============================================================================= 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 -6.262 -2.679 -4.232 -99.200 -91.000 HIS 13 0.900 6.527 -0.954 -7.252 -99.200 -91.000 PHE 19 1.000 -0.485 -3.858 2.071 -99.200 -91.000 HIS 28 0.900 3.747 -1.633 2.091 -99.200 -91.000 HIS 32 0.900 8.184 -0.232 0.215 -99.200 -91.000 TRP 36 1.040 12.362 8.675 -2.740 -99.200 -91.000 TRP6 36 1.020 12.269 6.347 -3.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elvA2 GLY 1 HA2 -0.02 -0.03 0.14 -0.51 4.01 3.60 2elvA2 GLY 1 HA3 -0.01 -0.07 0.20 -0.51 4.01 3.62 2elvA2 SER 2 H -0.02 0.19 0.10 -0.55 8.46 8.19 2elvA2 SER 2 HA -0.01 0.04 0.44 -0.75 4.49 4.21 2elvA2 SER 2 HB2 -0.01 0.23 0.03 -0.04 3.95 4.16 2elvA2 SER 2 HB3 -0.01 -0.07 -0.17 -0.04 3.93 3.64 2elvA2 SER 3 H -0.01 0.17 0.13 -0.55 8.46 8.21 2elvA2 SER 3 HA -0.01 0.15 0.92 -0.75 4.49 4.80 2elvA2 SER 3 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 2elvA2 SER 3 HB3 -0.01 -0.00 0.15 -0.04 3.93 4.03 2elvA2 GLY 4 H -0.01 0.20 0.16 -0.55 8.43 8.23 2elvA2 GLY 4 HA2 -0.01 0.01 0.30 -0.51 4.01 3.81 2elvA2 GLY 4 HA3 -0.01 0.20 0.74 -0.51 4.01 4.44 2elvA2 SER 5 H -0.01 0.22 0.05 -0.55 8.46 8.18 2elvA2 SER 5 HA -0.01 0.14 0.86 -0.75 4.49 4.72 2elvA2 SER 5 HB2 -0.01 0.05 -0.11 -0.04 3.95 3.83 2elvA2 SER 5 HB3 -0.01 0.02 0.11 -0.04 3.93 4.01 2elvA2 SER 6 H -0.00 0.16 0.00 -0.55 8.46 8.07 2elvA2 SER 6 HA 0.00 0.13 0.53 -0.75 4.49 4.39 2elvA2 SER 6 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 2elvA2 SER 6 HB3 0.01 0.00 0.06 -0.04 3.93 3.95 2elvA2 GLY 7 H 0.01 0.02 -0.11 -0.55 8.43 7.80 2elvA2 GLY 7 HA2 0.00 0.03 0.28 -0.51 4.01 3.81 2elvA2 GLY 7 HA3 0.01 0.14 0.51 -0.51 4.01 4.16 2elvA2 LEU 8 H 0.00 0.22 0.09 -0.55 8.37 8.14 2elvA2 LEU 8 HA 0.06 0.18 1.08 -0.75 4.35 4.91 2elvA2 LEU 8 HB2 0.01 -0.01 0.04 -0.04 1.64 1.64 2elvA2 LEU 8 HB3 0.04 0.18 -0.01 -0.04 1.64 1.80 2elvA2 LEU 8 HG -0.00 -0.22 -0.30 -0.04 1.64 1.08 2elvA2 LEU 8 HD13 -0.04 0.01 -0.11 -0.04 0.93 0.75 2elvA2 LEU 8 HD23 0.01 0.03 -0.40 -0.04 0.89 0.49 2elvA2 LEU 9 H 0.05 0.17 0.28 -0.55 8.37 8.33 2elvA2 LEU 9 HA -0.08 0.22 0.94 -0.75 4.35 4.67 2elvA2 LEU 9 HB2 -0.22 0.04 0.10 -0.04 1.64 1.51 2elvA2 LEU 9 HB3 -0.38 -0.02 -0.03 -0.04 1.64 1.16 2elvA2 LEU 