============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 10 1.000 33.167 28.251 91.988 -99.200 -91.000 TRP 35 1.040 42.583 24.095 107.812 -99.200 -91.000 TRP6 35 1.020 41.786 23.537 105.692 -99.200 -91.000 TYR 36 0.840 49.612 28.881 106.274 -99.200 -91.000 TYR 49 0.840 48.320 26.932 116.559 -99.200 -91.000 TRP 50 1.040 49.609 21.210 117.015 -99.200 -91.000 TRP6 50 1.020 50.055 18.953 116.658 -99.200 -91.000 HIS 55 0.900 48.644 32.913 115.076 -99.200 -91.000 PHE 62 1.000 37.336 32.394 109.234 -99.200 -91.000 TYR 71 0.840 43.653 16.317 109.416 -99.200 -91.000 TYR 86 0.840 39.134 30.357 103.062 -99.200 -91.000 TYR 87 0.840 46.776 28.587 99.039 -99.200 -91.000 HIS 91 0.900 51.466 21.770 112.503 -99.200 -91.000 TYR 92 0.840 53.874 13.156 111.876 -99.200 -91.000 TRP 96 1.040 57.746 22.746 107.032 -99.200 -91.000 TRP6 96 1.020 57.706 21.095 108.676 -99.200 -91.000 PHE 98 1.000 52.511 25.935 102.002 -99.200 -91.000 PHE 118 1.000 33.841 54.457 77.628 -99.200 -91.000 PHE 135 1.000 35.625 50.550 80.888 -99.200 -91.000 PHE 139 1.000 29.914 40.393 84.791 -99.200 -91.000 TYR 140 0.840 26.515 36.154 91.413 -99.200 -91.000 TRP 148 1.040 34.163 43.750 70.927 -99.200 -91.000 TRP6 148 1.020 33.896 46.064 71.087 -99.200 -91.000 TRP 163 1.040 35.679 37.941 83.518 -99.200 -91.000 TRP6 163 1.020 36.540 37.056 81.513 -99.200 -91.000 TYR 173 0.840 32.332 37.210 89.648 -99.200 -91.000 TYR 186 0.840 37.005 54.041 64.642 -99.200 -91.000 HIS 189 0.900 34.217 47.802 58.414 -99.200 -91.000 TYR 192 0.840 33.752 50.339 64.606 -99.200 -91.000 HIS 198 0.900 24.954 38.127 83.451 -99.200 -91.000 PHE 209 1.000 31.827 53.879 68.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ncaL1 ASP 1 HA -0.02 -0.04 0.10 -0.75 4.63 3.92 1ncaL1 ASP 1 HB2 -0.02 0.12 -0.04 -0.04 2.71 2.73 1ncaL1 ASP 1 HB3 -0.05 0.05 0.12 -0.04 2.70 2.79 1ncaL1 ILE 2 H -0.00 0.17 0.08 -0.55 8.25 7.95 1ncaL1 ILE 2 HA 0.02 0.04 0.63 -0.75 4.18 4.12 1ncaL1 ILE 2 HB 0.03 0.02 0.13 -0.04 1.89 2.02 1ncaL1 ILE 2 HG12 0.06 -0.03 -0.05 -0.04 1.49 1.43 1ncaL1 ILE 2 HG13 0.04 0.03 -0.09 -0.04 1.21 1.14 1ncaL1 ILE 2 HG23 0.01 -0.02 -0.01 -0.04 0.93 0.87 1ncaL1 ILE 2 HD13 0.07 0.00 -0.01 -0.04 0.88 0.90 1ncaL1 VAL 3 H 0.02 0.12 0.21 -0.55 8.24 8.03 1ncaL1 VAL 3 HA 0.03 0.11 0.68 -0.75 4.13 4.19 1ncaL1 VAL 3 HB 0.02 -0.06 0.18 -0.04 2.12 2.22 1ncaL1 VAL 3 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.84 1ncaL1 VAL 3 HG23 0.01 0.07 -0.15 -0.04 0.95 0.84 1ncaL1 MET 4 H 0.04 0.24 0.01 -0.55 8.47 8.21 1ncaL1 MET 4 HA 0.02 0.22 0.75 -0.75 4.52 4.75 1ncaL1 MET 4 HB2 0.04 0.09 -0.41 -0.04 2.15 1.83 1ncaL1 MET 4 HB3 -0.01 -0.06 -0.21 -0.04 2.03 1.71 1ncaL1 MET 4 HG2 -0.00 0.06 -0.25 -0.04 2.63 2.40 1ncaL1 MET 4 HG3 -0.06 -0.02 -0.17 -0.04 2.56 2.27 1ncaL1 MET 4 HE3 -0.10 -0.00 -0.30 -0.04 2.10 1.66 1ncaL1 THR 5 H 0.05 0.61 0.37 -0.55 8.28 8.77 1ncaL1 THR 5 HA 0.06 0.12 0.88 -0.75 4.39 4.69 1ncaL1 THR 5 HB 0.05 -0.02 -0.01 -0.04 4.32 4.29 1ncaL1 THR 5 HG23 0.04 0.01 -0.06 -0.04 1.22 1.17 1ncaL1 GLN 6 H 0.07 0.19 0.25 -0.55 8.47 8.44 1ncaL1 GLN 6 HA 0.11 0.25 1.07 -0.75 4.36 5.04 1ncaL1 GLN 6 HB2 0.10 -0.19 0.19 -0.04 2.15 2.21 1ncaL1 GLN 6 HB3 0.12 0.25 0.05 -0.04 2.02 2.39 1ncaL1 GLN 6 HG2 0.20 0.28 0.11 -0.04 2.40 2.94 1ncaL1 GLN 6 HG3 0.10 -0.15 -0.12 -0.04 2.39 2.18 1ncaL1 GLN 6 HE21 0.25 0.37 -0.07 -0.04 6.97 7.48 1ncaL1 GLN 6 HE22 0.29 0.08 -0.18 -0.04 7.69 7.84 1ncaL1 SER 7 H 0.09 0.35 0.11 -0.55 8.46 8.46 1ncaL1 SER 7 HA 0.07 -0.01 0.08 -0.75 4.49 3.87 1ncaL1 SER 7 HB2 0.05 -0.05 0.07 -0.04 3.95 3.97 1ncaL1 SER 7 HB3 0.05 0.13 0.15 -0.04 3.93 4.22 1ncaL1 PRO 8 HA 0.07 0.05 0.38 -0.51 4.44 4.43 1ncaL1 PRO 8 HB2 0.05 0.09 0.06 -0.04 2.28 2.43 1ncaL1 PRO 8 HB3 0.08 -0.01 0.24 -0.04 2.02 2.29 1ncaL1 PRO 8 HG2 0.03 0.05 0.16 -0.04 2.03 2.23 1ncaL1 PRO 8 HG3 0.05 0.01 0.11 -0.04 2.03 2.16 1ncaL1 PRO 8 HD2 0.04 0.06 0.31 -0.04 3.68 4.04 1ncaL1 PRO 8 HD3 0.04 0.18 0.46 -0.04 3.65 4.29 1ncaL1 LYS 9 H 0.10 0.06 0.21 -0.55 8.42 8.24 1ncaL1 LYS 9 HA 0.08 0.28 0.89 -0.75 4.32 4.81 1ncaL1 LYS 9 HB2 0.07 0.14 0.06 -0.04 1.87 2.10 1ncaL1 LYS 9 HB3 0.08 -0.07 0.12 -0.04 1.79 1.88 1ncaL1 LYS 9 HG2 0.10 -0.04 -0.20 -0.04 1.46 1.29 1ncaL1 LYS 9 HG3 0.08 0.00 0.01 -0.04 1.46 1.52 1ncaL1 LYS 9 HD2 0.05 0.06 0.03 -0.04 1.69 1.78 1ncaL1 LYS 9 HD3 0.05 -0.03 0.02 -0.04 1.68 1.67 1ncaL1 LYS 9 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1ncaL1 LYS 9 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 1ncaL1 PHE 10 H 0.19 0.15 0.22 -0.55 8.34 8.35 1ncaL1 PHE 10 HA 0.04 0.21 0.81 -0.75 4.62 4.93 1ncaL1 PHE 10 HB2 0.02 0.06 0.03 -0.04 3.15 3.21 1ncaL1 PHE 10 HB3 0.02 -0.08 0.11 -0.04 3.06 3.07 1ncaL1 PHE 10 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.21 1ncaL1 PHE 10 HE2 0.05 -0.02 -0.08 -0.04 7.38 7.29 1ncaL1 PHE 10 HZ 0.06 -0.04 -0.10 -0.04 7.32 7.20 1ncaL1 MET 11 H -0.46 0.72 0.33 -0.55 8.47 8.51 1ncaL1 MET 11 HA -0.36 0.09 0.66 -0.75 4.52 4.15 1ncaL1 MET 11 HB2 -0.11 0.03 -0.15 -0.04 2.15 1.87 1ncaL1 MET 11 HB3 -0.15 0.00 -0.06 -0.04 2.03 1.79 1ncaL1 MET 11 HG2 -0.10 -0.02 0.25 -0.04 2.63 2.73 1ncaL1 MET 11 HG3 -0.05 0.06 -0.08 -0.04 2.56 2.45 1ncaL1 MET 11 HE3 -0.01 -0.03 -0.08 -0.04 2.10 1.95 1ncaL1 SER 12 H -0.19 0.32 0.24 -0.55 8.46 8.29 1ncaL1 SER 12 HA -0.15 0.54 1.03 -0.75 4.49 5.15 1ncaL1 SER 12 HB2 0.01 -0.02 -0.07 -0.04 3.95 3.82 1ncaL1 SER 12 HB3 -0.14 -0.01 -0.19 -0.04 3.93 3.55 1ncaL1 THR 13 H -0.05 0.49 0.38 -0.55 8.28 8.55 1ncaL1 THR 13 HA -0.04 0.08 0.58 -0.75 4.39 4.26 1ncaL1 THR 13 HB -0.08 -0.03 -0.19 -0.04 4.32 3.99 1ncaL1 THR 13 HG23 -0.07 0.02 -0.31 -0.04 1.22 0.82 1ncaL1 SER 14 H -0.04 0.12 0.13 -0.55 8.46 8.12 1ncaL1 SER 14 HA -0.05 0.11 0.69 -0.75 4.49 4.49 1ncaL1 SER 14 HB2 -0.04 0.06 0.02 -0.04 3.95 3.96 1ncaL1 SER 14 HB3 -0.04 0.11 0.16 -0.04 3.93 4.11 1ncaL1 VAL 15 H -0.05 0.14 0.05 -0.55 8.24 7.83 1ncaL1 VAL 15 HA -0.05 0.15 0.38 -0.75 4.13 3.86 1ncaL1 VAL 15 HB -0.04 -0.04 0.09 -0.04 2.12 2.09 1ncaL1 VAL 15 HG13 -0.04 0.04 -0.15 -0.04 0.97 0.79 1ncaL1 VAL 15 HG23 -0.05 -0.00 -0.16 -0.04 0.95 0.70 1ncaL1 GLY 16 H -0.05 0.50 0.11 -0.55 8.43 8.44 1ncaL1 GLY 16 HA2 -0.05 -0.03 0.39 -0.51 4.01 3.81 1ncaL1 GLY 16 HA3 -0.04 0.19 0.83 -0.51 4.01 4.48 1ncaL1 ASP 17 H -0.05 0.36 -0.34 -0.55 8.40 7.81 1ncaL1 ASP 17 HA -0.06 0.16 0.61 -0.75 4.63 4.59 1ncaL1 ASP 17 HB2 -0.06 0.13 0.11 -0.04 2.71 2.86 1ncaL1 ASP 17 HB3 -0.05 -0.05 0.21 -0.04 2.70 2.77 1ncaL1 ARG 18 H -0.07 0.10 0.22 -0.55 8.46 8.17 1ncaL1 ARG 18 HA -0.12 0.46 1.00 -0.75 4.34 4.92 1ncaL1 ARG 18 HB2 -0.07 -0.07 0.09 -0.04 1.90 1.81 1ncaL1 ARG 18 HB3 -0.09 0.06 -0.02 -0.04 1.80 1.71 1ncaL1 ARG 18 HG2 -0.10 0.10 0.01 -0.04 1.67 1.64 1ncaL1 ARG 18 HG3 -0.07 -0.10 0.05 -0.04 1.67 1.51 1ncaL1 ARG 18 HD2 -0.05 -0.04 0.00 -0.04 3.22 3.09 1ncaL1 ARG 18 HD3 -0.07 0.02 -0.05 -0.04 3.22 3.09 1ncaL1 VAL 19 H -0.14 0.57 0.37 -0.55 8.24 8.49 1ncaL1 VAL 19 HA -0.09 0.09 0.56 -0.75 4.13 3.93 1ncaL1 VAL 19 HB -0.11 0.03 -0.22 -0.04 2.12 1.78 1ncaL1 VAL 19 HG13 -0.18 0.01 -0.17 -0.04 0.97 0.59 1ncaL1 VAL 19 HG23 -0.11 0.01 -0.12 -0.04 0.95 0.69 1ncaL1 THR 20 H -0.10 0.28 0.07 -0.55 8.28 7.99 1ncaL1 THR 20 HA -0.17 0.38 0.87 -0.75 4.39 4.72 1ncaL1 THR 20 HB -0.10 0.05 -0.21 -0.04 4.32 4.02 1ncaL1 THR 20 HG23 -0.06 -0.02 -0.07 -0.04 1.22 1.03 1ncaL1 ILE 21 H -0.23 0.72 0.29 -0.55 8.25 8.48 1ncaL1 ILE 21 HA -0.02 0.10 0.69 -0.75 4.18 4.19 1ncaL1 ILE 21 HB -0.33 0.00 0.13 -0.04 1.89 1.65 1ncaL1 ILE 21 HG12 -0.06 0.02 -0.12 -0.04 1.49 1.29 1ncaL1 ILE 21 HG13 -0.07 0.02 -0.13 -0.04 1.21 0.99 1ncaL1 ILE 21 HG23 0.27 -0.00 -0.27 -0.04 0.93 0.89 1ncaL1 ILE 21 HD13 -0.37 -0.02 -0.23 -0.04 0.88 0.22 1ncaL1 THR 22 H 0.10 0.21 0.15 -0.55 8.28 8.19 1ncaL1 THR 22 HA 0.16 0.19 1.01 -0.75 4.39 5.00 1ncaL1 THR 22 HB 0.09 0.08 0.12 -0.04 4.32 4.57 1ncaL1 THR 22 HG23 0.08 0.00 -0.01 -0.04 1.22 1.25 1ncaL1 CYS 23 H 0.31 0.72 0.33 -0.55 8.50 9.32 1ncaL1 CYS 23 HA 0.16 0.24 0.85 -0.75 4.58 5.07 1ncaL1 CYS 23 HB2 0.11 -0.00 -0.09 -0.04 2.97 2.95 1ncaL1 CYS 23 HB3 0.27 -0.03 -0.11 -0.04 2.97 3.06 1ncaL1 LYS 24 H 0.09 0.44 0.35 -0.55 8.42 8.75 