============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 1 0.900 71.011 53.072 16.201 -99.200 -91.000 TRP 11 1.040 73.463 35.863 13.739 -99.200 -91.000 TRP6 11 1.020 75.486 36.344 14.878 -99.200 -91.000 HIS 13 0.900 74.651 34.736 4.447 -99.200 -91.000 TYR 17 0.840 83.934 32.242 7.710 -99.200 -91.000 HIS 24 0.900 86.590 22.828 7.478 -99.200 -91.000 PHE 30 1.000 82.902 36.957 15.048 -99.200 -91.000 TYR 65 0.840 98.331 17.453 4.522 -99.200 -91.000 PHE 78 1.000 105.051 30.764 4.530 -99.200 -91.000 HIS 81 0.900 107.902 23.209 17.804 -99.200 -91.000 HIS 82 0.900 107.050 30.116 18.685 -99.200 -91.000 HIS 83 0.900 111.482 26.698 22.789 -99.200 -91.000 PHE 92 1.000 107.299 20.059 12.967 -99.200 -91.000 TRP 97 1.040 106.323 20.971 6.755 -99.200 -91.000 TRP6 97 1.020 107.335 22.675 8.053 -99.200 -91.000 PHE 99 1.000 105.719 26.220 3.831 -99.200 -91.000 TYR 102 0.840 95.919 33.963 5.459 -99.200 -91.000 TYR 111 0.840 103.181 28.718 -3.653 -99.200 -91.000 PHE 120 1.000 118.856 24.108 1.682 -99.200 -91.000 TYR 121 0.840 114.954 26.091 4.493 -99.200 -91.000 TYR 122 0.840 112.221 18.470 7.343 -99.200 -91.000 TRP 125 1.040 115.922 24.371 10.341 -99.200 -91.000 TRP6 125 1.020 113.708 23.776 9.806 -99.200 -91.000 TRP 129 1.040 119.796 20.293 18.758 -99.200 -91.000 TRP6 129 1.020 120.844 18.272 19.383 -99.200 -91.000 TYR 130 0.840 126.672 16.329 16.228 -99.200 -91.000 HIS 134 0.900 124.808 18.567 20.656 -99.200 -91.000 TYR 146 0.840 113.323 25.669 0.132 -99.200 -91.000 HIS 150 0.900 113.030 24.669 -3.773 -99.200 -91.000 TYR 155 0.840 92.853 30.384 -3.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ni0B1 HIS 3 HA -0.00 -0.02 0.24 -0.75 4.63 4.10 1ni0B1 HIS 3 HB2 -0.00 0.05 0.13 -0.04 3.26 3.40 1ni0B1 HIS 3 HB3 -0.00 -0.17 0.11 -0.04 3.20 3.09 1ni0B1 HIS 3 HD2 -0.00 0.00 0.06 -0.04 6.97 6.98 1ni0B1 HIS 3 HE1 -0.01 0.03 0.02 -0.04 7.75 7.74 1ni0B1 PRO 4 HA 0.04 0.12 0.54 -0.51 4.44 4.62 1ni0B1 PRO 4 HB2 0.03 0.01 0.03 -0.04 2.28 2.30 1ni0B1 PRO 4 HB3 0.03 0.06 0.10 -0.04 2.02 2.16 1ni0B1 PRO 4 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 1ni0B1 PRO 4 HG3 0.03 0.09 0.06 -0.04 2.03 2.17 1ni0B1 PRO 4 HD2 0.07 0.03 0.21 -0.04 3.68 3.95 1ni0B1 PRO 4 HD3 0.08 0.34 0.19 -0.04 3.65 4.22 1ni0B1 ASP 5 H 0.03 0.19 -0.08 -0.55 8.40 7.99 1ni0B1 ASP 5 HA 0.01 0.12 0.54 -0.75 4.63 4.55 1ni0B1 ASP 5 HB2 -0.04 0.01 0.03 -0.04 2.71 2.68 1ni0B1 ASP 5 HB3 -0.02 0.04 0.02 -0.04 2.70 2.71 1ni0B1 LEU 6 H 0.02 0.15 -0.36 -0.55 8.37 7.63 1ni0B1 LEU 6 HA -0.01 0.08 0.42 -0.75 4.35 4.07 1ni0B1 LEU 6 HB2 -0.02 -0.05 0.08 -0.04 1.64 1.62 1ni0B1 LEU 6 HB3 0.06 0.20 0.05 -0.04 1.64 1.91 1ni0B1 LEU 6 HG -0.03 -0.02 0.05 -0.04 1.64 1.59 1ni0B1 LEU 6 HD13 0.07 0.01 0.01 -0.04 0.93 0.98 1ni0B1 LEU 6 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 1ni0B1 ASN 7 H 0.04 0.21 -0.35 -0.55 8.53 7.89 1ni0B1 ASN 7 HA 0.03 0.06 0.39 -0.75 4.76 4.49 1ni0B1 ASN 7 HB2 0.03 0.18 0.16 -0.04 2.88 3.20 1ni0B1 ASN 7 HB3 0.03 -0.01 0.05 -0.04 2.79 2.82 1ni0B1 ASN 7 HD21 0.04 0.05 0.01 -0.04 7.03 7.08 1ni0B1 ASN 7 HD22 0.03 -0.09 -0.08 -0.04 7.74 7.56 1ni0B1 LYS 8 H 0.03 0.36 -0.18 -0.55 8.42 8.08 1ni0B1 LYS 8 HA 0.05 0.04 0.42 -0.75 4.32 4.07 1ni0B1 LYS 8 HB2 0.03 0.10 0.18 -0.04 1.87 2.13 1ni0B1 LYS 8 HB3 0.03 0.06 0.04 -0.04 1.79 1.89 1ni0B1 LYS 8 HG2 0.03 -0.01 -0.00 -0.04 1.46 1.44 1ni0B1 LYS 8 HG3 0.04 -0.03 0.09 -0.04 1.46 1.52 1ni0B1 LYS 8 HD2 0.02 0.00 0.01 -0.04 1.69 1.67 1ni0B1 LYS 8 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1ni0B1 LYS 8 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1ni0B1 LYS 8 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1ni0B1 LEU 9 H 0.04 0.34 -0.48 -0.55 8.37 7.72 1ni0B1 LEU 9 HA 0.11 -0.01 0.37 -0.75 4.35 4.07 1ni0B1 LEU 9 HB2 0.04 -0.01 0.12 -0.04 1.64 1.75 1ni0B1 LEU 9 HB3 0.03 0.31 0.20 -0.04 1.64 2.13 1ni0B1 LEU 9 HG 0.07 -0.01 -0.36 -0.04 1.64 1.30 1ni0B1 LEU 9 HD13 0.17 -0.02 0.04 -0.04 0.93 1.07 1ni0B1 LEU 9 HD23 -0.06 -0.00 -0.00 -0.04 0.89 0.79 1ni0B1 LEU 10 H 0.06 0.38 -0.18 -0.55 8.37 8.08 1ni0B1 LEU 10 HA 0.13 0.03 0.52 -0.75 4.35 4.28 1ni0B1 LEU 10 HB2 0.02 -0.01 0.11 -0.04 1.64 1.72 1ni0B1 LEU 10 HB3 0.05 0.12 0.12 -0.04 1.64 1.88 1ni0B1 LEU 10 HG 0.07 0.02 -0.18 -0.04 1.64 1.51 1ni0B1 LEU 10 HD13 0.05 -0.01 0.09 -0.04 0.93 1.02 1ni0B1 LEU 10 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 1ni0B1 GLU 11 H 0.09 0.34 -0.21 -0.55 8.60 8.27 1ni0B1 GLU 11 HA 0.09 0.07 0.56 -0.75 4.29 4.26 1ni0B1 GLU 11 HB2 0.06 -0.01 0.09 -0.04 2.09 2.19 1ni0B1 GLU 11 HB3 0.07 0.08 0.18 -0.04 1.99 2.28 1ni0B1 GLU 11 HG2 0.09 0.00 -0.14 -0.04 2.34 2.25 1ni0B1 GLU 11 HG3 0.07 -0.03 0.05 -0.04 2.34 2.39 1ni0B1 LEU 12 H 0.14 0.37 -0.21 -0.55 8.37 8.13 1ni0B1 LEU 12 HA 0.22 0.09 0.66 -0.75 4.35 4.57 1ni0B1 LEU 12 HB2 0.14 0.11 0.12 -0.04 1.64 1.98 1ni0B1 LEU 12 HB3 0.11 -0.10 0.03 -0.04 1.64 1.63 1ni0B1 LEU 12 HG 0.08 0.09 0.02 -0.04 1.64 1.79 1ni0B1 LEU 12 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.84 1ni0B1 LEU 12 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1ni0B1 TRP 13 H 0.31 0.41 -0.06 -0.55 7.97 8.08 1ni0B1 TRP 13 HA 0.05 -0.07 0.35 -0.75 4.62 4.20 1ni0B1 TRP 13 HB2 0.02 0.16 0.19 -0.04 3.23 3.57 1ni0B1 TRP 13 HB3 0.00 0.12 0.12 -0.04 3.23 3.43 1ni0B1 TRP 13 HD1 -0.00 0.05 -0.12 -0.04 7.22 7.10 1ni0B1 TRP 13 HE1 0.01 0.02 -0.03 -0.04 10.20 10.15 1ni0B1 TRP 13 HE3 0.06 0.06 0.04 -0.04 7.59 7.71 1ni0B1 TRP 13 HZ2 0.05 0.02 -0.01 -0.04 7.44 7.46 1ni0B1 TRP 13 HZ3 0.15 -0.00 -0.01 -0.04 7.13 7.23 1ni0B1 TRP 13 HH2 0.15 -0.00 -0.02 -0.04 7.19 7.27 1ni0B1 PRO 14 HA -0.23 0.03 0.43 -0.51 4.44 4.16 1ni0B1 PRO 14 HB2 -0.57 0.04 0.02 -0.04 2.28 1.73 1ni0B1 PRO 14 HB3 -0.19 0.02 0.06 -0.04 2.02 1.87 1ni0B1 PRO 14 HG2 -0.03 0.09 0.04 -0.04 2.03 2.09 1ni0B1 PRO 14 HG3 0.05 0.01 0.05 -0.04 2.03 2.09 1ni0B1 PRO 14 HD2 0.00 0.22 -0.43 -0.04 3.68 3.43 1ni0B1 PRO 14 HD3 0.20 0.21 -0.01 -0.04 3.65 4.01 1ni0B1 HIS 15 H -0.48 0.36 -0.16 -0.55 8.41 7.59 1ni0B1 HIS 15 HA -0.08 0.03 0.53 -0.75 4.63 4.36 1ni0B1 HIS 15 HB2 -0.08 0.13 0.13 -0.04 3.26 3.40 1ni0B1 HIS 15 HB3 -0.08 -0.03 0.07 -0.04 3.20 3.12 1ni0B1 HIS 15 HD2 -0.01 0.10 0.17 -0.04 6.97 7.18 1ni0B1 HIS 15 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.69 1ni0B1 ILE 16 H -0.22 0.43 -0.13 -0.55 8.25 7.78 1ni0B1 ILE 16 HA -0.11 0.01 0.35 -0.75 4.18 3.67 1ni0B1 ILE 16 HB -1.03 0.12 0.17 -0.04 1.89 1.11 1ni0B1 ILE 16 HG12 -0.06 0.27 -0.21 -0.04 1.49 1.46 1ni0B1 ILE 16 HG13 0.10 -0.02 -0.09 -0.04 1.21 1.15 1ni0B1 ILE 16 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1ni0B1 ILE 16 