9 HG -0.06 -0.02 -0.24 -0.04 1.64 1.28 2elvA2 LEU 9 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.77 2elvA2 LEU 9 HD23 -0.09 0.01 0.02 -0.04 0.89 0.80 2elvA2 TYR 10 H 0.14 0.05 0.05 -0.55 8.29 7.98 2elvA2 TYR 10 HA 0.07 0.17 0.67 -0.75 4.56 4.71 2elvA2 TYR 10 HB2 0.13 -0.08 -0.12 -0.04 3.06 2.95 2elvA2 TYR 10 HB3 0.08 0.04 -0.07 -0.04 2.98 2.99 2elvA2 TYR 10 HD2 0.05 0.06 -0.36 -0.04 7.15 6.85 2elvA2 TYR 10 HE2 0.02 0.04 -0.02 -0.04 6.85 6.84 2elvA2 ASP 11 H 0.20 0.24 0.18 -0.55 8.40 8.47 2elvA2 ASP 11 HA 0.20 0.11 0.99 -0.75 4.63 5.18 2elvA2 ASP 11 HB2 0.09 0.14 0.07 -0.04 2.71 2.97 2elvA2 ASP 11 HB3 0.08 0.01 -0.19 -0.04 2.70 2.56 2elvA2 CYS 12 H 0.20 0.73 0.18 -0.55 8.50 9.07 2elvA2 CYS 12 HA 0.26 0.17 0.66 -0.75 4.58 4.92 2elvA2 CYS 12 HB2 0.50 0.10 0.00 -0.04 2.97 3.54 2elvA2 CYS 12 HB3 0.26 -0.25 0.14 -0.04 2.97 3.08 2elvA2 HIS 13 H 0.11 0.19 0.13 -0.55 8.41 8.29 2elvA2 HIS 13 HA 0.04 0.25 0.88 -0.75 4.63 5.05 2elvA2 HIS 13 HB2 0.03 0.05 0.18 -0.04 3.26 3.47 2elvA2 HIS 13 HB3 0.05 0.05 -0.02 -0.04 3.20 3.23 2elvA2 HIS 13 HD2 0.05 -0.02 0.05 -0.04 6.97 7.01 2elvA2 HIS 13 HE1 0.04 0.02 0.00 -0.04 7.75 7.77 2elvA2 ILE 14 H -0.08 -0.17 -0.15 -0.55 8.25 7.31 2elvA2 ILE 14 HA -0.23 0.30 0.88 -0.75 4.18 4.38 2elvA2 ILE 14 HB -1.04 -0.13 0.08 -0.04 1.89 0.76 2elvA2 ILE 14 HG12 -0.54 0.07 -0.03 -0.04 1.49 0.95 2elvA2 ILE 14 HG13 -0.57 0.23 -0.13 -0.04 1.21 0.70 2elvA2 ILE 14 HG23 -0.62 0.03 -0.10 -0.04 0.93 0.20 2elvA2 ILE 14 HD13 -0.81 -0.02 -0.13 -0.04 0.88 -0.12 2elvA2 CYS 15 H 0.01 -0.07 0.11 -0.55 8.50 8.01 2elvA2 CYS 15 HA 0.03 0.31 0.83 -0.75 4.58 5.01 2elvA2 CYS 15 HB2 0.12 0.08 0.09 -0.04 2.97 3.23 2elvA2 CYS 15 HB3 0.25 0.07 -0.02 -0.04 2.97 3.22 2elvA2 GLU 16 H 0.04 -0.15 -0.19 -0.55 8.60 7.76 2elvA2 GLU 16 HA 0.05 0.16 0.28 -0.75 4.29 4.02 2elvA2 GLU 16 HB2 0.02 0.19 -0.38 -0.04 2.09 1.89 2elvA2 GLU 16 HB3 0.02 0.00 0.25 -0.04 1.99 2.22 2elvA2 GLU 16 HG2 0.03 -0.04 -0.13 -0.04 2.34 2.16 2elvA2 GLU 16 HG3 0.02 0.02 -0.10 -0.04 2.34 2.24 2elvA2 ARG 17 H 0.10 -0.18 -0.07 -0.55 8.46 7.75 2elvA2 ARG 17 HA -0.08 0.29 0.75 -0.75 4.34 4.55 2elvA2 ARG 17 HB2 0.02 -0.15 0.00 -0.04 1.90 1.73 2elvA2 ARG 17 HB3 -0.40 0.03 0.02 -0.04 1.80 1.40 2elvA2 ARG 17 HG2 -0.15 0.08 0.00 -0.04 1.67 1.56 2elvA2 