============================================================================= 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 -6.321 -2.722 -4.160 -99.200 -91.000 HIS 13 0.900 5.627 -0.807 -7.212 -99.200 -91.000 PHE 19 1.000 -0.534 -3.845 2.099 -99.200 -91.000 HIS 28 0.900 3.762 -1.717 2.272 -99.200 -91.000 HIS 32 0.900 8.158 -0.263 0.157 -99.200 -91.000 TRP 36 1.040 5.168 4.856 -8.774 -99.200 -91.000 TRP6 36 1.020 4.106 4.045 -10.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elvA13 GLY 1 HA2 -0.00 -0.02 0.14 -0.51 4.01 3.61 2elvA13 GLY 1 HA3 -0.00 -0.05 0.13 -0.51 4.01 3.58 2elvA13 SER 2 H -0.01 0.12 -0.00 -0.55 8.46 8.03 2elvA13 SER 2 HA -0.00 0.19 0.97 -0.75 4.49 4.89 2elvA13 SER 2 HB2 -0.01 -0.02 -0.05 -0.04 3.95 3.84 2elvA13 SER 2 HB3 -0.01 -0.04 0.20 -0.04 3.93 4.05 2elvA13 SER 3 H -0.01 0.16 -0.01 -0.55 8.46 8.06 2elvA13 SER 3 HA -0.01 0.07 0.44 -0.75 4.49 4.24 2elvA13 SER 3 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 2elvA13 SER 3 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 2elvA13 GLY 4 H -0.01 0.12 0.09 -0.55 8.43 8.08 2elvA13 GLY 4 HA2 -0.01 0.22 0.81 -0.51 4.01 4.52 2elvA13 GLY 4 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 2elvA13 SER 5 H -0.01 0.02 0.17 -0.55 8.46 8.10 2elvA13 SER 5 HA -0.00 0.25 0.94 -0.75 4.49 4.92 2elvA13 SER 5 HB2 -0.00 0.05 -0.04 -0.04 3.95 3.92 2elvA13 SER 5 HB3 -0.00 -0.06 0.12 -0.04 3.93 3.94 2elvA13 SER 6 H -0.00 -0.04 0.17 -0.55 8.46 8.04 2elvA13 SER 6 HA 0.00 0.07 0.51 -0.75 4.49 4.32 2elvA13 SER 6 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2elvA13 SER 6 HB3 0.00 0.04 0.01 -0.04 3.93 3.94 2elvA13 GLY 7 H 0.00 0.16 0.23 -0.55 8.43 8.27 2elvA13 GLY 7 HA2 -0.01 0.17 0.91 -0.51 4.01 4.57 2elvA13 GLY 7 HA3 -0.01 0.08 0.25 -0.51 4.01 3.81 2elvA13 LEU 8 H -0.01 0.17 0.11 -0.55 8.37 8.09 2elvA13 LEU 8 HA 0.03 0.11 0.84 -0.75 4.35 4.58 2elvA13 LEU 8 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 2elvA13 LEU 8 HB3 0.02 0.15 0.04 -0.04 1.64 1.81 2elvA13 LEU 8 HG -0.02 -0.08 -0.16 -0.04 1.64 1.34 2elvA13 LEU 8 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.78 2elvA13 LEU 8 HD23 -0.03 -0.02 -0.40 -0.04 0.89 0.40 2elvA13 LEU 9 H 0.02 0.18 0.32 -0.55 8.37 8.34 2elvA13 LEU 9 HA -0.11 0.21 0.87 -0.75 4.35 4.57 2elvA13 LEU 9 HB2 -0.33 0.01 0.11 -0.04 