1ncaL1 LYS 24 HA 0.13 0.29 1.05 -0.75 4.32 5.04 1ncaL1 LYS 24 HB2 0.06 0.01 0.08 -0.04 1.87 1.98 1ncaL1 LYS 24 HB3 0.07 0.01 -0.00 -0.04 1.79 1.83 1ncaL1 LYS 24 HG2 0.04 -0.06 -0.04 -0.04 1.46 1.37 1ncaL1 LYS 24 HG3 0.05 -0.06 -0.16 -0.04 1.46 1.25 1ncaL1 LYS 24 HD2 0.04 0.25 0.11 -0.04 1.69 2.04 1ncaL1 LYS 24 HD3 0.02 -0.11 -0.00 -0.04 1.68 1.54 1ncaL1 LYS 24 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 1ncaL1 LYS 24 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.86 1ncaL1 ALA 25 H 0.11 0.57 0.38 -0.55 8.40 8.91 1ncaL1 ALA 25 HA 0.04 0.27 1.11 -0.75 4.34 5.01 1ncaL1 ALA 25 HB3 0.06 -0.04 0.09 -0.04 1.41 1.48 1ncaL1 SER 26 H 0.03 0.31 0.31 -0.55 8.46 8.56 1ncaL1 SER 26 HA 0.02 0.15 0.81 -0.75 4.49 4.72 1ncaL1 SER 26 HB2 0.01 0.02 0.17 -0.04 3.95 4.11 1ncaL1 SER 26 HB3 0.02 0.05 0.21 -0.04 3.93 4.17 1ncaL1 GLN 27 H 0.01 0.25 -0.10 -0.55 8.47 8.09 1ncaL1 GLN 27 HA 0.00 0.13 0.57 -0.75 4.36 4.30 1ncaL1 GLN 27 HB2 -0.01 -0.04 0.07 -0.04 2.15 2.13 1ncaL1 GLN 27 HB3 0.01 0.12 -0.20 -0.04 2.02 1.91 1ncaL1 GLN 27 HG2 0.01 -0.15 -0.15 -0.04 2.40 2.07 1ncaL1 GLN 27 HG3 -0.03 0.10 -0.52 -0.04 2.39 1.90 1ncaL1 GLN 27 HE21 0.03 0.04 -0.17 -0.04 6.97 6.83 1ncaL1 GLN 27 HE22 0.02 0.02 -0.20 -0.04 7.69 7.49 1ncaL1 ASP 28 H -0.03 0.16 0.08 -0.55 8.40 8.07 1ncaL1 ASP 28 HA -0.02 -0.02 0.28 -0.75 4.63 4.11 1ncaL1 ASP 28 HB2 -0.03 0.03 0.15 -0.04 2.71 2.81 1ncaL1 ASP 28 HB3 -0.09 0.07 0.17 -0.04 2.70 2.81 1ncaL1 VAL 29 H 0.01 0.33 0.24 -0.55 8.24 8.27 1ncaL1 VAL 29 HA -0.37 0.18 0.66 -0.75 4.13 3.84 1ncaL1 VAL 29 HB 0.03 0.14 0.13 -0.04 2.12 2.39 1ncaL1 VAL 29 HG13 -0.18 -0.02 -0.17 -0.04 0.97 0.56 1ncaL1 VAL 29 HG23 -0.04 -0.01 -0.00 -0.04 0.95 0.86 1ncaL1 SER 30 H -0.02 0.04 0.02 -0.55 8.46 7.96 1ncaL1 SER 30 HA 0.06 -0.02 0.29 -0.75 4.49 4.07 1ncaL1 SER 30 HB2 -0.44 0.03 -0.48 -0.04 3.95 3.03 1ncaL1 SER 30 HB3 0.08 0.12 -0.06 -0.04 3.93 4.02 1ncaL1 THR 31 H 0.17 0.01 -0.27 -0.55 8.28 7.64 1ncaL1 THR 31 HA 0.21 0.02 0.02 -0.75 4.39 3.89 1ncaL1 THR 31 HB 0.44 0.21 -0.00 -0.04 4.32 4.93 1ncaL1 THR 31 HG23 0.40 0.01 0.01 -0.04 1.22 1.59 1ncaL1 ALA 32 H -0.18 0.47 -0.39 -0.55 8.40 7.76 1ncaL1 ALA 32 HA -1.33 0.10 0.62 -0.75 4.34 2.97 1ncaL1 ALA 32 HB3 -0.76 0.05 -0.07 -0.04 1.41 0.59 1ncaL1 VAL 33 H -0.22 0.31 -0.23 -0.55 8.24 7.55 1ncaL1 VAL 33 HA -0.29 0.32 0.88 -0.75 4.13 4.28 1ncaL1 VAL 33 HB -0.48 -0.03 -0.11 -0.04 2.12 1.46 1ncaL1 VAL 33 HG13 -0.50 -0.00 -0.21 -0.04 0.97 0.22 1ncaL1 VAL 33 HG23 -0.87 -0.02 -0.34 -0.04 0.95 -0.31 1ncaL1 VAL 34 H -0.28 0.71 0.32 -0.55 8.24 8.43 1ncaL1 VAL 34 HA -0.17 0.20 0.94 -0.75 4.13 4.35 1ncaL1 VAL 34 HB -0.30 -0.04 -0.08 -0.04 2.12 1.66 1ncaL1 VAL 34 HG13 -0.59 0.01 -0.08 -0.04 0.97 0.26 1ncaL1 VAL 34 HG23 -0.50 -0.01 -0.12 -0.04 0.95 0.28 1ncaL1 TRP 35 H 0.02 0.53 0.27 -0.55 7.97 8.25 1ncaL1 TRP 35 HA 0.06 0.28 1.08 -0.75 4.62 5.28 1ncaL1 TRP 35 HB2 -0.01 -0.08 0.09 -0.04 3.23 3.19 1ncaL1 TRP 35 HB3 0.09 0.08 -0.05 -0.04 3.23 3.32 1ncaL1 TRP 35 HD1 -0.00 0.02 -0.33 -0.04 7.22 6.86 1ncaL1 TRP 35 HE1 0.07 0.05 -0.19 -0.04 10.20 10.09 1ncaL1 TRP 35 HE3 0.18 0.13 -0.28 -0.04 7.59 7.58 1ncaL1 TRP 35 HZ2 0.12 -0.05 -0.34 -0.04 7.44 7.13 1ncaL1 TRP 35 HZ3 0.11 0.03 -0.34 -0.04 7.13 6.90 1ncaL1 TRP 35 HH2 0.08 0.03 -0.43 -0.04 7.19 6.83 1ncaL1 TYR 36 H 0.50 0.50 0.27 -0.55 8.29 9.01 1ncaL1 TYR 36 HA 0.12 0.21 1.17 -0.75 4.56 5.31 1ncaL1 TYR 36 HB2 0.24 -0.06 -0.02 -0.04 3.06 3.18 1ncaL1 TYR 36 HB3 0.10 0.03 0.06 -0.04 2.98 3.13 1ncaL1 TYR 36 HD2 0.10 0.04 -0.31 -0.04 7.15 6.94 1ncaL1 TYR 36 HE2 -0.09 0.00 -0.19 -0.04 6.85 6.53 1ncaL1 GLN 37 H 0.18 0.54 0.37 -0.55 8.47 9.01 1ncaL1 GLN 37 HA -0.16 0.21 0.85 -0.75 4.36 4.51 1ncaL1 GLN 37 HB2 0.07 0.01 -0.09 -0.04 2.15 2.10 1ncaL1 GLN 37 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 1ncaL1 GLN 37 HG2 -0.14 -0.02 -0.37 -0.04 2.40 1.83 1ncaL1 GLN 37 HG3 -0.38 0.05 -0.13 -0.04 2.39 1.89 1ncaL1 GLN 37 HE21 0.14 -0.00 -0.06 -0.04 6.97 7.00 1ncaL1 GLN 37 HE22 0.25 0.03 -0.11 -0.04 7.69 7.82 1ncaL1 GLN 38 H -0.12 0.80 0.21 -0.55 8.47 8.81 1ncaL1 GLN 38 HA 0.03 0.20 0.79 -0.75 4.36 4.62 1ncaL1 GLN 38 HB2 0.17 -0.06 -0.08 -0.04 2.15 2.14 1ncaL1 GLN 38 HB3 0.16 -0.07 0.11 -0.04 2.02 2.18 1ncaL1 GLN 38 HG2 0.03 0.06 -0.32 -0.04 2.40 2.13 1ncaL1 GLN 38 HG3 0.02 0.06 -0.40 -0.04 2.39 2.03 1ncaL1 GLN 38 HE21 -0.03 -0.10 0.02 -0.04 6.97 6.82 1ncaL1 GLN 38 HE22 -0.02 0.27 0.16 -0.04 7.69 8.07 1ncaL1 LYS 39 H -0.01 0.22 -0.06 -0.55 8.42 8.02 1ncaL1 LYS 39 HA -0.04 0.17 0.58 -0.75 4.32 4.28 1ncaL1 LYS 39 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 1ncaL1 LYS 39 HB3 -0.00 0.02 -0.09 -0.04 1.79 1.67 1ncaL1 LYS 39 HG2 0.01 -0.04 0.01 -0.04 1.46 1.39 1ncaL1 LYS 39 HG3 -0.00 0.20 0.09 -0.04 1.46 1.71 1ncaL1 LYS 39 HD2 0.01 0.05 -0.07 -0.04 1.69 1.64 1ncaL1 LYS 39 HD3 0.00 -0.08 -0.04 -0.04 1.68 1.52 1ncaL1 LYS 39 HE2 0.02 -0.10 0.01 -0.04 2.99 2.88 1ncaL1 LYS 39 HE3 0.03 0.03 0.06 -0.04 2.99 3.07 1ncaL1 PRO 40 HA 0.01 -0.08 0.46 -0.51 4.44 4.32 1ncaL1 PRO 40 HB2 0.02 -0.00 0.07 -0.04 2.28 2.32 1ncaL1 PRO 40 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 1ncaL1 PRO 40 HG2 0.01 0.01 0.10 -0.04 2.03 2.10 1ncaL1 PRO 40 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 1ncaL1 PRO 40 HD2 -0.00 0.18 0.21 -0.04 3.68 4.02 1ncaL1 PRO 40 HD3 -0.01 0.10 0.19 -0.04 3.65 3.88 1ncaL1 GLY 41 H 0.01 0.11 0.24 -0.55 8.43 8.24 1ncaL1 GLY 41 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 1ncaL1 GLY 41 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 1ncaL1 GLN 42 H 0.01 0.42 0.09 -0.55 8.47 8.45 1ncaL1 GLN 42 HA 0.00 0.11 0.81 -0.75 4.36 4.53 1ncaL1 GLN 42 HB2 0.00 0.07 -0.06 -0.04 2.15 2.12 1ncaL1 GLN 42 HB3 0.00 -0.08 0.15 -0.04 2.02 2.06 1ncaL1 GLN 42 HG2 0.00 0.04 -0.10 -0.04 2.40 2.30 1ncaL1 GLN 42 HG3 0.00 0.08 -0.52 -0.04 2.39 1.92 1ncaL1 GLN 42 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1ncaL1 GLN 42 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 1ncaL1 SER 43 H -0.00 0.08 0.15 -0.55 8.46 8.14 1ncaL1 SER 43 HA -0.02 0.13 0.71 -0.75 4.49 4.55 1ncaL1 SER 43 HB2 -0.01 0.16 0.10 -0.04 3.95 4.16 1ncaL1 SER 43 HB3 -0.02 -0.02 0.11 -0.04 3.93 3.96 1ncaL1 PRO 44 HA 0.07 0.31 0.75 -0.51 4.44 5.06 1ncaL1 PRO 44 HB2 -0.08 -0.03 -0.02 -0.04 2.28 2.10 1ncaL1 PRO 44 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 1ncaL1 PRO 44 HG2 -0.25 0.02 0.02 -0.04 2.03 1.77 1ncaL1 PRO 44 HG3 -0.06 0.04 -0.01 -0.04 2.03 1.96 1ncaL1 PRO 44 HD2 -0.08 0.06 0.20 -0.04 3.68 3.82 1ncaL1 PRO 44 HD3 -0.06 0.17 0.16 -0.04 3.65 3.88 1ncaL1 LYS 45 H 0.13 0.52 0.39 -0.55 8.42 8.90 1ncaL1 LYS 45 HA 0.07 0.10 0.71 -0.75 4.32 4.45 1ncaL1 LYS 45 HB2 0.03 0.05 -0.00 -0.04 1.87 1.91 1ncaL1 LYS 45 HB3 0.02 -0.04 0.07 -0.04 1.79 1.80 1ncaL1 LYS 45 HG2 0.03 0.03 0.04 -0.04 1.46 1.53 1ncaL1 LYS 45 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 1ncaL1 LYS 45 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1ncaL1 LYS 45 HD3 -0.02 0.06 -0.09 -0.04 1.68 1.59 1ncaL1 LYS 45 HE2 0.03 0.02 -0.01 -0.04 2.99 3.00 1ncaL1 LYS 45 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.92 1ncaL1 LEU 46 H 0.01 0.16 0.08 -0.55 8.37 8.08 1ncaL1 LEU 46 HA -0.28 0.07 0.74 -0.75 4.35 4.13 1ncaL1 LEU 46 HB2 -0.15 -0.01 0.06 -0.04 1.64 1.49 1ncaL1 LEU 46 HB3 -0.35 0.01 0.08 -0.04 1.64 1.34 1ncaL1 LEU 46 HG -0.48 -0.01 -0.10 -0.04 1.64 1.01 1ncaL1 LEU 46 HD13 -0.57 -0.01 -0.08 -0.04 0.93 0.23 1ncaL1 LEU 46 HD23 -0.12 -0.02 -0.41 -0.04 0.89 0.30 1ncaL1 LEU 47 H -0.09 0.64 0.37 -0.55 8.37 8.74 1ncaL1 LEU 47 HA -0.06 0.12 0.71 -0.75 4.35 4.36 1ncaL1 LEU 47 HB2 0.04 0.11 0.02 -0.04 1.64 1.76 1ncaL1 LEU 47 HB3 0.02 -0.02 0.00 -0.04 1.64 1.60 1ncaL1 LEU 47 HG -0.45 0.00 -0.06 -0.04 1.64 1.09 1ncaL1 LEU 47 HD13 -0.25 0.01 -0.13 -0.04 0.93 0.51 1ncaL1 LEU 47 HD23 0.01 -0.01 -0.22 -0.04 0.89 0.64 1ncaL1 ILE 48 H 0.02 0.26 0.21 -0.55 8.25 8.19 1ncaL1 ILE 48 HA -0.02 0.38 0.57 -0.75 4.18 4.36 1ncaL1 ILE 48 HB 0.17 -0.10 -0.15 -0.04 1.89 1.77 1ncaL1 ILE 48 HG12 0.01 0.09 -0.40 -0.04 1.49 1.15 1ncaL1 ILE 48 HG13 0.01 0.04 -0.74 -0.04 1.21 0.49 1ncaL1 ILE 48 HG23 0.16 -0.03 -0.58 -0.04 0.93 0.43 1ncaL1 ILE 48 HD13 -0.00 0.02 -0.33 -0.04 0.88 0.52 1ncaL1 TYR 49 H -0.41 0.70 0.19 -0.55 8.29 8.22 1ncaL1 TYR 49 HA -0.16 0.15 0.93 -0.75 4.56 4.73 1ncaL1 TYR 49 HB2 -0.36 -0.09 0.10 -0.04 3.06 2.66 1ncaL1 TYR 49 HB3 -0.30 0.00 -0.01 -0.04 2.98 2.63 1ncaL1 TYR 49 HD2 0.21 -0.04 -0.20 -0.04 7.15 7.08 1ncaL1 TYR 49 HE2 0.26 -0.01 -0.14 -0.04 6.85 6.91 1ncaL1 TRP 50 H 0.10 0.12 0.12 -0.55 7.97 7.76 1ncaL1 TRP 50 HA 0.21 0.18 0.52 -0.75 4.62 4.77 1ncaL1 TRP 50 HB2 0.05 0.00 0.02 -0.04 3.23 3.26 1ncaL1 TRP 50 HB3 0.07 0.00 0.35 -0.04 3.23 3.61 1ncaL1 TRP 50 HD1 0.49 -0.02 -0.05 -0.04 7.22 7.60 1ncaL1 TRP 50 HE1 0.18 0.00 -0.00 -0.04 10.20 10.34 1ncaL1 TRP 50 HE3 0.05 0.12 -0.04 -0.04 7.59 7.67 1ncaL1 TRP 50 HZ2 0.04 -0.00 0.00 -0.04 7.44 7.44 1ncaL1 TRP 50 HZ3 0.02 0.33 0.03 -0.04 7.13 7.46 1ncaL1 TRP 50 HH2 0.03 0.01 -0.01 -0.04 7.19 7.19 1ncaL1 ALA 51 H 0.09 0.59 -0.17 -0.55 8.40 8.37 1ncaL1 ALA 51 HA 0.21 -0.01 0.11 -0.75 4.34 3.90 1ncaL1 ALA 51 HB3 0.24 0.03 -0.17 -0.04 1.41 1.47 1ncaL1 SER 52 H 0.12 0.30 -0.42 -0.55 8.46 7.91 1ncaL1 SER 52 HA 0.07 0.10 0.94 -0.75 4.49 4.84 1ncaL1 SER 52 HB2 0.03 -0.03 -0.05 -0.04 3.95 3.86 1ncaL1 SER 52 HB3 0.03 0.03 0.16 -0.04 3.93 4.10 1ncaL1 THR 53 H -0.12 0.48 0.13 -0.55 8.28 8.23 1ncaL1 THR 53 HA -0.12 0.08 0.66 -0.75 4.39 4.25 1ncaL1 THR 53 HB -1.04 -0.05 0.14 -0.04 4.32 3.33 1ncaL1 THR 53 HG23 -0.11 0.02 -0.01 -0.04 1.22 1.08 1ncaL1 ARG 54 H -0.05 0.24 0.32 -0.55 8.46 8.42 1ncaL1 ARG 54 HA 0.01 0.20 0.78 -0.75 4.34 4.58 1ncaL1 ARG 54 HB2 0.01 -0.12 0.22 -0.04 1.90 1.97 1ncaL1 ARG 54 HB3 0.03 0.12 0.11 -0.04 1.80 2.02 1ncaL1 ARG 54 HG2 0.04 -0.03 -0.00 -0.04 1.67 1.63 1ncaL1 ARG 54 HG3 0.02 0.01 0.11 -0.04 1.67 1.77 1ncaL1 ARG 54 HD2 0.07 0.26 -0.17 -0.04 3.22 3.33 1ncaL1 ARG 54 HD3 0.09 0.36 -0.05 -0.04 3.22 3.58 1ncaL1 HIS 55 H 0.15 0.59 0.21 -0.55 8.41 8.82 1ncaL1 HIS 55 HA 0.19 0.06 0.51 -0.75 4.63 4.64 1ncaL1 HIS 55 HB2 0.11 -0.02 -0.18 -0.04 3.26 3.13 1ncaL1 HIS 55 HB3 0.04 0.17 -0.05 -0.04 3.20 3.31 1ncaL1 HIS 55 HD2 0.21 0.02 -0.06 -0.04 6.97 7.10 1ncaL1 HIS 55 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 1ncaL1 ILE 56 H -0.80 0.07 0.06 -0.55 8.25 7.03 1ncaL1 ILE 56 HA -0.08 -0.07 0.40 -0.75 4.18 3.68 1ncaL1 ILE 56 HB -0.26 -0.01 0.14 -0.04 1.89 1.72 1ncaL1 ILE 56 HG12 -0.07 -0.02 0.03 -0.04 1.49 1.40 1ncaL1 ILE 56 HG13 -0.05 0.04 -0.03 -0.04 1.21 1.14 1ncaL1 ILE 56 HG23 -0.27 0.00 0.10 -0.04 0.93 0.72 1ncaL1 ILE 56 HD13 -0.05 -0.01 0.05 -0.04 0.88 0.83 1ncaL1 GLY 57 H -0.01 0.11 0.24 -0.55 8.43 8.23 1ncaL1 GLY 57 HA2 0.01 -0.04 0.24 -0.51 4.01 3.72 1ncaL1 GLY 57 HA3 0.01 -0.00 0.02 -0.51 4.01 3.52 1ncaL1 VAL 58 H 0.03 0.51 -0.04 -0.55 8.24 8.19 1ncaL1 VAL 58 HA -0.00 0.19 0.93 -0.75 4.13 4.49 1ncaL1 VAL 58 HB -0.19 -0.05 0.15 -0.04 2.12 1.99 1ncaL1 VAL 58 HG13 0.03 0.04 -0.05 -0.04 0.97 0.95 1ncaL1 VAL 58 HG23 -0.02 -0.00 0.08 -0.04 0.95 0.97 1ncaL1 PRO 59 HA 0.07 -0.05 0.62 -0.51 4.44 4.57 1ncaL1 PRO 59 HB2 0.14 -0.08 -0.07 -0.04 2.28 2.23 1ncaL1 PRO 59 HB3 0.08 0.02 0.08 -0.04 2.02 2.16 1ncaL1 PRO 59 HG2 0.31 0.02 0.09 -0.04 2.03 2.42 1ncaL1 PRO 59 HG3 0.13 0.05 0.06 -0.04 2.03 2.23 1ncaL1 PRO 59 HD2 0.05 0.27 0.19 -0.04 3.68 4.15 1ncaL1 PRO 59 HD3 0.06 0.10 -0.07 -0.04 3.65 3.69 1ncaL1 ASP 60 H 0.05 0.09 0.19 -0.55 8.40 8.18 1ncaL1 ASP 60 HA 0.04 0.17 0.28 -0.75 4.63 4.37 1ncaL1 ASP 60 HB2 0.00 0.03 0.02 -0.04 2.71 2.72 1ncaL1 ASP 60 HB3 0.02 0.00 0.15 -0.04 2.70 2.82 1ncaL1 ARG 61 H 0.01 -0.00 -0.36 -0.55 8.46 7.55 1ncaL1 ARG 61 HA -0.08 0.04 0.51 -0.75 4.34 4.06 1ncaL1 ARG 61 HB2 -0.22 -0.06 0.10 -0.04 1.90 1.68 1ncaL1 ARG 61 HB3 -0.10 -0.06 0.04 -0.04 1.80 1.64 1ncaL1 ARG 61 HG2 -0.03 -0.09 -0.07 -0.04 1.67 1.43 1ncaL1 ARG 61 HG3 -0.55 0.02 -0.17 -0.04 1.67 0.93 1ncaL1 ARG 61 HD2 -0.24 0.47 0.05 -0.04 3.22 3.46 1ncaL1 ARG 61 HD3 -0.11 -0.11 -0.02 -0.04 3.22 2.94 1ncaL1 PHE 62 H 0.15 0.51 -0.17 -0.55 8.34 8.27 1ncaL1 PHE 62 HA -0.11 0.21 0.82 -0.75 4.62 4.78 1ncaL1 PHE 62 HB2 -0.03 0.11 0.05 -0.04 3.15 3.24 1ncaL1 PHE 62 HB3 -0.07 -0.07 -0.10 -0.04 3.06 2.78 1ncaL1 PHE 62 HD2 -0.06 0.10 -0.04 -0.04 7.28 7.24 1ncaL1 PHE 62 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.30 1ncaL1 PHE 62 HZ 0.08 0.00 -0.06 -0.04 7.32 7.30 1ncaL1 ALA 63 H -0.07 0.64 0.28 -0.55 8.40 8.70 1ncaL1 ALA 63 HA -0.00 0.15 0.93 -0.75 4.34 4.66 1ncaL1 ALA 63 HB3 -0.04 0.02 -0.05 -0.04 1.41 1.30 1ncaL1 GLY 64 H -0.00 0.20 0.22 -0.55 8.43 8.31 1ncaL1 GLY 64 HA2 -0.09 0.14 1.03 -0.51 4.01 4.58 1ncaL1 GLY 64 HA3 0.05 0.23 0.48 -0.51 4.01 4.26 1ncaL1 SER 65 H 0.12 0.41 0.40 -0.55 8.46 8.84 1ncaL1 SER 65 HA 0.10 0.11 0.50 -0.75 4.49 4.45 1ncaL1 SER 65 HB2 0.02 0.08 -0.18 -0.04 3.95 3.83 1ncaL1 SER 65 HB3 0.04 0.02 0.02 -0.04 3.93 3.97 1ncaL1 GLY 66 H 0.07 0.14 0.17 -0.55 8.43 8.27 1ncaL1 GLY 66 HA2 -0.11 0.07 0.39 -0.51 4.01 3.85 1ncaL1 GLY 66 HA3 0.09 0.11 1.08 -0.51 4.01 4.78 1ncaL1 SER 67 H -0.70 0.84 0.33 -0.55 8.46 8.38 1ncaL1 SER 67 HA 0.06 0.03 0.53 -0.75 4.49 4.36 1ncaL1 SER 67 HB2 -0.01 0.15 -0.11 -0.04 3.95 3.94 1ncaL1 SER 67 HB3 -0.09 -0.01 -0.10 -0.04 3.93 3.70 1ncaL1 GLY 68 H 0.04 0.12 0.12 -0.55 8.43 8.17 1ncaL1 GLY 68 HA2 0.01 -0.03 0.43 -0.51 4.01 3.91 1ncaL1 GLY 68 HA3 -0.03 0.07 0.38 -0.51 4.01 3.92 1ncaL1 THR 69 H -0.06 0.16 0.28 -0.55 8.28 8.11 1ncaL1 THR 69 HA 0.13 0.17 0.83 -0.75 4.39 4.77 1ncaL1 THR 69 HB 0.03 0.23 0.27 -0.04 4.32 4.81 1ncaL1 THR 69 HG23 0.02 0.03 -0.34 -0.04 1.22 0.88 1ncaL1 ASP 70 H -0.38 0.65 0.11 -0.55 8.40 8.23 1ncaL1 ASP 70 HA -0.05 0.28 1.13 -0.75 4.63 5.23 1ncaL1 ASP 70 HB2 -0.13 -0.07 0.16 -0.04 2.71 2.62 1ncaL1 ASP 70 HB3 -0.09 0.04 0.04 -0.04 2.70 2.65 1ncaL1 TYR 71 H 0.12 0.81 0.49 -0.55 8.29 9.16 1ncaL1 TYR 71 HA 0.15 0.11 0.87 -0.75 4.56 4.93 1ncaL1 TYR 71 HB2 0.14 -0.01 -0.06 -0.04 3.06 3.08 1ncaL1 TYR 71 HB3 0.31 0.07 0.03 -0.04 2.98 3.36 1ncaL1 TYR 71 HD2 0.08 0.17 -0.22 -0.04 7.15 7.14 1ncaL1 TYR 71 HE2 0.04 0.10 -0.36 -0.04 6.85 6.59 1ncaL1 THR 72 H 0.34 0.48 0.17 -0.55 8.28 8.73 1ncaL1 THR 72 HA 0.23 0.22 0.76 -0.75 4.39 4.85 1ncaL1 THR 72 HB 0.09 0.07 -0.37 -0.04 4.32 4.07 1ncaL1 THR 72 HG23 0.04 -0.03 -0.20 -0.04 1.22 0.99 1ncaL1 LEU 73 H -0.46 0.37 0.21 -0.55 8.37 7.95 1ncaL1 LEU 73 HA -0.52 0.27 1.08 -0.75 4.35 4.43 1ncaL1 LEU 73 HB2 -2.56 -0.02 -0.05 -0.04 1.64 -1.03 1ncaL1 LEU 73 HB3 -1.37 -0.08 0.07 -0.04 1.64 0.22 1ncaL1 LEU 73 HG -0.43 0.07 -0.40 -0.04 1.64 0.83 1ncaL1 LEU 73 HD13 -0.35 -0.00 -0.20 -0.04 0.93 0.34 1ncaL1 LEU 73 HD23 -0.43 -0.02 -0.16 -0.04 0.89 0.24 1ncaL1 THR 74 H -0.22 0.75 0.34 -0.55 8.28 8.61 1ncaL1 THR 74 HA -0.21 0.28 1.18 -0.75 4.39 4.88 1ncaL1 THR 74 HB -0.12 0.02 0.11 -0.04 4.32 4.29 1ncaL1 THR 74 HG23 -0.12 -0.00 -0.10 -0.04 1.22 0.96 1ncaL1 ILE 75 H -0.24 0.48 0.35 -0.55 8.25 8.30 1ncaL1 ILE 75 HA -0.47 0.28 0.85 -0.75 4.18 4.08 1ncaL1 ILE 75 HB -0.30 -0.08 -0.01 -0.04 1.89 1.46 1ncaL1 ILE 75 HG12 -0.32 0.05 -0.26 -0.04 1.49 0.92 1ncaL1 ILE 75 HG13 -0.36 -0.05 -0.32 -0.04 1.21 0.44 1ncaL1 ILE 75 HG23 -0.79 0.03 -0.15 -0.04 0.93 -0.02 1ncaL1 ILE 75 HD13 -0.34 -0.01 -0.15 -0.04 0.88 0.34 1ncaL1 SER 76 H -0.29 0.34 0.10 -0.55 8.46 8.07 1ncaL1 SER 76 HA -0.13 0.09 0.72 -0.75 4.49 4.41 1ncaL1 SER 76 HB2 -0.12 -0.01 0.04 -0.04 3.95 3.81 1ncaL1 SER 76 HB3 -0.09 -0.05 0.03 -0.04 3.93 3.77 1ncaL1 SER 77 H -0.09 0.22 -0.06 -0.55 8.46 7.99 1ncaL1 SER 77 HA -0.07 0.09 0.31 -0.75 4.49 4.07 1ncaL1 SER 77 HB2 -0.06 -0.02 0.03 -0.04 3.95 3.86 1ncaL1 SER 77 HB3 -0.08 0.10 0.10 -0.04 3.93 4.00 1ncaL1 VAL 78 H -0.10 0.50 -0.27 -0.55 8.24 7.82 1ncaL1 VAL 78 HA -0.11 -0.00 0.35 -0.75 4.13 3.62 1ncaL1 VAL 78 HB -0.07 0.02 0.02 -0.04 2.12 2.04 1ncaL1 VAL 78 HG13 -0.05 -0.01 -0.26 -0.04 0.97 0.62 1ncaL1 VAL 78 HG23 -0.13 0.06 -0.20 -0.04 0.95 0.64 1ncaL1 GLN 79 H -0.05 0.14 0.13 -0.55 8.47 8.15 1ncaL1 GLN 79 HA -0.02 0.13 0.69 -0.75 4.36 4.39 1ncaL1 GLN 79 HB2 -0.00 0.10 0.09 -0.04 2.15 2.30 1ncaL1 GLN 79 HB3 0.02 -0.14 -0.12 -0.04 2.02 1.74 1ncaL1 GLN 79 HG2 0.02 0.01 -0.00 -0.04 2.40 2.39 1ncaL1 GLN 79 HG3 -0.00 -0.06 0.08 -0.04 2.39 2.37 1ncaL1 GLN 79 HE21 -0.04 -0.06 0.01 -0.04 6.97 6.85 