============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 6 1.000 8.215 4.428 17.114 -99.200 -91.000 HIS 9 0.900 3.502 5.400 5.681 -99.200 -91.000 PHE 11 1.000 6.372 0.025 3.044 -99.200 -91.000 PHE 24 1.000 9.390 -4.839 -8.083 -99.200 -91.000 TRP 30 1.040 4.301 -11.907 -11.182 -99.200 -91.000 TRP6 30 1.020 2.626 -13.547 -11.074 -99.200 -91.000 TYR 34 0.840 2.715 -13.823 -6.054 -99.200 -91.000 TRP 66 1.040 -6.377 -3.598 11.617 -99.200 -91.000 TRP6 66 1.020 -5.699 -5.830 11.890 -99.200 -91.000 TYR 69 0.840 -8.753 7.871 5.335 -99.200 -91.000 HIS 78 0.900 2.083 10.850 4.022 -99.200 -91.000 PHE 79 1.000 -5.160 7.204 1.125 -99.200 -91.000 PHE 80 1.000 -2.173 4.013 9.473 -99.200 -91.000 PHE 116 1.000 -0.234 -2.466 -5.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ni7A14 MET 1 H -0.00 0.00 0.08 -0.55 8.47 8.00 1ni7A14 MET 1 HA -0.00 -0.13 0.20 -0.75 4.52 3.84 1ni7A14 MET 1 HB2 -0.00 0.01 0.03 -0.04 2.15 2.14 1ni7A14 MET 1 HB3 -0.00 0.01 -0.01 -0.04 2.03 1.99 1ni7A14 MET 1 HG2 -0.00 -0.02 0.02 -0.04 2.63 2.59 1ni7A14 MET 1 HG3 -0.00 -0.03 0.05 -0.04 2.56 2.54 1ni7A14 MET 1 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 1ni7A14 THR 2 H -0.00 0.01 0.07 -0.55 8.28 7.82 1ni7A14 THR 2 HA 0.00 0.03 0.34 -0.75 4.39 4.01 1ni7A14 THR 2 HB -0.00 -0.02 0.12 -0.04 4.32 4.38 1ni7A14 THR 2 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 1ni7A14 ASN 3 H 0.00 0.13 0.18 -0.55 8.53 8.30 1ni7A14 ASN 3 HA 0.00 0.26 0.99 -0.75 4.76 5.25 1ni7A14 ASN 3 HB2 0.00 -0.07 0.02 -0.04 2.88 2.80 1ni7A14 ASN 3 HB3 0.00 0.09 0.02 -0.04 2.79 2.85 1ni7A14 ASN 3 HD21 0.00 0.00 -0.00 -0.04 7.03 6.99 1ni7A14 ASN 3 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 1ni7A14 PRO 4 HA 0.04 0.06 0.55 -0.51 4.44 4.58 1ni7A14 PRO 4 HB2 0.00 -0.01 -0.04 -0.04 2.28 2.19 1ni7A14 PRO 4 HB3 0.00 0.02 0.05 -0.04 2.02 2.06 1ni7A14 PRO 4 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 1ni7A14 PRO 4 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1ni7A14 PRO 4 HD2 0.00 0.11 0.20 -0.04 3.68 3.96 1ni7A14 PRO 4 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 1ni7A14 GLN 5 H 0.11 0.24 0.17 -0.55 8.47 8.44 1ni7A14 GLN 5 HA 0.04 0.13 0.70 -0.75 4.36 4.47 1ni7A14 GLN 5 HB2 -0.00 0.05 -0.14 -0.04 2.15 2.02 1ni7A14 GLN 5 HB3 -0.04 -0.03 -0.11 -0.04 2.02 1.80 1ni7A14 GLN 5 HG2 -0.01 0.12 0.07 -0.04 2.40 2.53 1ni7A14 GLN 5 HG3 -0.01 0.01 -0.14 -0.04 2.39 2.20 1ni7A14 GLN 5 HE21 -0.02 -0.00 -0.08 -0.04 6.97 6.83 1ni7A14 GLN 5 HE22 -0.04 0.02 -0.09 -0.04 7.69 7.54 1ni7A14 PHE 6 H 0.08 0.25 -0.01 -0.55 8.34 8.10 1ni7A14 PHE 6 HA -0.08 0.11 0.79 -0.75 4.62 4.69 1ni7A14 PHE 6 HB2 -0.06 -0.06 -0.07 -0.04 3.15 2.91 1ni7A14 PHE 6 HB3 -0.07 0.04 0.06 -0.04 3.06 3.05 1ni7A14 PHE 6 HD2 -0.05 0.01 -0.17 -0.04 7.28 7.03 1ni7A14 PHE 6 HE2 -0.04 0.00 -0.00 -0.04 7.38 7.30 1ni7A14 PHE 6 HZ -0.03 -0.00 0.00 -0.04 7.32 7.25 1ni7A14 ALA 7 H -0.22 0.14 -0.05 -0.55 8.40 7.73 1ni7A14 ALA 7 HA -0.07 0.11 0.35 -0.75 4.34 3.97 1ni7A14 ALA 7 HB3 -0.17 0.06 0.07 -0.04 1.41 1.32 1ni7A14 GLY 8 H -0.22 0.16 0.04 -0.55 8.43 7.87 1ni7A14 GLY 8 HA2 -0.34 0.17 0.50 -0.51 4.01 3.83 1ni7A14 GLY 8 HA3 -0.25 0.02 0.36 -0.51 4.01 3.63 1ni7A14 HIS 9 H -0.47 0.48 -0.51 -0.55 8.41 7.37 1ni7A14 HIS 9 HA -0.52 0.10 0.38 -0.75 4.63 3.84 1ni7A14 HIS 9 HB2 -0.33 -0.06 0.04 -0.04 3.26 2.87 1ni7A14 HIS 9 HB3 -0.15 0.02 0.07 -0.04 3.20 3.11 1ni7A14 HIS 9 HD2 -0.08 -0.06 0.08 -0.04 6.97 6.87 1ni7A14 HIS 9 HE1 -0.39 -0.03 0.00 -0.04 7.75 7.30 1ni7A14 PRO 10 HA -0.13 0.06 0.52 -0.51 4.44 4.38 1ni7A14 PRO 10 HB2 -0.04 -0.09 0.10 -0.04 2.28 2.21 1ni7A14 PRO 10 HB3 -0.11 0.05 0.16 -0.04 2.02 2.08 1ni7A14 PRO 10 HG2 -0.20 0.03 0.03 -0.04 2.03 1.84 1ni7A14 PRO 10 HG3 -0.17 0.08 0.09 -0.04 2.03 1.98 1ni7A14 PRO 10 HD2 -1.31 0.07 0.18 -0.04 3.68 2.58 1ni7A14 PRO 10 HD3 -0.40 0.29 0.26 -0.04 3.65 3.76 1ni7A14 PHE 11 H -0.49 0.07 -0.59 -0.55 8.34 6.79 1ni7A14 PHE 11 HA 0.03 0.13 0.41 -0.75 4.62 4.43 1ni7A14 PHE 11 HB2 0.04 0.05 0.10 -0.04 3.15 3.29 1ni7A14 PHE 11 HB3 0.02 0.16 0.17 -0.04 3.06 3.37 1ni7A14 PHE 11 HD2 0.03 0.02 -0.09 -0.04 7.28 7.19 1ni7A14 PHE 11 HE2 0.04 0.03 0.02 -0.04 7.38 7.43 1ni7A14 PHE 11 HZ 0.04 0.07 0.05 -0.04 7.32 7.43 1ni7A14 GLY 12 H 0.11 0.41 -0.06 -0.55 8.43 8.34 1ni7A14 GLY 12 HA2 0.11 0.08 0.45 -0.51 4.01 4.14 1ni7A14 GLY 12 HA3 0.11 0.06 0.26 -0.51 4.01 3.92 1ni7A14 THR 13 H 0.03 0.08 -0.02 -0.55 8.28 7.82 1ni7A14 THR 13 HA 0.04 0.25 0.86 -0.75 4.39 4.78 1ni7A14 THR 13 HB -0.02 -0.04 0.18 -0.04 4.32 4.40 1ni7A14 THR 13 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 1ni7A14 THR 14 H -0.01 0.10 0.18 -0.55 8.28 8.00 1ni7A14 THR 14 HA 0.01 0.06 0.42 -0.75 4.39 4.13 1ni7A14 THR 14 HB -0.02 -0.02 0.21 -0.04 4.32 4.44 1ni7A14 THR 14 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 1ni7A14 VAL 15 H 0.05 0.44 -0.02 -0.55 8.24 8.15 1ni7A14 VAL 15 HA 0.05 0.06 0.77 -0.75 4.13 4.25 1ni7A14 VAL 15 HB 0.20 0.06 -0.21 -0.04 2.12 2.12 1ni7A14 VAL 15 HG13 0.16 -0.01 -0.21 -0.04 0.97 0.88 1ni7A14 VAL 15 HG23 0.09 0.01 -0.14 -0.04 0.95 0.87 1ni7A14 THR 16 H 0.04 0.06 0.12 -0.55 8.28 7.94 1ni7A14 THR 16 HA 0.05 0.34 0.78 -0.75 4.39 4.81 1ni7A14 THR 16 HB 0.03 -0.26 0.12 -0.04 4.32 4.17 1ni7A14 THR 16 HG23 0.05 0.09 -0.08 -0.04 1.22 1.23 1ni7A14 ALA 17 H 0.02 0.33 0.11 -0.55 8.40 8.31 1ni7A14 ALA 17 HA 0.01 0.09 0.35 -0.75 4.34 4.03 1ni7A14 ALA 17 HB3 -0.00 0.05 0.05 -0.04 1.41 1.47 1ni7A14 GLU 18 H 0.03 0.05 -0.26 -0.55 8.60 7.87 1ni7A14 GLU 18 HA 0.03 0.20 0.56 -0.75 4.29 4.33 1ni7A14 GLU 18 HB2 0.02 0.04 0.06 -0.04 2.09 2.17 1ni7A14 GLU 18 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 1ni7A14 GLU 18 HG2 0.02 0.02 -0.07 -0.04 2.34 2.27 1ni7A14 GLU 18 HG3 0.02 -0.00 -0.09 -0.04 2.34 2.23 1ni7A14 THR 19 H 0.02 0.09 -0.01 -0.55 8.28 7.83 1ni7A14 THR 19 HA 0.01 0.08 0.39 -0.75 4.39 4.12 