============================================================================= 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 -6.359 -2.728 -4.210 -99.200 -91.000 HIS 13 0.900 5.819 -0.752 -6.936 -99.200 -91.000 PHE 19 1.000 -0.436 -3.776 1.999 -99.200 -91.000 HIS 28 0.900 3.861 -1.520 2.242 -99.200 -91.000 HIS 32 0.900 8.131 -0.231 0.198 -99.200 -91.000 TRP 36 1.040 9.819 9.355 5.078 -99.200 -91.000 TRP6 36 1.020 10.607 8.962 7.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elvA1 GLY 1 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.61 2elvA1 GLY 1 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.58 2elvA1 SER 2 H -0.00 0.11 0.01 -0.55 8.46 8.03 2elvA1 SER 2 HA -0.00 0.23 0.88 -0.75 4.49 4.84 2elvA1 SER 2 HB2 -0.00 -0.03 0.19 -0.04 3.95 4.06 2elvA1 SER 2 HB3 -0.00 0.01 0.08 -0.04 3.93 3.97 2elvA1 SER 3 H -0.00 0.35 -0.01 -0.55 8.46 8.25 2elvA1 SER 3 HA -0.00 0.19 0.91 -0.75 4.49 4.83 2elvA1 SER 3 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.89 2elvA1 SER 3 HB3 -0.00 0.03 -0.09 -0.04 3.93 3.83 2elvA1 GLY 4 H -0.00 0.17 0.08 -0.55 8.43 8.13 2elvA1 GLY 4 HA2 -0.00 0.20 0.65 -0.51 4.01 4.34 2elvA1 GLY 4 HA3 -0.00 0.02 0.38 -0.51 4.01 3.91 2elvA1 SER 5 H -0.00 0.23 -0.75 -0.55 8.46 7.39 2elvA1 SER 5 HA -0.00 0.19 0.91 -0.75 4.49 4.84 2elvA1 SER 5 HB2 -0.00 0.00 -0.09 -0.04 3.95 3.82 2elvA1 SER 5 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.97 2elvA1 SER 6 H 0.00 0.32 -0.02 -0.55 8.46 8.22 2elvA1 SER 6 HA -0.00 0.06 0.46 -0.75 4.49 4.25 2elvA1 SER 6 HB2 -0.00 -0.06 0.08 -0.04 3.95 3.93 2elvA1 SER 6 HB3 -0.00 0.21 -0.06 -0.04 3.93 4.03 2elvA1 GLY 7 H 0.00 0.18 0.06 -0.55 8.43 8.12 2elvA1 GLY 7 HA2 0.02 0.21 0.74 -0.51 4.01 4.47 2elvA1 GLY 7 HA3 0.02 0.01 0.34 -0.51 4.01 3.86 2elvA1 LEU 8 H 0.02 0.20 -0.02 -0.55 8.37 8.02 2elvA1 LEU 8 HA 0.08 0.17 0.99 -0.75 4.35 4.83 2elvA1 LEU 8 HB2 0.01 -0.01 0.05 -0.04 1.64 1.64 2elvA1 LEU 8 HB3 0.03 0.15 -0.06 -0.04 1.64 1.72 2elvA1 LEU 8 HG 0.00 -0.25 -0.44 -0.04 1.64 0.91 2elvA1 LEU 8 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.77 2elvA1 LEU 8 HD23 0.00 0.04 -0.36 -0.04 0.89 0.54 2elvA1 LEU 9 H 0.15 0.18 0.29 -0.55 8.37 8.44 2elvA1 LEU 9 HA -0.03 0.22 0.91 -0.75 4.35 4.69 2elvA1 LEU 9 HB2 0.04 0.10 0.15 -0.04 1.64 1.88 