============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 17 0.840 3.139 -15.225 -4.372 -99.200 -91.000 HIS 18 0.900 7.690 -13.971 -5.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o7hC1 ARG 1 HA 0.00 0.03 0.23 -0.75 4.34 3.84 2o7hC1 ARG 1 HB2 0.00 0.06 0.07 -0.04 1.90 1.99 2o7hC1 ARG 1 HB3 0.00 -0.05 0.07 -0.04 1.80 1.79 2o7hC1 ARG 1 HG2 0.00 -0.01 -0.17 -0.04 1.67 1.45 2o7hC1 ARG 1 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 2o7hC1 ARG 1 HD2 0.00 0.03 0.01 -0.04 3.22 3.21 2o7hC1 ARG 1 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 2o7hC1 MET 2 H 0.00 0.22 0.14 -0.55 8.47 8.28 2o7hC1 MET 2 HA 0.00 0.11 0.64 -0.75 4.52 4.52 2o7hC1 MET 2 HB2 0.00 0.05 0.14 -0.04 2.15 2.30 2o7hC1 MET 2 HB3 0.00 0.00 0.14 -0.04 2.03 2.13 2o7hC1 MET 2 HG2 0.00 0.04 0.01 -0.04 2.63 2.64 2o7hC1 MET 2 HG3 0.00 -0.02 -0.14 -0.04 2.56 2.35 2o7hC1 MET 2 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 2o7hC1 LYS 3 H 0.00 0.21 0.01 -0.55 8.42 8.08 2o7hC1 LYS 3 HA 0.00 0.07 0.43 -0.75 4.32 4.07 2o7hC1 LYS 3 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 2o7hC1 LYS 3 HB3 0.00 0.05 0.05 -0.04 1.79 1.85 2o7hC1 LYS 3 HG2 0.00 0.04 -0.04 -0.04 1.46 1.43 2o7hC1 LYS 3 HG3 0.00 -0.03 -0.09 -0.04 1.46 1.30 2o7hC1 LYS 3 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 2o7hC1 LYS 3 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2o7hC1 LYS 3 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2o7hC1 LYS 3 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 2o7hC1 GLN 4 H 0.00 0.16 -0.34 -0.55 8.47 7.75 2o7hC1 GLN 4 HA 0.00 0.05 0.43 -0.75 4.36 4.09 2o7hC1 GLN 4 HB2 0.00 0.01 0.08 -0.04 2.15 2.20 2o7hC1 GLN 4 HB3 0.00 0.16 0.04 -0.04 2.02 2.18 2o7hC1 GLN 4 HG2 0.00 -0.01 -0.03 -0.04 2.40 2.32 2o7hC1 GLN 4 HG3 0.00 -0.02 0.05 -0.04 2.39 2.38 2o7hC1 GLN 4 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2o7hC1 GLN 4 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2o7hC1 LEU 5 H 0.00 0.39 -0.27 -0.55 8.37 7.95 2o7hC1 LEU 5 HA 0.00 0.03 0.47 -0.75 4.35 4.10 2o7hC1 LEU 5 HB2 0.00 0.10 0.26 -0.04 1.64 1.96 2o7hC1 LEU 5 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.56 2o7hC1 LEU 5 HG 0.00 0.09 0.07 -0.04 1.64 1.76 2o7hC1 LEU 5 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2o7hC1 LEU 5 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2o7hC1 GLU 6 H 0.00 0.60 -0.05 -0.55 8.60 8.60 2o7hC1 GLU 6 HA 