============================================================================= 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. TRP 4 1.040 43.826 69.158 176.352 -99.200 -91.000 TRP6 4 1.020 43.284 70.871 177.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2otjG1 ILE 12 HA -0.08 -0.02 0.13 -0.75 4.18 3.45 2otjG1 ILE 12 HB -0.03 -0.04 0.10 -0.04 1.89 1.87 2otjG1 ILE 12 HG12 -0.03 0.01 0.03 -0.04 1.49 1.45 2otjG1 ILE 12 HG13 -0.02 -0.01 0.02 -0.04 1.21 1.16 2otjG1 ILE 12 HG23 -0.05 -0.00 -0.00 -0.04 0.93 0.83 2otjG1 ILE 12 HD13 -0.02 0.00 0.01 -0.04 0.88 0.83 2otjG1 PRO 13 HA -0.01 0.02 0.45 -0.51 4.44 4.39 2otjG1 PRO 13 HB2 -0.66 -0.13 0.07 -0.04 2.28 1.52 2otjG1 PRO 13 HB3 0.08 -0.01 0.12 -0.04 2.02 2.18 2otjG1 PRO 13 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 2otjG1 PRO 13 HG3 0.05 0.07 0.09 -0.04 2.03 2.21 2otjG1 PRO 13 HD2 -0.18 0.02 0.15 -0.04 3.68 3.62 2otjG1 PRO 13 HD3 -0.06 0.36 0.17 -0.04 3.65 4.08 2otjG1 GLU 14 H 0.03 0.16 0.23 -0.55 8.60 8.47 2otjG1 GLU 14 HA -0.06 0.18 0.55 -0.75 4.29 4.21 2otjG1 GLU 14 HB2 0.08 -0.03 0.17 -0.04 2.09 2.27 2otjG1 GLU 14 HB3 0.04 0.02 0.05 -0.04 1.99 2.06 2otjG1 GLU 14 HG2 0.00 0.06 0.07 -0.04 2.34 2.43 2otjG1 GLU 14 HG3 0.02 0.03 0.12 -0.04 2.34 2.46 2otjG1 TRP 15 H 0.24 0.13 -0.00 -0.55 7.97 7.79 2otjG1 TRP 15 HA 0.00 0.10 0.38 -0.75 4.62 4.34 2otjG1 TRP 15 HB2 0.00 0.06 0.05 -0.04 3.23 3.31 2otjG1 TRP 15 HB3 0.00 0.02 0.11 -0.04 3.23 3.32 2otjG1 TRP 15 HD1 0.00 -0.03 0.06 -0.04 7.22 7.20 2otjG1 TRP 15 HE1 0.00 0.05 0.01 -0.04 10.20 10.22 2otjG1 TRP 15 HE3 0.00 -0.01 -0.24 -0.04 7.59 7.30 2otjG1 TRP 15 HZ2 0.00 0.03 -0.01 -0.04 7.44 7.41 2otjG1 TRP 15 HZ3 0.00 0.04 -0.05 -0.04 7.13 7.08 2otjG1 TRP 15 HH2 0.00 0.02 -0.02 -0.04 7.19 7.14 2otjG1 LYS 16 H -1.04 0.13 -0.52 -0.55 8.42 6.43 2otjG1 LYS 16 HA -0.80 0.08 0.47 -0.75 4.32 3.31 2otjG1 LYS 16 HB2 -0.65 0.25 0.02 -0.04 1.87 1.45 2otjG1 LYS 16 HB3 -0.51 0.02 -0.04 -0.04 1.79 1.22 2otjG1 LYS 16 HG2 -1.72 -0.00 -0.00 -0.04 1.46 -0.31 2otjG1 LYS 16 HG3 -2.24 -0.08 -0.01 -0.04 1.46 -0.92 2otjG1 LYS 16 HD2 -0.39 0.07 0.02 -0.04 1.69 1.34 2otjG1 LYS 16 HD3 -0.36 0.01 -0.01 -0.04 1.68 1.27 2otjG1 LYS 16 HE2 -0.14 -0.02 -0.01 -0.04 2.99 2.78 2otjG1 LYS 16 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 2otjG1 GLN 17 H -0.24 0.31 -0.21 -0.55 8.47 7.79 2otjG1 GLN 17 HA -0.11 0.07 0.50 -0.75 4.36 4.07 