============================================================================= 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. TYR 27 0.840 -59.669 27.559 -62.328 -99.200 -91.000 PHE 29 1.000 -57.352 22.718 -66.596 -99.200 -91.000 TRP 36 1.040 -63.824 24.442 -75.289 -99.200 -91.000 TRP6 36 1.020 -62.180 25.992 -75.964 -99.200 -91.000 TRP 47 1.040 -72.318 24.237 -73.248 -99.200 -91.000 TRP6 47 1.020 -72.844 21.952 -73.493 -99.200 -91.000 TRP 50 1.040 -70.541 19.455 -69.438 -99.200 -91.000 TRP6 50 1.020 -69.504 17.453 -68.736 -99.200 -91.000 TYR 60 0.840 -67.136 15.879 -77.283 -99.200 -91.000 TYR 75 0.840 -46.708 20.104 -64.041 -99.200 -91.000 PHE 80 1.000 -54.359 21.527 -75.602 -99.200 -91.000 TYR 94 0.840 -65.374 28.398 -82.723 -99.200 -91.000 PHE 95 1.000 -66.047 34.712 -76.856 -99.200 -91.000 TYR 104 0.840 -75.937 26.718 -62.125 -99.200 -91.000 TRP 106 1.040 -75.215 24.515 -66.691 -99.200 -91.000 TRP6 106 1.020 -74.271 23.940 -68.775 -99.200 -91.000 PHE 108 1.000 -71.258 29.232 -69.351 -99.200 -91.000 HIS 110 0.900 -64.094 33.806 -63.406 -99.200 -91.000 TRP 111 1.040 -67.951 34.708 -70.632 -99.200 -91.000 TRP6 111 1.020 -69.048 33.859 -72.540 -99.200 -91.000 PHE 130 1.000 -85.892 37.871-110.019 -99.200 -91.000 TYR 153 0.840 -76.661 39.591-102.554 -99.200 -91.000 PHE 154 1.000 -71.618 33.126 -99.827 -99.200 -91.000 TRP 162 1.040 -80.934 53.496-107.150 -99.200 -91.000 TRP6 162 1.020 -82.671 52.684-108.524 -99.200 -91.000 HIS 172 0.900 -83.830 56.823 -97.015 -99.200 -91.000 PHE 174 1.000 -85.127 49.264 -97.170 -99.200 -91.000 TYR 184 0.840 -74.922 37.024 -97.135 -99.200 -91.000 TYR 202 0.840 -87.358 56.853-112.431 -99.200 -91.000 HIS 208 0.900 -71.734 39.180-106.558 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ngbE1 GLN 1 HA 0.07 -0.07 0.22 -0.75 4.36 3.82 3ngbE1 GLN 1 HB2 0.05 0.02 0.03 -0.04 2.15 2.21 3ngbE1 GLN 1 HB3 0.04 -0.02 0.04 -0.04 2.02 2.05 3ngbE1 GLN 1 HG2 0.03 -0.02 0.03 -0.04 2.40 2.40 3ngbE1 GLN 1 HG3 0.03 -0.02 0.05 -0.04 2.39 2.40 3ngbE1 GLN 1 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 3ngbE1 GLN 1 HE22 0.03 0.03 0.02 -0.04 7.69 7.74 3ngbE1 VAL 2 H 0.07 0.04 0.11 -0.55 8.24 7.91 3ngbE1 VAL 2 HA 0.07 0.11 0.53 -0.75 4.13 4.08 3ngbE1 VAL 2 HB -0.21 -0.03 0.10 -0.04 2.12 1.93 3ngbE1 VAL 2 HG13 -0.48 -0.02 -0.24 -0.04 0.97 0.19 3ngbE1 VAL 2 HG23 -0.18 -0.00 -0.02 -0.04 0.95 0.71 3ngbE1 GLN 3 H 0.09 0.55 0.42 -0.55 8.47 8.98 3ngbE1 GLN 3 HA 0.11 0.12 0.87 -0.75 4.36 4.70 3ngbE1 GLN 3 HB2 0.07 0.11 -0.19 -0.04 2.15 2.09 3ngbE1 GLN 3 HB3 0.05 -0.03 0.07 -0.04 2.02 2.07 3ngbE1 GLN 3 HG2 0.05 -0.04 -0.23 -0.04 2.40 2.15 3ngbE1 GLN 3 HG3 0.07 0.01 0.05 -0.04 2.39 2.48 3ngbE1 GLN 3 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 3ngbE1 GLN 3 HE22 0.05 0.00 -0.04 -0.04 7.69 7.66 3ngbE1 LEU 4 H 0.09 0.25 0.13 -0.55 8.37 8.30 3ngbE1 LEU 4 HA 0.04 0.30 1.06 -0.75 4.35 5.00 3ngbE1 LEU 4 HB2 0.07 0.05 -0.10 -0.04 1.64 1.61 3ngbE1 LEU 4 HB3 0.00 -0.04 -0.12 -0.04 1.64 1.44 3ngbE1 LEU 4 HG 0.02 0.04 -0.18 -0.04 1.64 1.48 3ngbE1 LEU 4 HD13 0.05 0.04 -0.55 -0.04 0.93 0.43 3ngbE1 LEU 4 HD23 -0.09 0.00 -0.36 -0.04 0.89 0.40 3ngbE1 VAL 5 H 0.01 0.80 0.26 -0.55 8.24 8.76 3ngbE1 VAL 5 HA 0.05 0.09 0.97 -0.75 4.13 4.49 3ngbE1 VAL 5 HB 0.00 -0.01 0.18 -0.04 2.12 2.24 3ngbE1 VAL 5 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 3ngbE1 VAL 5 HG23 0.02 -0.00 -0.12 -0.04 0.95 0.81 3ngbE1 GLN 6 H 0.06 0.09 0.25 -0.55 8.47 8.32 3ngbE1 GLN 6 HA 0.07 0.22 0.88 -0.75 4.36 4.78 3ngbE1 GLN 6 HB2 0.09 0.01 0.04 -0.04 2.15 2.25 3ngbE1 GLN 6 HB3 0.13 0.05 0.11 -0.04 2.02 2.26 3ngbE1 GLN 6 HG2 0.05 0.06 -0.03 -0.04 2.40 2.44 3ngbE1 GLN 6 HG3 0.08 -0.06 0.02 -0.04 2.39 2.39 3ngbE1 GLN 6 HE21 0.10 0.47 0.19 -0.04 6.97 7.69 3ngbE1 GLN 6 HE22 0.14 0.11 -0.09 -0.04 7.69 7.81 3ngbE1 SER 7 H 0.10 0.26 0.25 -0.55 8.46 8.52 3ngbE1 SER 7 HA 0.05 0.08 0.49 -0.75 4.49 4.35 3ngbE1 SER 7 HB2 0.04 -0.07 0.29 -0.04 3.95 4.16 3ngbE1 SER 7 HB3 0.07 -0.08 0.23 -0.04 3.93 4.11 3ngbE1 GLY 8 H 0.03 0.05 0.18 -0.55 8.43 8.15 3ngbE1 GLY 8 HA2 0.03 0.17 0.71 -0.51 4.01 4.41 3ngbE1 GLY 8 HA3 0.02 0.01 0.38 -0.51 4.01 3.91 3ngbE1 GLY 9 H 0.02 0.05 0.20 -0.55 8.43 8.15 3ngbE1 GLY 9 HA2 0.02 0.17 0.48 -0.51 4.01 4.17 3ngbE1 GLY 9 HA3 0.02 -0.02 0.38 -0.51 4.01 3.88 3ngbE1 GLN 10 H 0.01 0.59 0.37 -0.55 8.47 8.89 3ngbE1 GLN 10 HA -0.00 0.13 0.91 -0.75 4.36 4.64 3ngbE1 GLN 10 HB2 -0.03 -0.04 -0.01 -0.04 2.15 2.03 3ngbE1 GLN 10 HB3 -0.02 0.00 -0.01 -0.04 2.02 1.95 3ngbE1 GLN 10 HG2 -0.01 0.05 -0.15 -0.04 2.40 2.24 3ngbE1 GLN 10 HG3 -0.02 0.12 -0.40 -0.04 2.39 2.05 3ngbE1 GLN 10 HE21 -0.04 0.23 -0.04 -0.04 6.97 7.08 3ngbE1 GLN 10 HE22 -0.02 0.05 -0.01 -0.04 7.69 7.67 3ngbE1 MET 11 H -0.00 0.21 0.17 -0.55 8.47 8.30 3ngbE1 MET 11 HA 0.01 0.18 1.06 -0.75 4.52 5.01 3ngbE1 MET 11 HB2 0.00 -0.02 0.14 -0.04 2.15 2.23 3ngbE1 MET 11 HB3 0.01 0.07 0.10 -0.04 2.03 2.17 3ngbE1 MET 11 HG2 0.01 0.04 -0.22 -0.04 2.63 2.41 3ngbE1 MET 11 HG3 0.01 -0.02 -0.08 -0.04 2.56 2.43 3ngbE1 MET 11 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 3ngbE1 LYS 12 H 0.01 0.61 0.25 -0.55 8.42 8.74 3ngbE1 LYS 12 HA -0.01 0.18 0.90 -0.75 4.32 4.64 3ngbE1 LYS 12 HB2 -0.01 -0.02 -0.21 -0.04 1.87 1.59 3ngbE1 LYS 12 HB3 -0.01 0.07 -0.16 -0.04 1.79 1.64 3ngbE1 LYS 12 HG2 -0.05 0.00 -0.31 -0.04 1.46 1.07 3ngbE1 LYS 12 HG3 -0.03 -0.02 -0.09 -0.04 1.46 1.28 3ngbE1 LYS 12 HD2 -0.02 0.25 -0.56 -0.04 1.69 1.32 3ngbE1 LYS 12 HD3 -0.04 -0.06 -0.41 -0.04 1.68 1.13 3ngbE1 LYS 12 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 3ngbE1 LYS 12 HE3 -0.06 -0.05 -0.07 -0.04 2.99 2.78 3ngbE1 LYS 13 H -0.01 0.13 0.15 -0.55 8.42 8.13 3ngbE1 LYS 13 HA 0.01 0.35 0.92 -0.75 4.32 4.85 3ngbE1 LYS 13 HB2 -0.00 -0.10 0.04 -0.04 1.87 1.77 3ngbE1 LYS 13 HB3 0.01 0.11 0.05 -0.04 1.79 1.92 3ngbE1 LYS 13 HG2 0.01 0.11 -0.03 -0.04 1.46 1.51 3ngbE1 LYS 13 HG3 0.00 -0.07 -0.18 -0.04 1.46 1.17 3ngbE1 LYS 13 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 3ngbE1 LYS 13 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 3ngbE1 LYS 13 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 3ngbE1 LYS 13 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 3ngbE1 PRO 14 HA 0.00 0.08 0.24 -0.51 4.44 4.26 3ngbE1 PRO 14 HB2 0.00 0.01 0.15 -0.04 2.28 2.40 3ngbE1 PRO 14 HB3 0.01 -0.00 0.06 -0.04 2.02 2.04 3ngbE1 PRO 14 HG2 0.03 -0.00 0.11 -0.04 2.03 2.12 3ngbE1 PRO 14 HG3 0.03 -0.01 -0.14 -0.04 2.03 1.87 3ngbE1 PRO 14 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 3ngbE1 PRO 14 HD3 0.03 0.48 0.18 -0.04 3.65 4.30 3ngbE1 GLY 15 H -0.01 0.27 0.25 -0.55 8.43 8.39 3ngbE1 GLY 15 HA2 -0.02 -0.01 0.39 -0.51 4.01 3.87 3ngbE1 GLY 15 HA3 -0.01 0.17 0.87 -0.51 4.01 4.53 3ngbE1 GLU 16 H -0.02 0.43 -0.10 -0.55 8.60 8.37 3ngbE1 GLU 16 HA -0.03 0.05 0.50 -0.75 4.29 4.06 3ngbE1 GLU 16 HB2 -0.02 -0.02 0.10 -0.04 2.09 2.11 3ngbE1 GLU 16 HB3 -0.03 0.04 0.16 -0.04 1.99 2.12 3ngbE1 GLU 16 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 3ngbE1 GLU 16 HG3 -0.01 0.07 -0.03 -0.04 2.34 2.33 3ngbE1 SER 17 H -0.05 0.13 0.24 -0.55 8.46 8.24 3ngbE1 SER 17 HA -0.07 0.33 1.04 -0.75 4.49 5.04 3ngbE1 SER 17 HB2 -0.08 0.09 -0.04 -0.04 3.95 3.88 3ngbE1 SER 17 HB3 -0.06 -0.14 0.11 -0.04 3.93 3.79 3ngbE1 MET 18 H -0.12 0.47 0.28 -0.55 8.47 8.56 3ngbE1 MET 18 HA -0.09 0.18 0.92 -0.75 4.52 4.78 3ngbE1 MET 18 HB2 -0.15 0.01 -0.01 -0.04 2.15 1.96 3ngbE1 MET 18 HB3 -0.13 0.01 -0.12 -0.04 2.03 1.75 3ngbE1 MET 18 HG2 -0.22 -0.01 0.08 -0.04 2.63 2.44 3ngbE1 MET 18 HG3 -0.27 0.01 -0.37 -0.04 2.56 1.89 3ngbE1 MET 18 HE3 -0.17 0.02 -0.12 -0.04 2.10 1.80 3ngbE1 ARG 19 H -0.10 0.23 0.10 -0.55 8.46 8.14 3ngbE1 ARG 19 HA -0.14 0.40 0.91 -0.75 4.34 4.76 3ngbE1 ARG 19 HB2 -0.08 -0.04 -0.20 -0.04 1.90 1.54 3ngbE1 ARG 19 HB3 -0.06 -0.04 0.07 -0.04 1.80 1.74 3ngbE1 ARG 19 HG2 -0.04 0.01 -0.11 -0.04 1.67 1.49 3ngbE1 ARG 19 HG3 -0.10 0.04 -0.03 -0.04 1.67 1.54 3ngbE1 ARG 19 HD2 -0.14 -0.02 -0.11 -0.04 3.22 2.91 3ngbE1 ARG 19 HD3 -0.10 -0.01 -0.09 -0.04 3.22 2.98 3ngbE1 ILE 20 H -0.17 0.56 0.30 -0.55 8.25 8.39 3ngbE1 ILE 20 HA 0.01 0.18 1.03 -0.75 4.18 4.65 3ngbE1 ILE 20 HB 0.04 0.01 0.06 -0.04 1.89 1.96 3ngbE1 ILE 20 HG12 -0.37 0.04 0.05 -0.04 1.49 1.18 3ngbE1 ILE 20 HG13 -0.33 -0.03 -0.14 -0.04 1.21 0.66 3ngbE1 ILE 20 HG23 -0.11 0.01 -0.16 -0.04 0.93 0.64 3ngbE1 ILE 20 HD13 -0.19 0.01 -0.11 -0.04 0.88 0.55 3ngbE1 SER 21 H 0.11 0.09 0.25 -0.55 8.46 8.37 3ngbE1 SER 21 HA 0.11 0.34 1.11 -0.75 4.49 5.31 3ngbE1 SER 21 HB2 -0.11 0.02 0.06 -0.04 3.95 3.88 3ngbE1 SER 21 HB3 0.29 -0.01 -0.06 -0.04 3.93 4.10 3ngbE1 CYS 22 H -0.10 0.51 0.21 -0.55 8.50 8.58 3ngbE1 CYS 22 HA 0.03 0.20 0.72 -0.75 4.58 4.78 3ngbE1 CYS 22 HB2 0.06 0.02 -0.21 -0.04 2.97 2.80 3ngbE1 CYS 22 HB3 0.03 -0.05 0.02 -0.04 2.97 2.94 3ngbE1 ARG 23 H -0.04 0.59 0.28 -0.55 8.46 8.75 3ngbE1 ARG 23 HA -0.19 0.25 1.02 -0.75 4.34 4.67 3ngbE1 ARG 23 HB2 -0.09 -0.09 0.12 -0.04 1.90 1.80 3ngbE1 ARG 23 HB3 -0.05 -0.04 0.17 -0.04 1.80 1.84 3ngbE1 ARG 23 HG2 -0.12 0.12 -0.03 -0.04 1.67 1.61 3ngbE1 ARG 23 HG3 -0.18 0.17 0.09 -0.04 1.67 1.71 3ngbE1 ARG 23 HD2 -0.09 0.02 0.03 -0.04 3.22 3.13 3ngbE1 ARG 23 HD3 -0.06 -0.08 0.02 -0.04 3.22 3.06 3ngbE1 ALA 24 H -0.21 0.68 0.48 -0.55 8.40 8.81 3ngbE1 ALA 24 HA 0.03 0.27 1.12 -0.75 4.34 5.00 3ngbE1 ALA 24 HB3 0.13 -0.03 0.05 -0.04 1.41 1.51 3ngbE1 SER 25 H 0.06 0.45 0.31 -0.55 8.46 8.74 3ngbE1 SER 25 HA -0.09 -0.00 0.61 -0.75 4.49 4.25 3ngbE1 SER 25 HB2 -0.03 -0.04 0.07 -0.04 3.95 3.92 3ngbE1 SER 25 HB3 -0.05 0.13 -0.07 -0.04 3.93 3.90 3ngbE1 GLY 26 H -0.03 0.10 0.18 -0.55 8.43 8.14 3ngbE1 GLY 26 HA2 0.04 0.03 0.26 -0.51 4.01 3.83 3ngbE1 GLY 26 HA3 0.08 0.31 0.72 -0.51 4.01 4.61 3ngbE1 TYR 27 H -0.08 0.18 0.08 -0.55 8.29 7.91 3ngbE1 TYR 27 HA -0.02 0.10 0.41 -0.75 4.56 4.29 3ngbE1 TYR 27 HB2 -0.05 -0.06 0.07 -0.04 3.06 2.98 3ngbE1 TYR 27 HB3 -0.06 0.20 -0.29 -0.04 2.98 2.79 3ngbE1 TYR 27 HD2 -0.07 -0.00 -0.36 -0.04 7.15 6.68 3ngbE1 TYR 27 HE2 -0.09 0.04 -0.15 -0.04 6.85 6.60 3ngbE1 GLU 28 H 0.11 0.18 0.08 -0.55 8.60 8.42 3ngbE1 GLU 28 HA -0.08 0.09 0.59 -0.75 4.29 4.13 3ngbE1 GLU 28 HB2 0.04 0.01 0.19 -0.04 2.09 2.29 3ngbE1 GLU 28 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 3ngbE1 GLU 28 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 3ngbE1 GLU 28 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 3ngbE1 PHE 29 H -0.11 0.25 0.25 -0.55 8.34 8.18 3ngbE1 PHE 29 HA -0.50 0.11 0.22 -0.75 4.62 3.70 3ngbE1 PHE 29 HB2 -0.31 0.09 0.16 -0.04 3.15 3.05 3ngbE1 PHE 29 HB3 -0.16 -0.03 0.13 -0.04 3.06 2.96 3ngbE1 PHE 29 HD2 -0.12 -0.02 -0.07 -0.04 7.28 7.03 3ngbE1 PHE 29 HE2 -0.02 -0.01 -0.18 -0.04 7.38 7.13 3ngbE1 PHE 29 HZ -0.01 0.00 -0.30 -0.04 7.32 6.97 3ngbE1 ILE 30 H 0.01 0.02 -0.33 -0.55 8.25 7.41 3ngbE1 ILE 30 HA -0.16 0.08 0.24 -0.75 4.18 3.59 3ngbE1 ILE 30 HB -0.00 0.01 -0.04 -0.04 1.89 1.81 3ngbE1 ILE 30 HG12 0.01 -0.12 -0.07 -0.04 1.49 1.28 3ngbE1 ILE 30 HG13 -0.00 0.07 -0.27 -0.04 1.21 0.97 3ngbE1 ILE 30 HG23 0.09 0.00 -0.07 -0.04 0.93 0.92 3ngbE1 ILE 30 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 3ngbE1 ASP 31 H -0.02 0.45 -0.37 -0.55 8.40 7.92 3ngbE1 ASP 31 HA -0.04 0.10 0.47 -0.75 4.63 4.40 3ngbE1 ASP 31 HB2 0.05 0.13 0.10 -0.04 2.71 2.95 3ngbE1 ASP 31 HB3 -0.00 -0.03 0.01 -0.04 2.70 2.63 3ngbE1 CYS 32 H 0.01 0.27 -0.14 -0.55 8.50 8.09 3ngbE1 CYS 32 HA -0.13 0.17 1.02 -0.75 4.58 4.89 3ngbE1 CYS 32 HB2 0.00 0.00 -0.03 -0.04 2.97 2.90 3ngbE1 CYS 32 HB3 -0.19 0.10 -0.08 -0.04 2.97 2.75 3ngbE1 THR 33 H -0.22 0.10 0.12 -0.55 8.28 7.74 3ngbE1 THR 33 HA -0.16 0.14 0.61 -0.75 4.39 4.23 3ngbE1 THR 33 HB -0.25 0.03 -0.07 -0.04 4.32 3.99 3ngbE1 THR 33 HG23 -0.38 -0.00 0.02 -0.04 1.22 0.82 3ngbE1 LEU 34 H -0.04 0.62 0.40 -0.55 8.37 8.81 3ngbE1 LEU 34 HA -0.16 0.29 1.05 -0.75 4.35 4.78 3ngbE1 LEU 34 HB2 -0.06 -0.02 0.12 -0.04 1.64 1.64 3ngbE1 LEU 34 HB3 -0.24 0.03 0.02 -0.04 1.64 1.40 3ngbE1 LEU 34 HG -0.13 0.05 -0.09 -0.04 1.64 1.43 3ngbE1 LEU 34 HD13 -0.11 0.02 -0.36 -0.04 0.93 0.44 3ngbE1 LEU 34 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.84 3ngbE1 ASN 35 H -0.32 0.54 0.32 -0.55 8.53 8.52 3ngbE1 ASN 35 HA 0.07 0.28 1.11 -0.75 4.76 5.47 3ngbE1 ASN 35 HB2 -0.41 -0.07 -0.06 -0.04 2.88 2.30 3ngbE1 ASN 35 HB3 0.19 -0.06 0.01 -0.04 2.79 2.89 3ngbE1 ASN 35 HD21 -0.05 0.01 -0.27 -0.04 7.03 6.67 3ngbE1 ASN 35 HD22 -0.14 0.15 -0.25 -0.04 7.74 7.46 3ngbE1 TRP 36 H -0.06 0.28 0.24 -0.55 7.97 7.89 3ngbE1 TRP 36 HA -0.05 0.39 1.00 -0.75 4.62 5.20 3ngbE1 TRP 36 HB2 -0.13 -0.06 0.11 -0.04 3.23 3.10 3ngbE1 TRP 36 HB3 0.01 0.02 -0.02 -0.04 3.23 3.19 3ngbE1 TRP 36 HD1 -0.03 0.03 -0.29 -0.04 7.22 6.88 3ngbE1 TRP 36 HE1 0.03 -0.00 -0.23 -0.04 10.20 9.96 3ngbE1 TRP 36 HE3 0.09 0.09 -0.18 -0.04 7.59 7.54 3ngbE1 TRP 36 HZ2 -0.01 -0.04 -0.45 -0.04 7.44 6.89 3ngbE1 TRP 36 HZ3 0.04 -0.02 -0.34 -0.04 7.13 6.76 3ngbE1 TRP 36 HH2 -0.01 0.00 -0.49 -0.04 7.19 6.65 3ngbE1 ILE 37 H 0.15 0.51 0.19 -0.55 8.25 8.55 3ngbE1 ILE 37 HA 0.17 0.28 1.12 -0.75 4.18 5.00 3ngbE1 ILE 37 HB 0.30 -0.01 -0.06 -0.04 1.89 2.08 3ngbE1 ILE 37 HG12 -0.37 -0.07 -0.25 -0.04 1.49 0.76 3ngbE1 ILE 37 HG13 -0.57 0.04 -0.17 -0.04 1.21 0.47 3ngbE1 ILE 37 HG23 0.35 0.01 -0.30 -0.04 0.93 0.94 3ngbE1 ILE 37 HD13 0.16 0.02 -0.31 -0.04 0.88 0.72 3ngbE1 ARG 38 H 0.13 0.66 0.30 -0.55 8.46 8.99 3ngbE1 ARG 38 HA -0.08 0.29 1.07 -0.75 4.34 4.86 3ngbE1 ARG 38 HB2 -0.52 0.06 -0.16 -0.04 1.90 1.24 3ngbE1 ARG 38 HB3 -0.55 -0.03 -0.11 -0.04 1.80 1.07 3ngbE1 ARG 38 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.58 3ngbE1 ARG 38 HG3 0.02 -0.09 0.24 -0.04 1.67 1.80 3ngbE1 ARG 38 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.10 3ngbE1 ARG 38 HD3 -0.07 0.02 -0.19 -0.04 3.22 2.94 3ngbE1 LEU 39 H 0.08 0.69 0.25 -0.55 8.37 8.85 3ngbE1 LEU 39 HA 0.12 0.14 0.97 -0.75 4.35 4.82 3ngbE1 LEU 39 HB2 0.42 0.05 0.16 -0.04 1.64 2.23 3ngbE1 LEU 39 HB3 0.16 0.00 -0.04 -0.04 1.64 1.72 3ngbE1 LEU 39 HG 0.29 -0.05 -0.25 -0.04 1.64 1.60 3ngbE1 LEU 39 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.80 3ngbE1 LEU 39 HD23 0.11 0.01 0.02 -0.04 0.89 0.98 3ngbE1 ALA 40 H 0.05 0.27 0.06 -0.55 8.40 8.24 3ngbE1 ALA 40 HA 0.04 0.16 0.99 -0.75 4.34 4.78 3ngbE1 ALA 40 HB3 0.03 0.04 -0.04 -0.04 1.41 1.40 3ngbE1 PRO 41 HA 0.05 -0.03 0.45 -0.51 4.44 4.39 3ngbE1 PRO 41 HB2 0.05 0.04 0.11 -0.04 2.28 2.44 3ngbE1 PRO 41 HB3 0.04 0.00 0.07 -0.04 2.02 2.09 3ngbE1 PRO 41 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 3ngbE1 PRO 41 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 3ngbE1 PRO 41 HD2 0.05 0.18 0.17 -0.04 3.68 4.05 3ngbE1 PRO 41 HD3 0.05 0.15 0.22 -0.04 3.65 4.03 3ngbE1 GLY 42 H 0.04 0.09 0.25 -0.55 8.43 8.27 3ngbE1 GLY 42 HA2 0.04 -0.04 0.32 -0.51 4.01 3.82 3ngbE1 GLY 42 HA3 0.05 0.10 0.58 -0.51 4.01 4.24 3ngbE1 LYS 43 H 0.05 0.32 0.13 -0.55 8.42 8.36 3ngbE1 LYS 43 HA 0.04 0.07 0.67 -0.75 4.32 4.35 3ngbE1 LYS 43 HB2 0.05 0.01 -0.12 -0.04 1.87 1.76 3ngbE1 LYS 43 HB3 0.05 0.05 -0.03 -0.04 1.79 1.82 3ngbE1 LYS 43 HG2 0.04 -0.00 0.04 -0.04 1.46 1.49 3ngbE1 LYS 43 HG3 0.05 0.06 -0.55 -0.04 1.46 0.98 3ngbE1 LYS 43 HD2 0.04 0.02 -0.12 -0.04 1.69 1.60 3ngbE1 LYS 43 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.60 3ngbE1 LYS 43 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 3ngbE1 LYS 43 HE3 0.04 0.01 -0.06 -0.04 2.99 2.94 3ngbE1 ARG 44 H 0.05 0.10 0.10 -0.55 8.46 8.16 3ngbE1 ARG 44 HA 0.06 0.06 0.52 -0.75 4.34 4.23 3ngbE1 ARG 44 HB2 0.07 -0.03 0.07 -0.04 1.90 1.97 3ngbE1 ARG 44 HB3 0.07 0.08 0.00 -0.04 1.80 1.92 3ngbE1 ARG 44 HG2 0.05 0.01 0.04 -0.04 1.67 1.73 3ngbE1 ARG 44 HG3 0.04 -0.03 0.07 -0.04 1.67 1.71 3ngbE1 ARG 44 HD2 0.04 -0.00 0.02 -0.04 3.22 3.25 3ngbE1 ARG 44 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 3ngbE1 PRO 45 HA 0.14 0.15 0.56 -0.51 4.44 4.78 3ngbE1 PRO 45 HB2 0.21 -0.05 0.05 -0.04 2.28 2.45 3ngbE1 PRO 45 HB3 0.22 0.02 0.00 -0.04 2.02 2.22 3ngbE1 PRO 45 HG2 0.11 -0.01 0.08 -0.04 2.03 2.18 3ngbE1 PRO 45 HG3 0.10 0.05 0.10 -0.04 2.03 2.24 3ngbE1 PRO 45 HD2 0.09 0.02 0.23 -0.04 3.68 3.99 3ngbE1 PRO 45 HD3 0.07 0.20 0.29 -0.04 3.65 4.17 3ngbE1 GLU 46 H 0.14 0.59 0.34 -0.55 8.60 9.12 3ngbE1 GLU 46 HA 0.20 0.12 0.87 -0.75 4.29 4.72 3ngbE1 GLU 46 HB2 0.10 0.12 0.02 -0.04 2.09 2.29 3ngbE1 GLU 46 HB3 0.08 -0.03 0.15 -0.04 1.99 2.15 3ngbE1 GLU 46 HG2 0.13 -0.01 -0.41 -0.04 2.34 2.01 3ngbE1 GLU 46 HG3 0.15 -0.02 -0.02 -0.04 2.34 2.40 3ngbE1 TRP 47 H 0.42 0.18 0.15 -0.55 7.97 8.17 3ngbE1 TRP 47 HA 0.19 0.10 0.78 -0.75 4.62 4.94 3ngbE1 TRP 47 HB2 0.28 0.03 0.05 -0.04 3.23 3.54 3ngbE1 TRP 47 HB3 0.18 -0.00 0.15 -0.04 3.23 3.52 3ngbE1 TRP 47 HD1 0.41 0.01 -0.10 -0.04 7.22 7.50 3ngbE1 TRP 47 HE1 0.46 0.02 -0.20 -0.04 10.20 10.44 3ngbE1 TRP 47 HE3 0.15 -0.00 -0.11 -0.04 7.59 7.58 3ngbE1 TRP 47 HZ2 0.58 -0.03 -0.06 -0.04 7.44 7.89 3ngbE1 TRP 47 HZ3 0.10 -0.01 -0.21 -0.04 7.13 6.98 3ngbE1 TRP 47 HH2 -0.04 0.09 -0.09 -0.04 7.19 7.10 3ngbE1 MET 48 H -0.26 0.84 0.46 -0.55 8.47 8.97 3ngbE1 MET 48 HA -0.14 0.08 0.57 -0.75 4.52 4.28 3ngbE1 MET 48 HB2 -0.03 0.06 0.11 -0.04 