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.82 1ni0B1 GLN 17 H -0.81 0.73 -0.05 -0.55 8.47 7.79 1ni0B1 GLN 17 HA -0.38 -0.04 0.38 -0.75 4.36 3.57 1ni0B1 GLN 17 HB2 -0.80 0.00 0.10 -0.04 2.15 1.41 1ni0B1 GLN 17 HB3 -0.36 0.12 0.12 -0.04 2.02 1.87 1ni0B1 GLN 17 HG2 0.02 0.01 -0.01 -0.04 2.40 2.37 1ni0B1 GLN 17 HG3 -0.09 -0.01 -0.13 -0.04 2.39 2.13 1ni0B1 GLN 17 HE21 -0.01 0.00 0.01 -0.04 6.97 6.94 1ni0B1 GLN 17 HE22 -0.09 -0.07 0.11 -0.04 7.69 7.61 1ni0B1 GLU 18 H -0.19 0.57 -0.14 -0.55 8.60 8.29 1ni0B1 GLU 18 HA -0.07 0.01 0.41 -0.75 4.29 3.90 1ni0B1 GLU 18 HB2 -0.08 0.13 0.17 -0.04 2.09 2.28 1ni0B1 GLU 18 HB3 0.01 0.03 0.13 -0.04 1.99 2.12 1ni0B1 GLU 18 HG2 -0.00 -0.04 -0.03 -0.04 2.34 2.23 1ni0B1 GLU 18 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1ni0B1 TYR 19 H 0.04 0.65 -0.12 -0.55 8.29 8.31 1ni0B1 TYR 19 HA -0.09 0.00 0.37 -0.75 4.56 4.09 1ni0B1 TYR 19 HB2 -0.09 0.17 0.19 -0.04 3.06 3.29 1ni0B1 TYR 19 HB3 -0.16 0.09 0.16 -0.04 2.98 3.03 1ni0B1 TYR 19 HD2 -0.10 -0.02 -0.01 -0.04 7.15 6.98 1ni0B1 TYR 19 HE2 -0.06 -0.00 0.02 -0.04 6.85 6.76 1ni0B1 GLN 20 H -0.12 0.58 -0.09 -0.55 8.47 8.29 1ni0B1 GLN 20 HA -0.24 -0.11 0.44 -0.75 4.36 3.69 1ni0B1 GLN 20 HB2 -0.26 -0.09 0.11 -0.04 2.15 1.87 1ni0B1 GLN 20 HB3 -0.17 0.19 0.19 -0.04 2.02 2.19 1ni0B1 GLN 20 HG2 -0.09 -0.03 0.00 -0.04 2.40 2.25 1ni0B1 GLN 20 HG3 -0.09 0.08 -0.24 -0.04 2.39 2.09 1ni0B1 GLN 20 HE21 -0.08 0.29 0.03 -0.04 6.97 7.16 1ni0B1 GLN 20 HE22 -0.06 0.03 0.00 -0.04 7.69 7.62 1ni0B1 ASP 21 H -0.10 0.64 -0.14 -0.55 8.40 8.25 1ni0B1 ASP 21 HA -0.06 -0.03 0.43 -0.75 4.63 4.21 1ni0B1 ASP 21 HB2 -0.05 0.12 0.25 -0.04 2.71 2.99 1ni0B1 ASP 21 HB3 -0.03 -0.06 0.06 -0.04 2.70 2.63 1ni0B1 LEU 22 H -0.09 0.65 -0.05 -0.55 8.37 8.34 1ni0B1 LEU 22 HA 0.02 0.01 0.41 -0.75 4.35 4.03 1ni0B1 LEU 22 HB2 -0.17 0.10 0.16 -0.04 1.64 1.69 1ni0B1 LEU 22 HB3 -0.14 -0.02 -0.01 -0.04 1.64 1.43 1ni0B1 LEU 22 HG -0.01 0.02 -0.01 -0.04 1.64 1.60 1ni0B1 LEU 22 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 1ni0B1 LEU 22 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.88 1ni0B1 ALA 23 H -0.22 0.46 -0.28 -0.55 8.40 7.82 1ni0B1 ALA 23 HA -0.19 -0.04 0.27 -0.75 4.34 3.62 1ni0B1 ALA 23 HB3 -0.23 0.02 0.02 -0.04 1.41 1.18 1ni0B1 LEU 24 H -0.08 0.45 -0.07 -0.55 8.37 8.12 1ni0B1 LEU 24 HA -0.04 0.12 0.38 -0.75 4.35 4.06 1ni0B1 LEU 24 HB2 -0.04 0.11 0.19 -0.04 1.64 1.87 1ni0B1 LEU 24 HB3 -0.03 -0.05 -0.02 -0.04 1.64 1.50 1ni0B1 LEU 24 HG -0.05 0.05 0.07 -0.04 1.64 1.67 1ni0B1 LEU 24 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.85 1ni0B1 LEU 24 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.83 1ni0B1 LYS 25 H -0.01 0.46 -0.11 -0.55 8.42 8.21 1ni0B1 LYS 25 HA -0.05 -0.00 0.34 -0.75 4.32 3.85 1ni0B1 LYS 25 HB2 0.01 0.08 0.10 -0.04 1.87 2.03 1ni0B1 LYS 25 HB3 -0.09 -0.04 0.11 -0.04 1.79 1.73 1ni0B1 LYS 25 HG2 -0.02 0.09 0.04 -0.04 1.46 1.53 1ni0B1 LYS 25 HG3 -0.03 -0.06 0.03 -0.04 1.46 1.35 1ni0B1 LYS 25 HD2 -0.03 -0.14 -0.17 -0.04 1.69 1.31 1ni0B1 LYS 25 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 1ni0B1 LYS 25 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.86 1ni0B1 LYS 25 HE3 -0.05 0.04 0.03 -0.04 2.99 2.98 1ni0B1 HIS 26 H 0.09 0.36 -0.69 -0.55 8.41 7.62 1ni0B1 HIS 26 HA -0.05 0.19 0.89 -0.75 4.63 4.91 1ni0B1 HIS 26 HB2 -0.10 0.02 0.08 -0.04 3.26 3.23 1ni0B1 HIS 26 HB3 -0.07 -0.09 0.20 -0.04 3.20 3.19 1ni0B1 HIS 26 HD2 -0.08 0.20 -0.04 -0.04 6.97 7.00 1ni0B1 HIS 26 HE1 -0.05 0.01 -0.12 -0.04 7.75 7.54 1ni0B1 GLY 27 H -0.01 0.69 -0.12 -0.55 8.43 8.45 1ni0B1 GLY 27 HA2 -0.02 -0.00 0.31 -0.51 4.01 3.79 1ni0B1 GLY 27 HA3 -0.01 0.14 0.66 -0.51 4.01 4.30 1ni0B1 ILE 28 H -0.03 0.68 -0.10 -0.55 8.25 8.25 1ni0B1 ILE 28 HA -0.04 0.09 0.68 -0.75 4.18 4.15 1ni0B1 ILE 28 HB -0.10 -0.00 -0.03 -0.04 1.89 1.71 1ni0B1 ILE 28 HG12 -0.06 0.11 -0.14 -0.04 1.49 1.35 1ni0B1 ILE 28 HG13 -0.09 -0.02 -0.10 -0.04 1.21 0.96 1ni0B1 ILE 28 HG23 -0.08 -0.07 -0.30 -0.04 0.93 0.43 1ni0B1 ILE 28 HD13 -0.04 0.02 -0.11 -0.04 0.88 0.71 1ni0B1 ASN 29 H -0.03 0.16 0.07 -0.55 8.53 8.18 1ni0B1 ASN 29 HA -0.04 0.18 0.41 -0.75 4.76 4.56 1ni0B1 ASN 29 HB2 -0.02 0.07 0.05 -0.04 2.88 2.94 1ni0B1 ASN 29 HB3 -0.02 -0.05 0.06 -0.04 2.79 2.74 1ni0B1 ASN 29 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.96 1ni0B1 ASN 29 HD22 -0.02 0.06 -0.00 -0.04 7.74 7.74 1ni0B1 ASP 30 H -0.05 0.16 -0.18 -0.55 8.40 7.78 1ni0B1 ASP 30 HA -0.09 0.16 0.72 -0.75 4.63 4.66 1ni0B1 ASP 30 HB2 -0.01 0.12 -0.39 -0.04 2.71 2.40 1ni0B1 ASP 30 HB3 -0.00 -0.04 0.00 -0.04 2.70 2.62 1ni0B1 ILE 31 H -0.27 0.27 0.08 -0.55 8.25 7.79 1ni0B1 ILE 31 HA -0.14 0.02 0.32 -0.75 4.18 3.63 1ni0B1 ILE 31 HB -0.19 -0.02 0.05 -0.04 1.89 1.69 1ni0B1 ILE 31 HG12 -0.56 0.01 0.09 -0.04 1.49 1.00 1ni0B1 ILE 31 HG13 -1.55 -0.01 -0.10 -0.04 1.21 -0.49 1ni0B1 ILE 31 HG23 -0.30 0.05 -0.14 -0.04 0.93 0.50 1ni0B1 ILE 31 HD13 -0.46 0.02 -0.05 -0.04 0.88 0.35 1ni0B1 PHE 32 H -0.15 0.10 -0.31 -0.55 8.34 7.42 1ni0B1 PHE 32 HA 0.03 0.22 0.88 -0.75 4.62 4.99 1ni0B1 PHE 32 HB2 0.04 0.02 0.04 -0.04 3.15 3.21 1ni0B1 PHE 32 HB3 0.04 0.03 0.16 -0.04 3.06 3.25 1ni0B1 PHE 32 HD2 0.07 0.05 -0.10 -0.04 7.28 7.26 1ni0B1 PHE 32 HE2 0.12 0.03 -0.06 -0.04 7.38 7.43 1ni0B1 PHE 32 HZ 0.04 0.02 -0.04 -0.04 7.32 7.29 1ni0B1 GLN 33 H 0.05 0.45 -0.41 -0.55 8.47 8.01 1ni0B1 GLN 33 HA 0.06 0.14 0.72 -0.75 4.36 4.53 1ni0B1 GLN 33 HB2 0.03 -0.00 -0.03 -0.04 2.15 2.10 1ni0B1 GLN 33 HB3 0.03 0.03 0.01 -0.04 2.02 2.05 1ni0B1 GLN 33 HG2 0.06 0.09 0.01 -0.04 2.40 2.52 1ni0B1 GLN 33 HG3 0.10 -0.10 -0.48 -0.04 2.39 1.86 1ni0B1 GLN 33 HE21 0.03 0.04 -0.06 -0.04 6.97 6.94 1ni0B1 GLN 33 HE22 0.05 -0.07 -0.11 -0.04 7.69 7.52 1ni0B1 ASP 34 H 0.02 0.20 0.12 -0.55 8.40 8.19 1ni0B1 ASP 34 HA 0.00 0.06 0.32 -0.75 4.63 4.27 1ni0B1 ASP 34 HB2 -0.01 0.11 0.10 -0.04 2.71 2.87 1ni0B1 ASP 34 HB3 -0.01 0.06 0.19 -0.04 2.70 2.90 1ni0B1 ASN 35 H 0.02 0.07 -0.31 -0.55 8.53 7.76 1ni0B1 ASN 35 HA 0.00 0.00 0.23 -0.75 4.76 4.24 1ni0B1 ASN 35 HB2 -0.03 0.34 -0.15 -0.04 2.88 3.00 1ni0B1 ASN 35 HB3 -0.06 -0.08 0.20 -0.04 2.79 2.80 1ni0B1 ASN 35 HD21 -0.03 0.02 -0.04 -0.04 7.03 6.94 1ni0B1 ASN 35 HD22 -0.03 -0.04 0.02 -0.04 7.74 7.65 1ni0B1 GLY 36 H -0.00 0.49 -0.45 -0.55 8.43 7.92 1ni0B1 GLY 36 HA2 -0.04 0.07 0.30 -0.51 4.01 3.82 1ni0B1 GLY 36 HA3 -0.05 0.20 0.28 -0.51 4.01 3.94 1ni0B1 GLY 37 H 0.00 0.54 0.10 -0.55 8.43 8.53 1ni0B1 GLY 37 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 1ni0B1 GLY 37 HA3 0.14 0.07 0.31 -0.51 4.01 4.01 1ni0B1 LYS 38 H 0.02 0.21 -0.56 -0.55 8.42 7.54 1ni0B1 LYS 38 HA 0.08 0.15 0.62 -0.75 