============================================================================= 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. PHE 27 1.000 -45.605 83.815 70.239 -99.200 -91.000 PHE 29 1.000 -45.069 77.475 71.803 -99.200 -91.000 TYR 32 0.840 -49.772 82.904 67.215 -99.200 -91.000 TRP 36 1.040 -37.105 74.200 65.344 -99.200 -91.000 TRP6 36 1.020 -35.505 75.411 66.591 -99.200 -91.000 TRP 47 1.040 -40.430 74.721 56.876 -99.200 -91.000 TRP6 47 1.020 -41.034 72.571 56.084 -99.200 -91.000 HIS 56 0.900 -52.707 68.152 63.296 -99.200 -91.000 TYR 58 0.840 -47.896 68.553 57.420 -99.200 -91.000 TYR 59 0.840 -40.517 66.199 60.725 -99.200 -91.000 PHE 67 1.000 -32.319 67.656 61.535 -99.200 -91.000 TYR 79 0.840 -38.312 71.073 74.050 -99.200 -91.000 TYR 93 0.840 -30.066 73.760 62.240 -99.200 -91.000 TYR 94 0.840 -31.705 82.290 61.601 -99.200 -91.000 PHE 99 1.000 -51.113 85.651 58.730 -99.200 -91.000 TYR 104 0.840 -45.292 86.671 57.052 -99.200 -91.000 PHE 105 1.000 -41.213 80.306 57.387 -99.200 -91.000 TRP 108 1.040 -37.679 85.057 60.629 -99.200 -91.000 TRP6 108 1.020 -36.468 83.537 59.268 -99.200 -91.000 TYR 127 0.840 0.580 84.241 66.060 -99.200 -91.000 TYR 143 0.840 -11.233 81.299 65.261 -99.200 -91.000 PHE 144 1.000 -13.996 73.473 64.007 -99.200 -91.000 TRP 152 1.040 -9.053 96.493 67.415 -99.200 -91.000 TRP6 152 1.020 -6.722 96.153 67.387 -99.200 -91.000 HIS 162 0.900 -12.330 98.661 57.812 -99.200 -91.000 PHE 164 1.000 -10.518 92.928 56.944 -99.200 -91.000 TYR 173 0.840 -14.189 78.636 61.328 -99.200 -91.000 TRP 186 1.040 0.551 102.082 68.507 -99.200 -91.000 TRP6 186 1.020 2.259 101.487 66.990 -99.200 -91.000 HIS 197 0.900 -12.177 79.292 70.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b2xH1 GLU 1 HA 0.03 -0.08 0.21 -0.75 4.29 3.70 2b2xH1 GLU 1 HB2 0.02 -0.02 0.06 -0.04 2.09 2.10 2b2xH1 GLU 1 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 2b2xH1 GLU 1 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.22 2b2xH1 GLU 1 HG3 0.02 0.15 -0.29 -0.04 2.34 2.18 2b2xH1 VAL 2 H 0.03 0.02 0.11 -0.55 8.24 7.85 2b2xH1 VAL 2 HA 0.18 0.13 0.57 -0.75 4.13 4.26 2b2xH1 VAL 2 HB -0.11 -0.04 -0.02 -0.04 2.12 1.91 2b2xH1 VAL 2 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 2b2xH1 VAL 2 HG23 -0.06 -0.01 0.01 -0.04 0.95 0.85 2b2xH1 GLN 3 H 0.20 0.59 0.40 -0.55 8.47 9.12 2b2xH1 GLN 3 HA 0.06 0.08 0.66 -0.75 4.36 4.40 2b2xH1 GLN 3 HB2 0.04 0.15 -0.33 -0.04 2.15 1.96 2b2xH1 GLN 3 HB3 0.03 -0.04 -0.06 -0.04 2.02 1.91 2b2xH1 GLN 3 HG2 0.03 -0.03 -0.19 -0.04 2.40 2.16 2b2xH1 GLN 3 HG3 0.04 -0.01 0.13 -0.04 2.39 2.50 2b2xH1 GLN 3 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.85 2b2xH1 GLN 3 HE22 0.01 0.01 -0.10 -0.04 7.69 7.56 2b2xH1 LEU 4 H 0.05 0.32 0.18 -0.55 8.37 8.36 2b2xH1 LEU 4 HA 0.01 0.35 0.94 -0.75 4.35 4.91 2b2xH1 LEU 4 HB2 0.01 -0.01 -0.22 -0.04 1.64 1.38 2b2xH1 LEU 4 HB3 -0.05 -0.06 -0.16 -0.04 1.64 1.33 2b2xH1 LEU 4 HG 0.10 -0.03 -0.51 -0.04 1.64 1.15 2b2xH1 LEU 4 HD13 -0.08 -0.02 -0.43 -0.04 0.93 0.36 2b2xH1 LEU 4 HD23 0.14 0.02 -0.12 -0.04 0.89 0.89 2b2xH1 VAL 5 H -0.03 0.50 0.23 -0.55 8.24 8.38 2b2xH1 VAL 5 HA 0.03 0.03 1.07 -0.75 4.13 4.51 2b2xH1 VAL 5 HB -0.02 -0.01 0.18 -0.04 2.12 2.24 2b2xH1 VAL 5 HG13 0.01 0.02 -0.07 -0.04 0.97 0.88 2b2xH1 VAL 5 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.74 2b2xH1 GLU 6 H 0.07 -0.02 0.20 -0.55 8.60 8.30 2b2xH1 GLU 6 HA 0.14 0.23 0.75 -0.75 4.29 4.65 2b2xH1 GLU 6 HB2 0.13 0.02 -0.14 -0.04 2.09 2.07 2b2xH1 GLU 6 HB3 0.26 0.06 0.03 -0.04 1.99 2.30 2b2xH1 GLU 6 HG2 0.31 0.22 0.07 -0.04 2.34 2.90 2b2xH1 GLU 6 HG3 0.05 0.03 0.03 -0.04 2.34 2.41 2b2xH1 SER 7 H 0.16 0.42 0.43 -0.55 8.46 8.93 2b2xH1 SER 7 HA 0.03 0.09 0.71 -0.75 4.49 4.57 2b2xH1 SER 7 HB2 0.03 -0.02 0.01 -0.04 3.95 3.93 2b2xH1 SER 7 HB3 0.01 -0.01 0.09 -0.04 3.93 3.99 2b2xH1 GLY 8 H -0.01 0.19 0.20 -0.55 8.43 8.26 2b2xH1 GLY 8 HA2 -0.04 0.05 0.39 -0.51 4.01 3.90 2b2xH1 GLY 8 HA3 -0.06 0.24 0.87 -0.51 4.01 4.56 2b2xH1 GLY 9 H -0.03 -0.07 -0.14 -0.55 8.43 7.64 2b2xH1 GLY 9 HA2 -0.11 0.06 0.29 -0.51 4.01 3.74 2b2xH1 GLY 9 HA3 -0.05 -0.05 0.11 -0.51 4.01 3.51 2b2xH1 GLY 10 H -0.06 0.24 0.43 -0.55 8.43 8.49 2b2xH1 GLY 10 HA2 -0.05 0.01 0.37 -0.51 4.01 3.83 2b2xH1 GLY 10 HA3 -0.05 0.14 0.55 -0.51 4.01 4.15 2b2xH1 LEU 11 H -0.03 0.14 0.19 -0.55 8.37 8.12 2b2xH1 LEU 11 HA -0.00 0.19 0.81 -0.75 4.35 4.60 2b2xH1 LEU 11 HB2 -0.04 -0.04 0.09 -0.04 1.64 1.61 2b2xH1 LEU 11 HB3 0.01 -0.01 0.17 -0.04 1.64 1.76 2b2xH1 LEU 11 HG 0.09 -0.00 -0.28 -0.04 1.64 1.40 2b2xH1 LEU 11 HD13 0.18 0.02 -0.09 -0.04 0.93 1.00 2b2xH1 LEU 11 HD23 0.20 0.04 -0.13 -0.04 0.89 0.96 2b2xH1 VAL 12 H 0.03 0.63 0.42 -0.55 8.24 8.77 2b2xH1 VAL 12 HA 0.00 0.09 0.73 -0.75 4.13 4.20 2b2xH1 VAL 12 HB -0.04 0.06 -0.21 -0.04 2.12 1.89 2b2xH1 VAL 12 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 2b2xH1 VAL 12 HG23 -0.03 0.04 -0.11 -0.04 0.95 0.82 2b2xH1 GLN 13 H 0.01 0.09 0.12 -0.55 8.47 8.14 2b2xH1 GLN 13 HA 0.04 0.38 0.57 -0.75 4.36 4.60 2b2xH1 GLN 13 HB2 0.01 -0.07 0.05 -0.04 2.15 2.10 2b2xH1 GLN 13 HB3 0.01 0.06 0.04 -0.04 2.02 2.10 2b2xH1 GLN 13 HG2 0.03 0.16 0.10 -0.04 2.40 2.65 2b2xH1 GLN 13 HG3 0.02 -0.07 0.05 -0.04 2.39 2.35 2b2xH1 GLN 13 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 2b2xH1 GLN 13 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 2b2xH1 PRO 14 HA 0.02 0.09 0.28 -0.51 4.44 4.33 2b2xH1 PRO 14 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 2b2xH1 PRO 14 HB3 0.02 -0.02 0.06 -0.04 2.02 2.03 2b2xH1 PRO 14 HG2 0.01 -0.01 -0.02 -0.04 2.03 1.98 2b2xH1 PRO 14 HG3 0.03 0.03 -0.15 -0.04 2.03 1.89 2b2xH1 PRO 14 HD2 0.02 0.11 0.02 -0.04 3.68 3.79 2b2xH1 PRO 14 HD3 0.03 0.20 -0.32 -0.04 3.65 3.53 2b2xH1 GLY 15 H 0.01 0.78 0.20 -0.55 8.43 8.87 2b2xH1 GLY 15 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 2b2xH1 GLY 15 HA3 0.00 0.10 0.63 -0.51 4.01 4.23 2b2xH1 GLY 16 H 0.00 0.49 -0.27 -0.55 8.43 8.11 2b2xH1 GLY 16 HA2 -0.01 0.07 0.54 -0.51 4.01 4.10 2b2xH1 GLY 16 HA3 -0.01 0.06 0.28 -0.51 4.01 3.83 2b2xH1 SER 17 H -0.04 0.17 0.22 -0.55 8.46 8.26 2b2xH1 SER 17 HA -0.07 0.33 1.03 -0.75 4.49 5.03 2b2xH1 SER 17 HB2 -0.04 -0.05 0.01 -0.04 3.95 3.83 2b2xH1 SER 17 HB3 -0.05 -0.04 0.07 -0.04 3.93 3.87 2b2xH1 LEU 18 H -0.16 0.63 0.33 -0.55 8.37 8.62 2b2xH1 LEU 18 HA -0.12 0.08 0.61 -0.75 4.35 4.17 2b2xH1 LEU 18 HB2 -0.13 0.04 -0.40 -0.04 1.64 1.11 2b2xH1 LEU 18 HB3 -0.25 -0.06 -0.07 -0.04 1.64 1.22 2b2xH1 LEU 18 HG -0.18 0.04 -0.15 -0.04 1.64 1.31 2b2xH1 LEU 18 HD13 -0.09 0.01 0.00 -0.04 0.93 0.82 2b2xH1 LEU 18 HD23 -0.18 -0.02 -0.13 -0.04 0.89 0.52 2b2xH1 ARG 19 H -0.12 0.24 0.15 -0.55 8.46 8.17 2b2xH1 ARG 19 HA -0.20 0.22 1.16 -0.75 4.34 4.77 2b2xH1 ARG 19 HB2 -0.09 -0.05 -0.01 -0.04 1.90 1.71 2b2xH1 ARG 19 HB3 -0.06 -0.00 0.13 -0.04 1.80 1.83 2b2xH1 ARG 19 HG2 0.04 0.11 -0.24 -0.04 1.67 1.55 2b2xH1 ARG 19 HG3 -0.07 -0.05 -0.07 -0.04 1.67 1.45 2b2xH1 ARG 19 HD2 -0.09 -0.02 -0.06 -0.04 3.22 3.01 2b2xH1 ARG 19 HD3 -0.03 -0.00 -0.08 -0.04 3.22 3.06 2b2xH1 LEU 20 H -0.31 0.65 0.36 -0.55 8.37 8.52 2b2xH1 LEU 20 HA -0.13 0.28 0.91 -0.75 4.35 4.66 2b2xH1 LEU 20 HB2 -0.91 -0.10 0.05 -0.04 1.64 0.64 2b2xH1 LEU 20 HB3 -0.37 0.01 0.08 -0.04 1.64 1.32 2b2xH1 LEU 20 HG -0.63 0.05 -0.09 -0.04 1.64 0.94 2b2xH1 LEU 20 HD13 -0.83 -0.02 -0.12 -0.04 0.93 -0.07 2b2xH1 LEU 20 HD23 -0.29 0.01 -0.36 -0.04 0.89 0.21 2b2xH1 SER 21 H 0.10 0.54 0.39 -0.55 8.46 8.94 2b2xH1 SER 21 HA 0.09 0.29 0.99 -0.75 4.49 5.11 2b2xH1 SER 21 HB2 -0.19 -0.02 0.03 -0.04 3.95 3.73 2b2xH1 SER 21 HB3 0.13 0.02 -0.21 -0.04 3.93 3.83 2b2xH1 CYS 