1ncaL1 GLN 79 HE22 -0.05 0.26 -0.06 -0.04 7.69 7.80 1ncaL1 ALA 80 H -0.02 0.18 0.11 -0.55 8.40 8.12 1ncaL1 ALA 80 HA -0.03 0.05 0.36 -0.75 4.34 3.97 1ncaL1 ALA 80 HB3 -0.03 0.01 0.09 -0.04 1.41 1.45 1ncaL1 GLU 81 H 0.01 0.02 -0.11 -0.55 8.60 7.98 1ncaL1 GLU 81 HA 0.01 0.11 0.35 -0.75 4.29 4.00 1ncaL1 GLU 81 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 1ncaL1 GLU 81 HB3 0.03 0.00 0.02 -0.04 1.99 2.00 1ncaL1 GLU 81 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 1ncaL1 GLU 81 HG3 0.02 0.04 0.10 -0.04 2.34 2.47 1ncaL1 ASP 82 H 0.04 0.41 -0.85 -0.55 8.40 7.45 1ncaL1 ASP 82 HA 0.16 0.16 0.69 -0.75 4.63 4.88 1ncaL1 ASP 82 HB2 0.04 0.22 -0.01 -0.04 2.71 2.91 1ncaL1 ASP 82 HB3 0.13 -0.01 -0.08 -0.04 2.70 2.69 1ncaL1 LEU 83 H 0.04 0.23 -0.11 -0.55 8.37 7.99 1ncaL1 LEU 83 HA 0.07 0.08 0.45 -0.75 4.35 4.20 1ncaL1 LEU 83 HB2 0.01 0.02 0.11 -0.04 1.64 1.75 1ncaL1 LEU 83 HB3 0.02 -0.04 0.10 -0.04 1.64 1.68 1ncaL1 LEU 83 HG 0.03 0.07 0.11 -0.04 1.64 1.80 1ncaL1 LEU 83 HD13 -0.03 -0.04 -0.18 -0.04 0.93 0.64 1ncaL1 LEU 83 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.69 1ncaL1 ALA 84 H 0.07 0.29 0.38 -0.55 8.40 8.59 1ncaL1 ALA 84 HA -0.05 0.03 0.45 -0.75 4.34 4.02 1ncaL1 ALA 84 HB3 -0.24 0.07 -0.23 -0.04 1.41 0.97 1ncaL1 LEU 85 H -0.16 0.68 0.29 -0.55 8.37 8.63 1ncaL1 LEU 85 HA -0.11 0.28 0.97 -0.75 4.35 4.74 1ncaL1 LEU 85 HB2 -0.08 0.07 0.19 -0.04 1.64 1.77 1ncaL1 LEU 85 HB3 -0.46 -0.03 -0.08 -0.04 1.64 1.03 1ncaL1 LEU 85 HG -0.03 -0.04 -0.04 -0.04 1.64 1.49 1ncaL1 LEU 85 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 1ncaL1 LEU 85 HD23 -0.13 0.02 -0.16 -0.04 0.89 0.57 1ncaL1 TYR 86 H 0.01 0.54 0.34 -0.55 8.29 8.63 1ncaL1 TYR 86 HA 0.14 0.23 0.89 -0.75 4.56 5.07 1ncaL1 TYR 86 HB2 0.08 0.00 0.12 -0.04 3.06 3.21 1ncaL1 TYR 86 HB3 0.23 -0.01 -0.06 -0.04 2.98 3.10 1ncaL1 TYR 86 HD2 0.07 0.06 -0.12 -0.04 7.15 7.13 1ncaL1 TYR 86 HE2 0.08 0.02 -0.11 -0.04 6.85 6.80 1ncaL1 TYR 87 H 0.45 0.53 0.19 -0.55 8.29 8.92 1ncaL1 TYR 87 HA 0.21 0.08 0.96 -0.75 4.56 5.05 1ncaL1 TYR 87 HB2 0.28 -0.09 0.03 -0.04 3.06 3.23 1ncaL1 TYR 87 HB3 0.22 0.11 0.00 -0.04 2.98 3.26 1ncaL1 TYR 87 HD2 0.07 0.13 -0.16 -0.04 7.15 7.15 1ncaL1 TYR 87 HE2 -0.03 0.05 -0.18 -0.04 6.85 6.66 1ncaL1 CYS 88 H 0.03 0.04 0.14 -0.55 8.50 8.16 1ncaL1 CYS 88 HA -0.70 0.33 1.16 -0.75 4.58 4.61 1ncaL1 CYS 88 HB2 -1.15 0.04 0.04 -0.04 2.97 1.86 1ncaL1 CYS 88 HB3 -1.74 0.01 -0.04 -0.04 2.97 1.17 1ncaL1 GLN 89 H -0.39 0.50 0.30 -0.55 8.47 8.34 1ncaL1 GLN 89 HA -0.14 0.23 1.08 -0.75 4.36 4.77 1ncaL1 GLN 89 HB2 -0.13 -0.02 -0.25 -0.04 2.15 1.71 1ncaL1 GLN 89 HB3 -0.10 -0.10 -0.08 -0.04 2.02 1.70 1ncaL1 GLN 89 HG2 -0.26 0.27 -0.17 -0.04 2.40 2.21 1ncaL1 GLN 89 HG3 -0.96 -0.06 -0.36 -0.04 2.39 0.97 1ncaL1 GLN 89 HE21 -0.51 -0.09 -0.10 -0.04 6.97 6.23 1ncaL1 GLN 89 HE22 -0.18 0.49 -0.02 -0.04 7.69 7.95 1ncaL1 GLN 90 H -0.10 0.57 0.30 -0.55 8.47 8.69 1ncaL1 GLN 90 HA -0.15 0.25 0.83 -0.75 4.36 4.54 1ncaL1 GLN 90 HB2 -0.07 -0.04 0.09 -0.04 2.15 2.09 1ncaL1 GLN 90 HB3 -0.01 0.08 0.28 -0.04 2.02 2.32 1ncaL1 GLN 90 HG2 0.02 -0.02 0.11 -0.04 2.40 2.47 1ncaL1 GLN 90 HG3 0.02 -0.02 0.03 -0.04 2.39 2.38 1ncaL1 GLN 90 HE21 0.07 0.49 0.09 -0.04 6.97 7.58 1ncaL1 GLN 90 HE22 0.04 0.00 0.14 -0.04 7.69 7.83 1ncaL1 HIS 91 H -0.19 0.61 0.19 -0.55 8.41 8.48 1ncaL1 HIS 91 HA -0.06 0.16 0.49 -0.75 4.63 4.46 1ncaL1 HIS 91 HB2 -0.67 0.01 0.07 -0.04 3.26 2.63 1ncaL1 HIS 91 HB3 -0.42 0.03 -0.36 -0.04 3.20 2.41 1ncaL1 HIS 91 HD2 -0.43 0.02 -0.75 -0.04 6.97 5.77 1ncaL1 HIS 91 HE1 -1.35 0.04 0.01 -0.04 7.75 6.41 1ncaL1 TYR 92 H 0.15 0.07 0.03 -0.55 8.29 7.99 1ncaL1 TYR 92 HA -0.12 0.14 0.68 -0.75 4.56 4.51 1ncaL1 TYR 92 HB2 -0.16 0.10 0.13 -0.04 3.06 3.09 1ncaL1 TYR 92 HB3 -0.03 -0.05 0.14 -0.04 2.98 2.99 1ncaL1 TYR 92 HD2 0.00 0.01 -0.09 -0.04 7.15 7.03 1ncaL1 TYR 92 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.79 1ncaL1 SER 93 H 0.22 0.20 0.06 -0.55 8.46 8.40 1ncaL1 SER 93 HA -0.08 0.17 0.70 -0.75 4.49 4.52 1ncaL1 SER 93 HB2 -0.02 0.06 -0.02 -0.04 3.95 3.94 1ncaL1 SER 93 HB3 -0.09 0.02 0.10 -0.04 3.93 3.92 1ncaL1 PRO 94 HA -1.72 -0.04 0.45 -0.51 4.44 2.62 1ncaL1 PRO 94 HB2 -0.44 0.04 0.02 -0.04 2.28 1.86 1ncaL1 PRO 94 HB3 -0.88 -0.01 0.11 -0.04 2.02 1.20 1ncaL1 PRO 94 HG2 -0.25 0.04 0.04 -0.04 2.03 1.82 1ncaL1 PRO 94 HG3 -0.60 0.04 -0.02 -0.04 2.03 1.40 1ncaL1 PRO 94 HD2 -0.24 0.12 0.16 -0.04 3.68 3.68 1ncaL1 PRO 94 HD3 -0.16 0.15 0.14 -0.04 3.65 3.74 1ncaL1 PRO 95 HA -0.82 -0.04 0.41 -0.51 4.44 3.48 1ncaL1 PRO 95 HB2 -0.16 0.11 -0.05 -0.04 2.28 2.13 1ncaL1 PRO 95 HB3 -0.23 -0.01 0.10 -0.04 2.02 1.84 1ncaL1 PRO 95 HG2 -0.12 0.04 -0.00 -0.04 2.03 1.91 1ncaL1 PRO 95 HG3 -0.11 0.03 0.05 -0.04 2.03 1.96 1ncaL1 PRO 95 HD2 -0.15 0.16 0.57 -0.04 3.68 4.22 1ncaL1 PRO 95 HD3 -0.19 0.03 -0.04 -0.04 3.65 3.41 1ncaL1 TRP 96 H -0.58 0.09 0.13 -0.55 7.97 7.06 1ncaL1 TRP 96 HA -0.13 0.16 0.46 -0.75 4.62 4.35 1ncaL1 TRP 96 HB2 -0.22 -0.04 0.11 -0.04 3.23 3.04 1ncaL1 TRP 96 HB3 -0.24 0.14 0.06 -0.04 3.23 3.15 1ncaL1 TRP 96 HD1 -0.06 0.00 0.04 -0.04 7.22 7.16 1ncaL1 TRP 96 HE1 -0.04 -0.00 -0.01 -0.04 10.20 10.11 1ncaL1 TRP 96 HE3 -0.09 0.11 -0.25 -0.04 7.59 7.32 1ncaL1 TRP 96 HZ2 -0.04 -0.01 -0.07 -0.04 7.44 7.27 1ncaL1 TRP 96 HZ3 -0.09 -0.06 -0.83 -0.04 7.13 6.11 1ncaL1 TRP 96 HH2 -0.07 0.04 -0.25 -0.04 7.19 6.87 1ncaL1 THR 97 H 0.04 0.17 0.30 -0.55 8.28 8.25 1ncaL1 THR 97 HA 0.08 0.12 0.88 -0.75 4.39 4.73 1ncaL1 THR 97 HB 0.04 -0.04 0.08 -0.04 4.32 4.36 1ncaL1 THR 97 HG23 0.01 0.12 -0.05 -0.04 1.22 1.25 1ncaL1 PHE 98 H 0.33 0.19 0.21 -0.55 8.34 8.51 1ncaL1 PHE 98 HA 0.01 0.16 0.96 -0.75 4.62 5.00 1ncaL1 PHE 98 HB2 -0.03 -0.01 0.07 -0.04 3.15 3.14 1ncaL1 PHE 98 HB3 -0.00 0.09 0.07 -0.04 3.06 3.18 1ncaL1 PHE 98 HD2 -0.08 0.00 -0.05 -0.04 7.28 7.11 1ncaL1 PHE 98 HE2 -0.35 -0.00 -0.08 -0.04 7.38 6.91 1ncaL1 PHE 98 HZ -0.19 -0.02 -0.07 -0.04 7.32 7.00 1ncaL1 GLY 99 H 0.15 0.67 0.32 -0.55 8.43 9.02 1ncaL1 GLY 99 HA2 0.10 0.30 0.61 -0.51 4.01 4.52 1ncaL1 GLY 99 HA3 0.10 -0.10 0.27 -0.51 4.01 3.77 1ncaL1 GLY 100 H 0.11 0.11 0.20 -0.55 8.43 8.31 1ncaL1 GLY 100 HA2 0.17 0.08 0.34 -0.51 4.01 4.09 1ncaL1 GLY 100 HA3 0.11 0.02 0.44 -0.51 4.01 4.06 1ncaL1 GLY 101 H 0.15 -0.09 -0.40 -0.55 8.43 7.53 1ncaL1 GLY 101 HA2 -0.40 0.25 0.33 -0.51 4.01 3.68 1ncaL1 GLY 101 HA3 -0.34 0.11 0.69 -0.51 4.01 3.96 1ncaL1 THR 102 H -0.06 0.21 0.29 -0.55 8.28 8.17 1ncaL1 THR 102 HA 0.06 0.17 0.51 -0.75 4.39 4.38 1ncaL1 THR 102 HB 0.16 -0.07 0.05 -0.04 4.32 4.42 1ncaL1 THR 102 HG23 0.06 -0.05 -0.36 -0.04 1.22 0.83 1ncaL1 LYS 103 H 0.08 0.66 0.20 -0.55 8.42 8.81 1ncaL1 LYS 103 HA 0.06 0.24 0.94 -0.75 4.32 4.80 1ncaL1 LYS 103 HB2 0.13 0.11 0.26 -0.04 1.87 2.33 1ncaL1 LYS 103 HB3 0.16 -0.10 0.01 -0.04 1.79 1.82 1ncaL1 LYS 103 HG2 0.05 -0.01 0.00 -0.04 1.46 1.46 1ncaL1 LYS 103 HG3 0.12 -0.05 0.01 -0.04 1.46 1.50 1ncaL1 LYS 103 HD2 0.11 0.01 -0.15 -0.04 1.69 1.62 1ncaL1 LYS 103 HD3 0.05 0.11 -0.02 -0.04 1.68 1.78 1ncaL1 LYS 103 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 1ncaL1 LYS 103 HE3 0.10 -0.05 -0.01 -0.04 2.99 2.99 1ncaL1 LEU 104 H 0.11 0.63 0.36 -0.55 8.37 8.92 1ncaL1 LEU 104 HA -0.06 0.15 0.81 -0.75 4.35 4.50 1ncaL1 LEU 104 HB2 0.18 -0.00 -0.01 -0.04 1.64 1.76 1ncaL1 LEU 104 HB3 0.20 -0.07 0.24 -0.04 1.64 1.97 1ncaL1 LEU 104 HG 0.02 -0.02 -0.37 -0.04 1.64 1.23 1ncaL1 LEU 104 HD13 -0.08 0.00 -0.17 -0.04 0.93 0.64 1ncaL1 LEU 104 HD23 0.07 0.05 -0.27 -0.04 0.89 0.71 1ncaL1 GLU 105 H -0.15 0.86 0.43 -0.55 8.60 9.20 1ncaL1 GLU 105 HA 0.07 0.08 0.68 -0.75 4.29 4.37 1ncaL1 GLU 105 HB2 0.15 -0.02 -0.01 -0.04 2.09 2.17 1ncaL1 GLU 105 HB3 -0.08 -0.02 -0.03 -0.04 1.99 1.83 1ncaL1 GLU 105 HG2 0.22 0.02 -0.04 -0.04 2.34 2.50 1ncaL1 GLU 105 HG3 0.39 -0.02 0.02 -0.04 2.34 2.69 1ncaL1 ILE 106 H 0.04 0.20 0.12 -0.55 8.25 8.06 1ncaL1 ILE 106 HA -0.03 0.27 0.81 -0.75 4.18 4.48 1ncaL1 ILE 106 HB -0.05 -0.03 0.11 -0.04 1.89 1.89 1ncaL1 ILE 106 HG12 -0.01 -0.08 -0.00 -0.04 1.49 1.36 1ncaL1 ILE 106 HG13 -0.02 0.14 0.05 -0.04 1.21 1.34 1ncaL1 ILE 106 HG23 -0.05 -0.01 -0.23 -0.04 0.93 0.61 1ncaL1 ILE 106 HD13 -0.00 -0.00 -0.37 -0.04 