2otjG1 GLN 17 HB2 -0.07 0.12 0.20 -0.04 2.15 2.36 2otjG1 GLN 17 HB3 -0.06 -0.02 0.03 -0.04 2.02 1.93 2otjG1 GLN 17 HG2 -0.09 -0.02 -0.00 -0.04 2.40 2.25 2otjG1 GLN 17 HG3 -0.14 0.13 -0.01 -0.04 2.39 2.34 2otjG1 GLN 17 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 2otjG1 GLN 17 HE22 -0.04 -0.03 -0.00 -0.04 7.69 7.58 2otjG1 GLU 18 H -0.03 0.49 -0.06 -0.55 8.60 8.45 2otjG1 GLU 18 HA 0.01 0.05 0.43 -0.75 4.29 4.02 2otjG1 GLU 18 HB2 0.09 0.06 0.10 -0.04 2.09 2.30 2otjG1 GLU 18 HB3 0.05 -0.02 0.03 -0.04 1.99 2.02 2otjG1 GLU 18 HG2 0.03 -0.00 0.02 -0.04 2.34 2.35 2otjG1 GLU 18 HG3 0.03 0.12 0.02 -0.04 2.34 2.47 2otjG1 GLU 19 H -0.01 0.29 -0.47 -0.55 8.60 7.87 2otjG1 GLU 19 HA 0.06 0.06 0.61 -0.75 4.29 4.26 2otjG1 GLU 19 HB2 0.16 0.05 0.12 -0.04 2.09 2.38 2otjG1 GLU 19 HB3 -0.01 0.11 0.17 -0.04 1.99 2.21 2otjG1 GLU 19 HG2 0.09 0.00 -0.02 -0.04 2.34 2.37 2otjG1 GLU 19 HG3 0.04 -0.02 -0.21 -0.04 2.34 2.11 2otjG1 VAL 20 H -0.06 0.48 -0.05 -0.55 8.24 8.06 2otjG1 VAL 20 HA -0.02 0.06 0.37 -0.75 4.13 3.78 2otjG1 VAL 20 HB -0.05 0.11 0.17 -0.04 2.12 2.31 2otjG1 VAL 20 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 2otjG1 VAL 20 HG23 -0.08 0.07 0.10 -0.04 0.95 1.00 2otjG1 ASP 21 H -0.01 0.31 -0.48 -0.55 8.40 7.68 2otjG1 ASP 21 HA -0.01 0.06 0.44 -0.75 4.63 4.37 2otjG1 ASP 21 HB2 0.00 0.08 0.14 -0.04 2.71 2.90 2otjG1 ASP 21 HB3 0.00 -0.03 -0.01 -0.04 2.70 2.62 2otjG1 ALA 22 H 0.01 0.49 -0.03 -0.55 8.40 8.32 2otjG1 ALA 22 HA 0.01 -0.01 0.38 -0.75 4.34 3.96 2otjG1 ALA 22 HB3 0.03 0.02 0.17 -0.04 1.41 1.59 2otjG1 ILE 23 H 0.01 0.60 -0.34 -0.55 8.25 7.97 2otjG1 ILE 23 HA 0.01 0.01 0.49 -0.75 4.18 3.94 2otjG1 ILE 23 HB 0.00 0.13 0.06 -0.04 1.89 2.04 2otjG1 ILE 23 HG12 0.02 -0.07 0.03 -0.04 1.49 1.43 2otjG1 ILE 23 HG13 0.02 0.26 0.00 -0.04 1.21 1.45 2otjG1 ILE 23 HG23 0.01 -0.01 -0.55 -0.04 0.93 0.33 2otjG1 ILE 23 HD13 0.01 -0.01 -0.23 -0.04 0.88 0.60 2otjG1 VAL 24 H -0.00 0.50 -0.05 -0.55 8.24 8.13 2otjG1 VAL 24 HA -0.00 0.05 0.42 -0.75 4.13 3.84 2otjG1 VAL 24 HB -0.00 0.09 0.24 -0.04 2.12 2.41 2otjG1 VAL 24 HG13 -0.00 -0.02 -0.02 -0.04 0.97 0.89 2otjG1 VAL 24 HG23 -0.01 0.09 0.15 -0.04 0.95 1.14 2otjG1 GLU 25 H 0.00 0.50 -0.34 -0.55 8.60 8.21 2otjG1 GLU 25 HA 0.00 0.01 0.38 -0.75 4.29 3.93 2otjG1 GLU 25 HB2 0.01 0.08 0.06 -0.04 2.09 2.19 2otjG1 GLU 25 HB3 0.01 0.12 0.09 -0.04 1.99 2.16 2otjG1 GLU 25 