRP 36 HB3 -0.01 -0.01 0.07 -0.04 3.23 3.24 2elvA10 TRP 36 HD1 -0.00 -0.10 -0.15 -0.04 7.22 6.92 2elvA10 TRP 36 HE1 0.00 0.04 -0.02 -0.04 10.20 10.18 2elvA10 TRP 36 HE3 -0.00 -0.01 0.01 -0.04 7.59 7.54 2elvA10 TRP 36 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 2elvA10 TRP 36 HZ3 -0.00 -0.01 0.00 -0.04 7.13 7.08 2elvA10 TRP 36 HH2 -0.00 -0.01 0.00 -0.04 7.19 7.14