1ni7A14 THR 19 HB 0.02 -0.15 0.23 -0.04 4.32 4.38 1ni7A14 THR 19 HG23 0.00 0.00 0.08 -0.04 1.22 1.27 1ni7A14 LEU 20 H 0.03 0.59 -0.26 -0.55 8.37 8.18 1ni7A14 LEU 20 HA -0.08 0.01 0.36 -0.75 4.35 3.88 1ni7A14 LEU 20 HB2 0.09 0.10 -0.00 -0.04 1.64 1.79 1ni7A14 LEU 20 HB3 0.16 -0.04 -0.05 -0.04 1.64 1.67 1ni7A14 LEU 20 HG 0.03 -0.07 -0.07 -0.04 1.64 1.49 1ni7A14 LEU 20 HD13 0.01 -0.04 -0.35 -0.04 0.93 0.51 1ni7A14 LEU 20 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 1ni7A14 ARG 21 H 0.08 0.29 -0.58 -0.55 8.46 7.70 1ni7A14 ARG 21 HA 0.29 0.03 0.37 -0.75 4.34 4.27 1ni7A14 ARG 21 HB2 0.07 0.16 0.31 -0.04 1.90 2.40 1ni7A14 ARG 21 HB3 0.06 -0.03 -0.00 -0.04 1.80 1.79 1ni7A14 ARG 21 HG2 0.08 -0.02 0.03 -0.04 1.67 1.71 1ni7A14 ARG 21 HG3 0.10 -0.01 0.05 -0.04 1.67 1.77 1ni7A14 ARG 21 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 1ni7A14 ARG 21 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 1ni7A14 ASN 22 H 0.02 0.44 -0.38 -0.55 8.53 8.06 1ni7A14 ASN 22 HA 0.02 0.04 0.42 -0.75 4.76 4.49 1ni7A14 ASN 22 HB2 -0.00 0.06 0.21 -0.04 2.88 3.11 1ni7A14 ASN 22 HB3 -0.02 -0.01 -0.01 -0.04 2.79 2.71 1ni7A14 ASN 22 HD21 0.01 0.01 -0.02 -0.04 7.03 7.00 1ni7A14 ASN 22 HD22 0.01 -0.03 -0.00 -0.04 7.74 7.68 1ni7A14 THR 23 H -0.11 0.32 -0.22 -0.55 8.28 7.73 1ni7A14 THR 23 HA -0.11 0.05 0.52 -0.75 4.39 4.10 1ni7A14 THR 23 HB -0.44 0.18 0.18 -0.04 4.32 4.21 1ni7A14 THR 23 HG23 -0.39 -0.03 -0.05 -0.04 1.22 0.70 1ni7A14 PHE 24 H -0.05 0.35 -0.15 -0.55 8.34 7.94 1ni7A14 PHE 24 HA 0.03 -0.02 0.62 -0.75 4.62 4.50 1ni7A14 PHE 24 HB2 0.02 0.03 0.10 -0.04 3.15 3.26 1ni7A14 PHE 24 HB3 0.04 0.12 0.05 -0.04 3.06 3.23 1ni7A14 PHE 24 HD2 0.02 -0.01 -0.15 -0.04 7.28 7.11 1ni7A14 PHE 24 HE2 -0.01 -0.08 -0.07 -0.04 7.38 7.18 1ni7A14 PHE 24 HZ -0.03 -0.08 -0.09 -0.04 7.32 7.08 1ni7A14 ALA 25 H 0.10 0.35 -0.27 -0.55 8.40 8.04 1ni7A14 ALA 25 HA 0.08 -0.03 0.30 -0.75 4.34 3.94 1ni7A14 ALA 25 HB3 0.04 -0.01 0.10 -0.04 1.41 1.49 1ni7A14 PRO 26 HA 0.04 0.05 0.50 -0.51 4.44 4.52 1ni7A14 PRO 26 HB2 0.02 -0.05 -0.04 -0.04 2.28 2.17 1ni7A14 PRO 26 HB3 0.02 -0.03 0.05 -0.04 2.02 2.02 1ni7A14 PRO 26 HG2 0.00 0.07 0.06 -0.04 2.03 2.12 1ni7A14 PRO 26 HG3 0.00 -0.00 0.05 -0.04 2.03 2.04 1ni7A14 PRO 26 HD2 0.03 0.07 -0.91 -0.04 3.68 2.83 1ni7A14 PRO 26 HD3 0.02 0.27 0.03 -0.04 3.65 3.92 1ni7A14 LEU 27 H 0.08 0.25 -0.21 -0.55 8.37 7.93 1ni7A14 LEU 27 HA 0.08 -0.13 0.54 -0.75 4.35 4.09 1ni7A14 LEU 27 HB2 0.24 0.06 0.22 -0.04 1.64 2.12 1ni7A14 LEU 27 HB3 0.15 -0.17 0.04 -0.04 1.64 1.62 1ni7A14 LEU 27 HG 0.03 0.21 0.15 -0.04 1.64 1.99 1ni7A14 LEU 27 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.78 1ni7A14 LEU 27 HD23 0.04 -0.04 0.00 -0.04 0.89 0.85 1ni7A14 THR 28 H 0.08 0.12 0.34 -0.55 8.28 8.26 1ni7A14 THR 28 HA 0.09 0.29 0.75 -0.75 4.39 4.76 1ni7A14 THR 28 HB 0.05 -0.05 0.15 -0.04 4.32 4.43 1ni7A14 THR 28 HG23 0.04 -0.03 0.03 -0.04 1.22 1.22 1ni7A14 GLN 29 H 0.09 0.04 0.05 -0.55 8.47 8.11 1ni7A14 GLN 29 HA 0.12 0.20 0.80 -0.75 4.36 4.72 1ni7A14 GLN 29 HB2 0.07 -0.08 0.17 -0.04 2.15 2.27 1ni7A14 GLN 29 HB3 0.08 -0.02 0.09 -0.04 2.02 2.12 1ni7A14 GLN 29 HG2 0.05 0.06 0.03 -0.04 2.40 2.50 1ni7A14 GLN 29 HG3 0.06 -0.01 -0.02 -0.04 2.39 2.38 1ni7A14 GLN 29 HE21 0.06 -0.13 0.17 -0.04 6.97 7.03 1ni7A14 GLN 29 HE22 0.04 0.07 0.07 -0.04 7.69 7.83 1ni7A14 TRP 30 H 0.28 0.29 0.19 -0.55 7.97 8.19 1ni7A14 TRP 30 HA 0.04 0.20 0.34 -0.75 4.62 4.45 1ni7A14 TRP 30 HB2 0.01 0.13 0.17 -0.04 3.23 3.50 1ni7A14 TRP 30 HB3 0.01 -0.06 0.10 -0.04 3.23 3.24 1ni7A14 TRP 30 HD1 0.03 0.19 0.15 -0.04 7.22 7.55 1ni7A14 TRP 30 HE1 0.15 0.19 0.13 -0.04 10.20 10.63 1ni7A14 TRP 30 HE3 -0.04 0.02 -0.05 -0.04 7.59 7.48 1ni7A14 TRP 30 HZ2 0.27 0.05 -0.00 -0.04 7.44 7.72 1ni7A14 TRP 30 HZ3 -0.10 0.06 -0.10 -0.04 7.13 6.95 1ni7A14 TRP 30 HH2 -0.05 0.02 -0.31 -0.04 7.19 6.82 1ni7A14 GLU 31 H 0.13 0.10 -0.30 -0.55 8.60 7.98 1ni7A14 GLU 31 HA -0.23 0.03 0.29 -0.75 4.29 3.63 1ni7A14 GLU 31 HB2 -0.05 0.04 0.02 -0.04 2.09 2.07 1ni7A14 GLU 31 HB3 -0.00 0.01 0.07 -0.04 1.99 2.03 1ni7A14 GLU 31 HG2 0.05 -0.14 -0.04 -0.04 2.34 2.16 1ni7A14 GLU 31 HG3 0.01 0.09 -0.18 -0.04 2.34 2.22 1ni7A14 ASP 32 H 0.06 0.39 -0.26 -0.55 8.40 8.04 1ni7A14 ASP 32 HA 0.03 0.02 0.43 -0.75 4.63 4.36 1ni7A14 ASP 32 HB2 0.11 0.17 0.12 -0.04 2.71 3.07 1ni7A14 ASP 32 HB3 0.08 0.01 0.02 -0.04 2.70 2.77 1ni7A14 LYS 33 H 0.14 0.34 -0.08 -0.55 8.42 8.27 1ni7A14 LYS 33 HA 0.40 0.02 0.36 -0.75 4.32 4.34 1ni7A14 LYS 33 HB2 0.27 0.02 0.22 -0.04 1.87 2.34 1ni7A14 LYS 33 HB3 0.14 -0.04 -0.06 -0.04 1.79 1.79 1ni7A14 LYS 33 HG2 -0.25 0.09 -0.04 -0.04 1.46 1.22 1ni7A14 LYS 33 HG3 0.35 -0.07 -0.04 -0.04 1.46 1.66 1ni7A14 LYS 33 HD2 0.22 -0.15 -0.56 -0.04 1.69 1.15 1ni7A14 LYS 33 HD3 0.29 -0.01 -0.02 -0.04 1.68 1.89 1ni7A14 LYS 33 HE2 -0.02 0.06 0.04 -0.04 2.99 3.03 1ni7A14 LYS 33 HE3 0.12 0.25 -0.03 -0.04 2.99 3.29 1ni7A14 TYR 34 H -0.15 0.75 -0.07 -0.55 8.29 8.28 1ni7A14 TYR 34 HA -0.17 -0.02 0.38 -0.75 4.56 4.00 1ni7A14 TYR 34 HB2 -0.96 0.05 0.02 -0.04 3.06 2.13 1ni7A14 TYR 34 HB3 -0.40 0.09 -0.03 -0.04 2.98 2.60 1ni7A14 TYR 34 HD2 -0.63 0.05 -0.03 -0.04 7.15 6.50 1ni7A14 TYR 34 HE2 0.02 -0.04 0.01 -0.04 6.85 6.80 1ni7A14 ARG 35 H 0.01 0.38 -0.43 -0.55 8.46 7.86 1ni7A14 ARG 35 HA 0.02 -0.00 0.53 -0.75 4.34 4.13 1ni7A14 ARG 35 HB2 0.00 0.23 0.25 -0.04 1.90 2.34 1ni7A14 ARG 35 HB3 0.01 0.01 0.15 -0.04 1.80 1.93 1ni7A14 ARG 35 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.60 1ni7A14 ARG 35 HG3 0.00 -0.05 0.05 -0.04 1.67 1.64 1ni7A14 ARG 35 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1ni7A14 ARG 35 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 1ni7A14 GLN 36 H 0.04 1.08 0.21 -0.55 8.47 9.26 1ni7A14 GLN 36 HA -0.00 -0.01 0.40 -0.75 4.36 3.99 1ni7A14 GLN 36 HB2 -0.01 -0.00 0.09 -0.04 2.15 2.18 1ni7A14 GLN 36 HB3 0.08 0.11 0.10 -0.04 