============================================================================= 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 23.819 -46.270 15.815 -99.200 -91.000 HIS 18 0.900 24.855 -47.371 11.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o7hE1 ARG 1 HA 0.00 0.02 0.23 -0.75 4.34 3.83 2o7hE1 ARG 1 HB2 0.00 0.04 0.08 -0.04 1.90 1.99 2o7hE1 ARG 1 HB3 0.00 -0.03 0.05 -0.04 1.80 1.78 2o7hE1 ARG 1 HG2 0.00 0.00 -0.06 -0.04 1.67 1.57 2o7hE1 ARG 1 HG3 0.00 0.00 0.04 -0.04 1.67 1.67 2o7hE1 ARG 1 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 2o7hE1 ARG 1 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 2o7hE1 MET 2 H 0.00 0.21 0.12 -0.55 8.47 8.26 2o7hE1 MET 2 HA 0.00 0.09 0.49 -0.75 4.52 4.34 2o7hE1 MET 2 HB2 0.00 0.04 0.16 -0.04 2.15 2.32 2o7hE1 MET 2 HB3 0.00 0.00 0.08 -0.04 2.03 2.07 2o7hE1 MET 2 HG2 0.00 -0.01 -0.02 -0.04 2.63 2.56 2o7hE1 MET 2 HG3 0.00 0.01 0.07 -0.04 2.56 2.60 2o7hE1 MET 2 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2o7hE1 LYS 3 H 0.00 0.18 -0.04 -0.55 8.42 8.01 2o7hE1 LYS 3 HA 0.00 0.08 0.50 -0.75 4.32 4.15 2o7hE1 LYS 3 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 2o7hE1 LYS 3 HB3 0.00 0.03 0.09 -0.04 1.79 1.87 2o7hE1 LYS 3 HG2 0.00 0.04 -0.02 -0.04 1.46 1.45 2o7hE1 LYS 3 HG3 0.00 0.01 -0.23 -0.04 1.46 1.21 2o7hE1 LYS 3 HD2 0.00 -0.07 0.11 -0.04 1.69 1.68 2o7hE1 LYS 3 HD3 0.00 0.03 0.03 -0.04 1.68 1.69 2o7hE1 LYS 3 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2o7hE1 LYS 3 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 2o7hE1 GLN 4 H 0.00 0.17 -0.29 -0.55 8.47 7.81 2o7hE1 GLN 4 HA 0.00 0.04 0.39 -0.75 4.36 4.04 2o7hE1 GLN 4 HB2 0.00 0.20 0.09 -0.04 2.15 2.41 2o7hE1 GLN 4 HB3 0.00 -0.00 -0.01 -0.04 2.02 1.97 2o7hE1 GLN 4 HG2 0.00 -0.00 0.03 -0.04 2.40 2.39 2o7hE1 GLN 4 HG3 0.00 -0.05 0.04 -0.04 2.39 2.34 2o7hE1 GLN 4 HE21 0.00 -0.01 0.04 -0.04 6.97 6.95 2o7hE1 GLN 4 HE22 0.00 0.09 0.04 -0.04 7.69 7.78 2o7hE1 LEU 5 H 0.00 0.47 -0.21 -0.55 8.37 8.09 2o7hE1 LEU 5 HA 0.00 0.03 0.51 -0.75 4.35 4.13 2o7hE1 LEU 5 HB2 0.00 0.11 0.23 -0.04 1.64 1.94 2o7hE1 LEU 5 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 2o7hE1 LEU 5 HG 0.00 -0.03 0.04 -0.04 1.64 1.61 2o7hE1 LEU 5 HD13 0.00 0.04 -0.03 -0.04 0.93 0.90 2o7hE1 LEU 5 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2o7hE1 GLU 6 H 0.00 0.58 -0.05 -0.55 8.60 8.58 2o7hE1 GLU 6 HA 0.00 0.01 0.48 -0.75 4.29 4.03 2o7hE1 GLU 6 HB2 0.00 0.11 0.24 -0.04 2.09 2.40 2o7hE1 GLU 6 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 2o7hE1 GLU 6 HG2 0.00 -0.03 0.06 -0.04 2.34 2.32 2o7hE1 GLU 6 HG3 0.00 0.09 0.10 -0.04 2.34 2.49 2o7hE1 ASP 7 H 0.00 0.57 -0.13 -0.55 8.40 8.29 2o7hE1 ASP 7 HA 0.00 0.01 0.43 -0.75 4.63 4.33 2o7hE1 ASP 7 HB2 0.00 0.13 0.17 -0.04 2.71 2.97 2o7hE1 ASP 7 HB3 0.01 -0.03 0.00 -0.04 2.70 2.64 