============================================================================= 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 44.258 69.520 176.634 -99.200 -91.000 TRP6 4 1.020 43.905 71.297 178.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g71G1 ILE 12 HA -0.08 -0.03 0.19 -0.75 4.18 3.51 3g71G1 ILE 12 HB -0.04 -0.03 0.09 -0.04 1.89 1.86 3g71G1 ILE 12 HG12 -0.04 0.00 0.02 -0.04 1.49 1.43 3g71G1 ILE 12 HG13 -0.03 -0.01 0.03 -0.04 1.21 1.16 3g71G1 ILE 12 HG23 -0.08 0.01 -0.08 -0.04 0.93 0.74 3g71G1 ILE 12 HD13 -0.03 0.00 0.00 -0.04 0.88 0.82 3g71G1 PRO 13 HA -0.00 0.09 0.54 -0.51 4.44 4.56 3g71G1 PRO 13 HB2 -0.57 -0.14 0.09 -0.04 2.28 1.62 3g71G1 PRO 13 HB3 0.07 0.02 0.13 -0.04 2.02 2.19 3g71G1 PRO 13 HG2 -0.06 0.04 0.08 -0.04 2.03 2.05 3g71G1 PRO 13 HG3 0.02 0.10 0.06 -0.04 2.03 2.17 3g71G1 PRO 13 HD2 -0.20 0.03 0.17 -0.04 3.68 3.64 3g71G1 PRO 13 HD3 -0.07 0.25 0.15 -0.04 3.65 3.93 3g71G1 GLU 14 H 0.06 0.19 0.22 -0.55 8.60 8.51 3g71G1 GLU 14 HA -0.03 0.17 0.52 -0.75 4.29 4.20 3g71G1 GLU 14 HB2 0.09 -0.01 0.15 -0.04 2.09 2.28 3g71G1 GLU 14 HB3 0.05 0.02 0.08 -0.04 1.99 2.10 3g71G1 GLU 14 HG2 0.01 0.06 0.06 -0.04 2.34 2.42 3g71G1 GLU 14 HG3 0.03 0.04 0.10 -0.04 2.34 2.47 3g71G1 TRP 15 H 0.19 0.11 -0.11 -0.55 7.97 7.62 3g71G1 TRP 15 HA 0.00 0.15 0.52 -0.75 4.62 4.54 3g71G1 TRP 15 HB2 0.00 0.06 0.06 -0.04 3.23 3.31 3g71G1 TRP 15 HB3 0.00 0.03 0.07 -0.04 3.23 3.29 3g71G1 TRP 15 HD1 0.00 -0.04 0.05 -0.04 7.22 7.18 3g71G1 TRP 15 HE1 0.00 0.04 0.01 -0.04 10.20 10.21 3g71G1 TRP 15 HE3 0.00 -0.01 -0.16 -0.04 7.59 7.38 3g71G1 TRP 15 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 3g71G1 TRP 15 HZ3 0.00 0.04 -0.04 -0.04 7.13 7.09 3g71G1 TRP 15 HH2 0.00 0.02 -0.01 -0.04 7.19 7.15 3g71G1 LYS 16 H -0.72 0.18 -0.33 -0.55 8.42 7.00 3g71G1 LYS 16 HA -0.59 0.11 0.58 -0.75 4.32 3.67 3g71G1 LYS 16 HB2 -0.55 0.20 0.06 -0.04 1.87 1.55 3g71G1 LYS 16 HB3 -0.43 0.03 -0.00 -0.04 1.79 1.35 3g71G1 LYS 16 HG2 -1.30 0.01 0.01 -0.04 1.46 0.14 3g71G1 LYS 16 HG3 -2.03 -0.08 -0.01 -0.04 1.46 -0.70 3g71G1 LYS 16 HD2 -0.41 0.05 0.04 -0.04 1.69 1.33 3g71G1 LYS 16 HD3 -0.36 0.01 0.00 -0.04 1.68 1.29 3g71G1 LYS 16 HE2 -0.32 -0.01 0.00 -0.04 2.99 2.61 3g71G1 LYS 16 HE3 -0.27 -0.02 0.01 -0.04 2.99 2.67 3g71G1 GLN 17 H -0.17 0.24 -0.25 -0.55 8.47 7.74 3g71G1 GLN 17 HA -0.09 0.10 0.49 -0.75 4.36 4.10 3g71G1 GLN 17 