1.64 1.39 2elvA13 LEU 9 HB3 -0.38 -0.02 0.02 -0.04 1.64 1.21 2elvA13 LEU 9 HG -0.06 0.04 -0.14 -0.04 1.64 1.45 2elvA13 LEU 9 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 2elvA13 LEU 9 HD23 -0.08 0.02 -0.07 -0.04 0.89 0.71 2elvA13 TYR 10 H 0.11 0.09 0.04 -0.55 8.29 7.99 2elvA13 TYR 10 HA 0.02 0.19 0.74 -0.75 4.56 4.76 2elvA13 TYR 10 HB2 0.09 -0.09 -0.15 -0.04 3.06 2.86 2elvA13 TYR 10 HB3 0.01 0.03 -0.10 -0.04 2.98 2.89 2elvA13 TYR 10 HD2 0.01 0.06 -0.39 -0.04 7.15 6.78 2elvA13 TYR 10 HE2 -0.01 0.06 0.01 -0.04 6.85 6.87 2elvA13 ASP 11 H 0.13 0.25 0.14 -0.55 8.40 8.37 2elvA13 ASP 11 HA 0.13 0.12 0.96 -0.75 4.63 5.08 2elvA13 ASP 11 HB2 0.04 0.16 0.05 -0.04 2.71 2.91 2elvA13 ASP 11 HB3 0.04 0.00 -0.23 -0.04 2.70 2.47 2elvA13 CYS 12 H 0.10 0.67 0.09 -0.55 8.50 8.81 2elvA13 CYS 12 HA -0.03 0.13 0.59 -0.75 4.58 4.52 2elvA13 CYS 12 HB2 0.27 0.10 0.01 -0.04 2.97 3.31 2elvA13 CYS 12 HB3 0.13 -0.23 0.16 -0.04 2.97 2.99 2elvA13 HIS 13 H -0.50 0.19 0.13 -0.55 8.41 7.69 2elvA13 HIS 13 HA 0.00 0.25 0.84 -0.75 4.63 4.96 2elvA13 HIS 13 HB2 0.01 0.05 0.20 -0.04 3.26 3.48 2elvA13 HIS 13 HB3 -0.02 0.06 0.02 -0.04 3.20 3.23 2elvA13 HIS 13 HD2 -0.16 0.05 0.04 -0.04 6.97 6.86 2elvA13 HIS 13 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 2elvA13 ILE 14 H -0.06 -0.16 -0.31 -0.55 8.25 7.17 2elvA13 ILE 14 HA -0.06 0.30 0.88 -0.75 4.18 4.55 2elvA13 ILE 14 HB -0.94 -0.13 0.06 -0.04 1.89 0.84 2elvA13 ILE 14 HG12 -0.27 0.07 -0.03 -0.04 1.49 1.22 2elvA13 ILE 14 HG13 0.01 0.24 -0.19 -0.04 1.21 1.23 2elvA13 ILE 14 HG23 -0.50 0.03 -0.07 -0.04 0.93 0.35 2elvA13 ILE 14 HD13 -0.43 -0.07 -0.10 -0.04 0.88 0.23 2elvA13 CYS 15 H -0.00 -0.08 0.09 -0.55 8.50 7.96 2elvA13 CYS 15 HA 0.03 0.32 0.86 -0.75 4.58 5.04 2elvA13 CYS 15 HB2 0.12 0.07 0.11 -0.04 2.97 3.24 2elvA13 CYS 15 HB3 0.21 0.07 -0.03 -0.04 2.97 3.18 2elvA13 GLU 16 H 0.03 -0.11 -0.15 -0.55 8.60 7.82 2elvA13 GLU 16 HA 0.02 0.19 0.32 -0.75 4.29 4.07 2elvA13 GLU 16 HB2 0.01 0.19 -0.36 -0.04 2.09 1.89 2elvA13 GLU 16 HB3 0.00 -0.00 0.26 -0.04 1.99 2.20 2elvA13 GLU 16 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 2elvA13 GLU 16 HG3 0.02 -0.04 -0.15 -0.04 2.34 2.13 2elvA13 ARG 17 H 0.05 -0.20 -0.11 -0.55 8.46 7.65 2elvA13 ARG 17 HA -0.12 0.25 0.59 -0.75 4.34 4.31 2elvA13 ARG 17 HB2 -0.01 -0.15 0.04 -0.04 