ARG 17 HG3 -0.01 0.04 -0.18 -0.04 1.67 1.48 2elvA2 ARG 17 HD2 -0.28 -0.06 -0.04 -0.04 3.22 2.80 2elvA2 ARG 17 HD3 -0.35 0.02 -0.01 -0.04 3.22 2.84 2elvA2 LYS 18 H -0.35 0.27 0.18 -0.55 8.42 7.97 2elvA2 LYS 18 HA 0.09 0.11 0.89 -0.75 4.32 4.65 2elvA2 LYS 18 HB2 -0.08 -0.03 -0.02 -0.04 1.87 1.70 2elvA2 LYS 18 HB3 -0.02 0.05 -0.03 -0.04 1.79 1.74 2elvA2 LYS 18 HG2 0.06 0.00 0.12 -0.04 1.46 1.60 2elvA2 LYS 18 HG3 0.00 0.02 -0.30 -0.04 1.46 1.14 2elvA2 LYS 18 HD2 0.02 0.01 -0.16 -0.04 1.69 1.51 2elvA2 LYS 18 HD3 0.02 0.01 -0.14 -0.04 1.68 1.53 2elvA2 LYS 18 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.82 2elvA2 LYS 18 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.88 2elvA2 PHE 19 H 0.30 0.76 0.23 -0.55 8.34 9.08 2elvA2 PHE 19 HA 0.01 0.24 0.89 -0.75 4.62 5.00 2elvA2 PHE 19 HB2 0.07 0.04 -0.09 -0.04 3.15 3.14 2elvA2 PHE 19 HB3 0.02 -0.23 0.08 -0.04 3.06 2.89 2elvA2 PHE 19 HD2 0.00 -0.05 -0.24 -0.04 7.28 6.95 2elvA2 PHE 19 HE2 -0.15 -0.03 -0.11 -0.04 7.38 7.04 2elvA2 PHE 19 HZ -0.99 -0.00 -0.05 -0.04 7.32 6.24 2elvA2 LYS 20 H 0.25 0.04 0.21 -0.55 8.42 8.36 2elvA2 LYS 20 HA 0.14 0.20 1.09 -0.75 4.32 5.00 2elvA2 LYS 20 HB2 0.08 0.04 0.10 -0.04 1.87 2.04 2elvA2 LYS 20 HB3 0.10 -0.11 0.16 -0.04 1.79 1.91 2elvA2 LYS 20 HG2 0.08 -0.09 -0.08 -0.04 1.46 1.33 2elvA2 LYS 20 HG3 0.07 0.27 0.18 -0.04 1.46 1.94 2elvA2 LYS 20 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 2elvA2 LYS 20 HD3 0.04 -0.05 0.00 -0.04 1.68 1.63 2elvA2 LYS 20 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.92 2elvA2 LYS 20 HE3 0.03 0.04 -0.09 -0.04 2.99 2.91 2elvA2 ASN 21 H 0.15 -0.02 0.20 -0.55 8.53 8.31 2elvA2 ASN 21 HA 0.23 0.32 0.90 -0.75 4.76 5.46 2elvA2 ASN 21 HB2 -0.02 -0.21 0.10 -0.04 2.88 2.71 2elvA2 ASN 21 HB3 0.00 0.02 0.19 -0.04 2.79 2.96 2elvA2 ASN 21 HD21 0.03 -0.08 0.08 -0.04 7.03 7.02 2elvA2 ASN 21 HD22 0.04 0.12 0.03 -0.04 7.74 7.89 2elvA2 GLU 22 H -0.21 0.24 0.18 -0.55 8.60 8.26 2elvA2 GLU 22 HA -1.75 0.15 0.45 -0.75 4.29 2.38 2elvA2 GLU 22 HB2 -0.36 0.07 0.14 -0.04 2.09 1.90 2elvA2 GLU 22 HB3 -0.26 0.02 0.07 -0.04 1.99 1.77 2elvA2 GLU 22 HG2 -0.30 -0.02 -0.00 -0.04 2.34 1.98 2elvA2 GLU 22 HG3 -0.45 0.04 0.04 -0.04 2.34 1.92 2elvA2 LEU 23 H -0.20 0.09 -0.03 -0.55 8.37 7.68 2elvA2 LEU 23 HA -0.17 