2.02 2.27 1ni7A14 GLN 36 HG2 -0.22 0.05 -0.08 -0.04 2.40 2.10 1ni7A14 GLN 36 HG3 -0.07 -0.05 -0.33 -0.04 2.39 1.90 1ni7A14 GLN 36 HE21 -0.07 -0.02 -0.09 -0.04 6.97 6.75 1ni7A14 GLN 36 HE22 -0.04 0.02 -0.05 -0.04 7.69 7.58 1ni7A14 LEU 37 H 0.05 0.75 -0.21 -0.55 8.37 8.41 1ni7A14 LEU 37 HA 0.02 -0.01 0.30 -0.75 4.35 3.91 1ni7A14 LEU 37 HB2 -0.12 0.13 0.10 -0.04 1.64 1.72 1ni7A14 LEU 37 HB3 -0.10 -0.13 -0.05 -0.04 1.64 1.32 1ni7A14 LEU 37 HG 0.12 0.26 -0.03 -0.04 1.64 1.94 1ni7A14 LEU 37 HD13 -0.03 -0.04 -0.10 -0.04 0.93 0.72 1ni7A14 LEU 37 HD23 0.10 -0.03 -0.09 -0.04 0.89 0.82 1ni7A14 ILE 38 H -0.05 0.42 -0.44 -0.55 8.25 7.63 1ni7A14 ILE 38 HA -0.04 -0.04 0.17 -0.75 4.18 3.52 1ni7A14 ILE 38 HB -0.01 0.33 0.17 -0.04 1.89 2.34 1ni7A14 ILE 38 HG12 -0.03 -0.22 0.04 -0.04 1.49 1.24 1ni7A14 ILE 38 HG13 -0.09 -0.02 0.05 -0.04 1.21 1.11 1ni7A14 ILE 38 HG23 -0.00 -0.03 -0.01 -0.04 0.93 0.85 1ni7A14 ILE 38 HD13 0.02 0.04 0.12 -0.04 0.88 1.01 1ni7A14 MET 39 H -0.01 0.38 -0.18 -0.55 8.47 8.11 1ni7A14 MET 39 HA 0.00 -0.02 0.44 -0.75 4.52 4.19 1ni7A14 MET 39 HB2 -0.01 -0.01 0.21 -0.04 2.15 2.30 1ni7A14 MET 39 HB3 -0.02 0.04 0.06 -0.04 2.03 2.07 1ni7A14 MET 39 HG2 0.00 -0.04 0.08 -0.04 2.63 2.63 1ni7A14 MET 39 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 1ni7A14 MET 39 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 1ni7A14 LEU 40 H -0.03 0.49 -0.12 -0.55 8.37 8.17 1ni7A14 LEU 40 HA -0.01 -0.04 0.32 -0.75 4.35 3.87 1ni7A14 LEU 40 HB2 -0.06 0.14 0.20 -0.04 1.64 1.87 1ni7A14 LEU 40 HB3 -0.18 -0.01 0.07 -0.04 1.64 1.48 1ni7A14 LEU 40 HG -0.09 -0.04 -0.02 -0.04 1.64 1.45 1ni7A14 LEU 40 HD13 -0.22 -0.01 0.01 -0.04 0.93 0.67 1ni7A14 LEU 40 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.70 1ni7A14 GLY 41 H -0.02 0.36 -0.64 -0.55 8.43 7.59 1ni7A14 GLY 41 HA2 0.03 0.03 0.29 -0.51 4.01 3.85 1ni7A14 GLY 41 HA3 0.02 0.05 0.23 -0.51 4.01 3.80 1ni7A14 LYS 42 H 0.03 0.24 0.07 -0.55 8.42 8.20 1ni7A14 LYS 42 HA 0.04 -0.02 0.34 -0.75 4.32 3.93 1ni7A14 LYS 42 HB2 0.03 0.13 0.21 -0.04 1.87 2.20 1ni7A14 LYS 42 HB3 0.03 -0.05 0.01 -0.04 1.79 1.74 1ni7A14 LYS 42 HG2 0.02 0.02 0.11 -0.04 1.46 1.56 1ni7A14 LYS 42 HG3 0.02 -0.07 0.06 -0.04 1.46 1.42 1ni7A14 LYS 42 HD2 0.02 -0.03 0.02 -0.04 1.69 1.65 1ni7A14 LYS 42 HD3 0.03 0.04 0.05 -0.04 1.68 1.76 1ni7A14 LYS 42 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1ni7A14 LYS 42 HE3 0.01 -0.04 0.00 -0.04 2.99 2.93 1ni7A14 GLN 43 H 0.09 0.28 -0.37 -0.55 8.47 7.93 1ni7A14 GLN 43 HA 0.07 -0.06 0.28 -0.75 4.36 3.90 1ni7A14 GLN 43 HB2 0.23 0.19 0.08 -0.04 2.15 2.61 1ni7A14 GLN 43 HB3 0.24 -0.06 -0.06 -0.04 2.02 2.10 1ni7A14 GLN 43 HG2 0.08 -0.06 -0.01 -0.04 2.40 2.38 1ni7A14 GLN 43 HG3 0.06 -0.02 -0.01 -0.04 2.39 2.38 1ni7A14 GLN 43 HE21 0.05 -0.02 -0.04 -0.04 6.97 6.92 1ni7A14 GLN 43 HE22 0.03 -0.03 -0.06 -0.04 7.69 7.59 1ni7A14 LEU 44 H 0.28 0.23 -0.16 -0.55 8.37 8.17 1ni7A14 LEU 44 HA 0.17 -0.09 0.41 -0.75 4.35 4.08 1ni7A14 LEU 44 HB2 0.44 -0.07 0.19 -0.04 1.64 2.16 1ni7A14 LEU 44 HB3 0.18 0.12 0.18 -0.04 1.64 2.07 1ni7A14 LEU 44 HG 0.16 0.16 -0.03 -0.04 1.64 1.90 1ni7A14 LEU 44 HD13 0.31 -0.04 0.09 -0.04 0.93 1.25 1ni7A14 LEU 44 HD23 0.19 -0.04 0.12 -0.04 0.89 1.12 1ni7A14 PRO 45 HA 0.05 0.13 0.55 -0.51 4.44 4.66 1ni7A14 PRO 45 HB2 0.06 0.02 -0.09 -0.04 2.28 2.22 1ni7A14 PRO 45 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 1ni7A14 PRO 45 HG2 0.03 -0.02 -0.02 -0.04 2.03 1.98 1ni7A14 PRO 45 HG3 -0.00 -0.03 0.01 -0.04 2.03 1.97 1ni7A14 PRO 45 HD2 0.07 0.03 0.19 -0.04 3.68 3.93 1ni7A14 PRO 45 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 1ni7A14 ALA 46 H 0.02 0.10 0.12 -0.55 8.40 8.09 1ni7A14 ALA 46 HA 0.01 0.05 0.37 -0.75 4.34 4.02 1ni7A14 ALA 46 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.43 1ni7A14 LEU 47 H -0.00 0.14 0.21 -0.55 8.37 8.18 1ni7A14 LEU 47 HA -0.01 0.08 0.36 -0.75 4.35 4.03 1ni7A14 LEU 47 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 1ni7A14 LEU 47 HB3 -0.18 -0.06 -0.00 -0.04 1.64 1.35 1ni7A14 LEU 47 HG 0.04 -0.01 -0.04 -0.04 1.64 1.58 1ni7A14 LEU 47 HD13 0.19 0.02 -0.01 -0.04 0.93 1.08 1ni7A14 LEU 47 HD23 0.12 -0.03 -0.26 -0.04 0.89 0.68 1ni7A14 PRO 48 HA -0.10 0.16 0.49 -0.51 4.44 4.48 1ni7A14 PRO 48 HB2 -0.07 -0.18 0.10 -0.04 2.28 2.08 1ni7A14 PRO 48 HB3 -0.08 0.11 0.14 -0.04 2.02 2.14 1ni7A14 PRO 48 HG2 -0.04 -0.09 0.06 -0.04 2.03 1.92 1ni7A14 PRO 48 HG3 -0.05 0.10 0.09 -0.04 2.03 2.13 1ni7A14 PRO 48 HD2 -0.03 0.04 0.19 -0.04 3.68 3.84 1ni7A14 PRO 48 HD3 -0.01 0.33 0.20 -0.04 3.65 4.12 1ni7A14 ASP 49 H -0.08 0.17 0.16 -0.55 8.40 8.10 1ni7A14 ASP 49 HA -0.13 0.15 0.39 -0.75 4.63 4.29 1ni7A14 ASP 49 HB2 -0.06 -0.03 0.17 -0.04 2.71 2.76 1ni7A14 ASP 49 HB3 -0.04 0.07 -0.07 -0.04 2.70 2.62 1ni7A14 GLU 50 H -0.05 0.08 -0.04 -0.55 8.60 8.05 1ni7A14 GLU 50 HA -0.02 0.10 0.31 -0.75 4.29 3.93 1ni7A14 GLU 50 HB2 -0.02 0.12 -0.05 -0.04 2.09 2.10 1ni7A14 GLU 50 HB3 -0.03 0.03 0.08 -0.04 1.99 2.03 1ni7A14 GLU 50 HG2 -0.05 -0.28 -0.05 -0.04 2.34 1.92 1ni7A14 GLU 50 HG3 -0.04 0.09 -0.05 -0.04 2.34 2.30 1ni7A14 LEU 51 H -0.04 0.05 -0.50 -0.55 8.37 7.34 1ni7A14 LEU 51 HA 0.03 0.12 0.48 -0.75 4.35 4.23 1ni7A14 LEU 51 HB2 -0.02 0.05 0.05 -0.04 1.64 1.67 1ni7A14 LEU 51 HB3 0.05 0.02 -0.08 -0.04 1.64 1.60 1ni7A14 LEU 51 HG -0.06 0.19 0.07 -0.04 1.64 1.81 1ni7A14 LEU 51 HD13 -0.33 -0.01 -0.07 -0.04 0.93 0.48 1ni7A14 LEU 51 HD23 -0.02 -0.07 -0.14 -0.04 0.89 0.62 1ni7A14 LYS 52 H -0.09 0.55 -0.10 -0.55 8.42 8.22 1ni7A14 LYS 52 HA -0.15 -0.03 0.26 -0.75 4.32 3.64 1ni7A14 LYS 52 HB2 -0.26 0.05 0.14 -0.04 1.87 1.76 1ni7A14 LYS 52 HB3 -0.23 -0.02 -0.06 -0.04 1.79 1.43 1ni7A14 LYS 52 HG2 -1.87 -0.04 -0.05 -0.04 1.46 -0.54 1ni7A14 LYS 52 HG3 -0.78 0.02 -0.13 -0.04 1.46 0.54 1ni7A14 LYS 52 HD2 -0.59 -0.03 -0.09 -0.04 1.69 0.94 1ni7A14 LYS 52 HD3 -2.62 -0.06 -0.10 -0.04 1.68 -1.14 