============================================================================= 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 -6.403 -2.832 -4.092 -99.200 -91.000 HIS 13 0.900 5.207 -1.000 -7.522 -99.200 -91.000 PHE 19 1.000 -0.373 -3.742 1.958 -99.200 -91.000 HIS 28 0.900 3.903 -1.459 2.014 -99.200 -91.000 HIS 32 0.900 8.159 -0.070 0.134 -99.200 -91.000 TRP 36 1.040 12.031 8.044 -7.356 -99.200 -91.000 TRP6 36 1.020 12.981 6.077 -6.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elvA11 GLY 1 HA2 -0.00 -0.03 0.12 -0.51 4.01 3.59 2elvA11 GLY 1 HA3 -0.00 -0.10 0.20 -0.51 4.01 3.61 2elvA11 SER 2 H 0.00 0.08 0.07 -0.55 8.46 8.06 2elvA11 SER 2 HA 0.00 0.11 0.67 -0.75 4.49 4.52 2elvA11 SER 2 HB2 0.00 -0.03 0.12 -0.04 3.95 4.01 2elvA11 SER 2 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 2elvA11 SER 3 H 0.00 0.25 0.15 -0.55 8.46 8.32 2elvA11 SER 3 HA 0.00 0.11 0.87 -0.75 4.49 4.72 2elvA11 SER 3 HB2 0.00 0.05 -0.17 -0.04 3.95 3.79 2elvA11 SER 3 HB3 0.00 0.05 -0.02 -0.04 3.93 3.92 2elvA11 GLY 4 H 0.00 0.12 0.08 -0.55 8.43 8.09 2elvA11 GLY 4 HA2 0.00 0.04 0.34 -0.51 4.01 3.88 2elvA11 GLY 4 HA3 0.00 -0.03 0.37 -0.51 4.01 3.84 2elvA11 SER 5 H 0.00 0.03 0.01 -0.55 8.46 7.96 2elvA11 SER 5 HA 0.01 0.07 0.59 -0.75 4.49 4.40 2elvA11 SER 5 HB2 0.00 -0.04 0.09 -0.04 3.95 3.96 2elvA11 SER 5 HB3 0.01 0.08 -0.08 -0.04 3.93 3.89 2elvA11 SER 6 H 0.01 0.11 0.21 -0.55 8.46 8.24 2elvA11 SER 6 HA 0.01 0.14 0.79 -0.75 4.49 4.67 2elvA11 SER 6 HB2 0.01 0.07 0.04 -0.04 3.95 4.03 2elvA11 SER 6 HB3 0.02 -0.05 0.15 -0.04 3.93 4.01 2elvA11 GLY 7 H 0.01 0.13 0.06 -0.55 8.43 8.08 2elvA11 GLY 7 HA2 0.01 0.09 0.43 -0.51 4.01 4.03 2elvA11 GLY 7 HA3 0.01 -0.01 0.37 -0.51 4.01 3.87 2elvA11 LEU 8 H 0.01 0.10 0.09 -0.55 8.37 8.02 2elvA11 LEU 8 HA 0.06 0.07 0.63 -0.75 4.35 4.35 2elvA11 LEU 8 HB2 0.00 -0.02 0.05 -0.04 1.64 1.64 2elvA11 LEU 8 HB3 0.03 0.14 -0.11 -0.04 1.64 1.66 2elvA11 LEU 8 HG -0.01 -0.09 -0.07 -0.04 1.64 1.42 2elvA11 LEU 8 HD13 -0.08 0.02 -0.05 -0.04 0.93 0.79 2elvA11 LEU 8 HD23 -0.03 0.06 -0.37 -0.04 0.89 0.52 2elvA11 LEU 9 H 0.14 0.20 0.38 -0.55 8.37 8.55 2elvA11 LEU 9 HA -0.01 0.16 0.76 -0.75 4.35 4.50 2elvA11 LEU 9 HB2 0.01 0.01 0.05 -0.04 1.64 1.67 2elvA11 LEU 9 HB3 0.15 0.17 0.24 -0.04 1.64 2.16 2elvA11 LEU 9 HG -0.68 -0.06 -0.34 -0.04 1.64 0.52 2elvA11 LEU 9 HD13 -0.16 0.00 -0.02 -0.04 0.93 0.72 2elvA11 LEU 9 HD23 -0.12 0.00 0.02 -0.04 0.89 0.75 2elvA11 TYR 10 H 0.41 0.09 -0.05 -0.55 8.29 8.19 2elvA11 TYR 10 HA 0.06 0.15 0.51 -0.75 4.56 4.54 2elvA11 TYR 10 HB2 0.15 -0.11 -0.22 -0.04 3.06 2.84 2elvA11 TYR 10 HB3 0.10 0.03 -0.10 -0.04 2.98 2.97 2elvA11 TYR 10 HD2 0.05 0.11 -0.24 -0.04 7.15 7.03 2elvA11 TYR 10 HE2 0.02 0.11 0.06 -0.04 6.85 7.00 2elvA11 ASP 11 H 0.18 0.21 0.13 -0.55 8.40 8.37 2elvA11 ASP 11 HA 0.12 0.14 0.93 -0.75 4.63 5.06 2elvA11 ASP 11 HB2 0.05 0.14 -0.01 -0.04 2.71 2.86 2elvA11 ASP 11 HB3 0.05 0.08 -0.20 -0.04 2.70 2.59 2elvA11 CYS 12 H 0.11 0.68 0.04 -0.55 8.50 8.78 2elvA11 CYS 12 HA 0.06 0.12 0.62 -0.75 4.58 4.63 2elvA11 CYS 12 HB2 0.38 0.09 -0.02 -0.04 2.97 3.38 2elvA11 CYS 12 HB3 0.16 -0.27 0.13 -0.04 2.97 2.95 2elvA11 HIS 13 H -0.39 0.20 0.16 -0.55 8.41 7.84 2elvA11 HIS 13 HA 0.05 0.24 0.70 -0.75 4.63 4.86 2elvA11 HIS 13 HB2 0.04 0.05 0.19 -0.04 3.26 3.50 2elvA11 HIS 13 HB3 0.05 0.06 0.06 -0.04 3.20 3.33 2elvA11 HIS 13 HD2 0.06 0.04 0.05 -0.04 6.97 7.08 2elvA11 HIS 13 HE1 0.03 0.02 -0.02 -0.04 7.75 7.73 2elvA11 ILE 14 H -0.00 -0.13 -0.45 -0.55 8.25 7.12 2elvA11 ILE 14 HA -0.00 0.31 0.94 -0.75 4.18 4.67 2elvA11 ILE 14 HB -0.38 -0.14 0.09 -0.04 1.89 1.43 2elvA11 ILE 14 HG12 -0.23 -0.18 -0.22 -0.04 1.49 0.81 2elvA11 ILE 14 HG13 -0.23 0.04 -0.03 -0.04 1.21 0.96 2elvA11 ILE 14 HG23 -0.66 0.03 -0.07 -0.04 0.93 0.19 2elvA11 ILE 14 HD13 0.07 0.04 -0.05 -0.04 0.88 0.90 2elvA11 CYS 15 H 0.08 -0.02 0.05 -0.55 8.50 8.07 2elvA11 CYS 15 HA 0.03 0.30 0.77 -0.75 4.58 4.93 2elvA11 CYS 15 HB2 0.09 0.07 0.11 -0.04 2.97 3.20 2elvA11 CYS 15 HB3 0.17 0.06 -0.00 -0.04 2.97 3.16 2elvA11 GLU 16 H 0.05 -0.05 -0.33 -0.55 8.60 7.73 2elvA11 GLU 16 HA 0.04 0.23 0.32 -0.75 4.29 4.13 2elvA11 GLU 16 HB2 0.02 0.17 -0.38 -0.04 2.09 1.85 2elvA11 GLU 16 HB3 0.01 -0.01 0.24 -0.04 1.99 2.18 2elvA11 GLU 16 HG2 0.03 -0.01 -0.18 -0.04 2.34 2.14 2elvA11 GLU 16 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 2elvA11 ARG 17 H 0.04 -0.20 -0.17 -0.55 8.46 7.58 2elvA11 ARG 17 HA -0.13 0.25 0.57 -0.75 4.34 4.28 2elvA11 ARG 17 HB2 -0.07 -0.15 0.01 -0.04 1.90 1.65 2elvA11 ARG 17 HB3 -0.54 0.01 0.02 -0.04 1.80 1.24 2elvA11 ARG 17 HG2 -0.19 0.08 0.01 -0.04 1.67 1.53 2elvA11 ARG 17 HG3 -0.05 0.04 -0.12 -0.04 1.67 1.50 2elvA11 ARG 17 HD2 -0.28 -0.05 -0.04 -0.04 3.22 2.80 2elvA11 ARG 17 HD3 -0.46 0.00 -0.02 -0.04 3.22 2.70 2elvA11 LYS 18 H -0.42 0.24 0.15 -0.55 8.42 7.83 2elvA11 LYS 18 HA -0.04 0.11 0.84 -0.75 4.32 4.47 2elvA11 LYS 18 HB2 -0.11 -0.05 0.00 -0.04 1.87 1.67 2elvA11 LYS 18 HB3 -0.05 0.03 -0.04 -0.04 1.79 1.68 2elvA11 LYS 18 HG2 0.01 0.02 0.12 -0.04 1.46 1.57 2elvA11 LYS 18 HG3 -0.03 0.03 -0.26 -0.04 1.46 1.16 2elvA11 LYS 18 HD2 0.00 0.05 -0.14 -0.04 1.69 1.56 2elvA11 LYS 18 HD3 0.01 0.01 -0.12 -0.04 1.68 1.53 2elvA11 LYS 18 HE2 -0.04 -0.06 -0.04 -0.04 2.99 2.81 2elvA11 LYS 18 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2elvA11 PHE 19 H 0.19 0.56 0.06 -0.55 8.34 8.61 2elvA11 PHE 19 HA -0.01 0.26 0.88 -0.75 4.62 5.00 2elvA11 PHE 19 HB2 0.00 0.02 -0.11 -0.04 3.15 3.03 2elvA11 PHE 19 HB3 -0.04 -0.22 0.08 -0.04 3.06 2.84 2elvA11 PHE 19 HD2 -0.03 -0.04 -0.21 -0.04 7.28 6.97 2elvA11 PHE 19 HE2 -0.12 -0.01 -0.10 -0.04 7.38 7.10 2elvA11 PHE 19 HZ -0.97 0.01 -0.06 -0.04 7.32 6.26 2elvA11 LYS 20 H 0.21 0.06 0.18 -0.55 8.42 8.32 2elvA11 LYS 20 HA 0.14 0.20 0.92 -0.75 4.32 4.82 2elvA11 LYS 20 HB2 0.07 -0.11 0.16 -0.04 1.87 1.95 2elvA11 LYS 20 HB3 0.07 0.15 0.11 -0.04 1.79 2.08 2elvA11 LYS 20 HG2 0.06 0.04 -0.11 -0.04 1.46 1.41 2elvA11 LYS 20 HG3 0.08 -0.06 0.09 -0.04 1.46 1.53 2elvA11 LYS 20 HD2 0.03 -0.04 0.03 -0.04 1.69 1.68 2elvA11 LYS 20 HD3 0.04 0.13 0.03 -0.04 1.68 1.83 2elvA11 LYS 20 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 2elvA11 LYS 20 HE3 0.02 0.02 -0.06 -0.04 2.99 2.93 2elvA11 ASN 21 H 0.02 -0.01 0.20 -0.55 8.53 8.20 2elvA11 ASN 21 HA 0.06 0.36 0.96 -0.75 4.76 5.39 2elvA11 ASN 21 HB2 -0.16 -0.16 0.17 -0.04 2.88 2.69 2elvA11 ASN 21 HB3 -0.00 0.21 0.09 -0.04 2.79 3.04 2elvA11 ASN 21 HD21 -0.01 0.07 0.05 -0.04 7.03 7.09 2elvA11 ASN 21 HD22 -0.01 0.13 0.03 -0.04 7.74 7.85 2elvA11 GLU 22 H -0.70 0.28 0.17 -0.55 8.60 7.81 2elvA11 GLU 22 HA -1.20 0.12 0.41 -0.75 4.29 2.87 2elvA11 GLU 22 HB2 -0.26 0.07 0.14 -0.04 2.09 2.00 2elvA11 GLU 22 HB3 -0.20 0.04 0.03 -0.04 1.99 1.82 2elvA11 GLU 22 HG2 -0.10 -0.03 0.06 -0.04 2.34 2.24 2elvA11 GLU 22 HG3 0.14 0.03 0.05 -0.04 2.34 2.52 2elvA11 LEU 23 H -0.28 0.05 -0.24 -0.55 8.37 7.36 2elvA11 LEU 23 