============================================================================= 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 27 1.000 -20.074 -22.975 64.442 -99.200 -91.000 PHE 32 1.000 -17.643 -24.363 68.363 -99.200 -91.000 TRP 33 1.040 -14.400 -31.167 72.126 -99.200 -91.000 TRP6 33 1.020 -12.129 -31.089 72.788 -99.200 -91.000 TRP 36 1.040 -6.771 -26.131 63.297 -99.200 -91.000 TRP6 36 1.020 -7.014 -24.967 61.249 -99.200 -91.000 TRP 47 1.040 -8.233 -34.696 65.675 -99.200 -91.000 TRP6 47 1.020 -6.805 -34.939 67.544 -99.200 -91.000 TYR 52 0.840 -15.480 -27.423 75.035 -99.200 -91.000 TRP 59 1.040 -7.482 -31.963 74.900 -99.200 -91.000 TRP6 59 1.020 -6.621 -33.549 76.428 -99.200 -91.000 TYR 60 0.840 -1.408 -29.357 70.122 -99.200 -91.000 TRP 63 1.040 0.298 -37.207 63.517 -99.200 -91.000 TRP6 63 1.020 -0.025 -35.214 62.290 -99.200 -91.000 PHE 68 1.000 1.285 -29.259 62.902 -99.200 -91.000 TYR 92 0.840 -2.027 -28.620 57.393 -99.200 -91.000 PHE 93 1.000 -10.261 -30.125 54.342 -99.200 -91.000 TYR 103 0.840 -21.959 -35.978 66.075 -99.200 -91.000 PHE 104 1.000 -13.846 -33.914 63.610 -99.200 -91.000 TRP 107 1.040 -16.265 -31.774 57.894 -99.200 -91.000 TRP6 107 1.020 -14.040 -32.546 58.116 -99.200 -91.000 PHE 126 1.000 2.449 -23.330 26.292 -99.200 -91.000 TYR 149 0.840 0.136 -25.198 37.975 -99.200 -91.000 PHE 150 1.000 6.347 -24.881 43.777 -99.200 -91.000 TRP 158 1.040 -12.894 -24.744 29.493 -99.200 -91.000 TRP6 158 1.020 -11.739 -24.514 27.432 -99.200 -91.000 HIS 168 0.900 -14.957 -34.894 31.461 -99.200 -91.000 PHE 170 1.000 -8.178 -34.966 31.915 -99.200 -91.000 TYR 180 0.840 2.211 -29.333 41.594 -99.200 -91.000 TYR 198 0.840 -16.968 -23.088 22.243 -99.200 -91.000 HIS 204 0.900 -0.054 -20.272 39.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x7lC1 GLN 1 HA -0.07 -0.02 0.20 -0.75 4.36 3.72 2x7lC1 GLN 1 HB2 -0.07 -0.05 0.08 -0.04 2.15 2.07 2x7lC1 GLN 1 HB3 -0.07 -0.01 0.01 -0.04 2.02 1.91 2x7lC1 GLN 1 HG2 -0.04 -0.01 0.07 -0.04 2.40 2.38 2x7lC1 GLN 1 HG3 -0.03 -0.03 0.04 -0.04 2.39 2.33 2x7lC1 GLN 1 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.92 2x7lC1 GLN 1 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 2x7lC1 GLU 2 H -0.24 0.10 0.09 -0.55 8.60 8.01 2x7lC1 GLU 2 HA -0.52 -0.01 0.32 -0.75 4.29 3.33 2x7lC1 GLU 2 HB2 -0.49 -0.00 0.00 -0.04 2.09 1.56 2x7lC1 GLU 2 HB3 -1.88 -0.10 -0.06 -0.04 1.99 -0.09 2x7lC1 GLU 2 HG2 -0.95 -0.12 -0.35 -0.04 2.34 0.88 2x7lC1 GLU 2 HG3 -0.38 0.13 0.02 -0.04 2.34 2.07 2x7lC1 GLN 3 H -0.28 0.10 0.23 -0.55 8.47 7.98 2x7lC1 GLN 3 HA -0.00 0.07 0.59 -0.75 4.36 4.27 2x7lC1 GLN 3 HB2 -0.04 0.18 -0.30 -0.04 2.15 1.95 2x7lC1 GLN 3 HB3 0.02 -0.05 -0.03 -0.04 2.02 1.92 2x7lC1 GLN 3 HG2 0.04 -0.06 0.06 -0.04 2.40 2.40 2x7lC1 GLN 3 HG3 0.01 0.06 0.12 -0.04 2.39 2.53 2x7lC1 GLN 3 HE21 0.00 -0.06 -0.02 -0.04 6.97 6.85 2x7lC1 GLN 3 HE22 -0.01 0.06 -0.01 -0.04 7.69 7.69 2x7lC1 LEU 4 H 0.09 0.35 0.19 -0.55 8.37 8.45 2x7lC1 LEU 4 HA 0.11 0.30 0.64 -0.75 4.35 4.64 2x7lC1 LEU 4 HB2 0.09 0.06 -0.24 -0.04 1.64 1.51 2x7lC1 LEU 4 HB3 0.03 -0.07 -0.16 -0.04 1.64 1.39 2x7lC1 LEU 4 HG 0.25 -0.04 -0.60 -0.04 1.64 1.20 2x7lC1 LEU 4 HD13 -0.03 -0.03 -0.42 -0.04 0.93 0.40 2x7lC1 LEU 4 HD23 0.04 0.00 -0.11 -0.04 0.89 0.78 2x7lC1 VAL 5 H 0.07 0.23 0.15 -0.55 8.24 8.14 2x7lC1 VAL 5 HA 0.07 0.15 0.95 -0.75 4.13 4.54 2x7lC1 VAL 5 HB 0.05 -0.06 0.06 -0.04 2.12 2.14 2x7lC1 VAL 5 HG13 0.05 0.05 0.02 -0.04 0.97 1.04 2x7lC1 VAL 5 HG23 0.05 0.04 -0.17 -0.04 0.95 0.83 2x7lC1 GLU 6 H 0.07 0.19 0.22 -0.55 8.60 8.53 2x7lC1 GLU 6 HA 0.15 0.40 1.28 -0.75 4.29 5.36 2x7lC1 GLU 6 HB2 0.29 0.07 0.03 -0.04 2.09 2.44 2x7lC1 GLU 6 HB3 0.22 -0.07 -0.03 -0.04 1.99 2.07 2x7lC1 GLU 6 HG2 0.06 0.22 -0.23 -0.04 2.34 2.35 2x7lC1 GLU 6 HG3 0.18 0.18 -0.14 -0.04 2.34 2.52 2x7lC1 SER 7 H 0.13 0.54 0.41 -0.55 8.46 9.00 2x7lC1 SER 7 HA 0.04 0.13 0.61 -0.75 4.49 4.52 2x7lC1 SER 7 HB2 0.03 -0.04 0.15 -0.04 3.95 4.04 2x7lC1 SER 7 HB3 0.04 0.09 -0.00 -0.04 3.93 4.02 2x7lC1 GLY 8 H 0.01 0.21 0.13 -0.55 8.43 8.23 2x7lC1 GLY 8 HA2 -0.02 0.06 0.32 -0.51 4.01 3.86 2x7lC1 GLY 8 HA3 -0.03 0.20 0.74 -0.51 4.01 4.42 2x7lC1 GLY 9 H 0.01 0.00 -0.30 -0.55 8.43 7.59 2x7lC1 GLY 9 HA2 -0.03 0.03 0.26 -0.51 4.01 3.76 2x7lC1 GLY 9 HA3 0.01 -0.10 -0.04 -0.51 4.01 3.37 2x7lC1 ARG 10 H -0.03 0.21 0.28 -0.55 8.46 8.37 2x7lC1 ARG 10 HA -0.03 0.09 0.64 -0.75 4.34 4.28 2x7lC1 ARG 10 HB2 -0.03 -0.00 -0.24 -0.04 1.90 1.59 2x7lC1 ARG 10 HB3 -0.03 0.03 -0.07 -0.04 1.80 1.68 2x7lC1 ARG 10 HG2 -0.02 0.28 -0.05 -0.04 1.67 1.83 2x7lC1 ARG 10 HG3 -0.03 -0.05 0.11 -0.04 1.67 1.66 2x7lC1 ARG 10 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.15 2x7lC1 ARG 10 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 2x7lC1 LEU 11 H -0.04 0.14 0.20 -0.55 8.37 8.12 2x7lC1 LEU 11 HA -0.02 0.14 0.73 -0.75 4.35 4.45 2x7lC1 LEU 11 HB2 -0.14 -0.04 0.16 -0.04 1.64 1.58 2x7lC1 LEU 11 HB3 -0.02 -0.01 0.20 -0.04 1.64 1.77 2x7lC1 LEU 11 HG 0.04 -0.06 -0.09 -0.04 1.64 1.49 2x7lC1 LEU 11 HD13 0.13 0.06 -0.16 -0.04 0.93 0.92 2x7lC1 LEU 11 HD23 0.15 0.02 -0.04 -0.04 0.89 0.98 2x7lC1 VAL 12 H 0.02 0.68 0.53 -0.55 8.24 8.92 2x7lC1 VAL 12 HA 0.01 0.10 0.83 -0.75 4.13 4.32 2x7lC1 VAL 12 HB -0.01 0.12 0.11 -0.04 2.12 2.30 2x7lC1 VAL 12 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 2x7lC1 VAL 12 HG23 -0.02 -0.02 -0.03 -0.04 0.95 0.85 2x7lC1 THR 13 H 0.02 0.07 0.15 -0.55 8.28 7.97 2x7lC1 THR 13 HA 0.04 0.26 0.48 -0.75 4.39 4.42 2x7lC1 THR 13 HB 0.01 0.09 0.03 -0.04 4.32 4.42 2x7lC1 THR 13 HG23 0.03 -0.01 0.06 -0.04 1.22 1.26 2x7lC1 PRO 14 HA 0.01 0.10 0.35 -0.51 4.44 4.39 2x7lC1 PRO 14 HB2 0.01 0.05 0.02 -0.04 2.28 2.32 2x7lC1 PRO 14 HB3 0.02 -0.09 0.06 -0.04 2.02 1.97 2x7lC1 PRO 14 HG2 0.02 0.02 0.04 -0.04 2.03 2.08 2x7lC1 PRO 14 HG3 0.04 -0.02 -0.09 -0.04 2.03 1.92 2x7lC1 PRO 14 HD2 0.02 0.11 0.14 -0.04 3.68 3.91 2x7lC1 PRO 14 HD3 0.03 0.12 -0.04 -0.04 3.65 3.73 2x7lC1 GLY 15 H -0.01 0.72 0.15 -0.55 8.43 8.75 2x7lC1 GLY 15 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.80 2x7lC1 GLY 15 HA3 -0.01 0.03 0.42 -0.51 4.01 3.93 2x7lC1 THR 16 H -0.02 0.26 -0.97 -0.55 8.28 7.01 2x7lC1 THR 16 HA -0.03 -0.01 0.57 -0.75 4.39 4.16 2x7lC1 THR 16 HB -0.02 0.00 0.05 -0.04 4.32 4.31 2x7lC1 THR 16 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.14 2x7lC1 ALA 17 H -0.05 0.14 0.28 -0.55 8.40 8.22 2x7lC1 ALA 17 HA -0.10 0.16 0.45 -0.75 4.34 4.09 2x7lC1 ALA 17 HB3 -0.09 0.04 0.14 -0.04 1.41 1.46 2x7lC1 LEU 18 H -0.14 0.26 0.29 -0.55 8.37 8.23 2x7lC1 LEU 18 HA -0.09 0.14 0.75 -0.75 4.35 4.40 2x7lC1 LEU 18 HB2 -0.09 0.12 0.00 -0.04 1.64 1.63 2x7lC1 LEU 18 HB3 -0.15 -0.09 0.06 -0.04 1.64 1.41 2x7lC1 LEU 18 HG -0.08 -0.01 0.10 -0.04 1.64 1.61 2x7lC1 LEU 18 HD13 -0.07 -0.00 0.05 -0.04 0.93 0.87 2x7lC1 LEU 18 HD23 -0.16 0.01 -0.27 -0.04 0.89 0.44 2x7lC1 THR 19 H -0.10 0.28 0.15 -0.55 8.28 8.06 2x7lC1 THR 19 HA -0.17 0.16 0.91 -0.75 4.39 4.53 2x7lC1 THR 19 HB -0.07 -0.01 0.05 -0.04 4.32 4.25 2x7lC1 THR 19 HG23 -0.08 0.00 -0.16 -0.04 1.22 0.94 2x7lC1 LEU 20 H -0.27 0.81 0.33 -0.55 8.37 8.69 2x7lC1 LEU 20 HA -0.10 0.21 0.83 -0.75 4.35 4.54 2x7lC1 LEU 20 HB2 -0.69 -0.07 0.08 -0.04 1.64 0.93 2x7lC1 LEU 20 HB3 -0.23 0.01 0.02 -0.04 1.64 1.41 2x7lC1 LEU 20 HG -0.31 -0.02 -0.17 -0.04 1.64 1.10 2x7lC1 LEU 20 HD13 -0.61 -0.02 -0.11 -0.04 0.93 0.15 2x7lC1 LEU 20 HD23 -0.10 -0.00 -0.26 -0.04 0.89 0.49 2x7lC1 THR 21 H 0.09 0.52 0.31 -0.55 8.28 8.66 2x7lC1 THR 21 HA 0.16 0.22 0.97 -0.75 4.39 4.99 2x7lC1 THR 21 HB 0.07 0.06 -0.06 -0.04 4.32 4.35 2x7lC1 THR 21 HG23 0.02 0.03 -0.26 -0.04 1.22 0.97 2x7lC1 CYS 22 H 0.24 