2elvA1 LEU 9 HB3 -0.28 -0.04 -0.03 -0.04 1.64 1.25 2elvA1 LEU 9 HG 0.01 -0.02 -0.18 -0.04 1.64 1.40 2elvA1 LEU 9 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 2elvA1 LEU 9 HD23 -0.05 0.01 0.01 -0.04 0.89 0.82 2elvA1 TYR 10 H 0.35 0.06 -0.01 -0.55 8.29 8.13 2elvA1 TYR 10 HA 0.07 0.19 0.63 -0.75 4.56 4.69 2elvA1 TYR 10 HB2 0.16 -0.10 -0.24 -0.04 3.06 2.84 2elvA1 TYR 10 HB3 0.12 0.04 -0.10 -0.04 2.98 3.00 2elvA1 TYR 10 HD2 0.06 0.11 -0.26 -0.04 7.15 7.01 2elvA1 TYR 10 HE2 0.03 0.11 0.06 -0.04 6.85 7.01 2elvA1 ASP 11 H 0.20 0.23 0.15 -0.55 8.40 8.42 2elvA1 ASP 11 HA 0.13 0.10 0.91 -0.75 4.63 5.02 2elvA1 ASP 11 HB2 0.05 0.16 0.07 -0.04 2.71 2.95 2elvA1 ASP 11 HB3 0.06 0.03 -0.23 -0.04 2.70 2.52 2elvA1 CYS 12 H 0.11 0.67 0.08 -0.55 8.50 8.81 2elvA1 CYS 12 HA 0.15 0.14 0.61 -0.75 4.58 4.73 2elvA1 CYS 12 HB2 0.41 0.09 -0.01 -0.04 2.97 3.42 2elvA1 CYS 12 HB3 0.14 -0.26 0.12 -0.04 2.97 2.94 2elvA1 HIS 13 H -0.29 0.18 0.13 -0.55 8.41 7.88 2elvA1 HIS 13 HA 0.02 0.26 0.86 -0.75 4.63 5.02 2elvA1 HIS 13 HB2 0.01 0.05 0.19 -0.04 3.26 3.47 2elvA1 HIS 13 HB3 0.03 0.06 0.00 -0.04 3.20 3.25 2elvA1 HIS 13 HD2 0.05 0.04 0.04 -0.04 6.97 7.06 2elvA1 HIS 13 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 2elvA1 ILE 14 H -0.08 -0.18 -0.22 -0.55 8.25 7.22 2elvA1 ILE 14 HA -0.13 0.30 0.90 -0.75 4.18 4.50 2elvA1 ILE 14 HB -0.94 -0.12 0.06 -0.04 1.89 0.85 2elvA1 ILE 14 HG12 -0.54 0.06 -0.04 -0.04 1.49 0.93 2elvA1 ILE 14 HG13 -0.22 0.23 -0.19 -0.04 1.21 0.99 2elvA1 ILE 14 HG23 -0.62 0.03 -0.07 -0.04 0.93 0.23 2elvA1 ILE 14 HD13 -0.67 -0.08 -0.12 -0.04 0.88 -0.03 2elvA1 CYS 15 H 0.01 -0.10 0.09 -0.55 8.50 7.95 2elvA1 CYS 15 HA 0.01 0.33 0.86 -0.75 4.58 5.01 2elvA1 CYS 15 HB2 0.07 0.08 0.11 -0.04 2.97 3.18 2elvA1 CYS 15 HB3 0.15 0.08 -0.02 -0.04 2.97 3.14 2elvA1 GLU 16 H 0.01 -0.12 -0.17 -0.55 8.60 7.78 2elvA1 GLU 16 HA 0.02 0.19 0.30 -0.75 4.29 4.04 2elvA1 GLU 16 HB2 -0.00 0.18 -0.38 -0.04 2.09 1.85 2elvA1 GLU 16 HB3 -0.01 0.01 0.24 -0.04 1.99 2.19 2elvA1 GLU 16 HG2 0.01 0.03 0.00 -0.04 2.34 2.35 2elvA1 GLU 16 HG3 0.01 -0.02 -0.19 -0.04 2.34 2.10 2elvA1 ARG 17 H 0.02 -0.22 -0.18 -0.55 8.46 7.52 2elvA1 ARG 17 HA -0.15 0.26 0.57 -0.75 4.34 4.26 2elvA1 ARG 17 HB2 -0.09 -0.16 0.01 -0.04 1.90 1.63 2elvA1 ARG 17 HB3 -0.59 0.01 0.00 -0.04 1.80 1.19 2elvA1 ARG 17 HG2 -0.21 0.08 0.01 -0.04 1.67 1.52 2elvA1 ARG 17 HG3 -0.07 0.03 -0.11 -0.04 1.67 1.48 2elvA1 ARG 17 HD2 -0.14 0.05 -0.02 -0.04 3.22 3.07 2elvA1 ARG 17 HD3 -0.43 -0.06 -0.04 -0.04 3.22 2.65 2elvA1 LYS 18 H -0.43 0.24 0.15 -0.55 8.42 7.83 2elvA1 LYS 18 HA -0.07 0.10 0.88 -0.75 4.32 4.47 2elvA1 LYS 18 HB2 -0.12 -0.04 0.03 -0.04 1.87 1.70 2elvA1 LYS 18 HB3 -0.05 0.06 -0.02 -0.04 1.79 1.74 2elvA1 LYS 18 HG2 -0.04 0.17 -0.42 -0.04 1.46 1.12 2elvA1 LYS 18 HG3 -0.04 0.00 -0.12 -0.04 1.46 1.26 2elvA1 LYS 18 HD2 0.04 0.24 -0.09 -0.04 1.69 1.83 2elvA1 LYS 18 HD3 0.01 -0.03 -0.11 -0.04 1.68 1.51 2elvA1 LYS 18 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.81 2elvA1 LYS 18 HE3 0.01 -0.04 -0.20 -0.04 2.99 2.72 2elvA1 PHE 19 H 0.18 0.57 0.10 -0.55 8.34 8.64 2elvA1 PHE 19 HA -0.00 0.26 0.91 -0.75 4.62 5.04 2elvA1 PHE 19 HB2 0.03 0.01 -0.11 -0.04 3.15 3.04 2elvA1 PHE 19 HB3 -0.02 -0.22 0.10 -0.04 3.06 2.88 2elvA1 PHE 19 HD2 -0.01 -0.03 -0.21 -0.04 7.28 6.99 2elvA1 PHE 19 HE2 -0.09 -0.01 -0.10 -0.04 7.38 7.13 2elvA1 PHE 19 HZ -1.01 0.01 -0.06 -0.04 7.32 6.23 2elvA1 LYS 20 H 0.22 0.05 0.22 -0.55 8.42 8.35 2elvA1 LYS 20 HA 0.15 0.21 0.99 -0.75 4.32 4.92 2elvA1 LYS 20 HB2 0.08 -0.13 0.18 -0.04 1.87 1.96 2elvA1 LYS 20 HB3 0.08 0.10 0.15 -0.04 1.79 2.07 2elvA1 LYS 20 HG2 0.07 0.13 0.01 -0.04 1.46 1.62 2elvA1 LYS 20 HG3 0.08 -0.08 0.13 -0.04 1.46 1.54 2elvA1 LYS 20 HD2 0.04 0.03 0.10 -0.04 1.69 1.82 2elvA1 LYS 20 HD3 0.03 0.02 0.05 -0.04 1.68 1.74 2elvA1 LYS 20 HE2 0.04 -0.02 0.05 -0.04 2.99 3.02 2elvA1 LYS 20 HE3 0.04 -0.06 0.05 -0.04 2.99 2.98 2elvA1 ASN 21 H 0.04 0.01 0.22 -0.55 8.53 8.26 2elvA1 ASN 21 HA 0.09 0.35 0.96 -0.75 4.76 5.41 2elvA1 ASN 21 HB2 -0.14 -0.15 0.15 -0.04 2.88 2.69 2elvA1 ASN 21 HB3 0.01 0.20 0.08 -0.04 2.79 3.04 2elvA1 ASN 21 HD21 -0.01 0.08 0.05 -0.04 7.03 7.11 2elvA1 ASN 21 HD22 -0.00 0.12 0.03 -0.04 7.74 7.84 2elvA1 GLU 22 H -0.79 0.29 0.16 -0.55 8.60 7.71 2elvA1 GLU 22 HA -1.18 0.11 0.38 -0.75 4.29 2.85 2elvA1 GLU 22 HB2 -0.38 0.06 0.14 -0.04 2.09 1.88 2elvA1 GLU 22 HB3 -0.22 0.05 0.01 -0.04 1.99 1.79 2elvA1 GLU 22 HG2 -0.09 -0.03 0.08 -0.04 2.34 2.26 2elvA1 GLU 22 HG3 0.12 0.03 0.05 -0.04 2.34 2.50 2elvA1 LEU 23 H -0.28 0.04 -0.34 -0.55 8.37 7.23 2elvA1 LEU 23 HA -0.16 0.16 0.50 -0.75 4.35 4.09 2elvA1 LEU 23 HB2 -0.10 0.09 0.08 -0.04 1.64 1.67 2elvA1 LEU 23 HB3 -0.12 -0.08 0.12 -0.04 1.64 1.51 2elvA1 LEU 23 HG -0.10 0.02 -0.33 -0.04 1.64 1.19 2elvA1 LEU 23 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.82 2elvA1 LEU 23 HD23 -0.05 0.03 -0.01 -0.04 0.89 0.82 2elvA1 ASP 24 H -0.19 0.05 -0.04 -0.55 8.40 7.67 2elvA1 ASP 24 HA -0.21 0.13 0.34 -0.75 4.63 4.14 2elvA1 ASP 24 HB2 -0.05 -0.15 0.20 -0.04 2.71 2.67 2elvA1 ASP 24 HB3 0.07 0.09 0.02 -0.04 2.70 2.84 2elvA1 ARG 25 H -0.47 0.21 -0.51 -0.55 8.46 7.14 2elvA1 ARG 25 HA -2.03 0.11 0.46 -0.75 4.34 2.13 2elvA1 ARG 25 HB2 0.02 -0.04 -0.11 -0.04 1.90 1.73 2elvA1 ARG 25 HB3 -0.17 0.07 -0.04 -0.04 1.80 1.62 2elvA1 ARG 25 HG2 0.37 -0.04 -0.16 -0.04 1.67 1.80 2elvA1 ARG 25 HG3 0.39 -0.03 -0.39 -0.04 1.67 1.60 2elvA1 ARG 25 HD2 0.04 -0.01 -0.42 -0.04 3.22 2.78 2elvA1 ARG 25 HD3 0.18 0.02 -0.18 -0.04 3.22 3.20 2elvA1 ASP 26 H -0.28 0.45 -0.14 -0.55 8.40 7.88 2elvA1 ASP 26 HA -0.09 0.01 0.45 -0.75 4.63 4.25 2elvA1 ASP 26 HB2 -0.14 0.01 0.38 -0.04 2.71 2.92 2elvA1 ASP 26 HB3 -0.08 -0.02 0.03 -0.04 2.70 2.59 2elvA1 ARG 27 H -0.16 0.59 0.07 -0.55 8.46 8.40 2elvA1 ARG 27 HA -0.08 0.03 0.32 -0.75 4.34 3.85 2elvA1 ARG 27 HB2 -0.07 0.01 0.06 -0.04 1.90 1.86 2elvA1 ARG 27 HB3 -0.09 -0.03 0.09 -0.04 1.80 1.73 2elvA1 ARG 27 HG2 -0.17 0.09 -0.01 -0.04 1.67 1.54 2elvA1 ARG 27 HG3 -0.14 0.10 -0.27 -0.04 1.67 1.32 2elvA1 ARG 27 HD2 -0.05 0.01 -0.06 -0.04 3.22 3.07 2elvA1 ARG 27 HD3 -0.07 -0.06 -0.06 -0.04 3.22 2.99 2elvA1 HIS 28 H -0.19 0.10 -1.12 -0.55 8.41 6.65 2elvA1 HIS 28 HA -0.14 0.08 0.54 -0.75 4.63 4.35 2elvA1 HIS 28 HB2 -0.17 0.04 0.08 -0.04 3.26 3.18 2elvA1 HIS 28 HB3 -0.50 0.16 0.17 -0.04 3.20 2.99 2elvA1 HIS 28 HD2 0.29 -0.02 -0.06 -0.04 6.97 7.14 2elvA1 HIS 28 HE1 -0.01 0.04 -0.06 -0.04 7.75 7.68 2elvA1 MET 29 H -0.14 0.58 0.11 -0.55 8.47 8.47 2elvA1 MET 29 HA -0.22 -0.06 0.37 -0.75 4.52 3.85 2elvA1 MET 29 HB2 -0.06 0.16 0.14 -0.04 2.15 2.34 2elvA1 MET 29 HB3 -0.03 -0.08 0.10 -0.04 2.03 1.98 2elvA1 MET 29 HG2 -0.04 0.26 0.16 -0.04 2.63 2.97 2elvA1 MET 29 HG3 0.02 -0.04 0.04 -0.04 2.56 2.54 2elvA1 MET 29 HE3 -0.25 -0.00 0.05 -0.04 2.10 1.85 2elvA1 LEU 30 H -0.17 0.26 -0.82 -0.55 8.37 7.10 2elvA1 LEU 30 HA -0.07 -0.05 0.37 -0.75 4.35 3.85 2elvA1 LEU 30 HB2 -0.11 0.12 0.04 -0.04 1.64 1.65 2elvA1 LEU 30 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.53 2elvA1 LEU 30 HG -0.08 0.09 -0.04 -0.04 1.64 1.56 2elvA1 LEU 30 HD13 -0.02 -0.03 0.04 -0.04 0.93 0.88 2elvA1 LEU 30 HD23 -0.02 -0.05 -0.08 -0.04 0.89 0.70 2elvA1 VAL 31 H -0.36 0.58 -0.09 -0.55 8.24 7.82 2elvA1 VAL 31 HA -0.42 0.01 0.35 -0.75 4.13 3.31 2elvA1 VAL 31 HB -0.33 -0.04 0.10 -0.04 2.12 1.80 2elvA1 VAL 31 HG13 -0.18 0.02 0.14 -0.04 0.97 0.91 2elvA1 VAL 31 HG23 -1.02 -0.04 -0.10 -0.04 0.95 -0.25 2elvA1 HIS 32 H -0.39 0.30 -0.67 -0.55 8.41 7.10 2elvA1 HIS 32 HA -0.13 0.12 0.76 -0.75 4.63 4.62 2elvA1 HIS 32 HB2 -0.15 0.05 0.20 -0.04 3.26 3.33 2elvA1 HIS 32 HB3 -0.09 -0.04 0.02 -0.04 3.20 3.05 2elvA1 HIS 32 HD2 -0.33 -0.05 0.01 -0.04 6.97 6.55 2elvA1 HIS 32 HE1 0.02 0.02 -0.12 -0.04 7.75 7.64 2elvA1 GLY 33 H 0.00 0.41 0.20 -0.55 8.43 8.49 2elvA1 GLY 33 HA2 0.06 0.00 0.44 -0.51 4.01 3.99 2elvA1 GLY 33 HA3 0.04 -0.04 0.34 -0.51 4.01 3.84 2elvA1 ASP 34 H 0.09 0.12 0.13 -0.55 8.40 8.19 2elvA1 ASP 34 HA 0.35 0.20 0.52 -0.75 4.63 4.95 2elvA1 ASP 34 HB2 0.11 -0.03 0.17 -0.04 2.71 2.91 2elvA1 ASP 34 HB3 0.18 0.01 0.18 -0.04 2.70 3.03 2elvA1 LYS 35 H 0.18 0.42 -0.82 -0.55 8.42 7.65 2elvA1 LYS 35 HA 0.09 0.15 0.60 -0.75 4.32 4.41 2elvA1 LYS 35 HB2 0.09 0.03 0.00 -0.04 1.87 1.96 2elvA1 LYS 35 HB3 0.07 0.01 -0.03 -0.04 1.79 1.80 2elvA1 LYS 35 HG2 0.04 0.00 -0.04 -0.04 1.46 1.42 2elvA1 LYS 35 HG3 0.06 0.03 -0.11 -0.04 1.46 1.40 2elvA1 LYS 35 HD2 0.05 -0.01 -0.08 -0.04 1.69 1.62 2elvA1 LYS 35 HD3 0.07 -0.05 -0.24 -0.04 1.68 1.42 2elvA1 LYS 35 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 2elvA1 LYS 35 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 2elvA1 TRP 36 H 0.47 0.24 -0.06 -0.55 7.97 8.06 2elvA1 TRP 36 HA -0.02 0.04 0.13 -0.75 4.62 4.01 2elvA1 TRP 36 HB2 -0.02 -0.02 0.02 -0.04 3.23 3.18 2elvA1 TRP 36 HB3 -0.03 0.06 0.03 -0.04 3.23 3.24 2elvA1 TRP 36 HD1 -0.01 -0.14 -0.17 -0.04 7.22 6.85 2elvA1 TRP 36 HE1 -0.01 -0.01 -0.05 -0.04 10.20 10.10 2elvA1 TRP 36 HE3 -0.02 -0.03 -0.01 -0.04 7.59 7.49 2elvA1 TRP 36 HZ2 -0.00 -0.01 -0.02 -0.04 7.44 7.37 2elvA1 TRP 36 HZ3 -0.01 -0.03 -0.01 -0.04 7.13 7.04 2elvA1 TRP 36 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.11