HB2 -0.05 0.11 0.12 -0.04 2.15 2.29 3g71G1 GLN 17 HB3 -0.04 0.01 0.02 -0.04 2.02 1.96 3g71G1 GLN 17 HG2 -0.07 -0.01 -0.02 -0.04 2.40 2.25 3g71G1 GLN 17 HG3 -0.11 0.11 -0.04 -0.04 2.39 2.31 3g71G1 GLN 17 HE21 -0.03 -0.01 -0.07 -0.04 6.97 6.82 3g71G1 GLN 17 HE22 -0.06 0.09 -0.35 -0.04 7.69 7.33 3g71G1 GLU 18 H -0.01 0.27 -0.21 -0.55 8.60 8.10 3g71G1 GLU 18 HA 0.01 0.09 0.41 -0.75 4.29 4.05 3g71G1 GLU 18 HB2 0.09 0.02 0.14 -0.04 2.09 2.30 3g71G1 GLU 18 HB3 0.06 0.01 -0.02 -0.04 1.99 2.00 3g71G1 GLU 18 HG2 0.03 -0.00 0.03 -0.04 2.34 2.35 3g71G1 GLU 18 HG3 0.04 0.10 0.07 -0.04 2.34 2.51 3g71G1 GLU 19 H 0.00 0.21 -0.43 -0.55 8.60 7.84 3g71G1 GLU 19 HA 0.05 0.09 0.52 -0.75 4.29 4.20 3g71G1 GLU 19 HB2 0.16 0.08 0.13 -0.04 2.09 2.42 3g71G1 GLU 19 HB3 -0.02 0.04 0.16 -0.04 1.99 2.13 3g71G1 GLU 19 HG2 0.11 -0.01 0.00 -0.04 2.34 2.40 3g71G1 GLU 19 HG3 0.03 -0.00 -0.15 -0.04 2.34 2.19 3g71G1 VAL 20 H -0.04 0.37 -0.21 -0.55 8.24 7.81 3g71G1 VAL 20 HA -0.02 0.10 0.43 -0.75 4.13 3.88 3g71G1 VAL 20 HB -0.05 0.10 0.16 -0.04 2.12 2.29 3g71G1 VAL 20 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 3g71G1 VAL 20 HG23 -0.07 0.08 0.09 -0.04 0.95 1.01 3g71G1 ASP 21 H -0.01 0.36 -0.32 -0.55 8.40 7.88 3g71G1 ASP 21 HA -0.00 0.04 0.34 -0.75 4.63 4.26 3g71G1 ASP 21 HB2 0.00 0.09 0.07 -0.04 2.71 2.82 3g71G1 ASP 21 HB3 0.00 -0.02 0.09 -0.04 2.70 2.72 3g71G1 ALA 22 H 0.01 0.24 -0.69 -0.55 8.40 7.41 3g71G1 ALA 22 HA 0.01 0.11 0.73 -0.75 4.34 4.44 3g71G1 ALA 22 HB3 0.03 0.05 0.11 -0.04 1.41 1.56 3g71G1 ILE 23 H 0.01 0.34 -0.08 -0.55 8.25 7.97 3g71G1 ILE 23 HA 0.01 0.09 0.61 -0.75 4.18 4.13 3g71G1 ILE 23 HB -0.00 0.09 0.14 -0.04 1.89 2.08 3g71G1 ILE 23 HG12 0.02 -0.04 0.04 -0.04 1.49 1.47 3g71G1 ILE 23 HG13 0.02 0.19 0.06 -0.04 1.21 1.44 3g71G1 ILE 23 HG23 0.00 -0.01 -0.56 -0.04 0.93 0.32 3g71G1 ILE 23 HD13 0.01 -0.03 -0.15 -0.04 0.88 0.67 3g71G1 VAL 24 H -0.00 0.55 0.08 -0.55 8.24 8.32 3g71G1 VAL 24 HA -0.00 0.12 0.38 -0.75 4.13 3.87 3g71G1 VAL 24 HB -0.00 0.00 0.07 -0.04 2.12 2.14 3g71G1 VAL 24 HG13 -0.00 -0.00 0.03 -0.04 0.97 0.95 3g71G1 VAL 24 HG23 -0.01 0.12 0.09 -0.04 0.95 1.10 3g71G1 GLU 25 H 0.00 0.11 -0.78 -0.55 8.60 7.39 3g71G1 GLU 25 HA 0.00 0.05 0.41 -0.75 4.29 4.01 3g71G1 GLU 25 HB2 0.01 0.26 0.12 -0.04 2.09 2.44 3g71G1 GLU 25 HB3 0.01 0.14 0.01 -0.04 1.99 2.11 3g71G1 GLU 25 HG2 0.01 -0.05 0.03 -0.04 2.34 