============================================================================= 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 -6.266 -2.617 -4.201 -99.200 -91.000 HIS 13 0.900 7.265 -1.427 -6.694 -99.200 -91.000 PHE 19 1.000 -0.519 -3.802 2.141 -99.200 -91.000 HIS 28 0.900 3.569 -1.701 2.076 -99.200 -91.000 HIS 32 0.900 8.120 -0.131 0.256 -99.200 -91.000 TRP 36 1.040 12.095 10.350 4.130 -99.200 -91.000 TRP6 36 1.020 11.744 11.338 6.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elvA9 GLY 1 HA2 -0.00 -0.12 0.22 -0.51 4.01 3.61 2elvA9 GLY 1 HA3 -0.00 -0.01 0.19 -0.51 4.01 3.68 2elvA9 SER 2 H -0.00 0.10 0.02 -0.55 8.46 8.03 2elvA9 SER 2 HA -0.00 0.26 0.91 -0.75 4.49 4.91 2elvA9 SER 2 HB2 -0.00 0.04 -0.04 -0.04 3.95 3.91 2elvA9 SER 2 HB3 -0.00 -0.05 0.12 -0.04 3.93 3.95 2elvA9 SER 3 H -0.00 0.10 -0.20 -0.55 8.46 7.80 2elvA9 SER 3 HA -0.00 0.02 0.39 -0.75 4.49 4.14 2elvA9 SER 3 HB2 -0.00 -0.08 0.12 -0.04 3.95 3.95 2elvA9 SER 3 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 2elvA9 GLY 4 H -0.01 0.05 0.07 -0.55 8.43 8.00 2elvA9 GLY 4 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 2elvA9 GLY 4 HA3 -0.01 0.29 0.73 -0.51 4.01 4.51 2elvA9 SER 5 H -0.01 0.21 -0.04 -0.55 8.46 8.07 2elvA9 SER 5 HA -0.01 0.12 0.34 -0.75 4.49 4.19 2elvA9 SER 5 HB2 -0.01 -0.08 0.08 -0.04 3.95 3.90 2elvA9 SER 5 HB3 -0.01 0.05 0.04 -0.04 3.93 3.97 2elvA9 SER 6 H -0.01 -0.08 -0.38 -0.55 8.46 7.45 2elvA9 SER 6 HA -0.01 0.09 0.47 -0.75 4.49 4.29 2elvA9 SER 6 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.93 2elvA9 SER 6 HB3 -0.00 -0.00 0.18 -0.04 3.93 4.07 2elvA9 GLY 7 H -0.01 0.43 0.15 -0.55 8.43 8.46 2elvA9 GLY 7 HA2 0.01 -0.04 0.38 -0.51 4.01 3.85 2elvA9 GLY 7 HA3 0.01 0.09 0.42 -0.51 4.01 4.01 2elvA9 LEU 8 H 0.00 0.28 0.06 -0.55 8.37 8.16 2elvA9 LEU 8 HA 0.05 0.05 0.84 -0.75 4.35 4.54 2elvA9 LEU 8 HB2 -0.00 0.00 0.08 -0.04 1.64 1.68 2elvA9 LEU 8 HB3 0.02 0.17 0.08 -0.04 1.64 1.87 2elvA9 LEU 8 HG -0.01 -0.01 -0.03 -0.04 1.64 1.55 2elvA9 LEU 8 HD13 -0.05 0.00 -0.10 -0.04 0.93 0.75 2elvA9 LEU 8 HD23 0.01 0.02 -0.32 -0.04 0.89 0.56 2elvA9 LEU 9 H 0.04 0.15 0.39 -0.55 8.37 8.40 2elvA9 LEU 9 HA -0.10 0.22 0.91 -0.75 4.35 4.62 2elvA9 LEU 9 HB2 -0.27 0.06 0.15 -0.04 1.64 1.53 2elvA9 LEU 9 HB3 -0.40 -0.05 0.05 -0.04 1.64 1.19 2elvA9 LEU 9 HG -0.06 0.04 -0.23 -0.04 1.64 1.35 2elvA9 LEU 9 HD13 -0.05 0.00 0.04 -0.04 0.93 0.89 2elvA9 LEU 9 HD23 -0.09 -0.00 0.01 -0.04 0.89 0.77 2elvA9 TYR 10 H 0.14 0.11 0.07 -0.55 8.29 8.07 2elvA9 TYR 10 HA 0.06 0.22 0.83 -0.75 4.56 4.91 2elvA9 TYR 10 HB2 0.15 -0.09 -0.19 -0.04 3.06 2.88 2elvA9 TYR 10 HB3 0.11 0.01 -0.11 -0.04 2.98 2.95 2elvA9 TYR 10 HD2 0.06 0.06 -0.40 -0.04 7.15 6.83 2elvA9 TYR 10 HE2 0.02 0.05 0.03 -0.04 6.85 6.91 2elvA9 ASP 11 H 0.19 0.24 0.12 -0.55 8.40 8.40 2elvA9 ASP 11 HA 0.09 0.08 0.87 -0.75 4.63 4.92 2elvA9 ASP 11 HB2 0.04 0.19 -0.00 -0.04 2.71 2.90 2elvA9 ASP 11 HB3 0.04 0.03 -0.18 -0.04 2.70 2.55 2elvA9 CYS 12 H 0.07 0.64 -0.00 -0.55 8.50 8.65 2elvA9 CYS 12 HA 0.16 0.12 0.61 -0.75 4.58 4.71 2elvA9 CYS 12 HB2 0.31 0.08 -0.00 -0.04 2.97 3.32 2elvA9 CYS 12 HB3 0.11 -0.06 0.03 -0.04 2.97 3.01 2elvA9 HIS 13 H -0.16 0.03 0.21 -0.55 8.41 7.94 2elvA9 HIS 13 HA 0.02 0.31 0.89 -0.75 4.63 5.10 2elvA9 HIS 13 HB2 0.01 0.07 0.05 -0.04 3.26 3.36 2elvA9 HIS 13 HB3 0.03 0.06 0.00 -0.04 3.20 3.25 2elvA9 HIS 13 HD2 0.05 0.03 0.07 -0.04 6.97 7.07 2elvA9 HIS 13 HE1 -0.02 0.04 -0.01 -0.04 7.75 7.71 2elvA9 ILE 14 H -0.78 -0.06 0.15 -0.55 8.25 7.01 2elvA9 ILE 14 HA -0.18 0.16 0.41 -0.75 4.18 3.82 2elvA9 ILE 14 HB -1.25 -0.16 0.16 -0.04 1.89 0.60 2elvA9 ILE 14 HG12 -0.55 0.09 0.06 -0.04 1.49 1.05 2elvA9 ILE 14 HG13 -0.62 0.03 0.08 -0.04 1.21 0.66 2elvA9 ILE 14 HG23 -0.59 0.04 -0.06 -0.04 0.93 0.28 2elvA9 ILE 14 HD13 -0.63 -0.03 0.13 -0.04 0.88 0.31 2elvA9 CYS 15 H -0.08 -0.03 -0.06 -0.55 8.50 7.78 2elvA9 CYS 15 HA 0.01 0.29 0.72 -0.75 4.58 4.84 2elvA9 CYS 15 HB2 0.11 0.07 0.07 -0.04 2.97 3.17 2elvA9 CYS 15 HB3 0.19 0.05 -0.02 -0.04 2.97 3.16 2elvA9 GLU 16 H 0.00 -0.11 -0.81 -0.55 8.60 7.13 2elvA9 GLU 16 HA 0.03 0.34 0.16 -0.75 4.29 4.06 2elvA9 GLU 16 HB2 0.01 0.16 -0.43 -0.04 2.09 1.79 2elvA9 GLU 16 HB3 0.00 -0.03 0.21 -0.04 1.99 2.13 2elvA9 GLU 16 HG2 0.03 0.09 -0.14 -0.04 2.34 2.28 2elvA9 GLU 16 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.23 2elvA9 ARG 17 H 0.03 -0.22 -0.34 -0.55 8.46 7.37 2elvA9 ARG 17 HA -0.15 0.22 0.42 -0.75 4.34 4.09 2elvA9 ARG 17 HB2 -0.14 -0.15 -0.02 -0.04 1.90 1.55 2elvA9 ARG 17 HB3 -0.67 0.02 0.01 -0.04 