4.32 4.42 1ni0B1 LYS 38 HB2 -0.02 -0.09 0.06 -0.04 1.87 1.79 1ni0B1 LYS 38 HB3 -0.07 0.14 0.14 -0.04 1.79 1.96 1ni0B1 LYS 38 HG2 -0.20 -0.03 -0.28 -0.04 1.46 0.91 1ni0B1 LYS 38 HG3 -0.11 0.07 0.04 -0.04 1.46 1.42 1ni0B1 LYS 38 HD2 -0.21 -0.06 -0.04 -0.04 1.69 1.34 1ni0B1 LYS 38 HD3 -0.49 0.01 -0.14 -0.04 1.68 1.02 1ni0B1 LYS 38 HE2 -1.18 -0.02 -0.16 -0.04 2.99 1.58 1ni0B1 LYS 38 HE3 -0.24 -0.02 -0.00 -0.04 2.99 2.68 1ni0B1 LEU 39 H -0.02 0.62 0.11 -0.55 8.37 8.53 1ni0B1 LEU 39 HA 0.10 -0.00 0.37 -0.75 4.35 4.06 1ni0B1 LEU 39 HB2 -0.03 0.11 0.08 -0.04 1.64 1.76 1ni0B1 LEU 39 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 1ni0B1 LEU 39 HG -0.00 0.01 -0.02 -0.04 1.64 1.59 1ni0B1 LEU 39 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.75 1ni0B1 LEU 39 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.80 1ni0B1 LEU 40 H -0.04 0.40 -0.44 -0.55 8.37 7.75 1ni0B1 LEU 40 HA -0.14 0.05 0.32 -0.75 4.35 3.83 1ni0B1 LEU 40 HB2 -0.26 0.01 -0.03 -0.04 1.64 1.32 1ni0B1 LEU 40 HB3 -0.22 0.11 -0.01 -0.04 1.64 1.48 1ni0B1 LEU 40 HG -0.32 -0.02 -0.31 -0.04 1.64 0.95 1ni0B1 LEU 40 HD13 -0.40 -0.01 -0.08 -0.04 0.93 0.39 1ni0B1 LEU 40 HD23 -1.22 -0.02 -0.07 -0.04 0.89 -0.46 1ni0B1 GLN 41 H 0.07 0.41 -0.30 -0.55 8.47 8.11 1ni0B1 GLN 41 HA 0.01 0.04 0.36 -0.75 4.36 4.02 1ni0B1 GLN 41 HB2 0.11 0.06 0.10 -0.04 2.15 2.38 1ni0B1 GLN 41 HB3 -0.03 -0.04 -0.01 -0.04 2.02 1.90 1ni0B1 GLN 41 HG2 0.07 -0.04 0.08 -0.04 2.40 2.47 1ni0B1 GLN 41 HG3 0.15 0.12 0.16 -0.04 2.39 2.78 1ni0B1 GLN 41 HE21 0.22 0.46 0.31 -0.04 6.97 7.91 1ni0B1 GLN 41 HE22 0.18 0.13 0.27 -0.04 7.69 8.22 1ni0B1 VAL 42 H 0.02 0.26 -0.28 -0.55 8.24 7.69 1ni0B1 VAL 42 HA -0.15 0.01 0.32 -0.75 4.13 3.56 1ni0B1 VAL 42 HB 0.02 0.18 0.05 -0.04 2.12 2.33 1ni0B1 VAL 42 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.66 1ni0B1 VAL 42 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.78 1ni0B1 LEU 43 H -0.08 0.31 -0.18 -0.55 8.37 7.88 1ni0B1 LEU 43 HA -0.05 -0.07 0.36 -0.75 4.35 3.84 1ni0B1 LEU 43 HB2 -0.21 0.03 0.11 -0.04 1.64 1.53 1ni0B1 LEU 43 HB3 -0.02 0.23 0.03 -0.04 1.64 1.84 1ni0B1 LEU 43 HG -0.05 0.04 -0.04 -0.04 1.64 1.55 1ni0B1 LEU 43 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 1ni0B1 LEU 43 HD23 -0.01 0.01 -0.27 -0.04 0.89 0.57 1ni0B1 LEU 44 H -0.20 0.58 -0.20 -0.55 8.37 8.00 1ni0B1 LEU 44 HA -0.19 0.08 0.39 -0.75 4.35 3.88 1ni0B1 LEU 44 HB2 -0.11 0.09 0.12 -0.04 1.64 1.70 1ni0B1 LEU 44 HB3 -0.09 -0.05 -0.05 -0.04 1.64 1.42 1ni0B1 LEU 44 HG -0.39 0.07 -0.03 -0.04 1.64 1.24 1ni0B1 LEU 44 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 1ni0B1 LEU 44 HD23 -0.22 -0.01 -0.04 -0.04 0.89 0.58 1ni0B1 ILE 45 H -0.14 0.47 -0.04 -0.55 8.25 7.99 1ni0B1 ILE 45 HA -0.09 0.02 0.40 -0.75 4.18 3.76 1ni0B1 ILE 45 HB -0.23 0.00 0.08 -0.04 1.89 1.71 1ni0B1 ILE 45 HG12 -0.28 -0.04 0.01 -0.04 1.49 1.13 1ni0B1 ILE 45 HG13 -0.23 0.24 0.09 -0.04 1.21 1.27 1ni0B1 ILE 45 HG23 -0.19 -0.02 -0.16 -0.04 0.93 0.53 1ni0B1 ILE 45 HD13 -1.01 -0.04 -0.14 -0.04 0.88 -0.35 1ni0B1 THR 46 H -0.10 0.51 -0.15 -0.55 8.28 7.99 1ni0B1 THR 46 HA -0.07 0.06 0.50 -0.75 4.39 4.13 1ni0B1 THR 46 HB -0.10 0.38 0.15 -0.04 4.32 4.70 1ni0B1 THR 46 HG23 -0.09 0.01 -0.15 -0.04 1.22 0.95 1ni0B1 GLY 47 H -0.01 0.67 -0.09 -0.55 8.43 8.45 1ni0B1 GLY 47 HA2 0.10 0.03 0.31 -0.51 4.01 3.95 1ni0B1 GLY 47 HA3 0.01 0.01 0.61 -0.51 4.01 4.13 1ni0B1 LEU 48 H -0.01 0.04 -0.06 -0.55 8.37 7.79 1ni0B1 LEU 48 HA -0.02 0.17 0.62 -0.75 4.35 4.36 1ni0B1 LEU 48 HB2 -0.06 -0.07 -0.08 -0.04 1.64 1.39 1ni0B1 LEU 48 HB3 -0.05 -0.01 -0.11 -0.04 1.64 1.42 1ni0B1 LEU 48 HG -0.19 0.04 -0.30 -0.04 1.64 1.15 1ni0B1 LEU 48 HD13 -0.27 -0.02 -0.19 -0.04 0.93 0.41 1ni0B1 LEU 48 HD23 -0.31 -0.00 -0.33 -0.04 0.89 0.20 1ni0B1 THR 49 H -0.00 0.46 0.29 -0.55 8.28 8.47 1ni0B1 THR 49 HA 0.03 0.27 0.93 -0.75 4.39 4.86 1ni0B1 THR 49 HB -0.03 -0.05 0.09 -0.04 4.32 4.29 1ni0B1 THR 49 HG23 -0.04 0.01 -0.29 -0.04 1.22 0.86 1ni0B1 VAL 50 H 0.00 0.59 0.23 -0.55 8.24 8.52 1ni0B1 VAL 50 HA -0.02 0.06 0.65 -0.75 4.13 4.07 1ni0B1 VAL 50 HB -0.02 0.05 0.13 -0.04 2.12 2.24 1ni0B1 VAL 50 HG13 -0.03 0.01 -0.03 -0.04 0.97 0.88 1ni0B1 VAL 50 HG23 -0.02 -0.02 -0.02 -0.04 0.95 0.85 1ni0B1 LEU 51 H -0.02 0.63 0.38 -0.55 8.37 8.81 1ni0B1 LEU 51 HA -0.01 0.12 0.51 -0.75 4.35 4.21 1ni0B1 LEU 51 HB2 -0.02 0.20 -0.10 -0.04 1.64 1.68 1ni0B1 LEU 51 HB3 -0.01 -0.07 -0.11 -0.04 1.64 1.40 1ni0B1 LEU 51 HG -0.00 -0.08 -0.21 -0.04 1.64 1.30 1ni0B1 LEU 51 HD13 -0.01 -0.02 -0.27 -0.04 0.93 0.59 1ni0B1 LEU 51 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1ni0B1 PRO 52 HA -0.01 0.08 0.33 -0.51 4.44 4.32 1ni0B1 PRO 52 HB2 -0.01 -0.05 0.19 -0.04 2.28 2.37 1ni0B1 PRO 52 HB3 -0.01 0.01 0.16 -0.04 2.02 2.15 1ni0B1 PRO 52 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 1ni0B1 PRO 52 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 1ni0B1 PRO 52 HD2 -0.01 0.06 0.14 -0.04 3.68 3.83 1ni0B1 PRO 52 HD3 -0.01 0.27 0.25 -0.04 3.65 4.11 1ni0B1 GLY 53 H -0.01 0.56 0.62 -0.55 8.43 9.05 1ni0B1 GLY 53 HA2 -0.01 0.06 0.39 -0.51 4.01 3.94 1ni0B1 GLY 53 HA3 -0.01 -0.09 0.33 -0.51 4.01 3.74 1ni0B1 ARG 54 H -0.00 0.18 -0.92 -0.55 8.46 7.16 1ni0B1 ARG 54 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 1ni0B1 ARG 54 HB2 0.00 0.10 0.07 -0.04 1.90 2.04 1ni0B1 ARG 54 HB3 0.01 -0.03 -0.06 -0.04 1.80 1.67 1ni0B1 ARG 54 HG2 0.01 0.00 -0.07 -0.04 1.67 1.57 1ni0B1 ARG 54 HG3 0.02 -0.01 -0.33 -0.04 1.67 1.31 1ni0B1 ARG 54 HD2 0.02 -0.24 0.16 -0.04 3.22 3.11 1ni0B1 ARG 54 HD3 0.01 0.04 0.03 -0.04 3.22 3.27 1ni0B1 GLU 55 H 0.03 0.09 0.11 -0.55 8.60 8.28 1ni0B1 GLU 55 HA 0.07 0.15 0.48 -0.75 4.29 4.23 1ni0B1 GLU 55 HB2 0.04 -0.04 0.19 -0.04 2.09 2.24 1ni0B1 GLU 55 HB3 0.09 -0.02 0.21 -0.04 1.99 2.24 1ni0B1 GLU 55 HG2 0.04 -0.01 0.11 -0.04 2.34 2.43 1ni0B1 GLU 55 HG3 0.06 -0.05 0.08 -0.04 2.34 2.39 1ni0B1 GLY 56 H 0.04 0.92 -0.58 -0.55 8.43 8.26 1ni0B1 GLY 56 HA2 0.06 0.12 0.74 -0.51 4.01 4.42 1ni0B1 GLY 56 HA3 0.03 -0.08 0.24 -0.51 4.01 3.70 1ni0B1 ASN 57 H 0.02 0.05 0.07 -0.55 8.53 8.12 1ni0B1 ASN 57 HA -0.04 0.13 0.64 -0.75 4.76 4.75 1ni0B1 ASN 57 HB2 -0.02 -0.01 0.06 -0.04 2.88 2.86 1ni0B1 ASN 57 HB3 -0.09 0.03 0.02 -0.04 2.79 2.72 1ni0B1 ASN 57 HD21 0.03 0.09 -0.03 -0.04 7.03 7.08 1ni0B1 ASN 57 HD22 -0.00 -0.03 -0.00 -0.04 7.74 7.67 1ni0B1 ASP 58 H -0.19 0.23 0.31 -0.55 8.40 8.20 1ni0B1 ASP 58 HA -0.08 0.18 0.72 -0.75 4.63 4.70 1ni0B1 ASP 58 HB2 -0.22 0.04 0.35 -0.04 2.71 2.85 1ni0B1 ASP 58 HB3 -0.13 0.01 0.06 -0.04 2.70 2.59 1ni0B1 ALA 59 H -0.03 0.45 0.30 -0.55 8.40 8.57 1ni0B1 ALA 59 HA -0.01 0.11 0.87 -0.75 4.34 