2.28 3g71G1 GLU 25 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 3g71G1 MET 26 H 0.01 0.31 -0.37 -0.55 8.47 7.87 3g71G1 MET 26 HA 0.00 0.06 0.79 -0.75 4.52 4.62 3g71G1 MET 26 HB2 0.01 0.09 0.20 -0.04 2.15 2.42 3g71G1 MET 26 HB3 0.01 -0.03 0.23 -0.04 2.03 2.20 3g71G1 MET 26 HG2 0.01 -0.03 0.01 -0.04 2.63 2.57 3g71G1 MET 26 HG3 0.01 0.05 -0.03 -0.04 2.56 2.55 3g71G1 MET 26 HE3 0.01 0.01 0.01 -0.04 2.10 2.10 3g71G1 ILE 27 H 0.00 0.08 -0.47 -0.55 8.25 7.31 3g71G1 ILE 27 HA 0.00 0.14 0.78 -0.75 4.18 4.35 3g71G1 ILE 27 HB 0.00 0.05 0.09 -0.04 1.89 1.99 3g71G1 ILE 27 HG12 0.00 -0.05 -0.03 -0.04 1.49 1.37 3g71G1 ILE 27 HG13 0.00 0.16 -0.20 -0.04 1.21 1.13 3g71G1 ILE 27 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.80 3g71G1 ILE 27 HD13 -0.00 -0.04 -0.24 -0.04 0.88 0.57 3g71G1 GLU 28 H 0.00 0.13 -0.01 -0.55 8.60 8.18 3g71G1 GLU 28 HA 0.00 0.09 0.48 -0.75 4.29 4.10 3g71G1 GLU 28 HB2 0.00 0.03 0.13 -0.04 2.09 2.21 3g71G1 GLU 28 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 3g71G1 GLU 28 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 3g71G1 GLU 28 HG3 -0.00 0.11 0.13 -0.04 2.34 2.53 3g71G1 SER 29 H 0.00 0.11 -0.22 -0.55 8.46 7.81 3g71G1 SER 29 HA 0.00 0.18 0.57 -0.75 4.49 4.49 3g71G1 SER 29 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 3g71G1 SER 29 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 3g71G1 ARG 63 HA 0.04 0.02 0.25 -0.75 4.34 3.89 3g71G1 ARG 63 HB2 0.03 -0.13 0.02 -0.04 1.90 1.77 3g71G1 ARG 63 HB3 0.03 -0.08 0.04 -0.04 1.80 1.75 3g71G1 ARG 63 HG2 0.08 0.05 0.06 -0.04 1.67 1.81 3g71G1 ARG 63 HG3 0.11 0.05 0.05 -0.04 1.67 1.85 3g71G1 ARG 63 HD2 0.04 -0.05 0.01 -0.04 3.22 3.19 3g71G1 ARG 63 HD3 0.07 0.02 0.02 -0.04 3.22 3.28 3g71G1 ASN 64 H 0.02 0.19 0.13 -0.55 8.53 8.32 3g71G1 ASN 64 HA 0.01 0.13 0.36 -0.75 4.76 4.50 3g71G1 ASN 64 HB2 0.01 0.00 0.09 -0.04 2.88 2.94 3g71G1 ASN 64 HB3 0.01 0.05 0.11 -0.04 2.79 2.91 3g71G1 ASN 64 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 3g71G1 ASN 64 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 3g71G1 THR 65 H 0.00 0.07 -0.30 -0.55 8.28 7.50 3g71G1 THR 65 HA -0.01 0.15 0.59 -0.75 4.39 4.37 3g71G1 THR 65 HB -0.02 0.06 -0.02 -0.04 4.32 4.30 3g71G1 THR 65 HG23 -0.00 0.01 0.00 -0.04 1.22 1.19 3g71G1 LEU 66 H -0.01 0.20 -0.18 -0.55 8.37 7.84 3g71G1 LEU 66 HA -0.04 0.08 0.49 -0.75 4.35 4.12 3g71G1 LEU 