0.88 0.47 1ncaL1 LYS 107 H -0.02 0.62 0.08 -0.55 8.42 8.54 1ncaL1 LYS 107 HA 0.07 0.04 0.47 -0.75 4.32 4.14 1ncaL1 LYS 107 HB2 0.05 -0.06 -0.09 -0.04 1.87 1.72 1ncaL1 LYS 107 HB3 0.00 -0.08 -0.14 -0.04 1.79 1.52 1ncaL1 LYS 107 HG2 0.04 0.10 -0.11 -0.04 1.46 1.45 1ncaL1 LYS 107 HG3 0.17 0.01 -0.03 -0.04 1.46 1.56 1ncaL1 LYS 107 HD2 0.04 -0.04 -0.08 -0.04 1.69 1.56 1ncaL1 LYS 107 HD3 0.06 0.00 -0.04 -0.04 1.68 1.66 1ncaL1 LYS 107 HE2 0.16 -0.00 -0.05 -0.04 2.99 3.06 1ncaL1 LYS 107 HE3 0.09 -0.01 -0.06 -0.04 2.99 2.97 1ncaL1 ARG 108 H -0.45 0.39 0.33 -0.55 8.46 8.18 1ncaL1 ARG 108 HA -0.24 -0.01 0.45 -0.75 4.34 3.79 1ncaL1 ARG 108 HB2 -0.56 0.12 0.19 -0.04 1.90 1.61 1ncaL1 ARG 108 HB3 -1.64 -0.06 -0.01 -0.04 1.80 0.04 1ncaL1 ARG 108 HG2 -0.20 -0.17 0.12 -0.04 1.67 1.37 1ncaL1 ARG 108 HG3 -0.21 0.08 0.03 -0.04 1.67 1.53 1ncaL1 ARG 108 HD2 -0.05 -0.04 -0.15 -0.04 3.22 2.94 1ncaL1 ARG 108 HD3 -0.12 0.20 -0.10 -0.04 3.22 3.16 1ncaL1 ALA 109 H -0.13 0.13 0.12 -0.55 8.40 7.97 1ncaL1 ALA 109 HA 0.04 0.14 0.86 -0.75 4.34 4.62 1ncaL1 ALA 109 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1ncaL1 ASP 110 H 0.17 0.06 0.04 -0.55 8.40 8.12 1ncaL1 ASP 110 HA 0.43 0.07 0.09 -0.75 4.63 4.46 1ncaL1 ASP 110 HB2 0.13 -0.04 0.03 -0.04 2.71 2.79 1ncaL1 ASP 110 HB3 0.19 0.06 -0.03 -0.04 2.70 2.88 1ncaL1 ALA 111 H 0.30 0.59 0.35 -0.55 8.40 9.10 1ncaL1 ALA 111 HA 0.12 0.12 0.93 -0.75 4.34 4.75 1ncaL1 ALA 111 HB3 0.13 0.01 0.05 -0.04 1.41 1.56 1ncaL1 ALA 112 H 0.08 0.12 0.14 -0.55 8.40 8.21 1ncaL1 ALA 112 HA 0.05 0.10 0.70 -0.75 4.34 4.44 1ncaL1 ALA 112 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1ncaL1 PRO 113 HA 0.09 0.18 0.39 -0.51 4.44 4.59 1ncaL1 PRO 113 HB2 -0.10 -0.02 -0.23 -0.04 2.28 1.89 1ncaL1 PRO 113 HB3 -0.17 0.02 -0.14 -0.04 2.02 1.70 1ncaL1 PRO 113 HG2 -0.10 0.01 0.03 -0.04 2.03 1.93 1ncaL1 PRO 113 HG3 -0.31 0.02 -0.07 -0.04 2.03 1.64 1ncaL1 PRO 113 HD2 -0.11 0.05 0.20 -0.04 3.68 3.78 1ncaL1 PRO 113 HD3 -0.47 0.17 0.08 -0.04 3.65 3.38 1ncaL1 THR 114 H 0.07 0.59 0.15 -0.55 8.28 8.54 1ncaL1 THR 114 HA 0.03 0.09 0.69 -0.75 4.39 4.44 1ncaL1 THR 114 HB 0.06 -0.09 0.25 -0.04 4.32 4.50 1ncaL1 THR 114 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.18 1ncaL1 VAL 115 H 0.00 0.24 0.08 -0.55 8.24 8.01 1ncaL1 VAL 115 HA 0.03 0.32 0.87 -0.75 4.13 4.60 1ncaL1 VAL 115 HB -0.04 -0.01 -0.05 -0.04 2.12 1.98 1ncaL1 VAL 115 HG13 -0.09 -0.00 -0.19 -0.04 0.97 0.64 1ncaL1 VAL 115 HG23 -0.06 0.03 -0.16 -0.04 0.95 0.71 1ncaL1 SER 116 H 0.08 0.43 0.29 -0.55 8.46 8.71 1ncaL1 SER 116 HA -0.04 0.15 0.95 -0.75 4.49 4.80 1ncaL1 SER 116 HB2 0.43 -0.10 0.09 -0.04 3.95 4.34 1ncaL1 SER 116 HB3 0.06 0.03 -0.02 -0.04 3.93 3.97 1ncaL1 ILE 117 H -0.15 0.18 0.14 -0.55 8.25 7.86 1ncaL1 ILE 117 HA 0.01 0.34 0.92 -0.75 4.18 4.70 1ncaL1 ILE 117 HB -0.04 -0.02 -0.13 -0.04 1.89 1.65 1ncaL1 ILE 117 HG12 0.15 -0.02 -0.29 -0.04 1.49 1.29 1ncaL1 ILE 117 HG13 0.23 0.06 -0.12 -0.04 1.21 1.34 1ncaL1 ILE 117 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.68 1ncaL1 ILE 117 HD13 0.36 -0.03 -0.30 -0.04 0.88 0.87 1ncaL1 PHE 118 H 0.08 0.52 0.27 -0.55 8.34 8.66 1ncaL1 PHE 118 HA -0.22 0.21 1.03 -0.75 4.62 4.89 1ncaL1 PHE 118 HB2 -0.19 -0.09 0.16 -0.04 3.15 2.98 1ncaL1 PHE 118 HB3 -0.16 0.08 0.02 -0.04 3.06 2.96 1ncaL1 PHE 118 HD2 -0.15 0.06 -0.17 -0.04 7.28 6.98 1ncaL1 PHE 118 HE2 0.18 -0.03 -0.10 -0.04 7.38 7.39 1ncaL1 PHE 118 HZ 0.14 -0.02 -0.08 -0.04 7.32 7.32 1ncaL1 PRO 119 HA -0.73 0.05 0.51 -0.51 4.44 3.76 1ncaL1 PRO 119 HB2 -0.17 0.09 -0.02 -0.04 2.28 2.14 1ncaL1 PRO 119 HB3 -0.19 -0.00 0.11 -0.04 2.02 1.90 1ncaL1 PRO 119 HG2 -0.23 0.00 0.08 -0.04 2.03 1.83 1ncaL1 PRO 119 HG3 -1.14 -0.01 0.04 -0.04 2.03 0.88 1ncaL1 PRO 119 HD2 -0.19 0.08 0.20 -0.04 3.68 3.73 1ncaL1 PRO 119 HD3 -0.50 0.25 0.17 -0.04 3.65 3.52 1ncaL1 PRO 120 HA -0.21 0.06 0.67 -0.51 4.44 4.46 1ncaL1 PRO 120 HB2 -0.33 0.01 0.03 -0.04 2.28 1.95 1ncaL1 PRO 120 HB3 -0.32 -0.01 0.15 -0.04 2.02 1.80 1ncaL1 PRO 120 HG2 -1.68 0.03 -0.03 -0.04 2.03 0.31 1ncaL1 PRO 120 HG3 -0.55 0.01 -0.19 -0.04 2.03 1.26 1ncaL1 PRO 120 HD2 -0.30 0.07 0.18 -0.04 3.68 3.59 1ncaL1 PRO 120 HD3 -0.36 0.16 0.09 -0.04 3.65 3.49 1ncaL1 SER 121 H -0.11 0.08 0.21 -0.55 8.46 8.10 1ncaL1 SER 121 HA -0.04 0.13 0.61 -0.75 4.49 4.44 1ncaL1 SER 121 HB2 -0.05 0.14 0.12 -0.04 3.95 4.13 1ncaL1 SER 121 HB3 -0.06 0.02 0.18 -0.04 3.93 4.03 1ncaL1 SER 122 H -0.01 0.18 0.15 -0.55 8.46 8.24 1ncaL1 SER 122 HA -0.00 0.16 0.40 -0.75 4.49 4.30 1ncaL1 SER 122 HB2 0.00 -0.04 0.18 -0.04 3.95 4.05 1ncaL1 SER 122 HB3 0.01 0.05 0.07 -0.04 3.93 4.02 1ncaL1 GLU 123 H -0.01 0.11 -0.01 -0.55 8.60 8.14 1ncaL1 GLU 123 HA -0.01 0.09 0.27 -0.75 4.29 3.89 1ncaL1 GLU 123 HB2 -0.01 0.07 -0.02 -0.04 2.09 2.09 1ncaL1 GLU 123 HB3 -0.01 0.06 0.09 -0.04 1.99 2.09 1ncaL1 GLU 123 HG2 -0.02 -0.16 0.03 -0.04 2.34 2.15 1ncaL1 GLU 123 HG3 -0.02 0.08 -0.00 -0.04 2.34 2.36 1ncaL1 GLN 124 H -0.03 0.02 -0.57 -0.55 8.47 7.35 1ncaL1 GLN 124 HA -0.03 0.04 0.38 -0.75 4.36 3.99 1ncaL1 GLN 124 HB2 -0.06 -0.10 0.07 -0.04 2.15 2.02 1ncaL1 GLN 124 HB3 -0.08 0.19 0.09 -0.04 2.02 2.18 1ncaL1 GLN 124 HG2 -0.06 0.05 -0.15 -0.04 2.40 2.19 1ncaL1 GLN 124 HG3 -0.06 -0.01 -0.02 -0.04 2.39 2.26 1ncaL1 GLN 124 HE21 -0.11 0.03 -0.30 -0.04 6.97 6.55 1ncaL1 GLN 124 HE22 -0.07 0.03 -0.19 -0.04 7.69 7.42 1ncaL1 LEU 125 H -0.03 0.40 -0.15 -0.55 8.37 8.04 1ncaL1 LEU 125 HA -0.02 0.16 0.38 -0.75 4.35 4.12 1ncaL1 LEU 125 HB2 0.00 0.18 0.24 -0.04 1.64 2.02 1ncaL1 LEU 125 HB3 0.03 -0.07 0.04 -0.04 1.64 1.60 1ncaL1 LEU 125 HG -0.07 0.03 0.03 -0.04 1.64 1.59 1ncaL1 LEU 125 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.79 1ncaL1 LEU 125 HD23 0.00 0.01 -0.06 -0.04 0.89 0.79 1ncaL1 THR 126 H -0.01 0.32 -0.26 -0.55 8.28 7.79 1ncaL1 THR 126 HA 0.00 0.03 0.48 -0.75 4.39 4.15 1ncaL1 THR 126 HB -0.01 0.22 0.18 -0.04 4.32 4.67 1ncaL1 THR 126 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 1ncaL1 SER 127 H -0.01 0.36 -0.19 -0.55 8.46 8.07 1ncaL1 SER 127 HA -0.01 0.03 0.47 -0.75 4.49 4.24 1ncaL1 SER 127 HB2 -0.02 0.11 0.17 -0.04 3.95 4.17 1ncaL1 SER 127 HB3 -0.01 -0.06 0.17 -0.04 3.93 3.98 1ncaL1 GLY 128 H -0.00 0.45 -0.85 -0.55 8.43 7.48 1ncaL1 GLY 128 HA2 0.01 0.00 0.35 -0.51 4.01 3.86 1ncaL1 GLY 128 HA3 0.00 0.04 0.54 -0.51 4.01 4.08 1ncaL1 GLY 129 H -0.02 0.40 -0.29 -0.55 8.43 7.97 1ncaL1 GLY 129 HA2 -0.03 0.12 0.86 -0.51 4.01 4.45 1ncaL1 GLY 129 HA3 -0.04 -0.00 0.19 -0.51 4.01 3.64 1ncaL1 ALA 130 H -0.08 0.70 0.16 -0.55 8.40 8.63 1ncaL1 ALA 130 HA -0.23 0.12 0.73 -0.75 4.34 4.20 1ncaL1 ALA 130 HB3 -0.28 -0.01 -0.19 -0.04 1.41 0.89 1ncaL1 SER 131 H -0.21 0.17 0.13 -0.55 8.46 8.00 1ncaL1 SER 131 HA -0.20 0.28 1.07 -0.75 4.49 4.89 1ncaL1 SER 131 HB2 -0.13 -0.07 0.03 -0.04 3.95 3.73 1ncaL1 SER 131 HB3 -0.14 0.07 -0.13 -0.04 3.93 3.69 1ncaL1 VAL 132 H -0.29 0.70 0.25 -0.55 8.24 8.36 1ncaL1 VAL 132 HA -0.13 0.36 0.80 -0.75 4.13 4.41 1ncaL1 VAL 132 HB -0.41 -0.06 0.12 -0.04 2.12 1.73 1ncaL1 VAL 132 HG13 0.43 -0.01 -0.13 -0.04 0.97 1.22 1ncaL1 VAL 132 HG23 -0.24 -0.00 -0.11 -0.04 0.95 0.56 1ncaL1 VAL 133 H 0.02 0.46 0.22 -0.55 8.24 8.39 1ncaL1 VAL 133 HA 0.02 0.18 0.90 -0.75 4.13 4.48 1ncaL1 VAL 133 HB -0.19 -0.00 0.04 -0.04 2.12 1.93 1ncaL1 VAL 133 HG13 -0.63 -0.00 -0.13 -0.04 0.97 0.17 1ncaL1 VAL 133 HG23 -0.15 0.01 -0.18 -0.04 0.95 0.59 1ncaL1 CYS 134 H -0.06 0.30 0.18 -0.55 8.50 8.38 1ncaL1 CYS 134 HA 0.01 0.37 1.00 -0.75 4.58 5.21 1ncaL1 CYS 134 HB2 -0.03 -0.02 -0.36 -0.04 2.97 2.53 1ncaL1 CYS 134 HB3 -0.07 -0.03 0.04 -0.04 2.97 2.86 1ncaL1 PHE 135 H 0.14 0.60 0.31 -0.55 8.34 8.84 1ncaL1 PHE 135 HA 0.02 0.20 0.92 -0.75 4.62 5.00 1ncaL1 PHE 135 HB2 0.14 0.02 0.22 -0.04 3.15 3.49 1ncaL1 PHE 135 HB3 0.06 -0.01 0.04 -0.04 3.06 3.11 1ncaL1 PHE 135 HD2 0.14 0.06 -0.01 -0.04 7.28 7.43 1ncaL1 PHE 135 HE2 -0.33 -0.01 -0.08 -0.04 7.38 6.92 1ncaL1 PHE 135 HZ -0.21 -0.01 -0.08 -0.04 7.32 6.99 1ncaL1 LEU 136 H 0.12 0.61 0.20 -0.55 8.37 8.75 1ncaL1 LEU 136 HA 0.05 0.27 0.70 -0.75 4.35 4.61 1ncaL1 LEU 136 HB2 -0.14 -0.05 0.12 -0.04 1.64 1.54 1ncaL1 LEU 136 HB3 -0.17 -0.01 -0.08 -0.04 1.64 1.34 1ncaL1 LEU 136 HG -0.11 0.04 -0.26 -0.04 1.64 1.27 1ncaL1 LEU 136 HD13 -0.15 -0.01 -0.34 -0.04 0.93 0.39 1ncaL1 LEU 136 HD23 -0.25 0.00 -0.20 -0.04 0.89 0.40 1ncaL1 ASN 137 H 0.11 0.62 0.03 -0.55 8.53 8.74 1ncaL1 ASN 137 HA 0.17 0.14 1.11 -0.75 4.76 5.42 1ncaL1 ASN 137 HB2 0.06 0.08 0.12 -0.04 2.88 3.10 1ncaL1 ASN 137 HB3 0.03 0.02 -0.03 -0.04 2.79 2.76 1ncaL1 ASN 137 HD21 -0.25 -0.02 -0.05 -0.04 7.03 6.67 1ncaL1 ASN 137 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.70 1ncaL1 ASN 138 H 0.06 0.25 0.34 -0.55 8.53 8.62 1ncaL1 ASN 138 HA -0.03 0.08 0.37 -0.75 4.76 4.43 1ncaL1 ASN 138 HB2 0.05 0.15 0.12 -0.04 2.88 3.15 1ncaL1 ASN 138 HB3 0.02 -0.02 0.16 -0.04 2.79 2.91 1ncaL1 ASN 138 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 1ncaL1 ASN 138 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1ncaL1 PHE 139 H 0.03 0.15 -0.14 -0.55 8.34 7.82 1ncaL1 PHE 139 HA 0.03 0.25 0.30 -0.75 4.62 4.44 1ncaL1 PHE 139 HB2 -0.42 0.09 -0.07 -0.04 3.15 2.72 1ncaL1 PHE 139 HB3 -0.17 -0.10 -0.21 -0.04 3.06 2.54 1ncaL1 PHE 139 HD2 0.09 0.14 -0.31 -0.04 7.28 7.17 1ncaL1 PHE 139 HE2 0.08 0.08 -0.12 -0.04 7.38 7.38 1ncaL1 PHE 139 HZ 0.25 0.01 -0.15 -0.04 7.32 7.39 1ncaL1 TYR 140 H 0.35 0.66 0.24 -0.55 8.29 8.99 1ncaL1 TYR 140 HA 0.27 0.02 0.34 -0.75 4.56 4.43 1ncaL1 TYR 140 HB2 0.10 0.09 -0.11 -0.04 3.06 3.09 1ncaL1 TYR 140 HB3 0.14 -0.04 -0.08 -0.04 2.98 2.96 1ncaL1 TYR 140 HD2 0.17 0.02 -0.26 -0.04 7.15 7.04 1ncaL1 TYR 140 HE2 0.20 0.02 -0.04 -0.04 6.85 6.98 1ncaL1 PRO 141 HA -1.49 0.09 0.29 -0.51 4.44 2.83 1ncaL1 PRO 141 HB2 -0.20 -0.00 0.01 -0.04 2.28 2.04 1ncaL1 PRO 141 HB3 -0.32 0.01 0.12 -0.04 2.02 1.79 1ncaL1 PRO 141 HG2 -0.09 0.04 0.08 -0.04 2.03 2.02 1ncaL1 PRO 141 HG3 -0.10 0.07 0.01 -0.04 2.03 1.96 1ncaL1 PRO 141 HD2 -0.17 0.03 0.29 -0.04 3.68 3.79 1ncaL1 PRO 141 HD3 0.11 0.13 0.31 -0.04 3.65 4.16 1ncaL1 LYS 142 H -0.37 0.13 0.07 -0.55 8.42 7.70 1ncaL1 LYS 142 HA -0.52 0.09 0.28 -0.75 4.32 3.41 1ncaL1 LYS 142 HB2 -0.74 0.00 0.09 -0.04 1.87 1.18 1ncaL1 LYS 142 HB3 -0.31 -0.04 0.03 -0.04 1.79 1.43 1ncaL1 LYS 142 HG2 -0.34 0.02 -0.17 -0.04 1.46 0.93 1ncaL1 LYS 142 HG3 -0.89 0.03 0.02 -0.04 1.46 0.58 1ncaL1 LYS 142 HD2 -0.28 -0.02 -0.01 -0.04 1.69 1.34 1ncaL1 LYS 142 HD3 -0.32 -0.01 -0.05 -0.04 1.68 1.27 1ncaL1 LYS 142 HE2 -0.39 0.00 -0.03 -0.04 2.99 2.53 1ncaL1 LYS 142 HE3 -0.33 0.04 -0.01 -0.04 2.99 2.65 1ncaL1 ASP 143 H -0.09 -0.03 -0.26 -0.55 8.40 7.47 1ncaL1 ASP 143 HA 0.04 0.06 0.47 -0.75 4.63 4.45 1ncaL1 ASP 143 HB2 -0.11 -0.05 0.08 -0.04 2.71 2.60 1ncaL1 ASP 143 HB3 -0.05 0.04 -0.05 -0.04 2.70 2.60 1ncaL1 ILE 144 H 0.15 0.35 0.26 -0.55 8.25 8.46 1ncaL1 ILE 144 HA 0.06 0.22 0.65 -0.75 4.18 4.35 1ncaL1 ILE 144 HB -0.11 0.07 -0.22 -0.04 1.89 1.58 1ncaL1 ILE 144 HG12 -0.24 -0.03 -0.30 -0.04 1.49 0.88 1ncaL1 ILE 144 HG13 -0.06 0.11 -0.14 -0.04 1.21 1.07 1ncaL1 ILE 144 HG23 -0.38 0.02 -0.10 -0.04 0.93 0.43 1ncaL1 ILE 144 HD13 -0.64 -0.01 -0.17 -0.04 0.88 0.02 1ncaL1 ASN 145 H -0.01 0.59 0.26 -0.55 8.53 8.82 1ncaL1 ASN 145 HA 0.03 0.13 0.82 -0.75 4.76 4.99 1ncaL1 ASN 145 HB2 0.01 -0.01 0.02 -0.04 2.88 2.86 1ncaL1 ASN 145 HB3 -0.01 -0.06 0.13 -0.04 2.79 2.81 1ncaL1 ASN 145 HD21 0.01 0.01 -0.10 -0.04 7.03 6.91 1ncaL1 ASN 145 HD22 -0.01 -0.04 -0.23 -0.04 7.74 7.42 1ncaL1 VAL 146 H -0.02 0.21 0.12 -0.55 8.24 7.99 1ncaL1 VAL 146 HA -0.13 0.35 1.21 -0.75 4.13 4.80 1ncaL1 VAL 146 HB -0.24 0.05 -0.06 -0.04 2.12 1.82 1ncaL1 VAL 146 HG13 -0.19 -0.00 -0.28 -0.04 0.97 0.46 1ncaL1 VAL 146 HG23 -0.08 -0.01 -0.09 -0.04 0.95 0.72 1ncaL1 LYS 147 H -0.13 0.69 0.29 -0.55 8.42 8.71 1ncaL1 LYS 147 HA 0.04 0.17 0.91 -0.75 4.32 4.69 1ncaL1 LYS 147 HB2 -0.04 -0.05 0.04 -0.04 1.87 1.78 1ncaL1 LYS 147 HB3 0.02 0.10 0.02 -0.04 1.79 1.89 1ncaL1 LYS 147 HG2 0.02 0.06 -0.07 -0.04 1.46 1.43 1ncaL1 LYS 147 HG3 -0.01 -0.04 -0.24 -0.04 1.46 1.12 1ncaL1 LYS 147 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 1ncaL1 LYS 147 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 1ncaL1 LYS 147 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1ncaL1 LYS 147 HE3 -0.01 0.00 -0.08 -0.04 2.99 2.86 1ncaL1 TRP 148 H 0.31 0.24 0.18 -0.55 7.97 8.15 1ncaL1 TRP 148 HA 0.01 0.45 1.13 -0.75 4.62 5.45 1ncaL1 TRP 148 HB2 0.01 0.08 0.13 -0.04 3.23 3.40 1ncaL1 TRP 148 HB3 0.03 -0.06 0.04 -0.04 3.23 3.20 1ncaL1 TRP 148 HD1 -0.01 0.01 -0.16 -0.04 7.22 7.02 1ncaL1 TRP 148 HE1 -0.03 -0.06 -0.30 -0.04 10.20 9.77 1ncaL1 TRP 148 HE3 0.12 -0.01 -0.04 -0.04 7.59 7.61 1ncaL1 TRP 148 HZ2 -0.04 0.21 -0.17 -0.04 7.44 7.41 1ncaL1 TRP 148 HZ3 0.19 -0.06 -0.25 -0.04 7.13 6.97 1ncaL1 TRP 148 HH2 0.02 -0.04 -0.49 -0.04 7.19 6.64 1ncaL1 LYS 149 H 0.23 0.46 0.19 -0.55 8.42 8.75 1ncaL1 LYS 149 HA 0.05 0.28 0.77 -0.75 4.32 4.68 1ncaL1 LYS 149 HB2 0.01 -0.08 -0.08 -0.04 1.87 1.68 1ncaL1 LYS 149 HB3 -0.01 -0.11 -0.40 -0.04 1.79 1.22 1ncaL1 LYS 149 HG2 0.01 0.04 -0.43 -0.04 1.46 1.04 1ncaL1 LYS 149 HG3 0.02 0.00 -0.52 -0.04 1.46 0.92 1ncaL1 LYS 149 HD2 -0.02 -0.07 -0.19 -0.04 1.69 1.37 1ncaL1 LYS 149 HD3 -0.01 0.07 -0.15 -0.04 1.68 1.55 1ncaL1 LYS 149 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.87 1ncaL1 LYS 149 HE3 -0.01 -0.03 -0.16 -0.04 2.99 2.75 1ncaL1 ILE 150 H -0.05 0.51 0.15 -0.55 8.25 8.30 1ncaL1 ILE 150 HA -0.29 0.34 1.11 -0.75 4.18 4.58 1ncaL1 ILE 150 HB -0.30 -0.00 0.09 -0.04 1.89 1.64 1ncaL1 ILE 150 HG12 -0.00 0.03 -0.03 -0.04 1.49 1.44 1ncaL1 ILE 150 HG13 0.01 -0.08 -0.12 -0.04 1.21 0.98 1ncaL1 ILE 150 HG23 -0.80 0.02 -0.05 -0.04 0.93 0.06 1ncaL1 ILE 150 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 1ncaL1 ASP 151 H -0.32 0.73 0.28 -0.55 8.40 8.55 1ncaL1 ASP 151 HA -0.12 -0.01 0.38 -0.75 4.63 4.12 1ncaL1 ASP 151 HB2 -0.10 0.07 -0.07 -0.04 2.71 2.57 1ncaL1 ASP 151 HB3 -0.01 0.05 0.28 -0.04 2.70 2.98 1ncaL1 GLY 152 H -0.08 0.11 -0.59 -0.55 8.43 7.33 1ncaL1 GLY 152 HA2 -0.04 -0.01 0.17 -0.51 4.01 3.62 1ncaL1 GLY 152 HA3 -0.04 0.13 0.47 -0.51 4.01 4.06 1ncaL1 SER 153 H -0.06 0.45 -0.47 -0.55 8.46 7.83 1ncaL1 SER 153 HA -0.02 0.02 0.37 -0.75 4.49 4.10 1ncaL1 SER 153 HB2 -0.06 -0.04 -0.08 -0.04 3.95 3.73 1ncaL1 SER 153 HB3 -0.02 -0.03 0.02 -0.04 3.93 3.86 1ncaL1 GLU 154 H -0.00 0.11 0.15 -0.55 8.60 8.31 1ncaL1 GLU 154 HA 0.03 0.24 0.65 -0.75 4.29 4.47 1ncaL1 GLU 154 HB2 0.01 -0.08 0.17 -0.04 2.09 2.16 1ncaL1 GLU 154 HB3 0.03 0.06 0.02 -0.04 1.99 2.05 1ncaL1 GLU 154 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 1ncaL1 GLU 154 HG3 0.00 -0.02 0.10 -0.04 2.34 2.38 1ncaL1 ARG 155 H 0.08 0.35 0.11 -0.55 8.46 8.45 1ncaL1 ARG 155 HA 0.00 0.03 0.65 -0.75 4.34 4.27 1ncaL1 ARG 155 HB2 0.02 -0.06 0.01 -0.04 1.90 1.83 1ncaL1 ARG 155 HB3 0.11 -0.04 0.01 -0.04 1.80 1.83 1ncaL1 ARG 155 HG2 -0.05 -0.00 -0.02 -0.04 1.67 1.55 1ncaL1 ARG 155 HG3 -0.04 0.08 -0.01 -0.04 1.67 1.66 1ncaL1 ARG 155 HD2 -0.02 -0.00 0.15 -0.04 3.22 3.30 1ncaL1 ARG 155 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 1ncaL1 GLN 156 H 0.02 0.13 0.10 -0.55 8.47 8.18 1ncaL1 GLN 156 HA 0.07 0.20 0.44 -0.75 4.36 4.32 1ncaL1 GLN 156 HB2 0.03 0.01 0.05 -0.04 2.15 2.19 1ncaL1 GLN 156 HB3 0.04 -0.03 0.18 -0.04 2.02 2.17 1ncaL1 GLN 156 HG2 0.07 0.03 0.17 -0.04 2.40 2.64 1ncaL1 GLN 156 HG3 0.05 0.02 -0.28 -0.04 2.39 2.15 1ncaL1 GLN 156 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 1ncaL1 GLN 156 HE22 0.03 0.01 -0.04 -0.04 7.69 7.64 1ncaL1 ASN 157 H -0.01 0.11 0.11 -0.55 8.53 8.19 1ncaL1 ASN 157 HA 0.00 0.17 0.86 -0.75 4.76 5.04 1ncaL1 ASN 157 HB2 -0.00 0.03 0.10 -0.04 2.88 2.96 1ncaL1 ASN 157 HB3 -0.00 -0.05 0.03 -0.04 2.79 2.73 1ncaL1 ASN 157 HD21 -0.01 -0.00 -0.04 -0.04 7.03 6.94 1ncaL1 ASN 157 HD22 -0.01 0.00 -0.00 -0.04 7.74 7.69 1ncaL1 GLY 158 H -0.02 0.14 0.16 -0.55 8.43 8.16 1ncaL1 GLY 158 HA2 -0.04 -0.00 0.33 -0.51 4.01 3.79 1ncaL1 GLY 158 HA3 -0.07 0.17 0.50 -0.51 4.01 4.10 1ncaL1 VAL 159 H -0.03 0.08 -0.18 -0.55 8.24 7.56 1ncaL1 VAL 159 HA -0.10 0.39 0.76 -0.75 4.13 4.43 1ncaL1 VAL 159 HB 0.04 -0.01 -0.03 -0.04 2.12 2.08 1ncaL1 VAL 159 HG13 0.14 -0.01 -0.29 -0.04 0.97 0.77 1ncaL1 VAL 159 HG23 -0.08 0.02 -0.32 -0.04 0.95 0.53 1ncaL1 LEU 160 H -0.02 0.57 0.35 -0.55 8.37 8.72 1ncaL1 LEU 160 HA 0.03 0.19 