HA -0.17 0.16 0.48 -0.75 4.35 4.07 2elvA11 LEU 23 HB2 -0.11 0.09 0.09 -0.04 1.64 1.67 2elvA11 LEU 23 HB3 -0.13 -0.09 0.12 -0.04 1.64 1.51 2elvA11 LEU 23 HG -0.11 0.02 -0.33 -0.04 1.64 1.18 2elvA11 LEU 23 HD13 -0.09 0.01 -0.01 -0.04 0.93 0.80 2elvA11 LEU 23 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.81 2elvA11 ASP 24 H -0.20 0.05 -0.07 -0.55 8.40 7.63 2elvA11 ASP 24 HA -0.21 0.13 0.34 -0.75 4.63 4.14 2elvA11 ASP 24 HB2 -0.06 -0.16 0.17 -0.04 2.71 2.63 2elvA11 ASP 24 HB3 0.08 0.09 0.01 -0.04 2.70 2.83 2elvA11 ARG 25 H -0.48 0.21 -0.52 -0.55 8.46 7.11 2elvA11 ARG 25 HA -2.07 0.10 0.44 -0.75 4.34 2.05 2elvA11 ARG 25 HB2 -0.04 -0.03 -0.09 -0.04 1.90 1.70 2elvA11 ARG 25 HB3 -0.21 0.08 -0.03 -0.04 1.80 1.60 2elvA11 ARG 25 HG2 0.34 -0.04 -0.16 -0.04 1.67 1.76 2elvA11 ARG 25 HG3 0.33 -0.04 -0.36 -0.04 1.67 1.57 2elvA11 ARG 25 HD2 -0.02 0.00 -0.41 -0.04 3.22 2.75 2elvA11 ARG 25 HD3 0.11 -0.03 -0.18 -0.04 3.22 3.08 2elvA11 ASP 26 H -0.31 0.45 -0.15 -0.55 8.40 7.85 2elvA11 ASP 26 HA -0.12 0.03 0.45 -0.75 4.63 4.23 2elvA11 ASP 26 HB2 -0.17 0.04 0.37 -0.04 2.71 2.91 2elvA11 ASP 26 HB3 -0.11 -0.01 0.02 -0.04 2.70 2.56 2elvA11 ARG 27 H -0.19 0.61 0.08 -0.55 8.46 8.41 2elvA11 ARG 27 HA -0.11 0.04 0.32 -0.75 4.34 3.83 2elvA11 ARG 27 HB2 -0.09 -0.00 0.06 -0.04 1.90 1.83 2elvA11 ARG 27 HB3 -0.11 -0.02 0.09 -0.04 1.80 1.72 2elvA11 ARG 27 HG2 -0.18 0.03 -0.01 -0.04 1.67 1.47 2elvA11 ARG 27 HG3 -0.14 0.10 -0.29 -0.04 1.67 1.30 2elvA11 ARG 27 HD2 -0.07 -0.02 -0.05 -0.04 3.22 3.05 2elvA11 ARG 27 HD3 -0.07 -0.06 -0.05 -0.04 3.22 3.01 2elvA11 HIS 28 H -0.22 0.11 -1.07 -0.55 8.41 6.69 2elvA11 HIS 28 HA -0.14 0.06 0.49 -0.75 4.63 4.29 2elvA11 HIS 28 HB2 -0.16 0.02 0.08 -0.04 3.26 3.17 2elvA11 HIS 28 HB3 -0.55 0.16 0.15 -0.04 3.20 2.92 2elvA11 HIS 28 HD2 0.23 0.00 -0.05 -0.04 6.97 7.11 2elvA11 HIS 28 HE1 0.02 0.04 -0.08 -0.04 7.75 7.68 2elvA11 MET 29 H -0.19 0.54 0.07 -0.55 8.47 8.34 2elvA11 MET 29 HA -0.30 -0.09 0.32 -0.75 4.52 3.70 2elvA11 MET 29 HB2 -0.12 0.18 0.11 -0.04 2.15 2.28 2elvA11 MET 29 HB3 -0.09 -0.04 0.06 -0.04 2.03 1.91 2elvA11 MET 29 HG2 -0.08 0.32 0.19 -0.04 2.63 3.02 2elvA11 MET 29 HG3 -0.06 -0.04 0.04 -0.04 2.56 2.47 2elvA11 MET 29 HE3 -0.29 0.01 0.01 -0.04 2.10 1.79 2elvA11 LEU 30 H -0.21 0.22 -0.99 -0.55 8.37 