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.26 2otjG1 GLU 25 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 2otjG1 MET 26 H 0.01 0.41 -0.11 -0.55 8.47 8.23 2otjG1 MET 26 HA 0.01 -0.00 0.60 -0.75 4.52 4.37 2otjG1 MET 26 HB2 0.01 0.11 0.23 -0.04 2.15 2.45 2otjG1 MET 26 HB3 0.01 -0.04 0.06 -0.04 2.03 2.02 2otjG1 MET 26 HG2 0.01 -0.05 0.04 -0.04 2.63 2.59 2otjG1 MET 26 HG3 0.01 0.09 0.08 -0.04 2.56 2.70 2otjG1 MET 26 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 2otjG1 ILE 27 H 0.00 0.44 -0.19 -0.55 8.25 7.96 2otjG1 ILE 27 HA 0.00 0.00 0.40 -0.75 4.18 3.83 2otjG1 ILE 27 HB 0.00 0.07 0.12 -0.04 1.89 2.04 2otjG1 ILE 27 HG12 0.00 -0.08 -0.03 -0.04 1.49 1.34 2otjG1 ILE 27 HG13 0.00 0.32 -0.06 -0.04 1.21 1.43 2otjG1 ILE 27 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.80 2otjG1 ILE 27 HD13 -0.00 -0.02 -0.25 -0.04 0.88 0.57 2otjG1 GLU 28 H 0.00 0.33 -0.31 -0.55 8.60 8.08 2otjG1 GLU 28 HA 0.00 0.04 0.49 -0.75 4.29 4.06 2otjG1 GLU 28 HB2 0.00 0.07 0.17 -0.04 2.09 2.30 2otjG1 GLU 28 HB3 0.00 -0.08 0.01 -0.04 1.99 1.88 2otjG1 GLU 28 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 2otjG1 GLU 28 HG3 -0.00 0.26 0.08 -0.04 2.34 2.64 2otjG1 SER 29 H 0.00 0.34 -0.11 -0.55 8.46 8.15 2otjG1 SER 29 HA 0.00 0.08 0.34 -0.75 4.49 4.16 2otjG1 SER 29 HB2 0.00 -0.06 0.07 -0.04 3.95 3.92 2otjG1 SER 29 HB3 0.00 -0.03 0.07 -0.04 3.93 3.92 2otjG1 ARG 63 HA 0.05 -0.00 0.24 -0.75 4.34 3.87 2otjG1 ARG 63 HB2 0.06 -0.06 0.02 -0.04 1.90 1.89 2otjG1 ARG 63 HB3 0.05 -0.11 -0.01 -0.04 1.80 1.69 2otjG1 ARG 63 HG2 0.08 0.04 0.05 -0.04 1.67 1.80 2otjG1 ARG 63 HG3 0.14 0.05 0.04 -0.04 1.67 1.86 2otjG1 ARG 63 HD2 0.14 -0.01 0.00 -0.04 3.22 3.31 2otjG1 ARG 63 HD3 0.09 -0.01 0.01 -0.04 3.22 3.27 2otjG1 ASN 64 H 0.02 0.18 0.12 -0.55 8.53 8.31 2otjG1 ASN 64 HA 0.01 0.11 0.37 -0.75 4.76 4.50 2otjG1 ASN 64 HB2 0.01 -0.02 0.13 -0.04 2.88 2.96 2otjG1 ASN 64 HB3 0.01 0.05 0.06 -0.04 2.79 2.87 2otjG1 ASN 64 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 2otjG1 ASN 64 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 2otjG1 THR 65 H 0.01 0.09 -0.17 -0.55 8.28 7.67 2otjG1 THR 65 HA -0.00 0.08 0.35 -0.75 4.39 4.07 2otjG1 THR 65 HB -0.01 0.06 -0.03 -0.04 4.32 4.30 2otjG1 THR 65 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 2otjG1 LEU 66 H 0.01 0.22 -0.35 -0.55 8.37 7.70 2otjG1 LEU 66 HA -0.03 0.07 0.53 -0.75 4.35 4.16 2otjG1 LEU 66 HB2 0.02 