0.85 0.21 -0.55 8.50 9.25 2x7lC1 CYS 22 HA 0.14 0.24 0.95 -0.75 4.58 5.15 2x7lC1 CYS 22 HB2 -0.06 -0.03 -0.20 -0.04 2.97 2.65 2x7lC1 CYS 22 HB3 0.08 0.04 0.05 -0.04 2.97 3.10 2x7lC1 LYS 23 H 0.08 0.80 0.25 -0.55 8.42 8.98 2x7lC1 LYS 23 HA 0.06 0.06 0.60 -0.75 4.32 4.29 2x7lC1 LYS 23 HB2 0.06 -0.05 0.18 -0.04 1.87 2.01 2x7lC1 LYS 23 HB3 0.05 0.05 -0.02 -0.04 1.79 1.83 2x7lC1 LYS 23 HG2 0.05 0.01 -0.11 -0.04 1.46 1.37 2x7lC1 LYS 23 HG3 0.07 -0.00 -0.09 -0.04 1.46 1.39 2x7lC1 LYS 23 HD2 0.05 -0.03 -0.04 -0.04 1.69 1.63 2x7lC1 LYS 23 HD3 0.04 0.00 -0.07 -0.04 1.68 1.61 2x7lC1 LYS 23 HE2 0.04 -0.02 -0.13 -0.04 2.99 2.84 2x7lC1 LYS 23 HE3 0.06 0.06 -0.28 -0.04 2.99 2.79 2x7lC1 VAL 24 H 0.06 0.19 0.23 -0.55 8.24 8.17 2x7lC1 VAL 24 HA 0.20 0.13 0.60 -0.75 4.13 4.31 2x7lC1 VAL 24 HB 0.06 0.05 0.22 -0.04 2.12 2.40 2x7lC1 VAL 24 HG13 0.12 -0.01 -0.03 -0.04 0.97 1.01 2x7lC1 VAL 24 HG23 -0.02 0.03 0.05 -0.04 0.95 0.96 2x7lC1 SER 25 H 0.34 0.40 0.30 -0.55 8.46 8.95 2x7lC1 SER 25 HA 0.14 0.02 0.72 -0.75 4.49 4.62 2x7lC1 SER 25 HB2 0.04 0.03 -0.14 -0.04 3.95 3.84 2x7lC1 SER 25 HB3 0.06 0.06 -0.11 -0.04 3.93 3.90 2x7lC1 GLY 26 H 0.07 0.18 0.11 -0.55 8.43 8.25 2x7lC1 GLY 26 HA2 -0.04 0.05 0.22 -0.51 4.01 3.73 2x7lC1 GLY 26 HA3 -0.16 0.34 0.66 -0.51 4.01 4.34 2x7lC1 PHE 27 H 0.22 0.06 -0.04 -0.55 8.34 8.02 2x7lC1 PHE 27 HA -0.04 0.03 0.56 -0.75 4.62 4.42 2x7lC1 PHE 27 HB2 0.16 0.07 0.10 -0.04 3.15 3.44 2x7lC1 PHE 27 HB3 0.04 0.05 -0.02 -0.04 3.06 3.09 2x7lC1 PHE 27 HD2 -0.16 -0.02 -0.06 -0.04 7.28 7.01 2x7lC1 PHE 27 HE2 -0.18 0.10 -0.02 -0.04 7.38 7.24 2x7lC1 PHE 27 HZ -0.14 0.01 -0.16 -0.04 7.32 7.00 2x7lC1 SER 28 H 0.02 0.19 0.22 -0.55 8.46 8.34 2x7lC1 SER 28 HA 0.05 0.07 0.32 -0.75 4.49 4.17 2x7lC1 SER 28 HB2 0.03 0.01 0.06 -0.04 3.95 4.00 2x7lC1 SER 28 HB3 0.01 0.06 0.15 -0.04 3.93 4.11 2x7lC1 LEU 29 H 0.12 -0.03 -0.19 -0.55 8.37 7.72 2x7lC1 LEU 29 HA 0.09 -0.01 0.46 -0.75 4.35 4.14 2x7lC1 LEU 29 HB2 0.15 0.06 -0.09 -0.04 1.64 1.73 2x7lC1 LEU 29 HB3 0.08 0.03 0.06 -0.04 1.64 1.77 2x7lC1 LEU 29 HG 0.17 -0.03 -0.07 -0.04 1.64 1.67 2x7lC1 LEU 29 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 2x7lC1 LEU 29 HD23 0.06 -0.01 0.06 -0.04 0.89 0.96 2x7lC1 SER 30 H 0.08 0.06 0.16 -0.55 8.46 8.21 2x7lC1 SER 30 HA 0.05 0.15 0.44 -0.75 4.49 4.37 2x7lC1 SER 30 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 2x7lC1 SER 30 HB3 0.03 0.06 0.16 -0.04 3.93 4.14 2x7lC1 GLY 31 H 0.06 0.13 0.12 -0.55 8.43 8.19 2x7lC1 GLY 31 HA2 -0.31 0.18 0.83 -0.51 4.01 4.20 2x7lC1 