============================================================================= 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 16 0.840 4.321 -31.465 6.794 -99.200 -91.000 HIS 17 0.900 0.756 -29.047 4.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o7hB1 MET 2 HA 0.00 0.03 0.24 -0.75 4.52 4.03 2o7hB1 MET 2 HB2 0.00 0.06 0.07 -0.04 2.15 2.25 2o7hB1 MET 2 HB3 0.00 -0.03 0.09 -0.04 2.03 2.05 2o7hB1 MET 2 HG2 0.00 0.05 -0.04 -0.04 2.63 2.60 2o7hB1 MET 2 HG3 0.00 -0.02 -0.33 -0.04 2.56 2.16 2o7hB1 MET 2 HE3 -0.00 0.02 -0.01 -0.04 2.10 2.06 2o7hB1 LYS 3 H 0.00 0.24 0.15 -0.55 8.42 8.26 2o7hB1 LYS 3 HA 0.00 0.11 0.61 -0.75 4.32 4.28 2o7hB1 LYS 3 HB2 0.00 0.04 0.15 -0.04 1.87 2.03 2o7hB1 LYS 3 HB3 0.00 0.02 0.06 -0.04 1.79 1.83 2o7hB1 LYS 3 HG2 0.00 0.00 0.10 -0.04 1.46 1.52 2o7hB1 LYS 3 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 2o7hB1 LYS 3 HD2 0.00 0.03 -0.05 -0.04 1.69 1.63 2o7hB1 LYS 3 HD3 0.00 -0.06 -0.16 -0.04 1.68 1.42 2o7hB1 LYS 3 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 2o7hB1 LYS 3 HE3 0.00 0.03 0.00 -0.04 2.99 2.99 2o7hB1 GLN 4 H 0.00 0.21 0.00 -0.55 8.47 8.13 2o7hB1 GLN 4 HA 0.00 0.10 0.53 -0.75 4.36 4.24 2o7hB1 GLN 4 HB2 0.00 0.04 0.10 -0.04 2.15 2.24 2o7hB1 GLN 4 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2o7hB1 GLN 4 HG2 0.00 0.04 -0.03 -0.04 2.40 2.37 2o7hB1 GLN 4 HG3 0.00 0.00 -0.32 -0.04 2.39 2.04 2o7hB1 GLN 4 HE21 0.00 0.04 0.04 -0.04 6.97 7.01 2o7hB1 GLN 4 HE22 0.00 -0.11 0.26 -0.04 7.69 7.81 2o7hB1 LEU 5 H 0.00 0.15 -0.38 -0.55 8.37 7.59 2o7hB1 LEU 5 HA 0.00 0.08 0.53 -0.75 4.35 4.22 2o7hB1 LEU 5 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 2o7hB1 LEU 5 HB3 0.00 0.15 0.05 -0.04 1.64 1.80 2o7hB1 LEU 5 HG 0.00 -0.01 -0.04 -0.04 1.64 1.54 2o7hB1 LEU 5 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2o7hB1 LEU 5 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2o7hB1 GLU 6 H 0.00 0.49 -0.15 -0.55 8.60 8.39 2o7hB1 GLU 6 HA 0.00 0.03 0.50 -0.75 4.29 4.06 2o7hB1 GLU 6 HB2 0.00 0.10 0.23 -0.04 2.09 2.38 2o7hB1 GLU 6 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 2o7hB1 GLU 6 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.32 2o7hB1 GLU 6 HG3 0.00 0.09 0.10 -0.04 2.34 2.49 2o7hB1 ASP 7 H 0.00 0.45 -0.25 -0.55 8.40 8.06 2o7hB1 ASP 7 HA 0.00 0.03 0.47 -0.75 4.63 4.38 2o7hB1 ASP 7 HB2 0.00 0.12 0.19 -0.04 2.71 2.98 2o7hB1 ASP 7 HB3 0.00 -0.03 0.04 -0.04 2.70 2.68 2o7hB1 LYS 8 H 0.01 0.45 -0.19 -0.55 8.42 8.13 2o7hB1 LYS 8 HA 0.01 0.02 0.45 -0.75 4.32 4.05 2o7hB1 LYS 8 HB2 0.01 0.10 0.18 -0.04 1.87 2.12 2o7hB1 LYS 8 HB3 0.01 -0.04 0.03 -0.04 1.79 1.74 2o7hB1 LYS 8 HG2 0.01 0.18 0.09 -0.04 1.46 1.69 2o7hB1 LYS 8 HG3 0.01 -0.02 0.03 -0.04 1.46 1.43 2o7hB1 