22 H -0.11 0.51 0.33 -0.55 8.50 8.68 2b2xH1 CYS 22 HA 0.00 0.34 0.93 -0.75 4.58 5.09 2b2xH1 CYS 22 HB2 -0.22 -0.01 -0.19 -0.04 2.97 2.51 2b2xH1 CYS 22 HB3 -0.17 -0.06 0.05 -0.04 2.97 2.74 2b2xH1 ALA 23 H -0.08 0.48 0.28 -0.55 8.40 8.54 2b2xH1 ALA 23 HA -0.24 0.26 0.99 -0.75 4.34 4.59 2b2xH1 ALA 23 HB3 -0.10 0.01 0.12 -0.04 1.41 1.40 2b2xH1 ALA 24 H -0.38 0.74 0.46 -0.55 8.40 8.68 2b2xH1 ALA 24 HA -0.07 0.27 1.08 -0.75 4.34 4.87 2b2xH1 ALA 24 HB3 -0.33 -0.04 0.04 -0.04 1.41 1.05 2b2xH1 SER 25 H -0.04 0.55 0.41 -0.55 8.46 8.83 2b2xH1 SER 25 HA -0.20 0.05 0.62 -0.75 4.49 4.20 2b2xH1 SER 25 HB2 -0.05 -0.03 0.10 -0.04 3.95 3.93 2b2xH1 SER 25 HB3 -0.09 0.12 -0.12 -0.04 3.93 3.79 2b2xH1 GLY 26 H -0.05 0.15 0.15 -0.55 8.43 8.13 2b2xH1 GLY 26 HA2 0.04 0.05 0.27 -0.51 4.01 3.87 2b2xH1 GLY 26 HA3 0.11 0.29 0.36 -0.51 4.01 4.26 2b2xH1 PHE 27 H -0.19 0.18 -0.19 -0.55 8.34 7.59 2b2xH1 PHE 27 HA 0.02 0.16 0.51 -0.75 4.62 4.56 2b2xH1 PHE 27 HB2 -0.13 -0.05 0.01 -0.04 3.15 2.94 2b2xH1 PHE 27 HB3 -0.10 0.14 -0.17 -0.04 3.06 2.90 2b2xH1 PHE 27 HD2 -0.29 0.05 -0.36 -0.04 7.28 6.65 2b2xH1 PHE 27 HE2 -0.10 0.09 -0.08 -0.04 7.38 7.25 2b2xH1 PHE 27 HZ 0.01 0.01 -0.12 -0.04 7.32 7.19 2b2xH1 THR 28 H 0.33 0.21 0.04 -0.55 8.28 8.31 2b2xH1 THR 28 HA 0.07 0.14 0.58 -0.75 4.39 4.43 2b2xH1 THR 28 HB 0.27 0.01 0.20 -0.04 4.32 4.76 2b2xH1 THR 28 HG23 0.10 -0.01 0.01 -0.04 1.22 1.27 2b2xH1 PHE 29 H -0.12 0.50 0.07 -0.55 8.34 8.23 2b2xH1 PHE 29 HA 0.03 0.04 0.22 -0.75 4.62 4.15 2b2xH1 PHE 29 HB2 -0.45 0.09 0.07 -0.04 3.15 2.82 2b2xH1 PHE 29 HB3 -0.14 -0.04 0.13 -0.04 3.06 2.97 2b2xH1 PHE 29 HD2 -0.04 -0.03 -0.09 -0.04 7.28 7.08 2b2xH1 PHE 29 HE2 0.01 -0.05 -0.25 -0.04 7.38 7.04 2b2xH1 PHE 29 HZ 0.01 0.03 -0.33 -0.04 7.32 6.98 2b2xH1 SER 30 H 0.16 0.09 -0.15 -0.55 8.46 8.01 2b2xH1 SER 30 HA -0.19 0.08 0.35 -0.75 4.49 3.98 2b2xH1 SER 30 HB2 0.03 0.05 0.11 -0.04 3.95 4.10 2b2xH1 SER 30 HB3 0.10 -0.04 0.12 -0.04 3.93 4.07 2b2xH1 ARG 31 H 0.14 0.50 -0.31 -0.55 8.46 8.25 2b2xH1 ARG 31 HA -0.04 0.10 0.66 -0.75 4.34 4.30 2b2xH1 ARG 31 HB2 0.02 -0.06 0.07 -0.04 1.90 1.88 2b2xH1 ARG 31 HB3 0.02 0.10 0.07 -0.04 1.80 1.94 2b2xH1 ARG 31 HG2 -0.26 -0.03 0.01 -0.04 1.67 1.35 2b2xH1 ARG 31 HG3 -0.18 -0.01 0.17 -0.04 1.67 1.60 2b2xH1 ARG 31 HD2 -0.07 -0.02 0.03 -0.04 3.22 3.12 2b2xH1 ARG 31 HD3 -0.04 0.01 0.03 -0.04 3.22 3.18 2b2xH1 TYR 32 H 0.19 0.54 -0.12 -0.55 8.29 8.35 2b2xH1 TYR 32 HA -0.02 0.16 0.98 -0.75 4.56 4.92 2b2xH1 TYR 32 HB2 0.07 0.05 0.01 -0.04 3.06 3.16 2b2xH1 TYR 32 HB3 -0.01 0.06 -0.03 -0.04 2.98 2.95 2b2xH1 TYR 32 HD2 0.08 0.20 -0.07 -0.04 7.15 7.32 2b2xH1 TYR 32 HE2 0.10 -0.06 -0.06 -0.04 6.85 6.79 2b2xH1 THR 33 H 0.04 0.15 0.12 -0.55 8.28 8.05 2b2xH1 THR 33 HA 0.02 0.20 0.82 -0.75 4.39 4.68 2b2xH1 THR 33 HB 0.07 0.05 -0.10 -0.04 4.32 4.30 2b2xH1 THR 33 HG23 -0.01 -0.08 0.04 -0.04 1.22 1.13 2b2xH1 MET 34 H 0.04 0.59 0.33 -0.55 8.47 8.88 2b2xH1 MET 34 HA 0.03 0.16 1.04 -0.75 4.52 5.00 2b2xH1 MET 34 HB2 0.04 -0.03 0.02 -0.04 2.15 2.15 2b2xH1 MET 34 HB3 -0.02 0.02 0.04 -0.04 2.03 2.02 2b2xH1 MET 34 HG2 -0.10 0.17 -0.27 -0.04 2.63 2.39 2b2xH1 MET 34 HG3 0.03 -0.04 -0.13 -0.04 2.56 2.38 2b2xH1 MET 34 HE3 0.13 -0.01 -0.26 -0.04 2.10 1.92 2b2xH1 SER 35 H -0.07 0.63 0.36 -0.55 8.46 8.83 2b2xH1 SER 35 HA 0.16 0.21 1.02 -0.75 4.49 5.12 2b2xH1 SER 35 HB2 0.16 -0.01 -0.08 -0.04 3.95 3.98 2b2xH1 SER 35 HB3 0.28 -0.01 0.05 -0.04 3.93 4.21 2b2xH1 TRP 36 H 0.12 0.43 0.37 -0.55 7.97 8.34 2b2xH1 TRP 36 HA -0.05 0.34 0.96 -0.75 4.62 5.12 2b2xH1 TRP 36 HB2 -0.03 -0.10 0.10 -0.04 3.23 3.16 2b2xH1 TRP 36 HB3 0.06 0.04 -0.06 -0.04 3.23 3.22 2b2xH1 TRP 36 HD1 0.04 -0.03 -0.21 -0.04 7.22 6.98 2b2xH1 TRP 36 HE1 0.05 0.11 -0.44 -0.04 10.20 9.88 2b2xH1 TRP 36 HE3 0.11 0.06 -0.36 -0.04 7.59 7.36 2b2xH1 TRP 36 HZ2 -0.02 0.07 -0.56 -0.04 7.44 6.89 2b2xH1 TRP 36 HZ3 0.05 0.01 -0.32 -0.04 7.13 6.83 2b2xH1 TRP 36 HH2 -0.02 0.09 -0.28 -0.04 7.19 6.94 2b2xH1 VAL 37 H 0.11 0.71 0.33 -0.55 8.24 8.84 2b2xH1 VAL 37 HA -0.04 0.12 0.90 -0.75 4.13 4.36 2b2xH1 VAL 37 HB -0.17 0.01 -0.02 -0.04 2.12 1.90 2b2xH1 VAL 37 HG13 0.19 0.01 -0.23 -0.04 0.97 0.91 2b2xH1 VAL 37 HG23 -0.76 -0.02 -0.26 -0.04 0.95 -0.12 2b2xH1 ARG 38 H 0.02 0.61 0.29 -0.55 8.46 8.82 2b2xH1 ARG 38 HA -0.16 0.30 1.15 -0.75 4.34 4.88 2b2xH1 ARG 38 HB2 -0.57 0.04 -0.12 -0.04 1.90 1.21 2b2xH1 ARG 38 HB3 -0.76 -0.06 -0.15 -0.04 1.80 0.79 2b2xH1 ARG 38 HG2 -0.09 0.02 -0.02 -0.04 1.67 1.54 2b2xH1 ARG 38 HG3 -0.05 -0.07 0.05 -0.04 1.67 1.57 2b2xH1 ARG 38 HD2 -0.02 -0.04 -0.10 -0.04 3.22 3.01 2b2xH1 ARG 38 HD3 -0.08 0.03 -0.19 -0.04 3.22 2.94 2b2xH1 GLN 39 H -0.09 0.43 0.17 -0.55 8.47 8.44 2b2xH1 GLN 39 HA 0.07 0.29 0.84 -0.75 4.36 4.80 2b2xH1 GLN 39 HB2 0.25 -0.07 -0.19 -0.04 2.15 2.11 2b2xH1 GLN 39 HB3 0.22 -0.08 0.11 -0.04 2.02 2.23 2b2xH1 GLN 39 HG2 0.10 -0.05 -0.14 -0.04 2.40 2.26 2b2xH1 GLN 39 HG3 0.09 0.26 -0.19 -0.04 2.39 2.52 2b2xH1 GLN 39 HE21 0.03 -0.12 -0.02 -0.04 6.97 6.82 2b2xH1 GLN 39 HE22 0.06 0.40 0.14 -0.04 7.69 8.25 2b2xH1 ALA 40 H 0.03 0.15 0.06 -0.55 8.40 8.09 2b2xH1 ALA 40 HA 0.04 0.24 0.64 -0.75 4.34 4.49 2b2xH1 ALA 40 HB3 0.04 0.00 0.07 -0.04 1.41 1.48 2b2xH1 PRO 41 HA 0.06 -0.02 0.45 -0.51 4.44 4.43 2b2xH1 PRO 41 HB2 0.08 0.01 0.12 -0.04 2.28 2.45 2b2xH1 PRO 41 HB3 0.09 0.01 0.06 -0.04 2.02 2.14 2b2xH1 PRO 41 HG2 0.09 0.01 0.02 -0.04 2.03 2.12 2b2xH1 PRO 41 HG3 0.07 0.02 0.03 -0.04 2.03 2.11 2b2xH1 PRO 41 HD2 0.06 0.10 0.15 -0.04 3.68 3.96 2b2xH1 PRO 41 HD3 0.06 0.26 0.12 -0.04 3.65 4.05 2b2xH1 GLY 42 H 0.06 0.13 0.21 -0.55 8.43 8.29 2b2xH1 GLY 42 HA2 0.04 -0.01 0.36 -0.51 4.01 3.89 2b2xH1 GLY 42 HA3 0.05 0.07 0.55 -0.51 4.01 4.17 2b2xH1 LYS 43 H 0.05 0.43 -0.11 -0.55 8.42 8.24 2b2xH1 LYS 43 HA 0.04 0.16 0.90 -0.75 4.32 4.67 2b2xH1 LYS 43 HB2 0.05 0.07 -0.10 -0.04 1.87 1.85 2b2xH1 LYS 43 HB3 0.05 -0.18 0.13 -0.04 1.79 1.75 2b2xH1 LYS 43 HG2 0.04 -0.07 -0.04 -0.04 1.46 1.35 2b2xH1 LYS 43 HG3 0.04 0.13 -0.53 -0.04 1.46 1.05 2b2xH1 LYS 43 HD2 0.04 0.06 -0.34 -0.04 1.69 1.42 2b2xH1 LYS 43 HD3 0.04 -0.05 -0.08 -0.04 1.68 1.55 2b2xH1 LYS 43 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.87 2b2xH1 LYS 43 HE3 0.03 0.06 -0.08 -0.04 2.99 2.95 2b2xH1 GLY 44 H 0.05 0.06 0.11 -0.55 8.43 8.11 2b2xH1 GLY 44 HA2 0.05 0.12 0.54 -0.51 4.01 4.21 2b2xH1 GLY 44 HA3 0.06 0.00 0.38 -0.51 4.01 3.94 2b2xH1 LEU 45 H 0.10 0.06 0.18 -0.55 8.37 8.16 2b2xH1 LEU 45 HA 0.15 0.30 0.73 -0.75 4.35 4.77 2b2xH1 LEU 45 HB2 0.18 -0.05 0.09 -0.04 1.64 1.83 2b2xH1 LEU 45 HB3 0.27 -0.02 -0.01 -0.04 1.64 1.84 2b2xH1 LEU 45 HG 0.07 -0.05 0.00 -0.04 1.64 1.62 2b2xH1 LEU 45 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 2b2xH1 LEU 45 HD23 0.16 0.03 -0.12 -0.04 0.89 0.92 2b2xH1 GLU 46 H 0.14 0.47 0.25 -0.55 8.60 8.92 2b2xH1 GLU 46 HA 0.17 0.07 0.83 -0.75 4.29 4.61 2b2xH1 GLU 46 HB2 0.08 0.05 -0.21 -0.04 2.09 1.97 2b2xH1 GLU 46 HB3 0.05 0.00 0.08 -0.04 1.99 2.07 2b2xH1 GLU 46 HG2 0.07 0.16 -0.22 -0.04 2.34 2.31 2b2xH1 GLU 46 HG3 0.11 -0.04 0.03 -0.04 2.34 2.41 2b2xH1 TRP 47 H 0.37 0.12 0.11 -0.55 7.97 8.02 2b2xH1 TRP 47 HA -0.05 0.05 0.57 -0.75 4.62 4.44 2b2xH1 TRP 47 HB2 0.13 0.02 0.06 -0.04 3.23 3.40 2b2xH1 TRP 47 HB3 0.12 -0.02 0.08 -0.04 3.23 3.37 2b2xH1 TRP 47 HD1 -0.10 0.01 -0.07 -0.04 7.22 7.02 2b2xH1 TRP 47 HE1 0.13 0.10 -0.28 -0.04 10.20 10.11 2b2xH1 TRP 47 HE3 0.10 -0.03 -0.21 -0.04 7.59 7.41 2b2xH1 TRP 47 HZ2 0.10 -0.00 -0.37 -0.04 7.44 7.12 2b2xH1 TRP 47 HZ3 0.10 0.02 -0.39 -0.04 7.13 6.81 2b2xH1 TRP 47 HH2 0.12 -0.06 -0.53 -0.04 7.19 6.68 2b2xH1 VAL 48 H -0.77 0.52 0.44 -0.55 8.24 7.89 2b2xH1 VAL 48 HA -0.46 