GLY 31 HA3 0.02 -0.11 0.34 -0.51 4.01 3.74 2x7lC1 PHE 32 H -0.94 0.19 0.28 -0.55 8.34 7.32 2x7lC1 PHE 32 HA -0.81 0.11 0.47 -0.75 4.62 3.64 2x7lC1 PHE 32 HB2 -0.24 0.09 0.19 -0.04 3.15 3.15 2x7lC1 PHE 32 HB3 -0.20 0.15 -0.10 -0.04 3.06 2.86 2x7lC1 PHE 32 HD2 -0.25 0.10 -0.47 -0.04 7.28 6.62 2x7lC1 PHE 32 HE2 -0.41 0.09 -0.14 -0.04 7.38 6.87 2x7lC1 PHE 32 HZ -0.93 0.00 -0.07 -0.04 7.32 6.28 2x7lC1 TRP 33 H 0.14 0.23 0.26 -0.55 7.97 8.05 2x7lC1 TRP 33 HA -0.25 0.31 0.81 -0.75 4.62 4.73 2x7lC1 TRP 33 HB2 -0.07 -0.09 0.23 -0.04 3.23 3.26 2x7lC1 TRP 33 HB3 -0.05 0.05 -0.07 -0.04 3.23 3.12 2x7lC1 TRP 33 HD1 0.04 -0.10 0.07 -0.04 7.22 7.19 2x7lC1 TRP 33 HE1 0.14 0.08 -0.03 -0.04 10.20 10.35 2x7lC1 TRP 33 HE3 0.06 -0.03 -0.23 -0.04 7.59 7.35 2x7lC1 TRP 33 HZ2 -0.07 0.04 -0.07 -0.04 7.44 7.30 2x7lC1 TRP 33 HZ3 0.38 0.09 -0.34 -0.04 7.13 7.22 2x7lC1 TRP 33 HH2 -0.23 0.05 -0.13 -0.04 7.19 6.84 2x7lC1 LEU 34 H 0.07 0.55 0.36 -0.55 8.37 8.81 2x7lC1 LEU 34 HA -0.12 0.26 1.06 -0.75 4.35 4.79 2x7lC1 LEU 34 HB2 -0.17 -0.01 -0.08 -0.04 1.64 1.34 2x7lC1 LEU 34 HB3 -0.15 -0.01 0.10 -0.04 1.64 1.55 2x7lC1 LEU 34 HG -0.29 0.06 -0.13 -0.04 1.64 1.24 2x7lC1 LEU 34 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.70 2x7lC1 LEU 34 HD23 -0.40 -0.01 -0.21 -0.04 0.89 0.23 2x7lC1 ASN 35 H -0.43 0.70 0.27 -0.55 8.53 8.53 2x7lC1 ASN 35 HA -0.15 0.17 1.10 -0.75 4.76 5.13 2x7lC1 ASN 35 HB2 -0.83 -0.02 -0.00 -0.04 2.88 1.99 2x7lC1 ASN 35 HB3 -0.07 0.12 0.06 -0.04 2.79 2.86 2x7lC1 ASN 35 HD21 -0.24 -0.12 -0.23 -0.04 7.03 6.41 2x7lC1 ASN 35 HD22 -0.61 0.38 -0.01 -0.04 7.74 7.46 2x7lC1 TRP 36 H -0.16 0.58 0.31 -0.55 7.97 8.16 2x7lC1 TRP 36 HA 0.01 0.44 1.00 -0.75 4.62 5.32 2x7lC1 TRP 36 HB2 -0.16 -0.09 0.08 -0.04 3.23 3.01 2x7lC1 TRP 36 HB3 0.07 0.00 -0.04 -0.04 3.23 3.22 2x7lC1 TRP 36 HD1 -0.08 -0.03 -0.23 -0.04 7.22 6.85 2x7lC1 TRP 36 HE1 -0.01 0.06 -0.39 -0.04 10.20 9.82 2x7lC1 TRP 36 HE3 0.23 -0.02 -0.19 -0.04 7.59 7.56 2x7lC1 TRP 36 HZ2 0.01 0.11 -0.45 -0.04 7.44 7.08 2x7lC1 TRP 36 HZ3 0.12 0.02 -0.41 -0.04 7.13 6.82 2x7lC1 TRP 36 HH2 0.04 0.06 -0.43 -0.04 7.19 6.82 2x7lC1 VAL 37 H 0.36 0.60 0.30 -0.55 8.24 8.95 2x7lC1 VAL 37 HA 0.28 0.14 1.03 -0.75 4.13 4.83 2x7lC1 VAL 37 HB 0.46 -0.01 0.03 -0.04 2.12 2.56 2x7lC1 VAL 37 HG13 0.36 0.02 -0.21 -0.04 0.97 1.10 2x7lC1 VAL 37 HG23 0.43 -0.03 -0.22 -0.04 0.95 1.08 2x7lC1 ARG 38 H 0.20 0.42 0.25 -0.55 8.46 8.78 2x7lC1 ARG 38 HA 0.05 0.32 1.00 -0.75 4.34 4.96 2x7lC1 ARG 38 HB2 -0.85 -0.01 -0.12 -0.04 1.90 0.89 2x7lC1 ARG 38 