1ni7A14 LYS 52 HE2 -0.59 0.21 -0.17 -0.04 2.99 2.40 1ni7A14 LYS 52 HE3 -0.40 -0.09 -0.16 -0.04 2.99 2.30 1ni7A14 ALA 53 H 0.00 0.55 -0.50 -0.55 8.40 7.90 1ni7A14 ALA 53 HA 0.06 0.05 0.49 -0.75 4.34 4.19 1ni7A14 ALA 53 HB3 0.02 -0.00 0.02 -0.04 1.41 1.41 1ni7A14 GLN 54 H 0.09 0.22 -0.28 -0.55 8.47 7.96 1ni7A14 GLN 54 HA 0.07 0.04 0.60 -0.75 4.36 4.31 1ni7A14 GLN 54 HB2 0.14 0.00 0.23 -0.04 2.15 2.49 1ni7A14 GLN 54 HB3 0.22 -0.08 0.03 -0.04 2.02 2.15 1ni7A14 GLN 54 HG2 0.04 -0.08 0.01 -0.04 2.40 2.33 1ni7A14 GLN 54 HG3 0.05 -0.03 0.06 -0.04 2.39 2.43 1ni7A14 GLN 54 HE21 0.01 -0.12 -0.04 -0.04 6.97 6.78 1ni7A14 GLN 54 HE22 0.01 -0.13 0.04 -0.04 7.69 7.57 1ni7A14 ALA 55 H 0.15 0.21 -0.42 -0.55 8.40 7.79 1ni7A14 ALA 55 HA -0.11 0.09 0.86 -0.75 4.34 4.43 1ni7A14 ALA 55 HB3 -0.07 -0.06 -0.18 -0.04 1.41 1.06 1ni7A14 LYS 56 H -0.01 0.92 0.47 -0.55 8.42 9.24 1ni7A14 LYS 56 HA 0.06 0.21 0.98 -0.75 4.32 4.82 1ni7A14 LYS 56 HB2 -0.02 0.10 0.19 -0.04 1.87 2.09 1ni7A14 LYS 56 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 1ni7A14 LYS 56 HG2 0.00 0.01 0.11 -0.04 1.46 1.55 1ni7A14 LYS 56 HG3 -0.04 0.04 -0.03 -0.04 1.46 1.39 1ni7A14 LYS 56 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1ni7A14 LYS 56 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 1ni7A14 LYS 56 HE2 -0.02 0.02 0.01 -0.04 2.99 2.95 1ni7A14 LYS 56 HE3 0.04 -0.03 -0.00 -0.04 2.99 2.95 1ni7A14 GLU 57 H -0.00 0.14 0.20 -0.55 8.60 8.40 1ni7A14 GLU 57 HA -0.54 0.20 0.84 -0.75 4.29 4.04 1ni7A14 GLU 57 HB2 -0.03 -0.00 0.19 -0.04 2.09 2.20 1ni7A14 GLU 57 HB3 -0.18 -0.03 -0.00 -0.04 1.99 1.74 1ni7A14 GLU 57 HG2 -0.30 -0.04 0.06 -0.04 2.34 2.01 1ni7A14 GLU 57 HG3 -0.10 0.06 0.04 -0.04 2.34 2.31 1ni7A14 ILE 58 H -0.58 0.85 0.41 -0.55 8.25 8.38 1ni7A14 ILE 58 HA -0.15 0.20 0.85 -0.75 4.18 4.33 1ni7A14 ILE 58 HB -0.16 -0.10 -0.27 -0.04 1.89 1.32 1ni7A14 ILE 58 HG12 -0.07 0.16 -0.32 -0.04 1.49 1.22 1ni7A14 ILE 58 HG13 -0.08 0.06 -0.52 -0.04 1.21 0.62 1ni7A14 ILE 58 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.62 1ni7A14 ILE 58 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.66 1ni7A14 ALA 59 H -0.11 0.23 -0.07 -0.55 8.40 7.90 1ni7A14 ALA 59 HA -0.14 0.03 0.47 -0.75 4.34 3.95 1ni7A14 ALA 59 HB3 -0.13 0.02 -0.08 -0.04 1.41 1.18 1ni7A14 GLY 60 H -0.07 0.10 -0.06 -0.55 8.43 7.86 1ni7A14 GLY 60 HA2 -0.04 0.12 0.36 -0.51 4.01 3.94 1ni7A14 GLY 60 HA3 -0.05 0.12 0.37 -0.51 4.01 3.95 1ni7A14 CYS 61 H -0.04 -0.04 0.07 -0.55 8.50 7.94 1ni7A14 CYS 61 HA -0.03 0.22 0.76 -0.75 4.58 4.77 1ni7A14 CYS 61 HB2 -0.03 -0.01 0.01 -0.04 2.97 2.89 1ni7A14 CYS 61 HB3 -0.02 -0.03 -0.01 -0.04 2.97 2.86 1ni7A14 GLU 62 H -0.03 0.02 0.19 -0.55 8.60 8.23 1ni7A14 GLU 62 HA -0.01 0.11 0.35 -0.75 4.29 3.98 1ni7A14 GLU 62 HB2 0.00 0.25 0.33 -0.04 2.09 2.64 1ni7A14 GLU 62 HB3 0.00 -0.12 -0.19 -0.04 1.99 1.63 1ni7A14 GLU 62 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.26 1ni7A14 GLU 62 HG3 0.01 -0.01 -0.27 -0.04 2.34 2.03 1ni7A14 ASN 63 H -0.02 0.16 0.24 -0.55 8.53 8.36 1ni7A14 ASN 63 HA -0.02 0.25 0.77 -0.75 4.76 5.01 1ni7A14 ASN 63 HB2 0.02 -0.18 0.02 -0.04 2.88 2.70 1ni7A14 ASN 63 HB3 0.03 0.02 0.16 -0.04 2.79 2.96 1ni7A14 ASN 63 HD21 0.03 -0.14 -0.10 -0.04 7.03 6.78 1ni7A14 ASN 63 HD22 0.02 0.08 -0.04 -0.04 7.74 7.76 1ni7A14 ARG 64 H -0.02 0.12 0.19 -0.55 8.46 8.20 1ni7A14 ARG 64 HA -0.27 0.12 0.46 -0.75 4.34 3.90 1ni7A14 ARG 64 HB2 0.07 -0.08 0.17 -0.04 1.90 2.03 1ni7A14 ARG 64 HB3 -0.02 0.06 -0.06 -0.04 1.80 1.75 1ni7A14 ARG 64 HG2 -0.90 0.11 0.10 -0.04 1.67 0.93 1ni7A14 ARG 64 HG3 -0.22 -0.02 0.13 -0.04 1.67 1.52 1ni7A14 ARG 64 HD2 0.38 -0.02 0.02 -0.04 3.22 3.56 1ni7A14 ARG 64 HD3 0.35 0.05 0.01 -0.04 3.22 3.60 1ni7A14 VAL 65 H -0.65 0.53 0.45 -0.55 8.24 8.02 1ni7A14 VAL 65 HA 0.00 0.22 0.96 -0.75 4.13 4.57 1ni7A14 VAL 65 HB -0.18 -0.15 -0.25 -0.04 2.12 1.50 1ni7A14 VAL 65 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.85 1ni7A14 VAL 65 HG23 -0.06 0.03 -0.16 -0.04 0.95 0.72 1ni7A14 TRP 66 H 0.19 0.41 0.38 -0.55 7.97 8.40 1ni7A14 TRP 66 HA -0.02 0.44 1.02 -0.75 4.62 5.31 1ni7A14 TRP 66 HB2 0.03 -0.07 0.05 -0.04 3.23 3.19 1ni7A14 TRP 66 HB3 -0.00 0.02 -0.00 -0.04 3.23 3.21 1ni7A14 TRP 66 HD1 0.00 0.15 -0.23 -0.04 7.22 7.10 1ni7A14 TRP 66 HE1 0.01 0.01 -0.07 -0.04 10.20 10.12 1ni7A14 TRP 66 HE3 0.03 0.05 -0.37 -0.04 7.59 7.27 1ni7A14 TRP 66 HZ2 0.02 0.00 -0.03 -0.04 7.44 7.38 1ni7A14 TRP 66 HZ3 0.02 -0.07 -0.20 -0.04 7.13 6.84 1ni7A14 TRP 66 HH2 0.02 -0.04 -0.05 -0.04 7.19 7.09 1ni7A14 LEU 67 H 0.08 0.54 0.36 -0.55 8.37 8.80 1ni7A14 LEU 67 HA -0.10 0.35 1.04 -0.75 4.35 4.88 1ni7A14 LEU 67 HB2 0.03 -0.09 -0.25 -0.04 1.64 1.28 1ni7A14 LEU 67 HB3 0.05 -0.01 0.02 -0.04 1.64 1.65 1ni7A14 LEU 67 HG 0.13 -0.04 -0.06 -0.04 1.64 1.63 1ni7A14 LEU 67 HD13 0.18 0.04 0.02 -0.04 0.93 1.14 1ni7A14 LEU 67 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.86 1ni7A14 GLY 68 H -0.66 0.97 0.47 -0.55 8.43 8.66 1ni7A14 GLY 68 HA2 -0.39 0.14 0.91 -0.51 4.01 4.17 1ni7A14 GLY 68 HA3 -1.11 0.06 0.27 -0.51 4.01 2.73 1ni7A14 TYR 69 H -0.50 0.33 0.27 -0.55 8.29 7.84 1ni7A14 TYR 69 HA 0.06 0.50 0.87 -0.75 4.56 5.24 1ni7A14 TYR 69 HB2 -0.69 -0.08 -0.08 -0.04 3.06 2.17 1ni7A14 TYR 69 HB3 -0.44 -0.05 -0.20 -0.04 2.98 2.25 1ni7A14 TYR 69 HD2 -0.10 -0.03 -0.36 -0.04 7.15 6.62 1ni7A14 TYR 69 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 1ni7A14 THR 70 H 0.13 0.21 0.25 -0.55 8.28 8.32 1ni7A14 THR 70 HA 0.10 0.12 0.77 -0.75 4.39 4.63 1ni7A14 THR 70 HB 0.05 0.06 -0.00 -0.04 4.32 4.39 1ni7A14 THR 70 HG23 0.05 0.01 -0.24 -0.04 1.22 1.00 1ni7A14 VAL 71 H 0.07 0.16 0.15 -0.55 8.24 8.07 1ni7A14 VAL 71 HA 0.01 0.12 0.60 -0.75 4.13 4.10 1ni7A14 VAL 71 HB 0.03 0.03 0.08 -0.04 2.12 2.22 1ni7A14 VAL 71 HG13 0.01 -0.04 0.01 -0.04 0.97 0.90 1ni7A14 VAL 71 HG23 0.05 -0.03 -0.01 -0.04 0.95 0.92 1ni7A14 ALA 72 H -0.01 0.07 -0.31 -0.55 8.40 7.61 1ni7A14 ALA 72 HA -0.01 0.23 0.62 -0.75 4.34 4.43 1ni7A14 ALA 72 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.43 1ni7A14 GLU 73 H -0.01 0.15 0.14 -0.55 8.60 8.34 1ni7A14 GLU 73 HA 0.00 0.18 0.41 -0.75 4.29 4.13 1ni7A14 GLU 73 HB2 -0.01 -0.04 0.17 -0.04 2.09 2.17 1ni7A14 GLU 73 HB3 -0.00 0.04 -0.03 -0.04 1.99 1.95 1ni7A14 GLU 73 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 1ni7A14 GLU 73 HG3 -0.00 0.00 0.03 -0.04 2.34 2.34 1ni7A14 ASN 74 H -0.01 -0.02 -0.05 -0.55 8.53 7.90 1ni7A14 ASN 74 HA -0.00 0.22 0.61 -0.75 4.76 4.84 1ni7A14 ASN 74 HB2 -0.00 0.06 0.06 -0.04 2.88 2.96 1ni7A14 ASN 74 HB3 -0.01 0.03 0.07 -0.04 2.79 2.85 1ni7A14 ASN 74 HD21 -0.00 0.11 -0.18 -0.04 7.03 6.91 1ni7A14 ASN 74 HD22 -0.01 0.05 -0.05 -0.04 7.74 7.69 1ni7A14 GLY 75 H -0.01 -0.10 -0.37 -0.55 8.43 7.40 1ni7A14 GLY 75 HA2 0.00 0.15 0.19 -0.51 4.01 3.85 1ni7A14 GLY 75 HA3 0.00 0.21 0.76 -0.51 4.01 4.47 1ni7A14 LYS 76 H -0.02 0.01 -0.10 -0.55 8.42 7.76 1ni7A14 LYS 76 HA -0.01 0.02 0.11 -0.75 4.32 3.69 1ni7A14 LYS 76 HB2 -0.05 -0.15 0.12 -0.04 1.87 1.74 1ni7A14 LYS 76 HB3 -0.13 0.09 0.04 -0.04 1.79 1.75 1ni7A14 LYS 76 HG2 -0.01 -0.00 -0.26 -0.04 1.46 1.15 1ni7A14 LYS 76 HG3 -0.02 -0.04 -0.04 -0.04 1.46 1.32 1ni7A14 LYS 76 HD2 -0.11 -0.05 -0.03 -0.04 1.69 1.46 1ni7A14 LYS 76 HD3 -0.02 0.08 -0.06 -0.04 1.68 1.64 1ni7A14 LYS 76 HE2 0.02 0.18 0.05 -0.04 2.99 3.19 1ni7A14 LYS 76 HE3 -0.01 -0.10 -0.00 -0.04 2.99 2.84 1ni7A14 MET 77 H 0.03 0.26 0.26 -0.55 8.47 8.48 1ni7A14 MET 77 HA -0.02 0.30 0.81 -0.75 4.52 4.86 1ni7A14 MET 77 HB2 0.04 0.02 0.28 -0.04 2.15 2.46 1ni7A14 MET 77 HB3 -0.12 -0.03 -0.00 -0.04 2.03 1.83 1ni7A14 MET 77 HG2 -0.18 -0.06 -0.19 -0.04 2.63 2.16 1ni7A14 MET 77 HG3 -0.04 -0.02 -0.05 -0.04 2.56 2.40 1ni7A14 MET 77 HE3 -0.67 0.01 -0.13 -0.04 2.10 1.27 1ni7A14 HIS 78 H 0.04 0.16 0.22 -0.55 8.41 8.29 1ni7A14 HIS 78 HA 0.22 0.18 0.94 -0.75 4.63 5.22 1ni7A14 HIS 78 HB2 0.11 -0.01 0.05 -0.04 3.26 3.37 1ni7A14 HIS 78 HB3 0.23 0.03 0.08 -0.04 3.20 3.50 1ni7A14 HIS 78 HD2 0.19 0.12 0.44 -0.04 6.97 7.67 1ni7A14 HIS 78 HE1 0.02 -0.05 -0.03 -0.04 7.75 7.65 1ni7A14 PHE 79 H 0.59 0.19 0.18 -0.55 8.34 8.75 1ni7A14 PHE 79 HA 0.24 0.17 0.81 -0.75 4.62 5.08 1ni7A14 PHE 79 HB2 0.08 0.03 0.10 -0.04 3.15 3.32 1ni7A14 PHE 79 HB3 0.07 -0.01 0.04 -0.04 3.06 3.12 1ni7A14 PHE 79 HD2 0.09 0.05 -0.01 -0.04 7.28 7.37 1ni7A14 PHE 79 HE2 -0.13 0.04 -0.02 -0.04 7.38 7.23 1ni7A14 PHE 79 HZ -0.16 -0.01 -0.00 -0.04 7.32 7.10 1ni7A14 PHE 80 H 0.06 0.34 0.43 -0.55 8.34 8.62 1ni7A14 PHE 80 HA -0.04 0.06 0.54 -0.75 4.62 4.42 1ni7A14 PHE 80 HB2 -0.03 -0.06 0.17 -0.04 3.15 3.18 1ni7A14 PHE 80 HB3 0.01 0.11 -0.40 -0.04 3.06 2.73 1ni7A14 PHE 80 HD2 0.10 0.07 -0.17 -0.04 7.28 7.24 1ni7A14 PHE 80 HE2 0.03 -0.00 -0.27 -0.04 7.38 7.10 1ni7A14 PHE 80 HZ 0.03 0.09 -0.30 -0.04 7.32 7.10 1ni7A14 GLY 81 H 0.37 0.31 0.22 -0.55 8.43 8.78 1ni7A14 GLY 81 HA2 0.14 -0.01 0.16 -0.51 4.01 3.79 1ni7A14 GLY 81 HA3 0.09 0.37 0.55 -0.51 4.01 4.50 1ni7A14 ASP 82 H 0.26 0.41 0.32 -0.55 8.40 8.84 1ni7A14 ASP 82 HA 0.18 0.13 0.48 -0.75 4.63 4.66 1ni7A14 ASP 82 HB2 0.14 0.04 0.14 -0.04 2.71 2.99 1ni7A14 ASP 82 HB3 0.15 0.15 -0.22 -0.04 2.70 2.74 1ni7A14 SER 83 H 0.15 0.37 0.17 -0.55 8.46 8.61 1ni7A14 SER 83 HA 0.24 0.21 0.59 -0.75 4.49 4.78 1ni7A14 SER 83 HB2 0.09 0.09 -0.02 -0.04 3.95 4.06 1ni7A14 SER 83 HB3 0.08 0.04 -0.37 -0.04 3.93 3.65 1ni7A14 GLU 84 H 0.12 0.24 0.08 -0.55 8.60 8.49 1ni7A14 GLU 84 HA 0.10 0.20 0.50 -0.75 4.29 4.33 1ni7A14 GLU 84 HB2 0.09 -0.06 0.14 -0.04 2.09 2.23 1ni7A14 GLU 84 HB3 0.06 -0.02 -0.04 -0.04 1.99 1.95 1ni7A14 GLU 84 HG2 0.11 0.07 -0.00 -0.04 2.34 2.48 1ni7A14 GLU 84 HG3 0.12 -0.01 0.02 -0.04 2.34 2.43 1ni7A14 GLY 85 H 0.04 0.02 -0.04 -0.55 8.43 7.91 1ni7A14 GLY 85 HA2 0.02 0.06 0.36 -0.51 4.01 3.94 1ni7A14 GLY 85 HA3 0.02 -0.06 0.25 -0.51 4.01 3.71 1ni7A14 ARG 86 H 0.02 0.15 0.21 -0.55 8.46 8.28 1ni7A14 ARG 86 HA 0.01 0.23 0.38 -0.75 4.34 4.21 1ni7A14 ARG 86 HB2 -0.00 -0.13 0.21 -0.04 1.90 1.93 1ni7A14 ARG 86 HB3 -0.01 0.05 0.08 -0.04 1.80 1.88 1ni7A14 ARG 86 HG2 0.01 0.05 0.08 -0.04 1.67 1.77 1ni7A14 ARG 86 HG3 0.02 0.12 0.13 -0.04 1.67 1.89 1ni7A14 ARG 86 HD2 0.02 -0.11 0.13 -0.04 3.22 3.21 1ni7A14 ARG 86 HD3 0.02 0.04 0.07 -0.04 3.22 3.30 1ni7A14 ILE 87 H -0.04 0.08 -0.08 -0.55 8.25 7.66 1ni7A14 ILE 87 HA -0.11 0.15 0.30 -0.75 4.18 3.76 1ni7A14 ILE 87 HB -0.11 -0.09 0.06 -0.04 1.89 1.72 1ni7A14 ILE 87 HG12 -0.12 -0.07 0.07 -0.04 1.49 1.33 1ni7A14 ILE 87 HG13 -0.24 0.01 0.05 -0.04 1.21 0.98 1ni7A14 ILE 87 HG23 -0.27 0.02 -0.13 -0.04 0.93 0.51 1ni7A14 ILE 87 HD13 -0.62 0.04 0.06 -0.04 0.88 0.31 1ni7A14 VAL 88 H -0.02 -0.00 -0.25 -0.55 8.24 7.41 1ni7A14 VAL 88 HA -0.01 0.01 0.24 -0.75 4.13 3.62 1ni7A14 VAL 88 HB 0.02 0.05 -0.05 -0.04 2.12 2.10 1ni7A14 VAL 88 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1ni7A14 VAL 88 HG23 -0.00 -0.03 -0.03 -0.04 0.95 0.84 1ni7A14 ARG 89 H 0.01 0.64 -0.70 -0.55 8.46 7.86 1ni7A14 ARG 89 HA 0.05 -0.06 0.38 -0.75 4.34 3.96 1ni7A14 ARG 89 HB2 0.04 0.16 -0.13 -0.04 1.90 1.93 1ni7A14 ARG 89 HB3 0.02 0.08 0.09 -0.04 1.80 1.95 1ni7A14 ARG 89 HG2 0.08 -0.07 0.08 -0.04 1.67 1.72 1ni7A14 ARG 89 HG3 0.09 -0.01 0.12 -0.04 1.67 1.83 1ni7A14 ARG 89 HD2 0.05 -0.04 -0.07 -0.04 3.22 3.13 1ni7A14 ARG 89 HD3 0.07 0.01 -0.03 -0.04 3.22 3.23 1ni7A14 GLY 90 H -0.03 0.46 0.04 -0.55 8.43 8.36 1ni7A14 GLY 90 HA2 -0.13 0.01 0.25 -0.51 4.01 3.63 1ni7A14 GLY 90 HA3 -0.07 0.21 0.31 -0.51 4.01 3.96 1ni7A14 LEU 91 H 0.01 0.86 -0.10 -0.55 8.37 8.59 1ni7A14 LEU 91 HA 0.22 -0.04 0.26 -0.75 4.35 4.03 1ni7A14 LEU 91 HB2 0.07 0.14 -0.03 -0.04 1.64 1.78 1ni7A14 LEU 91 HB3 0.24 -0.05 -0.08 -0.04 1.64 1.71 1ni7A14 LEU 91 HG 0.02 0.14 -0.20 -0.04 1.64 1.57 1ni7A14 LEU 91 HD13 -0.03 -0.05 -0.20 -0.04 0.93 0.61 1ni7A14 LEU 91 HD23 0.24 -0.01 -0.09 -0.04 0.89 0.98 1ni7A14 LEU 92 H 0.02 0.38 -0.61 -0.55 8.37 7.61 1ni7A14 LEU 92 HA 0.07 -0.04 0.26 -0.75 4.35 3.89 1ni7A14 LEU 92 HB2 0.01 0.17 0.05 -0.04 1.64 1.83 1ni7A14 LEU 92 HB3 0.09 -0.07 -0.04 -0.04 1.64 1.58 1ni7A14 LEU 92 HG 0.04 0.18 0.22 -0.04 1.64 2.04 1ni7A14 LEU 92 HD13 0.12 -0.02 -0.18 -0.04 0.93 0.81 1ni7A14 LEU 92 HD23 0.06 -0.09 -0.06 -0.04 0.89 0.76 1ni7A14 ALA 93 H -0.34 0.41 -0.27 -0.55 8.40 7.66 1ni7A14 ALA 93 HA -0.63 0.01 0.37 -0.75 4.34 3.33 1ni7A14 ALA 93 HB3 -1.04 0.03 0.09 -0.04 1.41 0.46 1ni7A14 VAL 94 H -0.23 0.28 -0.09 -0.55 8.24 7.65 1ni7A14 VAL 94 HA -0.20 -0.00 0.23 -0.75 4.13 3.40 1ni7A14 VAL 94 HB -0.61 0.09 0.07 -0.04 2.12 1.64 1ni7A14 VAL 94 HG13 -1.48 -0.02 -0.19 -0.04 0.97 -0.76 1ni7A14 VAL 94 HG23 -0.20 -0.00 -0.07 -0.04 0.95 0.63 1ni7A14 LEU 95 H 0.02 0.64 -0.50 -0.55 8.37 7.98 1ni7A14 LEU 95 HA 0.18 -0.06 0.41 -0.75 4.35 4.13 1ni7A14 LEU 95 HB2 0.34 -0.05 -0.06 -0.04 1.64 1.82 1ni7A14 LEU 95 HB3 0.10 0.17 0.16 -0.04 1.64 2.03 1ni7A14 LEU 95 HG 0.07 -0.07 -0.06 -0.04 1.64 1.54 1ni7A14 LEU 95 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 1ni7A14 LEU 95 HD23 -0.02 0.01 -0.22 -0.04 0.89 0.62 1ni7A14 LEU 96 H 0.05 1.09 0.24 -0.55 8.37 9.21 1ni7A14 LEU 96 HA 0.08 -0.09 0.41 -0.75 4.35 4.00 1ni7A14 LEU 96 HB2 0.20 -0.03 0.19 -0.04 1.64 1.96 1ni7A14 LEU 96 HB3 0.05 0.09 0.12 -0.04 1.64 1.86 1ni7A14 LEU 96 HG 0.05 0.03 -0.15 -0.04 1.64 1.53 1ni7A14 LEU 96 HD13 0.10 -0.10 -0.11 -0.04 0.93 0.78 1ni7A14 LEU 96 HD23 -0.24 0.01 0.14 -0.04 0.89 0.76 1ni7A14 THR 97 H 0.03 0.50 -0.49 -0.55 8.28 7.77 1ni7A14 THR 97 HA 0.09 0.09 0.24 -0.75 4.39 4.06 1ni7A14 THR 97 HB -0.03 0.00 -0.05 -0.04 4.32 4.20 1ni7A14 THR 97 HG23 0.01 -0.07 -0.27 -0.04 1.22 0.85 1ni7A14 ALA 98 H -0.00 0.46 -0.19 -0.55 8.40 8.12 1ni7A14 ALA 98 HA 0.01 -0.03 0.53 -0.75 4.34 4.09 1ni7A14 ALA 98 HB3 0.01 0.01 0.18 -0.04 1.41 1.57 1ni7A14 VAL 99 H 0.04 0.37 -0.36 -0.55 8.24 7.73 1ni7A14 VAL 99 HA 0.06 0.14 0.69 -0.75 4.13 4.27 1ni7A14 VAL 99 HB 0.16 -0.09 0.13 -0.04 2.12 2.29 1ni7A14 VAL 99 HG13 -0.33 -0.00 -0.13 -0.04 0.97 0.46 1ni7A14 VAL 99 HG23 0.16 0.01 0.07 -0.04 0.95 1.15 1ni7A14 GLU 100 H 0.09 0.26 -0.76 -0.55 8.60 7.64 1ni7A14 GLU 100 HA 0.17 0.05 0.48 -0.75 4.29 4.24 1ni7A14 GLU 100 HB2 0.11 0.13 0.22 -0.04 2.09 2.51 1ni7A14 GLU 100 HB3 0.09 0.02 0.31 -0.04 1.99 2.37 1ni7A14 GLU 100 HG2 0.06 0.08 0.16 -0.04 2.34 2.60 1ni7A14 GLU 100 HG3 0.08 -0.07 0.01 -0.04 2.34 2.31 1ni7A14 GLY 101 H 0.45 0.25 0.48 -0.55 8.43 9.07 1ni7A14 GLY 101 HA2 0.10 0.23 0.46 -0.51 4.01 4.29 1ni7A14 GLY 101 HA3 0.13 -0.09 0.38 -0.51 4.01 3.92 1ni7A14 LYS 102 H 0.17 0.40 0.12 -0.55 8.42 8.56 1ni7A14 LYS 102 HA 0.06 0.10 0.69 -0.75 4.32 4.41 1ni7A14 LYS 102 HB2 0.10 0.01 -0.22 -0.04 1.87 1.72 1ni7A14 LYS 102 HB3 0.06 -0.09 -0.04 -0.04 1.79 1.68 1ni7A14 LYS 102 HG2 0.06 0.26 -0.05 -0.04 1.46 1.69 1ni7A14 LYS 102 HG3 0.08 0.11 -0.65 -0.04 1.46 0.97 1ni7A14 LYS 102 HD2 0.04 0.05 -0.08 -0.04 1.69 1.67 1ni7A14 LYS 102 HD3 0.04 -0.08 -0.09 -0.04 1.68 1.51 1ni7A14 LYS 102 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.91 1ni7A14 LYS 102 HE3 0.03 -0.08 0.04 -0.04 2.99 2.95 1ni7A14 THR 103 H 0.05 0.14 0.10 -0.55 8.28 8.01 1ni7A14 THR 103 HA 0.05 0.20 0.54 -0.75 4.39 4.42 1ni7A14 THR 103 HB 0.02 0.04 0.09 -0.04 4.32 4.43 1ni7A14 THR 103 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 1ni7A14 ALA 104 H 0.05 0.25 0.20 -0.55 8.40 8.35 1ni7A14 ALA 104 HA 0.12 0.14 0.36 -0.75 4.34 4.21 1ni7A14 ALA 104 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 1ni7A14 ALA 105 H 0.03 0.07 -0.27 -0.55 8.40 7.68 1ni7A14 ALA 105 HA 0.01 0.13 0.37 -0.75 4.34 4.10 1ni7A14 ALA 105 HB3 0.01 0.02 0.06 -0.04 1.41 1.47 1ni7A14 GLU 106 H 0.02 0.06 -0.06 -0.55 8.60 8.07 1ni7A14 GLU 106 HA 0.01 0.04 0.31 -0.75 4.29 3.89 1ni7A14 GLU 106 HB2 0.03 -0.11 0.13 -0.04 2.09 2.09 1ni7A14 GLU 106 HB3 0.02 0.11 -0.06 -0.04 1.99 2.02 1ni7A14 GLU 106 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 1ni7A14 GLU 106 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 1ni7A14 LEU 107 H 0.03 0.34 -0.83 -0.55 8.37 7.37 1ni7A14 LEU 107 HA -0.00 0.08 0.40 -0.75 4.35 4.07 1ni7A14 LEU 107 HB2 0.04 0.07 0.11 -0.04 1.64 1.82 1ni7A14 LEU 107 HB3 -0.05 -0.05 -0.05 -0.04 1.64 1.44 1ni7A14 LEU 107 HG 0.08 0.02 -0.28 -0.04 1.64 1.42 1ni7A14 LEU 107 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.76 1ni7A14 LEU 107 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 1ni7A14 GLN 108 H 0.00 0.56 0.03 -0.55 8.47 8.53 1ni7A14 GLN 108 HA -0.02 0.01 0.44 -0.75 4.36 4.04 1ni7A14 GLN 108 HB2 0.00 0.11 0.22 -0.04 2.15 2.44 1ni7A14 GLN 108 HB3 -0.00 -0.06 -0.03 -0.04 2.02 1.89 1ni7A14 GLN 108 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.37 1ni7A14 GLN 108 HG3 -0.01 -0.00 0.04 -0.04 2.39 2.38 1ni7A14 GLN 108 HE21 -0.00 -0.02 0.03 -0.04 6.97 6.94 1ni7A14 GLN 108 HE22 0.00 -0.02 -0.07 -0.04 7.69 7.56 1ni7A14 ALA 109 H 0.00 0.26 -0.36 -0.55 8.40 7.75 1ni7A14 ALA 109 HA -0.00 0.06 0.57 -0.75 4.34 4.22 1ni7A14 ALA 109 HB3 0.00 -0.02 0.00 -0.04 1.41 1.36 1ni7A14 GLN 110 H 0.00 0.51 -0.16 -0.55 8.47 8.28 1ni7A14 GLN 110 HA 0.00 0.05 0.90 -0.75 4.36 4.56 1ni7A14 GLN 110 HB2 0.01 -0.08 0.03 -0.04 2.15 2.06 1ni7A14 GLN 110 HB3 0.01 0.17 0.10 -0.04 2.02 2.26 1ni7A14 GLN 110 HG2 -0.00 0.03 0.05 -0.04 2.40 2.44 1ni7A14 GLN 110 HG3 0.00 -0.06 -0.56 -0.04 2.39 1.74 1ni7A14 GLN 110 HE21 0.01 -0.06 -0.08 -0.04 6.97 6.81 1ni7A14 GLN 110 HE22 0.02 0.00 0.00 -0.04 7.69 7.68 1ni7A14 SER 111 H 0.00 0.12 0.10 -0.55 8.46 8.14 1ni7A14 SER 111 HA -0.01 0.23 0.54 -0.75 4.49 4.50 1ni7A14 SER 111 HB2 0.00 -0.15 0.04 -0.04 3.95 3.80 1ni7A14 SER 111 HB3 -0.00 0.12 0.07 -0.04 3.93 4.08 1ni7A14 PRO 112 HA 0.04 0.16 0.54 -0.51 4.44 4.67 1ni7A14 PRO 112 HB2 0.07 -0.02 -0.01 -0.04 2.28 2.27 1ni7A14 PRO 112 HB3 -0.01 0.14 