0.17 1.11 -0.75 4.13 4.19 2b2xH1 VAL 48 HB -0.05 0.04 0.03 -0.04 2.12 2.10 2b2xH1 VAL 48 HG13 0.12 -0.01 -0.20 -0.04 0.97 0.84 2b2xH1 VAL 48 HG23 -0.03 0.03 -0.17 -0.04 0.95 0.74 2b2xH1 ALA 49 H -0.64 0.30 0.39 -0.55 8.40 7.90 2b2xH1 ALA 49 HA -0.52 0.23 0.73 -0.75 4.34 4.02 2b2xH1 ALA 49 HB3 0.06 0.01 0.00 -0.04 1.41 1.44 2b2xH1 VAL 50 H 0.10 0.52 0.39 -0.55 8.24 8.70 2b2xH1 VAL 50 HA 0.29 0.32 1.00 -0.75 4.13 4.99 2b2xH1 VAL 50 HB 0.85 -0.03 -0.28 -0.04 2.12 2.62 2b2xH1 VAL 50 HG13 0.48 -0.01 -0.12 -0.04 0.97 1.29 2b2xH1 VAL 50 HG23 0.23 0.01 -0.23 -0.04 0.95 0.92 2b2xH1 ILE 51 H 0.15 0.77 0.33 -0.55 8.25 8.95 2b2xH1 ILE 51 HA 0.09 0.42 0.92 -0.75 4.18 4.86 2b2xH1 ILE 51 HB 0.10 -0.01 -0.20 -0.04 1.89 1.73 2b2xH1 ILE 51 HG12 0.05 0.18 -0.21 -0.04 1.49 1.47 2b2xH1 ILE 51 HG13 0.04 0.04 -0.35 -0.04 1.21 0.90 2b2xH1 ILE 51 HG23 0.11 -0.00 -0.08 -0.04 0.93 0.92 2b2xH1 ILE 51 HD13 0.08 -0.00 -0.14 -0.04 0.88 0.78 2b2xH1 SER 52 H 0.13 0.54 0.21 -0.55 8.46 8.80 2b2xH1 SER 52 HA 0.06 0.10 0.63 -0.75 4.49 4.54 2b2xH1 SER 52 HB2 0.08 -0.01 0.16 -0.04 3.95 4.14 2b2xH1 SER 52 HB3 0.13 0.14 0.11 -0.04 3.93 4.26 2b2xH1 GLY 53 H 0.01 0.17 -0.01 -0.55 8.43 8.05 2b2xH1 GLY 53 HA2 -0.05 0.19 0.38 -0.51 4.01 4.02 2b2xH1 GLY 53 HA3 -0.03 0.14 0.19 -0.51 4.01 3.80 2b2xH1 GLY 54 H 0.12 -0.10 -0.45 -0.55 8.43 7.46 2b2xH1 GLY 54 HA2 0.06 0.20 0.57 -0.51 4.01 4.33 2b2xH1 GLY 54 HA3 0.25 -0.03 0.25 -0.51 4.01 3.98 2b2xH1 GLY 55 H 0.05 0.48 -0.41 -0.55 8.43 8.00 2b2xH1 GLY 55 HA2 -0.02 0.05 0.24 -0.51 4.01 3.77 2b2xH1 GLY 55 HA3 -0.12 0.17 0.67 -0.51 4.01 4.23 2b2xH1 HIS 56 H 0.12 -0.07 -0.20 -0.55 8.41 7.71 2b2xH1 HIS 56 HA -0.08 0.13 0.54 -0.75 4.63 4.48 2b2xH1 HIS 56 HB2 0.02 -0.10 0.07 -0.04 3.26 3.21 2b2xH1 HIS 56 HB3 -0.13 0.09 0.02 -0.04 3.20 3.14 2b2xH1 HIS 56 HD2 -0.01 0.03 -0.02 -0.04 6.97 6.93 2b2xH1 HIS 56 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 2b2xH1 THR 57 H -0.15 0.17 0.28 -0.55 8.28 8.03 2b2xH1 THR 57 HA -0.06 0.43 1.34 -0.75 4.39 5.35 2b2xH1 THR 57 HB -0.27 -0.00 0.15 -0.04 4.32 4.15 2b2xH1 THR 57 HG23 0.02 0.07 -0.05 -0.04 1.22 1.21 2b2xH1 TYR 58 H -0.05 0.55 0.43 -0.55 8.29 8.67 2b2xH1 TYR 58 HA 0.08 0.14 0.82 -0.75 4.56 4.85 2b2xH1 TYR 58 HB2 0.24 -0.03 -0.02 -0.04 3.06 3.21 2b2xH1 TYR 58 HB3 0.27 0.01 0.01 -0.04 2.98 3.23 2b2xH1 TYR 58 HD2 0.09 -0.00 -0.09 -0.04 7.15 7.11 2b2xH1 TYR 58 HE2 0.04 -0.03 -0.07 -0.04 6.85 6.75 2b2xH1 TYR 59 H 0.44 0.21 0.18 -0.55 8.29 8.57 2b2xH1 TYR 59 HA -0.06 0.25 1.06 -0.75 4.56 5.05 2b2xH1 TYR 59 HB2 0.09 -0.04 -0.03 -0.04 3.06 3.04 2b2xH1 TYR 59 HB3 -0.01 0.08 -0.00 -0.04 2.98 3.00 2b2xH1 TYR 59 HD2 0.03 0.03 -0.06 -0.04 7.15 7.11 2b2xH1 TYR 59 HE2 0.06 -0.03 -0.12 -0.04 6.85 6.72 2b2xH1 LEU 60 H -0.12 0.56 0.27 -0.55 8.37 8.53 2b2xH1 LEU 60 HA 0.28 0.07 0.63 -0.75 4.35 4.58 2b2xH1 LEU 60 HB2 -0.10 0.16 0.13 -0.04 1.64 1.80 2b2xH1 LEU 60 HB3 -0.13 0.01 0.24 -0.04 1.64 1.73 2b2xH1 LEU 60 HG 0.03 -0.29 -0.14 -0.04 1.64 1.20 2b2xH1 LEU 60 HD13 0.20 0.01 0.08 -0.04 0.93 1.17 2b2xH1 LEU 60 HD23 0.00 0.08 -0.00 -0.04 0.89 0.93 2b2xH1 ASP 61 H 0.13 0.18 0.19 -0.55 8.40 8.35 2b2xH1 ASP 61 HA 0.06 0.07 0.36 -0.75 4.63 4.36 2b2xH1 ASP 61 HB2 0.06 -0.05 0.16 -0.04 2.71 2.84 2b2xH1 ASP 61 HB3 0.03 0.07 -0.01 -0.04 2.70 2.74 2b2xH1 SER 62 H -0.00 0.06 -0.19 -0.55 8.46 7.78 2b2xH1 SER 62 HA -0.06 0.09 0.33 -0.75 4.49 4.10 2b2xH1 SER 62 HB2 -0.07 0.03 0.09 -0.04 3.95 3.96 2b2xH1 SER 62 HB3 -0.02 -0.03 0.08 -0.04 3.93 3.91 2b2xH1 VAL 63 H -0.13 0.49 -0.45 -0.55 8.24 7.61 2b2xH1 VAL 63 HA -0.45 0.27 1.02 -0.75 4.13 4.21 2b2xH1 VAL 63 HB -1.24 -0.09 0.09 -0.04 2.12 0.84 2b2xH1 VAL 63 HG13 -0.50 -0.01 -0.21 -0.04 0.97 0.21 2b2xH1 VAL 63 HG23 -0.11 0.02 -0.05 -0.04 0.95 0.77 2b2xH1 GLU 64 H -0.09 0.30 0.07 -0.55 8.60 8.33 2b2xH1 GLU 64 HA -0.42 0.02 0.48 -0.75 4.29 3.62 2b2xH1 GLU 64 HB2 0.06 -0.05 -0.04 -0.04 2.09 2.02 2b2xH1 GLU 64 HB3 -0.02 0.06 0.10 -0.04 1.99 2.10 2b2xH1 GLU 64 HG2 -0.07 0.05 -0.18 -0.04 2.34 2.10 2b2xH1 GLU 64 HG3 -0.12 -0.02 0.02 -0.04 2.34 2.19 2b2xH1 GLY 65 H -0.29 0.19 0.21 -0.55 8.43 7.99 2b2xH1 GLY 65 HA2 -0.09 -0.03 0.34 -0.51 4.01 3.71 2b2xH1 GLY 65 HA3 -0.08 0.19 0.77 -0.51 4.01 4.37 2b2xH1 ARG 66 H -0.16 0.45 -0.10 -0.55 8.46 8.10 2b2xH1 ARG 66 HA -0.00 0.16 0.94 -0.75 4.34 4.68 2b2xH1 ARG 66 HB2 -0.16 0.02 0.08 -0.04 1.90 1.80 2b2xH1 ARG 66 HB3 0.09 0.20 -0.01 -0.04 1.80 2.04 2b2xH1 ARG 66 HG2 -0.03 -0.02 -0.18 -0.04 1.67 1.40 2b2xH1 ARG 66 HG3 -0.08 -0.02 -0.34 -0.04 1.67 1.19 2b2xH1 ARG 66 HD2 -0.01 0.18 -0.02 -0.04 3.22 3.33 2b2xH1 ARG 66 HD3 -0.04 -0.08 -0.05 -0.04 3.22 3.00 2b2xH1 PHE 67 H -0.04 0.45 0.30 -0.55 8.34 8.49 2b2xH1 PHE 67 HA -0.11 0.37 0.98 -0.75 4.62 5.10 2b2xH1 PHE 67 HB2 -0.09 -0.03 0.02 -0.04 3.15 3.01 2b2xH1 PHE 67 HB3 -0.05 -0.05 -0.11 -0.04 3.06 2.82 2b2xH1 PHE 67 HD2 -0.06 -0.07 -0.29 -0.04 7.28 6.82 2b2xH1 PHE 67 HE2 0.05 0.05 -0.12 -0.04 7.38 7.32 2b2xH1 PHE 67 HZ 0.02 0.00 -0.08 -0.04 7.32 7.22 2b2xH1 THR 68 H 0.02 0.51 0.26 -0.55 8.28 8.53 2b2xH1 THR 68 HA 0.14 0.13 0.87 -0.75 4.39 4.77 2b2xH1 THR 68 HB 0.01 -0.06 0.09 -0.04 4.32 4.32 2b2xH1 THR 68 HG23 0.09 -0.00 -0.17 -0.04 1.22 1.09 2b2xH1 ILE 69 H 0.47 0.17 0.10 -0.55 8.25 8.44 2b2xH1 ILE 69 HA 0.20 0.26 0.98 -0.75 4.18 4.86 2b2xH1 ILE 69 HB 0.25 -0.07 -0.01 -0.04 1.89 2.02 2b2xH1 ILE 69 HG12 0.27 0.04 -0.18 -0.04 1.49 1.58 2b2xH1 ILE 69 HG13 0.50 0.17 0.07 -0.04 1.21 1.91 2b2xH1 ILE 69 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.82 2b2xH1 ILE 69 HD13 0.29 -0.05 -0.32 -0.04 0.88 0.77 2b2xH1 SER 70 H 0.28 0.49 0.27 -0.55 8.46 8.95 2b2xH1 SER 70 HA 0.15 0.18 0.68 -0.75 4.49 4.75 2b2xH1 SER 70 HB2 0.12 -0.01 0.08 -0.04 3.95 4.10 2b2xH1 SER 70 HB3 0.10 0.07 -0.20 -0.04 3.93 3.86 2b2xH1 ARG 71 H 0.18 0.31 0.21 -0.55 8.46 8.60 2b2xH1 ARG 71 HA 0.32 0.18 0.88 -0.75 4.34 4.96 2b2xH1 ARG 71 HB2 0.38 0.05 0.03 -0.04 1.90 2.31 2b2xH1 ARG 71 HB3 0.20 0.03 -0.23 -0.04 1.80 1.76 2b2xH1 ARG 71 HG2 0.10 0.02 -0.04 -0.04 1.67 1.70 2b2xH1 ARG 71 HG3 0.16 -0.08 -0.27 -0.04 1.67 1.43 2b2xH1 ARG 71 HD2 0.04 -0.01 -0.07 -0.04 3.22 3.14 2b2xH1 ARG 71 HD3 0.09 -0.05 -0.15 -0.04 3.22 3.07 2b2xH1 ASP 72 H 0.25 0.73 0.18 -0.55 8.40 9.02 2b2xH1 ASP 72 HA 0.16 0.17 0.87 -0.75 4.63 5.07 2b2xH1 ASP 72 HB2 0.27 0.09 -0.07 -0.04 2.71 2.97 2b2xH1 ASP 72 HB3 0.26 0.03 0.14 -0.04 2.70 3.09 2b2xH1 ASN 73 H 0.16 0.29 0.05 -0.55 8.53 8.48 2b2xH1 ASN 73 HA 0.33 0.05 0.44 -0.75 4.76 4.83 2b2xH1 ASN 73 HB2 0.10 0.04 0.08 -0.04 2.88 3.07 2b2xH1 ASN 73 HB3 0.14 0.00 0.10 -0.04 2.79 2.99 2b2xH1 ASN 73 HD21 0.03 0.16 0.04 -0.04 7.03 7.22 2b2xH1 ASN 73 HD22 0.06 0.01 0.04 -0.04 7.74 7.81 2b2xH1 SER 74 H 0.07 0.09 -0.27 -0.55 8.46 7.80 2b2xH1 SER 74 HA 0.03 0.14 0.49 -0.75 4.49 4.39 2b2xH1 SER 74 HB2 0.02 0.05 0.10 -0.04 3.95 4.08 2b2xH1 SER 74 HB3 0.04 -0.02 0.08 -0.04 3.93 3.98 2b2xH1 LYS 75 H 0.01 0.25 -0.30 -0.55 8.42 7.83 2b2xH1 LYS 75 HA -0.05 0.25 0.90 -0.75 4.32 4.67 2b2xH1 LYS 75 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.84 2b2xH1 LYS 75 HB3 -0.04 0.03 0.10 -0.04 1.79 1.84 2b2xH1 LYS 75 HG2 0.00 0.10 -0.15 -0.04 1.46 1.37 2b2xH1 LYS 75 HG3 0.03 -0.13 -0.23 -0.04 1.46 1.08 2b2xH1 LYS 75 HD2 0.08 -0.02 -0.05 -0.04 1.69 1.66 2b2xH1 LYS 75 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 2b2xH1 LYS 75 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.89 2b2xH1 LYS 75 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2b2xH1 ASN 76 H -0.09 0.11 -0.17 -0.55 8.53 7.83 2b2xH1 ASN 76 HA -0.69 -0.07 0.33 -0.75 4.76 3.58 2b2xH1 ASN 76 HB2 -0.25 0.14 -0.23 -0.04 2.88 