============================================================================= 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. HIS 7 0.900 7.972 38.669 40.172 -99.200 -91.000 HIS 9 0.900 17.810 37.667 39.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i7lB1 SER 68 HA 0.00 -0.06 0.23 -0.75 4.49 3.91 3i7lB1 SER 68 HB2 0.00 -0.15 0.05 -0.04 3.95 3.81 3i7lB1 SER 68 HB3 -0.00 0.08 0.07 -0.04 3.93 4.04 3i7lB1 ILE 69 H 0.01 0.18 0.11 -0.55 8.25 7.99 3i7lB1 ILE 69 HA 0.02 0.12 0.63 -0.75 4.18 4.19 3i7lB1 ILE 69 HB 0.02 0.06 0.13 -0.04 1.89 2.06 3i7lB1 ILE 69 HG12 0.03 0.04 -0.00 -0.04 1.49 1.52 3i7lB1 ILE 69 HG13 0.04 -0.02 -0.11 -0.04 1.21 1.08 3i7lB1 ILE 69 HG23 0.02 0.01 0.02 -0.04 0.93 0.94 3i7lB1 ILE 69 HD13 0.04 0.00 0.04 -0.04 0.88 0.92 3i7lB1 VAL 70 H 0.01 0.12 -0.04 -0.55 8.24 7.78 3i7lB1 VAL 70 HA 0.03 0.06 0.37 -0.75 4.13 3.84 3i7lB1 VAL 70 HB 0.00 -0.03 0.01 -0.04 2.12 2.07 3i7lB1 VAL 70 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 3i7lB1 VAL 70 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 3i7lB1 ARG 71 H 0.01 0.12 -0.56 -0.55 8.46 7.48 3i7lB1 ARG 71 HA 0.03 0.05 0.36 -0.75 4.34 4.02 3i7lB1 ARG 71 HB2 -0.00 0.15 0.17 -0.04 1.90 2.18 3i7lB1 ARG 71 HB3 0.00 0.01 -0.02 -0.04 1.80 1.75 3i7lB1 ARG 71 HG2 -0.00 -0.11 -0.01 -0.04 1.67 1.51 3i7lB1 ARG 71 HG3 -0.00 0.06 0.04 -0.04 1.67 1.73 3i7lB1 ARG 71 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.17 3i7lB1 ARG 71 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3i7lB1 THR 72 H -0.01 0.31 0.06 -0.55 8.28 8.10 3i7lB1 THR 72 HA -0.09 -0.04 0.35 -0.75 4.39 3.86 3i7lB1 THR 72 HB 0.01 0.04 0.11 -0.04 4.32 4.44 3i7lB1 THR 72 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.11 3i7lB1 LEU 73 H 0.03 0.79 -0.49 -0.55 8.37 8.14 3i7lB1 LEU 73 HA 0.16 0.00 0.45 -0.75 4.35 4.21 3i7lB1 LEU 73 HB2 0.06 0.11 0.09 -0.04 1.64 1.86 3i7lB1 LEU 73 HB3 0.08 -0.04 0.02 -0.04 1.64 1.66 3i7lB1 LEU 73 HG 0.06 0.00 -0.11 -0.04 1.64 1.55 3i7lB1 LEU 73 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.80 3i7lB1 LEU 73 HD23 0.10 -0.00 -0.02 -0.04 0.89 0.93 3i7lB1 HIS 74 H 0.14 0.56 0.18 -0.55 8.41 8.74 3i7lB1 HIS 74 HA 0.02 -0.06 0.32 -0.75 4.63 4.16 3i7lB1 HIS 74 HB2 0.00 0.00 0.20 -0.04 3.26 3.43 3i7lB1 HIS 74 HB3 -0.01 0.08 0.15 -0.04 3.20 3.38 3i7lB1 HIS 74 HD2 -0.01 0.01 -0.17 -0.04 6.97 6.75 3i7lB1 HIS 74 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 