2o7hE1 LYS 8 H 0.01 0.52 -0.12 -0.55 8.42 8.27 2o7hE1 LYS 8 HA 0.01 0.01 0.48 -0.75 4.32 4.06 2o7hE1 LYS 8 HB2 0.01 0.10 0.22 -0.04 1.87 2.16 2o7hE1 LYS 8 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 2o7hE1 LYS 8 HG2 0.01 -0.05 0.06 -0.04 1.46 1.43 2o7hE1 LYS 8 HG3 0.01 0.13 0.10 -0.04 1.46 1.66 2o7hE1 LYS 8 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 2o7hE1 LYS 8 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 2o7hE1 LYS 8 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2o7hE1 LYS 8 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.94 2o7hE1 VAL 9 H 0.01 0.64 -0.13 -0.55 8.24 8.21 2o7hE1 VAL 9 HA 0.01 0.00 0.54 -0.75 4.13 3.93 2o7hE1 VAL 9 HB 0.00 0.12 0.20 -0.04 2.12 2.41 2o7hE1 VAL 9 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 2o7hE1 VAL 9 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 2o7hE1 GLU 10 H 0.01 0.63 -0.04 -0.55 8.60 8.65 2o7hE1 GLU 10 HA 0.00 -0.00 0.51 -0.75 4.29 4.05 2o7hE1 GLU 10 HB2 0.01 0.12 0.20 -0.04 2.09 2.37 2o7hE1 GLU 10 HB3 0.00 -0.05 0.07 -0.04 1.99 1.97 2o7hE1 GLU 10 HG2 0.00 0.24 0.10 -0.04 2.34 2.64 2o7hE1 GLU 10 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.28 2o7hE1 GLU 11 H 0.01 0.58 -0.15 -0.55 8.60 8.50 2o7hE1 GLU 11 HA 0.03 -0.00 0.53 -0.75 4.29 4.10 2o7hE1 GLU 11 HB2 0.02 -0.00 0.13 -0.04 2.09 2.20 2o7hE1 GLU 11 HB3 0.02 0.16 0.24 -0.04 1.99 2.37 2o7hE1 GLU 11 HG2 0.03 -0.01 -0.26 -0.04 2.34 2.05 2o7hE1 GLU 11 HG3 0.03 -0.05 0.04 -0.04 2.34 2.32 2o7hE1 LEU 12 H 0.02 0.54 -0.10 -0.55 8.37 8.28 2o7hE1 LEU 12 HA 0.03 -0.00 0.48 -0.75 4.35 4.10 2o7hE1 LEU 12 HB2 0.01 0.11 0.22 -0.04 1.64 1.94 2o7hE1 LEU 12 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 2o7hE1 LEU 12 HG 0.02 0.08 0.08 -0.04 1.64 1.78 2o7hE1 LEU 12 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.84 2o7hE1 LEU 12 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2o7hE1 LEU 13 H 0.02 0.66 -0.07 -0.55 8.37 8.43 2o7hE1 LEU 13 HA 0.03 0.01 0.56 -0.75 4.35 4.19 2o7hE1 LEU 13 HB2 0.01 0.10 0.21 -0.04 1.64 1.91 2o7hE1 LEU 13 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.59 2o7hE1 LEU 13 HG 0.01 0.07 0.06 -0.04 1.64 1.73 2o7hE1 LEU 13 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2o7hE1 LEU 13 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 2o7hE1 SER 14 H 0.04 0.63 -0.08 -0.55 8.46 8.50 2o7hE1 SER 14 HA 0.05 -0.00 0.48 -0.75 4.49 4.26 2o7hE1 SER 14 HB2 0.06 0.04 0.16 -0.04 3.95 4.16 2o7hE1 SER 14 HB3 0.08 0.13 0.23 -0.04 3.93 4.32 2o7hE1 LYS 15 H 0.08 0.66 -0.06 -0.55 8.42 8.55 2o7hE1 LYS 15 HA 0.14 -0.01 0.38 -0.75 4.32 4.08 2o7hE1 LYS 15 HB2 0.05 0.06 0.19 -0.04 1.87 2.12 2o7hE1 LYS 15 HB3 0.05 -0.06 0.06 -0.04 1.79 1.80 2o7hE1 LYS 15 HG2 0.07 -0.08 0.04 -0.04 1.46 1.46 2o7hE1 LYS 15 HG3 0.06 0.37 0.15 -0.04 1.46 2.00 2o7hE1 LYS 15 