2.50 2b2xH1 ASN 76 HB3 -0.49 0.02 0.33 -0.04 2.79 2.61 2b2xH1 ASN 76 HD21 -0.10 -0.06 0.06 -0.04 7.03 6.89 2b2xH1 ASN 76 HD22 -0.20 0.10 0.05 -0.04 7.74 7.65 2b2xH1 THR 77 H -0.32 0.28 -0.06 -0.55 8.28 7.63 2b2xH1 THR 77 HA -0.45 0.43 1.22 -0.75 4.39 4.83 2b2xH1 THR 77 HB -0.25 -0.12 -0.04 -0.04 4.32 3.87 2b2xH1 THR 77 HG23 -0.63 -0.00 -0.17 -0.04 1.22 0.37 2b2xH1 LEU 78 H -0.24 0.67 0.41 -0.55 8.37 8.66 2b2xH1 LEU 78 HA 0.18 0.15 0.96 -0.75 4.35 4.89 2b2xH1 LEU 78 HB2 0.18 -0.02 -0.06 -0.04 1.64 1.71 2b2xH1 LEU 78 HB3 -0.04 -0.07 0.04 -0.04 1.64 1.53 2b2xH1 LEU 78 HG 0.45 0.11 -0.10 -0.04 1.64 2.05 2b2xH1 LEU 78 HD13 0.22 0.02 -0.04 -0.04 0.93 1.09 2b2xH1 LEU 78 HD23 -0.47 -0.03 -0.19 -0.04 0.89 0.15 2b2xH1 TYR 79 H 0.39 0.70 0.31 -0.55 8.29 9.14 2b2xH1 TYR 79 HA 0.25 0.32 1.12 -0.75 4.56 5.49 2b2xH1 TYR 79 HB2 0.09 -0.10 -0.08 -0.04 3.06 2.94 2b2xH1 TYR 79 HB3 0.02 0.05 -0.02 -0.04 2.98 2.99 2b2xH1 TYR 79 HD2 0.06 0.06 -0.24 -0.04 7.15 6.98 2b2xH1 TYR 79 HE2 0.03 -0.02 -0.17 -0.04 6.85 6.65 2b2xH1 LEU 80 H -0.05 0.64 0.17 -0.55 8.37 8.59 2b2xH1 LEU 80 HA -0.16 0.20 0.82 -0.75 4.35 4.46 2b2xH1 LEU 80 HB2 -1.88 0.00 -0.19 -0.04 1.64 -0.46 2b2xH1 LEU 80 HB3 -1.18 -0.07 0.07 -0.04 1.64 0.43 2b2xH1 LEU 80 HG -0.72 0.03 -0.36 -0.04 1.64 0.55 2b2xH1 LEU 80 HD13 -0.13 0.02 -0.17 -0.04 0.93 0.60 2b2xH1 LEU 80 HD23 -0.70 -0.01 -0.15 -0.04 0.89 -0.01 2b2xH1 GLN 81 H -0.09 0.69 0.24 -0.55 8.47 8.76 2b2xH1 GLN 81 HA -0.19 0.11 0.86 -0.75 4.36 4.39 2b2xH1 GLN 81 HB2 -0.08 -0.03 0.06 -0.04 2.15 2.06 2b2xH1 GLN 81 HB3 -0.06 -0.03 0.22 -0.04 2.02 2.11 2b2xH1 GLN 81 HG2 -0.07 -0.02 -0.07 -0.04 2.40 2.21 2b2xH1 GLN 81 HG3 -0.08 0.04 -0.26 -0.04 2.39 2.04 2b2xH1 GLN 81 HE21 -0.10 -0.05 -0.19 -0.04 6.97 6.58 2b2xH1 GLN 81 HE22 -0.11 0.06 -0.25 -0.04 7.69 7.35 2b2xH1 MET 82 H -0.32 0.74 0.37 -0.55 8.47 8.72 2b2xH1 MET 82 HA -0.44 0.14 1.00 -0.75 4.52 4.46 2b2xH1 MET 82 HB2 -0.46 -0.02 0.15 -0.04 2.15 1.78 2b2xH1 MET 82 HB3 -0.89 0.02 -0.05 -0.04 2.03 1.07 2b2xH1 MET 82 HG2 -1.51 -0.06 -0.29 -0.04 2.63 0.73 2b2xH1 MET 82 HG3 -0.73 0.11 -0.13 -0.04 2.56 1.78 2b2xH1 MET 82 HE3 -0.55 0.02 -0.17 -0.04 2.10 1.35 2b2xH1 ASN 83 H 0.10 0.49 0.11 -0.55 8.53 8.69 2b2xH1 ASN 83 HA -0.03 0.13 0.97 -0.75 4.76 5.08 2b2xH1 ASN 83 HB2 0.02 0.16 0.11 -0.04 2.88 3.12 2b2xH1 ASN 83 HB3 -0.01 -0.07 0.10 -0.04 2.79 2.77 2b2xH1 ASN 83 HD21 -0.03 -0.08 -0.11 -0.04 7.03 6.77 2b2xH1 ASN 83 HD22 -0.02 0.08 -0.04 -0.04 7.74 7.72 2b2xH1 SER 84 H 0.00 0.16 0.04 -0.55 8.46 8.12 2b2xH1 SER 84 HA 0.01 0.06 0.29 -0.75 4.49 4.09 2b2xH1 SER 84 HB2 0.02 0.11 -0.03 -0.04 3.95 4.01 2b2xH1 SER 84 HB3 0.01 -0.04 0.14 -0.04 3.93 4.00 2b2xH1 LEU 85 H 0.02 0.48 -0.32 -0.55 8.37 8.01 2b2xH1 LEU 85 HA 0.12 0.05 0.28 -0.75 4.35 4.04 2b2xH1 LEU 85 HB2 0.01 0.01 -0.11 -0.04 1.64 1.51 2b2xH1 LEU 85 HB3 0.04 -0.01 -0.19 -0.04 1.64 1.43 2b2xH1 LEU 85 HG -0.01 0.06 -0.32 -0.04 1.64 1.32 2b2xH1 LEU 85 HD13 -0.09 -0.01 -0.38 -0.04 0.93 0.41 2b2xH1 LEU 85 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 2b2xH1 ARG 86 H 0.08 0.18 0.19 -0.55 8.46 8.35 2b2xH1 ARG 86 HA 0.03 0.17 0.89 -0.75 4.34 4.67 2b2xH1 ARG 86 HB2 0.03 -0.02 0.06 -0.04 1.90 1.93 2b2xH1 ARG 86 HB3 0.02 -0.11 0.12 -0.04 1.80 1.79 2b2xH1 ARG 86 HG2 0.01 0.07 -0.08 -0.04 1.67 1.64 2b2xH1 ARG 86 HG3 0.01 0.19 -0.05 -0.04 1.67 1.78 2b2xH1 ARG 86 HD2 -0.01 0.05 0.01 -0.04 3.22 3.23 2b2xH1 ARG 86 HD3 0.01 -0.09 0.03 -0.04 3.22 3.12 2b2xH1 ALA 87 H 0.03 0.18 0.15 -0.55 8.40 8.21 2b2xH1 ALA 87 HA 0.06 0.23 0.43 -0.75 4.34 4.30 2b2xH1 ALA 87 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 2b2xH1 GLU 88 H 0.04 0.04 -0.27 -0.55 8.60 7.85 2b2xH1 GLU 88 HA 0.05 0.12 0.43 -0.75 4.29 4.13 2b2xH1 GLU 88 HB2 0.03 0.03 -0.08 -0.04 2.09 2.03 2b2xH1 GLU 88 HB3 0.03 0.04 0.10 -0.04 1.99 2.11 2b2xH1 GLU 88 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 2b2xH1 GLU 88 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 2b2xH1 ASP 89 H 0.09 0.43 -0.46 -0.55 8.40 7.91 2b2xH1 ASP 89 HA 0.17 0.10 0.53 -0.75 4.63 4.67 2b2xH1 ASP 89 HB2 0.15 0.14 0.03 -0.04 2.71 2.98 2b2xH1 ASP 89 HB3 0.32 -0.02 0.03 -0.04 2.70 2.99 2b2xH1 THR 90 H 0.10 0.33 -0.35 -0.55 8.28 7.81 2b2xH1 THR 90 HA 0.13 0.09 0.44 -0.75 4.39 4.30 2b2xH1 THR 90 HB 0.09 0.03 0.22 -0.04 4.32 4.61 2b2xH1 THR 90 HG23 0.10 0.00 0.05 -0.04 1.22 1.33 2b2xH1 ALA 91 H 0.18 0.55 0.43 -0.55 8.40 9.02 2b2xH1 ALA 91 HA 0.05 0.03 0.42 -0.75 4.34 4.08 2b2xH1 ALA 91 HB3 -0.09 0.05 -0.37 -0.04 1.41 0.96 2b2xH1 VAL 92 H -0.03 0.56 0.24 -0.55 8.24 8.46 2b2xH1 VAL 92 HA -0.00 0.16 0.83 -0.75 4.13 4.36 2b2xH1 VAL 92 HB -0.13 0.02 0.16 -0.04 2.12 2.12 2b2xH1 VAL 92 HG13 -0.55 -0.01 -0.23 -0.04 0.97 0.15 2b2xH1 VAL 92 HG23 0.00 -0.00 -0.06 -0.04 0.95 0.85 2b2xH1 TYR 93 H 0.16 0.61 0.33 -0.55 8.29 8.85 2b2xH1 TYR 93 HA 0.05 0.20 0.91 -0.75 4.56 4.96 2b2xH1 TYR 93 HB2 -0.02 -0.01 0.10 -0.04 3.06 3.10 2b2xH1 TYR 93 HB3 0.14 -0.02 -0.09 -0.04 2.98 2.96 2b2xH1 TYR 93 HD2 -0.07 -0.00 -0.19 -0.04 7.15 6.85 2b2xH1 TYR 93 HE2 0.06 0.08 -0.10 -0.04 6.85 6.86 2b2xH1 TYR 94 H 0.29 0.99 0.41 -0.55 8.29 9.42 2b2xH1 TYR 94 HA 0.20 0.02 0.97 -0.75 4.56 5.01 2b2xH1 TYR 94 HB2 0.13 -0.02 0.07 -0.04 3.06 3.20 2b2xH1 TYR 94 HB3 0.22 0.04 -0.06 -0.04 2.98 3.15 2b2xH1 TYR 94 HD2 0.28 -0.02 -0.27 -0.04 7.15 7.10 2b2xH1 TYR 94 HE2 0.12 0.11 -0.23 -0.04 6.85 6.81 2b2xH1 CYS 95 H -0.01 0.04 0.18 -0.55 8.50 8.16 2b2xH1 CYS 95 HA -1.18 0.22 0.76 -0.75 4.58 3.62 2b2xH1 CYS 95 HB2 -1.07 0.03 -0.04 -0.04 2.97 1.84 2b2xH1 CYS 95 HB3 -0.30 -0.12 0.00 -0.04 2.97 2.51 2b2xH1 THR 96 H -0.48 0.58 0.29 -0.55 8.28 8.12 2b2xH1 THR 96 HA -0.35 0.30 0.91 -0.75 4.39 4.50 2b2xH1 THR 96 HB -0.79 -0.07 -0.53 -0.04 4.32 2.88 2b2xH1 THR 96 HG23 -0.44 -0.01 -0.30 -0.04 1.22 0.43 2b2xH1 ARG 97 H -0.22 0.35 0.23 -0.55 8.46 8.26 2b2xH1 ARG 97 HA -0.06 0.13 0.79 -0.75 4.34 4.44 2b2xH1 ARG 97 HB2 -0.27 -0.01 -0.01 -0.04 1.90 1.57 2b2xH1 ARG 97 HB3 -0.29 -0.10 0.04 -0.04 1.80 1.41 2b2xH1 ARG 97 HG2 -0.15 0.21 -0.06 -0.04 1.67 1.63 2b2xH1 ARG 97 HG3 -0.21 -0.00 -0.03 -0.04 1.67 1.38 2b2xH1 ARG 97 HD2 -1.87 -0.03 -0.11 -0.04 3.22 1.17 2b2xH1 ARG 97 HD3 -1.83 -0.02 -0.12 -0.04 3.22 1.21 2b2xH1 GLY 98 H 0.05 0.41 0.28 -0.55 8.43 8.62 2b2xH1 GLY 98 HA2 -0.02 0.31 0.85 -0.51 4.01 4.64 2b2xH1 GLY 98 HA3 0.04 0.06 0.34 -0.51 4.01 3.95 2b2xH1 PHE 99 H 0.08 0.18 0.21 -0.55 8.34 8.25 2b2xH1 PHE 99 HA 0.03 0.18 0.83 -0.75 4.62 4.91 2b2xH1 PHE 99 HB2 0.01 0.08 -0.03 -0.04 3.15 3.17 2b2xH1 PHE 99 HB3 0.15 -0.04 0.09 -0.04 3.06 3.23 2b2xH1 PHE 99 HD2 0.11 0.01 -0.01 -0.04 7.28 7.35 2b2xH1 PHE 99 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 2b2xH1 PHE 99 HZ 0.01 0.02 -0.00 -0.04 7.32 7.30 2b2xH1 GLY 100 H -0.70 0.19 0.14 -0.55 8.43 7.51 2b2xH1 GLY 100 HA2 -0.49 0.10 0.36 -0.51 4.01 3.47 2b2xH1 GLY 100 HA3 -0.52 0.02 0.46 -0.51 4.01 3.46 2b2xH1 ASP 101 H -0.19 0.14 0.20 -0.55 8.40 8.00 2b2xH1 ASP 101 HA -0.11 0.15 0.53 -0.75 4.63 4.45 2b2xH1 ASP 101 HB2 -0.14 -0.03 0.09 -0.04 2.71 2.59 2b2xH1 ASP 101 HB3 -0.12 0.04 0.15 -0.04 2.70 2.73 2b2xH1 GLY 102 H -0.11 0.45 -0.68 -0.55 8.43 7.54 2b2xH1 GLY 102 HA2 -0.01 -0.02 0.13 -0.51 4.01 3.60 2b2xH1 GLY 102 HA3 -0.01 0.21 0.63 -0.51 4.01 4.33 2b2xH1 GLY 103 H -0.16 0.05 -0.19 -0.55 8.43 7.59 2b2xH1 GLY 103 HA2 -0.38 0.11 0.22 -0.51 4.01 3.46 2b2xH1 GLY 103 HA3 -0.25 0.01 0.24 -0.51 4.01 3.50 2b2xH1 TYR 104 H -0.11 0.07 -0.37 -0.55 8.29 7.33 2b2xH1 TYR 104 HA -0.39 0.20 0.86 -0.75 4.56 4.48 2b2xH1 TYR 104 HB2 -0.01 0.02 -0.05 -0.04 3.06 2.98 2b2xH1 TYR 104 HB3 0.14 -0.11 0.09 -0.04 2.98 3.05 