2.15 2.25 3ngbE1 MET 48 HB3 -0.10 -0.06 0.01 -0.04 2.03 1.84 3ngbE1 MET 48 HG2 0.03 -0.01 -0.13 -0.04 2.63 2.48 3ngbE1 MET 48 HG3 0.07 0.09 -0.05 -0.04 2.56 2.63 3ngbE1 MET 48 HE3 -0.01 -0.01 -0.11 -0.04 2.10 1.92 3ngbE1 GLY 49 H -1.40 0.09 0.15 -0.55 8.43 6.73 3ngbE1 GLY 49 HA2 -2.19 0.07 0.36 -0.51 4.01 1.75 3ngbE1 GLY 49 HA3 -0.53 0.14 0.73 -0.51 4.01 3.83 3ngbE1 TRP 50 H -0.29 0.30 0.26 -0.55 7.97 7.70 3ngbE1 TRP 50 HA 0.10 0.31 1.21 -0.75 4.62 5.48 3ngbE1 TRP 50 HB2 0.05 0.08 0.01 -0.04 3.23 3.32 3ngbE1 TRP 50 HB3 0.34 -0.07 -0.06 -0.04 3.23 3.40 3ngbE1 TRP 50 HD1 0.68 -0.03 -0.07 -0.04 7.22 7.77 3ngbE1 TRP 50 HE1 0.29 -0.00 -0.05 -0.04 10.20 10.40 3ngbE1 TRP 50 HE3 0.02 0.07 -0.78 -0.04 7.59 6.86 3ngbE1 TRP 50 HZ2 0.09 0.01 -0.09 -0.04 7.44 7.41 3ngbE1 TRP 50 HZ3 -0.00 0.07 -0.42 -0.04 7.13 6.73 3ngbE1 TRP 50 HH2 0.02 0.01 -0.19 -0.04 7.19 6.99 3ngbE1 LEU 51 H 0.35 0.75 0.34 -0.55 8.37 9.26 3ngbE1 LEU 51 HA 0.35 0.23 0.86 -0.75 4.35 5.04 3ngbE1 LEU 51 HB2 0.22 0.01 -0.18 -0.04 1.64 1.65 3ngbE1 LEU 51 HB3 0.24 -0.03 -0.03 -0.04 1.64 1.79 3ngbE1 LEU 51 HG 0.16 0.09 -0.36 -0.04 1.64 1.49 3ngbE1 LEU 51 HD13 0.18 0.00 -0.37 -0.04 0.93 0.70 3ngbE1 LEU 51 HD23 0.15 -0.04 -0.36 -0.04 0.89 0.60 3ngbE1 LYS 52 H 0.32 0.86 0.08 -0.55 8.42 9.12 3ngbE1 LYS 52 HA -0.03 0.19 0.90 -0.75 4.32 4.63 3ngbE1 LYS 52 HB2 0.13 0.02 0.13 -0.04 1.87 2.11 3ngbE1 LYS 52 HB3 -0.04 -0.02 0.02 -0.04 1.79 1.71 3ngbE1 LYS 52 HG2 -0.29 0.00 -0.10 -0.04 1.46 1.03 3ngbE1 LYS 52 HG3 -0.05 -0.02 -0.23 -0.04 1.46 1.11 3ngbE1 LYS 52 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.55 3ngbE1 LYS 52 HD3 -0.20 0.02 -0.03 -0.04 1.68 1.43 3ngbE1 LYS 52 HE2 -0.79 0.00 -0.06 -0.04 2.99 2.09 3ngbE1 LYS 52 HE3 -1.97 -0.01 -0.12 -0.04 2.99 0.84 3ngbE1 PRO 52 HA 0.05 0.01 0.22 -0.51 4.44 4.21 3ngbE1 PRO 52 HB2 -0.25 -0.01 -0.09 -0.04 2.28 1.89 3ngbE1 PRO 52 HB3 -0.21 -0.09 -0.09 -0.04 2.02 1.59 3ngbE1 PRO 52 HG2 -0.95 0.49 0.08 -0.04 2.03 1.61 3ngbE1 PRO 52 HG3 -0.76 -0.04 -0.05 -0.04 2.03 1.15 3ngbE1 PRO 52 HD2 -0.21 0.15 0.03 -0.04 3.68 3.60 3ngbE1 PRO 52 HD3 -0.16 0.31 0.16 -0.04 3.65 3.92 3ngbE1 ARG 53 H -0.04 0.15 -0.63 -0.55 8.46 7.38 3ngbE1 ARG 53 HA 0.01 0.03 0.59 -0.75 4.34 4.22 3ngbE1 ARG 53 HB2 -0.03 0.17 0.10 -0.04 1.90 2.10 3ngbE1 ARG 53 HB3 -0.02 -0.02 0.13 -0.04 1.80 1.85 3ngbE1 ARG 53 HG2 -0.01 -0.00 0.02 -0.04 1.67 1.64 3ngbE1 ARG 53 HG3 0.01 -0.01 -0.12 -0.04 1.67 1.52 3ngbE1 ARG 53 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 3ngbE1 ARG 53 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 3ngbE1 GLY 54 H 0.05 0.34 0.21 -0.55 8.43 8.48 3ngbE1 GLY 54 HA2 0.05 -0.01 0.37 -0.51 4.01 3.90 3ngbE1 GLY 54 HA3 0.05 0.12 0.61 -0.51 4.01 4.28 3ngbE1 GLY 55 H 0.07 0.35 -0.57 -0.55 8.43 7.73 3ngbE1 GLY 55 HA2 0.11 -0.03 0.10 -0.51 4.01 3.68 3ngbE1 GLY 55 HA3 0.09 0.07 0.52 -0.51 4.01 4.18 3ngbE1 ALA 56 H 0.09 0.13 -0.26 -0.55 8.40 7.82 3ngbE1 ALA 56 HA 0.06 0.03 0.39 -0.75 4.34 4.08 3ngbE1 ALA 56 HB3 0.17 0.00 0.06 -0.04 1.41 1.60 3ngbE1 VAL 57 H -0.10 0.19 0.26 -0.55 8.24 8.05 3ngbE1 VAL 57 HA -0.23 0.20 1.00 -0.75 4.13 4.34 3ngbE1 VAL 57 HB -0.09 0.19 -0.15 -0.04 2.12 2.03 3ngbE1 VAL 57 HG13 -0.49 -0.04 -0.02 -0.04 0.97 0.38 3ngbE1 VAL 57 HG23 -0.35 -0.01 -0.03 -0.04 0.95 0.52 3ngbE1 ASN 58 H -1.05 0.61 0.22 -0.55 8.53 7.76 3ngbE1 ASN 58 HA -0.61 0.13 0.86 -0.75 4.76 4.39 3ngbE1 ASN 58 HB2 -1.24 0.03 -0.10 -0.04 2.88 1.53 3ngbE1 ASN 58 HB3 -2.24 -0.11 0.15 -0.04 2.79 0.56 3ngbE1 ASN 58 HD21 0.25 0.00 -0.05 -0.04 7.03 7.19 3ngbE1 ASN 58 HD22 0.50 -0.04 -0.04 -0.04 7.74 8.12 3ngbE1 TYR 59 H -0.40 0.14 0.10 -0.55 8.29 7.58 3ngbE1 TYR 59 HA -0.29 0.19 0.78 -0.75 4.56 4.48 3ngbE1 TYR 59 HB2 -0.09 -0.04 0.04 -0.04 3.06 2.94 3ngbE1 TYR 59 HB3 -0.12 0.07 0.04 -0.04 2.98 2.94 3ngbE1 TYR 59 HD2 -0.14 0.02 -0.06 -0.04 7.15 6.93 3ngbE1 TYR 59 HE2 -0.08 -0.01 -0.05 -0.04 6.85 6.67 3ngbE1 ALA 60 H -0.07 0.56 0.25 -0.55 8.40 8.59 3ngbE1 ALA 60 HA 0.28 0.06 0.60 -0.75 4.34 4.52 3ngbE1 ALA 60 HB3 0.17 0.01 0.09 -0.04 1.41 1.64 3ngbE1 ARG 61 H 0.13 0.13 0.17 -0.55 8.46 8.35 3ngbE1 ARG 61 HA 0.06 0.06 0.38 -0.75 4.34 4.09 3ngbE1 ARG 61 HB2 0.07 0.02 0.18 -0.04 1.90 2.13 3ngbE1 ARG 61 HB3 0.05 0.03 0.03 -0.04 1.80 1.87 3ngbE1 ARG 61 HG2 0.09 -0.02 0.14 -0.04 1.67 1.83 3ngbE1 ARG 61 HG3 0.06 0.01 0.07 -0.04 1.67 1.76 3ngbE1 ARG 61 HD2 0.04 0.01 0.05 -0.04 3.22 3.28 3ngbE1 ARG 61 HD3 0.06 0.01 0.04 -0.04 3.22 3.29 3ngbE1 PRO 62 HA 0.02 0.09 0.30 -0.51 4.44 4.34 3ngbE1 PRO 62 HB2 0.04 0.06 -0.08 -0.04 2.28 2.26 3ngbE1 PRO 62 HB3 0.03 0.04 0.09 -0.04 2.02 2.15 3ngbE1 PRO 62 HG2 0.07 0.06 0.03 -0.04 2.03 2.15 3ngbE1 PRO 62 HG3 0.05 0.03 0.06 -0.04 2.03 2.13 3ngbE1 PRO 62 HD2 0.09 0.08 -0.12 -0.04 3.68 3.70 3ngbE1 PRO 62 HD3 0.08 0.01 0.17 -0.04 3.65 3.87 3ngbE1 LEU 63 H 0.02 0.27 -0.81 -0.55 8.37 7.29 3ngbE1 LEU 63 HA -0.04 0.23 0.92 -0.75 4.35 4.70 3ngbE1 LEU 63 HB2 -0.06 0.07 0.03 -0.04 1.64 1.64 3ngbE1 LEU 63 HB3 -0.10 -0.09 0.07 -0.04 1.64 1.48 3ngbE1 LEU 63 HG 0.01 -0.10 -0.33 -0.04 1.64 1.18 3ngbE1 LEU 63 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 3ngbE1 LEU 63 HD23 -0.00 0.06 -0.13 -0.04 0.89 0.78 3ngbE1 GLN 64 H 0.00 0.34 0.11 -0.55 8.47 8.37 3ngbE1 GLN 64 HA -0.07 -0.05 0.45 -0.75 4.36 3.94 3ngbE1 GLN 64 HB2 0.02 0.08 0.17 -0.04 2.15 2.39 3ngbE1 GLN 64 HB3 0.04 -0.03 0.03 -0.04 2.02 2.02 3ngbE1 GLN 64 HG2 0.16 -0.09 -0.04 -0.04 2.40 2.38 3ngbE1 GLN 64 HG3 0.07 0.26 -0.17 -0.04 2.39 2.51 3ngbE1 GLN 64 HE21 0.06 -0.06 -0.02 -0.04 6.97 6.91 3ngbE1 GLN 64 HE22 0.09 0.24 -0.20 -0.04 7.69 7.78 3ngbE1 GLY 65 H -0.11 0.16 0.22 -0.55 8.43 8.15 3ngbE1 GLY 65 HA2 -0.05 -0.03 0.38 -0.51 4.01 3.80 3ngbE1 GLY 65 HA3 -0.04 0.17 0.73 -0.51 4.01 4.36 3ngbE1 ARG 66 H -0.12 0.50 -0.20 -0.55 8.46 8.08 3ngbE1 ARG 66 HA -0.10 0.12 0.89 -0.75 4.34 4.50 3ngbE1 ARG 66 HB2 -0.09 0.11 0.11 -0.04 1.90 1.98 3ngbE1 ARG 66 HB3 -0.09 -0.02 0.07 -0.04 1.80 1.72 3ngbE1 ARG 66 HG2 -0.05 0.01 -0.06 -0.04 1.67 1.53 3ngbE1 ARG 66 HG3 -0.05 -0.03 -0.21 -0.04 1.67 1.33 3ngbE1 ARG 66 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 3ngbE1 ARG 66 HD3 -0.04 0.05 -0.01 -0.04 3.22 3.19 3ngbE1 VAL 67 H -0.27 0.25 0.22 -0.55 8.24 7.90 3ngbE1 VAL 67 HA -0.27 0.36 0.93 -0.75 4.13 4.40 3ngbE1 VAL 67 HB -0.24 0.01 0.04 -0.04 2.12 1.89 3ngbE1 VAL 67 HG13 -0.64 0.04 -0.10 -0.04 0.97 0.23 3ngbE1 VAL 67 HG23 -0.32 -0.01 -0.14 -0.04 0.95 0.44 3ngbE1 THR 68 H -0.29 0.43 0.29 -0.55 8.28 8.16 3ngbE1 THR 68 HA -0.28 0.09 0.72 -0.75 4.39 4.17 3ngbE1 THR 68 HB -0.13 -0.02 0.04 -0.04 4.32 4.18 3ngbE1 THR 68 HG23 -0.01 -0.02 -0.23 -0.04 1.22 0.92 3ngbE1 MET 69 H 0.28 0.21 0.08 -0.55 8.47 8.49 3ngbE1 MET 69 HA 0.04 0.34 1.09 -0.75 4.52 5.24 3ngbE1 MET 69 HB2 0.25 -0.03 0.01 -0.04 2.15 2.34 3ngbE1 MET 69 HB3 0.24 0.06 -0.06 -0.04 2.03 2.24 3ngbE1 MET 69 HG2 -0.15 0.06 -0.20 -0.04 2.63 2.30 3ngbE1 MET 69 HG3 0.20 -0.11 -0.32 -0.04 2.56 2.29 3ngbE1 MET 69 HE3 -0.04 0.01 -0.28 -0.04 2.10 1.75 3ngbE1 THR 70 H 0.20 0.40 0.24 -0.55 8.28 8.57 3ngbE1 THR 70 HA 0.17 0.24 0.82 -0.75 4.39 4.86 3ngbE1 THR 70 HB 0.15 -0.05 0.10 -0.04 4.32 4.48 3ngbE1 THR 70 HG23 0.07 0.00 -0.28 -0.04 1.22 0.97 3ngbE1 ARG 71 H 0.23 0.28 0.18 -0.55 8.46 8.59 3ngbE1 ARG 71 HA 0.29 0.16 0.63 -0.75 4.34 4.67 3ngbE1 ARG 71 HB2 0.34 0.11 -0.03 -0.04 1.90 2.28 3ngbE1 ARG 71 HB3 0.27 0.04 -0.39 -0.04 1.80 1.69 3ngbE1 ARG 71 HG2 0.31 -0.12 -0.44 -0.04 1.67 1.38 3ngbE1 ARG 71 HG3 0.35 -0.00 -0.17 -0.04 1.67 1.81 3ngbE1 ARG 71 HD2 0.17 0.04 -0.13 -0.04 3.22 3.26 3ngbE1 ARG 71 HD3 0.18 -0.03 0.10 -0.04 3.22 3.43 3ngbE1 ASP 72 H 0.13 0.81 0.22 -0.55 8.40 9.01 3ngbE1 ASP 72 HA 0.15 0.14 0.90 -0.75 4.63 5.07 3ngbE1 ASP 72 HB2 0.33 0.07 0.02 -0.04 2.71 3.08 3ngbE1 ASP 72 HB3 0.14 -0.00 0.18 -0.04 2.70 2.97 3ngbE1 VAL 73 H 0.13 0.25 0.04 -0.55 8.24 8.11 3ngbE1 VAL 73 HA 0.15 0.10 0.18 -0.75 4.13 3.80 3ngbE1 VAL 73 HB 0.13 -0.02 0.15 -0.04 2.12 2.34 3ngbE1 VAL 73 HG13 0.16 0.00 -0.16 -0.04 0.97 0.94 3ngbE1 VAL 73 HG23 0.21 0.03 0.01 -0.04 0.95 1.16 3ngbE1 TYR 74 H 0.17 0.11 -0.01 -0.55 8.29 8.02 3ngbE1 TYR 74 HA -0.02 0.08 0.40 -0.75 4.56 4.27 3ngbE1 TYR 74 HB2 0.00 -0.01 0.12 -0.04 3.06 3.13 3ngbE1 TYR 74 HB3 -0.01 0.00 0.03 -0.04 2.98 2.96 3ngbE1 TYR 74 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.04 3ngbE1 TYR 74 HE2 -0.01 0.00 0.01 -0.04 6.85 6.81 3ngbE1 SER 75 H 0.00 0.10 -0.53 -0.55 8.46 7.49 3ngbE1 SER 75 HA -0.15 0.17 0.67 -0.75 4.49 4.43 3ngbE1 SER 75 HB2 0.06 -0.05 0.01 -0.04 3.95 3.92 3ngbE1 SER 75 