============================================================================= 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 -6.646 -3.166 -3.539 -99.200 -91.000 HIS 13 0.900 5.139 -1.023 -7.744 -99.200 -91.000 PHE 19 1.000 -0.433 -3.810 1.878 -99.200 -91.000 HIS 28 0.900 3.874 -1.455 2.016 -99.200 -91.000 HIS 32 0.900 8.225 -0.055 0.112 -99.200 -91.000 TRP 36 1.040 12.847 10.543 1.338 -99.200 -91.000 TRP6 36 1.020 13.132 11.920 3.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elvA16 GLY 1 HA2 -0.00 -0.13 0.11 -0.51 4.01 3.49 2elvA16 GLY 1 HA3 -0.00 0.03 0.11 -0.51 4.01 3.64 2elvA16 SER 2 H -0.00 0.11 0.05 -0.55 8.46 8.07 2elvA16 SER 2 HA -0.00 0.08 0.35 -0.75 4.49 4.16 2elvA16 SER 2 HB2 -0.00 0.02 0.14 -0.04 3.95 4.07 2elvA16 SER 2 HB3 -0.00 -0.14 0.12 -0.04 3.93 3.87 2elvA16 SER 3 H -0.00 -0.15 -0.14 -0.55 8.46 7.62 2elvA16 SER 3 HA -0.00 0.26 0.86 -0.75 4.49 4.86 2elvA16 SER 3 HB2 -0.00 -0.10 0.05 -0.04 3.95 3.86 2elvA16 SER 3 HB3 -0.00 0.05 0.01 -0.04 3.93 3.95 2elvA16 GLY 4 H -0.00 -0.09 0.02 -0.55 8.43 7.81 2elvA16 GLY 4 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.77 2elvA16 GLY 4 HA3 -0.01 0.31 0.81 -0.51 4.01 4.61 2elvA16 SER 5 H -0.00 0.15 0.06 -0.55 8.46 8.12 2elvA16 SER 5 HA -0.00 0.15 0.62 -0.75 4.49 4.50 2elvA16 SER 5 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 2elvA16 SER 5 HB3 0.00 0.00 0.22 -0.04 3.93 4.12 2elvA16 SER 6 H -0.00 0.40 0.04 -0.55 8.46 8.36 2elvA16 SER 6 HA -0.01 0.11 0.82 -0.75 4.49 4.66 2elvA16 SER 6 HB2 -0.01 0.02 -0.10 -0.04 3.95 3.82 2elvA16 SER 6 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 2elvA16 GLY 7 H -0.00 0.20 -0.05 -0.55 8.43 8.04 2elvA16 GLY 7 HA2 -0.00 0.10 0.50 -0.51 4.01 4.10 2elvA16 GLY 7 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 2elvA16 LEU 8 H 0.00 0.22 0.06 -0.55 8.37 8.11 2elvA16 LEU 8 HA 0.05 0.16 1.01 -0.75 4.35 4.82 2elvA16 LEU 8 HB2 0.00 0.01 0.00 -0.04 1.64 1.61 2elvA16 LEU 8 HB3 0.05 0.15 -0.06 -0.04 1.64 1.74 2elvA16 LEU 8 HG -0.01 -0.19 -0.36 -0.04 1.64 1.04 2elvA16 LEU 8 HD13 -0.06 0.03 -0.11 -0.04 0.93 0.75 2elvA16 LEU 8 HD23 -0.01 -0.02 -0.36 -0.04 0.89 0.47 2elvA16 LEU 9 H 0.06 0.18 0.27 -0.55 8.37 8.34 2elvA16 LEU 9 HA -0.06 0.21 0.84 -0.75 4.35 4.59 2elvA16 LEU 9 HB2 -0.21 0.00 0.15 -0.04 1.64 1.54 2elvA16 LEU 9 HB3 -0.35 -0.02 -0.04 -0.04 1.64 1.19 2elvA16 LEU 9 HG -0.05 0.00 -0.17 -0.04 1.64 1.38 2elvA16 LEU 9 HD13 -0.08 -0.00 -0.00 -0.04 0.93 0.80 2elvA16 LEU 9 HD23 -0.08 0.01 0.00 -0.04 0.89 0.78 2elvA16 TYR 10 H 0.15 0.07 0.04 -0.55 8.29 8.00 2elvA16 TYR 10 HA 0.06 0.13 0.51 -0.75 4.56 4.50 2elvA16 TYR 10 HB2 0.15 -0.13 -0.17 -0.04 3.06 2.87 2elvA16 TYR 10 HB3 0.07 0.05 -0.10 -0.04 2.98 2.96 2elvA16 TYR 10 HD2 0.05 0.05 -0.35 -0.04 7.15 6.86 2elvA16 TYR 10 HE2 0.02 0.20 0.07 -0.04 6.85 7.09 2elvA16 ASP 11 H 0.17 0.20 0.18 -0.55 8.40 8.41 2elvA16 ASP 11 HA 0.16 0.25 0.96 -0.75 4.63 5.25 2elvA16 ASP 11 HB2 0.06 0.09 -0.08 -0.04 2.71 2.73 2elvA16 ASP 11 HB3 0.07 -0.03 -0.01 -0.04 2.70 2.69 2elvA16 CYS 12 H 0.14 0.71 0.07 -0.55 8.50 8.87 2elvA16 CYS 12 HA -0.01 0.17 0.81 -0.75 4.58 4.79 2elvA16 CYS 12 HB2 0.35 0.11 -0.02 -0.04 2.97 3.37 2elvA16 CYS 12 HB3 0.20 -0.26 0.18 -0.04 2.97 3.05 2elvA16 HIS 13 H -0.40 0.25 0.18 -0.55 8.41 7.89 2elvA16 HIS 13 HA 0.04 0.17 0.48 -0.75 4.63 4.56 2elvA16 HIS 13 HB2 0.02 0.06 0.15 -0.04 3.26 3.45 2elvA16 HIS 13 HB3 0.04 0.04 0.08 -0.04 3.20 3.32 2elvA16 HIS 13 HD2 0.05 0.03 0.06 -0.04 6.97 7.06 2elvA16 HIS 13 HE1 0.02 0.04 -0.02 -0.04 7.75 7.75 2elvA16 ILE 14 H -0.06 -0.14 -0.55 -0.55 8.25 6.95 2elvA16 ILE 14 HA -0.01 0.24 0.70 -0.75 4.18 4.36 2elvA16 ILE 14 HB -0.35 -0.13 0.09 -0.04 1.89 1.46 2elvA16 ILE 14 HG12 -0.23 -0.18 0.00 -0.04 1.49 1.03 2elvA16 ILE 14 HG13 -0.11 0.06 0.04 -0.04 1.21 1.16 2elvA16 ILE 14 HG23 -0.77 0.04 -0.06 -0.04 0.93 0.09 2elvA16 ILE 14 HD13 0.12 0.05 -0.05 -0.04 0.88 0.96 2elvA16 CYS 15 H 0.08 -0.05 0.01 -0.55 8.50 7.99 2elvA16 CYS 15 HA 0.03 0.30 0.82 -0.75 4.58 4.98 2elvA16 CYS 15 HB2 0.11 0.06 0.10 -0.04 2.97 3.19 2elvA16 CYS 15 HB3 0.18 0.06 -0.03 -0.04 2.97 3.14 2elvA16 GLU 16 H 0.06 0.05 -0.19 -0.55 8.60 7.97 2elvA16 GLU 16 HA 0.05 0.18 0.36 -0.75 4.29 4.13 2elvA16 GLU 16 HB2 0.03 0.17 -0.35 -0.04 2.09 1.89 2elvA16 GLU 16 HB3 0.02 -0.03 0.25 -0.04 1.99 2.19 2elvA16 GLU 16 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 2elvA16 GLU 16 HG3 0.04 0.02 -0.19 -0.04 2.34 2.17 2elvA16 ARG 17 H 0.08 -0.10 -0.02 -0.55 8.46 7.86 2elvA16 ARG 17 HA -0.08 0.27 0.66 -0.75 4.34 4.45 2elvA16 ARG 17 HB2 0.01 -0.14 0.03 -0.04 1.90 1.76 2elvA16 ARG 17 HB3 -0.37 0.00 0.04 -0.04 1.80 1.44 2elvA16 ARG 17 HG2 -0.14 