2b2xH1 TYR 104 HD2 -0.06 -0.05 -0.06 -0.04 7.15 6.94 2b2xH1 TYR 104 HE2 -0.09 0.02 -0.10 -0.04 6.85 6.64 2b2xH1 PHE 105 H -0.36 0.18 -0.03 -0.55 8.34 7.57 2b2xH1 PHE 105 HA -0.28 0.28 0.57 -0.75 4.62 4.44 2b2xH1 PHE 105 HB2 0.12 -0.01 0.10 -0.04 3.15 3.31 2b2xH1 PHE 105 HB3 -0.78 0.04 -0.06 -0.04 3.06 2.21 2b2xH1 PHE 105 HD2 0.04 0.04 -0.18 -0.04 7.28 7.14 2b2xH1 PHE 105 HE2 0.09 0.01 -0.12 -0.04 7.38 7.32 2b2xH1 PHE 105 HZ -0.08 -0.05 -0.11 -0.04 7.32 7.05 2b2xH1 ASP 106 H -0.31 0.57 0.37 -0.55 8.40 8.48 2b2xH1 ASP 106 HA -0.51 -0.00 0.32 -0.75 4.63 3.68 2b2xH1 ASP 106 HB2 -0.23 0.05 -0.12 -0.04 2.71 2.36 2b2xH1 ASP 106 HB3 -0.22 -0.06 -0.12 -0.04 2.70 2.25 2b2xH1 VAL 107 H -0.17 0.21 0.06 -0.55 8.24 7.78 2b2xH1 VAL 107 HA 0.07 0.21 0.76 -0.75 4.13 4.42 2b2xH1 VAL 107 HB -0.17 -0.16 -0.03 -0.04 2.12 1.72 2b2xH1 VAL 107 HG13 -0.02 0.03 -0.18 -0.04 0.97 0.76 2b2xH1 VAL 107 HG23 -0.25 0.01 -0.31 -0.04 0.95 0.36 2b2xH1 TRP 108 H 0.27 0.29 0.18 -0.55 7.97 8.16 2b2xH1 TRP 108 HA -0.05 0.25 0.97 -0.75 4.62 5.04 2b2xH1 TRP 108 HB2 -0.09 0.01 0.04 -0.04 3.23 3.15 2b2xH1 TRP 108 HB3 -0.13 0.06 0.05 -0.04 3.23 3.17 2b2xH1 TRP 108 HD1 -0.06 -0.08 -0.45 -0.04 7.22 6.58 2b2xH1 TRP 108 HE1 0.06 0.22 -0.07 -0.04 10.20 10.37 2b2xH1 TRP 108 HE3 -0.63 0.02 -0.09 -0.04 7.59 6.85 2b2xH1 TRP 108 HZ2 0.16 -0.03 -0.06 -0.04 7.44 7.48 2b2xH1 TRP 108 HZ3 -0.26 -0.01 -0.15 -0.04 7.13 6.67 2b2xH1 TRP 108 HH2 -0.06 -0.05 -0.10 -0.04 7.19 6.93 2b2xH1 GLY 109 H 0.20 0.19 0.20 -0.55 8.43 8.47 2b2xH1 GLY 109 HA2 0.11 0.32 0.82 -0.51 4.01 4.75 2b2xH1 GLY 109 HA3 0.12 -0.16 0.38 -0.51 4.01 3.84 2b2xH1 GLN 110 H 0.12 0.13 0.28 -0.55 8.47 8.46 2b2xH1 GLN 110 HA 0.18 0.18 0.67 -0.75 4.36 4.63 2b2xH1 GLN 110 HB2 0.08 0.00 0.18 -0.04 2.15 2.38 2b2xH1 GLN 110 HB3 0.09 0.03 0.13 -0.04 2.02 2.22 2b2xH1 GLN 110 HG2 0.07 0.04 0.04 -0.04 2.40 2.51 2b2xH1 GLN 110 HG3 0.07 -0.01 0.08 -0.04 2.39 2.49 2b2xH1 GLN 110 HE21 0.02 -0.01 0.03 -0.04 6.97 6.98 2b2xH1 GLN 110 HE22 0.03 0.00 0.05 -0.04 7.69 7.74 2b2xH1 GLY 111 H 0.19 -0.18 -0.05 -0.55 8.43 7.85 2b2xH1 GLY 111 HA2 0.04 0.12 0.38 -0.51 4.01 4.03 2b2xH1 GLY 111 HA3 -0.13 0.19 0.56 -0.51 4.01 4.11 2b2xH1 THR 112 H -0.00 0.47 0.29 -0.55 8.28 8.49 2b2xH1 THR 112 HA 0.02 0.18 0.72 -0.75 4.39 4.56 2b2xH1 THR 112 HB 0.08 -0.00 -0.27 -0.04 4.32 4.09 2b2xH1 THR 112 HG23 0.08 0.06 -0.08 -0.04 1.22 1.23 2b2xH1 LEU 113 H -0.00 0.18 0.08 -0.55 8.37 8.09 2b2xH1 LEU 113 HA 0.03 0.17 0.82 -0.75 4.35 4.62 2b2xH1 LEU 113 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 2b2xH1 LEU 113 HB3 -0.02 0.02 0.02 -0.04 1.64 1.61 2b2xH1 LEU 113 HG 0.00 -0.01 -0.11 -0.04 1.64 1.48 2b2xH1 LEU 113 HD13 -0.03 -0.01 -0.21 -0.04 0.93 0.64 2b2xH1 LEU 113 HD23 0.03 0.02 -0.23 -0.04 0.89 0.67 2b2xH1 VAL 114 H 0.11 0.79 0.43 -0.55 8.24 9.02 2b2xH1 VAL 114 HA -0.05 0.04 1.04 -0.75 4.13 4.41 2b2xH1 VAL 114 HB 0.10 0.08 0.20 -0.04 2.12 2.46 2b2xH1 VAL 114 HG13 -0.11 -0.00 -0.26 -0.04 0.97 0.55 2b2xH1 VAL 114 HG23 -0.37 -0.01 -0.14 -0.04 0.95 0.39 2b2xH1 THR 115 H -0.01 0.70 0.20 -0.55 8.28 8.61 2b2xH1 THR 115 HA 0.06 0.13 1.01 -0.75 4.39 4.84 2b2xH1 THR 115 HB -0.02 -0.02 0.04 -0.04 4.32 4.28 2b2xH1 THR 115 HG23 0.06 -0.01 -0.16 -0.04 1.22 1.06 2b2xH1 VAL 116 H 0.09 0.19 0.08 -0.55 8.24 8.05 2b2xH1 VAL 116 HA 0.05 0.46 0.96 -0.75 4.13 4.85 2b2xH1 VAL 116 HB 0.07 -0.03 0.03 -0.04 2.12 2.15 2b2xH1 VAL 116 HG13 0.04 -0.02 -0.63 -0.04 0.97 0.32 2b2xH1 VAL 116 HG23 0.04 0.01 -0.36 -0.04 0.95 0.60 2b2xH1 SER 117 H 0.09 0.69 0.21 -0.55 8.46 8.91 2b2xH1 SER 117 HA 0.06 0.02 0.58 -0.75 4.49 4.40 2b2xH1 SER 117 HB2 0.19 0.12 -0.13 -0.04 3.95 4.09 2b2xH1 SER 117 HB3 0.35 0.05 -0.23 -0.04 3.93 4.07 2b2xH1 SER 118 H -0.00 0.07 0.18 -0.55 8.46 8.16 2b2xH1 SER 118 HA 0.02 0.19 0.78 -0.75 4.49 4.72 2b2xH1 SER 118 HB2 -0.03 -0.04 0.06 -0.04 3.95 3.90 2b2xH1 SER 118 HB3 -0.01 0.04 0.08 -0.04 3.93 3.99 2b2xH1 ALA 119 H -0.11 -0.13 -0.01 -0.55 8.40 7.60 2b2xH1 ALA 119 HA -0.18 0.02 0.35 -0.75 4.34 3.76 2b2xH1 ALA 119 HB3 -0.83 0.03 0.02 -0.04 1.41 0.59 2b2xH1 LYS 120 H -0.10 0.09 0.14 -0.55 8.42 8.00 2b2xH1 LYS 120 HA 0.07 0.11 0.66 -0.75 4.32 4.41 2b2xH1 LYS 120 HB2 -0.00 -0.05 0.09 -0.04 1.87 1.87 2b2xH1 LYS 120 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 2b2xH1 LYS 120 HG2 0.05 0.16 0.03 -0.04 1.46 1.66 2b2xH1 LYS 120 HG3 0.03 -0.04 0.07 -0.04 1.46 1.48 2b2xH1 LYS 120 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 2b2xH1 LYS 120 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 2b2xH1 LYS 120 HE2 0.03 0.05 0.03 -0.04 2.99 3.06 2b2xH1 LYS 120 HE3 0.02 -0.03 0.03 -0.04 2.99 2.96 2b2xH1 THR 121 H 0.13 0.06 0.11 -0.55 8.28 8.04 2b2xH1 THR 121 HA 0.31 0.16 0.32 -0.75 4.39 4.43 2b2xH1 THR 121 HB 0.09 -0.07 0.14 -0.04 4.32 4.44 2b2xH1 THR 121 HG23 0.11 0.05 -0.15 -0.04 1.22 1.19 2b2xH1 THR 122 H 0.31 0.63 0.41 -0.55 8.28 9.08 2b2xH1 THR 122 HA 0.12 0.15 0.90 -0.75 4.39 4.81 2b2xH1 THR 122 HB 0.14 -0.08 0.05 -0.04 4.32 4.39 2b2xH1 THR 122 HG23 0.06 0.05 0.05 -0.04 1.22 1.34 2b2xH1 PRO 123 HA 0.13 0.03 0.55 -0.51 4.44 4.63 2b2xH1 PRO 123 HB2 0.04 0.11 -0.00 -0.04 2.28 2.38 2b2xH1 PRO 123 HB3 0.09 0.00 0.08 -0.04 2.02 2.15 2b2xH1 PRO 123 HG2 0.04 0.04 0.04 -0.04 2.03 2.11 2b2xH1 PRO 123 HG3 0.05 -0.00 0.06 -0.04 2.03 2.09 2b2xH1 PRO 123 HD2 0.07 0.10 0.26 -0.04 3.68 4.07 2b2xH1 PRO 123 HD3 0.09 0.12 0.13 -0.04 3.65 3.95 2b2xH1 PRO 124 HA 0.04 0.23 0.21 -0.51 4.44 4.42 2b2xH1 PRO 124 HB2 -0.12 -0.01 -0.28 -0.04 2.28 1.82 2b2xH1 PRO 124 HB3 -0.22 -0.01 -0.17 -0.04 2.02 1.57 2b2xH1 PRO 124 HG2 -0.11 0.01 -0.15 -0.04 2.03 1.73 2b2xH1 PRO 124 HG3 -0.22 -0.01 -0.16 -0.04 2.03 1.60 2b2xH1 PRO 124 HD2 -0.00 0.05 0.15 -0.04 3.68 3.83 2b2xH1 PRO 124 HD3 -0.38 0.12 0.11 -0.04 3.65 3.45 2b2xH1 SER 125 H -0.08 0.61 0.18 -0.55 8.46 8.62 2b2xH1 SER 125 HA -0.19 0.11 0.74 -0.75 4.49 4.39 2b2xH1 SER 125 HB2 -0.18 0.06 0.20 -0.04 3.95 3.99 2b2xH1 SER 125 HB3 -0.69 -0.05 -0.02 -0.04 3.93 3.13 2b2xH1 VAL 126 H -0.26 0.19 0.03 -0.55 8.24 7.65 2b2xH1 VAL 126 HA -0.25 0.34 1.07 -0.75 4.13 4.53 2b2xH1 VAL 126 HB -0.14 -0.03 0.06 -0.04 2.12 1.98 2b2xH1 VAL 126 HG13 -0.12 -0.00 -0.23 -0.04 0.97 0.58 2b2xH1 VAL 126 HG23 -0.15 0.00 -0.26 -0.04 0.95 0.51 2b2xH1 TYR 127 H -0.11 0.68 0.34 -0.55 8.29 8.65 2b2xH1 TYR 127 HA 0.02 0.20 0.96 -0.75 4.56 4.98 2b2xH1 TYR 127 HB2 0.02 -0.11 0.13 -0.04 3.06 3.07 2b2xH1 TYR 127 HB3 0.02 0.08 0.07 -0.04 2.98 3.12 2b2xH1 TYR 127 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 2b2xH1 TYR 127 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.76 2b2xH1 PRO 128 HA 0.11 0.09 0.62 -0.51 4.44 4.75 2b2xH1 PRO 128 HB2 0.12 -0.01 0.08 -0.04 2.28 2.43 2b2xH1 PRO 128 HB3 0.10 0.10 0.10 -0.04 2.02 2.28 2b2xH1 PRO 128 HG2 0.10 0.01 0.18 -0.04 2.03 2.28 2b2xH1 PRO 128 HG3 0.10 0.05 0.15 -0.04 2.03 2.28 2b2xH1 PRO 128 HD2 0.20 0.07 0.30 -0.04 3.68 4.20 2b2xH1 PRO 128 HD3 0.13 0.19 0.25 -0.04 3.65 4.17 2b2xH1 LEU 129 H 0.12 0.64 0.38 -0.55 8.37 8.96 2b2xH1 LEU 129 HA 0.06 0.16 0.93 -0.75 4.35 4.75 2b2xH1 LEU 129 HB2 0.08 -0.09 -0.09 -0.04 1.64 1.50 2b2xH1 LEU 129 HB3 0.03 0.01 -0.08 -0.04 1.64 1.56 2b2xH1 LEU 129 HG 0.11 -0.01 -0.35 -0.04 1.64 1.35 2b2xH1 LEU 129 HD13 0.08 -0.02 -0.27 -0.04 0.93 0.67 2b2xH1 LEU 129 HD23 0.06 0.05 -0.09 -0.04 0.89 0.87 2b2xH1 ALA 130 H 0.05 0.26 0.09 -0.55 8.40 8.25 2b2xH1 ALA 130 HA -0.15 0.19 0.93 -0.75 4.34 4.56 2b2xH1 ALA 130 HB3 0.18 -0.02 -0.05 -0.04 1.41 1.48 2b2xH1 PRO 131 HA 0.02 0.12 0.25 -0.51 4.44 4.32 2b2xH1 PRO 131 HB2 0.08 0.01 0.14 -0.04 2.28 2.47 2b2xH1 PRO 131 