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 3ngbE1 ASP 76 H -0.33 0.41 -0.29 -0.55 8.40 7.65 3ngbE1 ASP 76 HA -1.33 -0.02 0.35 -0.75 4.63 2.89 3ngbE1 ASP 76 HB2 -0.33 0.17 -0.05 -0.04 2.71 2.47 3ngbE1 ASP 76 HB3 -0.46 -0.08 0.33 -0.04 2.70 2.45 3ngbE1 THR 77 H -0.45 0.29 -0.18 -0.55 8.28 7.39 3ngbE1 THR 77 HA -0.36 0.33 1.15 -0.75 4.39 4.75 3ngbE1 THR 77 HB -0.25 -0.14 0.01 -0.04 4.32 3.89 3ngbE1 THR 77 HG23 -0.55 0.01 -0.22 -0.04 1.22 0.42 3ngbE1 ALA 78 H -0.17 0.73 0.31 -0.55 8.40 8.73 3ngbE1 ALA 78 HA 0.01 0.13 1.05 -0.75 4.34 4.78 3ngbE1 ALA 78 HB3 0.28 0.02 0.06 -0.04 1.41 1.72 3ngbE1 PHE 79 H 0.27 0.71 0.34 -0.55 8.34 9.10 3ngbE1 PHE 79 HA 0.10 0.28 1.05 -0.75 4.62 5.31 3ngbE1 PHE 79 HB2 0.02 -0.11 -0.09 -0.04 3.15 2.93 3ngbE1 PHE 79 HB3 -0.03 0.05 -0.07 -0.04 3.06 2.97 3ngbE1 PHE 79 HD2 0.04 -0.00 -0.33 -0.04 7.28 6.95 3ngbE1 PHE 79 HE2 0.02 -0.05 -0.17 -0.04 7.38 7.14 3ngbE1 PHE 79 HZ 0.01 -0.01 -0.13 -0.04 7.32 7.14 3ngbE1 LEU 80 H -0.16 0.60 0.32 -0.55 8.37 8.59 3ngbE1 LEU 80 HA -0.43 0.24 0.95 -0.75 4.35 4.36 3ngbE1 LEU 80 HB2 -2.34 0.03 -0.13 -0.04 1.64 -0.84 3ngbE1 LEU 80 HB3 -1.30 -0.02 0.03 -0.04 1.64 0.30 3ngbE1 LEU 80 HG -0.58 -0.03 -0.43 -0.04 1.64 0.56 3ngbE1 LEU 80 HD13 -0.54 -0.00 -0.10 -0.04 0.93 0.24 3ngbE1 LEU 80 HD23 -0.65 -0.00 -0.16 -0.04 0.89 0.03 3ngbE1 GLU 81 H -0.27 0.47 0.28 -0.55 8.60 8.53 3ngbE1 GLU 81 HA -0.21 0.37 1.09 -0.75 4.29 4.79 3ngbE1 GLU 81 HB2 -0.13 -0.06 -0.06 -0.04 2.09 1.81 3ngbE1 GLU 81 HB3 -0.14 -0.03 0.12 -0.04 1.99 1.90 3ngbE1 GLU 81 HG2 -0.13 -0.00 -0.33 -0.04 2.34 1.83 3ngbE1 GLU 81 HG3 -0.12 0.15 -0.02 -0.04 2.34 2.31 3ngbE1 LEU 82 H -0.03 0.39 -0.09 -0.55 8.37 8.09 3ngbE1 LEU 82 HA -0.02 0.13 0.33 -0.75 4.35 4.04 3ngbE1 LEU 82 HB2 -0.02 -0.01 -0.01 -0.04 1.64 1.56 3ngbE1 LEU 82 HB3 -0.00 -0.00 -0.11 -0.04 1.64 1.48 3ngbE1 LEU 82 HG -0.05 0.18 -0.05 -0.04 1.64 1.67 3ngbE1 LEU 82 HD13 -0.05 -0.04 -0.25 -0.04 0.93 0.56 3ngbE1 LEU 82 HD23 -0.04 -0.00 -0.14 -0.04 0.89 0.67 3ngbE1 ARG 82 H -0.11 0.56 0.22 -0.55 8.46 8.58 3ngbE1 ARG 82 HA -0.08 0.02 0.69 -0.75 4.34 4.22 3ngbE1 ARG 82 HB2 -0.06 -0.08 0.10 -0.04 1.90 1.82 3ngbE1 ARG 82 HB3 -0.09 -0.00 0.03 -0.04 1.80 1.71 3ngbE1 ARG 82 HG2 -0.08 0.02 0.20 -0.04 1.67 1.76 3ngbE1 ARG 82 HG3 -0.06 0.00 -0.20 -0.04 1.67 1.37 3ngbE1 ARG 82 HD2 -0.06 0.03 0.05 -0.04 3.22 3.21 3ngbE1 ARG 82 HD3 -0.06 -0.10 0.01 -0.04 3.22 3.04 3ngbE1 SER 82 H -0.05 0.09 0.04 -0.55 8.46 8.00 3ngbE1 SER 82 HA -0.03 0.22 0.38 -0.75 4.49 4.30 3ngbE1 SER 82 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.97 3ngbE1 SER 82 HB3 -0.03 -0.03 0.08 -0.04 3.93 3.91 3ngbE1 LEU 82 H -0.03 0.39 -0.09 -0.55 8.37 8.09 3ngbE1 LEU 82 HA -0.02 0.13 0.33 -0.75 4.35 4.04 3ngbE1 LEU 82 HB2 -0.02 -0.01 -0.01 -0.04 1.64 1.56 3ngbE1 LEU 82 HB3 -0.00 -0.00 -0.11 -0.04 1.64 1.48 3ngbE1 LEU 82 HG -0.05 0.18 -0.05 -0.04 1.64 1.67 3ngbE1 LEU 82 HD13 -0.05 -0.04 -0.25 -0.04 0.93 0.56 3ngbE1 LEU 82 HD23 -0.04 -0.00 -0.14 -0.04 0.89 0.67 3ngbE1 THR 83 H 0.01 0.17 0.17 -0.55 8.28 8.07 3ngbE1 THR 83 HA 0.00 0.21 0.77 -0.75 4.39 4.63 3ngbE1 THR 83 HB -0.01 0.17 -0.00 -0.04 4.32 4.43 3ngbE1 THR 83 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 3ngbE1 VAL 84 H 0.02 0.22 0.14 -0.55 8.24 8.06 3ngbE1 VAL 84 HA 0.06 0.21 0.45 -0.75 4.13 4.09 3ngbE1 VAL 84 HB 0.07 0.00 0.13 -0.04 2.12 2.27 3ngbE1 VAL 84 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 3ngbE1 VAL 84 HG23 0.19 0.06 0.13 -0.04 0.95 1.29 3ngbE1 ASP 85 H 0.02 0.01 -0.34 -0.55 8.40 7.55 3ngbE1 ASP 85 HA 0.05 0.18 0.48 -0.75 4.63 4.58 3ngbE1 ASP 85 HB2 0.02 -0.03 -0.01 -0.04 2.71 2.64 3ngbE1 ASP 85 HB3 0.02 0.06 0.03 -0.04 2.70 2.77 3ngbE1 ASP 86 H 0.05 0.31 -0.43 -0.55 8.40 7.78 3ngbE1 ASP 86 HA 0.08 0.13 0.44 -0.75 4.63 4.53 3ngbE1 ASP 86 HB2 0.06 0.11 0.02 -0.04 2.71 2.86 3ngbE1 ASP 86 HB3 0.12 -0.01 0.03 -0.04 2.70 2.80 3ngbE1 THR 87 H 0.07 0.22 -0.50 -0.55 8.28 7.52 3ngbE1 THR 87 HA 0.10 0.16 0.58 -0.75 4.39 4.47 3ngbE1 THR 87 HB 0.07 0.07 0.18 -0.04 4.32 4.61 3ngbE1 THR 87 HG23 0.06 -0.02 -0.01 -0.04 1.22 1.22 3ngbE1 ALA 88 H 0.14 0.48 0.46 -0.55 8.40 8.93 3ngbE1 ALA 88 HA 0.02 0.04 0.46 -0.75 4.34 4.10 3ngbE1 ALA 88 HB3 -0.17 0.05 -0.34 -0.04 1.41 0.90 3ngbE1 VAL 89 H -0.02 0.63 0.27 -0.55 8.24 8.56 3ngbE1 VAL 89 HA -0.00 0.09 0.83 -0.75 4.13 4.29 3ngbE1 VAL 89 HB 0.02 0.01 0.18 -0.04 2.12 2.29 3ngbE1 VAL 89 HG13 -0.51 0.01 -0.25 -0.04 0.97 0.17 3ngbE1 VAL 89 HG23 0.03 -0.00 -0.00 -0.04 0.95 0.93 3ngbE1 TYR 90 H 0.14 0.46 0.11 -0.55 8.29 8.45 3ngbE1 TYR 90 HA 0.08 0.21 0.88 -0.75 4.56 4.97 3ngbE1 TYR 90 HB2 0.04 0.04 0.12 -0.04 3.06 3.21 3ngbE1 TYR 90 HB3 0.20 0.00 -0.08 -0.04 2.98 3.07 3ngbE1 TYR 90 HD2 0.01 0.06 -0.08 -0.04 7.15 7.10 3ngbE1 TYR 90 HE2 -0.02 0.05 -0.05 -0.04 6.85 6.79 3ngbE1 PHE 91 H 0.39 0.77 0.39 -0.55 8.34 9.33 3ngbE1 PHE 91 HA 0.19 0.11 0.95 -0.75 4.62 5.12 3ngbE1 PHE 91 HB2 0.24 -0.03 0.04 -0.04 3.15 3.36 3ngbE1 PHE 91 HB3 0.27 -0.04 0.02 -0.04 3.06 3.26 3ngbE1 PHE 91 HD2 0.31 0.17 -0.07 -0.04 7.28 7.65 3ngbE1 PHE 91 HE2 0.11 0.11 -0.13 -0.04 7.38 7.43 3ngbE1 PHE 91 HZ 0.05 -0.01 -0.07 -0.04 7.32 7.25 3ngbE1 CYS 92 H -0.04 0.13 0.17 -0.55 8.50 8.22 3ngbE1 CYS 92 HA -0.82 0.38 0.94 -0.75 4.58 4.33 3ngbE1 CYS 92 HB2 -1.06 0.10 0.07 -0.04 2.97 2.03 3ngbE1 CYS 92 HB3 -1.92 -0.01 -0.02 -0.04 2.97 0.97 3ngbE1 THR 93 H -0.62 0.21 0.08 -0.55 8.28 7.39 3ngbE1 THR 93 HA -0.54 0.44 1.09 -0.75 4.39 4.62 3ngbE1 THR 93 HB -1.11 0.04 0.02 -0.04 4.32 3.23 3ngbE1 THR 93 HG23 -2.09 -0.02 -0.23 -0.04 1.22 -1.16 3ngbE1 ARG 94 H -0.21 0.48 0.27 -0.55 8.46 8.45 3ngbE1 ARG 94 HA -0.14 0.18 0.74 -0.75 4.34 4.37 3ngbE1 ARG 94 HB2 -0.17 -0.02 -0.26 -0.04 1.90 1.41 3ngbE1 ARG 94 HB3 -0.17 0.00 -0.09 -0.04 1.80 1.50 3ngbE1 ARG 94 HG2 -0.22 -0.07 0.04 -0.04 1.67 1.38 3ngbE1 ARG 94 HG3 -0.18 0.08 -0.10 -0.04 1.67 1.43 3ngbE1 ARG 94 HD2 -0.73 -0.06 -0.16 -0.04 3.22 2.23 3ngbE1 ARG 94 HD3 -0.67 -0.04 -0.17 -0.04 3.22 2.29 3ngbE1 GLY 95 H -0.11 0.16 0.06 -0.55 8.43 7.99 3ngbE1 GLY 95 HA2 0.02 0.06 0.17 -0.51 4.01 3.75 3ngbE1 GLY 95 HA3 -0.10 0.16 0.31 -0.51 4.01 3.88 3ngbE1 LYS 96 H 0.04 0.20 0.29 -0.55 8.42 8.40 3ngbE1 LYS 96 HA 0.11 0.06 0.49 -0.75 4.32 4.22 3ngbE1 LYS 96 HB2 0.05 0.06 0.20 -0.04 1.87 2.14 3ngbE1 LYS 96 HB3 0.04 -0.10 0.16 -0.04 1.79 1.85 3ngbE1 LYS 96 HG2 0.03 -0.02 -0.12 -0.04 1.46 1.30 3ngbE1 LYS 96 HG3 0.04 0.03 0.08 -0.04 1.46 1.57 3ngbE1 LYS 96 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 3ngbE1 LYS 96 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 3ngbE1 LYS 96 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 3ngbE1 LYS 96 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 3ngbE1 ASN 97 H 0.00 0.14 0.01 -0.55 8.53 8.13 3ngbE1 ASN 97 HA -0.05 0.26 0.68 -0.75 4.76 4.89 3ngbE1 ASN 97 HB2 -0.02 -0.04 0.11 -0.04 2.88 2.89 3ngbE1 ASN 97 HB3 -0.01 0.12 -0.05 -0.04 2.79 2.81 3ngbE1 ASN 97 HD21 -0.00 0.01 -0.00 -0.04 7.03 7.00 3ngbE1 ASN 97 HD22 -0.01 0.08 -0.01 -0.04 7.74 7.76 3ngbE1 CYS 98 H -0.07 0.18 0.07 -0.55 8.50 8.13 3ngbE1 CYS 98 HA -0.13 0.08 0.20 -0.75 4.58 3.97 3ngbE1 CYS 98 HB2 -0.06 -0.05 0.03 -0.04 2.97 2.85 3ngbE1 CYS 98 HB3 -0.08 0.17 0.04 -0.04 2.97 3.05 3ngbE1 ASP 99 H -0.04 -0.06 -0.53 -0.55 8.40 7.23 3ngbE1 ASP 99 HA -0.06 0.12 0.41 -0.75 4.63 4.35 3ngbE1 ASP 99 HB2 0.00 -0.07 0.05 -0.04 2.71 2.66 3ngbE1 ASP 99 HB3 0.00 0.02 -0.02 -0.04 2.70 2.66 3ngbE1 TYR 100 H 0.05 0.11 -0.04 -0.55 8.29 7.86 3ngbE1 TYR 100 HA -0.12 0.18 0.93 -0.75 4.56 4.79 3ngbE1 TYR 100 HB2 -0.05 0.03 -0.01 -0.04 3.06 2.99 3ngbE1 TYR 100 HB3 -0.06 -0.04 0.10 -0.04 2.98 2.94 3ngbE1 TYR 100 HD2 -0.02 0.02 -0.08 -0.04 7.15 7.03 3ngbE1 TYR 100 HE2 0.08 0.08 -0.15 -0.04 6.85 6.83 3ngbE1 ASN 100 H -0.82 0.17 0.12 -0.55 8.53 7.45 3ngbE1 ASN 100 HA -0.43 0.17 0.43 -0.75 4.76 4.17 3ngbE1 ASN 100 HB2 -0.69 0.08 -0.01 -0.04 2.88 2.22 3ngbE1 ASN 100 HB3 -1.35 -0.01 0.05 -0.04 2.79 1.44 3ngbE1 ASN 100 HD21 -1.02 -0.00 -0.21 -0.04 7.03 5.76 3ngbE1 ASN 100 HD22 -2.47 -0.00 -0.15 -0.04 7.74 5.07 3ngbE1 TRP 100 H -1.26 0.07 -0.11 -0.55 7.97 6.12 3ngbE1 TRP 100 HA -0.85 0.20 0.30 -0.75 4.62 3.51 3ngbE1 TRP 100 HB2 -0.41 0.01 0.02 -0.04 3.23 2.81 3ngbE1 TRP 100 HB3 -0.39 0.05 0.12 -0.04 3.23 2.97 3ngbE1 TRP 100 HD1 -0.74 -0.00 0.01 -0.04 7.22 6.45 3ngbE1 TRP 100 HE1 -0.26 0.04 -0.02 -0.04 10.20 9.92 3ngbE1 TRP 100 HE3 -0.20 0.02 -0.10 -0.04 7.59 7.27 3ngbE1 TRP 100 HZ2 -0.12 0.02 -0.06 -0.04 7.44 7.24 3ngbE1 TRP 100 HZ3 -1.08 -0.01 -0.11 -0.04 7.13 5.88 3ngbE1 TRP 100 HH2 -0.94 0.01 -0.09 -0.04 7.19 6.13 3ngbE1 ASP 100 H -0.13 0.14 -0.60 -0.55 8.40 7.26 3ngbE1 ASP 100 HA -0.02 0.24 0.84 -0.75 4.63 4.94 3ngbE1 ASP 100 HB2 0.14 -0.09 0.16 -0.04 2.71 2.87 3ngbE1 ASP 100 HB3 0.07 0.05 0.11 -0.04 2.70 2.89 3ngbE1 PHE 100 H -0.28 0.26 -0.27 -0.55 8.34 7.49 3ngbE1 PHE 100 HA -0.07 0.24 0.19 -0.75 4.62 4.22 3ngbE1 PHE 100 HB2 0.27 0.01 0.07 -0.04 3.15 3.46 3ngbE1 PHE 100 HB3 -0.59 0.04 -0.06 -0.04 3.06 2.41 3ngbE1 PHE 100 HD2 0.01 0.03 -0.26 -0.04 7.28 7.03 3ngbE1 PHE 100 HE2 0.06 0.04 -0.15 -0.04 7.38 7.29 3ngbE1 PHE 100 HZ 0.49 -0.04 -0.15 -0.04 7.32 7.58 3ngbE1 GLU 101 H 0.15 0.36 0.37 -0.55 8.60 8.93 3ngbE1 GLU 101 HA 0.14 0.09 0.62 -0.75 4.29 4.39 3ngbE1 GLU 101 HB2 0.03 -0.06 0.08 -0.04 2.09 2.09 3ngbE1 GLU 101 HB3 -0.02 0.07 0.03 -0.04 1.99 2.02 3ngbE1 GLU 101 HG2 -0.30 0.03 0.01 -0.04 2.34 2.03 3ngbE1 GLU 101 HG3 -0.05 -0.03 0.08 -0.04 2.34 2.30 3ngbE1 HIS 102 H 0.15 0.31 -0.00 -0.55 8.41 8.31 3ngbE1 HIS 102 HA 0.15 0.20 0.96 -0.75 4.63 5.19 3ngbE1 HIS 102 HB2 -0.08 -0.05 0.05 -0.04 3.26 3.15 3ngbE1 HIS 102 HB3 -0.01 0.03 -0.12 -0.04 3.20 3.06 3ngbE1 HIS 102 HD2 0.03 0.18 -0.08 -0.04 6.97 7.05 3ngbE1 HIS 102 HE1 -0.04 0.03 -0.00 -0.04 7.75 7.70 3ngbE1 TRP 103 H 0.36 0.24 0.15 -0.55 7.97 8.18 3ngbE1 TRP 103 HA -0.01 0.20 0.90 -0.75 4.62 4.96 3ngbE1 TRP 103 HB2 -0.04 -0.00 -0.04 -0.04 3.23 3.11 3ngbE1 TRP 103 HB3 -0.07 0.09 0.02 -0.04 3.23 3.23 3ngbE1 TRP 103 HD1 -0.02 -0.01 -0.62 -0.04 7.22 6.53 3ngbE1 TRP 103 HE1 0.10 0.37 -0.08 -0.04 10.20 10.56 3ngbE1 TRP 103 HE3 -0.66 0.04 -0.08 -0.04 7.59 6.84 3ngbE1 TRP 103 HZ2 0.19 -0.02 -0.08 -0.04 7.44 7.49 3ngbE1 TRP 103 HZ3 -0.32 0.01 -0.13 -0.04 7.13 6.64 3ngbE1 TRP 103 HH2 0.01 -0.02 -0.12 -0.04 7.19 7.02 3ngbE1 GLY 104 H 0.29 0.10 0.21 -0.55 8.43 8.49 3ngbE1 GLY 104 HA2 0.17 0.30 0.98 -0.51 4.01 4.95 3ngbE1 GLY 104 HA3 0.16 -0.05 0.41 -0.51 4.01 4.02 3ngbE1 ARG 105 H 0.15 0.19 0.25 -0.55 8.46 8.49 3ngbE1 ARG 105 HA 0.20 0.04 0.36 -0.75 4.34 4.19 3ngbE1 ARG 105 HB2 0.10 0.03 0.17 -0.04 1.90 2.15 3ngbE1 ARG 105 HB3 0.10 0.02 0.12 -0.04 1.80 2.00 3ngbE1 ARG 105 HG2 0.09 -0.00 0.11 -0.04 1.67 1.83 3ngbE1 ARG 105 HG3 0.10 -0.01 0.20 -0.04 1.67 1.92 3ngbE1 ARG 105 HD2 0.06 -0.01 0.07 -0.04 3.22 3.30 3ngbE1 ARG 105 HD3 0.06 -0.02 0.07 -0.04 3.22 3.29 3ngbE1 GLY 106 H 0.15 -0.12 -0.42 -0.55 8.43 7.50 3ngbE1 GLY 106 HA2 -0.22 0.14 0.34 -0.51 4.01 3.77 3ngbE1 GLY 106 HA3 -0.37 0.14 0.63 -0.51 4.01 3.89 3ngbE1 THR 107 H -0.09 0.53 0.18 -0.55 8.28 8.36 3ngbE1 THR 107 HA 0.01 0.24 0.88 -0.75 4.39 4.77 3ngbE1 THR 107 HB 0.03 0.16 -0.20 -0.04 4.32 4.27 3ngbE1 THR 107 HG23 0.08 0.04 -0.26 -0.04 1.22 1.04 3ngbE1 PRO 108 HA 0.04 0.06 0.52 -0.51 4.44 4.56 3ngbE1 PRO 108 HB2 0.03 -0.03 0.03 -0.04 2.28 2.27 3ngbE1 PRO 108 HB3 0.03 0.04 0.03 -0.04 2.02 2.08 3ngbE1 PRO 108 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 3ngbE1 PRO 108 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 3ngbE1 PRO 108 HD2 0.02 0.00 0.20 -0.04 3.68 3.86 3ngbE1 PRO 108 HD3 -0.00 0.36 -0.09 -0.04 3.65 3.88 3ngbE1 VAL 109 H 0.12 0.55 0.32 -0.55 8.24 8.69 3ngbE1 VAL 109 HA 0.04 0.29 1.02 -0.75 4.13 4.72 3ngbE1 VAL 109 HB 0.24 0.08 0.22 -0.04 2.12 2.62 3ngbE1 VAL 109 HG13 -0.02 -0.03 -0.24 -0.04 0.97 0.63 3ngbE1 VAL 109 HG23 -0.08 0.03 -0.15 -0.04 0.95 0.72 3ngbE1 ILE 110 H 0.03 0.50 0.27 -0.55 8.25 8.51 3ngbE1 ILE 110 HA 0.06 0.15 0.97 -0.75 4.18 4.61 3ngbE1 ILE 110 HB 0.03 -0.02 0.18 -0.04 1.89 2.03 3ngbE1 ILE 110 HG12 0.04 0.06 -0.16 -0.04 1.49 1.39 3ngbE1 ILE 110 HG13 0.04 -0.04 -0.22 -0.04 1.21 0.94 3ngbE1 ILE 110 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.75 3ngbE1 ILE 110 HD13 0.02 0.00 -0.06 -0.04 0.88 0.80 3ngbE1 VAL 111 H 0.06 0.22 0.05 -0.55 8.24 8.02 3ngbE1 VAL 111 HA 0.03 0.21 0.71 -0.75 4.13 4.32 3ngbE1 VAL 111 HB 0.05 -0.00 0.05 -0.04 2.12 2.18 3ngbE1 VAL 111 HG13 0.03 -0.03 -0.63 -0.04 0.97 0.29 3ngbE1 VAL 111 HG23 0.03 0.00 -0.30 -0.04 0.95 0.64 3ngbE1 SER 112 H 0.03 0.42 0.12 -0.55 8.46 8.48 3ngbE1 SER 112 HA 0.07 0.05 0.60 -0.75 4.49 4.45 3ngbE1 SER 112 HB2 0.04 0.02 -0.02 -0.04 3.95 3.95 3ngbE1 SER 112 HB3 0.03 -0.03 0.03 -0.04 3.93 3.92 3ngbE1 SER 113 H 0.13 0.16 0.22 -0.55 8.46 8.42 3ngbE1 SER 113 HA 0.07 0.22 0.89 -0.75 4.49 4.91 3ngbE1 SER 113 HB2 0.11 -0.02 0.06 -0.04 3.95 4.05 3ngbE1 SER 113 HB3 0.27 0.01 0.21 -0.04 3.93 4.38 3ngbE1 PRO 114 HA 0.06 0.10 0.48 -0.51 4.44 4.57 3ngbE1 PRO 114 HB2 0.03 0.01 0.23 -0.04 2.28 2.51 3ngbE1 PRO 114 HB3 0.03 0.01 0.15 -0.04 2.02 2.18 3ngbE1 PRO 114 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 3ngbE1 PRO 114 HG3 0.03 0.04 0.06 -0.04 2.03 2.11 3ngbE1 PRO 114 HD2 0.04 0.07 0.19 -0.04 3.68 3.94 3ngbE1 PRO 114 HD3 0.04 0.36 0.35 -0.04 3.65 4.37 3ngbE1 SER 115 H 0.16 0.70 -0.27 -0.55 8.46 8.50 3ngbE1 SER 115 HA 0.08 0.14 0.91 -0.75 4.49 4.87 3ngbE1 SER 115 HB2 0.04 -0.02 -0.21 -0.04 3.95 3.72 3ngbE1 SER 115 HB3 0.11 -0.03 -0.05 -0.04 3.93 3.91 3ngbE1 THR 116 H 0.11 0.21 0.17 -0.55 8.28 8.22 3ngbE1 THR 116 HA 0.29 0.29 0.85 -0.75 4.39 5.06 3ngbE1 THR 116 HB 0.20 0.02 -0.01 -0.04 4.32 4.50 3ngbE1 THR 116 HG23 0.12 0.02 -0.17 -0.04 1.22 1.15 3ngbE1 LYS 117 H 0.22 0.64 0.29 -0.55 8.42 9.01 3ngbE1 LYS 117 HA 0.04 0.11 0.74 -0.75 4.32 4.45 3ngbE1 LYS 117 HB2 0.08 0.02 -0.26 -0.04 1.87 1.66 3ngbE1 LYS 117 HB3 0.14 -0.10 -0.12 -0.04 1.79 1.67 3ngbE1 LYS 117 HG2 0.02 0.22 -0.15 -0.04 1.46 1.52 3ngbE1 LYS 117 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 3ngbE1 LYS 117 HD2 0.00 -0.03 -0.13 -0.04 1.69 1.49 3ngbE1 LYS 117 HD3 0.04 -0.07 -0.28 -0.04 1.68 1.33 3ngbE1 LYS 117 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 3ngbE1 LYS 117 HE3 0.01 -0.08 -0.10 -0.04 2.99 2.78 3ngbE1 GLY 118 H -0.03 0.13 0.14 -0.55 8.43 8.11 3ngbE1 GLY 118 HA2 -0.31 0.11 0.70 -0.51 4.01 4.00 3ngbE1 GLY 118 HA3 -0.09 0.01 0.33 -0.51 4.01 3.75 3ngbE1 PRO 119 HA 0.07 0.45 0.42 -0.51 4.44 4.86 3ngbE1 PRO 119 HB2 -0.13 -0.02 -0.12 -0.04 2.28 1.97 3ngbE1 PRO 119 HB3 -0.14 -0.06 -0.11 -0.04 2.02 1.67 3ngbE1 PRO 119 HG2 -0.14 -0.02 -0.04 -0.04 2.03 1.79 3ngbE1 PRO 119 HG3 -0.20 0.00 -0.02 -0.04 2.03 1.77 3ngbE1 PRO 119 HD2 -0.19 0.12 0.21 -0.04 3.68 3.78 3ngbE1 PRO 119 HD3 -0.74 0.22 0.34 -0.04 3.65 3.42 3ngbE1 SER 120 H -0.00 0.47 0.24 -0.55 8.46 8.62 3ngbE1 SER 120 HA -0.24 0.13 0.95 -0.75 4.49 4.58 3ngbE1 SER 120 HB2 0.01 0.06 0.26 -0.04 3.95 4.24 3ngbE1 SER 120 HB3 -0.43 -0.05 0.04 -0.04 3.93 3.45 3ngbE1 VAL 121 H -0.31 0.21 0.04 -0.55 8.24 7.63 3ngbE1 VAL 121 HA -0.20 0.07 0.51 -0.75 4.13 3.76 3ngbE1 VAL 121 HB -0.17 0.06 0.03 -0.04 2.12 2.00 3ngbE1 VAL 121 HG13 -0.08 -0.05 -0.21 -0.04 0.97 0.60 3ngbE1 VAL 121 HG23 -0.14 0.02 -0.09 -0.04 0.95 0.70 3ngbE1 PHE 122 H 0.03 0.16 0.19 -0.55 8.34 8.18 3ngbE1 PHE 122 HA 0.01 0.22 0.95 -0.75 4.62 5.06 3ngbE1 PHE 122 HB2 0.02 -0.01 0.09 -0.04 3.15 3.21 3ngbE1 PHE 122 HB3 0.02 0.05 0.04 -0.04 3.06 3.13 3ngbE1 PHE 122 HD2 0.02 0.05 0.03 -0.04 7.28 7.34 3ngbE1 PHE 122 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 3ngbE1 PHE 122 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.23 3ngbE1 PRO 123 HA 0.09 0.06 0.47 -0.51 4.44 4.55 3ngbE1 PRO 123 HB2 0.07 0.00 0.04 -0.04 2.28 2.35 3ngbE1 PRO 123 HB3 0.07 0.04 0.08 -0.04 2.02 2.17 3ngbE1 PRO 123 HG2 0.08 0.04 0.11 -0.04 2.03 2.21 3ngbE1 PRO 123 HG3 0.06 0.03 0.03 -0.04 2.03 2.11 3ngbE1 PRO 123 HD2 0.18 0.10 0.22 -0.04 3.68 4.14 3ngbE1 PRO 123 HD3 0.13 0.21 0.25 -0.04 3.65 4.20 3ngbE1 LEU 124 H 0.09 0.29 0.18 -0.55 8.37 8.37 3ngbE1 LEU 124 HA 0.05 0.14 0.92 -0.75 4.35 4.70 3ngbE1 LEU 124 HB2 0.08 -0.01 0.05 -0.04 1.64 1.72 3ngbE1 LEU 124 HB3 0.05 0.04 -0.00 -0.04 1.64 1.69 3ngbE1 LEU 124 HG 0.04 0.01 -0.03 -0.04 1.64 1.62 3ngbE1 LEU 124 HD13 0.10 0.10 -0.39 -0.04 0.93 0.71 3ngbE1 LEU 124 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 3ngbE1 ALA 125 H 0.03 0.11 0.02 -0.55 8.40 8.01 3ngbE1 ALA 125 HA 0.01 0.07 0.33 -0.75 4.34 4.00 3ngbE1 ALA 125 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 3ngbE1 PRO 126 HA -0.01 0.20 0.41 -0.51 4.44 4.53 3ngbE1 PRO 126 HB2 -0.02 0.03 -0.07 -0.04 2.28 2.18 3ngbE1 PRO 126 HB3 -0.03 -0.07 0.08 -0.04 2.02 1.95 3ngbE1 PRO 126 HG2 -0.04 -0.00 0.06 -0.04 2.03 2.01 3ngbE1 PRO 126 HG3 -0.06 0.15 0.03 -0.04 2.03 2.11 3ngbE1 PRO 126 HD2 -0.01 -0.01 0.20 -0.04 3.68 3.82 3ngbE1 PRO 126 HD3 -0.02 0.16 0.18 -0.04 3.65 3.93 3ngbE1 SER 127 H -0.01 0.02 0.06 -0.55 8.46 7.98 3ngbE1 SER 127 HA -0.00 0.19 0.51 -0.75 4.49 4.43 3ngbE1 SER 127 HB2 -0.00 0.05 0.14 -0.04 3.95 4.09 3ngbE1 SER 127 HB3 -0.00 -0.04 0.19 -0.04 3.93 4.04 3ngbE1 SER 128 H -0.00 -0.01 0.15 -0.55 8.46 8.05 3ngbE1 SER 128 HA -0.00 0.27 0.96 -0.75 4.49 4.97 3ngbE1 SER 128 HB2 -0.00 0.04 -0.06 -0.04 3.95 3.89 3ngbE1 SER 128 HB3 -0.00 -0.07 0.13 -0.04 3.93 3.95 3ngbE1 LYS 129 H -0.00 0.10 0.20 -0.55 8.42 8.17 3ngbE1 LYS 129 HA -0.00 0.22 0.93 -0.75 4.32 4.72 3ngbE1 LYS 129 HB2 -0.00 0.05 -0.12 -0.04 1.87 1.76 3ngbE1 LYS 129 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.78 3ngbE1 LYS 129 HG2 -0.00 -0.04 -0.27 -0.04 1.46 1.11 3ngbE1 LYS 129 HG3 0.00 0.05 0.03 -0.04 1.46 1.50 3ngbE1 LYS 129 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 3ngbE1 LYS 129 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 3ngbE1 LYS 129 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.91 3ngbE1 LYS 129 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 3ngbE1 SER 130 H -0.00 0.31 0.16 -0.55 8.46 8.38 3ngbE1 SER 130 HA -0.00 0.11 0.77 -0.75 4.49 4.61 3ngbE1 SER 130 HB2 -0.00 0.05 -0.05 -0.04 3.95 3.90 3ngbE1 SER 130 HB3 -0.01 0.04 -0.15 -0.04 3.93 3.78 3ngbE1 THR 131 H -0.00 0.10 0.11 -0.55 8.28 7.94 3ngbE1 THR 131 HA 0.00 0.27 0.88 -0.75 4.39 4.79 3ngbE1 THR 131 HB 0.00 0.09 0.00 -0.04 4.32 4.37 3ngbE1 THR 131 HG23 -0.00 -0.06 -0.03 -0.04 1.22 1.09 3ngbE1 SER 132 H 0.00 0.15 0.16 -0.55 8.46 8.23 3ngbE1 SER 132 HA 0.00 0.08 0.43 -0.75 4.49 4.25 3ngbE1 SER 132 HB2 0.00 -0.05 0.13 -0.04 3.95 3.99 3ngbE1 SER 132 HB3 0.00 0.05 0.05 -0.04 3.93 3.99 3ngbE1 GLY 133 H 0.00 -0.01 -0.09 -0.55 8.43 7.78 3ngbE1 GLY 133 HA2 0.00 0.09 0.44 -0.51 4.01 4.02 3ngbE1 GLY 133 HA3 0.00 -0.03 0.27 -0.51 4.01 3.74 3ngbE1 GLY 134 H -0.00 -0.08 -0.51 -0.55 8.43 7.29 3ngbE1 GLY 134 HA2 -0.00 0.16 0.72 -0.51 4.01 4.38 3ngbE1 GLY 134 HA3 -0.00 -0.09 0.33 -0.51 4.01 3.74 3ngbE1 THR 135 H -0.01 0.13 0.16 -0.55 8.28 8.02 3ngbE1 THR 135 HA -0.01 0.08 0.77 -0.75 4.39 4.49 3ngbE1 THR 135 HB -0.02 0.13 -0.02 -0.04 4.32 4.37 3ngbE1 THR 135 HG23 -0.01 0.00 -0.55 -0.04 1.22 0.63 3ngbE1 ALA 136 H -0.03 0.42 0.08 -0.55 8.40 8.32 3ngbE1 ALA 136 HA -0.03 0.10 0.89 -0.75 4.34 4.55 3ngbE1 ALA 136 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 3ngbE1 ALA 137 H -0.03 0.06 0.05 -0.55 8.40 7.93 3ngbE1 ALA 137 HA -0.08 0.34 0.62 -0.75 4.34 4.47 3ngbE1 ALA 137 HB3 -0.01 -0.04 0.04 -0.04 1.41 1.36 3ngbE1 LEU 138 H -0.10 0.29 0.41 -0.55 8.37 8.42 3ngbE1 LEU 138 HA 0.01 0.11 0.39 -0.75 4.35 4.11 3ngbE1 LEU 138 HB2 -0.01 0.01 0.22 -0.04 1.64 1.82 3ngbE1 LEU 138 HB3 -0.05 0.14 0.09 -0.04 1.64 1.78 3ngbE1 LEU 138 HG -0.21 0.04 -0.17 -0.04 1.64 1.25 3ngbE1 LEU 138 HD13 -0.33 -0.02 -0.14 -0.04 0.93 0.40 3ngbE1 LEU 138 HD23 -0.18 0.01 0.01 -0.04 0.89 0.69 3ngbE1 GLY 139 H 0.11 0.36 0.25 -0.55 8.43 8.60 3ngbE1 GLY 139 HA2 0.62 -0.03 0.32 -0.51 4.01 4.42 3ngbE1 GLY 139 HA3 0.49 0.22 0.83 -0.51 4.01 5.05 3ngbE1 CYS 140 H 0.37 0.23 0.25 -0.55 8.50 8.81 3ngbE1 CYS 140 HA 0.09 0.25 0.87 -0.75 4.58 5.04 3ngbE1 CYS 140 HB2 -0.03 -0.04 0.07 -0.04 2.97 2.94 3ngbE1 CYS 140 HB3 -0.03 -0.01 0.02 -0.04 2.97 2.91 3ngbE1 LEU 141 H 0.08 0.17 0.12 -0.55 8.37 8.20 3ngbE1 LEU 141 HA 0.11 0.18 0.94 -0.75 4.35 4.82 3ngbE1 LEU 141 HB2 0.12 0.02 -0.09 -0.04 1.64 1.64 3ngbE1 LEU 141 HB3 0.19 0.01 0.22 -0.04 1.64 2.02 3ngbE1 LEU 141 HG 0.16 0.01 -0.08 -0.04 1.64 1.69 3ngbE1 LEU 141 HD13 0.07 0.02 -0.08 -0.04 0.93 0.89 3ngbE1 LEU 141 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 3ngbE1 VAL 142 H 0.07 0.10 -0.06 -0.55 8.24 7.81 3ngbE1 VAL 142 HA -0.00 -0.00 0.27 -0.75 4.13 3.65 3ngbE1 VAL 142 HB 0.05 0.03 0.07 -0.04 2.12 2.23 3ngbE1 VAL 142 HG13 -0.21 -0.00 -0.25 -0.04 0.97 0.47 3ngbE1 VAL 142 HG23 -0.07 -0.01 -0.08 -0.04 0.95 0.74 3ngbE1 LYS 143 H 0.10 0.33 0.28 -0.55 8.42 8.57 3ngbE1 LYS 143 HA 0.22 0.10 1.01 -0.75 4.32 4.89 3ngbE1 LYS 143 HB2 0.23 0.05 -0.05 -0.04 1.87 2.05 3ngbE1 LYS 143 HB3 0.38 0.12 0.22 -0.04 1.79 2.46 3ngbE1 LYS 143 HG2 0.18 0.00 -0.22 -0.04 1.46 1.38 3ngbE1 LYS 143 HG3 0.13 -0.05 0.06 -0.04 1.46 1.55 3ngbE1 LYS 143 HD2 0.09 0.00 -0.00 -0.04 1.69 1.74 3ngbE1 LYS 143 HD3 0.22 0.02 0.00 -0.04 1.68 1.88 3ngbE1 LYS 143 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 3ngbE1 LYS 143 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.98 3ngbE1 ASP 144 H 0.14 0.23 0.15 -0.55 8.40 8.37 3ngbE1 ASP 144 HA 0.04 -0.02 0.38 -0.75 4.63 4.27 3ngbE1 ASP 144 HB2 0.12 0.19 0.00 -0.04 2.71 2.98 3ngbE1 ASP 144 HB3 0.06 0.00 0.03 -0.04 2.70 2.76 3ngbE1 TYR 145 H -0.10 0.27 0.12 -0.55 8.29 8.03 3ngbE1 TYR 145 HA 0.04 0.16 0.16 -0.75 4.56 4.17 3ngbE1 TYR 145 HB2 -0.02 0.05 -0.01 -0.04 3.06 3.04 3ngbE1 TYR 145 HB3 0.00 0.06 -0.30 -0.04 2.98 2.70 3ngbE1 TYR 145 HD2 0.19 0.06 -0.45 -0.04 7.15 6.91 3ngbE1 TYR 145 HE2 0.09 -0.05 -0.21 -0.04 6.85 6.64 3ngbE1 PHE 146 H 0.42 0.40 0.10 -0.55 8.34 8.70 3ngbE1 PHE 146 HA 0.30 0.06 0.65 -0.75 4.62 4.88 3ngbE1 PHE 146 HB2 0.01 0.13 -0.26 -0.04 3.15 2.99 3ngbE1 PHE 146 HB3 0.08 -0.05 -0.14 -0.04 3.06 2.91 3ngbE1 PHE 146 HD2 -0.01 0.04 -0.06 -0.04 7.28 7.21 3ngbE1 PHE 146 HE2 0.04 0.02 0.05 -0.04 7.38 7.45 3ngbE1 PHE 146 HZ 0.07 -0.04 0.07 -0.04 7.32 7.38 3ngbE1 PRO 147 HA -0.70 0.04 0.41 -0.51 4.44 3.68 3ngbE1 PRO 147 HB2 -0.33 -0.37 0.36 -0.04 2.28 1.89 3ngbE1 PRO 147 HB3 -0.99 0.04 0.19 -0.04 2.02 1.22 3ngbE1 PRO 147 HG2 -0.17 0.05 0.19 -0.04 2.03 2.06 3ngbE1 PRO 147 HG3 -0.36 0.15 0.14 -0.04 2.03 1.91 3ngbE1 PRO 147 HD2 -0.06 0.06 0.24 -0.04 3.68 3.87 3ngbE1 PRO 147 HD3 0.09 0.24 0.44 -0.04 3.65 4.38 3ngbE1 GLU 148 H -0.22 0.28 0.23 -0.55 8.60 8.34 3ngbE1 GLU 148 HA -0.04 0.18 0.65 -0.75 4.29 4.33 3ngbE1 GLU 148 HB2 -0.23 0.02 -0.01 -0.04 2.09 1.83 3ngbE1 GLU 148 HB3 -0.16 -0.09 0.10 -0.04 1.99 1.80 3ngbE1 GLU 148 HG2 -0.36 0.10 -0.16 -0.04 2.34 1.88 3ngbE1 GLU 148 HG3 -0.88 -0.06 -0.43 -0.04 2.34 0.93 3ngbE1 PRO 149 HA -0.07 0.07 0.33 -0.51 4.44 4.26 3ngbE1 PRO 149 HB2 -0.06 -0.03 0.03 -0.04 2.28 2.18 3ngbE1 PRO 149 HB3 -0.05 0.04 0.10 -0.04 2.02 2.07 3ngbE1 PRO 149 HG2 -0.05 0.04 0.05 -0.04 2.03 2.03 3ngbE1 PRO 149 HG3 -0.06 0.05 0.00 -0.04 2.03 1.98 3ngbE1 PRO 149 HD2 -0.09 0.04 0.25 -0.04 3.68 3.84 3ngbE1 PRO 149 HD3 -0.08 0.21 0.27 -0.04 3.65 4.02 3ngbE1 VAL 150 H -0.04 0.13 -0.03 -0.55 8.24 7.75 3ngbE1 VAL 150 HA -0.12 0.17 0.68 -0.75 4.13 4.10 3ngbE1 VAL 150 HB -0.19 0.02 -0.01 -0.04 2.12 1.90 3ngbE1 VAL 150 HG13 -0.20 0.02 -0.19 -0.04 0.97 0.57 3ngbE1 VAL 150 HG23 -0.12 -0.03 -0.06 -0.04 0.95 0.70 3ngbE1 THR 151 H -0.07 0.12 0.02 -0.55 8.28 7.80 3ngbE1 THR 151 HA -0.03 0.01 0.41 -0.75 4.39 4.02 3ngbE1 THR 151 HB -0.03 0.03 -0.01 -0.04 4.32 4.27 3ngbE1 THR 151 HG23 -0.04 0.00 0.04 -0.04 1.22 1.18 3ngbE1 VAL 152 H -0.03 0.17 0.27 -0.55 8.24 8.10 3ngbE1 VAL 152 HA -0.11 0.15 0.91 -0.75 4.13 4.32 3ngbE1 VAL 152 HB -0.03 -0.00 0.08 -0.04 2.12 2.13 3ngbE1 VAL 152 HG13 -0.25 -0.03 -0.26 -0.04 0.97 0.39 3ngbE1 VAL 152 HG23 -0.10 0.08 -0.11 -0.04 0.95 0.78 3ngbE1 SER 153 H -0.16 0.26 0.06 -0.55 8.46 8.07 3ngbE1 SER 153 HA 0.03 0.27 0.92 -0.75 4.49 4.96 3ngbE1 SER 153 HB2 0.02 -0.11 0.05 -0.04 3.95 3.87 3ngbE1 SER 153 HB3 -0.01 0.10 -0.12 -0.04 3.93 3.86 3ngbE1 TRP 154 H 0.23 0.26 0.17 -0.55 7.97 8.09 3ngbE1 TRP 154 HA 0.01 0.15 1.03 -0.75 4.62 5.05 3ngbE1 TRP 154 HB2 0.01 0.21 0.16 -0.04 3.23 3.57 3ngbE1 TRP 154 HB3 0.03 0.04 -0.05 -0.04 3.23 3.21 3ngbE1 TRP 154 HD1 0.01 0.02 -0.17 -0.04 7.22 7.04 3ngbE1 TRP 154 HE1 0.04 -0.01 -0.23 -0.04 10.20 9.96 3ngbE1 TRP 154 HE3 0.09 -0.05 -0.17 -0.04 7.59 7.41 3ngbE1 TRP 154 HZ2 0.05 0.16 0.05 -0.04 7.44 7.66 3ngbE1 TRP 154 HZ3 0.13 0.01 -0.21 -0.04 7.13 7.02 3ngbE1 TRP 154 HH2 0.05 -0.08 0.06 -0.04 7.19 7.18 3ngbE1 ASN 155 H 0.13 0.59 0.23 -0.55 8.53 8.94 3ngbE1 ASN 155 HA 0.06 0.13 0.33 -0.75 4.76 4.53 3ngbE1 ASN 155 HB2 0.11 -0.00 -0.31 -0.04 2.88 2.64 3ngbE1 ASN 155 HB3 0.05 0.06 0.12 -0.04 2.79 2.98 3ngbE1 ASN 155 HD21 -0.02 0.26 0.03 -0.04 7.03 7.26 3ngbE1 ASN 155 HD22 0.02 0.08 -0.16 -0.04 7.74 7.64 3ngbE1 SER 156 H 0.02 -0.00 -0.57 -0.55 8.46 7.37 3ngbE1 SER 156 HA 0.00 -0.01 0.19 -0.75 4.49 3.91 3ngbE1 SER 156 HB2 0.01 0.22 -0.02 -0.04 3.95 4.12 3ngbE1 SER 156 HB3 -0.00 0.02 0.15 -0.04 3.93 4.06 3ngbE1 GLY 157 H 0.06 0.15 -0.14 -0.55 8.43 7.95 3ngbE1 GLY 157 HA2 0.04 -0.03 0.26 -0.51 4.01 3.78 3ngbE1 GLY 157 HA3 0.02 0.15 0.51 -0.51 4.01 4.19 3ngbE1 ALA 158 H 0.05 0.20 -0.43 -0.55 8.40 7.67 3ngbE1 ALA 158 HA 0.02 0.17 0.79 -0.75 4.34 4.56 3ngbE1 ALA 158 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 3ngbE1 LEU 159 H 0.07 0.12 -0.33 -0.55 8.37 7.68 3ngbE1 LEU 159 HA 0.01 0.08 0.57 -0.75 