1.90 1.73 2elvA13 ARG 17 HB3 -0.41 0.03 0.01 -0.04 1.80 1.39 2elvA13 ARG 17 HG2 -0.03 0.12 -0.13 -0.04 1.67 1.58 2elvA13 ARG 17 HG3 -0.04 -0.01 -0.04 -0.04 1.67 1.55 2elvA13 ARG 17 HD2 -0.15 0.02 0.00 -0.04 3.22 3.05 2elvA13 ARG 17 HD3 -0.52 -0.01 0.05 -0.04 3.22 2.69 2elvA13 LYS 18 H -0.43 0.25 0.19 -0.55 8.42 7.88 2elvA13 LYS 18 HA 0.02 0.14 0.89 -0.75 4.32 4.62 2elvA13 LYS 18 HB2 -0.12 -0.02 -0.02 -0.04 1.87 1.66 2elvA13 LYS 18 HB3 -0.07 0.02 -0.03 -0.04 1.79 1.67 2elvA13 LYS 18 HG2 -0.01 0.16 -0.08 -0.04 1.46 1.49 2elvA13 LYS 18 HG3 -0.03 0.00 -0.12 -0.04 1.46 1.27 2elvA13 LYS 18 HD2 0.00 -0.07 -0.15 -0.04 1.69 1.43 2elvA13 LYS 18 HD3 0.04 0.11 -0.34 -0.04 1.68 1.44 2elvA13 LYS 18 HE2 0.01 -0.02 -0.13 -0.04 2.99 2.81 2elvA13 LYS 18 HE3 -0.01 -0.02 -0.10 -0.04 2.99 2.81 2elvA13 PHE 19 H 0.23 0.82 0.26 -0.55 8.34 9.09 2elvA13 PHE 19 HA -0.01 0.22 0.83 -0.75 4.62 4.90 2elvA13 PHE 19 HB2 0.02 0.04 -0.11 -0.04 3.15 3.06 2elvA13 PHE 19 HB3 -0.02 -0.23 0.07 -0.04 3.06 2.85 2elvA13 PHE 19 HD2 -0.06 -0.05 -0.26 -0.04 7.28 6.87 2elvA13 PHE 19 HE2 -0.26 -0.04 -0.11 -0.04 7.38 6.94 2elvA13 PHE 19 HZ -0.96 -0.01 -0.04 -0.04 7.32 6.28 2elvA13 LYS 20 H 0.22 0.05 0.19 -0.55 8.42 8.33 2elvA13 LYS 20 HA 0.13 0.20 1.00 -0.75 4.32 4.90 2elvA13 LYS 20 HB2 0.09 -0.08 0.17 -0.04 1.87 2.01 2elvA13 LYS 20 HB3 0.08 0.05 0.05 -0.04 1.79 1.93 2elvA13 LYS 20 HG2 0.05 -0.03 -0.18 -0.04 1.46 1.25 2elvA13 LYS 20 HG3 0.04 0.02 -0.01 -0.04 1.46 1.46 2elvA13 LYS 20 HD2 0.04 0.17 0.09 -0.04 1.69 1.95 2elvA13 LYS 20 HD3 0.02 -0.05 -0.26 -0.04 1.68 1.35 2elvA13 LYS 20 HE2 0.02 -0.06 0.02 -0.04 2.99 2.92 2elvA13 LYS 20 HE3 0.04 -0.06 0.04 -0.04 2.99 2.97 2elvA13 ASN 21 H 0.12 -0.02 0.20 -0.55 8.53 8.28 2elvA13 ASN 21 HA 0.23 0.33 0.93 -0.75 4.76 5.49 2elvA13 ASN 21 HB2 -0.06 -0.23 0.09 -0.04 2.88 2.64 2elvA13 ASN 21 HB3 -0.01 0.06 0.18 -0.04 2.79 2.98 2elvA13 ASN 21 HD21 0.04 -0.12 0.12 -0.04 7.03 7.03 2elvA13 ASN 21 HD22 0.04 0.14 0.04 -0.04 7.74 7.91 2elvA13 GLU 22 H -0.34 0.25 0.17 -0.55 8.60 8.13 2elvA13 GLU 22 HA -1.81 0.14 0.41 -0.75 4.29 2.27 2elvA13 GLU 22 HB2 -0.43 0.07 0.14 -0.04 2.09 1.83 2elvA13 GLU 22 HB3 -0.30 0.02 0.05 -0.04 1.99 1.72 2elvA13 GLU 22 HG2 -0.27 -0.01 -0.01 -0.04 2.34 2.01 2elvA13 GLU 22 HG3 -0.45 0.03 0.05 -0.04 2.34 1.92 2elvA13 LEU 23 H -0.24 