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 2b2xH1 PRO 131 HG2 0.28 0.00 0.07 -0.04 2.03 2.34 2b2xH1 PRO 131 HG3 0.10 0.04 0.10 -0.04 2.03 2.23 2b2xH1 PRO 131 HD2 -0.17 0.06 0.15 -0.04 3.68 3.69 2b2xH1 PRO 131 HD3 -0.24 0.27 0.19 -0.04 3.65 3.83 2b2xH1 SER 139 HA 0.02 -0.04 0.24 -0.75 4.49 3.95 2b2xH1 SER 139 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 2b2xH1 SER 139 HB3 0.01 -0.02 0.09 -0.04 3.93 3.96 2b2xH1 MET 140 H 0.01 0.29 0.16 -0.55 8.47 8.38 2b2xH1 MET 140 HA 0.02 -0.10 1.03 -0.75 4.52 4.71 2b2xH1 MET 140 HB2 -0.01 -0.04 -0.01 -0.04 2.15 2.05 2b2xH1 MET 140 HB3 -0.02 0.10 -0.16 -0.04 2.03 1.91 2b2xH1 MET 140 HG2 -0.00 -0.11 -0.06 -0.04 2.63 2.42 2b2xH1 MET 140 HG3 0.00 -0.01 -0.30 -0.04 2.56 2.21 2b2xH1 MET 140 HE3 -0.04 0.03 -0.38 -0.04 2.10 1.67 2b2xH1 VAL 141 H 0.01 0.43 0.21 -0.55 8.24 8.33 2b2xH1 VAL 141 HA -0.01 0.16 0.85 -0.75 4.13 4.38 2b2xH1 VAL 141 HB -0.02 -0.01 -0.00 -0.04 2.12 2.04 2b2xH1 VAL 141 HG13 -0.03 0.03 -0.01 -0.04 0.97 0.92 2b2xH1 VAL 141 HG23 0.16 0.01 0.04 -0.04 0.95 1.12 2b2xH1 THR 142 H -0.09 0.19 0.15 -0.55 8.28 7.99 2b2xH1 THR 142 HA -0.17 0.28 1.10 -0.75 4.39 4.84 2b2xH1 THR 142 HB -0.06 -0.04 0.10 -0.04 4.32 4.28 2b2xH1 THR 142 HG23 -0.06 0.00 -0.14 -0.04 1.22 0.98 2b2xH1 LEU 143 H -0.33 0.72 0.40 -0.55 8.37 8.61 2b2xH1 LEU 143 HA -0.25 0.25 0.94 -0.75 4.35 4.53 2b2xH1 LEU 143 HB2 -0.53 -0.05 0.03 -0.04 1.64 1.05 2b2xH1 LEU 143 HB3 -0.39 0.05 0.22 -0.04 1.64 1.48 2b2xH1 LEU 143 HG -0.60 -0.09 -0.37 -0.04 1.64 0.54 2b2xH1 LEU 143 HD13 -1.01 -0.01 -0.08 -0.04 0.93 -0.20 2b2xH1 LEU 143 HD23 -1.42 0.02 -0.03 -0.04 0.89 -0.58 2b2xH1 GLY 144 H 0.02 0.54 0.41 -0.55 8.43 8.84 2b2xH1 GLY 144 HA2 0.42 -0.02 0.45 -0.51 4.01 4.35 2b2xH1 GLY 144 HA3 0.16 0.14 0.62 -0.51 4.01 4.42 2b2xH1 CYS 145 H 0.31 0.46 0.34 -0.55 8.50 9.06 2b2xH1 CYS 145 HA 0.13 0.20 0.81 -0.75 4.58 4.97 2b2xH1 CYS 145 HB2 -0.01 0.12 -0.05 -0.04 2.97 2.99 2b2xH1 CYS 145 HB3 0.04 -0.02 -0.17 -0.04 2.97 2.78 2b2xH1 LEU 146 H 0.12 0.55 0.26 -0.55 8.37 8.75 2b2xH1 LEU 146 HA 0.09 0.11 0.83 -0.75 4.35 4.63 2b2xH1 LEU 146 HB2 0.12 -0.00 0.05 -0.04 1.64 1.77 2b2xH1 LEU 146 HB3 0.25 -0.02 0.22 -0.04 1.64 2.05 2b2xH1 LEU 146 HG 0.18 -0.02 -0.11 -0.04 1.64 1.65 2b2xH1 LEU 146 HD13 0.08 0.02 -0.08 -0.04 0.93 0.91 2b2xH1 LEU 146 HD23 0.15 0.00 -0.03 -0.04 0.89 0.97 2b2xH1 VAL 147 H 0.07 0.71 0.31 -0.55 8.24 8.78 2b2xH1 VAL 147 HA -0.07 0.19 0.75 -0.75 4.13 4.24 2b2xH1 VAL 147 HB 0.04 0.01 0.16 -0.04 2.12 2.30 2b2xH1 VAL 147 HG13 -0.17 -0.01 -0.17 -0.04 0.97 0.58 2b2xH1 VAL 147 HG23 -0.08 0.01 -0.22 -0.04 0.95 0.62 2b2xH1 LYS 148 H -0.04 0.59 0.12 -0.55 8.42 8.54 2b2xH1 LYS 148 HA 0.13 0.10 1.05 -0.75 4.32 4.85 2b2xH1 LYS 148 HB2 0.14 -0.07 -0.03 -0.04 1.87 1.87 2b2xH1 LYS 148 HB3 0.15 0.07 0.11 -0.04 1.79 2.08 2b2xH1 LYS 148 HG2 0.11 0.06 -0.29 -0.04 1.46 1.29 2b2xH1 LYS 148 HG3 0.08 -0.03 0.01 -0.04 1.46 1.48 2b2xH1 LYS 148 HD2 0.13 -0.04 -0.04 -0.04 1.69 1.71 2b2xH1 LYS 148 HD3 0.24 0.00 -0.04 -0.04 1.68 1.84 2b2xH1 LYS 148 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 2b2xH1 LYS 148 HE3 0.07 0.02 -0.06 -0.04 2.99 2.99 2b2xH1 GLY 149 H 0.05 0.32 0.30 -0.55 8.43 8.56 2b2xH1 GLY 149 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 2b2xH1 GLY 149 HA3 0.05 0.03 0.45 -0.51 4.01 4.03 2b2xH1 TYR 150 H -0.11 0.22 0.02 -0.55 8.29 7.87 2b2xH1 TYR 150 HA -0.02 0.40 0.64 -0.75 4.56 4.83 2b2xH1 TYR 150 HB2 -0.59 0.10 -0.04 -0.04 3.06 2.49 2b2xH1 TYR 150 HB3 -0.21 -0.08 -0.34 -0.04 2.98 2.30 2b2xH1 TYR 150 HD2 -0.14 0.12 -0.36 -0.04 7.15 6.73 2b2xH1 TYR 150 HE2 -0.14 -0.02 -0.26 -0.04 6.85 6.39 2b2xH1 PHE 151 H 0.23 0.63 0.25 -0.55 8.34 8.89 2b2xH1 PHE 151 HA 0.21 -0.11 0.37 -0.75 4.62 4.33 2b2xH1 PHE 151 HB2 0.05 0.13 -0.17 -0.04 3.15 3.13 2b2xH1 PHE 151 HB3 0.08 0.16 -0.02 -0.04 3.06 3.25 2b2xH1 PHE 151 HD2 0.11 0.02 -0.38 -0.04 7.28 6.98 2b2xH1 PHE 151 HE2 0.06 0.01 -0.21 -0.04 7.38 7.20 2b2xH1 PHE 151 HZ 0.06 -0.06 -0.16 -0.04 7.32 7.12 2b2xH1 PRO 152 HA -1.03 0.04 0.24 -0.51 4.44 3.19 2b2xH1 PRO 152 HB2 -0.44 -0.03 0.09 -0.04 2.28 1.86 2b2xH1 PRO 152 HB3 -1.03 0.01 0.00 -0.04 2.02 0.97 2b2xH1 PRO 152 HG2 -0.12 0.24 -0.18 -0.04 2.03 1.93 2b2xH1 PRO 152 HG3 -0.14 -0.05 0.03 -0.04 2.03 1.84 2b2xH1 PRO 152 HD2 0.05 0.06 0.31 -0.04 3.68 4.06 2b2xH1 PRO 152 HD3 0.02 0.09 0.09 -0.04 3.65 3.80 2b2xH1 GLU 153 H -0.31 0.05 0.04 -0.55 8.60 7.84 2b2xH1 GLU 153 HA -0.05 0.09 0.43 -0.75 4.29 4.00 2b2xH1 GLU 153 HB2 -0.18 -0.02 0.01 -0.04 2.09 1.86 2b2xH1 GLU 153 HB3 -0.13 0.01 0.02 -0.04 1.99 1.84 2b2xH1 GLU 153 HG2 -1.44 -0.04 -0.08 -0.04 2.34 0.74 2b2xH1 GLU 153 HG3 -0.36 0.02 -0.03 -0.04 2.34 1.92 2b2xH1 PRO 154 HA -0.05 0.00 0.35 -0.51 4.44 4.23 2b2xH1 PRO 154 HB2 -0.04 0.08 0.03 -0.04 2.28 2.31 2b2xH1 PRO 154 HB3 -0.04 0.01 0.04 -0.04 2.02 1.99 2b2xH1 PRO 154 HG2 -0.04 0.01 -0.12 -0.04 2.03 1.83 2b2xH1 PRO 154 HG3 -0.04 0.03 -0.01 -0.04 2.03 1.98 2b2xH1 PRO 154 HD2 -0.06 0.08 0.32 -0.04 3.68 3.97 2b2xH1 PRO 154 HD3 -0.05 0.08 0.00 -0.04 3.65 3.64 2b2xH1 VAL 155 H -0.07 0.29 0.19 -0.55 8.24 8.09 2b2xH1 VAL 155 HA -0.11 0.23 0.89 -0.75 4.13 4.38 2b2xH1 VAL 155 HB -0.51 -0.10 -0.10 -0.04 2.12 1.37 2b2xH1 VAL 155 HG13 -0.24 0.01 -0.26 -0.04 0.97 0.44 2b2xH1 VAL 155 HG23 -0.69 0.05 -0.07 -0.04 0.95 0.19 2b2xH1 THR 156 H -0.10 0.73 0.36 -0.55 8.28 8.73 2b2xH1 THR 156 HA -0.06 0.15 0.94 -0.75 4.39 4.67 2b2xH1 THR 156 HB -0.07 -0.02 0.16 -0.04 4.32 4.35 2b2xH1 THR 156 HG23 -0.06 -0.00 -0.24 -0.04 1.22 0.88 2b2xH1 VAL 157 H -0.06 0.22 0.15 -0.55 8.24 8.01 2b2xH1 VAL 157 HA -0.16 0.43 1.06 -0.75 4.13 4.71 2b2xH1 VAL 157 HB -0.04 -0.03 0.04 -0.04 2.12 2.06 2b2xH1 VAL 157 HG13 -0.16 -0.01 -0.23 -0.04 0.97 0.52 2b2xH1 VAL 157 HG23 -0.10 -0.01 -0.32 -0.04 0.95 0.48 2b2xH1 THR 158 H -0.23 0.57 0.34 -0.55 8.28 8.42 2b2xH1 THR 158 HA 0.01 0.24 0.76 -0.75 4.39 4.64 2b2xH1 THR 158 HB 0.01 -0.10 0.02 -0.04 4.32 4.21 2b2xH1 THR 158 HG23 -0.02 0.02 -0.22 -0.04 1.22 0.96 2b2xH1 TRP 159 H 0.19 0.29 0.16 -0.55 7.97 8.06 2b2xH1 TRP 159 HA -0.01 0.25 1.04 -0.75 4.62 5.15 2b2xH1 TRP 159 HB2 -0.02 0.28 0.11 -0.04 3.23 3.56 2b2xH1 TRP 159 HB3 -0.01 -0.01 -0.01 -0.04 3.23 3.16 2b2xH1 TRP 159 HD1 -0.02 0.02 -0.23 -0.04 7.22 6.94 2b2xH1 TRP 159 HE1 0.00 -0.02 -0.31 -0.04 10.20 9.82 2b2xH1 TRP 159 HE3 -0.02 -0.05 -0.31 -0.04 7.59 7.17 2b2xH1 TRP 159 HZ2 -0.00 0.05 -0.25 -0.04 7.44 7.20 2b2xH1 TRP 159 HZ3 -0.05 0.02 -0.28 -0.04 7.13 6.77 2b2xH1 TRP 159 HH2 -0.04 0.00 -0.28 -0.04 7.19 6.83 2b2xH1 ASN 160 H 0.17 0.73 0.30 -0.55 8.53 9.18 2b2xH1 ASN 160 HA 0.09 0.07 0.33 -0.75 4.76 4.49 2b2xH1 ASN 160 HB2 0.14 -0.01 -0.16 -0.04 2.88 2.80 2b2xH1 ASN 160 HB3 0.08 0.03 0.21 -0.04 2.79 3.08 2b2xH1 ASN 160 HD21 0.12 0.58 0.19 -0.04 7.03 7.88 2b2xH1 ASN 160 HD22 0.09 -0.06 0.02 -0.04 7.74 7.74 2b2xH1 SER 161 H 0.01 0.09 -0.40 -0.55 8.46 7.61 2b2xH1 SER 161 HA -0.01 0.02 0.13 -0.75 4.49 3.87 2b2xH1 SER 161 HB2 0.02 0.16 -0.07 -0.04 3.95 4.02 2b2xH1 SER 161 HB3 0.00 0.03 0.12 -0.04 3.93 4.04 2b2xH1 GLY 162 H 0.07 0.46 -0.40 -0.55 8.43 8.01 2b2xH1 GLY 162 HA2 0.06 -0.04 0.26 -0.51 4.01 3.78 2b2xH1 GLY 162 HA3 0.03 0.17 0.64 -0.51 4.01 4.34 2b2xH1 SER 163 H 0.05 0.49 -0.25 -0.55 8.46 8.20 2b2xH1 SER 163 HA 0.03 0.08 0.53 -0.75 4.49 4.37 2b2xH1 SER 163 HB2 0.03 -0.05 0.09 -0.04 3.95 3.98 2b2xH1 SER 163 HB3 0.03 0.02 0.09 -0.04 3.93 4.02 2b2xH1 LEU 164 H 0.09 0.25 -0.21 -0.55 8.37 7.95 2b2xH1 LEU 164 HA 0.02 0.11 0.73 -0.75 4.35 4.46 2b2xH1 LEU 164 HB2 0.08 -0.00 -0.05 -0.04 1.64 1.62 2b2xH1 LEU 164 HB3 0.16 -0.08 -0.02 -0.04 1.64 1.66 2b2xH1 LEU 164 HG -0.07 