0.04 -0.04 2.02 2.15 1ni7A14 PRO 112 HG2 -0.03 -0.07 0.10 -0.04 2.03 1.99 1ni7A14 PRO 112 HG3 -0.07 0.15 0.09 -0.04 2.03 2.16 1ni7A14 PRO 112 HD2 -0.02 -0.07 0.27 -0.04 3.68 3.82 1ni7A14 PRO 112 HD3 -0.02 0.71 0.46 -0.04 3.65 4.75 1ni7A14 LEU 113 H 0.03 0.23 -0.02 -0.55 8.37 8.07 1ni7A14 LEU 113 HA 0.20 0.05 0.35 -0.75 4.35 4.20 1ni7A14 LEU 113 HB2 -0.01 0.05 -0.04 -0.04 1.64 1.60 1ni7A14 LEU 113 HB3 -0.07 -0.02 0.01 -0.04 1.64 1.52 1ni7A14 LEU 113 HG -0.04 0.04 0.07 -0.04 1.64 1.67 1ni7A14 LEU 113 HD13 -0.08 0.01 -0.05 -0.04 0.93 0.78 1ni7A14 LEU 113 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.65 1ni7A14 ALA 114 H 0.05 0.14 -0.63 -0.55 8.40 7.41 1ni7A14 ALA 114 HA 0.03 0.02 0.27 -0.75 4.34 3.91 1ni7A14 ALA 114 HB3 0.02 0.11 0.03 -0.04 1.41 1.53 1ni7A14 LEU 115 H 0.07 0.39 -0.36 -0.55 8.37 7.92 1ni7A14 LEU 115 HA -0.01 0.04 0.35 -0.75 4.35 3.98 1ni7A14 LEU 115 HB2 -0.01 0.15 0.18 -0.04 1.64 1.93 1ni7A14 LEU 115 HB3 -0.17 -0.02 0.06 -0.04 1.64 1.46 1ni7A14 LEU 115 HG -0.04 -0.04 0.05 -0.04 1.64 1.57 1ni7A14 LEU 115 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 1ni7A14 LEU 115 HD23 -0.14 -0.00 -0.09 -0.04 0.89 0.61 1ni7A14 PHE 116 H 0.26 0.29 -0.14 -0.55 8.34 8.20 1ni7A14 PHE 116 HA -0.04 0.03 0.32 -0.75 4.62 4.17 1ni7A14 PHE 116 HB2 -0.03 0.30 0.16 -0.04 3.15 3.54 1ni7A14 PHE 116 HB3 -0.02 -0.15 -0.05 -0.04 3.06 2.81 1ni7A14 PHE 116 HD2 -0.02 0.02 -0.01 -0.04 7.28 7.23 1ni7A14 PHE 116 HE2 -0.04 -0.02 -0.12 -0.04 7.38 7.16 1ni7A14 PHE 116 HZ -0.04 0.14 -0.12 -0.04 7.32 7.25 1ni7A14 ASP 117 H 0.13 0.55 -0.19 -0.55 8.40 8.34 1ni7A14 ASP 117 HA 0.00 -0.22 0.35 -0.75 4.63 4.01 1ni7A14 ASP 117 HB2 0.02 -0.02 0.04 -0.04 2.71 2.71 1ni7A14 ASP 117 HB3 0.00 0.16 0.03 -0.04 2.70 2.85 1ni7A14 GLU 118 H 0.01 0.71 -0.13 -0.55 8.60 8.65 1ni7A14 GLU 118 HA -0.02 0.01 0.42 -0.75 4.29 3.94 1ni7A14 GLU 118 HB2 -0.01 0.04 0.23 -0.04 2.09 2.31 1ni7A14 GLU 118 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.88 1ni7A14 GLU 118 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.26 1ni7A14 GLU 118 HG3 -0.00 -0.06 -0.09 -0.04 2.34 2.15 1ni7A14 LEU 119 H -0.08 0.75 0.04 -0.55 8.37 8.52 1ni7A14 LEU 119 HA -0.13 0.09 0.43 -0.75 4.35 3.98 1ni7A14 LEU 119 HB2 -0.23 -0.03 0.02 -0.04 1.64 1.36 1ni7A14 LEU 119 HB3 -0.73 -0.04 -0.03 -0.04 1.64 0.80 1ni7A14 LEU 119 HG -0.05 0.02 -0.03 -0.04 1.64 1.55 1ni7A14 LEU 119 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.77 1ni7A14 LEU 119 HD23 0.18 -0.00 -0.11 -0.04 0.89 0.91 1ni7A14 GLY 120 H -0.09 0.14 -0.74 -0.55 8.43 7.20 1ni7A14 GLY 120 HA2 -0.10 0.08 0.22 -0.51 4.01 3.71 1ni7A14 GLY 120 HA3 -0.09 0.14 0.59 -0.51 4.01 4.14 1ni7A14 LEU 121 H -0.00 1.04 0.17 -0.55 8.37 9.03 1ni7A14 LEU 121 HA 0.30 0.14 0.57 -0.75 4.35 4.61 1ni7A14 LEU 121 HB2 0.29 -0.12 -0.01 -0.04 1.64 1.76 1ni7A14 LEU 121 HB3 0.24 -0.06 -0.03 -0.04 1.64 1.75 1ni7A14 LEU 121 HG -0.12 0.17 0.02 -0.04 1.64 1.67 1ni7A14 LEU 121 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.69 1ni7A14 LEU 121 HD23 -0.22 0.03 -0.28 -0.04 0.89 0.38 1ni7A14 ARG 122 H 0.06 0.18 -0.30 -0.55 8.46 7.84 1ni7A14 ARG 122 HA 0.08 0.07 0.51 -0.75 4.34 4.24 1ni7A14 ARG 122 HB2 0.02 -0.05 -0.05 -0.04 1.90 1.78 1ni7A14 ARG 122 HB3 -0.02 0.07 -0.01 -0.04 1.80 1.80 1ni7A14 ARG 122 HG2 -0.05 0.09 0.04 -0.04 1.67 1.70 1ni7A14 ARG 122 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.56 1ni7A14 ARG 122 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.10 1ni7A14 ARG 122 HD3 -0.06 -0.05 -0.05 -0.04 3.22 3.02 1ni7A14 ALA 123 H -0.27 0.24 -1.20 -0.55 8.40 6.63 1ni7A14 ALA 123 HA -0.39 0.10 0.25 -0.75 4.34 3.54 1ni7A14 ALA 123 HB3 -1.45 0.06 0.01 -0.04 1.41 -0.02 1ni7A14 GLN 124 H -1.27 0.02 -0.16 -0.55 8.47 6.52 1ni7A14 GLN 124 HA -0.24 0.27 0.54 -0.75 4.36 4.17 1ni7A14 GLN 124 HB2 -0.54 -0.04 -0.26 -0.04 2.15 1.27 1ni7A14 GLN 124 HB3 -0.24 -0.07 0.03 -0.04 2.02 1.71 1ni7A14 GLN 124 HG2 -0.09 -0.05 0.06 -0.04 2.40 2.28 1ni7A14 GLN 124 HG3 -0.17 0.16 0.13 -0.04 2.39 2.46 1ni7A14 GLN 124 HE21 -0.20 0.11 -0.07 -0.04 6.97 6.77 1ni7A14 GLN 124 HE22 -0.10 -0.02 -0.02 -0.04 7.69 7.50 1ni7A14 LEU 125 H -0.04 0.06 -0.19 -0.55 8.37 7.65 1ni7A14 LEU 125 HA 0.54 -0.03 0.33 -0.75 4.35 4.43 1ni7A14 LEU 125 HB2 0.35 -0.04 0.05 -0.04 1.64 1.96 1ni7A14 LEU 125 HB3 0.30 0.07 0.10 -0.04 1.64 2.06 1ni7A14 LEU 125 HG 0.06 0.05 -0.20 -0.04 1.64 1.50 1ni7A14 LEU 125 HD13 0.08 -0.03 -0.28 -0.04 0.93 0.65 1ni7A14 LEU 125 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1ni7A14 SER 126 H 0.21 0.04 0.16 -0.55 8.46 8.32 1ni7A14 SER 126 HA 0.07 0.14 0.41 -0.75 4.49 4.36 1ni7A14 SER 126 HB2 0.10 0.02 0.20 -0.04 3.95 4.22 1ni7A14 SER 126 HB3 0.05 -0.33 0.08 -0.04 3.93 3.69 1ni7A14 ALA 127 H 0.02 0.17 0.21 -0.55 8.40 8.25 1ni7A14 ALA 127 HA 0.00 0.19 0.43 -0.75 4.34 4.21 1ni7A14 ALA 127 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1ni7A14 SER 128 H 0.02 -0.01 -0.22 -0.55 8.46 7.70 1ni7A14 SER 128 HA 0.00 0.21 0.53 -0.75 4.49 4.48 1ni7A14 SER 128 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 1ni7A14 SER 128 HB3 0.02 -0.09 0.10 -0.04 3.93 3.92 1ni7A14 ARG 129 H 0.03 0.03 -0.06 -0.55 8.46 7.91 1ni7A14 ARG 129 HA 0.01 0.15 0.34 -0.75 4.34 4.08 1ni7A14 ARG 129 HB2 0.07 0.02 0.06 -0.04 1.90 2.01 1ni7A14 ARG 129 HB3 0.04 -0.02 0.01 -0.04 1.80 1.79 1ni7A14 ARG 129 HG2 0.03 0.10 0.09 -0.04 1.67 1.86 1ni7A14 ARG 129 HG3 0.04 -0.04 0.10 -0.04 1.67 1.73 1ni7A14 ARG 129 HD2 0.07 0.04 0.05 -0.04 3.22 3.34 1ni7A14 ARG 129 HD3 0.11 -0.05 0.07 -0.04 3.22 3.31 1ni7A14 SER 130 H 0.01 0.34 -0.85 -0.55 8.46 7.42 1ni7A14 SER 130 HA -0.02 -0.07 0.27 -0.75 4.49 3.91 1ni7A14 SER 130 HB2 -0.00 0.19 0.01 -0.04 3.95 4.11 1ni7A14 SER 130 HB3 -0.02 0.19 -0.04 -0.04 3.93 4.02 1ni7A14 GLN 131 H -0.02 0.79 -0.34 -0.55 8.47 8.36 1ni7A14 GLN 131 HA -0.03 0.02 0.36 -0.75 4.36 3.95 1ni7A14 GLN 