0.08 0.01 -0.04 1.67 1.58 2elvA16 ARG 17 HG3 -0.01 0.04 -0.13 -0.04 1.67 1.53 2elvA16 ARG 17 HD2 -0.19 -0.04 -0.04 -0.04 3.22 2.92 2elvA16 ARG 17 HD3 -0.45 -0.00 -0.01 -0.04 3.22 2.72 2elvA16 LYS 18 H -0.34 0.25 0.16 -0.55 8.42 7.93 2elvA16 LYS 18 HA 0.08 0.22 0.88 -0.75 4.32 4.75 2elvA16 LYS 18 HB2 -0.09 -0.06 -0.00 -0.04 1.87 1.68 2elvA16 LYS 18 HB3 0.00 0.06 -0.02 -0.04 1.79 1.79 2elvA16 LYS 18 HG2 0.02 0.18 -0.23 -0.04 1.46 1.38 2elvA16 LYS 18 HG3 -0.03 -0.00 -0.34 -0.04 1.46 1.05 2elvA16 LYS 18 HD2 0.01 0.07 -0.17 -0.04 1.69 1.56 2elvA16 LYS 18 HD3 0.01 -0.00 -0.13 -0.04 1.68 1.52 2elvA16 LYS 18 HE2 -0.03 -0.07 -0.07 -0.04 2.99 2.79 2elvA16 LYS 18 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 2elvA16 PHE 19 H 0.30 0.65 0.14 -0.55 8.34 8.88 2elvA16 PHE 19 HA 0.01 0.26 0.86 -0.75 4.62 5.00 2elvA16 PHE 19 HB2 0.03 -0.01 -0.12 -0.04 3.15 3.00 2elvA16 PHE 19 HB3 -0.02 -0.22 0.10 -0.04 3.06 2.88 2elvA16 PHE 19 HD2 -0.03 -0.05 -0.29 -0.04 7.28 6.87 2elvA16 PHE 19 HE2 -0.16 -0.02 -0.13 -0.04 7.38 7.02 2elvA16 PHE 19 HZ -1.00 0.01 -0.05 -0.04 7.32 6.24 2elvA16 LYS 20 H 0.23 0.06 0.20 -0.55 8.42 8.36 2elvA16 LYS 20 HA 0.18 0.21 1.01 -0.75 4.32 4.96 2elvA16 LYS 20 HB2 0.09 -0.08 0.18 -0.04 1.87 2.03 2elvA16 LYS 20 HB3 0.09 0.05 0.08 -0.04 1.79 1.98 2elvA16 LYS 20 HG2 0.06 -0.07 -0.11 -0.04 1.46 1.30 2elvA16 LYS 20 HG3 0.05 0.02 0.04 -0.04 1.46 1.52 2elvA16 LYS 20 HD2 0.07 0.01 0.26 -0.04 1.69 1.99 2elvA16 LYS 20 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 2elvA16 LYS 20 HE2 0.03 -0.01 0.03 -0.04 2.99 2.99 2elvA16 LYS 20 HE3 0.05 -0.10 0.05 -0.04 2.99 2.95 2elvA16 ASN 21 H 0.08 0.00 0.21 -0.55 8.53 8.28 2elvA16 ASN 21 HA 0.10 0.33 1.00 -0.75 4.76 5.43 2elvA16 ASN 21 HB2 -0.09 -0.05 0.13 -0.04 2.88 2.82 2elvA16 ASN 21 HB3 0.02 0.18 0.05 -0.04 2.79 3.00 2elvA16 ASN 21 HD21 0.05 -0.02 0.12 -0.04 7.03 7.14 2elvA16 ASN 21 HD22 0.03 0.11 0.12 -0.04 7.74 7.97 2elvA16 GLU 22 H -0.63 0.29 0.16 -0.55 8.60 7.87 2elvA16 GLU 22 HA -1.41 0.09 0.34 -0.75 4.29 2.55 2elvA16 GLU 22 HB2 -0.18 0.08 0.14 -0.04 2.09 2.08 2elvA16 GLU 22 HB3 -0.20 0.02 0.07 -0.04 1.99 1.84 2elvA16 GLU 22 HG2 -0.16 -0.05 0.05 -0.04 2.34 2.14 2elvA16 GLU 22 HG3 0.05 0.05 0.06 -0.04 2.34 2.45 2elvA16 LEU 23 H -0.26 0.05 -0.38 -0.55 8.37 7.23 2elvA16 LEU 23 HA -0.16 0.13 0.47 -0.75 4.35 4.04 2elvA16 LEU 23 HB2 -0.09 0.08 0.08 -0.04 1.64 1.67 2elvA16 LEU 23 HB3 -0.10 -0.08 0.12 -0.04 1.64 1.53 2elvA16 LEU 23 HG -0.08 0.02 -0.30 -0.04 1.64 1.24 2elvA16 LEU 23 HD13 -0.07 0.00 -0.01 -0.04 0.93 0.82 2elvA16 LEU 23 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.83 2elvA16 ASP 24 H -0.15 0.06 -0.03 -0.55 8.40 7.72 2elvA16 ASP 24 HA -0.11 0.10 0.32 -0.75 4.63 4.19 2elvA16 ASP 24 HB2 0.01 -0.06 0.19 -0.04 2.71 2.82 2elvA16 ASP 24 HB3 0.12 -0.04 0.07 -0.04 2.70 2.80 2elvA16 ARG 25 H -0.50 0.28 -0.55 -0.55 8.46 7.14 2elvA16 ARG 25 HA -2.41 0.09 0.41 -0.75 4.34 1.68 2elvA16 ARG 25 HB2 -0.26 -0.06 -0.11 -0.04 1.90 1.42 2elvA16 ARG 25 HB3 -0.31 0.10 -0.03 -0.04 1.80 1.52 2elvA16 ARG 25 HG2 -0.08 -0.02 -0.22 -0.04 1.67 1.31 2elvA16 ARG 25 HG3 0.23 -0.07 -0.41 -0.04 1.67 1.38 2elvA16 ARG 25 HD2 -0.09 -0.00 -0.38 -0.04 3.22 2.71 2elvA16 ARG 25 HD3 0.05 0.03 -0.27 -0.04 3.22 2.99 2elvA16 ASP 26 H -0.32 0.54 0.00 -0.55 8.40 8.07 2elvA16 ASP 26 HA -0.12 0.02 0.45 -0.75 4.63 4.23 2elvA16 ASP 26 HB2 -0.16 0.06 0.36 -0.04 2.71 2.93 2elvA16 ASP 26 HB3 -0.09 -0.01 0.03 -0.04 2.70 2.58 2elvA16 ARG 27 H -0.15 0.58 0.10 -0.55 8.46 8.44 2elvA16 ARG 27 HA -0.07 0.02 0.32 -0.75 4.34 3.85 2elvA16 ARG 27 HB2 -0.05 -0.00 0.04 -0.04 1.90 1.85 2elvA16 ARG 27 HB3 -0.08 -0.05 0.06 -0.04 1.80 1.70 2elvA16 ARG 27 HG2 -0.12 -0.00 -0.12 -0.04 1.67 1.39 2elvA16 ARG 27 HG3 -0.07 0.13 -0.28 -0.04 1.67 1.41 2elvA16 ARG 27 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 2elvA16 ARG 27 HD3 -0.02 -0.06 -0.06 -0.04 3.22 3.04 2elvA16 HIS 28 H -0.16 0.17 -0.96 -0.55 8.41 6.91 2elvA16 HIS 28 HA -0.09 0.03 0.46 -0.75 4.63 4.28 2elvA16 HIS 28 HB2 -0.03 0.01 0.11 -0.04 3.26 3.31 2elvA16 HIS 28 HB3 -0.51 0.20 0.20 -0.04 3.20 3.04 2elvA16 HIS 28 HD2 0.09 0.02 -0.04 -0.04 6.97 6.99 2elvA16 HIS 28 HE1 0.05 0.04 -0.06 -0.04 7.75 7.73 2elvA16 MET 29 H -0.12 0.53 0.06 -0.55 8.47 8.39 2elvA16 MET 29 HA -0.16 -0.07 0.36 -0.75 4.52 3.89 2elvA16 MET 29 HB2 -0.05 0.13 0.11 -0.04 2.15 2.30 2elvA16 MET 29 HB3 0.00 -0.05 0.10 -0.04 2.03 2.04 2elvA16 MET 29 HG2 -0.06 0.33 0.26 -0.04 2.63 3.12 2elvA16 MET 29 HG3 -0.04 -0.06 0.08 -0.04 2.56 2.50 2elvA16 MET 29 HE3 -0.25 0.00 0.05 -0.04 2.10 1.85 2elvA16 LEU 30 H -0.14 0.26 -0.88 -0.55 8.37 7.07 2elvA16 LEU 30 HA -0.03 -0.03 