0.09 -0.16 -0.04 1.64 1.45 2b2xH1 LEU 164 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.84 2b2xH1 LEU 164 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 2b2xH1 SER 165 H 0.01 0.23 -0.04 -0.55 8.46 8.12 2b2xH1 SER 165 HA 0.04 0.16 0.83 -0.75 4.49 4.77 2b2xH1 SER 165 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 2b2xH1 SER 165 HB3 0.02 0.15 -0.04 -0.04 3.93 4.02 2b2xH1 SER 166 H -0.03 0.02 0.05 -0.55 8.46 7.95 2b2xH1 SER 166 HA -0.07 0.11 0.64 -0.75 4.49 4.42 2b2xH1 SER 166 HB2 -0.03 0.00 0.11 -0.04 3.95 3.99 2b2xH1 SER 166 HB3 -0.05 0.02 0.08 -0.04 3.93 3.94 2b2xH1 GLY 167 H -0.12 0.11 0.17 -0.55 8.43 8.05 2b2xH1 GLY 167 HA2 -0.20 0.00 0.33 -0.51 4.01 3.64 2b2xH1 GLY 167 HA3 -0.15 0.13 0.41 -0.51 4.01 3.89 2b2xH1 VAL 168 H -0.23 0.12 -0.28 -0.55 8.24 7.30 2b2xH1 VAL 168 HA -0.26 0.33 1.08 -0.75 4.13 4.52 2b2xH1 VAL 168 HB -0.07 0.08 0.02 -0.04 2.12 2.11 2b2xH1 VAL 168 HG13 0.13 -0.04 -0.21 -0.04 0.97 0.81 2b2xH1 VAL 168 HG23 -0.15 0.05 -0.23 -0.04 0.95 0.57 2b2xH1 HIS 169 H -0.00 0.76 0.29 -0.55 8.41 8.90 2b2xH1 HIS 169 HA -0.17 0.18 0.92 -0.75 4.63 4.81 2b2xH1 HIS 169 HB2 0.05 -0.03 0.10 -0.04 3.26 3.34 2b2xH1 HIS 169 HB3 -0.60 -0.01 -0.02 -0.04 3.20 2.53 2b2xH1 HIS 169 HD2 -0.17 0.03 0.05 -0.04 6.97 6.83 2b2xH1 HIS 169 HE1 -0.02 -0.03 -0.11 -0.04 7.75 7.55 2b2xH1 THR 170 H -0.04 0.23 0.06 -0.55 8.28 7.98 2b2xH1 THR 170 HA 0.20 0.16 1.02 -0.75 4.39 5.02 2b2xH1 THR 170 HB 0.03 -0.02 0.16 -0.04 4.32 4.46 2b2xH1 THR 170 HG23 0.08 0.02 -0.09 -0.04 1.22 1.19 2b2xH1 PHE 171 H 0.53 0.50 0.27 -0.55 8.34 9.09 2b2xH1 PHE 171 HA 0.06 0.12 0.63 -0.75 4.62 4.68 2b2xH1 PHE 171 HB2 0.07 -0.11 0.13 -0.04 3.15 3.19 2b2xH1 PHE 171 HB3 0.05 0.06 0.07 -0.04 3.06 3.20 2b2xH1 PHE 171 HD2 0.05 0.10 -0.05 -0.04 7.28 7.34 2b2xH1 PHE 171 HE2 0.02 -0.00 -0.05 -0.04 7.38 7.31 2b2xH1 PHE 171 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.14 2b2xH1 PRO 172 HA 0.10 -0.01 0.48 -0.51 4.44 4.51 2b2xH1 PRO 172 HB2 0.10 0.10 0.03 -0.04 2.28 2.47 2b2xH1 PRO 172 HB3 0.07 -0.00 0.14 -0.04 2.02 2.19 2b2xH1 PRO 172 HG2 0.13 0.02 0.08 -0.04 2.03 2.22 2b2xH1 PRO 172 HG3 0.08 0.02 0.09 -0.04 2.03 2.18 2b2xH1 PRO 172 HD2 0.20 0.04 0.23 -0.04 3.68 4.11 2b2xH1 PRO 172 HD3 0.05 0.15 0.22 -0.04 3.65 4.03 2b2xH1 ALA 173 H 0.13 0.02 0.18 -0.55 8.40 8.19 2b2xH1 ALA 173 HA 0.18 0.28 0.61 -0.75 4.34 4.65 2b2xH1 ALA 173 HB3 0.23 -0.04 0.01 -0.04 1.41 1.56 2b2xH1 VAL 174 H 0.13 0.59 0.41 -0.55 8.24 8.82 2b2xH1 VAL 174 HA 0.08 0.14 0.90 -0.75 4.13 4.49 2b2xH1 VAL 174 HB 0.04 -0.01 0.15 -0.04 2.12 2.27 2b2xH1 VAL 174 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 2b2xH1 VAL 174 HG23 0.06 0.03 -0.06 -0.04 0.95 0.94 2b2xH1 LEU 175 H -0.04 0.17 0.11 -0.55 8.37 8.06 2b2xH1 LEU 175 HA -0.36 0.23 0.71 -0.75 4.35 4.17 2b2xH1 LEU 175 HB2 -0.60 0.01 -0.05 -0.04 1.64 0.95 2b2xH1 LEU 175 HB3 -0.18 0.01 0.10 -0.04 1.64 1.53 2b2xH1 LEU 175 HG -0.24 -0.10 -0.26 -0.04 1.64 1.00 2b2xH1 LEU 175 HD13 -0.81 0.03 -0.33 -0.04 0.93 -0.23 2b2xH1 LEU 175 HD23 -0.15 0.00 -0.08 -0.04 0.89 0.63 2b2xH1 GLN 176 H -0.17 0.71 0.20 -0.55 8.47 8.66 2b2xH1 GLN 176 HA -0.08 0.04 0.69 -0.75 4.36 4.26 2b2xH1 GLN 176 HB2 -0.05 0.06 -0.10 -0.04 2.15 2.02 2b2xH1 GLN 176 HB3 -0.05 0.08 0.01 -0.04 2.02 2.02 2b2xH1 GLN 176 HG2 -0.04 0.03 -0.29 -0.04 2.40 2.05 2b2xH1 GLN 176 HG3 -0.04 -0.06 -0.02 -0.04 2.39 2.22 2b2xH1 GLN 176 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 2b2xH1 GLN 176 HE22 -0.02 0.02 -0.07 -0.04 7.69 7.58 2b2xH1 SER 177 H -0.08 0.14 0.10 -0.55 8.46 8.08 2b2xH1 SER 177 HA -0.08 0.01 0.33 -0.75 4.49 3.99 2b2xH1 SER 177 HB2 -0.06 0.23 0.01 -0.04 3.95 4.09 2b2xH1 SER 177 HB3 -0.06 0.01 0.17 -0.04 3.93 4.01 2b2xH1 ASP 178 H -0.16 0.01 -0.16 -0.55 8.40 7.54 2b2xH1 ASP 178 HA -0.33 -0.05 0.20 -0.75 4.63 3.71 2b2xH1 ASP 178 HB2 -0.22 0.30 0.06 -0.04 2.71 2.82 2b2xH1 ASP 178 HB3 -0.46 -0.05 0.18 -0.04 2.70 2.32 2b2xH1 LEU 179 H -0.18 0.15 -0.48 -0.55 8.37 7.31 2b2xH1 LEU 179 HA -0.02 0.25 0.67 -0.75 4.35 4.50 2b2xH1 LEU 179 HB2 -0.07 0.05 -0.01 -0.04 1.64 1.58 2b2xH1 LEU 179 HB3 -0.04 -0.06 -0.07 -0.04 1.64 1.43 2b2xH1 LEU 179 HG -0.09 0.03 -0.42 -0.04 1.64 1.12 2b2xH1 LEU 179 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.82 2b2xH1 LEU 179 HD23 0.00 0.09 -0.14 -0.04 0.89 0.80 2b2xH1 TYR 180 H -0.05 0.84 0.23 -0.55 8.29 8.76 2b2xH1 TYR 180 HA -0.15 0.24 0.77 -0.75 4.56 4.66 2b2xH1 TYR 180 HB2 -1.52 0.08 -0.06 -0.04 3.06 1.52 2b2xH1 TYR 180 HB3 -0.45 -0.06 -0.05 -0.04 2.98 2.38 2b2xH1 TYR 180 HD2 -0.05 0.12 -0.20 -0.04 7.15 6.98 2b2xH1 TYR 180 HE2 -0.04 -0.00 -0.11 -0.04 6.85 6.65 2b2xH1 THR 181 H 0.09 0.29 0.30 -0.55 8.28 8.41 2b2xH1 THR 181 HA 0.15 0.27 0.83 -0.75 4.39 4.90 2b2xH1 THR 181 HB 0.05 0.03 0.08 -0.04 4.32 4.43 2b2xH1 THR 181 HG23 0.08 -0.01 -0.15 -0.04 1.22 1.09 2b2xH1 LEU 182 H 0.18 0.54 0.26 -0.55 8.37 8.81 2b2xH1 LEU 182 HA 0.14 0.15 0.57 -0.75 4.35 4.46 2b2xH1 LEU 182 HB2 0.18 0.33 0.06 -0.04 1.64 2.17 2b2xH1 LEU 182 HB3 0.21 -0.10 -0.14 -0.04 1.64 1.56 2b2xH1 LEU 182 HG 0.19 -0.02 -0.06 -0.04 1.64 1.71 2b2xH1 LEU 182 HD13 0.09 0.01 -0.43 -0.04 0.93 0.55 2b2xH1 LEU 182 HD23 0.10 0.00 -0.09 -0.04 0.89 0.86 2b2xH1 SER 183 H 0.18 0.25 0.22 -0.55 8.46 8.56 2b2xH1 SER 183 HA 0.12 0.28 1.07 -0.75 4.49 5.21 2b2xH1 SER 183 HB2 0.05 0.03 0.03 -0.04 3.95 4.02 2b2xH1 SER 183 HB3 0.02 -0.02 -0.07 -0.04 3.93 3.83 2b2xH1 SER 184 H 0.23 0.38 0.32 -0.55 8.46 8.85 2b2xH1 SER 184 HA 0.41 0.35 0.94 -0.75 4.49 5.43 2b2xH1 SER 184 HB2 0.22 0.03 -0.12 -0.04 3.95 4.04 2b2xH1 SER 184 HB3 0.32 -0.04 0.03 -0.04 3.93 4.19 2b2xH1 SER 185 H 0.32 0.46 0.32 -0.55 8.46 9.01 2b2xH1 SER 185 HA 0.06 0.30 1.20 -0.75 4.49 5.30 2b2xH1 SER 185 HB2 0.03 0.09 0.08 -0.04 3.95 4.11 2b2xH1 SER 185 HB3 0.17 -0.05 -0.06 -0.04 3.93 3.94 2b2xH1 VAL 186 H -0.42 0.69 0.33 -0.55 8.24 8.28 2b2xH1 VAL 186 HA -0.43 0.40 0.95 -0.75 4.13 4.30 2b2xH1 VAL 186 HB -1.81 -0.04 -0.20 -0.04 2.12 0.03 2b2xH1 VAL 186 HG13 -1.40 -0.03 -0.16 -0.04 0.97 -0.66 2b2xH1 VAL 186 HG23 -0.50 0.02 -0.21 -0.04 0.95 0.22 2b2xH1 THR 187 H -0.25 0.58 0.27 -0.55 8.28 8.33 2b2xH1 THR 187 HA -0.18 0.35 1.20 -0.75 4.39 5.00 2b2xH1 THR 187 HB -0.10 -0.06 0.13 -0.04 4.32 4.25 2b2xH1 THR 187 HG23 -0.06 0.00 -0.25 -0.04 1.22 0.87 2b2xH1 VAL 188 H -0.12 0.50 0.26 -0.55 8.24 8.32 2b2xH1 VAL 188 HA -0.06 0.18 0.83 -0.75 4.13 4.33 2b2xH1 VAL 188 HB -0.00 0.03 0.04 -0.04 2.12 2.14 2b2xH1 VAL 188 HG13 -0.11 -0.01 -0.26 -0.04 0.97 0.55 2b2xH1 VAL 188 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.74 2b2xH1 PRO 189 HA 0.01 0.12 0.64 -0.51 4.44 4.70 2b2xH1 PRO 189 HB2 0.02 -0.06 0.05 -0.04 2.28 2.25 2b2xH1 PRO 189 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 2b2xH1 PRO 189 HG2 0.03 -0.01 0.04 -0.04 2.03 2.05 2b2xH1 PRO 189 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 2b2xH1 PRO 189 HD2 -0.00 0.11 0.21 -0.04 3.68 3.96 2b2xH1 PRO 189 HD3 -0.01 0.15 0.15 -0.04 3.65 3.89 2b2xH1 SER 190 H 0.03 0.69 0.47 -0.55 8.46 9.10 2b2xH1 SER 190 HA 0.12 0.05 0.47 -0.75 4.49 4.37 2b2xH1 SER 190 HB2 0.07 0.01 0.05 -0.04 3.95 4.04 2b2xH1 SER 190 HB3 0.05 -0.02 -0.20 -0.04 3.93 3.72 2b2xH1 SER 191 H 0.04 0.07 -0.39 -0.55 8.46 7.63 2b2xH1 SER 191 HA 0.03 0.17 0.59 -0.75 4.49 4.52 2b2xH1 SER 191 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 2b2xH1 SER 191 HB3 0.02 0.00 0.05 -0.04 3.93 3.96 2b2xH1 THR 192 H 0.09 0.29 -0.54 -0.55 8.28 7.58 2b2xH1 THR 192 HA 0.05 0.14 0.85 -0.75 4.39 4.68 2b2xH1 THR 192 HB 0.08 0.30 0.04 -0.04 4.32 4.70 2b2xH1 THR 192 HG23 0.09 -0.01 -0.16 -0.04 1.22 1.10 2b2xH1 TRP 193 