4.56 1ni0B1 ALA 59 HB3 -0.02 -0.00 -0.18 -0.04 1.41 1.17 1ni0B1 VAL 60 H 0.03 0.67 0.35 -0.55 8.24 8.74 1ni0B1 VAL 60 HA 0.14 0.29 0.98 -0.75 4.13 4.78 1ni0B1 VAL 60 HB 0.02 -0.08 -0.22 -0.04 2.12 1.79 1ni0B1 VAL 60 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 1ni0B1 VAL 60 HG23 0.02 0.08 -0.34 -0.04 0.95 0.66 1ni0B1 ASP 61 H 0.17 0.46 0.16 -0.55 8.40 8.64 1ni0B1 ASP 61 HA 0.03 0.30 0.82 -0.75 4.63 5.02 1ni0B1 ASP 61 HB2 0.06 -0.05 0.20 -0.04 2.71 2.87 1ni0B1 ASP 61 HB3 0.16 0.07 0.01 -0.04 2.70 2.90 1ni0B1 ASN 62 H 0.02 0.19 0.17 -0.55 8.53 8.36 1ni0B1 ASN 62 HA -0.01 0.17 0.49 -0.75 4.76 4.66 1ni0B1 ASN 62 HB2 0.00 -0.02 0.21 -0.04 2.88 3.04 1ni0B1 ASN 62 HB3 0.00 0.01 -0.01 -0.04 2.79 2.75 1ni0B1 ASN 62 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 1ni0B1 ASN 62 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.71 1ni0B1 ALA 63 H 0.03 0.07 0.01 -0.55 8.40 7.97 1ni0B1 ALA 63 HA 0.01 0.10 0.35 -0.75 4.34 4.04 1ni0B1 ALA 63 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 1ni0B1 GLY 64 H 0.02 0.21 -0.92 -0.55 8.43 7.20 1ni0B1 GLY 64 HA2 0.00 0.09 0.22 -0.51 4.01 3.82 1ni0B1 GLY 64 HA3 -0.00 0.14 0.72 -0.51 4.01 4.36 1ni0B1 GLN 65 H 0.02 -0.09 -0.26 -0.55 8.47 7.59 1ni0B1 GLN 65 HA -0.08 0.10 0.49 -0.75 4.36 4.12 1ni0B1 GLN 65 HB2 -0.03 0.01 0.03 -0.04 2.15 2.11 1ni0B1 GLN 65 HB3 0.03 -0.12 0.07 -0.04 2.02 1.95 1ni0B1 GLN 65 HG2 -0.18 -0.05 0.00 -0.04 2.40 2.14 1ni0B1 GLN 65 HG3 -0.70 0.14 -0.17 -0.04 2.39 1.62 1ni0B1 GLN 65 HE21 -0.07 0.03 0.08 -0.04 6.97 6.97 1ni0B1 GLN 65 HE22 -0.07 -0.06 0.05 -0.04 7.69 7.57 1ni0B1 GLU 66 H -0.15 0.12 0.25 -0.55 8.60 8.27 1ni0B1 GLU 66 HA -0.00 0.28 1.04 -0.75 4.29 4.85 1ni0B1 GLU 66 HB2 -0.08 -0.03 0.09 -0.04 2.09 2.03 1ni0B1 GLU 66 HB3 -0.04 -0.02 0.11 -0.04 1.99 1.99 1ni0B1 GLU 66 HG2 -0.02 0.07 -0.15 -0.04 2.34 2.19 1ni0B1 GLU 66 HG3 -0.04 0.01 0.07 -0.04 2.34 2.33 1ni0B1 TYR 67 H 0.06 0.68 0.40 -0.55 8.29 8.88 1ni0B1 TYR 67 HA -0.09 0.29 0.89 -0.75 4.56 4.90 1ni0B1 TYR 67 HB2 -0.11 -0.11 -0.18 -0.04 3.06 2.62 1ni0B1 TYR 67 HB3 -0.13 0.09 -0.02 -0.04 2.98 2.88 1ni0B1 TYR 67 HD2 -0.02 0.01 -0.31 -0.04 7.15 6.79 1ni0B1 TYR 67 HE2 0.01 -0.07 -0.13 -0.04 6.85 6.62 1ni0B1 GLU 68 H -0.28 0.64 0.36 -0.55 8.60 8.78 1ni0B1 GLU 68 HA -0.58 -0.01 0.83 -0.75 4.29 3.78 1ni0B1 GLU 68 HB2 -2.01 -0.01 0.16 -0.04 2.09 0.19 1ni0B1 GLU 68 HB3 -1.82 0.02 0.03 -0.04 1.99 0.18 1ni0B1 GLU 68 HG2 -0.81 0.08 -0.06 -0.04 2.34 1.51 1ni0B1 GLU 68 HG3 -1.99 0.00 -0.03 -0.04 2.34 0.28 1ni0B1 LEU 69 H -0.36 0.22 0.11 -0.55 8.37 7.79 1ni0B1 LEU 69 HA -0.26 0.32 0.97 -0.75 4.35 4.63 1ni0B1 LEU 69 HB2 -0.14 0.00 -0.20 -0.04 1.64 1.27 1ni0B1 LEU 69 HB3 -0.14 -0.01 0.05 -0.04 1.64 1.50 1ni0B1 LEU 69 HG -0.05 -0.04 -0.23 -0.04 1.64 1.29 1ni0B1 LEU 69 HD13 -0.07 0.03 -0.15 -0.04 0.93 0.69 1ni0B1 LEU 69 HD23 -0.06 0.00 -0.16 -0.04 0.89 0.63 1ni0B1 LYS 70 H -0.31 0.66 0.29 -0.55 8.42 8.51 1ni0B1 LYS 70 HA -0.02 0.17 1.00 -0.75 4.32 4.72 1ni0B1 LYS 70 HB2 -0.06 -0.06 0.06 -0.04 1.87 1.76 1ni0B1 LYS 70 HB3 0.27 -0.04 0.05 -0.04 1.79 2.02 1ni0B1 LYS 70 HG2 -0.49 -0.08 -0.20 -0.04 1.46 0.64 1ni0B1 LYS 70 HG3 0.10 0.19 -0.03 -0.04 1.46 1.69 1ni0B1 LYS 70 HD2 -0.08 -0.03 -0.17 -0.04 1.69 1.37 1ni0B1 LYS 70 HD3 -0.23 0.12 -0.32 -0.04 1.68 1.22 1ni0B1 LYS 70 HE2 -0.93 -0.17 -0.12 -0.04 2.99 1.73 1ni0B1 LYS 70 HE3 -0.55 0.03 -0.01 -0.04 2.99 2.42 1ni0B1 SER 71 H 0.20 0.21 0.22 -0.55 8.46 8.54 1ni0B1 SER 71 HA 0.62 0.29 1.12 -0.75 4.49 5.77 1ni0B1 SER 71 HB2 0.53 0.05 0.08 -0.04 3.95 4.57 1ni0B1 SER 71 HB3 0.31 -0.01 -0.16 -0.04 3.93 4.03 1ni0B1 ILE 72 H 0.32 0.65 0.43 -0.55 8.25 9.10 1ni0B1 ILE 72 HA 0.01 0.21 0.77 -0.75 4.18 4.42 1ni0B1 ILE 72 HB -0.19 -0.03 -0.07 -0.04 1.89 1.56 1ni0B1 ILE 72 HG12 -0.88 0.07 -0.10 -0.04 1.49 0.54 1ni0B1 ILE 72 HG13 -0.07 -0.13 -0.03 -0.04 1.21 0.94 1ni0B1 ILE 72 HG23 -0.49 -0.01 -0.34 -0.04 0.93 0.06 1ni0B1 ILE 72 HD13 -0.42 0.01 -0.14 -0.04 0.88 0.28 1ni0B1 ASN 73 H -0.02 0.27 0.04 -0.55 8.53 8.28 1ni0B1 ASN 73 HA 0.12 0.26 0.84 -0.75 4.76 5.22 1ni0B1 ASN 73 HB2 0.01 0.09 -0.07 -0.04 2.88 2.87 1ni0B1 ASN 73 HB3 0.01 -0.01 0.19 -0.04 2.79 2.93 1ni0B1 ASN 73 HD21 0.02 -0.14 0.07 -0.04 7.03 6.94 1ni0B1 ASN 73 HD22 -0.00 0.08 -0.02 -0.04 7.74 7.76 1ni0B1 ILE 74 H 0.04 0.42 0.16 -0.55 8.25 8.33 1ni0B1 ILE 74 HA -0.04 0.28 0.46 -0.75 4.18 4.13 1ni0B1 ILE 74 HB 0.00 0.02 -0.02 -0.04 1.89 1.85 1ni0B1 ILE 74 HG12 0.03 0.00 -0.05 -0.04 1.49 1.44 1ni0B1 ILE 74 HG13 0.05 0.20 0.11 -0.04 1.21 1.53 1ni0B1 ILE 74 HG23 -0.01 -0.01 0.05 -0.04 0.93 0.92 1ni0B1 ILE 74 HD13 0.04 -0.18 -0.01 -0.04 0.88 0.69 1ni0B1 ASP 75 H 0.02 0.01 -0.51 -0.55 8.40 7.38 1ni0B1 ASP 75 HA 0.01 0.08 0.41 -0.75 4.63 4.39 1ni0B1 ASP 75 HB2 0.02 -0.08 0.05 -0.04 2.71 2.66 1ni0B1 ASP 75 HB3 0.01 0.05 0.01 -0.04 2.70 2.73 1ni0B1 LEU 76 H -0.00 0.57 -0.10 -0.55 8.37 8.29 1ni0B1 LEU 76 HA -0.00 0.23 0.87 -0.75 4.35 4.69 1ni0B1 LEU 76 HB2 -0.00 -0.01 0.17 -0.04 1.64 1.77 1ni0B1 LEU 76 HB3 0.00 0.02 -0.17 -0.04 1.64 1.45 1ni0B1 LEU 76 HG -0.00 0.00 0.04 -0.04 1.64 1.64 1ni0B1 LEU 76 HD13 -0.01 0.01 -0.21 -0.04 0.93 0.68 1ni0B1 LEU 76 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1ni0B1 THR 77 H -0.02 0.32 0.06 -0.55 8.28 8.09 1ni0B1 THR 77 HA -0.02 0.09 0.40 -0.75 4.39 4.11 1ni0B1 THR 77 HB -0.01 0.24 0.00 -0.04 4.32 4.51 1ni0B1 THR 77 HG23 -0.06 -0.01 -0.14 -0.04 1.22 0.97 1ni0B1 LYS 78 H -0.03 0.21 0.07 -0.55 8.42 8.11 1ni0B1 LYS 78 HA -0.10 0.21 0.86 -0.75 4.32 4.53 1ni0B1 LYS 78 HB2 -0.01 0.04 0.11 -0.04 1.87 1.96 1ni0B1 LYS 78 HB3 -0.02 -0.11 0.23 -0.04 1.79 1.84 1ni0B1 LYS 78 HG2 -0.03 0.09 -0.07 -0.04 1.46 1.42 1ni0B1 LYS 78 HG3 -0.02 -0.00 -0.25 -0.04 1.46 1.15 1ni0B1 LYS 78 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 1ni0B1 LYS 78 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1ni0B1 LYS 78 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.97 1ni0B1 LYS 78 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.93 1ni0B1 GLY 79 H -0.08 0.20 -0.19 -0.55 8.43 7.82 1ni0B1 GLY 79 HA2 0.02 0.12 0.75 -0.51 4.01 4.38 1ni0B1 GLY 79 HA3 0.02 0.06 0.17 -0.51 4.01 3.75 1ni0B1 PHE 80 H 0.21 0.66 0.13 -0.55 8.34 8.79 1ni0B1 PHE 80 HA 0.14 0.04 0.42 -0.75 4.62 4.47 1ni0B1 PHE 80 HB2 0.17 0.09 0.13 -0.04 3.15 3.49 1ni0B1 PHE 80 HB3 0.42 0.17 -0.07 -0.04 3.06 3.54 1ni0B1 PHE 80 HD2 0.09 0.04 -0.24 -0.04 7.28 7.12 1ni0B1 PHE 80 HE2 0.08 0.06 -0.12 -0.04 7.38 7.36 1ni0B1 PHE 80 HZ 0.18 -0.01 -0.39 -0.04 7.32 7.06 1ni0B1 SER 81 H 0.28 0.09 0.13 -0.55 8.46 8.41 1ni0B1 SER 81 HA 0.13 0.19 0.50 -0.75 4.49 4.56 1ni0B1 SER 81 HB2 0.09 -0.01 