0.00 0.01 0.40 -0.75 4.29 3.95 2o7hC1 GLU 6 HB2 0.00 0.08 0.19 -0.04 2.09 2.32 2o7hC1 GLU 6 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 2o7hC1 GLU 6 HG2 0.00 -0.03 0.04 -0.04 2.34 2.32 2o7hC1 GLU 6 HG3 0.00 0.13 0.08 -0.04 2.34 2.50 2o7hC1 ASP 7 H 0.00 0.57 -0.18 -0.55 8.40 8.25 2o7hC1 ASP 7 HA 0.00 0.02 0.45 -0.75 4.63 4.35 2o7hC1 ASP 7 HB2 0.00 0.12 0.16 -0.04 2.71 2.95 2o7hC1 ASP 7 HB3 0.00 -0.04 -0.00 -0.04 2.70 2.63 2o7hC1 LYS 8 H 0.01 0.49 -0.14 -0.55 8.42 8.23 2o7hC1 LYS 8 HA 0.01 0.02 0.46 -0.75 4.32 4.05 2o7hC1 LYS 8 HB2 0.01 0.12 0.19 -0.04 1.87 2.15 2o7hC1 LYS 8 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 2o7hC1 LYS 8 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 2o7hC1 LYS 8 HG3 0.01 0.11 0.09 -0.04 1.46 1.63 2o7hC1 LYS 8 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2o7hC1 LYS 8 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 2o7hC1 LYS 8 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 2o7hC1 LYS 8 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 2o7hC1 VAL 9 H 0.01 0.58 -0.14 -0.55 8.24 8.13 2o7hC1 VAL 9 HA 0.01 0.02 0.48 -0.75 4.13 3.89 2o7hC1 VAL 9 HB 0.01 0.09 0.17 -0.04 2.12 2.34 2o7hC1 VAL 9 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 2o7hC1 VAL 9 HG23 0.01 0.04 0.04 -0.04 0.95 0.99 2o7hC1 GLU 10 H 0.01 0.63 -0.06 -0.55 8.60 8.63 2o7hC1 GLU 10 HA 0.01 -0.00 0.53 -0.75 4.29 4.07 2o7hC1 GLU 10 HB2 0.01 0.12 0.23 -0.04 2.09 2.41 2o7hC1 GLU 10 HB3 0.01 -0.04 0.03 -0.04 1.99 1.94 2o7hC1 GLU 10 HG2 0.00 0.15 0.10 -0.04 2.34 2.54 2o7hC1 GLU 10 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 2o7hC1 GLU 11 H 0.01 0.62 -0.11 -0.55 8.60 8.57 2o7hC1 GLU 11 HA 0.03 -0.01 0.47 -0.75 4.29 4.03 2o7hC1 GLU 11 HB2 0.02 0.15 0.23 -0.04 2.09 2.45 2o7hC1 GLU 11 HB3 0.02 -0.06 0.03 -0.04 1.99 1.94 2o7hC1 GLU 11 HG2 0.02 -0.05 0.06 -0.04 2.34 2.32 2o7hC1 GLU 11 HG3 0.01 0.10 0.10 -0.04 2.34 2.51 2o7hC1 LEU 12 H 0.02 0.59 -0.15 -0.55 8.37 8.28 2o7hC1 LEU 12 HA 0.03 -0.02 0.42 -0.75 4.35 4.02 2o7hC1 LEU 12 HB2 0.02 0.12 0.24 -0.04 1.64 1.97 2o7hC1 LEU 12 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 2o7hC1 LEU 12 HG 0.02 0.09 0.09 -0.04 1.64 1.79 2o7hC1 LEU 12 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 2o7hC1 LEU 12 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 2o7hC1 LEU 13 H 0.02 0.68 -0.05 -0.55 8.37 8.47 2o7hC1 LEU 13 HA 0.03 -0.00 0.50 -0.75 