0.14 0.48 -0.75 4.35 4.05 2elvA2 LEU 23 HB2 -0.09 0.09 0.10 -0.04 1.64 1.70 2elvA2 LEU 23 HB3 -0.09 -0.06 0.13 -0.04 1.64 1.57 2elvA2 LEU 23 HG -0.09 0.00 -0.38 -0.04 1.64 1.13 2elvA2 LEU 23 HD13 -0.07 0.02 0.01 -0.04 0.93 0.84 2elvA2 LEU 23 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.80 2elvA2 ASP 24 H -0.13 0.03 -0.17 -0.55 8.40 7.58 2elvA2 ASP 24 HA -0.10 0.12 0.30 -0.75 4.63 4.20 2elvA2 ASP 24 HB2 0.02 -0.07 0.14 -0.04 2.71 2.76 2elvA2 ASP 24 HB3 0.10 -0.01 0.02 -0.04 2.70 2.77 2elvA2 ARG 25 H -0.42 0.14 -0.69 -0.55 8.46 6.93 2elvA2 ARG 25 HA -2.06 0.11 0.53 -0.75 4.34 2.17 2elvA2 ARG 25 HB2 -0.18 -0.03 -0.08 -0.04 1.90 1.56 2elvA2 ARG 25 HB3 -0.29 0.11 -0.02 -0.04 1.80 1.56 2elvA2 ARG 25 HG2 0.00 -0.04 -0.18 -0.04 1.67 1.41 2elvA2 ARG 25 HG3 0.28 -0.05 -0.40 -0.04 1.67 1.45 2elvA2 ARG 25 HD2 -0.03 -0.01 -0.39 -0.04 3.22 2.75 2elvA2 ARG 25 HD3 0.18 0.00 -0.24 -0.04 3.22 3.12 2elvA2 ASP 26 H -0.32 0.48 0.01 -0.55 8.40 8.03 2elvA2 ASP 26 HA -0.14 0.04 0.42 -0.75 4.63 4.20 2elvA2 ASP 26 HB2 -0.18 -0.05 0.32 -0.04 2.71 2.76 2elvA2 ASP 26 HB3 -0.12 0.02 0.02 -0.04 2.70 2.57 2elvA2 ARG 27 H -0.16 0.50 0.07 -0.55 8.46 8.31 2elvA2 ARG 27 HA -0.11 0.05 0.32 -0.75 4.34 3.85 2elvA2 ARG 27 HB2 -0.07 0.01 0.02 -0.04 1.90 1.82 2elvA2 ARG 27 HB3 -0.09 -0.04 0.08 -0.04 1.80 1.70 2elvA2 ARG 27 HG2 -0.13 0.13 -0.06 -0.04 1.67 1.56 2elvA2 ARG 27 HG3 -0.10 0.07 -0.20 -0.04 1.67 1.41 2elvA2 ARG 27 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.12 2elvA2 ARG 27 HD3 -0.04 0.01 -0.08 -0.04 3.22 3.07 2elvA2 HIS 28 H -0.18 0.13 -0.85 -0.55 8.41 6.97 2elvA2 HIS 28 HA -0.11 0.04 0.40 -0.75 4.63 4.20 2elvA2 HIS 28 HB2 -0.06 0.02 0.09 -0.04 3.26 3.28 2elvA2 HIS 28 HB3 -0.54 0.15 0.15 -0.04 3.20 2.91 2elvA2 HIS 28 HD2 0.15 0.02 -0.06 -0.04 6.97 7.04 2elvA2 HIS 28 HE1 0.10 0.02 -0.07 -0.04 7.75 7.76 2elvA2 MET 29 H -0.17 0.57 0.00 -0.55 8.47 8.33 2elvA2 MET 29 HA -0.27 -0.10 0.35 -0.75 4.52 3.75 2elvA2 MET 29 HB2 -0.11 0.21 0.15 -0.04 2.15 2.36 2elvA2 MET 29 HB3 -0.06 -0.04 0.06 -0.04 2.03 1.94 2elvA2 MET 29 HG2 -0.03 0.32 0.15 -0.04 2.63 3.03 2elvA2 MET 29 HG3 0.01 -0.04 0.04 -0.04 2.56 2.53 2elvA2 MET 29 HE3 0.16 0.02 0.02 -0.04 2.10 2.26 2elvA2 LEU 30 H -0.21 0.28 -0.72 -0.55 8.37 7.17 2elvA2 LEU 30 HA -0.22 