3i7lB1 GLN 75 H -0.02 0.47 -0.67 -0.55 8.47 7.71 3i7lB1 GLN 75 HA -0.06 -0.02 0.22 -0.75 4.36 3.75 3i7lB1 GLN 75 HB2 -0.14 0.15 -0.00 -0.04 2.15 2.11 3i7lB1 GLN 75 HB3 -0.18 -0.06 -0.22 -0.04 2.02 1.52 3i7lB1 GLN 75 HG2 -0.04 -0.02 -0.07 -0.04 2.40 2.24 3i7lB1 GLN 75 HG3 0.00 -0.00 -0.11 -0.04 2.39 2.24 3i7lB1 GLN 75 HE21 -0.03 -0.02 -0.09 -0.04 6.97 6.80 3i7lB1 GLN 75 HE22 -0.02 -0.01 -0.20 -0.04 7.69 7.42 3i7lB1 HIS 76 H -0.24 0.56 0.07 -0.55 8.41 8.26 3i7lB1 HIS 76 HA -0.03 -0.03 0.64 -0.75 4.63 4.45 3i7lB1 HIS 76 HB2 -0.03 0.19 0.18 -0.04 3.26 3.57 3i7lB1 HIS 76 HB3 -0.03 -0.08 0.05 -0.04 3.20 3.10 3i7lB1 HIS 76 HD2 -0.00 -0.09 0.09 -0.04 6.97 6.92 3i7lB1 HIS 76 HE1 -0.01 0.05 0.08 -0.04 7.75 7.84 3i7lB1 LYS 77 H -0.10 0.43 -0.37 -0.55 8.42 7.82 3i7lB1 LYS 77 HA -0.04 0.00 0.29 -0.75 4.32 3.82 3i7lB1 LYS 77 HB2 -0.47 0.17 0.15 -0.04 1.87 1.68 3i7lB1 LYS 77 HB3 -0.13 -0.05 0.06 -0.04 1.79 1.62 3i7lB1 LYS 77 HG2 -0.03 -0.03 -0.00 -0.04 1.46 1.36 3i7lB1 LYS 77 HG3 -0.07 -0.00 0.01 -0.04 1.46 1.36 3i7lB1 LYS 77 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 3i7lB1 LYS 77 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3i7lB1 LYS 77 HE2 0.25 -0.01 0.03 -0.04 2.99 3.21 3i7lB1 LYS 77 HE3 0.10 -0.02 0.00 -0.04 2.99 3.03 3i7lB1 LEU 78 H -0.19 0.35 -0.17 -0.55 8.37 7.82 3i7lB1 LEU 78 HA -0.06 0.04 0.61 -0.75 4.35 4.18 3i7lB1 LEU 78 HB2 -0.07 0.13 0.06 -0.04 1.64 1.72 3i7lB1 LEU 78 HB3 -0.03 -0.06 0.10 -0.04 1.64 1.60 3i7lB1 LEU 78 HG -0.27 0.05 -0.01 -0.04 1.64 1.36 3i7lB1 LEU 78 HD13 0.08 -0.03 -0.03 -0.04 0.93 0.90 3i7lB1 LEU 78 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 3i7lB1 GLY 79 H -0.02 0.38 -0.64 -0.55 8.43 7.60 3i7lB1 GLY 79 HA2 0.03 0.05 0.38 -0.51 4.01 3.96 3i7lB1 GLY 79 HA3 0.00 -0.01 0.43 -0.51 4.01 3.92 3i7lB1 ARG 80 H 0.01 0.18 -0.03 -0.55 8.46 8.08 3i7lB1 ARG 80 HA -0.00 0.16 0.66 -0.75 4.34 4.40 3i7lB1 ARG 80 HB2 -0.06 0.07 -0.22 -0.04 1.90 1.66 3i7lB1 ARG 80 HB3 -0.05 -0.16 -0.03 -0.04 1.80 1.52 3i7lB1 ARG 80 HG2 -0.01 -0.07 0.02 -0.04 1.67 1.57 3i7lB1 ARG 80 HG3 -0.01 0.31 -0.47 -0.04 1.67 1.46 3i7lB1 ARG 80 HD2 -0.02 -0.00 -0.13 -0.04 3.22 3.03 3i7lB1 ARG 80 HD3 -0.01 -0.08 -0.06 -0.04 3.22 3.02 3i7lB1 ALA 81 H -0.03 0.14 0.01 -0.55 8.40 7.97 3i7lB1 ALA 81 HA 0.02 0.09 0.01 -0.75 4.34 3.72 3i7lB1 ALA 81 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44