0.10 -0.04 3.95 4.09 1ni0B1 SER 81 HB3 -0.00 -0.04 -0.04 -0.04 3.93 3.81 1ni0B1 THR 82 H 0.04 0.04 -0.01 -0.55 8.28 7.80 1ni0B1 THR 82 HA 0.29 0.18 0.80 -0.75 4.39 4.90 1ni0B1 THR 82 HB 0.17 -0.04 -0.08 -0.04 4.32 4.33 1ni0B1 THR 82 HG23 0.40 -0.00 -0.29 -0.04 1.22 1.29 1ni0B1 HIS 83 H 0.01 0.29 0.09 -0.55 8.41 8.26 1ni0B1 HIS 83 HA -0.11 0.12 0.51 -0.75 4.63 4.39 1ni0B1 HIS 83 HB2 0.29 0.13 -0.33 -0.04 3.26 3.31 1ni0B1 HIS 83 HB3 -0.00 -0.06 -0.15 -0.04 3.20 2.94 1ni0B1 HIS 83 HD2 0.42 0.11 -0.00 -0.04 6.97 7.46 1ni0B1 HIS 83 HE1 0.04 0.02 0.02 -0.04 7.75 7.78 1ni0B1 HIS 84 H -0.54 0.22 0.12 -0.55 8.41 7.66 1ni0B1 HIS 84 HA -0.08 0.03 0.49 -0.75 4.63 4.31 1ni0B1 HIS 84 HB2 -0.36 0.01 0.13 -0.04 3.26 3.00 1ni0B1 HIS 84 HB3 -0.38 0.05 0.07 -0.04 3.20 2.90 1ni0B1 HIS 84 HD2 -0.17 0.04 0.04 -0.04 6.97 6.83 1ni0B1 HIS 84 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.67 1ni0B1 HIS 85 H 0.41 0.04 -0.29 -0.55 8.41 8.03 1ni0B1 HIS 85 HA 0.11 0.39 0.93 -0.75 4.63 5.30 1ni0B1 HIS 85 HB2 0.19 -0.04 0.12 -0.04 3.26 3.49 1ni0B1 HIS 85 HB3 0.09 -0.01 0.04 -0.04 3.20 3.28 1ni0B1 HIS 85 HD2 0.09 -0.00 -0.02 -0.04 6.97 6.99 1ni0B1 HIS 85 HE1 0.04 0.02 -0.06 -0.04 7.75 7.70 1ni0B1 MET 86 H 0.09 0.75 0.05 -0.55 8.47 8.81 1ni0B1 MET 86 HA -0.12 -0.03 0.46 -0.75 4.52 4.08 1ni0B1 MET 86 HB2 -0.21 0.07 0.06 -0.04 2.15 2.03 1ni0B1 MET 86 HB3 -0.09 -0.06 0.17 -0.04 2.03 2.02 1ni0B1 MET 86 HG2 -0.44 0.00 -0.07 -0.04 2.63 2.08 1ni0B1 MET 86 HG3 -0.02 -0.01 -0.26 -0.04 2.56 2.24 1ni0B1 MET 86 HE3 -0.17 -0.00 -0.06 -0.04 2.10 1.83 1ni0B1 ASN 87 H -0.20 0.15 0.28 -0.55 8.53 8.22 1ni0B1 ASN 87 HA -0.29 0.24 0.69 -0.75 4.76 4.63 1ni0B1 ASN 87 HB2 -0.36 0.06 0.14 -0.04 2.88 2.69 1ni0B1 ASN 87 HB3 -0.01 0.08 -0.19 -0.04 2.79 2.63 1ni0B1 ASN 87 HD21 -0.09 0.02 0.00 -0.04 7.03 6.91 1ni0B1 ASN 87 HD22 -0.02 0.07 -0.04 -0.04 7.74 7.70 1ni0B1 PRO 88 HA -0.34 0.09 0.47 -0.51 4.44 4.16 1ni0B1 PRO 88 HB2 -0.61 0.02 0.10 -0.04 2.28 1.75 1ni0B1 PRO 88 HB3 -0.44 0.07 0.07 -0.04 2.02 1.69 1ni0B1 PRO 88 HG2 -2.20 0.11 0.06 -0.04 2.03 -0.05 1ni0B1 PRO 88 HG3 -0.87 0.06 0.05 -0.04 2.03 1.23 1ni0B1 PRO 88 HD2 -1.54 0.13 0.19 -0.04 3.68 2.42 1ni0B1 PRO 88 HD3 -2.34 0.17 0.15 -0.04 3.65 1.58 1ni0B1 VAL 89 H -0.33 0.16 -0.09 -0.55 8.24 7.43 1ni0B1 VAL 89 HA -0.19 0.11 0.38 -0.75 4.13 3.68 1ni0B1 VAL 89 HB -0.17 -0.02 0.05 -0.04 2.12 1.94 1ni0B1 VAL 89 HG13 -0.12 0.02 -0.10 -0.04 0.97 0.73 1ni0B1 VAL 89 HG23 -0.14 0.01 0.04 -0.04 0.95 0.83 1ni0B1 ILE 90 H -0.30 0.07 -0.25 -0.55 8.25 7.23 1ni0B1 ILE 90 HA -0.43 0.14 0.42 -0.75 4.18 3.56 1ni0B1 ILE 90 HB -0.42 -0.12 0.18 -0.04 1.89 1.48 1ni0B1 ILE 90 HG12 -0.31 -0.10 0.08 -0.04 1.49 1.12 1ni0B1 ILE 90 HG13 -0.64 0.19 0.08 -0.04 1.21 0.79 1ni0B1 ILE 90 HG23 -1.10 0.01 -0.20 -0.04 0.93 -0.39 1ni0B1 ILE 90 HD13 -0.41 0.02 0.00 -0.04 0.88 0.45 1ni0B1 ILE 91 H -0.27 0.50 -0.03 -0.55 8.25 7.89 1ni0B1 ILE 91 HA -0.14 0.01 0.39 -0.75 4.18 3.68 1ni0B1 ILE 91 HB -0.15 0.13 0.13 -0.04 1.89 1.96 1ni0B1 ILE 91 HG12 0.35 -0.03 -0.02 -0.04 1.49 1.75 1ni0B1 ILE 91 HG13 -0.01 0.12 0.00 -0.04 1.21 1.28 1ni0B1 ILE 91 HG23 -0.16 -0.00 -0.12 -0.04 0.93 0.61 1ni0B1 ILE 91 HD13 0.23 -0.01 -0.12 -0.04 0.88 0.95 1ni0B1 ALA 92 H -0.21 0.38 -0.41 -0.55 8.40 7.61 1ni0B1 ALA 92 HA -0.13 -0.00 0.35 -0.75 4.34 3.80 1ni0B1 ALA 92 HB3 -0.12 0.04 0.09 -0.04 1.41 1.38 1ni0B1 LYS 93 H -0.19 0.31 -0.25 -0.55 8.42 7.74 1ni0B1 LYS 93 HA -0.00 0.04 0.45 -0.75 4.32 4.06 1ni0B1 LYS 93 HB2 -0.17 0.10 0.16 -0.04 1.87 1.91 1ni0B1 LYS 93 HB3 0.09 -0.02 -0.08 -0.04 1.79 1.74 1ni0B1 LYS 93 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1ni0B1 LYS 93 HG3 -0.03 -0.04 0.00 -0.04 1.46 1.36 1ni0B1 LYS 93 HD2 -0.13 0.18 0.06 -0.04 1.69 1.77 1ni0B1 LYS 93 HD3 -0.07 0.04 0.02 -0.04 1.68 1.62 1ni0B1 LYS 93 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1ni0B1 LYS 93 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 1ni0B1 PHE 94 H -0.02 0.35 -0.15 -0.55 8.34 7.97 1ni0B1 PHE 94 HA 0.13 0.07 0.46 -0.75 4.62 4.53 1ni0B1 PHE 94 HB2 0.20 -0.00 0.05 -0.04 3.15 3.36 1ni0B1 PHE 94 HB3 0.78 -0.01 -0.09 -0.04 3.06 3.69 1ni0B1 PHE 94 HD2 0.39 -0.05 -0.25 -0.04 7.28 7.33 1ni0B1 PHE 94 HE2 0.11 0.05 -0.18 -0.04 7.38 7.32 1ni0B1 PHE 94 HZ 0.27 0.00 -0.05 -0.04 7.32 7.50 1ni0B1 ARG 95 H -0.07 0.56 -0.07 -0.55 8.46 8.32 1ni0B1 ARG 95 HA -0.45 -0.07 0.34 -0.75 4.34 3.41 1ni0B1 ARG 95 HB2 -0.23 0.26 0.16 -0.04 1.90 2.05 1ni0B1 ARG 95 HB3 -0.07 0.14 0.07 -0.04 1.80 1.90 1ni0B1 ARG 95 HG2 -0.05 -0.01 -0.07 -0.04 1.67 1.50 1ni0B1 ARG 95 HG3 -0.07 -0.07 -0.04 -0.04 1.67 1.44 1ni0B1 ARG 95 HD2 -0.19 0.05 -0.09 -0.04 3.22 2.95 1ni0B1 ARG 95 HD3 -0.09 -0.03 -0.04 -0.04 3.22 3.02 1ni0B1 GLN 96 H 0.06 0.20 -0.45 -0.55 8.47 7.73 1ni0B1 GLN 96 HA 0.06 0.04 0.52 -0.75 4.36 4.23 1ni0B1 GLN 96 HB2 0.02 -0.04 0.09 -0.04 2.15 2.18 1ni0B1 GLN 96 HB3 0.02 -0.06 0.05 -0.04 2.02 1.98 1ni0B1 GLN 96 HG2 0.05 0.04 -0.12 -0.04 2.40 2.34 1ni0B1 GLN 96 HG3 0.03 0.00 -0.04 -0.04 2.39 2.34 1ni0B1 GLN 96 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.87 1ni0B1 GLN 96 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.62 1ni0B1 VAL 97 H 0.20 0.62 -0.08 -0.55 8.24 8.43 1ni0B1 VAL 97 HA 0.01 0.22 1.26 -0.75 4.13 4.86 1ni0B1 VAL 97 HB -0.14 0.31 0.14 -0.04 2.12 2.38 1ni0B1 VAL 97 HG13 -0.02 -0.04 -0.14 -0.04 0.97 0.72 1ni0B1 VAL 97 HG23 0.05 -0.00 -0.13 -0.04 0.95 0.83 1ni0B1 PRO 98 HA 0.27 0.12 0.61 -0.51 4.44 4.92 1ni0B1 PRO 98 HB2 0.43 -0.02 -0.02 -0.04 2.28 2.63 1ni0B1 PRO 98 HB3 0.22 0.00 0.10 -0.04 2.02 2.30 1ni0B1 PRO 98 HG2 -0.16 0.01 0.08 -0.04 2.03 1.92 1ni0B1 PRO 98 HG3 0.01 -0.01 0.13 -0.04 2.03 2.12 1ni0B1 PRO 98 HD2 -0.54 0.27 0.37 -0.04 3.68 3.73 1ni0B1 PRO 98 HD3 -0.18 0.14 0.38 -0.04 3.65 3.94 1ni0B1 TRP 99 H 0.41 0.56 0.34 -0.55 7.97 8.73 1ni0B1 TRP 99 HA -0.12 0.19 1.11 -0.75 4.62 5.05 1ni0B1 TRP 99 HB2 0.03 -0.06 0.12 -0.04 3.23 3.27 1ni0B1 TRP 99 HB3 -0.71 -0.00 -0.11 -0.04 3.23 2.37 1ni0B1 TRP 99 HD1 0.05 0.15 -0.44 -0.04 7.22 6.93 1ni0B1 TRP 99 HE1 0.19 0.11 -0.12 -0.04 10.20 10.33 1ni0B1 TRP 99 HE3 -0.46 -0.02 -0.13 -0.04 7.59 6.94 1ni0B1 TRP 99 HZ2 0.46 -0.03 -0.11 -0.04 7.44 7.72 1ni0B1 TRP 99 HZ3 0.18 0.09 -0.06 -0.04 7.13 7.31 1ni0B1 TRP 99 HH2 0.38 -0.05 -0.09 -0.04 7.19 7.38 1ni0B1 ILE 100 H -0.15 0.83 0.39 -0.55 8.25 8.77 1ni0B1 ILE 100 HA 0.01 0.21 0.96 -0.75 4.18 4.61 1ni0B1 ILE 100 HB -0.15 -0.05 0.17 -0.04 1.89 1.82 1ni0B1 ILE 100 HG12 -0.09 0.03 -0.10 -0.04 1.49 1.28 1ni0B1 ILE 100 HG13 -0.37 -0.00 -0.12 -0.04 1.21 0.68 1ni0B1 ILE 100 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.63 