0.27 0.29 -0.75 4.35 3.94 2elvA2 LEU 30 HB2 -0.15 0.10 0.06 -0.04 1.64 1.62 2elvA2 LEU 30 HB3 -0.14 -0.08 0.01 -0.04 1.64 1.38 2elvA2 LEU 30 HG -0.14 0.04 0.06 -0.04 1.64 1.56 2elvA2 LEU 30 HD13 -0.09 -0.02 0.07 -0.04 0.93 0.85 2elvA2 LEU 30 HD23 -0.12 -0.02 0.01 -0.04 0.89 0.72 2elvA2 VAL 31 H -0.34 0.62 -0.17 -0.55 8.24 7.80 2elvA2 VAL 31 HA -0.18 -0.02 0.30 -0.75 4.13 3.47 2elvA2 VAL 31 HB -0.21 -0.06 0.05 -0.04 2.12 1.86 2elvA2 VAL 31 HG13 -0.10 -0.00 0.10 -0.04 0.97 0.92 2elvA2 VAL 31 HG23 -0.96 -0.08 -0.07 -0.04 0.95 -0.20 2elvA2 HIS 32 H -0.47 0.42 -0.50 -0.55 8.41 7.31 2elvA2 HIS 32 HA -0.08 0.07 0.69 -0.75 4.63 4.55 2elvA2 HIS 32 HB2 -0.25 0.10 0.16 -0.04 3.26 3.24 2elvA2 HIS 32 HB3 -0.09 -0.06 0.03 -0.04 3.20 3.04 2elvA2 HIS 32 HD2 -0.30 -0.02 0.04 -0.04 6.97 6.65 2elvA2 HIS 32 HE1 0.06 0.01 -0.10 -0.04 7.75 7.68 2elvA2 GLY 33 H -0.32 0.47 0.10 -0.55 8.43 8.14 2elvA2 GLY 33 HA2 -1.33 0.02 0.91 -0.51 4.01 3.10 2elvA2 GLY 33 HA3 -1.10 0.12 0.25 -0.51 4.01 2.76 2elvA2 ASP 34 H -0.58 0.02 0.14 -0.55 8.40 7.43 2elvA2 ASP 34 HA -0.22 0.20 0.86 -0.75 4.63 4.72 2elvA2 ASP 34 HB2 -0.14 -0.08 0.08 -0.04 2.71 2.54 2elvA2 ASP 34 HB3 -0.11 -0.02 0.03 -0.04 2.70 2.56 2elvA2 LYS 35 H -0.35 -0.10 0.14 -0.55 8.42 7.55 2elvA2 LYS 35 HA -0.05 0.25 0.92 -0.75 4.32 4.68 2elvA2 LYS 35 HB2 0.10 -0.06 0.10 -0.04 1.87 1.98 2elvA2 LYS 35 HB3 0.07 0.02 -0.00 -0.04 1.79 1.83 2elvA2 LYS 35 HG2 0.03 0.01 -0.02 -0.04 1.46 1.44 2elvA2 LYS 35 HG3 -0.01 0.10 -0.10 -0.04 1.46 1.40 2elvA2 LYS 35 HD2 -0.06 -0.11 -0.26 -0.04 1.69 1.22 2elvA2 LYS 35 HD3 0.03 -0.00 0.00 -0.04 1.68 1.67 2elvA2 LYS 35 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 2elvA2 LYS 35 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.91 2elvA2 TRP 36 H -0.41 -0.07 0.05 -0.55 7.97 7.00 2elvA2 TRP 36 HA 0.01 0.26 0.58 -0.75 4.62 4.71 2elvA2 TRP 36 HB2 0.01 0.05 0.06 -0.04 3.23 3.31 2elvA2 TRP 36 HB3 0.00 0.02 0.01 -0.04 3.23 3.23 2elvA2 TRP 36 HD1 0.00 -0.01 0.07 -0.04 7.22 7.24 2elvA2 TRP 36 HE1 0.00 0.04 0.09 -0.04 10.20 10.29 2elvA2 TRP 36 HE3 0.02 -0.00 0.01 -0.04 7.59 7.57 2elvA2 TRP 36 HZ2 0.01 0.06 0.13 -0.04 7.44 7.60 2elvA2 TRP 36 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.05 2elvA2 TRP 36 HH2 0.01 0.00 -0.00 -0.04 7.19 7.16