H 0.22 0.23 0.05 -0.55 7.97 7.93 2b2xH1 TRP 193 HA 0.01 0.26 0.87 -0.75 4.62 5.00 2b2xH1 TRP 193 HB2 -0.01 -0.00 -0.10 -0.04 3.23 3.07 2b2xH1 TRP 193 HB3 -0.01 -0.02 0.05 -0.04 3.23 3.21 2b2xH1 TRP 193 HD1 0.03 0.07 0.07 -0.04 7.22 7.34 2b2xH1 TRP 193 HE1 0.05 0.44 0.17 -0.04 10.20 10.83 2b2xH1 TRP 193 HE3 -0.00 -0.01 -0.16 -0.04 7.59 7.38 2b2xH1 TRP 193 HZ2 0.04 -0.02 -0.56 -0.04 7.44 6.86 2b2xH1 TRP 193 HZ3 0.01 -0.04 -0.03 -0.04 7.13 7.03 2b2xH1 TRP 193 HH2 0.02 -0.11 -0.12 -0.04 7.19 6.95 2b2xH1 PRO 194 HA -0.91 0.18 0.36 -0.51 4.44 3.55 2b2xH1 PRO 194 HB2 -0.63 0.04 0.12 -0.04 2.28 1.77 2b2xH1 PRO 194 HB3 -1.96 0.03 0.11 -0.04 2.02 0.15 2b2xH1 PRO 194 HG2 -0.39 0.03 -0.05 -0.04 2.03 1.58 2b2xH1 PRO 194 HG3 -0.61 -0.00 0.06 -0.04 2.03 1.44 2b2xH1 PRO 194 HD2 -0.30 0.11 0.44 -0.04 3.68 3.89 2b2xH1 PRO 194 HD3 -0.85 0.06 -0.03 -0.04 3.65 2.79 2b2xH1 SER 195 H -0.11 0.10 -0.39 -0.55 8.46 7.52 2b2xH1 SER 195 HA -0.09 0.02 0.34 -0.75 4.49 4.02 2b2xH1 SER 195 HB2 -0.03 -0.03 -0.02 -0.04 3.95 3.83 2b2xH1 SER 195 HB3 -0.05 -0.03 -0.04 -0.04 3.93 3.77 2b2xH1 GLU 196 H 0.03 0.66 -0.03 -0.55 8.60 8.71 2b2xH1 GLU 196 HA 0.03 0.05 0.82 -0.75 4.29 4.44 2b2xH1 GLU 196 HB2 0.08 0.21 0.14 -0.04 2.09 2.48 2b2xH1 GLU 196 HB3 0.06 -0.06 0.05 -0.04 1.99 2.00 2b2xH1 GLU 196 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.26 2b2xH1 GLU 196 HG3 0.03 -0.00 0.01 -0.04 2.34 2.34 2b2xH1 THR 197 H 0.07 0.06 0.11 -0.55 8.28 7.98 2b2xH1 THR 197 HA 0.17 0.15 0.50 -0.75 4.39 4.46 2b2xH1 THR 197 HB 0.08 -0.03 0.10 -0.04 4.32 4.43 2b2xH1 THR 197 HG23 0.11 -0.03 -0.25 -0.04 1.22 1.01 2b2xH1 VAL 198 H 0.31 0.28 0.19 -0.55 8.24 8.47 2b2xH1 VAL 198 HA 0.22 0.12 0.87 -0.75 4.13 4.58 2b2xH1 VAL 198 HB 0.20 0.05 0.14 -0.04 2.12 2.47 2b2xH1 VAL 198 HG13 0.11 -0.02 -0.18 -0.04 0.97 0.84 2b2xH1 VAL 198 HG23 0.14 0.04 -0.26 -0.04 0.95 0.84 2b2xH1 THR 199 H 0.27 0.16 0.15 -0.55 8.28 8.31 2b2xH1 THR 199 HA 0.16 0.28 0.88 -0.75 4.39 4.95 2b2xH1 THR 199 HB 0.04 0.06 -0.43 -0.04 4.32 3.96 2b2xH1 THR 199 HG23 0.11 0.03 -0.35 -0.04 1.22 0.97 2b2xH1 CYS 200 H -0.24 0.64 0.18 -0.55 8.50 8.53 2b2xH1 CYS 200 HA -0.97 0.15 1.08 -0.75 4.58 4.08 2b2xH1 CYS 200 HB2 -1.36 0.08 -0.01 -0.04 2.97 1.64 2b2xH1 CYS 200 HB3 -2.42 -0.03 -0.05 -0.04 2.97 0.44 2b2xH1 ASN 201 H -0.40 0.65 0.26 -0.55 8.53 8.50 2b2xH1 ASN 201 HA -0.16 0.24 0.94 -0.75 4.76 5.03 2b2xH1 ASN 201 HB2 -0.13 -0.07 0.03 -0.04 2.88 2.67 2b2xH1 ASN 201 HB3 -0.09 0.06 -0.06 -0.04 2.79 2.66 2b2xH1 ASN 201 HD21 -0.03 -0.05 -0.20 -0.04 7.03 6.70 2b2xH1 ASN 201 HD22 -0.07 0.11 -0.20 -0.04 7.74 7.53 2b2xH1 VAL 202 H -0.14 0.70 0.34 -0.55 8.24 8.60 2b2xH1 VAL 202 HA -0.15 0.50 1.19 -0.75 4.13 4.91 2b2xH1 VAL 202 HB -0.15 -0.03 0.03 -0.04 2.12 1.94 2b2xH1 VAL 202 HG13 -0.17 0.01 -0.20 -0.04 0.97 0.56 2b2xH1 VAL 202 HG23 -0.22 -0.01 -0.31 -0.04 0.95 0.38 2b2xH1 ALA 203 H -0.10 0.51 0.35 -0.55 8.40 8.61 2b2xH1 ALA 203 HA -0.05 0.37 1.02 -0.75 4.34 4.92 2b2xH1 ALA 203 HB3 -0.06 -0.03 0.00 -0.04 1.41 1.29 2b2xH1 HIS 204 H 0.01 0.62 0.14 -0.55 8.41 8.63 2b2xH1 HIS 204 HA -0.14 0.24 0.92 -0.75 4.63 4.89 2b2xH1 HIS 204 HB2 -0.18 0.04 -0.05 -0.04 3.26 3.03 2b2xH1 HIS 204 HB3 -0.08 -0.05 0.18 -0.04 3.20 3.21 2b2xH1 HIS 204 HD2 -0.12 0.34 0.08 -0.04 6.97 7.23 2b2xH1 HIS 204 HE1 0.09 0.17 -0.17 -0.04 7.75 7.80 2b2xH1 PRO 205 HA -0.12 0.03 0.48 -0.51 4.44 4.32 2b2xH1 PRO 205 HB2 -0.10 0.07 -0.02 -0.04 2.28 2.19 2b2xH1 PRO 205 HB3 -0.08 0.02 0.07 -0.04 2.02 1.98 2b2xH1 PRO 205 HG2 -0.11 0.11 0.03 -0.04 2.03 2.02 2b2xH1 PRO 205 HG3 -0.07 0.03 -0.02 -0.04 2.03 1.92 2b2xH1 PRO 205 HD2 -0.06 0.25 0.06 -0.04 3.68 3.89 2b2xH1 PRO 205 HD3 -0.07 0.06 -0.17 -0.04 3.65 3.43 2b2xH1 ALA 206 H -0.57 0.21 -0.26 -0.55 8.40 7.24 2b2xH1 ALA 206 HA -0.17 0.06 0.35 -0.75 4.34 3.83 2b2xH1 ALA 206 HB3 -0.28 0.03 0.02 -0.04 1.41 1.14 2b2xH1 SER 207 H -0.49 0.24 -0.31 -0.55 8.46 7.36 2b2xH1 SER 207 HA -0.02 0.22 0.85 -0.75 4.49 4.78 2b2xH1 SER 207 HB2 0.09 0.01 0.05 -0.04 3.95 4.06 2b2xH1 SER 207 HB3 0.19 0.03 -0.23 -0.04 3.93 3.88 2b2xH1 SER 208 H -0.13 0.33 -0.33 -0.55 8.46 7.79 2b2xH1 SER 208 HA -0.06 -0.04 0.29 -0.75 4.49 3.93 2b2xH1 SER 208 HB2 -0.04 0.03 -0.08 -0.04 3.95 3.82 2b2xH1 SER 208 HB3 -0.02 0.11 -0.04 -0.04 3.93 3.94 2b2xH1 THR 209 H -0.02 0.31 -0.12 -0.55 8.28 7.90 2b2xH1 THR 209 HA -0.00 0.22 0.91 -0.75 4.39 4.76 2b2xH1 THR 209 HB 0.07 -0.13 0.07 -0.04 4.32 4.29 2b2xH1 THR 209 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.03 2b2xH1 LYS 210 H -0.02 0.30 0.19 -0.55 8.42 8.33 2b2xH1 LYS 210 HA -0.04 0.21 0.98 -0.75 4.32 4.71 2b2xH1 LYS 210 HB2 -0.03 0.00 0.06 -0.04 1.87 1.86 2b2xH1 LYS 210 HB3 -0.03 -0.03 -0.07 -0.04 1.79 1.61 2b2xH1 LYS 210 HG2 -0.04 -0.01 -0.08 -0.04 1.46 1.29 2b2xH1 LYS 210 HG3 -0.03 -0.01 -0.42 -0.04 1.46 0.96 2b2xH1 LYS 210 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.56 2b2xH1 LYS 210 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.50 2b2xH1 LYS 210 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.82 2b2xH1 LYS 210 HE3 -0.03 0.02 -0.12 -0.04 2.99 2.82 2b2xH1 VAL 211 H -0.07 0.55 0.25 -0.55 8.24 8.42 2b2xH1 VAL 211 HA -0.04 0.09 0.69 -0.75 4.13 4.12 2b2xH1 VAL 211 HB -0.05 0.09 -0.21 -0.04 2.12 1.91 2b2xH1 VAL 211 HG13 -0.10 0.02 -0.04 -0.04 0.97 0.81 2b2xH1 VAL 211 HG23 -0.05 -0.01 -0.13 -0.04 0.95 0.73 2b2xH1 ASP 212 H -0.04 0.23 0.08 -0.55 8.40 8.13 2b2xH1 ASP 212 HA -0.09 0.22 0.87 -0.75 4.63 4.88 2b2xH1 ASP 212 HB2 -0.02 0.01 0.15 -0.04 2.71 2.81 2b2xH1 ASP 212 HB3 -0.02 -0.02 -0.06 -0.04 2.70 2.55 2b2xH1 LYS 213 H -0.11 0.63 0.12 -0.55 8.42 8.51 2b2xH1 LYS 213 HA -0.01 0.14 0.88 -0.75 4.32 4.58 2b2xH1 LYS 213 HB2 -0.06 0.02 -0.06 -0.04 1.87 1.73 2b2xH1 LYS 213 HB3 -0.09 -0.04 0.10 -0.04 1.79 1.72 2b2xH1 LYS 213 HG2 0.01 -0.03 -0.23 -0.04 1.46 1.18 2b2xH1 LYS 213 HG3 0.04 0.07 -0.25 -0.04 1.46 1.27 2b2xH1 LYS 213 HD2 0.06 -0.00 0.06 -0.04 1.69 1.77 2b2xH1 LYS 213 HD3 0.03 -0.03 0.10 -0.04 1.68 1.74 2b2xH1 LYS 213 HE2 -0.02 -0.09 -0.03 -0.04 2.99 2.81 2b2xH1 LYS 213 HE3 0.01 0.32 0.07 -0.04 2.99 3.34 2b2xH1 LYS 214 H 0.04 0.19 0.14 -0.55 8.42 8.24 2b2xH1 LYS 214 HA 0.11 0.00 0.58 -0.75 4.32 4.26 2b2xH1 LYS 214 HB2 0.07 -0.02 0.05 -0.04 1.87 1.93 2b2xH1 LYS 214 HB3 0.08 0.00 0.06 -0.04 1.79 1.89 2b2xH1 LYS 214 HG2 0.17 0.11 -0.23 -0.04 1.46 1.47 2b2xH1 LYS 214 HG3 0.14 -0.06 -0.06 -0.04 1.46 1.44 2b2xH1 LYS 214 HD2 0.07 -0.03 -0.05 -0.04 1.69 1.64 2b2xH1 LYS 214 HD3 0.07 -0.00 -0.07 -0.04 1.68 1.64 2b2xH1 LYS 214 HE2 0.10 0.09 -0.07 -0.04 2.99 3.07 2b2xH1 LYS 214 HE3 0.09 -0.07 -0.04 -0.04 2.99 2.93 2b2xH1 ILE 215 H 0.24 0.77 0.41 -0.55 8.25 9.13 2b2xH1 ILE 215 HA 0.19 0.09 0.80 -0.75 4.18 4.50 2b2xH1 ILE 215 HB 0.17 -0.02 0.20 -0.04 1.89 2.21 2b2xH1 ILE 215 HG12 0.34 0.02 -0.05 -0.04 1.49 1.75 2b2xH1 ILE 215 HG13 0.35 -0.06 -0.07 -0.04 1.21 1.39 2b2xH1 ILE 215 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2b2xH1 ILE 215 HD13 0.19 0.01 -0.11 -0.04 0.88 0.93 2b2xH1 VAL 216 H 0.22 0.21 0.12 -0.55 8.24 8.24 2b2xH1 VAL 216 HA 0.26 0.18 0.84 -0.75 4.13 4.66 2b2xH1 VAL 216 HB 0.13 -0.02 0.09 -0.04 2.12 2.28 2b2xH1 VAL 216 HG13 0.06 0.09 -0.13 -0.04 0.97 0.95 2b2xH1 VAL 216 HG23 0.10 -0.01 -0.13 -0.04 0.95 0.87 2b2xH1 PRO 217 HA 0.50 0.09 0.21 -0.51 4.44 4.74 2b2xH1 PRO 217 HB2 -0.07 0.03 0.06 -0.04 2.28 2.25 2b2xH1 PRO 217 HB3 -0.53 0.04 0.05 -0.04 2.02 1.53 2b2xH1 PRO 217 HG2 -0.12 0.02 0.05 -0.04 2.03 1.94 2b2xH1 PRO 217 HG3 -0.42 0.05 0.07 -0.04 2.03 1.69 2b2xH1 PRO 217 HD2 -0.06 0.08 0.19 -0.04 3.68 3.85 2b2xH1 PRO 217 HD3 -0.41 0.18 0.17 -0.04 3.65 3.54