1ni0B1 ILE 100 HD13 -0.11 0.01 -0.15 -0.04 0.88 0.58 1ni0B1 PHE 101 H 0.17 1.01 0.39 -0.55 8.34 9.36 1ni0B1 PHE 101 HA -0.20 0.25 0.97 -0.75 4.62 4.88 1ni0B1 PHE 101 HB2 -0.03 -0.01 0.10 -0.04 3.15 3.18 1ni0B1 PHE 101 HB3 -0.54 -0.05 -0.07 -0.04 3.06 2.35 1ni0B1 PHE 101 HD2 -1.06 0.03 -0.16 -0.04 7.28 6.05 1ni0B1 PHE 101 HE2 0.03 0.01 -0.13 -0.04 7.38 7.25 1ni0B1 PHE 101 HZ 0.04 0.00 -0.13 -0.04 7.32 7.19 1ni0B1 ALA 102 H 0.28 0.80 0.41 -0.55 8.40 9.34 1ni0B1 ALA 102 HA 0.15 0.27 1.15 -0.75 4.34 5.15 1ni0B1 ALA 102 HB3 0.06 -0.01 -0.00 -0.04 1.41 1.42 1ni0B1 ILE 103 H 0.12 0.76 0.37 -0.55 8.25 8.94 1ni0B1 ILE 103 HA 0.20 0.08 0.98 -0.75 4.18 4.68 1ni0B1 ILE 103 HB 0.28 0.00 -0.10 -0.04 1.89 2.04 1ni0B1 ILE 103 HG12 0.06 -0.07 0.03 -0.04 1.49 1.47 1ni0B1 ILE 103 HG13 0.06 0.00 -0.03 -0.04 1.21 1.20 1ni0B1 ILE 103 HG23 0.19 0.04 0.11 -0.04 0.93 1.23 1ni0B1 ILE 103 HD13 0.07 -0.01 -0.23 -0.04 0.88 0.68 1ni0B1 TYR 104 H 0.29 0.67 0.38 -0.55 8.29 9.08 1ni0B1 TYR 104 HA 0.08 0.08 1.13 -0.75 4.56 5.10 1ni0B1 TYR 104 HB2 0.04 -0.01 0.05 -0.04 3.06 3.10 1ni0B1 TYR 104 HB3 0.04 0.11 -0.18 -0.04 2.98 2.90 1ni0B1 TYR 104 HD2 0.06 0.09 -0.45 -0.04 7.15 6.82 1ni0B1 TYR 104 HE2 0.05 0.05 -0.14 -0.04 6.85 6.77 1ni0B1 ARG 105 H 0.19 0.85 0.12 -0.55 8.46 9.07 1ni0B1 ARG 105 HA 0.08 -0.04 0.71 -0.75 4.34 4.34 1ni0B1 ARG 105 HB2 0.08 0.05 0.03 -0.04 1.90 2.02 1ni0B1 ARG 105 HB3 0.06 0.00 0.09 -0.04 1.80 1.91 1ni0B1 ARG 105 HG2 0.04 -0.01 0.03 -0.04 1.67 1.69 1ni0B1 ARG 105 HG3 0.05 0.00 -0.00 -0.04 1.67 1.68 1ni0B1 ARG 105 HD2 0.05 0.02 -0.05 -0.04 3.22 3.19 1ni0B1 ARG 105 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1ni0B1 GLY 106 H 0.06 0.09 0.07 -0.55 8.43 8.10 1ni0B1 GLY 106 HA2 0.03 0.06 0.32 -0.51 4.01 3.91 1ni0B1 GLY 106 HA3 0.04 0.10 0.56 -0.51 4.01 4.20 1ni0B1 ILE 107 H 0.04 0.17 0.17 -0.55 8.25 8.08 1ni0B1 ILE 107 HA -0.03 0.17 0.62 -0.75 4.18 4.19 1ni0B1 ILE 107 HB 0.01 -0.00 0.12 -0.04 1.89 1.98 1ni0B1 ILE 107 HG12 0.05 0.04 -0.11 -0.04 1.49 1.44 1ni0B1 ILE 107 HG13 0.03 -0.00 -0.00 -0.04 1.21 1.19 1ni0B1 ILE 107 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.89 1ni0B1 ILE 107 HD13 0.03 0.00 -0.01 -0.04 0.88 0.86 1ni0B1 ALA 108 H 0.13 0.29 -0.46 -0.55 8.40 7.81 1ni0B1 ALA 108 HA 0.15 0.18 0.91 -0.75 4.34 4.83 1ni0B1 ALA 108 HB3 0.08 0.05 0.02 -0.04 1.41 1.52 1ni0B1 ILE 109 H 0.11 0.17 0.13 -0.55 8.25 8.11 1ni0B1 ILE 109 HA -0.33 0.04 0.52 -0.75 4.18 3.66 1ni0B1 ILE 109 HB -0.19 0.01 -0.01 -0.04 1.89 1.66 1ni0B1 ILE 109 HG12 -0.30 0.01 -0.21 -0.04 1.49 0.95 1ni0B1 ILE 109 HG13 -0.07 0.02 -0.40 -0.04 1.21 0.72 1ni0B1 ILE 109 HG23 -0.07 0.01 -0.01 -0.04 0.93 0.82 1ni0B1 ILE 109 HD13 -0.68 0.04 -0.11 -0.04 0.88 0.09 1ni0B1 GLU 110 H -0.04 0.51 0.47 -0.55 8.60 8.99 1ni0B1 GLU 110 HA 0.09 0.14 0.87 -0.75 4.29 4.64 1ni0B1 GLU 110 HB2 0.06 0.08 0.07 -0.04 2.09 2.27 1ni0B1 GLU 110 HB3 0.06 -0.04 -0.01 -0.04 1.99 1.96 1ni0B1 GLU 110 HG2 0.07 -0.03 -0.13 -0.04 2.34 2.21 1ni0B1 GLU 110 HG3 0.06 -0.03 -0.11 -0.04 2.34 2.21 1ni0B1 ALA 111 H 0.07 0.42 0.35 -0.55 8.40 8.69 1ni0B1 ALA 111 HA 0.21 0.29 0.55 -0.75 4.34 4.63 1ni0B1 ALA 111 HB3 0.17 -0.01 0.02 -0.04 1.41 1.55 1ni0B1 ILE 112 H 0.10 0.54 0.35 -0.55 8.25 8.68 1ni0B1 ILE 112 HA 0.20 0.35 1.11 -0.75 4.18 5.09 1ni0B1 ILE 112 HB 0.08 -0.04 0.01 -0.04 1.89 1.89 1ni0B1 ILE 112 HG12 -0.02 0.02 -0.12 -0.04 1.49 1.33 1ni0B1 ILE 112 HG13 0.10 -0.16 -0.72 -0.04 1.21 0.39 1ni0B1 ILE 112 HG23 0.03 0.02 -0.15 -0.04 0.93 0.78 1ni0B1 ILE 112 HD13 -0.17 0.01 -0.15 -0.04 0.88 0.53 1ni0B1 TYR 113 H 0.36 0.73 0.38 -0.55 8.29 9.21 1ni0B1 TYR 113 HA 0.08 0.22 1.00 -0.75 4.56 5.11 1ni0B1 TYR 113 HB2 0.16 -0.07 0.01 -0.04 3.06 3.12 1ni0B1 TYR 113 HB3 0.12 0.07 -0.17 -0.04 2.98 2.96 1ni0B1 TYR 113 HD2 0.07 0.02 -0.30 -0.04 7.15 6.90 1ni0B1 TYR 113 HE2 0.03 0.08 -0.06 -0.04 6.85 6.86 1ni0B1 ARG 114 H 0.13 0.54 0.23 -0.55 8.46 8.81 1ni0B1 ARG 114 HA 0.19 0.31 1.08 -0.75 4.34 5.16 1ni0B1 ARG 114 HB2 0.07 0.01 -0.02 -0.04 1.90 1.92 1ni0B1 ARG 114 HB3 0.08 0.05 0.17 -0.04 1.80 2.07 1ni0B1 ARG 114 HG2 0.14 -0.10 -0.33 -0.04 1.67 1.34 1ni0B1 ARG 114 HG3 0.18 0.04 -0.08 -0.04 1.67 1.76 1ni0B1 ARG 114 HD2 0.09 0.03 -0.07 -0.04 3.22 3.23 1ni0B1 ARG 114 HD3 0.08 -0.00 -0.04 -0.04 3.22 3.22 1ni0B1 LEU 115 H 0.28 0.71 0.35 -0.55 8.37 9.17 1ni0B1 LEU 115 HA 0.17 0.16 0.96 -0.75 4.35 4.87 1ni0B1 LEU 115 HB2 0.37 0.00 0.09 -0.04 1.64 2.06 1ni0B1 LEU 115 HB3 0.13 0.04 -0.10 -0.04 1.64 1.67 1ni0B1 LEU 115 HG 0.36 -0.03 -0.13 -0.04 1.64 1.80 1ni0B1 LEU 115 HD13 0.10 0.01 -0.15 -0.04 0.93 0.84 1ni0B1 LEU 115 HD23 0.23 0.03 -0.25 -0.04 0.89 0.86 1ni0B1 GLU 116 H 0.10 0.15 0.15 -0.55 8.60 8.44 1ni0B1 GLU 116 HA 0.13 0.23 0.76 -0.75 4.29 4.65 1ni0B1 GLU 116 HB2 0.06 -0.12 0.06 -0.04 2.09 2.05 1ni0B1 GLU 116 HB3 0.07 0.07 0.13 -0.04 1.99 2.22 1ni0B1 GLU 116 HG2 0.09 -0.03 -0.01 -0.04 2.34 2.34 1ni0B1 GLU 116 HG3 0.06 0.03 0.03 -0.04 2.34 2.42 1ni0B1 PRO 117 HA 0.14 0.14 0.34 -0.51 4.44 4.54 1ni0B1 PRO 117 HB2 0.08 -0.11 0.10 -0.04 2.28 2.31 1ni0B1 PRO 117 HB3 0.15 0.26 0.11 -0.04 2.02 2.50 1ni0B1 PRO 117 HG2 0.09 0.09 -0.04 -0.04 2.03 2.13 1ni0B1 PRO 117 HG3 0.16 0.24 -0.22 -0.04 2.03 2.17 1ni0B1 PRO 117 HD2 0.08 0.05 0.16 -0.04 3.68 3.93 1ni0B1 PRO 117 HD3 0.12 0.15 0.08 -0.04 3.65 3.96 1ni0B1 LYS 118 H 0.05 0.15 -0.18 -0.55 8.42 7.89 1ni0B1 LYS 118 HA 0.02 0.04 0.37 -0.75 4.32 4.00 1ni0B1 LYS 118 HB2 0.01 0.02 0.07 -0.04 1.87 1.94 1ni0B1 LYS 118 HB3 0.03 0.03 0.10 -0.04 1.79 1.90 1ni0B1 LYS 118 HG2 0.03 -0.04 0.00 -0.04 1.46 1.42 1ni0B1 LYS 118 HG3 0.02 0.05 -0.11 -0.04 1.46 1.38 1ni0B1 LYS 118 HD2 0.02 0.01 -0.03 -0.04 1.69 1.64 1ni0B1 LYS 118 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1ni0B1 LYS 118 HE2 0.03 0.04 -0.01 -0.04 2.99 3.00 1ni0B1 LYS 118 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1ni0B1 ASP 119 H 0.01 0.37 -0.38 -0.55 8.40 7.86 1ni0B1 ASP 119 HA -0.05 0.06 0.38 -0.75 4.63 4.27 1ni0B1 ASP 119 HB2 0.04 0.08 0.06 -0.04 2.71 2.85 1ni0B1 ASP 119 HB3 0.01 -0.02 0.06 -0.04 2.70 2.72 1ni0B1 LEU 120 H -0.13 0.58 -0.33 -0.55 8.37 7.95 1ni0B1 LEU 120 HA -0.27 0.11 0.87 -0.75 4.35 4.31 1ni0B1 LEU 120 HB2 -0.55 0.18 -0.01 -0.04 1.64 1.22 1ni0B1 LEU 120 HB3 -1.40 -0.09 -0.01 -0.04 1.64 0.09 1ni0B1 LEU 120 HG -0.26 -0.02 -0.32 -0.04 1.64 0.99 1ni0B1 LEU 120 HD13 -1.36 0.02 -0.14 -0.04 0.93 -0.58 1ni0B1 LEU 120 HD23 -0.38 0.01 -0.10 -0.04 0.89 0.37 1ni0B1 GLU 121 H -0.13 0.42 -0.05 -0.55 8.60 8.30 1ni0B1 GLU 121 HA 0.02 0.02 0.36 -0.75 4.29 3.94 1ni0B1 GLU 121 HB2 -0.02 0.25 0.21 -0.04 2.09 2.50 1ni0B1 GLU 121 