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 2o7hE1 LYS 15 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 2o7hE1 LYS 15 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2o7hE1 LYS 15 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 2o7hE1 ASN 16 H 0.05 0.69 -0.14 -0.55 8.53 8.59 2o7hE1 ASN 16 HA 0.02 -0.02 0.43 -0.75 4.76 4.44 2o7hE1 ASN 16 HB2 0.03 0.01 0.15 -0.04 2.88 3.02 2o7hE1 ASN 16 HB3 0.04 0.11 0.21 -0.04 2.79 3.12 2o7hE1 ASN 16 HD21 0.01 -0.02 0.00 -0.04 7.03 6.98 2o7hE1 ASN 16 HD22 0.01 -0.00 0.05 -0.04 7.74 7.75 2o7hE1 TYR 17 H 0.11 0.64 -0.11 -0.55 8.29 8.38 2o7hE1 TYR 17 HA -0.08 -0.02 0.48 -0.75 4.56 4.18 2o7hE1 TYR 17 HB2 -0.12 0.01 0.16 -0.04 3.06 3.06 2o7hE1 TYR 17 HB3 -0.26 0.17 0.25 -0.04 2.98 3.10 2o7hE1 TYR 17 HD2 -0.73 0.01 0.01 -0.04 7.15 6.40 2o7hE1 TYR 17 HE2 -0.12 -0.01 -0.02 -0.04 6.85 6.66 2o7hE1 HIS 18 H 0.01 0.58 -0.04 -0.55 8.41 8.42 2o7hE1 HIS 18 HA -0.26 0.01 0.42 -0.75 4.63 4.04 2o7hE1 HIS 18 HB2 0.02 0.08 0.11 -0.04 3.26 3.44 2o7hE1 HIS 18 HB3 -0.01 -0.05 0.06 -0.04 3.20 3.16 2o7hE1 HIS 18 HD2 0.12 0.06 -0.06 -0.04 6.97 7.04 2o7hE1 HIS 18 HE1 0.22 -0.01 -0.00 -0.04 7.75 7.91 2o7hE1 LEU 19 H 0.03 0.62 -0.12 -0.55 8.37 8.35 2o7hE1 LEU 19 HA 0.00 0.01 0.56 -0.75 4.35 4.16 2o7hE1 LEU 19 HB2 0.02 0.09 0.15 -0.04 1.64 1.86 2o7hE1 LEU 19 HB3 0.00 0.05 0.15 -0.04 1.64 1.80 2o7hE1 LEU 19 HG -0.01 -0.05 -0.03 -0.04 1.64 1.52 2o7hE1 LEU 19 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 2o7hE1 LEU 19 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 2o7hE1 GLU 20 H -0.08 0.73 -0.06 -0.55 8.60 8.65 2o7hE1 GLU 20 HA -0.05 -0.03 0.46 -0.75 4.29 3.92 2o7hE1 GLU 20 HB2 -0.05 0.08 0.16 -0.04 2.09 2.24 2o7hE1 GLU 20 HB3 -0.13 0.13 0.17 -0.04 1.99 2.12 2o7hE1 GLU 20 HG2 -0.04 -0.06 0.08 -0.04 2.34 2.29 2o7hE1 GLU 20 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.29 2o7hE1 ASN 21 H -0.24 0.50 -0.11 -0.55 8.53 8.14 2o7hE1 ASN 21 HA -0.12 -0.00 0.53 -0.75 4.76 4.41 2o7hE1 ASN 21 HB2 -0.16 0.16 0.17 -0.04 2.88 3.00 2o7hE1 ASN 21 HB3 -0.09 -0.04 -0.00 -0.04 2.79 2.61 2o7hE1 ASN 21 HD21 -0.70 -0.04 -0.01 -0.04 7.03 6.24 2o7hE1 ASN 21 HD22 -0.40 -0.02 -0.00 -0.04 7.74 7.28 2o7hE1 ARG 22 H -0.05 0.46 -0.22 -0.55 8.46 8.10 2o7hE1 ARG 22 HA -0.02 0.01 0.57 -0.75 4.34 4.14 2o7hE1 ARG 22 HB2 -0.02 0.19 0.24 -0.04 1.90 2.27 2o7hE1 ARG 22 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.74 2o7hE1 ARG 22 HG2 -0.01 -0.05 0.06 -0.04 1.67 1.63 2o7hE1 ARG 22 HG3 -0.01 0.07 0.09 -0.04 1.67 1.78 2o7hE1 ARG 22 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 2o7hE1 ARG 22 HD3 0.01 0.02 0.02 -0.04 3.22 3.22 2o7hE1 VAL 23 H -0.03 0.51 -0.06 -0.55 8.24 8.11 2o7hE1 VAL 23 HA -0.02 0.01 0.47 -0.75 4.13 3.84 2o7hE1 VAL 23 HB -0.03 0.09 0.21 -0.04 2.12 2.36 2o7hE1 VAL 23 