131 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.15 1ni7A14 GLN 131 HB3 -0.02 0.06 0.16 -0.04 2.02 2.18 1ni7A14 GLN 131 HG2 -0.01 -0.02 -0.04 -0.04 2.40 2.28 1ni7A14 GLN 131 HG3 -0.02 -0.05 -0.14 -0.04 2.39 2.15 1ni7A14 GLN 131 HE21 -0.02 -0.02 -0.08 -0.04 6.97 6.81 1ni7A14 GLN 131 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.57 1ni7A14 GLY 132 H -0.03 0.79 -0.39 -0.55 8.43 8.25 1ni7A14 GLY 132 HA2 -0.04 0.25 0.69 -0.51 4.01 4.40 1ni7A14 GLY 132 HA3 -0.04 0.02 0.41 -0.51 4.01 3.89 1ni7A14 LEU 133 H -0.09 0.26 0.06 -0.55 8.37 8.06 1ni7A14 LEU 133 HA -0.20 0.02 0.34 -0.75 4.35 3.75 1ni7A14 LEU 133 HB2 -0.15 0.03 0.13 -0.04 1.64 1.60 1ni7A14 LEU 133 HB3 -0.23 0.06 -0.04 -0.04 1.64 1.39 1ni7A14 LEU 133 HG -0.44 -0.02 -0.01 -0.04 1.64 1.13 1ni7A14 LEU 133 HD13 -0.25 -0.00 -0.08 -0.04 0.93 0.56 1ni7A14 LEU 133 HD23 -1.21 0.00 -0.04 -0.04 0.89 -0.40 1ni7A14 ASN 134 H -0.08 0.46 -0.41 -0.55 8.53 7.95 1ni7A14 ASN 134 HA -0.08 0.02 0.43 -0.75 4.76 4.37 1ni7A14 ASN 134 HB2 -0.05 0.11 0.05 -0.04 2.88 2.94 1ni7A14 ASN 134 HB3 -0.05 0.00 -0.05 -0.04 2.79 2.65 1ni7A14 ASN 134 HD21 -0.04 0.02 -0.02 -0.04 7.03 6.95 1ni7A14 ASN 134 HD22 -0.04 -0.00 -0.03 -0.04 7.74 7.63 1ni7A14 ALA 135 H -0.06 0.28 -0.35 -0.55 8.40 7.73 1ni7A14 ALA 135 HA -0.04 0.01 0.46 -0.75 4.34 4.02 1ni7A14 ALA 135 HB3 -0.04 0.05 0.24 -0.04 1.41 1.62 1ni7A14 LEU 136 H -0.07 0.59 -0.06 -0.55 8.37 8.29 1ni7A14 LEU 136 HA -0.02 0.04 0.36 -0.75 4.35 3.97 1ni7A14 LEU 136 HB2 -0.08 0.04 0.06 -0.04 1.64 1.62 1ni7A14 LEU 136 HB3 -0.04 0.01 -0.08 -0.04 1.64 1.49 1ni7A14 LEU 136 HG -0.03 -0.04 -0.07 -0.04 1.64 1.46 1ni7A14 LEU 136 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.79 1ni7A14 LEU 136 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1ni7A14 SER 137 H -0.08 0.38 -0.39 -0.55 8.46 7.83 1ni7A14 SER 137 HA -0.08 0.03 0.40 -0.75 4.49 4.08 1ni7A14 SER 137 HB2 -0.10 0.17 0.20 -0.04 3.95 4.17 1ni7A14 SER 137 HB3 -0.06 0.08 0.19 -0.04 3.93 4.10 1ni7A14 GLU 138 H -0.04 0.76 0.04 -0.55 8.60 8.81 1ni7A14 GLU 138 HA -0.03 -0.03 0.38 -0.75 4.29 3.85 1ni7A14 GLU 138 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.05 1ni7A14 GLU 138 HB3 -0.03 0.02 0.14 -0.04 1.99 2.08 1ni7A14 GLU 138 HG2 -0.03 0.14 0.33 -0.04 2.34 2.74 1ni7A14 GLU 138 HG3 -0.02 0.10 -0.02 -0.04 2.34 2.36 1ni7A14 ALA 139 H -0.02 0.32 -0.80 -0.55 8.40 7.36 1ni7A14 ALA 139 HA 0.04 -0.00 0.34 -0.75 4.34 3.96 1ni7A14 ALA 139 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 1ni7A14 ILE 140 H -0.05 0.54 -0.07 -0.55 8.25 8.12 1ni7A14 ILE 140 HA 0.14 0.04 0.50 -0.75 4.18 4.10 1ni7A14 ILE 140 HB -0.22 0.12 0.14 -0.04 1.89 1.89 1ni7A14 ILE 140 HG12 -0.40 -0.06 -0.02 -0.04 1.49 0.97 1ni7A14 ILE 140 HG13 -0.17 0.21 0.10 -0.04 1.21 1.31 1ni7A14 ILE 140 HG23 -0.85 -0.02 -0.01 -0.04 0.93 0.01 1ni7A14 ILE 140 HD13 -0.53 -0.01 -0.04 -0.04 0.88 0.25 1ni7A14 ILE 141 H -0.04 0.41 -0.15 -0.55 8.25 7.92 1ni7A14 ILE 141 HA -0.02 0.04 0.45 -0.75 4.18 3.90 1ni7A14 ILE 141 HB -0.02 0.06 0.21 -0.04 1.89 2.11 1ni7A14 ILE 141 HG12 -0.04 0.12 -0.17 -0.04 1.49 1.36 1ni7A14 ILE 141 HG13 -0.03 -0.01 -0.04 -0.04 1.21 1.09 1ni7A14 ILE 141 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.80 1ni7A14 ILE 141 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 1ni7A14 ALA 142 H 0.01 1.04 0.08 -0.55 8.40 8.98 1ni7A14 ALA 142 HA 0.02 -0.03 0.33 -0.75 4.34 3.91 1ni7A14 ALA 142 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 1ni7A14 ALA 143 H 0.02 0.21 -0.87 -0.55 8.40 7.22 1ni7A14 ALA 143 HA -0.01 0.06 0.52 -0.75 4.34 4.16 1ni7A14 ALA 143 HB3 -0.33 0.01 0.11 -0.04 1.41 1.16 1ni7A14 THR 144 H 0.00 0.72 0.16 -0.55 8.28 8.61 1ni7A14 THR 144 HA -0.01 -0.07 0.53 -0.75 4.39 4.08 1ni7A14 THR 144 HB 0.02 -0.09 -0.07 -0.04 4.32 4.14 1ni7A14 THR 144 HG23 0.06 -0.04 0.10 -0.04 1.22 1.31 1ni7A14 LYS 145 H 0.00 1.08 0.08 -0.55 8.42 9.03 1ni7A14 LYS 145 HA 0.01 -0.03 0.31 -0.75 4.32 3.86 1ni7A14 LYS 145 HB2 0.01 -0.05 0.05 -0.04 1.87 1.83 1ni7A14 LYS 145 HB3 0.00 0.07 0.00 -0.04 1.79 1.82 1ni7A14 LYS 145 HG2 0.01 0.18 0.03 -0.04 1.46 1.64 1ni7A14 LYS 145 HG3 0.01 0.01 -0.42 -0.04 1.46 1.02 1ni7A14 LYS 145 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1ni7A14 LYS 145 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 1ni7A14 LYS 145 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 1ni7A14 LYS 145 HE3 0.00 0.03 -0.31 -0.04 2.99 2.67 1ni7A14 GLN 146 H 0.01 0.24 -0.95 -0.55 8.47 7.23 1ni7A14 GLN 146 HA 0.02 0.03 0.51 -0.75 4.36 4.16 1ni7A14 GLN 146 HB2 0.04 0.23 0.23 -0.04 2.15 2.60 1ni7A14 GLN 146 HB3 0.05 -0.04 0.01 -0.04 2.02 2.00 1ni7A14 GLN 146 HG2 0.03 -0.07 0.06 -0.04 2.40 2.38 1ni7A14 GLN 146 HG3 0.05 0.08 0.06 -0.04 2.39 2.53 1ni7A14 GLN 146 HE21 0.03 -0.02 0.02 -0.04 6.97 6.96 1ni7A14 GLN 146 HE22 0.04 -0.02 0.01 -0.04 7.69 7.67 1ni7A14 VAL 147 H 0.00 0.38 0.10 -0.55 8.24 8.17 1ni7A14 VAL 147 HA 0.02 0.06 0.44 -0.75 4.13 3.89 1ni7A14 VAL 147 HB -0.00 -0.04 0.18 -0.04 2.12 2.22 1ni7A14 VAL 147 HG13 0.01 -0.03 0.04 -0.04 0.97 0.96 1ni7A14 VAL 147 HG23 -0.01 0.06 0.08 -0.04 0.95 1.04 1ni7A14 LEU 148 H 0.01 0.88 -0.14 -0.55 8.37 8.57 1ni7A14 LEU 148 HA 0.01 -0.03 0.39 -0.75 4.35 3.97 1ni7A14 LEU 148 HB2 0.01 0.07 0.00 -0.04 1.64 1.68 1ni7A14 LEU 148 HB3 0.01 0.00 -0.09 -0.04 1.64 1.52 1ni7A14 LEU 148 HG 0.01 -0.08 -0.14 -0.04 1.64 1.39 1ni7A14 LEU 148 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.78 1ni7A14 LEU 148 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 1ni7A14 GLU 149 H 0.01 0.47 -0.27 -0.55 8.60 8.27 1ni7A14 GLU 149 HA 0.01 -0.01 0.20 -0.75 4.29 3.73 1ni7A14 GLU 149 HB2 0.01 0.34 0.21 -0.04 2.09 2.61 1ni7A14 GLU 149 HB3 0.01 -0.03 0.09 -0.04 1.99 2.03 1ni7A14 GLU 149 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 1ni7A14 GLU 149 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32