0.37 -0.75 4.35 3.90 2elvA16 LEU 30 HB2 -0.08 0.11 0.12 -0.04 1.64 1.74 2elvA16 LEU 30 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.55 2elvA16 LEU 30 HG -0.07 0.04 0.01 -0.04 1.64 1.58 2elvA16 LEU 30 HD13 -0.03 -0.04 0.08 -0.04 0.93 0.90 2elvA16 LEU 30 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.78 2elvA16 VAL 31 H -0.26 0.53 0.00 -0.55 8.24 7.96 2elvA16 VAL 31 HA -0.15 -0.02 0.32 -0.75 4.13 3.53 2elvA16 VAL 31 HB -0.20 -0.04 0.06 -0.04 2.12 1.90 2elvA16 VAL 31 HG13 -0.12 0.00 0.14 -0.04 0.97 0.95 2elvA16 VAL 31 HG23 -0.93 -0.03 -0.11 -0.04 0.95 -0.16 2elvA16 HIS 32 H -0.42 0.24 -0.55 -0.55 8.41 7.14 2elvA16 HIS 32 HA -0.06 0.05 0.56 -0.75 4.63 4.43 2elvA16 HIS 32 HB2 -0.05 0.14 0.17 -0.04 3.26 3.47 2elvA16 HIS 32 HB3 -0.01 -0.04 0.02 -0.04 3.20 3.12 2elvA16 HIS 32 HD2 -0.19 -0.03 0.06 -0.04 6.97 6.77 2elvA16 HIS 32 HE1 0.09 0.01 -0.09 -0.04 7.75 7.72 2elvA16 GLY 33 H 0.06 0.35 0.13 -0.55 8.43 8.42 2elvA16 GLY 33 HA2 0.12 -0.02 0.36 -0.51 4.01 3.97 2elvA16 GLY 33 HA3 0.17 0.01 0.46 -0.51 4.01 4.14 2elvA16 ASP 34 H 0.49 0.13 0.16 -0.55 8.40 8.63 2elvA16 ASP 34 HA 0.15 0.23 0.85 -0.75 4.63 5.11 2elvA16 ASP 34 HB2 0.15 -0.04 0.01 -0.04 2.71 2.80 2elvA16 ASP 34 HB3 0.25 -0.02 0.13 -0.04 2.70 3.02 2elvA16 LYS 35 H 0.13 0.41 -0.26 -0.55 8.42 8.14 2elvA16 LYS 35 HA 0.03 0.11 0.32 -0.75 4.32 4.02 2elvA16 LYS 35 HB2 0.08 0.08 -0.10 -0.04 1.87 1.89 2elvA16 LYS 35 HB3 0.05 -0.02 0.18 -0.04 1.79 1.95 2elvA16 LYS 35 HG2 0.07 0.01 -0.13 -0.04 1.46 1.36 2elvA16 LYS 35 HG3 0.05 -0.02 -0.09 -0.04 1.46 1.36 2elvA16 LYS 35 HD2 0.03 -0.01 0.03 -0.04 1.69 1.69 2elvA16 LYS 35 HD3 0.04 0.05 0.02 -0.04 1.68 1.75 2elvA16 LYS 35 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2elvA16 LYS 35 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2elvA16 TRP 36 H 0.10 -0.03 -0.41 -0.55 7.97 7.08 2elvA16 TRP 36 HA 0.01 0.27 0.73 -0.75 4.62 4.87 2elvA16 TRP 36 HB2 0.00 0.00 0.04 -0.04 3.23 3.23 2elvA16 TRP 36 HB3 0.01 0.12 -0.10 -0.04 3.23 3.22 2elvA16 TRP 36 HD1 0.01 -0.24 0.00 -0.04 7.22 6.95 2elvA16 TRP 36 HE1 -0.00 -0.00 0.03 -0.04 10.20 10.18 2elvA16 TRP 36 HE3 0.00 0.02 0.02 -0.04 7.59 7.59 2elvA16 TRP 36 HZ2 -0.01 -0.00 -0.00 -0.04 7.44 7.39 2elvA16 TRP 36 HZ3 -0.00 -0.00 0.00 -0.04 7.13 7.09 2elvA16 TRP 36 HH2 -0.00 -0.01 -0.00 -0.04 7.19 7.14