LYS 8 HD2 0.01 -0.03 0.07 -0.04 1.69 1.69 2o7hB1 LYS 8 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.58 2o7hB1 LYS 8 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2o7hB1 LYS 8 HE3 0.01 0.00 0.01 -0.04 2.99 2.96 2o7hB1 VAL 9 H 0.01 0.51 -0.19 -0.55 8.24 8.02 2o7hB1 VAL 9 HA 0.01 0.01 0.52 -0.75 4.13 3.92 2o7hB1 VAL 9 HB 0.00 0.08 0.19 -0.04 2.12 2.35 2o7hB1 VAL 9 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 2o7hB1 VAL 9 HG23 0.00 0.04 0.03 -0.04 0.95 0.98 2o7hB1 GLU 10 H 0.01 0.69 -0.05 -0.55 8.60 8.70 2o7hB1 GLU 10 HA 0.00 -0.01 0.48 -0.75 4.29 4.02 2o7hB1 GLU 10 HB2 0.01 0.12 0.19 -0.04 2.09 2.37 2o7hB1 GLU 10 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 2o7hB1 GLU 10 HG2 0.00 0.19 0.08 -0.04 2.34 2.56 2o7hB1 GLU 10 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.28 2o7hB1 GLU 11 H 0.01 0.58 -0.16 -0.55 8.60 8.49 2o7hB1 GLU 11 HA 0.03 -0.00 0.54 -0.75 4.29 4.10 2o7hB1 GLU 11 HB2 0.02 0.06 0.17 -0.04 2.09 2.29 2o7hB1 GLU 11 HB3 0.02 0.20 0.23 -0.04 1.99 2.39 2o7hB1 GLU 11 HG2 0.03 -0.04 -0.14 -0.04 2.34 2.14 2o7hB1 GLU 11 HG3 0.02 -0.03 0.06 -0.04 2.34 2.35 2o7hB1 LEU 12 H 0.02 0.63 -0.06 -0.55 8.37 8.41 2o7hB1 LEU 12 HA 0.03 -0.02 0.45 -0.75 4.35 4.05 2o7hB1 LEU 12 HB2 0.01 0.10 0.22 -0.04 1.64 1.94 2o7hB1 LEU 12 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.55 2o7hB1 LEU 12 HG 0.02 0.07 0.09 -0.04 1.64 1.77 2o7hB1 LEU 12 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2o7hB1 LEU 12 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2o7hB1 LEU 13 H 0.02 0.80 0.00 -0.55 8.37 8.64 2o7hB1 LEU 13 HA 0.02 -0.01 0.57 -0.75 4.35 4.18 2o7hB1 LEU 13 HB2 0.00 0.09 0.21 -0.04 1.64 1.90 2o7hB1 LEU 13 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.57 2o7hB1 LEU 13 HG 0.01 0.05 0.07 -0.04 1.64 1.72 2o7hB1 LEU 13 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 2o7hB1 LEU 13 HD23 0.00 -0.02 0.03 -0.04 0.89 0.87 2o7hB1 SER 14 H 0.04 0.70 -0.10 -0.55 8.46 8.55 2o7hB1 SER 14 HA 0.05 -0.01 0.49 -0.75 4.49 4.27 2o7hB1 SER 14 HB2 0.06 0.00 0.15 -0.04 3.95 4.12 2o7hB1 SER 14 HB3 0.08 0.16 0.25 -0.04 3.93 4.38 2o7hB1 LYS 15 H 0.08 0.72 0.03 -0.55 8.42 8.69 2o7hB1 LYS 15 HA 0.14 -0.02 0.37 -0.75 4.32 4.05 2o7hB1 LYS 15 HB2 0.05 0.07 0.17 -0.04 1.87 2.12 2o7hB1 LYS 15 HB3 0.05 -0.05 0.05 -0.04 1.79 1.79 2o7hB1 LYS 15 HG2 0.06 -0.05 0.04 -0.04 1.46 1.47 2o7hB1 LYS 15 HG3 0.07 0.11 0.09 -0.04 1.46 1.68 2o7hB1 LYS 15 HD2 0.03 -0.00 -0.08 -0.04 1.69 1.59 2o7hB1 LYS 15 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2o7hB1 LYS 15 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 2o7hB1 LYS 15 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 2o7hB1 ASN 16 H 0.06 0.73 -0.12 -0.55 