1.80 1.12 2elvA9 ARG 17 HG2 -0.02 0.11 -0.14 -0.04 1.67 1.58 2elvA9 ARG 17 HG3 0.05 -0.02 -0.05 -0.04 1.67 1.61 2elvA9 ARG 17 HD2 -0.08 0.01 -0.01 -0.04 3.22 3.11 2elvA9 ARG 17 HD3 -0.44 -0.01 0.04 -0.04 3.22 2.77 2elvA9 LYS 18 H -0.54 0.24 0.16 -0.55 8.42 7.72 2elvA9 LYS 18 HA -0.12 0.09 0.85 -0.75 4.32 4.39 2elvA9 LYS 18 HB2 -0.16 -0.04 0.01 -0.04 1.87 1.64 2elvA9 LYS 18 HB3 -0.09 0.05 0.00 -0.04 1.79 1.71 2elvA9 LYS 18 HG2 -0.03 0.02 0.12 -0.04 1.46 1.53 2elvA9 LYS 18 HG3 -0.06 0.07 -0.27 -0.04 1.46 1.16 2elvA9 LYS 18 HD2 -0.04 -0.04 -0.07 -0.04 1.69 1.50 2elvA9 LYS 18 HD3 -0.02 0.03 -0.09 -0.04 1.68 1.56 2elvA9 LYS 18 HE2 -0.00 -0.01 -0.10 -0.04 2.99 2.83 2elvA9 LYS 18 HE3 -0.01 0.04 -0.07 -0.04 2.99 2.90 2elvA9 PHE 19 H 0.13 0.71 0.20 -0.55 8.34 8.83 2elvA9 PHE 19 HA 0.00 0.23 0.83 -0.75 4.62 4.93 2elvA9 PHE 19 HB2 0.04 0.02 -0.13 -0.04 3.15 3.04 2elvA9 PHE 19 HB3 0.00 -0.23 0.08 -0.04 3.06 2.87 2elvA9 PHE 19 HD2 -0.04 -0.04 -0.20 -0.04 7.28 6.95 2elvA9 PHE 19 HE2 -0.34 -0.03 -0.09 -0.04 7.38 6.88 2elvA9 PHE 19 HZ -0.86 -0.01 -0.04 -0.04 7.32 6.36 2elvA9 LYS 20 H 0.25 0.04 0.20 -0.55 8.42 8.35 2elvA9 LYS 20 HA 0.15 0.21 1.04 -0.75 4.32 4.96 2elvA9 LYS 20 HB2 0.09 0.05 0.04 -0.04 1.87 2.01 2elvA9 LYS 20 HB3 0.10 -0.11 0.17 -0.04 1.79 1.91 2elvA9 LYS 20 HG2 0.08 -0.07 -0.07 -0.04 1.46 1.36 2elvA9 LYS 20 HG3 0.07 0.28 0.16 -0.04 1.46 1.94 2elvA9 LYS 20 HD2 0.05 -0.05 0.01 -0.04 1.69 1.66 2elvA9 LYS 20 HD3 0.04 -0.00 0.02 -0.04 1.68 1.69 2elvA9 LYS 20 HE2 0.04 -0.03 -0.11 -0.04 2.99 2.85 2elvA9 LYS 20 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2elvA9 ASN 21 H 0.13 -0.02 0.22 -0.55 8.53 8.31 2elvA9 ASN 21 HA 0.29 0.35 0.94 -0.75 4.76 5.58 2elvA9 ASN 21 HB2 -0.05 -0.16 0.16 -0.04 2.88 2.80 2elvA9 ASN 21 HB3 0.06 0.19 0.10 -0.04 2.79 3.10 2elvA9 ASN 21 HD21 0.04 0.12 0.03 -0.04 7.03 7.19 2elvA9 ASN 21 HD22 0.03 0.08 0.07 -0.04 7.74 7.88 2elvA9 GLU 22 H -0.29 0.28 0.18 -0.55 8.60 8.21 2elvA9 GLU 22 HA -1.57 0.13 0.41 -0.75 4.29 2.51 2elvA9 GLU 22 HB2 -0.40 0.07 0.14 -0.04 2.09 1.86 2elvA9 GLU 22 HB3 -0.26 0.03 0.03 -0.04 1.99 1.75 2elvA9 GLU 22 HG2 -0.28 -0.05 0.08 -0.04 2.34 2.06 2elvA9 GLU 22 HG3 -0.28 0.05 0.04 -0.04 2.34 2.11 2elvA9 LEU 23 H -0.22 0.07 -0.21 -0.55 8.37 7.46 