HB3 -0.62 -0.07 -0.09 -0.04 1.80 0.99 2x7lC1 ARG 38 HG2 0.08 -0.02 -0.04 -0.04 1.67 1.66 2x7lC1 ARG 38 HG3 -0.10 0.01 -0.28 -0.04 1.67 1.25 2x7lC1 ARG 38 HD2 -0.25 0.09 -0.17 -0.04 3.22 2.85 2x7lC1 ARG 38 HD3 0.05 -0.04 -0.11 -0.04 3.22 3.08 2x7lC1 GLN 39 H -0.01 0.16 -0.01 -0.55 8.47 8.08 2x7lC1 GLN 39 HA 0.03 0.24 0.55 -0.75 4.36 4.42 2x7lC1 GLN 39 HB2 0.10 -0.02 -0.19 -0.04 2.15 2.00 2x7lC1 GLN 39 HB3 0.26 -0.01 0.10 -0.04 2.02 2.33 2x7lC1 GLN 39 HG2 0.07 0.01 -0.14 -0.04 2.40 2.31 2x7lC1 GLN 39 HG3 0.03 0.16 -0.33 -0.04 2.39 2.21 2x7lC1 GLN 39 HE21 -0.04 -0.03 -0.05 -0.04 6.97 6.82 2x7lC1 GLN 39 HE22 0.25 -0.00 -0.03 -0.04 7.69 7.86 2x7lC1 ALA 40 H -0.01 0.14 0.03 -0.55 8.40 8.02 2x7lC1 ALA 40 HA 0.04 0.05 0.50 -0.75 4.34 4.17 2x7lC1 ALA 40 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2x7lC1 PRO 41 HA 0.07 -0.01 0.51 -0.51 4.44 4.49 2x7lC1 PRO 41 HB2 0.08 0.04 0.03 -0.04 2.28 2.39 2x7lC1 PRO 41 HB3 0.10 -0.00 0.09 -0.04 2.02 2.17 2x7lC1 PRO 41 HG2 0.06 0.03 0.10 -0.04 2.03 2.18 2x7lC1 PRO 41 HG3 0.10 0.02 0.06 -0.04 2.03 2.17 2x7lC1 PRO 41 HD2 0.06 0.18 0.17 -0.04 3.68 4.05 2x7lC1 PRO 41 HD3 0.08 0.09 0.04 -0.04 3.65 3.82 2x7lC1 GLY 42 H 0.05 0.12 0.23 -0.55 8.43 8.28 2x7lC1 GLY 42 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 2x7lC1 GLY 42 HA3 0.03 0.01 0.38 -0.51 4.01 3.91 2x7lC1 LYS 43 H 0.02 0.36 -0.15 -0.55 8.42 8.10 2x7lC1 LYS 43 HA 0.00 0.13 0.74 -0.75 4.32 4.44 2x7lC1 LYS 43 HB2 0.00 -0.01 -0.11 -0.04 1.87 1.71 2x7lC1 LYS 43 HB3 -0.01 -0.14 0.10 -0.04 1.79 1.70 2x7lC1 LYS 43 HG2 0.01 0.23 -0.64 -0.04 1.46 1.02 2x7lC1 LYS 43 HG3 -0.00 -0.07 -0.19 -0.04 1.46 1.16 2x7lC1 LYS 43 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.55 2x7lC1 LYS 43 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 2x7lC1 LYS 43 HE2 0.00 0.12 -0.05 -0.04 2.99 3.03 2x7lC1 LYS 43 HE3 0.01 0.05 -0.07 -0.04 2.99 2.93 2x7lC1 GLY 44 H -0.01 0.07 0.09 -0.55 8.43 8.04 2x7lC1 GLY 44 HA2 -0.01 0.11 0.59 -0.51 4.01 4.19 2x7lC1 GLY 44 HA3 -0.00 0.03 0.32 -0.51 4.01 3.85 2x7lC1 LEU 45 H 0.01 0.07 0.16 -0.55 8.37 8.06 2x7lC1 LEU 45 HA 0.06 0.28 0.61 -0.75 4.35 4.55 2x7lC1 LEU 45 HB2 0.07 -0.06 0.07 -0.04 1.64 1.69 2x7lC1 LEU 45 HB3 0.15 -0.00 -0.02 -0.04 1.64 1.72 2x7lC1 LEU 45 HG -0.05 -0.04 0.06 -0.04 1.64 1.57 2x7lC1 LEU 45 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.80 2x7lC1 LEU 45 HD23 -0.17 0.02 -0.08 -0.04 0.89 0.62 2x7lC1 GLU 46 H 0.16 0.67 0.27 -0.55 8.60 9.15 2x7lC1 GLU 46 HA 0.21 0.09 0.73 -0.75 4.29 4.57 2x7lC1 GLU 46 HB2 