66 HB2 0.00 0.26 0.08 -0.04 1.64 1.93 3g71G1 LEU 66 HB3 -0.03 0.00 0.03 -0.04 1.64 1.60 3g71G1 LEU 66 HG -0.05 -0.12 0.00 -0.04 1.64 1.44 3g71G1 LEU 66 HD13 -0.02 0.03 0.02 -0.04 0.93 0.91 3g71G1 LEU 66 HD23 -0.15 0.01 0.01 -0.04 0.89 0.71 3g71G1 LEU 67 H -0.00 0.16 -0.37 -0.55 8.37 7.62 3g71G1 LEU 67 HA -0.00 0.14 0.54 -0.75 4.35 4.28 3g71G1 LEU 67 HB2 0.00 0.03 0.11 -0.04 1.64 1.74 3g71G1 LEU 67 HB3 0.00 0.02 0.00 -0.04 1.64 1.63 3g71G1 LEU 67 HG 0.01 0.23 -0.04 -0.04 1.64 1.80 3g71G1 LEU 67 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 3g71G1 LEU 67 HD23 0.01 0.00 0.02 -0.04 0.89 0.89 3g71G1 GLU 68 H -0.01 0.32 -0.13 -0.55 8.60 8.23 3g71G1 GLU 68 HA -0.01 0.06 0.33 -0.75 4.29 3.92 3g71G1 GLU 68 HB2 -0.01 0.06 0.22 -0.04 2.09 2.31 3g71G1 GLU 68 HB3 -0.01 0.00 -0.02 -0.04 1.99 1.92 3g71G1 GLU 68 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 3g71G1 GLU 68 HG3 -0.00 0.10 0.13 -0.04 2.34 2.53 3g71G1 ARG 69 H -0.02 0.32 -0.33 -0.55 8.46 7.89 3g71G1 ARG 69 HA -0.02 0.06 0.39 -0.75 4.34 4.02 3g71G1 ARG 69 HB2 -0.03 0.17 0.15 -0.04 1.90 2.15 3g71G1 ARG 69 HB3 -0.03 0.06 0.03 -0.04 1.80 1.81 3g71G1 ARG 69 HG2 -0.05 -0.02 -0.03 -0.04 1.67 1.53 3g71G1 ARG 69 HG3 -0.03 0.00 -0.00 -0.04 1.67 1.59 3g71G1 ARG 69 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.16 3g71G1 ARG 69 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 3g71G1 ALA 70 H -0.02 0.23 -0.49 -0.55 8.40 7.58 3g71G1 ALA 70 HA -0.01 0.03 0.40 -0.75 4.34 4.00 3g71G1 ALA 70 HB3 -0.01 0.03 0.05 -0.04 1.41 1.45 3g71G1 LEU 71 H -0.01 0.26 -0.33 -0.55 8.37 7.74 3g71G1 LEU 71 HA -0.00 0.11 0.60 -0.75 4.35 4.31 3g71G1 LEU 71 HB2 -0.01 0.04 0.11 -0.04 1.64 1.75 3g71G1 LEU 71 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.58 3g71G1 LEU 71 HG -0.00 0.15 -0.07 -0.04 1.64 1.67 3g71G1 LEU 71 HD13 -0.00 -0.04 -0.09 -0.04 0.93 0.76 3g71G1 LEU 71 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 3g71G1 ASP 72 H -0.01 0.38 -0.15 -0.55 8.40 8.08 3g71G1 ASP 72 HA -0.01 0.01 0.31 -0.75 4.63 4.20 3g71G1 ASP 72 HB2 -0.01 0.10 0.14 -0.04 2.71 2.89 3g71G1 ASP 72 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 3g71G1 ASP 73 H -0.01 0.06 -0.98 -0.55 8.40 6.92 3g71G1 ASP 73 HA -0.01 0.11 0.47 -0.75 4.63 4.44 3g71G1 ASP 73 HB2 -0.01 0.14 0.01 -0.04 2.71 2.81 3g71G1 ASP 73 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.61