2elvA9 LEU 23 HA -0.17 0.15 0.53 -0.75 4.35 4.11 2elvA9 LEU 23 HB2 -0.09 0.09 0.08 -0.04 1.64 1.67 2elvA9 LEU 23 HB3 -0.10 -0.06 0.11 -0.04 1.64 1.55 2elvA9 LEU 23 HG -0.10 0.02 -0.35 -0.04 1.64 1.18 2elvA9 LEU 23 HD13 -0.08 0.01 0.01 -0.04 0.93 0.84 2elvA9 LEU 23 HD23 -0.05 0.03 -0.02 -0.04 0.89 0.81 2elvA9 ASP 24 H -0.17 0.04 -0.12 -0.55 8.40 7.61 2elvA9 ASP 24 HA -0.23 0.13 0.34 -0.75 4.63 4.12 2elvA9 ASP 24 HB2 -0.03 -0.11 0.17 -0.04 2.71 2.70 2elvA9 ASP 24 HB3 0.05 0.10 0.03 -0.04 2.70 2.83 2elvA9 ARG 25 H -0.45 0.16 -0.59 -0.55 8.46 7.03 2elvA9 ARG 25 HA -1.69 0.15 0.56 -0.75 4.34 2.60 2elvA9 ARG 25 HB2 0.09 -0.02 -0.14 -0.04 1.90 1.79 2elvA9 ARG 25 HB3 -0.19 0.08 -0.05 -0.04 1.80 1.59 2elvA9 ARG 25 HG2 0.34 -0.04 -0.16 -0.04 1.67 1.77 2elvA9 ARG 25 HG3 0.35 -0.03 -0.40 -0.04 1.67 1.56 2elvA9 ARG 25 HD2 0.07 -0.01 -0.43 -0.04 3.22 2.81 2elvA9 ARG 25 HD3 0.19 -0.00 -0.21 -0.04 3.22 3.16 2elvA9 ASP 26 H -0.29 0.40 -0.11 -0.55 8.40 7.86 2elvA9 ASP 26 HA -0.08 0.03 0.45 -0.75 4.63 4.28 2elvA9 ASP 26 HB2 -0.16 -0.04 0.38 -0.04 2.71 2.85 2elvA9 ASP 26 HB3 -0.09 -0.01 0.03 -0.04 2.70 2.58 2elvA9 ARG 27 H -0.16 0.53 0.08 -0.55 8.46 8.36 2elvA9 ARG 27 HA -0.08 0.04 0.34 -0.75 4.34 3.89 2elvA9 ARG 27 HB2 -0.07 0.01 0.07 -0.04 1.90 1.86 2elvA9 ARG 27 HB3 -0.09 -0.03 0.11 -0.04 1.80 1.74 2elvA9 ARG 27 HG2 -0.16 0.13 -0.04 -0.04 1.67 1.57 2elvA9 ARG 27 HG3 -0.13 0.08 -0.32 -0.04 1.67 1.26 2elvA9 ARG 27 HD2 -0.06 -0.02 -0.05 -0.04 3.22 3.05 2elvA9 ARG 27 HD3 -0.06 -0.04 -0.07 -0.04 3.22 3.01 2elvA9 HIS 28 H -0.16 0.08 -1.03 -0.55 8.41 6.76 2elvA9 HIS 28 HA -0.10 0.08 0.49 -0.75 4.63 4.34 2elvA9 HIS 28 HB2 -0.17 0.05 0.09 -0.04 3.26 3.19 2elvA9 HIS 28 HB3 -0.52 0.07 0.15 -0.04 3.20 2.86 2elvA9 HIS 28 HD2 0.19 0.04 -0.09 -0.04 6.97 7.08 2elvA9 HIS 28 HE1 0.18 0.03 -0.06 -0.04 7.75 7.85 2elvA9 MET 29 H 0.03 0.63 0.05 -0.55 8.47 8.63 2elvA9 MET 29 HA 0.03 -0.08 0.36 -0.75 4.52 4.08 2elvA9 MET 29 HB2 0.01 0.22 0.17 -0.04 2.15 2.52 2elvA9 MET 29 HB3 0.07 -0.07 0.09 -0.04 2.03 2.07 2elvA9 MET 29 HG2 0.14 0.32 0.13 -0.04 2.63 3.18 2elvA9 MET 29 HG3 0.10 -0.03 0.05 -0.04 2.56 2.64 2elvA9 MET 29 HE3 0.09 0.02 0.07 -0.04 2.10 2.24 2elvA9 LEU 30 H -0.12 0.24 -0.90 -0.55 8.37 7.04 2elvA9 LEU 30 HA -0.05 -0.05 0.40 -0.75 4.35 3.90 2elvA9 LEU 30 HB2 -0.09 0.13 0.09 -0.04 1.64 1.73 2elvA9 LEU 30 HB3 -0.06 -0.04 0.04 -0.04 1.64 1.53 2elvA9 LEU 30 HG -0.08 0.05 0.00 -0.04 1.64 1.58 2elvA9 LEU 30 HD13 -0.06 -0.04 0.08 -0.04 0.93 0.86 2elvA9 LEU 30 HD23 -0.05 -0.04 -0.03 -0.04 0.89 0.73 2elvA9 VAL 31 H -0.28 0.51 -0.03 -0.55 8.24 7.89 2elvA9 VAL 31 HA -0.10 0.01 0.32 -0.75 4.13 3.61 2elvA9 VAL 31 HB -0.21 -0.04 0.10 -0.04 2.12 1.93 2elvA9 VAL 31 HG13 -0.22 -0.01 0.15 -0.04 0.97 0.84 2elvA9 VAL 31 HG23 -1.06 0.02 -0.18 -0.04 0.95 -0.31 2elvA9 HIS 32 H -0.33 0.24 -0.82 -0.55 8.41 6.95 2elvA9 HIS 32 HA -0.00 0.11 0.73 -0.75 4.63 4.72 2elvA9 HIS 32 HB2 -0.05 0.07 0.14 -0.04 3.26 3.39 2elvA9 HIS 32 HB3 -0.02 -0.06 0.04 -0.04 3.20 3.13 2elvA9 HIS 32 HD2 -0.15 -0.03 0.09 -0.04 6.97 6.84 2elvA9 HIS 32 HE1 0.01 0.04 -0.09 -0.04 7.75 7.67 2elvA9 GLY 33 H 0.05 0.28 0.19 -0.55 8.43 8.40 2elvA9 GLY 33 HA2 0.08 -0.11 0.40 -0.51 4.01 3.87 2elvA9 GLY 33 HA3 0.03 -0.02 0.40 -0.51 4.01 3.91 2elvA9 ASP 34 H 0.09 0.08 0.15 -0.55 8.40 8.18 2elvA9 ASP 34 HA 0.37 0.27 0.87 -0.75 4.63 5.38 2elvA9 ASP 34 HB2 0.12 0.08 0.12 -0.04 2.71 2.98 2elvA9 ASP 34 HB3 0.11 -0.03 0.14 -0.04 2.70 2.88 2elvA9 LYS 35 H 0.01 0.17 -0.45 -0.55 8.42 7.59 2elvA9 LYS 35 HA -0.03 0.04 0.29 -0.75 4.32 3.87 2elvA9 LYS 35 HB2 -0.15 0.01 0.06 -0.04 1.87 1.75 2elvA9 LYS 35 HB3 -0.12 -0.03 0.05 -0.04 1.79 1.65 2elvA9 LYS 35 HG2 -0.65 0.07 -0.38 -0.04 1.46 0.47 2elvA9 LYS 35 HG3 -0.40 -0.00 -0.10 -0.04 1.46 0.91 2elvA9 LYS 35 HD2 -0.21 0.00 -0.16 -0.04 1.69 1.29 2elvA9 LYS 35 HD3 -0.75 0.04 -0.09 -0.04 1.68 0.85 2elvA9 LYS 35 HE2 -0.15 -0.06 -0.02 -0.04 2.99 2.71 2elvA9 LYS 35 HE3 -0.12 0.09 -0.02 -0.04 2.99 2.90 2elvA9 TRP 36 H 0.06 0.01 -0.98 -0.55 7.97 6.52 2elvA9 TRP 36 HA -0.00 0.02 0.11 -0.75 4.62 4.00 2elvA9 TRP 36 HB2 0.00 0.06 0.01 -0.04 3.23 3.26 2elvA9 TRP 36 HB3 -0.00 -0.01 0.04 -0.04 3.23 3.21 2elvA9 TRP 36 HD1 -0.00 0.00 0.02 -0.04 7.22 7.20 2elvA9 TRP 36 HE1 -0.02 0.12 -0.01 -0.04 10.20 10.25 2elvA9 TRP 36 HE3 -0.00 0.00 -0.01 -0.04 7.59 7.54 2elvA9 TRP 36 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.37 2elvA9 TRP 36 HZ3 -0.01 -0.02 -0.01 -0.04 7.13 7.05 2elvA9 TRP 36 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.10