4.35 4.12 2o7hC1 LEU 13 HB2 0.01 0.11 0.21 -0.04 1.64 1.93 2o7hC1 LEU 13 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 2o7hC1 LEU 13 HG 0.01 0.15 0.08 -0.04 1.64 1.83 2o7hC1 LEU 13 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2o7hC1 LEU 13 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2o7hC1 SER 14 H 0.05 0.52 -0.15 -0.55 8.46 8.33 2o7hC1 SER 14 HA 0.08 0.01 0.44 -0.75 4.49 4.27 2o7hC1 SER 14 HB2 0.06 0.01 0.13 -0.04 3.95 4.12 2o7hC1 SER 14 HB3 0.08 0.14 0.23 -0.04 3.93 4.34 2o7hC1 LYS 15 H 0.08 0.77 0.06 -0.55 8.42 8.77 2o7hC1 LYS 15 HA 0.14 -0.02 0.48 -0.75 4.32 4.17 2o7hC1 LYS 15 HB2 0.05 0.08 0.17 -0.04 1.87 2.12 2o7hC1 LYS 15 HB3 0.05 -0.05 0.04 -0.04 1.79 1.79 2o7hC1 LYS 15 HG2 0.05 -0.05 0.05 -0.04 1.46 1.47 2o7hC1 LYS 15 HG3 0.06 0.07 0.11 -0.04 1.46 1.66 2o7hC1 LYS 15 HD2 0.03 0.00 -0.10 -0.04 1.69 1.59 2o7hC1 LYS 15 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 2o7hC1 LYS 15 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2o7hC1 LYS 15 HE3 0.03 -0.00 0.02 -0.04 2.99 2.99 2o7hC1 ASN 16 H 0.06 0.74 -0.14 -0.55 8.53 8.65 2o7hC1 ASN 16 HA 0.03 -0.01 0.46 -0.75 4.76 4.48 2o7hC1 ASN 16 HB2 0.03 0.01 0.12 -0.04 2.88 3.00 2o7hC1 ASN 16 HB3 0.05 0.12 0.16 -0.04 2.79 3.08 2o7hC1 ASN 16 HD21 0.02 -0.04 -0.08 -0.04 7.03 6.89 2o7hC1 ASN 16 HD22 0.05 0.07 -0.15 -0.04 7.74 7.67 2o7hC1 TYR 17 H 0.14 0.52 -0.14 -0.55 8.29 8.26 2o7hC1 TYR 17 HA -0.07 -0.00 0.48 -0.75 4.56 4.21 2o7hC1 TYR 17 HB2 -0.10 0.02 0.17 -0.04 3.06 3.11 2o7hC1 TYR 17 HB3 -0.19 0.16 0.26 -0.04 2.98 3.17 2o7hC1 TYR 17 HD2 -0.67 0.02 -0.02 -0.04 7.15 6.44 2o7hC1 TYR 17 HE2 -0.19 -0.01 -0.02 -0.04 6.85 6.59 2o7hC1 HIS 18 H 0.11 0.59 -0.03 -0.55 8.41 8.54 2o7hC1 HIS 18 HA -0.18 0.01 0.49 -0.75 4.63 4.20 2o7hC1 HIS 18 HB2 0.05 0.09 0.15 -0.04 3.26 3.52 2o7hC1 HIS 18 HB3 0.01 -0.04 0.06 -0.04 3.20 3.18 2o7hC1 HIS 18 HD2 0.13 0.09 -0.04 -0.04 6.97 7.11 2o7hC1 HIS 18 HE1 0.18 -0.01 -0.00 -0.04 7.75 7.87 2o7hC1 LEU 19 H 0.05 0.64 -0.11 -0.55 8.37 8.40 2o7hC1 LEU 19 HA 0.01 0.01 0.52 -0.75 4.35 4.13 2o7hC1 LEU 19 HB2 0.03 0.07 0.14 -0.04 1.64 1.83 2o7hC1 LEU 19 HB3 0.01 0.05 0.15 -0.04 1.64 1.81 2o7hC1 LEU 19 HG -0.00 -0.05 -0.05 -0.04 1.64 1.49 2o7hC1 LEU 19 HD13 0.01 -0.01 0.05 -0.04 0.93 0.94 2o7hC1 LEU 19 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 2o7hC1 GLU 20 H -0.08 0.65 -0.12 -0.55 8.60 8.52 2o7hC1 GLU 20 HA -0.05 -0.02 0.47 -0.75 4.29 3.93 2o7hC1 GLU 20 HB2 -0.06 0.02 0.15 -0.04 2.09 2.17 2o7hC1 GLU 20 HB3 -0.16 0.16 0.21 -0.04 1.99 2.16 2o7hC1 GLU 20 HG2 -0.10 -0.02 -0.23 -0.04 2.34 1.95 2o7hC1 GLU 20 HG3 -0.05 -0.07 0.07 -0.04 2.34 2.25 2o7hC1 ASN 21 H -0.25 0.51 -0.12 -0.55 8.53 8.13 2o7hC1 ASN 21 HA -0.13 -0.00 0.50 -0.75 4.76 4.38 2o7hC1 ASN 21 HB2 -0.17 0.15 0.17 -0.04 2.88 3.00 2o7hC1 ASN 21 HB3 -0.09 -0.05 0.03 -0.04 2.79 2.64 2o7hC1 ASN 21 HD21 -0.60 -0.03 -0.01 -0.04 7.03 6.34 2o7hC1 ASN 21 HD22 -0.24 -0.02 0.01 -0.04 7.74 7.45 2o7hC1 ARG 22 H -0.05 0.45 -0.24 -0.55 8.46 8.06 2o7hC1 ARG 22 HA -0.02 0.01 0.53 -0.75 4.34 4.11 2o7hC1 ARG 22 HB2 -0.01 0.18 0.22 -0.04 1.90 2.25 2o7hC1 ARG 22 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.72 2o7hC1 ARG 22 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.63 2o7hC1 ARG 22 HG3 0.00 0.06 0.07 -0.04 1.67 1.76 2o7hC1 ARG 22 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 2o7hC1 ARG 22 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 2o7hC1 VAL 23 H -0.03 0.53 -0.05 -0.55 8.24 8.13 2o7hC1 VAL 23 HA -0.02 0.00 0.54 -0.75 4.13 3.90 2o7hC1 VAL 23 HB -0.03 0.11 0.24 -0.04 2.12 2.40 2o7hC1 VAL 23 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.82 2o7hC1 VAL 23 HG23 -0.01 0.03 0.04 -0.04 0.95 0.96 2o7hC1 ALA 24 H -0.04 0.77 0.00 -0.55 8.40 8.58 2o7hC1 ALA 24 HA -0.02 -0.00 0.47 -0.75 4.34 4.03 2o7hC1 ALA 24 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 2o7hC1 ARG 25 H -0.03 0.50 -0.23 -0.55 8.46 8.15 2o7hC1 ARG 25 HA -0.01 0.01 0.50 -0.75 4.34 4.09 2o7hC1 ARG 25 HB2 -0.01 0.03 0.15 -0.04 1.90 2.02 2o7hC1 ARG 25 HB3 -0.01 0.13 0.21 -0.04 1.80 2.09 2o7hC1 ARG 25 HG2 -0.01 -0.02 -0.25 -0.04 1.67 1.35 2o7hC1 ARG 25 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 2o7hC1 ARG 25 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.18 2o7hC1 ARG 25 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 2o7hC1 LEU 26 H -0.01 0.53 -0.07 -0.55 8.37 8.27 2o7hC1 LEU 26 HA -0.01 -0.02 0.49 -0.75 4.35 4.06 2o7hC1 LEU 26 HB2 -0.01 0.15 0.23 -0.04 1.64 1.97 2o7hC1 LEU 26 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.56 2o7hC1 LEU 26 HG -0.01 0.14 0.13 -0.04 1.64 1.86 2o7hC1 LEU 26 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 2o7hC1 LEU 26 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 2o7hC1 GLU 27 H -0.01 0.70 -0.06 -0.55 8.60 8.68 2o7hC1 GLU 27 HA -0.01 -0.02 