8.53 8.66 2o7hB1 ASN 16 HA 0.03 -0.01 0.48 -0.75 4.76 4.50 2o7hB1 ASN 16 HB2 0.03 -0.00 0.13 -0.04 2.88 2.99 2o7hB1 ASN 16 HB3 0.04 0.11 0.19 -0.04 2.79 3.09 2o7hB1 ASN 16 HD21 0.02 -0.04 -0.08 -0.04 7.03 6.89 2o7hB1 ASN 16 HD22 0.05 0.06 -0.12 -0.04 7.74 7.69 2o7hB1 TYR 17 H 0.12 0.57 -0.12 -0.55 8.29 8.31 2o7hB1 TYR 17 HA -0.07 -0.01 0.47 -0.75 4.56 4.19 2o7hB1 TYR 17 HB2 -0.11 0.02 0.17 -0.04 3.06 3.09 2o7hB1 TYR 17 HB3 -0.23 0.17 0.28 -0.04 2.98 3.15 2o7hB1 TYR 17 HD2 -0.66 0.01 0.01 -0.04 7.15 6.47 2o7hB1 TYR 17 HE2 -0.16 -0.01 -0.02 -0.04 6.85 6.62 2o7hB1 HIS 18 H 0.01 0.60 -0.00 -0.55 8.41 8.48 2o7hB1 HIS 18 HA -0.24 0.01 0.49 -0.75 4.63 4.14 2o7hB1 HIS 18 HB2 0.03 0.08 0.13 -0.04 3.26 3.47 2o7hB1 HIS 18 HB3 -0.01 -0.04 0.04 -0.04 3.20 3.15 2o7hB1 HIS 18 HD2 0.12 0.05 -0.06 -0.04 6.97 7.04 2o7hB1 HIS 18 HE1 0.22 -0.01 -0.00 -0.04 7.75 7.91 2o7hB1 LEU 19 H 0.04 0.66 -0.10 -0.55 8.37 8.43 2o7hB1 LEU 19 HA 0.01 -0.01 0.47 -0.75 4.35 4.06 2o7hB1 LEU 19 HB2 0.03 0.09 0.16 -0.04 1.64 1.88 2o7hB1 LEU 19 HB3 0.01 0.06 0.16 -0.04 1.64 1.83 2o7hB1 LEU 19 HG -0.00 -0.05 -0.05 -0.04 1.64 1.49 2o7hB1 LEU 19 HD13 0.01 -0.01 0.05 -0.04 0.93 0.93 2o7hB1 LEU 19 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 2o7hB1 GLU 20 H -0.06 0.70 -0.10 -0.55 8.60 8.59 2o7hB1 GLU 20 HA -0.04 -0.02 0.40 -0.75 4.29 3.87 2o7hB1 GLU 20 HB2 -0.04 0.03 0.15 -0.04 2.09 2.20 2o7hB1 GLU 20 HB3 -0.11 0.15 0.19 -0.04 1.99 2.17 2o7hB1 GLU 20 HG2 -0.07 -0.02 -0.18 -0.04 2.34 2.03 2o7hB1 GLU 20 HG3 -0.03 -0.07 0.08 -0.04 2.34 2.28 2o7hB1 ASN 21 H -0.21 0.48 -0.18 -0.55 8.53 8.06 2o7hB1 ASN 21 HA -0.11 -0.00 0.53 -0.75 4.76 4.42 2o7hB1 ASN 21 HB2 -0.18 0.14 0.17 -0.04 2.88 2.98 2o7hB1 ASN 21 HB3 -0.11 -0.05 0.05 -0.04 2.79 2.64 2o7hB1 ASN 21 HD21 -0.98 -0.04 -0.02 -0.04 7.03 5.95 2o7hB1 ASN 21 HD22 -0.47 -0.03 0.00 -0.04 7.74 7.21 2o7hB1 ARG 22 H -0.05 0.49 -0.13 -0.55 8.46 8.22 2o7hB1 ARG 22 HA -0.02 0.01 0.59 -0.75 4.34 4.17 2o7hB1 ARG 22 HB2 -0.01 0.17 0.23 -0.04 1.90 2.24 2o7hB1 ARG 22 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.71 2o7hB1 ARG 22 HG2 -0.01 -0.05 0.06 -0.04 1.67 1.63 2o7hB1 ARG 22 HG3 -0.01 0.03 0.06 -0.04 1.67 1.72 2o7hB1 ARG 22 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.12 2o7hB1 ARG 22 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2o7hB1 VAL 23 H -0.03 0.64 -0.00 -0.55 8.24 8.29 2o7hB1 VAL 23 HA -0.01 0.00 0.55 -0.75 4.13 3.91 2o7hB1 VAL 23 HB -0.02 0.11 0.21 -0.04 2.12 2.38 2o7hB1 VAL 23 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 2o7hB1 VAL 23 HG23 -0.01 0.04 0.04 -0.04 0.95 0.97 2o7hB1 ALA 24 H -0.04 0.76 -0.03 -0.55 8.40 8.54 2o7hB1 ALA 24 HA -0.02 -0.02 0.41 -0.75 4.34 3.96 2o7hB1 ALA 24 