6.84 2elvA11 LEU 30 HA -0.15 0.04 0.35 -0.75 4.35 3.84 2elvA11 LEU 30 HB2 -0.13 0.09 0.07 -0.04 1.64 1.63 2elvA11 LEU 30 HB3 -0.11 -0.05 0.02 -0.04 1.64 1.46 2elvA11 LEU 30 HG -0.13 0.06 -0.04 -0.04 1.64 1.48 2elvA11 LEU 30 HD13 -0.08 -0.02 0.06 -0.04 0.93 0.85 2elvA11 LEU 30 HD23 -0.09 -0.03 -0.06 -0.04 0.89 0.66 2elvA11 VAL 31 H -0.31 0.57 -0.01 -0.55 8.24 7.94 2elvA11 VAL 31 HA -0.15 -0.00 0.31 -0.75 4.13 3.54 2elvA11 VAL 31 HB -0.16 -0.05 0.09 -0.04 2.12 1.96 2elvA11 VAL 31 HG13 -0.09 0.03 0.13 -0.04 0.97 1.00 2elvA11 VAL 31 HG23 -0.85 -0.06 -0.13 -0.04 0.95 -0.13 2elvA11 HIS 32 H -0.40 0.27 -0.84 -0.55 8.41 6.89 2elvA11 HIS 32 HA -0.10 0.10 0.72 -0.75 4.63 4.60 2elvA11 HIS 32 HB2 -0.19 0.10 0.14 -0.04 3.26 3.27 2elvA11 HIS 32 HB3 -0.12 -0.07 -0.01 -0.04 3.20 2.96 2elvA11 HIS 32 HD2 -0.27 -0.03 -0.00 -0.04 6.97 6.62 2elvA11 HIS 32 HE1 0.09 0.02 -0.10 -0.04 7.75 7.71 2elvA11 GLY 33 H -0.11 0.45 0.08 -0.55 8.43 8.31 2elvA11 GLY 33 HA2 -0.17 0.10 0.33 -0.51 4.01 3.75 2elvA11 GLY 33 HA3 -0.26 0.09 0.87 -0.51 4.01 4.21 2elvA11 ASP 34 H -0.77 0.20 0.03 -0.55 8.40 7.31 2elvA11 ASP 34 HA -1.22 0.00 0.32 -0.75 4.63 2.98 2elvA11 ASP 34 HB2 -0.18 0.27 0.04 -0.04 2.71 2.80 2elvA11 ASP 34 HB3 -0.14 -0.02 0.21 -0.04 2.70 2.72 2elvA11 LYS 35 H -0.59 0.06 -0.26 -0.55 8.42 7.08 2elvA11 LYS 35 HA -0.12 0.24 0.82 -0.75 4.32 4.50 2elvA11 LYS 35 HB2 -0.07 0.00 0.12 -0.04 1.87 1.89 2elvA11 LYS 35 HB3 -0.14 0.12 -0.17 -0.04 1.79 1.56 2elvA11 LYS 35 HG2 -0.09 -0.01 -0.21 -0.04 1.46 1.11 2elvA11 LYS 35 HG3 -0.07 0.02 -0.01 -0.04 1.46 1.35 2elvA11 LYS 35 HD2 -0.13 0.09 -0.07 -0.04 1.69 1.55 2elvA11 LYS 35 HD3 -0.25 -0.25 -0.22 -0.04 1.68 0.92 2elvA11 LYS 35 HE2 -0.13 0.07 0.03 -0.04 2.99 2.92 2elvA11 LYS 35 HE3 -0.08 -0.02 -0.07 -0.04 2.99 2.78 2elvA11 TRP 36 H -0.73 0.08 -0.23 -0.55 7.97 6.55 2elvA11 TRP 36 HA 0.01 0.19 0.37 -0.75 4.62 4.43 2elvA11 TRP 36 HB2 0.01 0.05 0.05 -0.04 3.23 3.29 2elvA11 TRP 36 HB3 0.01 0.03 0.03 -0.04 3.23 3.25 2elvA11 TRP 36 HD1 0.01 0.05 -0.08 -0.04 7.22 7.16 2elvA11 TRP 36 HE1 0.01 0.05 -0.03 -0.04 10.20 10.20 2elvA11 TRP 36 HE3 0.01 0.04 0.01 -0.04 7.59 7.61 2elvA11 TRP 36 HZ2 0.01 0.03 0.01 -0.04 7.44 7.46 2elvA11 TRP 36 HZ3 0.01 0.05 0.01 -0.04 7.13 7.16 2elvA11 TRP 36 HH2 0.01 0.04 0.01 -0.04 7.19 7.20