============================================================================= 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 43.972 70.353 177.133 -99.200 -91.000 TRP6 4 1.020 43.559 72.083 178.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cxcG1 ILE 12 HA -0.06 -0.01 0.10 -0.75 4.18 3.45 3cxcG1 ILE 12 HB -0.01 -0.04 -0.01 -0.04 1.89 1.78 3cxcG1 ILE 12 HG12 -0.02 0.02 0.02 -0.04 1.49 1.47 3cxcG1 ILE 12 HG13 -0.01 -0.00 0.02 -0.04 1.21 1.17 3cxcG1 ILE 12 HG23 -0.03 -0.01 0.04 -0.04 0.93 0.89 3cxcG1 ILE 12 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.83 3cxcG1 PRO 13 HA 0.04 -0.01 0.44 -0.51 4.44 4.39 3cxcG1 PRO 13 HB2 -0.42 -0.10 0.06 -0.04 2.28 1.78 3cxcG1 PRO 13 HB3 0.20 -0.01 0.11 -0.04 2.02 2.28 3cxcG1 PRO 13 HG2 0.03 0.02 0.08 -0.04 2.03 2.11 3cxcG1 PRO 13 HG3 0.07 0.05 0.10 -0.04 2.03 2.21 3cxcG1 PRO 13 HD2 -0.13 0.01 0.12 -0.04 3.68 3.65 3cxcG1 PRO 13 HD3 -0.03 0.38 0.17 -0.04 3.65 4.13 3cxcG1 GLU 14 H 0.06 0.14 0.25 -0.55 8.60 8.50 3cxcG1 GLU 14 HA -0.06 0.20 0.62 -0.75 4.29 4.29 3cxcG1 GLU 14 HB2 0.09 -0.03 0.18 -0.04 2.09 2.28 3cxcG1 GLU 14 HB3 0.04 0.00 0.05 -0.04 1.99 2.04 3cxcG1 GLU 14 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 3cxcG1 GLU 14 HG3 0.02 0.07 0.11 -0.04 2.34 2.50 3cxcG1 TRP 15 H 0.29 0.15 0.04 -0.55 7.97 7.91 3cxcG1 TRP 15 HA 0.00 0.08 0.42 -0.75 4.62 4.37 3cxcG1 TRP 15 HB2 0.00 0.05 0.10 -0.04 3.23 3.34 3cxcG1 TRP 15 HB3 0.00 0.02 0.12 -0.04 3.23 3.34 3cxcG1 TRP 15 HD1 0.00 -0.05 0.06 -0.04 7.22 7.19 3cxcG1 TRP 15 HE1 0.00 0.04 -0.00 -0.04 10.20 10.20 3cxcG1 TRP 15 HE3 0.00 -0.02 -0.12 -0.04 7.59 7.41 3cxcG1 TRP 15 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.40 3cxcG1 TRP 15 HZ3 0.00 0.03 -0.04 -0.04 7.13 7.09 3cxcG1 TRP 15 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 3cxcG1 LYS 16 H -0.86 0.12 -0.78 -0.55 8.42 6.35 3cxcG1 LYS 16 HA -0.88 0.09 0.56 -0.75 4.32 3.33 3cxcG1 LYS 16 HB2 -0.59 0.29 -0.01 -0.04 1.87 1.51 3cxcG1 LYS 16 HB3 -0.51 0.02 -0.03 -0.04 1.79 1.23 3cxcG1 LYS 16 HG2 -1.81 -0.01 -0.04 -0.04 1.46 -0.43 3cxcG1 LYS 16 HG3 -1.98 -0.10 -0.07 -0.04 1.46 -0.73 3cxcG1 LYS 16 HD2 -0.32 0.07 0.01 -0.04 1.69 1.41 3cxcG1 LYS 16 HD3 -0.34 0.01 -0.02 -0.04 1.68 1.28 3cxcG1 LYS 16 HE2 -0.09 -0.03 -0.02 -0.04 2.99 2.82 3cxcG1 LYS 16 HE3 0.12 -0.02 -0.00 -0.04 2.99 3.05 3cxcG1 GLN 17 H -0.23 0.25 -0.10 -0.55 8.47 7.84 3cxcG1 GLN 17 HA -0.12 0.10 0.49 -0.75 4.36 4.07 3cxcG1 GLN 17 HB2 -0.07 0.04 0.20 -0.04 2.15 2.28 3cxcG1 GLN 17 HB3 -0.06 -0.01 0.01 -0.04 2.02 1.92 3cxcG1 GLN 17 HG2 -0.09 -0.01 -0.01 -0.04 2.40 2.25 3cxcG1 GLN 17 HG3 -0.13 0.17 0.00 -0.04 2.39 2.39 3cxcG1 GLN 17 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 3cxcG1 GLN 17 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.58 3cxcG1 GLU 18 H -0.05 0.61 0.02 -0.55 8.60 8.64 3cxcG1 GLU 18 HA -0.01 0.06 0.40 -0.75 4.29 3.99 3cxcG1 GLU 18 HB2 0.06 0.01 0.12 -0.04 2.09 2.24 3cxcG1 GLU 18 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.96 3cxcG1 GLU 18 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 3cxcG1 GLU 18 HG3 0.02 0.07 0.01 -0.04 2.34 2.41 3cxcG1 GLU 19 H -0.02 0.40 -0.30 -0.55 8.60 8.13 3cxcG1 GLU 19 HA 0.04 -0.01 0.41 -0.75 4.29 3.97 3cxcG1 GLU 19 HB2 0.10 0.10 0.18 -0.04 2.09 2.42 3cxcG1 GLU 19 HB3 -0.08 0.08 0.15 -0.04 1.99 2.11 3cxcG1 GLU 19 HG2 0.05 0.02 -0.00 -0.04 2.34 2.37 3cxcG1 GLU 19 HG3 0.02 -0.03 -0.18 -0.04 2.34 2.10 3cxcG1 VAL 20 H -0.08 0.48 -0.24 -0.55 8.24 7.85 3cxcG1 VAL 20 HA -0.04 0.01 0.30 -0.75 4.13 3.64 3cxcG1 VAL 20 HB -0.06 0.18 0.11 -0.04 2.12 2.31 3cxcG1 VAL 20 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.79 3cxcG1 VAL 20 HG23 -0.10 0.14 0.13 -0.04 0.95 1.08 3cxcG1 ASP 21 H -0.02 0.29 -0.78 -0.55 8.40 7.34 3cxcG1 ASP 21 HA -0.01 0.05 0.52 -0.75 4.63 4.44 3cxcG1 ASP 21 HB2 -0.00 0.20 0.27 -0.04 2.71 3.13 3cxcG1 ASP 21 HB3 -0.00 -0.08 0.01 -0.04 2.70 2.59 3cxcG1 ALA 22 H 0.01 0.60 0.23 -0.55 8.40 8.68 3cxcG1 ALA 22 HA 0.01 -0.03 0.42 -0.75 4.34 3.99 3cxcG1 ALA 22 HB3 0.02 -0.00 0.13 -0.04 1.41 1.52 3cxcG1 ILE 23 H 0.00 0.80 -0.25 -0.55 8.25 8.25 3cxcG1 ILE 23 HA 0.01 -0.03 0.36 -0.75 4.18 3.76 3cxcG1 ILE 23 HB -0.01 0.15 -0.01 -0.04 1.89 1.98 3cxcG1 ILE 23 HG12 0.01 -0.06 -0.02 -0.04 1.49 1.38 3cxcG1 ILE 23 HG13 0.01 0.15 -0.10 -0.04 1.21 1.23 3cxcG1 ILE 23 HG23 0.00 -0.01 -0.46 -0.04 0.93 0.42 3cxcG1 ILE 23 HD13 0.00 -0.01 -0.26 -0.04 0.88 0.57 3cxcG1 VAL 24 H -0.01 0.47 -0.13 -0.55 8.24 8.02 3cxcG1 VAL 24 HA -0.00 0.01 0.38 -0.75 4.13 3.77 3cxcG1 VAL 24 HB -0.01 0.09 0.22 -0.04 2.12 2.38 3cxcG1 VAL 24 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.87 3cxcG1 VAL 24 HG23 -0.01 0.07 0.15 -0.04 0.95 1.11 3cxcG1 GLU 25 H 0.00 0.46 -0.40 -0.55 8.60 8.12 3cxcG1 GLU 25 HA 0.00 0.05 0.50 -0.75 4.29 4.09 3cxcG1 GLU 25 HB2 0.00 0.11 0.20 -0.04 