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 2o7hB1 ARG 25 H -0.02 0.53 -0.18 -0.55 8.46 8.24 2o7hB1 ARG 25 HA -0.01 0.01 0.47 -0.75 4.34 4.05 2o7hB1 ARG 25 HB2 -0.01 0.12 0.20 -0.04 1.90 2.17 2o7hB1 ARG 25 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.74 2o7hB1 ARG 25 HG2 -0.01 -0.06 0.06 -0.04 1.67 1.61 2o7hB1 ARG 25 HG3 -0.02 0.25 0.13 -0.04 1.67 1.98 2o7hB1 ARG 25 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.16 2o7hB1 ARG 25 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 2o7hB1 LEU 26 H -0.01 0.53 -0.11 -0.55 8.37 8.22 2o7hB1 LEU 26 HA -0.01 -0.00 0.48 -0.75 4.35 4.07 2o7hB1 LEU 26 HB2 -0.01 0.16 0.21 -0.04 1.64 1.96 2o7hB1 LEU 26 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 2o7hB1 LEU 26 HG -0.01 0.09 0.10 -0.04 1.64 1.78 2o7hB1 LEU 26 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 2o7hB1 LEU 26 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.86 2o7hB1 GLU 27 H -0.01 0.53 -0.19 -0.55 8.60 8.39 2o7hB1 GLU 27 HA -0.01 -0.01 0.38 -0.75 4.29 3.89 2o7hB1 GLU 27 HB2 -0.01 0.14 0.17 -0.04 2.09 2.35 2o7hB1 GLU 27 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 2o7hB1 GLU 27 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 2o7hB1 GLU 27 HG3 -0.01 0.09 0.03 -0.04 2.34 2.41 2o7hB1 LYS 28 H -0.01 0.46 -0.19 -0.55 8.42 8.12 2o7hB1 LYS 28 HA -0.00 0.02 0.49 -0.75 4.32 4.06 2o7hB1 LYS 28 HB2 -0.01 0.18 0.19 -0.04 1.87 2.19 2o7hB1 LYS 28 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.71 2o7hB1 LYS 28 HG2 -0.01 0.10 0.07 -0.04 1.46 1.58 2o7hB1 LYS 28 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 2o7hB1 LYS 28 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 2o7hB1 LYS 28 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2o7hB1 LYS 28 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2o7hB1 LYS 28 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 2o7hB1 LEU 29 H -0.01 0.36 -0.20 -0.55 8.37 7.97 2o7hB1 LEU 29 HA -0.00 0.04 0.41 -0.75 4.35 4.04 2o7hB1 LEU 29 HB2 -0.00 0.05 0.21 -0.04 1.64 1.85 2o7hB1 LEU 29 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.54 2o7hB1 LEU 29 HG -0.01 0.15 0.06 -0.04 1.64 1.80 2o7hB1 LEU 29 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.80 2o7hB1 LEU 29 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 2o7hB1 VAL 30 H -0.00 0.72 0.10 -0.55 8.24 8.51 2o7hB1 VAL 30 HA -0.00 0.01 0.50 -0.75 4.13 3.89 2o7hB1 VAL 30 HB -0.00 0.04 0.09 -0.04 2.12 2.20 2o7hB1 VAL 30 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.86 2o7hB1 VAL 30 HG23 -0.00 0.00 0.06 -0.04 0.95 0.96 2o7hB1 GLY 31 H -0.00 0.39 -0.38 -0.55 8.43 7.89 2o7hB1 GLY 31 HA2 -0.00 -0.02 0.23 -0.51 4.01 3.70 2o7hB1 GLY 31 HA3 -0.00 0.11 0.19 -0.51 4.01 3.80