4.35 4.25 3ngbE1 LEU 159 HB2 0.08 0.04 -0.36 -0.04 1.64 1.36 3ngbE1 LEU 159 HB3 0.16 -0.09 0.00 -0.04 1.64 1.67 3ngbE1 LEU 159 HG -0.03 0.04 0.03 -0.04 1.64 1.65 3ngbE1 LEU 159 HD13 0.02 0.00 -0.06 -0.04 0.93 0.85 3ngbE1 LEU 159 HD23 -0.15 -0.02 -0.26 -0.04 0.89 0.41 3ngbE1 THR 160 H -0.01 0.13 0.02 -0.55 8.28 7.87 3ngbE1 THR 160 HA -0.01 0.24 0.88 -0.75 4.39 4.74 3ngbE1 THR 160 HB -0.02 0.01 0.12 -0.04 4.32 4.39 3ngbE1 THR 160 HG23 0.02 -0.00 -0.16 -0.04 1.22 1.04 3ngbE1 SER 161 H -0.04 0.01 -0.00 -0.55 8.46 7.88 3ngbE1 SER 161 HA -0.06 0.03 0.48 -0.75 4.49 4.19 3ngbE1 SER 161 HB2 -0.04 0.03 0.14 -0.04 3.95 4.04 3ngbE1 SER 161 HB3 -0.04 0.06 0.04 -0.04 3.93 3.95 3ngbE1 GLY 162 H -0.11 0.15 0.27 -0.55 8.43 8.19 3ngbE1 GLY 162 HA2 -0.21 -0.00 0.34 -0.51 4.01 3.64 3ngbE1 GLY 162 HA3 -0.08 0.06 0.45 -0.51 4.01 3.92 3ngbE1 VAL 163 H -0.27 0.21 -0.06 -0.55 8.24 7.57 3ngbE1 VAL 163 HA -0.20 0.34 1.02 -0.75 4.13 4.53 3ngbE1 VAL 163 HB -0.08 -0.03 0.14 -0.04 2.12 2.10 3ngbE1 VAL 163 HG13 0.02 0.00 -0.14 -0.04 0.97 0.82 3ngbE1 VAL 163 HG23 -0.19 0.06 -0.48 -0.04 0.95 0.30 3ngbE1 HIS 164 H -0.06 0.28 0.03 -0.55 8.41 8.12 3ngbE1 HIS 164 HA -0.11 0.12 0.81 -0.75 4.63 4.69 3ngbE1 HIS 164 HB2 -0.23 -0.02 0.11 -0.04 3.26 3.09 3ngbE1 HIS 164 HB3 -0.33 0.04 -0.03 -0.04 3.20 2.83 3ngbE1 HIS 164 HD2 -0.07 0.03 -0.10 -0.04 6.97 6.79 3ngbE1 HIS 164 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.63 3ngbE1 THR 165 H -0.02 0.21 0.17 -0.55 8.28 8.08 3ngbE1 THR 165 HA 0.11 0.13 1.01 -0.75 4.39 4.89 3ngbE1 THR 165 HB 0.05 -0.03 0.17 -0.04 4.32 4.46 3ngbE1 THR 165 HG23 0.11 0.01 -0.15 -0.04 1.22 1.15 3ngbE1 PHE 166 H 0.32 0.51 0.35 -0.55 8.34 8.97 3ngbE1 PHE 166 HA 0.07 0.05 0.50 -0.75 4.62 4.48 3ngbE1 PHE 166 HB2 0.08 -0.12 0.25 -0.04 3.15 3.32 3ngbE1 PHE 166 HB3 0.06 0.10 0.08 -0.04 3.06 3.26 3ngbE1 PHE 166 HD2 0.07 0.15 0.04 -0.04 7.28 7.50 3ngbE1 PHE 166 HE2 0.04 -0.04 -0.05 -0.04 7.38 7.29 3ngbE1 PHE 166 HZ 0.02 -0.04 -0.05 -0.04 7.32 7.21 3ngbE1 PRO 167 HA 0.09 -0.02 0.45 -0.51 4.44 4.46 3ngbE1 PRO 167 HB2 0.09 0.11 0.02 -0.04 2.28 2.46 3ngbE1 PRO 167 HB3 0.06 -0.03 0.14 -0.04 2.02 2.14 3ngbE1 PRO 167 HG2 0.07 0.02 0.10 -0.04 2.03 2.18 3ngbE1 PRO 167 HG3 0.05 0.04 0.13 -0.04 2.03 2.20 3ngbE1 PRO 167 HD2 0.19 0.08 0.22 -0.04 3.68 4.12 3ngbE1 PRO 167 HD3 0.06 0.17 0.29 -0.04 3.65 4.14 3ngbE1 ALA 168 H 0.07 0.02 0.13 -0.55 8.40 8.06 3ngbE1 ALA 168 HA 0.17 0.02 0.20 -0.75 4.34 3.97 3ngbE1 ALA 168 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 3ngbE1 VAL 169 H 0.17 -0.08 -0.05 -0.55 8.24 7.73 3ngbE1 VAL 169 HA 0.11 0.13 0.84 -0.75 4.13 4.47 3ngbE1 VAL 169 HB 0.09 0.28 0.23 -0.04 2.12 2.68 3ngbE1 VAL 169 HG13 0.05 -0.00 -0.10 -0.04 0.97 0.88 3ngbE1 VAL 169 HG23 0.09 0.03 -0.15 -0.04 0.95 0.87 3ngbE1 LEU 170 H 0.15 0.15 0.05 -0.55 8.37 8.18 3ngbE1 LEU 170 HA -0.01 -0.03 0.33 -0.75 4.35 3.89 3ngbE1 LEU 170 HB2 0.16 -0.03 0.04 -0.04 1.64 1.76 3ngbE1 LEU 170 HB3 0.06 0.04 0.07 -0.04 1.64 1.76 3ngbE1 LEU 170 HG -0.06 0.21 -0.14 -0.04 1.64 1.60 3ngbE1 LEU 170 HD13 -0.44 -0.04 -0.24 -0.04 0.93 0.17 3ngbE1 LEU 170 HD23 0.01 0.01 -0.04 -0.04 0.89 0.82 3ngbE1 GLN 171 H -0.09 0.10 0.05 -0.55 8.47 7.99 3ngbE1 GLN 171 HA -0.01 0.26 0.89 -0.75 4.36 4.75 3ngbE1 GLN 171 HB2 -0.03 0.03 0.21 -0.04 2.15 2.32 3ngbE1 GLN 171 HB3 -0.01 -0.29 0.27 -0.04 2.02 1.95 3ngbE1 GLN 171 HG2 0.01 0.03 -0.06 -0.04 2.40 2.35 3ngbE1 GLN 171 HG3 0.01 0.20 -0.09 -0.04 2.39 2.47 3ngbE1 GLN 171 HE21 0.05 -0.02 0.01 -0.04 6.97 6.97 3ngbE1 GLN 171 HE22 0.04 0.06 -0.00 -0.04 7.69 7.75 3ngbE1 SER 172 H -0.02 0.11 0.18 -0.55 8.46 8.18 3ngbE1 SER 172 HA -0.02 0.20 0.50 -0.75 4.49 4.42 3ngbE1 SER 172 HB2 -0.02 -0.08 0.20 -0.04 3.95 4.01 3ngbE1 SER 172 HB3 -0.02 0.06 0.03 -0.04 3.93 3.96 3ngbE1 SER 173 H -0.04 0.07 0.12 -0.55 8.46 8.06 3ngbE1 SER 173 HA -0.04 0.10 0.31 -0.75 4.49 4.10 3ngbE1 SER 173 HB2 -0.05 0.07 0.05 -0.04 3.95 3.98 3ngbE1 SER 173 HB3 -0.03 -0.01 0.11 -0.04 3.93 3.97 3ngbE1 GLY 174 H -0.09 -0.14 -0.64 -0.55 8.43 7.01 3ngbE1 GLY 174 HA2 -0.14 0.08 0.14 -0.51 4.01 3.58 3ngbE1 GLY 174 HA3 -0.14 0.21 0.84 -0.51 4.01 4.40 3ngbE1 LEU 175 H -0.14 -0.05 0.03 -0.55 8.37 7.67 3ngbE1 LEU 175 HA -0.22 0.28 0.93 -0.75 4.35 4.59 3ngbE1 LEU 175 HB2 -0.06 -0.11 0.09 -0.04 1.64 1.52 3ngbE1 LEU 175 HB3 -0.07 -0.04 0.13 -0.04 1.64 1.62 3ngbE1 LEU 175 HG -0.10 -0.10 -0.56 -0.04 1.64 0.84 3ngbE1 LEU 175 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.72 3ngbE1 LEU 175 HD23 -0.09 0.09 -0.17 -0.04 0.89 0.68 3ngbE1 TYR 176 H -0.38 0.34 0.19 -0.55 8.29 7.89 3ngbE1 TYR 176 HA -0.11 0.09 0.28 -0.75 4.56 4.07 3ngbE1 TYR 176 HB2 -0.97 0.08 -0.08 -0.04 3.06 2.05 3ngbE1 TYR 176 HB3 -0.16 -0.16 -0.05 -0.04 2.98 2.57 3ngbE1 TYR 176 HD2 -0.10 0.05 -0.10 -0.04 7.15 6.96 3ngbE1 TYR 176 HE2 -0.13 -0.00 -0.03 -0.04 6.85 6.64 3ngbE1 SER 177 H 0.15 -0.06 0.05 -0.55 8.46 8.05 3ngbE1 SER 177 HA 0.44 0.06 0.51 -0.75 4.49 4.74 3ngbE1 SER 177 HB2 0.10 -0.08 -0.01 -0.04 3.95 3.92 3ngbE1 SER 177 HB3 0.09 0.05 0.11 -0.04 3.93 4.13 3ngbE1 LEU 178 H 0.38 0.11 0.09 -0.55 8.37 8.39 3ngbE1 LEU 178 HA 0.16 0.27 0.88 -0.75 4.35 4.91 3ngbE1 LEU 178 HB2 0.19 0.28 0.05 -0.04 1.64 2.12 3ngbE1 LEU 178 HB3 0.20 -0.14 -0.24 -0.04 1.64 1.42 3ngbE1 LEU 178 HG 0.21 -0.08 -0.05 -0.04 1.64 1.68 3ngbE1 LEU 178 HD13 0.08 0.00 -0.31 -0.04 0.93 0.66 3ngbE1 LEU 178 HD23 0.10 0.01 -0.06 -0.04 0.89 0.90 3ngbE1 SER 179 H 0.23 0.34 0.20 -0.55 8.46 8.68 3ngbE1 SER 179 HA 0.16 0.07 0.77 -0.75 4.49 4.73 3ngbE1 SER 179 HB2 -0.01 -0.05 -0.02 -0.04 3.95 3.83 3ngbE1 SER 179 HB3 0.11 0.07 0.03 -0.04 3.93 4.10 3ngbE1 SER 180 H 0.25 0.37 0.21 -0.55 8.46 8.75 3ngbE1 SER 180 HA 0.33 0.19 1.05 -0.75 4.49 5.31 3ngbE1 SER 180 HB2 0.25 -0.01 -0.10 -0.04 3.95 4.05 3ngbE1 SER 180 HB3 0.42 -0.08 0.07 -0.04 3.93 4.30 3ngbE1 VAL 181 H 0.22 0.43 0.22 -0.55 8.24 8.56 3ngbE1 VAL 181 HA 0.11 0.33 1.00 -0.75 4.13 4.81 3ngbE1 VAL 181 HB 0.08 -0.08 0.07 -0.04 2.12 2.15 3ngbE1 VAL 181 HG13 0.20 -0.00 -0.27 -0.04 0.97 0.86 3ngbE1 VAL 181 HG23 0.27 0.01 -0.04 -0.04 0.95 1.15 3ngbE1 VAL 182 H -0.12 0.23 0.28 -0.55 8.24 8.09 3ngbE1 VAL 182 HA -0.14 0.25 0.73 -0.75 4.13 4.21 3ngbE1 VAL 182 HB -0.59 0.05 -0.13 -0.04 2.12 1.40 3ngbE1 VAL 182 HG13 -0.60 0.00 -0.03 -0.04 0.97 0.29 3ngbE1 VAL 182 HG23 -0.22 0.05 -0.20 -0.04 0.95 0.54 3ngbE1 THR 183 H -0.06 0.37 0.18 -0.55 8.28 8.22 3ngbE1 THR 183 HA -0.05 0.09 0.90 -0.75 4.39 4.58 3ngbE1 THR 183 HB -0.01 -0.02 -0.03 -0.04 4.32 4.21 3ngbE1 THR 183 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.10 3ngbE1 VAL 184 H -0.05 0.24 0.03 -0.55 8.24 7.91 3ngbE1 VAL 184 HA -0.01 0.24 0.91 -0.75 4.13 4.52 3ngbE1 VAL 184 HB 0.08 0.05 0.00 -0.04 2.12 2.21 3ngbE1 VAL 184 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.72 3ngbE1 VAL 184 HG23 0.08 0.01 -0.13 -0.04 0.95 0.87 3ngbE1 PRO 185 HA 0.01 0.15 0.45 -0.51 4.44 4.53 3ngbE1 PRO 185 HB2 0.02 -0.05 0.12 -0.04 2.28 2.33 3ngbE1 PRO 185 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 3ngbE1 PRO 185 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 3ngbE1 PRO 185 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 3ngbE1 PRO 185 HD2 0.02 0.11 0.18 -0.04 3.68 3.96 3ngbE1 PRO 185 HD3 0.00 0.20 0.20 -0.04 3.65 4.02 3ngbE1 SER 186 H 0.00 0.29 0.23 -0.55 8.46 8.44 3ngbE1 SER 186 HA 0.00 0.15 0.36 -0.75 4.49 4.25 3ngbE1 SER 186 HB2 -0.00 0.02 0.01 -0.04 3.95 3.94 3ngbE1 SER 186 HB3 -0.01 -0.05 -0.07 -0.04 3.93 3.76 3ngbE1 SER 187 H 0.01 0.05 -0.53 -0.55 8.46 7.44 3ngbE1 SER 187 HA 0.01 0.11 0.45 -0.75 4.49 4.31 3ngbE1 SER 187 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 3ngbE1 SER 187 HB3 0.01 -0.02 0.04 -0.04 3.93 3.92 3ngbE1 SER 188 H 0.04 0.48 -0.48 -0.55 8.46 7.95 3ngbE1 SER 188 HA 0.04 0.13 0.83 -0.75 4.49 4.75 3ngbE1 SER 188 HB2 0.03 -0.08 0.12 -0.04 3.95 3.99 3ngbE1 SER 188 HB3 0.02 0.03 -0.10 -0.04 3.93 3.84 3ngbE1 LEU 189 H 0.06 0.26 -0.13 -0.55 8.37 8.01 3ngbE1 LEU 189 HA 0.24 0.21 0.80 -0.75 4.35 4.84 3ngbE1 LEU 189 HB2 0.03 0.03 0.03 -0.04 1.64 1.70 3ngbE1 LEU 189 HB3 0.01 0.04 0.09 -0.04 1.64 1.74 3ngbE1 LEU 189 HG 0.02 -0.05 -0.04 -0.04 1.64 1.53 3ngbE1 LEU 189 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 3ngbE1 LEU 189 HD23 -0.07 0.03 -0.09 -0.04 0.89 0.72 3ngbE1 GLY 190 H 0.06 0.03 -0.02 -0.55 8.43 7.95 3ngbE1 GLY 190 HA2 0.07 0.27 0.79 -0.51 4.01 4.63 3ngbE1 GLY 190 HA3 0.05 0.02 0.29 -0.51 4.01 3.86 3ngbE1 THR 191 H 0.06 -0.11 -0.30 -0.55 8.28 7.38 3ngbE1 THR 191 HA 0.02 0.24 0.92 -0.75 4.39 4.82 3ngbE1 THR 191 