0.98 -0.75 4.35 4.79 1ncaL1 LEU 160 HB2 0.00 -0.08 0.15 -0.04 1.64 1.67 1ncaL1 LEU 160 HB3 0.03 0.04 0.02 -0.04 1.64 1.69 1ncaL1 LEU 160 HG 0.00 0.04 -0.07 -0.04 1.64 1.57 1ncaL1 LEU 160 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.74 1ncaL1 LEU 160 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1ncaL1 ASN 161 H 0.06 0.20 0.13 -0.55 8.53 8.37 1ncaL1 ASN 161 HA -0.06 0.31 1.21 -0.75 4.76 5.47 1ncaL1 ASN 161 HB2 0.04 -0.04 0.10 -0.04 2.88 2.94 1ncaL1 ASN 161 HB3 -0.44 0.08 0.10 -0.04 2.79 2.48 1ncaL1 ASN 161 HD21 0.06 0.03 -0.03 -0.04 7.03 7.04 1ncaL1 ASN 161 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 1ncaL1 SER 162 H -0.17 0.57 0.41 -0.55 8.46 8.73 1ncaL1 SER 162 HA 0.20 0.17 0.90 -0.75 4.49 5.01 1ncaL1 SER 162 HB2 0.07 0.03 -0.19 -0.04 3.95 3.82 1ncaL1 SER 162 HB3 0.04 -0.09 0.02 -0.04 3.93 3.87 1ncaL1 TRP 163 H 0.40 0.23 0.21 -0.55 7.97 8.26 1ncaL1 TRP 163 HA 0.15 0.28 1.38 -0.75 4.62 5.68 1ncaL1 TRP 163 HB2 0.10 -0.08 0.02 -0.04 3.23 3.23 1ncaL1 TRP 163 HB3 0.15 0.30 -0.05 -0.04 3.23 3.59 1ncaL1 TRP 163 HD1 0.24 0.00 0.04 -0.04 7.22 7.46 1ncaL1 TRP 163 HE1 0.17 0.13 0.02 -0.04 10.20 10.48 1ncaL1 TRP 163 HE3 0.07 -0.06 -0.16 -0.04 7.59 7.39 1ncaL1 TRP 163 HZ2 0.02 0.07 0.03 -0.04 7.44 7.52 1ncaL1 TRP 163 HZ3 0.04 0.02 -0.09 -0.04 7.13 7.06 1ncaL1 TRP 163 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 1ncaL1 THR 164 H 0.33 0.58 0.41 -0.55 8.28 9.06 1ncaL1 THR 164 HA 0.15 0.01 0.61 -0.75 4.39 4.40 1ncaL1 THR 164 HB 0.17 -0.24 0.30 -0.04 4.32 4.51 1ncaL1 THR 164 HG23 0.03 0.11 0.00 -0.04 1.22 1.32 1ncaL1 ASP 165 H 0.11 0.09 0.15 -0.55 8.40 8.20 1ncaL1 ASP 165 HA 0.20 0.11 0.69 -0.75 4.63 4.87 1ncaL1 ASP 165 HB2 0.08 -0.00 0.12 -0.04 2.71 2.88 1ncaL1 ASP 165 HB3 0.04 0.06 0.02 -0.04 2.70 2.79 1ncaL1 GLN 166 H -0.02 0.07 0.08 -0.55 8.47 8.05 1ncaL1 GLN 166 HA -0.69 0.27 0.32 -0.75 4.36 3.50 1ncaL1 GLN 166 HB2 -0.28 -0.05 0.11 -0.04 2.15 1.89 1ncaL1 GLN 166 HB3 -0.11 -0.00 0.07 -0.04 2.02 1.93 1ncaL1 GLN 166 HG2 -0.22 0.04 -0.12 -0.04 2.40 2.06 1ncaL1 GLN 166 HG3 -0.71 0.12 -0.18 -0.04 2.39 1.58 1ncaL1 GLN 166 HE21 0.16 0.20 0.17 -0.04 6.97 7.46 1ncaL1 GLN 166 HE22 0.11 0.30 0.06 -0.04 7.69 8.12 1ncaL1 ASP 167 H -0.23 0.53 0.23 -0.55 8.40 8.38 1ncaL1 ASP 167 HA -0.07 0.15 0.69 -0.75 4.63 4.65 1ncaL1 ASP 167 HB2 -0.08 0.17 0.10 -0.04 2.71 2.86 1ncaL1 ASP 167 HB3 -0.08 -0.24 0.12 -0.04 2.70 2.46 1ncaL1 SER 168 H -0.03 0.18 0.19 -0.55 8.46 8.24 1ncaL1 SER 168 HA -0.03 0.23 0.30 -0.75 4.49 4.24 1ncaL1 SER 168 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 1ncaL1 SER 168 HB3 -0.01 0.13 0.07 -0.04 3.93 4.08 1ncaL1 LYS 169 H -0.03 -0.05 -0.18 -0.55 8.42 7.60 1ncaL1 LYS 169 HA -0.02 0.23 0.94 -0.75 4.32 4.72 1ncaL1 LYS 169 HB2 -0.02 -0.07 0.12 -0.04 1.87 1.85 1ncaL1 LYS 169 HB3 -0.02 0.05 0.01 -0.04 1.79 1.79 1ncaL1 LYS 169 HG2 -0.01 0.06 0.01 -0.04 1.46 1.47 1ncaL1 LYS 169 HG3 -0.01 -0.07 -0.19 -0.04 1.46 1.14 1ncaL1 LYS 169 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.65 1ncaL1 LYS 169 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 1ncaL1 LYS 169 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1ncaL1 LYS 169 HE3 -0.02 -0.07 0.02 -0.04 2.99 2.89 1ncaL1 ASP 170 H -0.04 -0.01 -0.02 -0.55 8.40 7.79 1ncaL1 ASP 170 HA -0.04 0.37 1.15 -0.75 4.63 5.36 1ncaL1 ASP 170 HB2 -0.03 0.08 0.14 -0.04 2.71 2.86 1ncaL1 ASP 170 HB3 -0.03 -0.00 -0.11 -0.04 2.70 2.52 1ncaL1 SER 171 H -0.07 0.29 -0.19 -0.55 8.46 7.94 1ncaL1 SER 171 HA -0.12 0.14 0.33 -0.75 4.49 4.09 1ncaL1 SER 171 HB2 -0.13 0.13 -0.23 -0.04 3.95 3.68 1ncaL1 SER 171 HB3 -0.15 0.02 0.22 -0.04 3.93 3.97 1ncaL1 THR 172 H -0.09 -0.12 -0.24 -0.55 8.28 7.28 1ncaL1 THR 172 HA 0.11 0.26 0.90 -0.75 4.39 4.92 1ncaL1 THR 172 HB -0.01 0.12 -0.18 -0.04 4.32 4.21 1ncaL1 THR 172 HG23 0.03 0.07 -0.22 -0.04 1.22 1.06 1ncaL1 TYR 173 H -0.21 0.84 0.22 -0.55 8.29 8.59 1ncaL1 TYR 173 HA -0.10 0.17 0.68 -0.75 4.56 4.55 1ncaL1 TYR 173 HB2 -1.11 0.09 -0.05 -0.04 3.06 1.95 1ncaL1 TYR 173 HB3 -0.17 0.02 0.07 -0.04 2.98 2.86 1ncaL1 TYR 173 HD2 0.03 0.17 -0.12 -0.04 7.15 7.19 1ncaL1 TYR 173 HE2 0.13 -0.03 -0.02 -0.04 6.85 6.89 1ncaL1 SER 174 H 0.20 0.31 0.26 -0.55 8.46 8.67 1ncaL1 SER 174 HA 0.27 0.27 0.79 -0.75 4.49 5.06 1ncaL1 SER 174 HB2 0.05 -0.04 -0.07 -0.04 3.95 3.85 1ncaL1 SER 174 HB3 0.07 0.04 -0.03 -0.04 3.93 3.97 1ncaL1 MET 175 H 0.21 0.37 0.26 -0.55 8.47 8.77 1ncaL1 MET 175 HA -0.13 0.29 1.10 -0.75 4.52 5.03 1ncaL1 MET 175 HB2 -0.40 -0.01 -0.15 -0.04 2.15 1.55 1ncaL1 MET 175 HB3 -0.20 -0.06 0.07 -0.04 2.03 1.79 1ncaL1 MET 175 HG2 -0.57 0.18 0.20 -0.04 2.63 2.40 1ncaL1 MET 175 HG3 -1.94 -0.04 0.02 -0.04 2.56 0.56 1ncaL1 MET 175 HE3 -0.58 0.01 -0.05 -0.04 2.10 1.45 1ncaL1 SER 176 H -0.12 0.49 0.43 -0.55 8.46 8.71 1ncaL1 SER 176 HA 0.09 0.29 1.12 -0.75 4.49 5.23 1ncaL1 SER 176 HB2 0.05 -0.07 0.07 -0.04 3.95 3.95 1ncaL1 SER 176 HB3 0.02 0.01 -0.05 -0.04 3.93 3.86 1ncaL1 SER 177 H 0.02 0.49 0.24 -0.55 8.46 8.66 1ncaL1 SER 177 HA 0.05 0.18 0.71 -0.75 4.49 4.67 1ncaL1 SER 177 HB2 -0.03 0.01 -0.20 -0.04 3.95 3.69 1ncaL1 SER 177 HB3 0.14 -0.01 0.06 -0.04 3.93 4.08 1ncaL1 THR 178 H 0.04 0.66 0.27 -0.55 8.28 8.71 1ncaL1 THR 178 HA 0.01 0.25 1.11 -0.75 4.39 5.01 1ncaL1 THR 178 HB -0.04 -0.04 0.20 -0.04 4.32 4.40 1ncaL1 THR 178 HG23 -0.09 -0.00 -0.18 -0.04 1.22 0.91 1ncaL1 LEU 179 H -0.42 0.68 0.24 -0.55 8.37 8.33 1ncaL1 LEU 179 HA -0.41 0.22 0.70 -0.75 4.35 4.10 1ncaL1 LEU 179 HB2 -2.04 -0.02 -0.04 -0.04 1.64 -0.50 1ncaL1 LEU 179 HB3 -1.30 -0.02 0.20 -0.04 1.64 0.48 1ncaL1 LEU 179 HG -0.40 -0.03 -0.23 -0.04 1.64 0.94 1ncaL1 LEU 179 HD13 -0.33 0.02 -0.09 -0.04 0.93 0.48 1ncaL1 LEU 179 HD23 -0.56 -0.02 -0.08 -0.04 0.89 0.19 1ncaL1 THR 180 H -0.17 0.62 0.26 -0.55 8.28 8.44 1ncaL1 THR 180 HA -0.16 0.11 1.07 -0.75 4.39 4.66 1ncaL1 THR 180 HB -0.08 0.01 0.12 -0.04 4.32 4.33 1ncaL1 THR 180 HG23 -0.07 -0.01 -0.03 -0.04 1.22 1.07 1ncaL1 LEU 181 H -0.10 0.85 0.44 -0.55 8.37 9.01 1ncaL1 LEU 181 HA -0.03 0.13 0.81 -0.75 4.35 4.50 1ncaL1 LEU 181 HB2 -0.01 0.02 -0.08 -0.04 1.64 1.54 1ncaL1 LEU 181 HB3 0.07 -0.10 0.10 -0.04 1.64 1.67 1ncaL1 LEU 181 HG -0.02 0.10 -0.20 -0.04 1.64 1.48 1ncaL1 LEU 181 HD13 -0.05 -0.00 -0.28 -0.04 0.93 0.56 1ncaL1 LEU 181 HD23 0.21 -0.02 -0.16 -0.04 0.89 0.88 1ncaL1 THR 182 H 0.03 0.12 0.18 -0.55 8.28 8.07 1ncaL1 THR 182 HA 0.01 0.26 0.84 -0.75 4.39 4.74 1ncaL1 THR 182 HB 0.03 -0.10 0.04 -0.04 4.32 4.25 1ncaL1 THR 182 HG23 0.01 0.05 0.06 -0.04 1.22 1.30 1ncaL1 LYS 183 H 0.02 0.67 0.24 -0.55 8.42 8.80 1ncaL1 LYS 183 HA 0.11 0.05 0.20 -0.75 4.32 3.92 1ncaL1 LYS 183 HB2 0.03 0.27 0.04 -0.04 1.87 2.17 1ncaL1 LYS 183 HB3 0.04 -0.06 0.13 -0.04 1.79 1.86 1ncaL1 LYS 183 HG2 0.10 -0.08 -0.04 -0.04 1.46 1.40 1ncaL1 LYS 183 HG3 0.06 0.04 -0.03 -0.04 1.46 1.48 1ncaL1 LYS 183 HD2 0.03 0.05 0.07 -0.04 1.69 1.79 1ncaL1 LYS 183 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.59 1ncaL1 LYS 183 HE2 0.03 0.09 -0.01 -0.04 2.99 3.06 1ncaL1 LYS 183 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1ncaL1 ASP 184 H 0.05 0.13 -0.16 -0.55 8.40 7.87 1ncaL1 ASP 184 HA 0.04 0.09 0.22 -0.75 4.63 4.23 1ncaL1 ASP 184 HB2 0.03 -0.03 -0.02 -0.04 2.71 2.65 1ncaL1 ASP 184 HB3 0.02 0.06 -0.01 -0.04 2.70 2.72 1ncaL1 GLU 185 H 0.09 0.22 -0.32 -0.55 8.60 8.04 1ncaL1 GLU 185 HA 0.10 0.12 0.59 -0.75 4.29 4.35 1ncaL1 GLU 185 HB2 0.08 -0.07 0.10 -0.04 2.09 2.16 1ncaL1 GLU 185 HB3 0.12 0.01 0.12 -0.04 1.99 2.20 1ncaL1 GLU 185 HG2 0.22 0.03 -0.04 -0.04 2.34 2.51 1ncaL1 GLU 185 HG3 0.15 0.02 0.05 -0.04 2.34 2.51 1ncaL1 TYR 186 H 0.22 0.50 -0.11 -0.55 8.29 8.34 1ncaL1 TYR 186 HA 0.26 0.01 0.30 -0.75 4.56 4.38 1ncaL1 TYR 186 HB2 0.00 -0.06 -0.04 -0.04 3.06 2.93 1ncaL1 TYR 186 HB3 0.02 0.18 0.16 -0.04 2.98 3.30 1ncaL1 TYR 186 HD2 -0.19 -0.01 -0.07 -0.04 7.15 6.84 1ncaL1 TYR 186 HE2 -0.40 -0.02 -0.06 -0.04 6.85 6.33 1ncaL1 GLU 187 H 0.08 0.59 0.02 -0.55 8.60 8.74 1ncaL1 GLU 187 HA -0.16 0.11 0.46 -0.75 4.29 3.95 1ncaL1 GLU 187 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.05 1ncaL1 GLU 187 HB3 -0.02 -0.03 0.08 -0.04 1.99 1.98 1ncaL1 GLU 187 