0.43 -0.75 4.29 3.94 2o7hC1 GLU 27 HB2 -0.01 0.11 0.17 -0.04 2.09 2.31 2o7hC1 GLU 27 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.92 2o7hC1 GLU 27 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 2o7hC1 GLU 27 HG3 -0.01 0.15 0.07 -0.04 2.34 2.51 2o7hC1 LYS 28 H -0.01 0.57 -0.22 -0.55 8.42 8.20 2o7hC1 LYS 28 HA -0.01 0.00 0.42 -0.75 4.32 3.99 2o7hC1 LYS 28 HB2 -0.01 0.03 0.15 -0.04 1.87 2.00 2o7hC1 LYS 28 HB3 -0.01 0.13 0.22 -0.04 1.79 2.09 2o7hC1 LYS 28 HG2 -0.00 -0.01 -0.13 -0.04 1.46 1.27 2o7hC1 LYS 28 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 2o7hC1 LYS 28 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.64 2o7hC1 LYS 28 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 2o7hC1 LYS 28 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2o7hC1 LYS 28 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2o7hC1 LEU 29 H -0.01 0.62 -0.01 -0.55 8.37 8.43 2o7hC1 LEU 29 HA -0.00 0.00 0.37 -0.75 4.35 3.96 2o7hC1 LEU 29 HB2 -0.00 0.07 0.23 -0.04 1.64 1.89 2o7hC1 LEU 29 HB3 -0.00 -0.05 0.00 -0.04 1.64 1.54 2o7hC1 LEU 29 HG -0.00 0.10 0.07 -0.04 1.64 1.77 2o7hC1 LEU 29 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 2o7hC1 LEU 29 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.83 2o7hC1 VAL 30 H -0.00 0.78 0.03 -0.55 8.24 8.50 2o7hC1 VAL 30 HA -0.00 -0.00 0.46 -0.75 4.13 3.82 2o7hC1 VAL 30 HB -0.00 0.07 0.09 -0.04 2.12 2.24 2o7hC1 VAL 30 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.85 2o7hC1 VAL 30 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 2o7hC1 GLY 31 H -0.00 0.50 -0.28 -0.55 8.43 8.10 2o7hC1 GLY 31 HA2 -0.00 -0.01 0.42 -0.51 4.01 3.91 2o7hC1 GLY 31 HA3 -0.00 0.05 0.33 -0.51 4.01 3.87 2o7hC1 GLU 32 H -0.00 0.34 -0.32 -0.55 8.60 8.07 2o7hC1 GLU 32 HA -0.00 0.11 0.77 -0.75 4.29 4.41 2o7hC1 GLU 32 HB2 -0.00 -0.10 0.15 -0.04 2.09 2.09 2o7hC1 GLU 32 HB3 -0.00 0.02 0.08 -0.04 1.99 2.05 2o7hC1 GLU 32 HG2 -0.00 0.34 0.13 -0.04 2.34 2.77 2o7hC1 GLU 32 HG3 -0.00 -0.10 -0.12 -0.04 2.34 2.08 2o7hC1 ARG 33 H -0.00 0.27 -0.44 -0.55 8.46 7.74 2o7hC1 ARG 33 HA -0.00 0.03 0.24 -0.75 4.34 3.86 2o7hC1 ARG 33 HB2 -0.00 0.24 0.12 -0.04 1.90 2.21 2o7hC1 ARG 33 HB3 -0.00 -0.08 0.08 -0.04 1.80 1.75 2o7hC1 ARG 33 HG2 -0.00 -0.08 0.04 -0.04 1.67 1.59 2o7hC1 ARG 33 HG3 -0.00 0.18 0.12 -0.04 1.67 1.92 2o7hC1 ARG 33 HD2 -0.00 0.12 0.15 -0.04 3.22 3.45 2o7hC1 ARG 33 HD3 -0.00 -0.06 0.06 -0.04 3.22 3.17