2.09 2.36 3cxcG1 GLU 25 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 3cxcG1 GLU 25 HG2 0.00 -0.03 0.02 -0.04 2.34 2.30 3cxcG1 GLU 25 HG3 0.00 0.01 -0.03 -0.04 2.34 2.29 3cxcG1 MET 26 H 0.00 0.55 0.13 -0.55 8.47 8.61 3cxcG1 MET 26 HA 0.00 -0.03 0.47 -0.75 4.52 4.21 3cxcG1 MET 26 HB2 0.01 0.10 0.22 -0.04 2.15 2.44 3cxcG1 MET 26 HB3 0.01 -0.03 0.08 -0.04 2.03 2.04 3cxcG1 MET 26 HG2 0.01 -0.05 0.07 -0.04 2.63 2.62 3cxcG1 MET 26 HG3 0.01 0.11 0.14 -0.04 2.56 2.78 3cxcG1 MET 26 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 3cxcG1 ILE 27 H 0.00 0.54 -0.27 -0.55 8.25 7.97 3cxcG1 ILE 27 HA 0.00 -0.03 0.36 -0.75 4.18 3.76 3cxcG1 ILE 27 HB -0.00 0.08 0.05 -0.04 1.89 1.98 3cxcG1 ILE 27 HG12 0.00 -0.09 0.00 -0.04 1.49 1.36 3cxcG1 ILE 27 HG13 0.00 0.33 -0.03 -0.04 1.21 1.47 3cxcG1 ILE 27 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.79 3cxcG1 ILE 27 HD13 -0.00 -0.03 -0.23 -0.04 0.88 0.57 3cxcG1 GLU 28 H 0.00 0.23 -0.63 -0.55 8.60 7.65 3cxcG1 GLU 28 HA -0.00 0.05 0.59 -0.75 4.29 4.18 3cxcG1 GLU 28 HB2 -0.00 0.15 0.32 -0.04 2.09 2.51 3cxcG1 GLU 28 HB3 0.00 -0.11 -0.00 -0.04 1.99 1.83 3cxcG1 GLU 28 HG2 -0.00 -0.06 0.08 -0.04 2.34 2.32 3cxcG1 GLU 28 HG3 -0.00 0.03 0.04 -0.04 2.34 2.37 3cxcG1 SER 29 H 0.00 0.33 -0.08 -0.55 8.46 8.16 3cxcG1 SER 29 HA 0.00 0.14 0.62 -0.75 4.49 4.50 3cxcG1 SER 29 HB2 0.00 -0.06 0.07 -0.04 3.95 3.92 3cxcG1 SER 29 HB3 0.00 -0.03 0.00 -0.04 3.93 3.86 3cxcG1 ARG 63 HA 0.05 -0.01 0.25 -0.75 4.34 3.88 3cxcG1 ARG 63 HB2 0.05 -0.01 0.06 -0.04 1.90 1.96 3cxcG1 ARG 63 HB3 0.04 -0.11 -0.00 -0.04 1.80 1.69 3cxcG1 ARG 63 HG2 0.09 0.03 0.06 -0.04 1.67 1.81 3cxcG1 ARG 63 HG3 0.17 0.05 0.04 -0.04 1.67 1.88 3cxcG1 ARG 63 HD2 0.13 -0.00 0.00 -0.04 3.22 3.31 3cxcG1 ARG 63 HD3 0.10 0.00 0.01 -0.04 3.22 3.30 3cxcG1 ASN 64 H 0.02 0.20 0.12 -0.55 8.53 8.33 3cxcG1 ASN 64 HA 0.01 0.09 0.41 -0.75 4.76 4.52 3cxcG1 ASN 64 HB2 0.01 -0.01 0.11 -0.04 2.88 2.96 3cxcG1 ASN 64 HB3 0.01 0.05 0.07 -0.04 2.79 2.88 3cxcG1 ASN 64 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 3cxcG1 ASN 64 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 3cxcG1 THR 65 H 0.01 0.09 -0.28 -0.55 8.28 7.55 3cxcG1 THR 65 HA -0.01 0.11 0.41 -0.75 4.39 4.14 3cxcG1 THR 65 HB -0.02 0.07 -0.02 -0.04 4.32 4.30 3cxcG1 THR 65 HG23 -0.00 0.01 0.01 -0.04 1.22 1.20 3cxcG1 LEU 66 H -0.00 0.34 -0.34 -0.55 8.37 7.82 3cxcG1 LEU 66 HA -0.05 0.10 0.58 -0.75 4.35 4.23 3cxcG1 LEU 66 HB2 -0.00 0.25 0.10 -0.04 1.64 1.94 3cxcG1 LEU 66 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.53 3cxcG1 LEU 66 HG -0.03 -0.11 0.00 -0.04 1.64 1.46 3cxcG1 LEU 66 HD13 -0.08 0.01 0.03 -0.04 0.93 0.85 3cxcG1 LEU 66 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.65 3cxcG1 LEU 67 H -0.00 0.39 -0.09 -0.55 8.37 8.12 3cxcG1 LEU 67 HA -0.00 0.08 0.47 -0.75 4.35 4.14 3cxcG1 LEU 67 HB2 0.00 0.03 0.18 -0.04 1.64 1.80 3cxcG1 LEU 67 HB3 0.00 0.01 0.03 -0.04 1.64 1.65 3cxcG1 LEU 67 HG 0.01 0.17 -0.12 -0.04 1.64 1.65 3cxcG1 LEU 67 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 3cxcG1 LEU 67 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 3cxcG1 GLU 68 H -0.00 0.62 0.05 -0.55 8.60 8.72 3cxcG1 GLU 68 HA -0.01 0.01 0.31 -0.75 4.29 3.85 3cxcG1 GLU 68 HB2 -0.01 0.07 0.06 -0.04 2.09 2.16 3cxcG1 GLU 68 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.95 3cxcG1 GLU 68 HG2 -0.00 -0.04 0.06 -0.04 2.34 2.31 3cxcG1 GLU 68 HG3 -0.00 0.39 0.18 -0.04 2.34 2.86 3cxcG1 ARG 69 H -0.02 0.11 -0.91 -0.55 8.46 7.09 3cxcG1 ARG 69 HA -0.02 0.01 0.35 -0.75 4.34 3.92 3cxcG1 ARG 69 HB2 -0.04 0.22 0.22 -0.04 1.90 2.25 3cxcG1 ARG 69 HB3 -0.04 0.16 0.18 -0.04 1.80 2.06 3cxcG1 ARG 69 HG2 -0.06 -0.06 0.00 -0.04 1.67 1.52 3cxcG1 ARG 69 HG3 -0.04 0.02 -0.15 -0.04 1.67 1.46 3cxcG1 ARG 69 HD2 -0.03 0.01 0.00 -0.04 3.22 3.16 3cxcG1 ARG 69 HD3 -0.04 0.00 0.00 -0.04 3.22 3.15 3cxcG1 ALA 70 H -0.02 0.52 0.02 -0.55 8.40 8.38 3cxcG1 ALA 70 HA -0.02 0.01 0.35 -0.75 4.34 3.93 3cxcG1 ALA 70 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 3cxcG1 LEU 71 H -0.01 0.76 -0.23 -0.55 8.37 8.35 3cxcG1 LEU 71 HA -0.01 -0.00 0.33 -0.75 4.35 3.92 3cxcG1 LEU 71 HB2 -0.01 0.13 0.11 -0.04 1.64 1.84 3cxcG1 LEU 71 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.54 3cxcG1 LEU 71 HG -0.00 0.22 -0.26 -0.04 1.64 1.55 3cxcG1 LEU 71 HD13 -0.00 -0.04 -0.07 -0.04 0.93 0.78 3cxcG1 LEU 71 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.79 3cxcG1 ASP 72 H -0.01 0.54 -0.15 -0.55 8.40 8.23 3cxcG1 ASP 72 HA -0.01 -0.07 0.29 -0.75 4.63 4.10 3cxcG1 ASP 72 HB2 -0.01 0.20 0.16 -0.04 2.71 3.02 3cxcG1 ASP 72 HB3 -0.01 -0.10 0.17 -0.04 2.70 2.71 3cxcG1 ASP 73 H -0.01 0.41 -1.44 -0.55 8.40 6.82 3cxcG1 ASP 73 HA -0.01 0.13 0.87 -0.75 4.63 4.87 3cxcG1 ASP 73 HB2 -0.01 0.23 0.14 -0.04 2.71 3.03 3cxcG1 ASP 73 HB3 -0.01 -0.13 0.07 -0.04 2.70 2.59