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.90 1ni0B1 GLU 121 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 1ni0B1 GLU 121 HG3 0.11 0.03 0.01 -0.04 2.34 2.45 1ni0B1 PHE 122 H -0.01 0.22 -0.34 -0.55 8.34 7.66 1ni0B1 PHE 122 HA -0.23 0.03 0.31 -0.75 4.62 3.96 1ni0B1 PHE 122 HB2 -0.17 0.04 0.06 -0.04 3.15 3.04 1ni0B1 PHE 122 HB3 -0.26 0.03 0.03 -0.04 3.06 2.81 1ni0B1 PHE 122 HD2 -0.79 0.00 -0.07 -0.04 7.28 6.37 1ni0B1 PHE 122 HE2 -0.50 0.00 -0.03 -0.04 7.38 6.82 1ni0B1 PHE 122 HZ -0.20 0.01 -0.02 -0.04 7.32 7.06 1ni0B1 TYR 123 H -0.32 0.21 -0.19 -0.55 8.29 7.44 1ni0B1 TYR 123 HA -0.87 0.02 0.49 -0.75 4.56 3.44 1ni0B1 TYR 123 HB2 -0.92 0.10 0.10 -0.04 3.06 2.30 1ni0B1 TYR 123 HB3 -1.76 -0.01 -0.08 -0.04 2.98 1.09 1ni0B1 TYR 123 HD2 -0.52 0.02 0.00 -0.04 7.15 6.61 1ni0B1 TYR 123 HE2 -1.14 0.02 0.03 -0.04 6.85 5.72 1ni0B1 TYR 124 H -0.67 0.59 -0.12 -0.55 8.29 7.54 1ni0B1 TYR 124 HA -0.34 -0.01 0.36 -0.75 4.56 3.81 1ni0B1 TYR 124 HB2 -0.15 0.08 0.08 -0.04 3.06 3.03 1ni0B1 TYR 124 HB3 -0.05 -0.06 0.00 -0.04 2.98 2.83 1ni0B1 TYR 124 HD2 -0.02 -0.05 -0.11 -0.04 7.15 6.92 1ni0B1 TYR 124 HE2 0.17 0.05 -0.09 -0.04 6.85 6.93 1ni0B1 ASP 125 H -0.24 0.72 -0.12 -0.55 8.40 8.22 1ni0B1 ASP 125 HA -0.08 -0.01 0.45 -0.75 4.63 4.24 1ni0B1 ASP 125 HB2 -0.31 0.15 0.16 -0.04 2.71 2.67 1ni0B1 ASP 125 HB3 -0.16 -0.05 0.02 -0.04 2.70 2.46 1ni0B1 LYS 126 H -0.56 0.54 -0.04 -0.55 8.42 7.80 1ni0B1 LYS 126 HA -0.21 -0.02 0.29 -0.75 4.32 3.62 1ni0B1 LYS 126 HB2 -0.68 -0.00 0.11 -0.04 1.87 1.25 1ni0B1 LYS 126 HB3 -0.68 0.11 0.18 -0.04 1.79 1.36 1ni0B1 LYS 126 HG2 0.15 0.01 -0.30 -0.04 1.46 1.28 1ni0B1 LYS 126 HG3 -0.06 -0.04 -0.01 -0.04 1.46 1.30 1ni0B1 LYS 126 HD2 -0.18 0.01 -0.01 -0.04 1.69 1.46 1ni0B1 LYS 126 HD3 0.22 -0.01 -0.04 -0.04 1.68 1.81 1ni0B1 LYS 126 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 1ni0B1 LYS 126 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1ni0B1 TRP 127 H -0.40 0.65 -0.18 -0.55 7.97 7.49 1ni0B1 TRP 127 HA 0.10 0.02 0.43 -0.75 4.62 4.41 1ni0B1 TRP 127 HB2 0.11 0.06 0.07 -0.04 3.23 3.44 1ni0B1 TRP 127 HB3 0.12 -0.08 -0.05 -0.04 3.23 3.18 1ni0B1 TRP 127 HD1 0.11 -0.04 -0.15 -0.04 7.22 7.10 1ni0B1 TRP 127 HE1 0.23 -0.01 -0.11 -0.04 10.20 10.27 1ni0B1 TRP 127 HE3 0.26 -0.03 -0.10 -0.04 7.59 7.68 1ni0B1 TRP 127 HZ2 -0.03 0.02 -0.27 -0.04 7.44 7.12 1ni0B1 TRP 127 HZ3 0.52 0.00 -0.15 -0.04 7.13 7.46 1ni0B1 TRP 127 HH2 0.03 0.01 -0.17 -0.04 7.19 7.02 1ni0B1 GLU 128 H 0.14 0.73 -0.04 -0.55 8.60 8.89 1ni0B1 GLU 128 HA 0.17 -0.07 0.37 -0.75 4.29 4.00 1ni0B1 GLU 128 HB2 0.03 0.11 0.24 -0.04 2.09 2.43 1ni0B1 GLU 128 HB3 0.04 -0.07 0.03 -0.04 1.99 1.95 1ni0B1 GLU 128 HG2 0.07 0.17 0.10 -0.04 2.34 2.64 1ni0B1 GLU 128 HG3 -0.00 -0.04 -0.03 -0.04 2.34 2.22 1ni0B1 ARG 129 H 0.06 0.87 -0.02 -0.55 8.46 8.82 1ni0B1 ARG 129 HA 0.14 -0.03 0.35 -0.75 4.34 4.04 1ni0B1 ARG 129 HB2 -0.00 0.01 0.05 -0.04 1.90 1.92 1ni0B1 ARG 129 HB3 0.02 0.11 0.03 -0.04 1.80 1.92 1ni0B1 ARG 129 HG2 0.07 -0.01 -0.04 -0.04 1.67 1.64 1ni0B1 ARG 129 HG3 0.06 -0.04 0.05 -0.04 1.67 1.70 1ni0B1 ARG 129 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.12 1ni0B1 ARG 129 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1ni0B1 LYS 130 H 0.19 0.47 -0.34 -0.55 8.42 8.19 1ni0B1 LYS 130 HA 0.12 0.02 0.53 -0.75 4.32 4.24 1ni0B1 LYS 130 HB2 0.15 -0.03 0.08 -0.04 1.87 2.03 1ni0B1 LYS 130 HB3 0.25 0.10 0.16 -0.04 1.79 2.26 1ni0B1 LYS 130 HG2 0.15 -0.05 -0.01 -0.04 1.46 1.51 1ni0B1 LYS 130 HG3 0.15 0.01 -0.20 -0.04 1.46 1.38 1ni0B1 LYS 130 HD2 0.07 -0.04 0.03 -0.04 1.69 1.71 1ni0B1 LYS 130 HD3 0.08 -0.01 0.14 -0.04 1.68 1.85 1ni0B1 LYS 130 HE2 0.06 -0.01 0.01 -0.04 2.99 3.00 1ni0B1 LYS 130 HE3 0.09 0.02 0.01 -0.04 2.99 3.07 1ni0B1 TRP 131 H 0.39 0.62 -0.03 -0.55 7.97 8.40 1ni0B1 TRP 131 HA 0.07 0.03 0.50 -0.75 4.62 4.46 1ni0B1 TRP 131 HB2 0.08 0.01 0.07 -0.04 3.23 3.35 1ni0B1 TRP 131 HB3 0.05 0.08 0.20 -0.04 3.23 3.52 1ni0B1 TRP 131 HD1 0.02 0.10 -0.13 -0.04 7.22 7.17 1ni0B1 TRP 131 HE1 0.00 -0.01 -0.22 -0.04 10.20 9.93 1ni0B1 TRP 131 HE3 -0.08 0.07 -0.11 -0.04 7.59 7.43 1ni0B1 TRP 131 HZ2 0.00 0.03 -0.00 -0.04 7.44 7.43 1ni0B1 TRP 131 HZ3 -0.23 0.01 -0.03 -0.04 7.13 6.84 1ni0B1 TRP 131 HH2 -0.07 0.01 0.00 -0.04 7.19 7.09 1ni0B1 TYR 132 H 0.48 0.65 0.01 -0.55 8.29 8.88 1ni0B1 TYR 132 HA -0.39 0.01 0.32 -0.75 4.56 3.75 1ni0B1 TYR 132 HB2 0.24 -0.01 0.09 -0.04 3.06 3.34 1ni0B1 TYR 132 HB3 0.12 0.04 0.09 -0.04 2.98 3.18 1ni0B1 TYR 132 HD2 0.11 -0.00 -0.08 -0.04 7.15 7.13 1ni0B1 TYR 132 HE2 0.12 -0.02 -0.04 -0.04 6.85 6.87 1ni0B1 SER 133 H 0.20 0.49 -0.14 -0.55 8.46 8.46 1ni0B1 SER 133 HA 0.08 -0.05 0.30 -0.75 4.49 4.07 1ni0B1 SER 133 HB2 0.05 -0.10 0.09 -0.04 3.95 3.95 1ni0B1 SER 133 HB3 0.10 0.40 0.26 -0.04 3.93 4.65 1ni0B1 ASP 134 H -0.07 0.16 -0.47 -0.55 8.40 7.47 1ni0B1 ASP 134 HA -0.13 0.22 0.94 -0.75 4.63 4.90 1ni0B1 ASP 134 HB2 -0.04 0.02 -0.25 -0.04 2.71 2.40 1ni0B1 ASP 134 HB3 -0.07 -0.21 0.20 -0.04 2.70 2.57 1ni0B1 GLY 135 H -0.13 0.10 0.15 -0.55 8.43 8.00 1ni0B1 GLY 135 HA2 -0.24 0.12 0.45 -0.51 4.01 3.83 1ni0B1 GLY 135 HA3 -0.15 -0.03 0.32 -0.51 4.01 3.63 1ni0B1 HIS 136 H -0.30 0.22 -0.16 -0.55 8.41 7.63 1ni0B1 HIS 136 HA -1.86 0.13 0.29 -0.75 4.63 2.44 1ni0B1 HIS 136 HB2 -0.50 0.20 0.07 -0.04 3.26 3.00 1ni0B1 HIS 136 HB3 -1.07 -0.13 0.19 -0.04 3.20 2.15 1ni0B1 HIS 136 HD2 -0.67 0.13 -0.01 -0.04 6.97 6.38 1ni0B1 HIS 136 HE1 -0.16 -0.08 -0.00 -0.04 7.75 7.47 1ni0B1 LYS 137 H -0.29 0.17 -0.06 -0.55 8.42 7.69 1ni0B1 LYS 137 HA 0.01 0.13 0.86 -0.75 4.32 4.57 1ni0B1 LYS 137 HB2 -0.00 0.04 -0.04 -0.04 1.87 1.83 1ni0B1 LYS 137 HB3 -0.05 0.07 -0.08 -0.04 1.79 1.68 1ni0B1 LYS 137 HG2 -0.11 -0.14 -0.08 -0.04 1.46 1.09 1ni0B1 LYS 137 HG3 -0.03 0.03 0.04 -0.04 1.46 1.47 1ni0B1 LYS 137 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1ni0B1 LYS 137 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.60 1ni0B1 LYS 137 HE2 -0.03 -0.00 0.03 -0.04 2.99 2.94 1ni0B1 LYS 137 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 1ni0B1 ASP 138 H 0.17 0.09 0.04 -0.55 8.40 8.15 1ni0B1 ASP 138 HA 0.30 0.11 0.30 -0.75 4.63 4.58 1ni0B1 ASP 138 HB2 0.01 -0.03 0.03 -0.04 2.71 2.67 1ni0B1 ASP 138 HB3 0.13 -0.01 -0.18 -0.04 2.70 2.60 1ni0B1 ILE 139 H 0.20 0.57 0.33 -0.55 8.25 8.80 1ni0B1 ILE 139 HA 0.10 0.09 0.57 -0.75 4.18 4.19 1ni0B1 ILE 139 HB -0.04 -0.13 0.08 -0.04 1.89 1.76 1ni0B1 ILE 139 HG12 0.26 0.08 0.15 -0.04 1.49 1.94 1ni0B1 ILE 139 HG13 0.16 -0.08 0.01 -0.04 1.21 1.25 1ni0B1 ILE 139 HG23 0.03 0.01 -0.03 -0.04 0.93 0.89 1ni0B1 ILE 139 HD13 0.18 0.01 -0.10 -0.04 0.88 0.93 1ni0B1 ASN 140 H 0.07 0.12 0.16 -0.55 8.53 8.33 1ni0B1 ASN 140 HA 0.14 0.43 0.92 -0.75 4.76 5.50 1ni0B1 ASN 140 HB2 0.09 -0.00 0.15 -0.04 2.88 3.07 1ni0B1 ASN 140 HB3 0.07 -0.04 0.16 -0.04 2.79 2.94 1ni0B1 ASN 140 HD21 0.11 -0.05 0.01 -0.04 7.03 7.05 1ni0B1 ASN 140 HD22 0.11 0.00 0.01 -0.04 7.74 7.83 1ni0B1 ASN 141 H 0.07 0.43 0.28 -0.55 8.53 8.77 1ni0B1 ASN 141 HA -0.03 0.10 0.30 -0.75 4.76 4.37 1ni0B1 ASN 141 HB2 0.20 -0.05 0.01 -0.04 2.88 2.99 1ni0B1 ASN 141 HB3 0.09 0.06 0.04 -0.04 2.79 2.93 1ni0B1 ASN 141 HD21 0.03 -0.06 -0.03 -0.04 7.03 6.92 1ni0B1 ASN 141 HD22 0.15 0.04 -0.03 -0.04 7.74 7.86 1ni0B1 PRO 142 HA 0.03 0.09 0.46 -0.51 4.44 4.51 1ni0B1 PRO 142 HB2 0.07 0.05 -0.05 -0.04 2.28 2.31 1ni0B1 PRO 142 HB3 -0.09 0.02 -0.00 -0.04 2.02 1.91 1ni0B1 PRO 142 HG2 -1.01 0.00 -0.12 -0.04 2.03 0.87 1ni0B1 PRO 142 HG3 -1.22 0.01 -0.06 -0.04 2.03 0.72 1ni0B1 PRO 142 HD2 -0.29 0.01 0.08 -0.04 3.68 3.44 1ni0B1 PRO 142 HD3 -0.20 0.08 -0.32 -0.04 3.65 3.17 1ni0B1 LYS 143 H 0.14 0.09 0.14 -0.55 8.42 8.24 1ni0B1 LYS 143 HA 0.14 0.40 0.94 -0.75 4.32 5.05 1ni0B1 LYS 143 HB2 0.10 -0.09 -0.06 -0.04 1.87 1.78 1ni0B1 LYS 143 HB3 0.10 -0.08 -0.22 -0.04 1.79 1.55 1ni0B1 LYS 143 HG2 0.08 0.04 -0.11 -0.04 1.46 1.42 1ni0B1 LYS 143 HG3 0.07 -0.08 -0.10 -0.04 1.46 1.31 1ni0B1 LYS 143 HD2 0.09 0.04 -0.49 -0.04 1.69 1.28 1ni0B1 LYS 143 HD3 0.09 0.08 -0.37 -0.04 1.68 1.44 1ni0B1 LYS 143 HE2 0.05 -0.07 -0.08 -0.04 2.99 2.85 1ni0B1 LYS 143 HE3 0.07 -0.09 -0.10 -0.04 2.99 2.82 1ni0B1 ILE 144 H 0.18 0.56 0.13 -0.55 8.25 8.57 1ni0B1 ILE 144 HA -0.39 0.20 0.85 -0.75 4.18 4.08 1ni0B1 ILE 144 HB 0.10 -0.05 0.06 -0.04 1.89 1.96 1ni0B1 ILE 144 HG12 -0.49 0.01 -0.18 -0.04 1.49 0.80 1ni0B1 ILE 144 HG13 0.22 0.05 -0.27 -0.04 1.21 1.17 1ni0B1 ILE 144 HG23 -0.61 0.01 -0.12 -0.04 0.93 0.16 1ni0B1 ILE 144 HD13 0.09 0.00 -0.13 -0.04 0.88 0.81 1ni0B1 PRO 145 HA 0.06 0.23 0.66 -0.51 4.44 4.88 1ni0B1 PRO 145 HB2 0.13 -0.16 0.13 -0.04 2.28 2.34 1ni0B1 PRO 145 HB3 0.08 0.08 0.14 -0.04 2.02 2.28 1ni0B1 PRO 145 HG2 0.17 0.07 0.09 -0.04 2.03 2.32 1ni0B1 PRO 145 HG3 0.11 0.09 0.03 -0.04 2.03 2.22 1ni0B1 PRO 145 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 1ni0B1 PRO 145 HD3 0.03 0.41 0.23 -0.04 3.65 4.28 1ni0B1 VAL 146 H 0.02 0.61 0.26 -0.55 8.24 8.58 1ni0B1 VAL 146 HA 0.15 0.07 0.31 -0.75 4.13 3.90 1ni0B1 VAL 146 HB -0.02 0.02 0.07 -0.04 2.12 2.15 1ni0B1 VAL 146 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 1ni0B1 VAL 146 HG23 -0.19 0.07 -0.10 -0.04 0.95 0.69 1ni0B1 LYS 147 H 0.03 0.09 -0.28 -0.55 8.42 7.71 1ni0B1 LYS 147 HA -0.03 0.11 0.41 -0.75 4.32 4.06 1ni0B1 LYS 147 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 1ni0B1 LYS 147 HB3 0.05 -0.04 0.04 -0.04 1.79 1.81 1ni0B1 LYS 147 HG2 0.04 0.02 -0.24 -0.04 1.46 1.24 1ni0B1 LYS 147 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.43 1ni0B1 LYS 147 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 1ni0B1 LYS 147 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1ni0B1 LYS 147 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 1ni0B1 LYS 147 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1ni0B1 TYR 148 H 0.16 0.25 -0.28 -0.55 8.29 7.87 1ni0B1 TYR 148 HA 0.08 0.08 0.50 -0.75 4.56 4.47 1ni0B1 TYR 148 HB2 0.10 -0.05 0.09 -0.04 3.06 3.16 1ni0B1 TYR 148 HB3 -0.01 0.15 0.12 -0.04 2.98 3.19 1ni0B1 TYR 148 HD2 -0.09 -0.00 -0.16 -0.04 7.15 6.85 1ni0B1 TYR 148 HE2 -0.46 0.04 -0.01 -0.04 6.85 6.38 1ni0B1 VAL 149 H -0.00 0.40 -0.10 -0.55 8.24 7.98 1ni0B1 VAL 149 HA -0.15 0.03 0.27 -0.75 4.13 3.52 1ni0B1 VAL 149 HB -0.24 0.03 0.04 -0.04 2.12 1.91 1ni0B1 VAL 149 HG13 -0.38 0.00 -0.24 -0.04 0.97 0.31 1ni0B1 VAL 149 HG23 -1.23 0.01 -0.13 -0.04 0.95 -0.43 1ni0B1 MET 150 H -0.20 0.45 -0.38 -0.55 8.47 7.79 1ni0B1 MET 150 HA -0.63 0.05 0.39 -0.75 4.52 3.58 1ni0B1 MET 150 HB2 -0.14 0.06 0.08 -0.04 2.15 2.11 1ni0B1 MET 150 HB3 -0.13 -0.03 0.02 -0.04 2.03 1.86 1ni0B1 MET 150 HG2 -0.72 -0.06 -0.06 -0.04 2.63 1.75 1ni0B1 MET 150 HG3 -0.24 0.29 0.04 -0.04 2.56 2.62 1ni0B1 MET 150 HE3 -0.04 -0.01 -0.17 -0.04 2.10 1.85 1ni0B1 GLU 151 H -0.17 0.26 -0.28 -0.55 8.60 7.86 1ni0B1 GLU 151 HA -0.15 0.22 0.94 -0.75 4.29 4.54 1ni0B1 GLU 151 HB2 -0.21 0.01 0.10 -0.04 2.09 1.95 1ni0B1 GLU 151 HB3 -0.57 -0.01 0.11 -0.04 1.99 1.48 1ni0B1 GLU 151 HG2 -0.41 0.01 -0.01 -0.04 2.34 1.90 1ni0B1 GLU 151 HG3 -0.19 -0.01 0.09 -0.04 2.34 2.19 1ni0B1 HIS 152 H -0.20 0.38 0.02 -0.55 8.41 8.06 1ni0B1 HIS 152 HA -0.13 0.14 0.77 -0.75 4.63 4.66 1ni0B1 HIS 152 HB2 -0.36 0.04 0.09 -0.04 3.26 2.99 1ni0B1 HIS 152 HB3 -0.21 -0.09 0.11 -0.04 3.20 2.98 1ni0B1 HIS 152 HD2 -0.22 -0.01 0.02 -0.04 6.97 6.71 1ni0B1 HIS 152 HE1 -0.48 -0.05 0.01 -0.04 7.75 7.19 1ni0B1 GLY 153 H 0.06 0.35 -0.05 -0.55 8.43 8.24 1ni0B1 GLY 153 HA2 0.13 0.06 0.71 -0.51 4.01 4.40 1ni0B1 GLY 153 HA3 0.24 -0.01 0.27 -0.51 4.01 4.00 1ni0B1 THR 154 H 0.10 0.41 0.33 -0.55 8.28 8.58 1ni0B1 THR 154 HA 0.01 0.13 0.73 -0.75 4.39 4.50 1ni0B1 THR 154 HB 0.04 -0.04 0.21 -0.04 4.32 4.49 1ni0B1 THR 154 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.96 1ni0B1 LYS 155 H -0.14 0.20 0.18 -0.55 8.42 8.10 1ni0B1 LYS 155 HA -0.86 0.09 0.61 -0.75 4.32 3.41 1ni0B1 LYS 155 HB2 -0.35 0.07 0.16 -0.04 1.87 1.71 1ni0B1 LYS 155 HB3 -0.23 -0.02 0.11 -0.04 1.79 1.60 1ni0B1 LYS 155 HG2 -0.47 -0.02 -0.02 -0.04 1.46 0.91 1ni0B1 LYS 155 HG3 -1.20 -0.01 -0.01 -0.04 1.46 0.19 1ni0B1 LYS 155 HD2 -0.06 0.02 -0.00 -0.04 1.69 1.61 1ni0B1 LYS 155 HD3 -0.15 -0.03 -0.09 -0.04 1.68 1.37 1ni0B1 LYS 155 HE2 -0.08 0.08 0.01 -0.04 2.99 2.96 1ni0B1 LYS 155 HE3 0.10 -0.02 0.00 -0.04 2.99 3.03 1ni0B1 ILE 156 H -0.19 0.68 0.43 -0.55 8.25 8.62 1ni0B1 ILE 156 HA -0.06 0.22 1.02 -0.75 4.18 4.60 1ni0B1 ILE 156 HB -0.00 0.00 0.10 -0.04 1.89 1.95 1ni0B1 ILE 156 HG12 -0.04 0.07 -0.06 -0.04 1.49 1.41 1ni0B1 ILE 156 HG13 0.00 -0.02 -0.18 -0.04 1.21 0.97 1ni0B1 ILE 156 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.76 1ni0B1 ILE 156 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 1ni0B1 TYR 157 H -0.08 0.19 0.09 -0.55 8.29 7.94 1ni0B1 TYR 157 HA -0.06 0.13 0.52 -0.75 4.56 4.39 1ni0B1 TYR 157 HB2 -0.05 0.17 -0.11 -0.04 3.06 3.03 1ni0B1 TYR 157 HB3 -0.06 -0.17 0.00 -0.04 2.98 2.72 1ni0B1 TYR 157 HD2 -0.04 -0.06 -0.24 -0.04 7.15 6.77 1ni0B1 TYR 157 HE2 -0.03 0.01 -0.26 -0.04 6.85 6.53 1ni0B1 ALA 158 H -0.58 0.27 0.15 -0.55 8.40 7.71 1ni0B1 ALA 158 HA -0.22 0.18 0.97 -0.75 4.34 4.51 1ni0B1 ALA 158 HB3 -0.16 0.01 0.02 -0.04 1.41 1.24 1ni0B1 ALA 159 H -0.15 0.24 0.17 -0.55 8.40 8.11 1ni0B1 ALA 159 HA -0.19 0.13 0.41 -0.75 4.34 3.95 1ni0B1 ALA 159 HB3 -0.01 0.01 0.16 -0.04 1.41 1.54