0.25 0.07 -0.04 1.64 1.94 2otjG1 LEU 66 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 2otjG1 LEU 66 HG -0.01 -0.09 -0.01 -0.04 1.64 1.49 2otjG1 LEU 66 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 2otjG1 LEU 66 HD23 -0.12 0.00 -0.04 -0.04 0.89 0.69 2otjG1 LEU 67 H 0.01 0.37 -0.17 -0.55 8.37 8.03 2otjG1 LEU 67 HA 0.00 0.08 0.45 -0.75 4.35 4.12 2otjG1 LEU 67 HB2 0.01 0.07 0.20 -0.04 1.64 1.87 2otjG1 LEU 67 HB3 0.01 -0.00 0.03 -0.04 1.64 1.63 2otjG1 LEU 67 HG 0.02 0.19 -0.09 -0.04 1.64 1.71 2otjG1 LEU 67 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.87 2otjG1 LEU 67 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 2otjG1 GLU 68 H -0.00 0.57 0.02 -0.55 8.60 8.64 2otjG1 GLU 68 HA -0.00 0.03 0.34 -0.75 4.29 3.90 2otjG1 GLU 68 HB2 -0.01 0.08 0.10 -0.04 2.09 2.22 2otjG1 GLU 68 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.94 2otjG1 GLU 68 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.31 2otjG1 GLU 68 HG3 0.00 0.15 0.10 -0.04 2.34 2.54 2otjG1 ARG 69 H -0.01 0.35 -0.36 -0.55 8.46 7.89 2otjG1 ARG 69 HA -0.02 0.01 0.38 -0.75 4.34 3.96 2otjG1 ARG 69 HB2 -0.03 0.16 0.18 -0.04 1.90 2.17 2otjG1 ARG 69 HB3 -0.03 0.11 0.12 -0.04 1.80 1.97 2otjG1 ARG 69 HG2 -0.05 -0.04 -0.01 -0.04 1.67 1.53 2otjG1 ARG 69 HG3 -0.03 0.01 -0.08 -0.04 1.67 1.53 2otjG1 ARG 69 HD2 -0.03 -0.00 0.03 -0.04 3.22 3.18 2otjG1 ARG 69 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 2otjG1 ALA 70 H -0.01 0.39 -0.28 -0.55 8.40 7.95 2otjG1 ALA 70 HA -0.01 0.01 0.39 -0.75 4.34 3.97 2otjG1 ALA 70 HB3 -0.01 0.03 0.05 -0.04 1.41 1.45 2otjG1 LEU 71 H -0.01 0.44 -0.15 -0.55 8.37 8.10 2otjG1 LEU 71 HA -0.00 0.04 0.42 -0.75 4.35 4.06 2otjG1 LEU 71 HB2 -0.00 0.07 0.15 -0.04 1.64 1.81 2otjG1 LEU 71 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.58 2otjG1 LEU 71 HG -0.00 0.28 -0.10 -0.04 1.64 1.77 2otjG1 LEU 71 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.80 2otjG1 LEU 71 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2otjG1 ASP 72 H -0.01 0.58 -0.12 -0.55 8.40 8.30 2otjG1 ASP 72 HA -0.01 -0.04 0.31 -0.75 4.63 4.14 2otjG1 ASP 72 HB2 -0.01 0.19 0.13 -0.04 2.71 2.99 2otjG1 ASP 72 HB3 -0.01 -0.08 0.02 -0.04 2.70 2.59 2otjG1 ASP 73 H -0.01 0.15 -0.94 -0.55 8.40 7.05 2otjG1 ASP 73 HA -0.01 0.08 0.56 -0.75 4.63 4.50 2otjG1 ASP 73 HB2 -0.01 0.13 0.12 -0.04 2.71 2.92 2otjG1 ASP 73 HB3 -0.01 -0.09 0.06 -0.04 2.70 2.61