HB 0.01 0.01 0.01 -0.04 4.32 4.30 3ngbE1 THR 191 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.05 3ngbE1 GLN 192 H 0.03 -0.03 -0.13 -0.55 8.47 7.79 3ngbE1 GLN 192 HA -0.10 0.11 0.51 -0.75 4.36 4.12 3ngbE1 GLN 192 HB2 -0.21 0.12 0.02 -0.04 2.15 2.03 3ngbE1 GLN 192 HB3 -0.34 -0.06 0.13 -0.04 2.02 1.70 3ngbE1 GLN 192 HG2 0.00 -0.11 0.06 -0.04 2.40 2.32 3ngbE1 GLN 192 HG3 -0.01 0.04 0.07 -0.04 2.39 2.45 3ngbE1 GLN 192 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.88 3ngbE1 GLN 192 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 3ngbE1 THR 193 H -0.34 0.17 0.13 -0.55 8.28 7.69 3ngbE1 THR 193 HA -0.11 0.23 0.89 -0.75 4.39 4.65 3ngbE1 THR 193 HB -0.03 -0.03 -0.06 -0.04 4.32 4.15 3ngbE1 THR 193 HG23 -0.04 0.02 -0.18 -0.04 1.22 0.98 3ngbE1 TYR 194 H 0.13 0.24 -0.01 -0.55 8.29 8.11 3ngbE1 TYR 194 HA 0.24 0.13 0.88 -0.75 4.56 5.06 3ngbE1 TYR 194 HB2 0.16 0.04 0.13 -0.04 3.06 3.34 3ngbE1 TYR 194 HB3 0.30 -0.01 0.01 -0.04 2.98 3.23 3ngbE1 TYR 194 HD2 -0.01 0.01 -0.12 -0.04 7.15 6.99 3ngbE1 TYR 194 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.71 3ngbE1 ILE 195 H 0.25 0.18 -0.00 -0.55 8.25 8.13 3ngbE1 ILE 195 HA 0.07 0.36 0.98 -0.75 4.18 4.83 3ngbE1 ILE 195 HB 0.04 -0.06 0.06 -0.04 1.89 1.89 3ngbE1 ILE 195 HG12 0.06 0.18 -0.04 -0.04 1.49 1.65 3ngbE1 ILE 195 HG13 0.08 -0.13 -0.47 -0.04 1.21 0.65 3ngbE1 ILE 195 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 3ngbE1 ILE 195 HD13 0.02 0.00 -0.10 -0.04 0.88 0.76 3ngbE1 CYS 196 H -0.35 0.29 0.17 -0.55 8.50 8.06 3ngbE1 CYS 196 HA -0.59 0.06 1.00 -0.75 4.58 4.30 3ngbE1 CYS 196 HB2 -1.16 0.07 -0.02 -0.04 2.97 1.81 3ngbE1 CYS 196 HB3 -3.19 0.00 0.03 -0.04 2.97 -0.23 3ngbE1 ASN 197 H -0.25 0.34 0.22 -0.55 8.53 8.28 3ngbE1 ASN 197 HA -0.14 0.15 0.60 -0.75 4.76 4.61 3ngbE1 ASN 197 HB2 -0.10 -0.08 0.18 -0.04 2.88 2.84 3ngbE1 ASN 197 HB3 -0.08 0.04 0.08 -0.04 2.79 2.79 3ngbE1 ASN 197 HD21 -0.03 0.05 -0.08 -0.04 7.03 6.93 3ngbE1 ASN 197 HD22 -0.04 0.02 -0.03 -0.04 7.74 7.64 3ngbE1 VAL 198 H -0.21 0.46 -0.14 -0.55 8.24 7.80 3ngbE1 VAL 198 HA -0.16 -0.01 0.42 -0.75 4.13 3.64 3ngbE1 VAL 198 HB -0.14 0.21 0.20 -0.04 2.12 2.34 3ngbE1 VAL 198 HG13 -0.14 -0.00 -0.20 -0.04 0.97 0.59 3ngbE1 VAL 198 HG23 -0.22 -0.01 -0.04 -0.04 0.95 0.64 3ngbE1 ASN 199 H -0.09 0.39 0.29 -0.55 8.53 8.57 3ngbE1 ASN 199 HA -0.04 0.09 0.72 -0.75 4.76 4.78 3ngbE1 ASN 199 HB2 -0.05 0.01 -0.03 -0.04 2.88 2.76 3ngbE1 ASN 199 HB3 -0.06 0.10 0.15 -0.04 2.79 2.94 3ngbE1 ASN 199 HD21 -0.01 -0.01 -0.24 -0.04 7.03 6.73 3ngbE1 ASN 199 HD22 -0.02 -0.00 -0.14 -0.04 7.74 7.54 3ngbE1 HIS 200 H 0.05 0.22 -0.11 -0.55 8.41 8.02 3ngbE1 HIS 200 HA -0.08 0.21 0.82 -0.75 4.63 4.83 3ngbE1 HIS 200 HB2 -0.09 0.10 0.01 -0.04 3.26 3.25 3ngbE1 HIS 200 HB3 -0.03 -0.11 0.18 -0.04 3.20 3.20 3ngbE1 HIS 200 HD2 -0.10 -0.04 -0.08 -0.04 6.97 6.70 3ngbE1 HIS 200 HE1 0.08 0.07 -0.09 -0.04 7.75 7.77 3ngbE1 LYS 201 H -0.13 0.28 -0.14 -0.55 8.42 7.87 3ngbE1 LYS 201 HA -0.05 -0.04 0.32 -0.75 4.32 3.79 3ngbE1 LYS 201 HB2 -0.11 0.03 0.06 -0.04 1.87 1.81 3ngbE1 LYS 201 HB3 -0.08 0.06 -0.08 -0.04 1.79 1.65 3ngbE1 LYS 201 HG2 -0.05 -0.03 -0.04 -0.04 1.46 1.30 3ngbE1 LYS 201 HG3 -0.05 0.02 -0.01 -0.04 1.46 1.38 3ngbE1 LYS 201 HD2 -0.04 0.04 0.00 -0.04 1.69 1.66 3ngbE1 LYS 201 HD3 -0.03 -0.06 0.04 -0.04 1.68 1.59 3ngbE1 LYS 201 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.92 3ngbE1 LYS 201 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 3ngbE1 PRO 202 HA -0.09 0.05 0.36 -0.51 4.44 4.24 3ngbE1 PRO 202 HB2 -0.29 0.08 -0.13 -0.04 2.28 1.90 3ngbE1 PRO 202 HB3 -0.11 0.04 0.07 -0.04 2.02 1.98 3ngbE1 PRO 202 HG2 -0.51 0.09 -0.23 -0.04 2.03 1.34 3ngbE1 PRO 202 HG3 -0.22 0.08 -0.20 -0.04 2.03 1.65 3ngbE1 PRO 202 HD2 -0.74 -0.08 -0.32 -0.04 3.68 2.50 3ngbE1 PRO 202 HD3 -0.26 0.03 -0.00 -0.04 3.65 3.37 3ngbE1 SER 203 H 0.04 0.26 -0.59 -0.55 8.46 7.62 3ngbE1 SER 203 HA 0.06 0.11 0.45 -0.75 4.49 4.35 3ngbE1 SER 203 HB2 0.10 -0.02 0.07 -0.04 3.95 4.05 3ngbE1 SER 203 HB3 0.16 0.09 -0.18 -0.04 3.93 3.96 3ngbE1 ASN 204 H 0.03 0.18 0.04 -0.55 8.53 8.24 3ngbE1 ASN 204 HA 0.02 -0.11 0.24 -0.75 4.76 4.16 3ngbE1 ASN 204 HB2 0.02 0.11 -0.17 -0.04 2.88 2.80 3ngbE1 ASN 204 HB3 0.01 -0.05 0.14 -0.04 2.79 2.85 3ngbE1 ASN 204 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 3ngbE1 ASN 204 HD22 0.00 0.01 -0.04 -0.04 7.74 7.68 3ngbE1 THR 205 H 0.09 0.13 -0.13 -0.55 8.28 7.82 3ngbE1 THR 205 HA 0.01 0.26 0.93 -0.75 4.39 4.83 3ngbE1 THR 205 HB 0.00 -0.08 0.17 -0.04 4.32 4.38 3ngbE1 THR 205 HG23 -0.05 0.00 -0.02 -0.04 1.22 1.11 3ngbE1 LYS 206 H -0.01 0.18 -0.13 -0.55 8.42 7.91 3ngbE1 LYS 206 HA -0.03 0.01 0.44 -0.75 4.32 3.98 3ngbE1 LYS 206 HB2 -0.02 0.04 0.09 -0.04 1.87 1.94 3ngbE1 LYS 206 HB3 -0.03 -0.02 -0.07 -0.04 1.79 1.63 3ngbE1 LYS 206 HG2 -0.02 -0.05 -0.07 -0.04 1.46 1.29 3ngbE1 LYS 206 HG3 -0.02 0.02 -0.04 -0.04 1.46 1.39 3ngbE1 LYS 206 HD2 -0.04 -0.00 -0.11 -0.04 1.69 1.50 3ngbE1 LYS 206 HD3 -0.04 -0.02 -0.11 -0.04 1.68 1.48 3ngbE1 LYS 206 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.81 3ngbE1 LYS 206 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88 3ngbE1 VAL 207 H -0.06 0.34 0.11 -0.55 8.24 8.08 3ngbE1 VAL 207 HA -0.06 0.12 0.82 -0.75 4.13 4.26 3ngbE1 VAL 207 HB -0.10 -0.01 0.17 -0.04 2.12 2.14 3ngbE1 VAL 207 HG13 -0.10 -0.02 -0.04 -0.04 0.97 0.76 3ngbE1 VAL 207 HG23 -0.07 0.08 -0.26 -0.04 0.95 0.67 3ngbE1 ASP 208 H -0.06 0.11 0.02 -0.55 8.40 7.93 3ngbE1 ASP 208 HA -0.10 0.17 0.68 -0.75 4.63 4.63 3ngbE1 ASP 208 HB2 -0.04 0.02 0.01 -0.04 2.71 2.66 3ngbE1 ASP 208 HB3 -0.05 -0.01 -0.01 -0.04 2.70 2.58 3ngbE1 LYS 209 H -0.08 0.19 0.21 -0.55 8.42 8.18 3ngbE1 LYS 209 HA -0.03 0.16 0.77 -0.75 4.32 4.47 3ngbE1 LYS 209 HB2 -0.07 0.14 -0.27 -0.04 1.87 1.63 3ngbE1 LYS 209 HB3 -0.08 -0.08 -0.02 -0.04 1.79 1.56 3ngbE1 LYS 209 HG2 -0.01 -0.04 -0.31 -0.04 1.46 1.06 3ngbE1 LYS 209 HG3 0.02 -0.07 -0.53 -0.04 1.46 0.84 3ngbE1 LYS 209 HD2 0.02 0.04 -0.13 -0.04 1.69 1.59 3ngbE1 LYS 209 HD3 0.00 -0.18 0.08 -0.04 1.68 1.53 3ngbE1 LYS 209 HE2 -0.06 0.05 -0.02 -0.04 2.99 2.92 3ngbE1 LYS 209 HE3 -0.07 0.10 -0.23 -0.04 2.99 2.76 3ngbE1 LYS 210 H 0.02 0.23 0.09 -0.55 8.42 8.20 3ngbE1 LYS 210 HA 0.08 0.24 0.98 -0.75 4.32 4.86 3ngbE1 LYS 210 HB2 0.03 0.00 0.20 -0.04 1.87 2.06 3ngbE1 LYS 210 HB3 0.06 0.03 0.06 -0.04 1.79 1.90 3ngbE1 LYS 210 HG2 0.06 0.05 -0.02 -0.04 1.46 1.50 3ngbE1 LYS 210 HG3 0.03 -0.07 -0.15 -0.04 1.46 1.23 3ngbE1 LYS 210 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 3ngbE1 LYS 210 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 3ngbE1 LYS 210 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 3ngbE1 LYS 210 HE3 0.02 0.01 -0.03 -0.04 2.99 2.94 3ngbE1 ALA 211 H 0.13 0.29 0.01 -0.55 8.40 8.28 3ngbE1 ALA 211 HA 0.07 0.11 0.64 -0.75 4.34 4.42 3ngbE1 ALA 211 HB3 0.13 0.00 0.10 -0.04 1.41 1.61 3ngbE1 GLU 212 H 0.06 0.35 -0.02 -0.55 8.60 8.44 3ngbE1 GLU 212 HA 0.04 0.19 0.83 -0.75 4.29 4.60 3ngbE1 GLU 212 HB2 0.05 -0.02 0.07 -0.04 2.09 2.15 3ngbE1 GLU 212 HB3 0.05 0.08 0.00 -0.04 1.99 2.08 3ngbE1 GLU 212 HG2 0.10 0.07 -0.07 -0.04 2.34 2.40 3ngbE1 GLU 212 HG3 0.08 -0.13 -0.22 -0.04 2.34 2.04 3ngbE1 PRO 213 HA 0.01 -0.00 0.37 -0.51 4.44 4.30 3ngbE1 PRO 213 HB2 0.01 0.08 -0.06 -0.04 2.28 2.27 3ngbE1 PRO 213 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 3ngbE1 PRO 213 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 3ngbE1 PRO 213 HG3 -0.03 0.06 0.11 -0.04 2.03 2.13 3ngbE1 PRO 213 HD2 0.02 0.10 0.15 -0.04 3.68 3.91 3ngbE1 PRO 213 HD3 -0.01 0.24 0.28 -0.04 3.65 4.12 3ngbE1 LYS 214 H 0.01 0.11 0.15 -0.55 8.42 8.14 3ngbE1 LYS 214 HA 0.02 0.05 0.46 -0.75 4.32 4.09 3ngbE1 LYS 214 HB2 0.01 0.03 0.17 -0.04 1.87 2.03 3ngbE1 LYS 214 HB3 0.01 -0.07 0.05 -0.04 1.79 1.74 3ngbE1 LYS 214 HG2 0.01 0.01 0.13 -0.04 1.46 1.57 3ngbE1 LYS 214 HG3 0.01 0.02 0.07 -0.04 1.46 1.51 3ngbE1 LYS 214 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 3ngbE1 LYS 214 HD3 0.02 0.05 0.03 -0.04 1.68 1.73 3ngbE1 LYS 214 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 3ngbE1 LYS 214 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 3ngbE1 SER 215 H 0.02 0.13 0.14 -0.55 8.46 8.20 3ngbE1 SER 215 HA 0.02 0.19 0.58 -0.75 4.49 4.52 3ngbE1 SER 215 HB2 0.02 -0.05 0.14 -0.04 3.95 4.01 3ngbE1 SER 215 HB3 0.02 -0.01 0.20 -0.04 3.93 4.09 3ngbE1 CYS 216 H 0.01 0.11 -0.85 -0.55 8.50 7.22 3ngbE1 CYS 216 HA 0.01 0.08 0.15 -0.75 4.58 4.06 3ngbE1 CYS 216 HB2 0.01 0.06 0.00 -0.04 2.97 3.00 3ngbE1 CYS 216 HB3 0.01 0.01 0.03 -0.04 2.97 2.98