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2o7hE1 VAL 23 HG23 -0.01 0.03 0.03 -0.04 0.95 0.96 2o7hE1 ALA 24 H -0.04 0.74 0.03 -0.55 8.40 8.58 2o7hE1 ALA 24 HA -0.02 -0.00 0.45 -0.75 4.34 4.02 2o7hE1 ALA 24 HB3 -0.03 0.02 0.12 -0.04 1.41 1.47 2o7hE1 ARG 25 H -0.03 0.46 -0.33 -0.55 8.46 8.01 2o7hE1 ARG 25 HA -0.01 -0.00 0.43 -0.75 4.34 4.00 2o7hE1 ARG 25 HB2 -0.02 0.17 0.23 -0.04 1.90 2.25 2o7hE1 ARG 25 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.72 2o7hE1 ARG 25 HG2 -0.01 -0.08 0.05 -0.04 1.67 1.59 2o7hE1 ARG 25 HG3 -0.02 0.40 0.13 -0.04 1.67 2.14 2o7hE1 ARG 25 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2o7hE1 ARG 25 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 2o7hE1 LEU 26 H -0.01 0.52 0.01 -0.55 8.37 8.34 2o7hE1 LEU 26 HA -0.01 -0.01 0.49 -0.75 4.35 4.06 2o7hE1 LEU 26 HB2 -0.01 0.15 0.20 -0.04 1.64 1.94 2o7hE1 LEU 26 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 2o7hE1 LEU 26 HG -0.01 0.11 0.14 -0.04 1.64 1.84 2o7hE1 LEU 26 HD13 -0.01 -0.03 -0.00 -0.04 0.93 0.85 2o7hE1 LEU 26 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.86 2o7hE1 GLU 27 H -0.01 0.58 -0.16 -0.55 8.60 8.46 2o7hE1 GLU 27 HA -0.01 0.01 0.45 -0.75 4.29 3.99 2o7hE1 GLU 27 HB2 -0.01 0.15 0.16 -0.04 2.09 2.35 2o7hE1 GLU 27 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.91 2o7hE1 GLU 27 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 2o7hE1 GLU 27 HG3 -0.01 0.09 0.06 -0.04 2.34 2.43 2o7hE1 LYS 28 H -0.01 0.44 -0.19 -0.55 8.42 8.11 2o7hE1 LYS 28 HA -0.00 0.02 0.60 -0.75 4.32 4.18 2o7hE1 LYS 28 HB2 -0.01 0.13 0.20 -0.04 1.87 2.15 2o7hE1 LYS 28 HB3 -0.00 -0.07 0.04 -0.04 1.79 1.71 2o7hE1 LYS 28 HG2 -0.01 0.28 0.10 -0.04 1.46 1.78 2o7hE1 LYS 28 HG3 -0.01 -0.08 0.01 -0.04 1.46 1.35 2o7hE1 LYS 28 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.64 2o7hE1 LYS 28 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 2o7hE1 LYS 28 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 2o7hE1 LYS 28 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2o7hE1 LEU 29 H -0.01 0.57 0.00 -0.55 8.37 8.38 2o7hE1 LEU 29 HA -0.00 -0.01 0.43 -0.75 4.35 4.01 2o7hE1 LEU 29 HB2 -0.00 0.10 0.21 -0.04 1.64 1.90 2o7hE1 LEU 29 HB3 -0.00 -0.06 0.01 -0.04 1.64 1.54 2o7hE1 LEU 29 HG -0.00 0.07 0.04 -0.04 1.64 1.71 2o7hE1 LEU 29 HD13 -0.01 -0.04 -0.12 -0.04 0.93 0.73 2o7hE1 LEU 29 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.84 2o7hE1 VAL 30 H -0.00 0.45 -0.20 -0.55 8.24 7.94 2o7hE1 VAL 30 HA -0.00 0.04 0.63 -0.75 4.13 4.04 2o7hE1 VAL 30 HB -0.00 -0.08 0.08 -0.04 2.12 2.07 2o7hE1 VAL 30 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.93 2o7hE1 VAL 30 HG23 -0.00 0.07 0.02 -0.04 0.95 0.99 2o7hE1 GLY 31 H -0.00 0.23 -0.43 -0.55 8.43 7.67 2o7hE1 GLY 31 HA2 -0.00 0.11 0.15 -0.51 4.01 3.76 2o7hE1 GLY 31 HA3 -0.00 0.12 0.47 -0.51 4.01 4.08