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.28 1ncaL1 GLU 187 HG3 0.10 0.17 0.03 -0.04 2.34 2.60 1ncaL1 ARG 188 H -0.00 0.23 -0.68 -0.55 8.46 7.46 1ncaL1 ARG 188 HA -0.13 0.02 0.59 -0.75 4.34 4.07 1ncaL1 ARG 188 HB2 -0.04 0.13 0.21 -0.04 1.90 2.16 1ncaL1 ARG 188 HB3 -0.36 -0.07 0.02 -0.04 1.80 1.35 1ncaL1 ARG 188 HG2 -0.11 -0.08 0.04 -0.04 1.67 1.49 1ncaL1 ARG 188 HG3 -0.08 -0.03 0.05 -0.04 1.67 1.56 1ncaL1 ARG 188 HD2 -0.02 -0.10 -0.03 -0.04 3.22 3.03 1ncaL1 ARG 188 HD3 -0.01 0.29 0.02 -0.04 3.22 3.48 1ncaL1 HIS 189 H 0.01 0.39 -0.24 -0.55 8.41 8.03 1ncaL1 HIS 189 HA -0.08 0.16 0.99 -0.75 4.63 4.95 1ncaL1 HIS 189 HB2 0.02 0.13 0.05 -0.04 3.26 3.42 1ncaL1 HIS 189 HB3 -0.30 -0.19 0.07 -0.04 3.20 2.74 1ncaL1 HIS 189 HD2 0.03 0.17 -0.05 -0.04 6.97 7.08 1ncaL1 HIS 189 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.61 1ncaL1 ASN 190 H -0.04 -0.03 0.16 -0.55 8.53 8.08 1ncaL1 ASN 190 HA 0.01 0.23 0.68 -0.75 4.76 4.93 1ncaL1 ASN 190 HB2 -0.05 -0.02 0.04 -0.04 2.88 2.81 1ncaL1 ASN 190 HB3 -0.04 0.13 0.01 -0.04 2.79 2.84 1ncaL1 ASN 190 HD21 -0.04 -0.00 -0.05 -0.04 7.03 6.89 1ncaL1 ASN 190 HD22 -0.05 0.12 -0.25 -0.04 7.74 7.52 1ncaL1 SER 191 H -0.16 0.02 0.22 -0.55 8.46 8.00 1ncaL1 SER 191 HA -0.15 0.32 0.92 -0.75 4.49 4.82 1ncaL1 SER 191 HB2 -0.12 -0.17 0.17 -0.04 3.95 3.78 1ncaL1 SER 191 HB3 -0.09 0.08 0.03 -0.04 3.93 3.91 1ncaL1 TYR 192 H -0.11 0.45 0.32 -0.55 8.29 8.39 1ncaL1 TYR 192 HA 0.11 0.15 0.93 -0.75 4.56 5.00 1ncaL1 TYR 192 HB2 -0.26 -0.01 0.12 -0.04 3.06 2.88 1ncaL1 TYR 192 HB3 0.42 0.01 0.01 -0.04 2.98 3.38 1ncaL1 TYR 192 HD2 -0.10 0.10 -0.12 -0.04 7.15 6.99 1ncaL1 TYR 192 HE2 -0.03 0.07 -0.22 -0.04 6.85 6.63 1ncaL1 THR 193 H 0.26 0.44 0.28 -0.55 8.28 8.71 1ncaL1 THR 193 HA 0.04 0.26 0.91 -0.75 4.39 4.84 1ncaL1 THR 193 HB 0.01 -0.03 -0.00 -0.04 4.32 4.25 1ncaL1 THR 193 HG23 -0.06 0.01 -0.29 -0.04 1.22 0.84 1ncaL1 CYS 194 H -0.21 0.77 0.25 -0.55 8.50 8.76 1ncaL1 CYS 194 HA -0.96 0.17 0.67 -0.75 4.58 3.70 1ncaL1 CYS 194 HB2 -1.07 -0.01 -0.13 -0.04 2.97 1.71 1ncaL1 CYS 194 HB3 -0.36 0.02 0.14 -0.04 2.97 2.72 1ncaL1 GLU 195 H -0.28 0.73 0.26 -0.55 8.60 8.76 1ncaL1 GLU 195 HA -0.12 0.21 0.87 -0.75 4.29 4.50 1ncaL1 GLU 195 HB2 -0.09 -0.04 -0.08 -0.04 2.09 1.84 1ncaL1 GLU 195 HB3 -0.10 -0.01 0.09 -0.04 1.99 1.93 1ncaL1 GLU 195 HG2 -0.06 0.05 -0.15 -0.04 2.34 2.14 1ncaL1 GLU 195 HG3 -0.05 -0.01 -0.10 -0.04 2.34 2.15 1ncaL1 ALA 196 H -0.10 0.81 0.28 -0.55 8.40 8.84 1ncaL1 ALA 196 HA -0.11 0.31 1.09 -0.75 4.34 4.88 1ncaL1 ALA 196 HB3 -0.14 -0.02 -0.08 -0.04 1.41 1.13 1ncaL1 THR 197 H -0.05 0.64 0.29 -0.55 8.28 8.62 1ncaL1 THR 197 HA -0.01 0.15 0.85 -0.75 4.39 4.63 1ncaL1 THR 197 HB -0.02 -0.06 0.09 -0.04 4.32 4.29 1ncaL1 THR 197 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1ncaL1 HIS 198 H 0.06 0.35 0.10 -0.55 8.41 8.37 1ncaL1 HIS 198 HA -0.04 0.19 0.81 -0.75 4.63 4.84 1ncaL1 HIS 198 HB2 -0.11 0.00 -0.29 -0.04 3.26 2.83 1ncaL1 HIS 198 HB3 -0.03 -0.02 -0.04 -0.04 3.20 3.06 1ncaL1 HIS 198 HD2 -0.12 0.00 -0.05 -0.04 6.97 6.76 1ncaL1 HIS 198 HE1 0.15 0.31 -0.29 -0.04 7.75 7.88 1ncaL1 LYS 199 H -0.47 0.24 0.13 -0.55 8.42 7.76 1ncaL1 LYS 199 HA -0.08 0.07 0.33 -0.75 4.32 3.89 1ncaL1 LYS 199 HB2 -0.21 -0.01 0.17 -0.04 1.87 1.78 1ncaL1 LYS 199 HB3 -0.24 0.03 0.13 -0.04 1.79 1.66 1ncaL1 LYS 199 HG2 -0.01 0.02 -0.12 -0.04 1.46 1.31 1ncaL1 LYS 199 HG3 -0.04 -0.00 0.07 -0.04 1.46 1.44 1ncaL1 LYS 199 HD2 -0.06 -0.02 0.04 -0.04 1.69 1.61 1ncaL1 LYS 199 HD3 -0.04 0.01 0.05 -0.04 1.68 1.66 1ncaL1 LYS 199 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1ncaL1 LYS 199 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1ncaL1 THR 200 H 0.21 0.05 -0.39 -0.55 8.28 7.60 1ncaL1 THR 200 HA 0.09 0.02 0.31 -0.75 4.39 4.05 1ncaL1 THR 200 HB 0.16 0.01 -0.03 -0.04 4.32 4.42 1ncaL1 THR 200 HG23 0.10 -0.02 0.01 -0.04 1.22 1.26 1ncaL1 SER 201 H 0.04 0.52 -0.29 -0.55 8.46 8.18 1ncaL1 SER 201 HA 0.03 0.02 0.44 -0.75 4.49 4.22 1ncaL1 SER 201 HB2 0.04 0.04 -0.31 -0.04 3.95 3.68 1ncaL1 SER 201 HB3 0.02 0.19 -0.09 -0.04 3.93 4.01 1ncaL1 THR 202 H 0.01 0.06 0.16 -0.55 8.28 7.96 1ncaL1 THR 202 HA 0.00 0.12 0.62 -0.75 4.39 4.37 1ncaL1 THR 202 HB 0.00 0.03 0.10 -0.04 4.32 4.41 1ncaL1 THR 202 HG23 0.01 -0.01 0.13 -0.04 1.22 1.31 1ncaL1 SER 203 H 0.01 -0.02 0.13 -0.55 8.46 8.02 1ncaL1 SER 203 HA -0.00 0.11 0.21 -0.75 4.49 4.06 1ncaL1 SER 203 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 1ncaL1 SER 203 HB3 -0.00 0.07 0.04 -0.04 3.93 3.99 1ncaL1 PRO 204 HA -0.02 0.14 0.58 -0.51 4.44 4.63 1ncaL1 PRO 204 HB2 -0.03 -0.04 -0.02 -0.04 2.28 2.14 1ncaL1 PRO 204 HB3 -0.03 0.01 -0.08 -0.04 2.02 1.88 1ncaL1 PRO 204 HG2 -0.02 -0.01 0.02 -0.04 2.03 1.98 1ncaL1 PRO 204 HG3 -0.02 0.07 0.02 -0.04 2.03 2.06 1ncaL1 PRO 204 HD2 -0.01 0.04 0.17 -0.04 3.68 3.84 1ncaL1 PRO 204 HD3 -0.01 0.23 0.23 -0.04 3.65 4.06 1ncaL1 ILE 205 H -0.03 0.55 0.37 -0.55 8.25 8.59 1ncaL1 ILE 205 HA -0.02 0.05 0.50 -0.75 4.18 3.95 1ncaL1 ILE 205 HB -0.06 -0.07 0.18 -0.04 1.89 1.89 1ncaL1 ILE 205 HG12 -0.03 0.02 0.03 -0.04 1.49 1.47 1ncaL1 ILE 205 HG13 -0.01 0.03 0.03 -0.04 1.21 1.22 1ncaL1 ILE 205 HG23 -0.04 0.02 -0.04 -0.04 0.93 0.83 1ncaL1 ILE 205 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 1ncaL1 VAL 206 H -0.03 0.20 0.21 -0.55 8.24 8.06 1ncaL1 VAL 206 HA -0.08 0.21 1.07 -0.75 4.13 4.57 1ncaL1 VAL 206 HB -0.03 -0.01 0.10 -0.04 2.12 2.14 1ncaL1 VAL 206 HG13 -0.04 -0.03 -0.20 -0.04 0.97 0.66 1ncaL1 VAL 206 HG23 -0.04 0.04 -0.30 -0.04 0.95 0.61 1ncaL1 LYS 207 H -0.11 0.78 0.31 -0.55 8.42 8.85 1ncaL1 LYS 207 HA -0.03 0.19 0.86 -0.75 4.32 4.59 1ncaL1 LYS 207 HB2 -0.08 -0.01 -0.06 -0.04 1.87 1.67 1ncaL1 LYS 207 HB3 -0.07 -0.09 -0.04 -0.04 1.79 1.56 1ncaL1 LYS 207 HG2 -0.05 -0.05 -0.11 -0.04 1.46 1.21 1ncaL1 LYS 207 HG3 -0.03 0.02 0.13 -0.04 1.46 1.54 1ncaL1 LYS 207 HD2 -0.03 0.20 0.20 -0.04 1.69 2.01 1ncaL1 LYS 207 HD3 -0.04 -0.10 -0.13 -0.04 1.68 1.37 1ncaL1 LYS 207 HE2 -0.01 -0.07 0.09 -0.04 2.99 2.95 1ncaL1 LYS 207 HE3 -0.02 0.44 0.19 -0.04 2.99 3.55 1ncaL1 SER 208 H 0.01 0.27 0.18 -0.55 8.46 8.38 1ncaL1 SER 208 HA 0.07 0.27 1.09 -0.75 4.49 5.17 1ncaL1 SER 208 HB2 0.01 -0.02 -0.06 -0.04 3.95 3.85 1ncaL1 SER 208 HB3 0.00 0.05 0.10 -0.04 3.93 4.04 1ncaL1 PHE 209 H 0.04 0.51 0.38 -0.55 8.34 8.72 1ncaL1 PHE 209 HA 0.03 0.13 0.57 -0.75 4.62 4.59 1ncaL1 PHE 209 HB2 0.01 0.00 0.05 -0.04 3.15 3.18 1ncaL1 PHE 209 HB3 0.02 -0.00 -0.29 -0.04 3.06 2.75 1ncaL1 PHE 209 HD2 0.12 -0.05 -0.16 -0.04 7.28 7.15 1ncaL1 PHE 209 HE2 0.11 -0.03 -0.05 -0.04 7.38 7.36 1ncaL1 PHE 209 HZ 0.06 0.02 -0.03 -0.04 7.32 7.33 1ncaL1 ASN 210 H 0.19 0.40 0.02 -0.55 8.53 8.59 1ncaL1 ASN 210 HA -0.19 0.04 0.14 -0.75 4.76 4.01 1ncaL1 ASN 210 HB2 -0.11 0.10 0.32 -0.04 2.88 3.15 1ncaL1 ASN 210 HB3 -0.01 -0.00 0.07 -0.04 2.79 2.81 1ncaL1 ASN 210 HD21 -0.04 -0.03 0.13 -0.04 7.03 7.05 1ncaL1 ASN 210 HD22 -0.13 0.57 0.28 -0.04 7.74 8.42 1ncaL1 ARG 211 H 0.30 0.13 0.11 -0.55 8.46 8.45 1ncaL1 ARG 211 HA 0.18 0.01 0.39 -0.75 4.34 4.16 1ncaL1 ARG 211 HB2 0.12 0.01 0.14 -0.04 1.90 2.13 1ncaL1 ARG 211 HB3 0.10 0.01 0.07 -0.04 1.80 1.93 1ncaL1 ARG 211 HG2 0.20 0.01 0.09 -0.04 1.67 1.93 1ncaL1 ARG 211 HG3 0.32 -0.01 0.14 -0.04 1.67 2.08 1ncaL1 ARG 211 HD2 0.11 0.03 0.03 -0.04 3.22 3.35 1ncaL1 ARG 211 HD3 0.19 0.02 0.03 -0.04 3.22 3.42 1ncaL1 ASN 212 H 0.07 0.28 0.31 -0.55 8.53 8.64 1ncaL1 ASN 212 HA 0.04 0.06 0.55 -0.75 4.76 4.65 1ncaL1 ASN 212 HB2 0.05 0.16 -0.09 -0.04 2.88 2.96 1ncaL1 ASN 212 HB3 0.03 0.04 -0.03 -0.04 2.79 2.79 1ncaL1 ASN 212 HD21 0.02 -0.07 0.08 -0.04 7.03 7.02 1ncaL1 ASN 212 HD22 0.04 0.36 0.22 -0.04 7.74 8.32 1ncaL1 GLU 213 H 0.02 0.13 0.15 -0.55 8.60 8.36 1ncaL1 GLU 213 HA 0.02 -0.00 0.39 -0.75 4.29 3.94 1ncaL1 GLU 213 HB2 0.02 0.04 0.12 -0.04 2.09 2.23 1ncaL1 GLU 213 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 1ncaL1 GLU 213 HG2 0.02 0.04 0.03 -0.04 2.34 2.38 1ncaL1 GLU 213 HG3 0.02 0.00 0.01 -0.04 2.34 2.33 1ncaL1 CYS 214 H 0.01 0.08 0.11 -0.55 8.50 8.15 1ncaL1 CYS 214 HA 0.01 0.25 0.69 -0.75 4.58 4.77 1ncaL1 CYS 214 HB2 0.01 -0.01 0.10 -0.04 2.97 3.03 1ncaL1 CYS 214 HB3 0.01 0.03 0.08 -0.04 2.97 3.05