0.09 -0.09 -0.55 8.37 7.58 2elvA13 LEU 23 HA -0.18 0.14 0.47 -0.75 4.35 4.02 2elvA13 LEU 23 HB2 -0.10 0.09 0.09 -0.04 1.64 1.68 2elvA13 LEU 23 HB3 -0.11 -0.07 0.13 -0.04 1.64 1.55 2elvA13 LEU 23 HG -0.10 0.01 -0.41 -0.04 1.64 1.10 2elvA13 LEU 23 HD13 -0.07 0.02 -0.00 -0.04 0.93 0.83 2elvA13 LEU 23 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.80 2elvA13 ASP 24 H -0.15 0.04 -0.15 -0.55 8.40 7.59 2elvA13 ASP 24 HA -0.12 0.11 0.31 -0.75 4.63 4.17 2elvA13 ASP 24 HB2 0.01 -0.05 0.15 -0.04 2.71 2.77 2elvA13 ASP 24 HB3 0.06 -0.01 0.04 -0.04 2.70 2.75 2elvA13 ARG 25 H -0.47 0.16 -0.72 -0.55 8.46 6.87 2elvA13 ARG 25 HA -2.20 0.11 0.52 -0.75 4.34 2.02 2elvA13 ARG 25 HB2 -0.24 -0.04 -0.12 -0.04 1.90 1.47 2elvA13 ARG 25 HB3 -0.37 0.11 -0.01 -0.04 1.80 1.49 2elvA13 ARG 25 HG2 -0.14 -0.05 -0.18 -0.04 1.67 1.26 2elvA13 ARG 25 HG3 0.14 -0.04 -0.41 -0.04 1.67 1.31 2elvA13 ARG 25 HD2 -0.18 -0.01 -0.54 -0.04 3.22 2.45 2elvA13 ARG 25 HD3 -0.05 0.00 -0.22 -0.04 3.22 2.90 2elvA13 ASP 26 H -0.36 0.50 0.02 -0.55 8.40 8.01 2elvA13 ASP 26 HA -0.18 0.03 0.42 -0.75 4.63 4.15 2elvA13 ASP 26 HB2 -0.19 -0.06 0.31 -0.04 2.71 2.73 2elvA13 ASP 26 HB3 -0.12 0.00 0.01 -0.04 2.70 2.55 2elvA13 ARG 27 H -0.17 0.51 0.06 -0.55 8.46 8.29 2elvA13 ARG 27 HA -0.09 0.03 0.30 -0.75 4.34 3.83 2elvA13 ARG 27 HB2 -0.06 0.01 0.01 -0.04 1.90 1.81 2elvA13 ARG 27 HB3 -0.09 -0.04 0.06 -0.04 1.80 1.70 2elvA13 ARG 27 HG2 -0.14 0.11 -0.09 -0.04 1.67 1.51 2elvA13 ARG 27 HG3 -0.12 0.05 -0.17 -0.04 1.67 1.39 2elvA13 ARG 27 HD2 -0.03 0.01 -0.09 -0.04 3.22 3.06 2elvA13 ARG 27 HD3 -0.04 -0.06 -0.07 -0.04 3.22 3.00 2elvA13 HIS 28 H -0.19 0.14 -0.90 -0.55 8.41 6.91 2elvA13 HIS 28 HA -0.10 0.04 0.42 -0.75 4.63 4.24 2elvA13 HIS 28 HB2 -0.08 0.03 0.09 -0.04 3.26 3.27 2elvA13 HIS 28 HB3 -0.53 0.18 0.15 -0.04 3.20 2.96 2elvA13 HIS 28 HD2 0.07 0.02 -0.10 -0.04 6.97 6.92 2elvA13 HIS 28 HE1 0.10 0.04 -0.05 -0.04 7.75 7.79 2elvA13 MET 29 H -0.10 0.59 0.04 -0.55 8.47 8.46 2elvA13 MET 29 HA -0.06 -0.08 0.34 -0.75 4.52 3.97 2elvA13 MET 29 HB2 -0.10 0.17 0.12 -0.04 2.15 2.30 2elvA13 MET 29 HB3 -0.07 -0.03 0.07 -0.04 2.03 1.96 2elvA13 MET 29 HG2 -0.07 0.32 0.15 -0.04 2.63 2.98 2elvA13 MET 29 HG3 -0.15 -0.04 0.03 -0.04 2.56 2.36 2elvA13 MET 29 HE3 -0.42 0.02 0.03 -0.04 2.10 1.69 2elvA13 LEU 30 H -0.15 0.30 -0.82 -0.55 8.37 7.16 2elvA13 LEU 30 HA -0.06 -0.06 0.21 -0.75 4.35 3.69 2elvA13 LEU 30 HB2 -0.10 0.13 0.08 -0.04 1.64 1.71 2elvA13 LEU 30 HB3 -0.06 -0.07 -0.01 -0.04 1.64 1.46 2elvA13 LEU 30 HG -0.09 0.08 0.01 -0.04 1.64 1.60 2elvA13 LEU 30 HD13 -0.05 -0.05 0.05 -0.04 0.93 0.84 2elvA13 LEU 30 HD23 -0.04 -0.04 -0.08 -0.04 0.89 0.70 2elvA13 VAL 31 H -0.30 0.54 -0.08 -0.55 8.24 7.86 2elvA13 VAL 31 HA -0.16 -0.01 0.31 -0.75 4.13 3.52 2elvA13 VAL 31 HB -0.24 -0.05 0.07 -0.04 2.12 1.86 2elvA13 VAL 31 HG13 -0.23 -0.01 0.13 -0.04 0.97 0.83 2elvA13 VAL 31 HG23 -1.05 -0.00 -0.14 -0.04 0.95 -0.28 2elvA13 HIS 32 H -0.36 0.33 -0.59 -0.55 8.41 7.24 2elvA13 HIS 32 HA -0.03 0.07 0.68 -0.75 4.63 4.59 2elvA13 HIS 32 HB2 -0.05 0.14 0.18 -0.04 3.26 3.48 2elvA13 HIS 32 HB3 0.00 -0.05 0.05 -0.04 3.20 3.16 2elvA13 HIS 32 HD2 -0.18 -0.03 0.04 -0.04 6.97 6.75 2elvA13 HIS 32 HE1 0.04 0.02 -0.10 -0.04 7.75 7.67 2elvA13 GLY 33 H 0.04 0.43 0.13 -0.55 8.43 8.48 2elvA13 GLY 33 HA2 0.03 0.06 0.36 -0.51 4.01 3.94 2elvA13 GLY 33 HA3 0.08 0.10 0.63 -0.51 4.01 4.31 2elvA13 ASP 34 H 0.05 0.22 0.07 -0.55 8.40 8.18 2elvA13 ASP 34 HA 0.09 0.14 0.60 -0.75 4.63 4.71 2elvA13 ASP 34 HB2 0.04 0.03 0.12 -0.04 2.71 2.86 2elvA13 ASP 34 HB3 0.05 0.01 0.16 -0.04 2.70 2.88 2elvA13 LYS 35 H 0.17 0.31 -0.78 -0.55 8.42 7.56 2elvA13 LYS 35 HA 0.06 0.07 0.31 -0.75 4.32 4.01 2elvA13 LYS 35 HB2 0.11 0.03 0.01 -0.04 1.87 1.98 2elvA13 LYS 35 HB3 0.30 -0.00 0.02 -0.04 1.79 2.06 2elvA13 LYS 35 HG2 0.01 0.01 -0.06 -0.04 1.46 1.37 2elvA13 LYS 35 HG3 -0.14 0.01 -0.33 -0.04 1.46 0.97 2elvA13 LYS 35 HD2 -0.04 0.01 0.05 -0.04 1.69 1.67 2elvA13 LYS 35 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2elvA13 LYS 35 HE2 -0.12 -0.01 -0.03 -0.04 2.99 2.79 2elvA13 LYS 35 HE3 -0.05 -0.00 -0.00 -0.04 2.99 2.89 2elvA13 TRP 36 H 0.52 0.10 -0.29 -0.55 7.97 7.75 2elvA13 TRP 36 HA 0.02 0.14 0.28 -0.75 4.62 4.31 2elvA13 TRP 36 HB2 0.04 -0.00 0.01 -0.04 3.23 3.24 2elvA13 TRP 36 HB3 0.03 0.02 0.03 -0.04 3.23 3.26 2elvA13 TRP 36 HD1 0.08 -0.05 -0.03 -0.04 7.22 7.18 2elvA13 TRP 36 HE1 0.05 0.02 -0.03 -0.04 10.20 10.21 2elvA13 TRP 36 HE3 0.03 0.00 0.00 -0.04 7.59 7.58 2elvA13 TRP 36 HZ2 -0.15 0.01 -0.01 -0.04 7.44 7.26 2elvA13 TRP 36 HZ3 0.01 -0.00 -0.00 -0.04 7.13 7.09 2elvA13 TRP 36 HH2 -0.04 0.00 -0.00 -0.04 7.19 7.11