0.09 -0.06 0.05 -0.04 2.09 2.13 2x7lC1 GLU 46 HB3 0.15 0.01 -0.04 -0.04 1.99 2.07 2x7lC1 GLU 46 HG2 -0.10 -0.01 -0.08 -0.04 2.34 2.10 2x7lC1 GLU 46 HG3 -0.02 0.08 -0.52 -0.04 2.34 1.84 2x7lC1 TRP 47 H 0.50 0.14 0.09 -0.55 7.97 8.16 2x7lC1 TRP 47 HA 0.24 0.10 0.73 -0.75 4.62 4.94 2x7lC1 TRP 47 HB2 0.19 0.02 0.06 -0.04 3.23 3.45 2x7lC1 TRP 47 HB3 0.16 -0.02 0.10 -0.04 3.23 3.43 2x7lC1 TRP 47 HD1 0.29 -0.01 -0.07 -0.04 7.22 7.39 2x7lC1 TRP 47 HE1 -0.04 -0.05 -0.19 -0.04 10.20 9.88 2x7lC1 TRP 47 HE3 0.06 -0.05 -0.27 -0.04 7.59 7.29 2x7lC1 TRP 47 HZ2 -0.08 -0.03 -0.27 -0.04 7.44 7.01 2x7lC1 TRP 47 HZ3 0.01 0.05 -0.60 -0.04 7.13 6.54 2x7lC1 TRP 47 HH2 0.07 0.02 -0.41 -0.04 7.19 6.83 2x7lC1 VAL 48 H -0.19 0.76 0.48 -0.55 8.24 8.74 2x7lC1 VAL 48 HA -0.49 0.05 0.71 -0.75 4.13 3.65 2x7lC1 VAL 48 HB -0.11 0.00 0.06 -0.04 2.12 2.03 2x7lC1 VAL 48 HG13 -0.74 -0.01 -0.09 -0.04 0.97 0.09 2x7lC1 VAL 48 HG23 0.27 0.02 -0.14 -0.04 0.95 1.07 2x7lC1 GLY 49 H -1.11 0.38 0.36 -0.55 8.43 7.51 2x7lC1 GLY 49 HA2 -2.07 0.07 0.35 -0.51 4.01 1.85 2x7lC1 GLY 49 HA3 -0.72 0.09 0.55 -0.51 4.01 3.43 2x7lC1 ALA 50 H -0.16 0.76 0.44 -0.55 8.40 8.89 2x7lC1 ALA 50 HA 0.07 0.25 0.72 -0.75 4.34 4.63 2x7lC1 ALA 50 HB3 0.46 -0.02 -0.12 -0.04 1.41 1.68 2x7lC1 ILE 51 H 0.30 0.29 0.25 -0.55 8.25 8.54 2x7lC1 ILE 51 HA 0.29 0.40 0.81 -0.75 4.18 4.92 2x7lC1 ILE 51 HB 0.07 -0.01 -0.25 -0.04 1.89 1.66 2x7lC1 ILE 51 HG12 -0.03 0.13 -0.30 -0.04 1.49 1.25 2x7lC1 ILE 51 HG13 0.04 0.09 -0.38 -0.04 1.21 0.92 2x7lC1 ILE 51 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 2x7lC1 ILE 51 HD13 0.00 -0.01 -0.23 -0.04 0.88 0.60 2x7lC1 TYR 52 H -0.06 0.44 0.18 -0.55 8.29 8.30 2x7lC1 TYR 52 HA -0.79 0.19 0.83 -0.75 4.56 4.03 2x7lC1 TYR 52 HB2 -1.17 0.05 0.07 -0.04 3.06 1.97 2x7lC1 TYR 52 HB3 -0.41 -0.09 0.10 -0.04 2.98 2.53 2x7lC1 TYR 52 HD2 -1.24 -0.07 -0.18 -0.04 7.15 5.62 2x7lC1 TYR 52 HE2 -0.27 -0.02 -0.11 -0.04 6.85 6.41 2x7lC1 ARG 53 H -0.80 0.67 0.35 -0.55 8.46 8.14 2x7lC1 ARG 53 HA -0.27 0.10 0.37 -0.75 4.34 3.78 2x7lC1 ARG 53 HB2 -0.84 -0.54 0.38 -0.04 1.90 0.86 2x7lC1 ARG 53 HB3 -0.44 0.19 0.12 -0.04 1.80 1.63 2x7lC1 ARG 53 HG2 -0.40 0.01 0.07 -0.04 1.67 1.31 2x7lC1 ARG 53 HG3 -0.73 0.04 0.06 -0.04 1.67 1.00 2x7lC1 ARG 53 HD2 -0.75 -0.07 0.00 -0.04 3.22 2.37 2x7lC1 ARG 53 HD3 -2.12 -0.05 -0.01 -0.04 3.22 1.00 2x7lC1 GLY 54 H -0.02 -0.07 0.03 -0.55 8.43 7.83 2x7lC1 GLY 54 HA2 -0.05 0.11 0.30 -0.51 4.01 3.86 2x7lC1 GLY 54 HA3 -0.00 -0.05 0.27 -0.51 4.01 3.71 2x7lC1 SER 55 H 0.01 0.06 -0.59 -0.55 8.46 7.39 2x7lC1 SER 55 HA -0.04 0.20 0.75 -0.75 4.49 4.65 2x7lC1 SER 55 HB2 -0.04 -0.13 0.16 -0.04 3.95 3.89 2x7lC1 SER 55 HB3 -0.08 0.01 -0.03 -0.04 3.93 3.79 2x7lC1 GLY 56 H -0.03 0.10 0.05 -0.55 8.43 8.01 2x7lC1 GLY 56 HA2 -0.03 0.20 0.64 -0.51 4.01 4.32 2x7lC1 GLY 56 HA3 -0.03 0.04 0.39 -0.51 4.01 3.90 2x7lC1 SER 57 H -0.01 0.19 -0.06 -0.55 8.46 8.03 2x7lC1 SER 57 HA -0.07 0.18 0.81 -0.75 4.49 4.66 2x7lC1 SER 57 HB2 0.06 -0.05 0.14 -0.04 3.95 4.05 2x7lC1 SER 57 HB3 0.28 -0.10 0.17 -0.04 3.93 4.25 2x7lC1 GLU 58 H -0.18 0.31 0.22 -0.55 8.60 8.40 2x7lC1 GLU 58 HA -0.06 0.17 0.77 -0.75 4.29 4.41 2x7lC1 GLU 58 HB2 -0.06 0.01 0.18 -0.04 2.09 2.18 2x7lC1 GLU 58 HB3 -0.12 -0.03 0.01 -0.04 1.99 1.82 2x7lC1 GLU 58 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 2x7lC1 GLU 58 HG3 -0.02 -0.09 -0.17 -0.04 2.34 2.01 2x7lC1 TRP 59 H -0.01 0.61 0.34 -0.55 7.97 8.36 2x7lC1 TRP 59 HA 0.09 0.11 0.82 -0.75 4.62 4.88 2x7lC1 TRP 59 HB2 0.29 -0.06 0.05 -0.04 3.23 3.46 2x7lC1 TRP 59 HB3 0.27 0.05 0.01 -0.04 3.23 3.52 2x7lC1 TRP 59 HD1 0.60 0.09 -0.34 -0.04 7.22 7.53 2x7lC1 TRP 59 HE1 0.30 -0.07 -0.14 -0.04 10.20 10.25 2x7lC1 TRP 59 HE3 0.14 0.02 0.05 -0.04 7.59 7.76 2x7lC1 TRP 59 HZ2 0.13 -0.03 -0.03 -0.04 7.44 7.46 2x7lC1 TRP 59 HZ3 0.09 -0.00 0.01 -0.04 7.13 7.18 2x7lC1 TRP 59 HH2 0.08 -0.01 -0.01 -0.04 7.19 7.22 2x7lC1 TYR 60 H 0.32 0.18 0.15 -0.55 8.29 8.38 2x7lC1 TYR 60 HA -0.27 0.20 0.97 -0.75 4.56 4.71 2x7lC1 TYR 60 HB2 -0.04 0.00 0.01 -0.04 3.06 3.00 2x7lC1 TYR 60 HB3 -0.21 -0.01 0.09 -0.04 2.98 2.81 2x7lC1 TYR 60 HD2 -0.13 0.04 -0.12 -0.04 7.15 6.90 2x7lC1 TYR 60 HE2 -0.04 -0.02 -0.20 -0.04 6.85 6.55 2x7lC1 ALA 61 H -0.26 0.28 0.23 -0.55 8.40 8.10 2x7lC1 ALA 61 HA 0.31 0.19 0.84 -0.75 4.34 4.92 2x7lC1 ALA 61 HB3 -0.05 -0.00 0.08 -0.04 1.41 1.40 2x7lC1 SER 62 H 0.14 0.17 0.14 -0.55 8.46 8.36 2x7lC1 SER 62 HA 0.09 0.08 0.35 -0.75 4.49 4.27 2x7lC1 SER 62 HB2 0.20 0.07 -0.02 -0.04 3.95 4.16 2x7lC1 SER 62 HB3 0.14 0.04 0.12 -0.04 3.93 4.19 2x7lC1 TRP 63 H 0.13 0.00 -0.18 -0.55 7.97 7.38 2x7lC1 TRP 63 HA 0.07 0.14 0.52 -0.75 4.62 4.60 2x7lC1 TRP 63 HB2 0.07 0.06 -0.01 -0.04 3.23 3.31 2x7lC1 TRP 63 HB3 0.07 -0.00 0.06 -0.04 3.23 3.31 2x7lC1 TRP 63 HD1 0.10 -0.05 0.04 -0.04 7.22 7.27 2x7lC1 TRP 63 HE1 0.14 0.05 0.05 -0.04 10.20 10.40 2x7lC1 TRP 63 HE3 0.06 0.04 -0.21 -0.04 7.59 7.44 2x7lC1 TRP 63 HZ2 0.03 0.11 -0.28 -0.04 7.44 7.26 2x7lC1 TRP 63 HZ3 -0.11 0.03 -0.09 -0.04 7.13 6.92 2x7lC1 TRP 63 HH2 -0.14 -0.03 -0.11 -0.04 7.19 6.86 2x7lC1 ALA 64 H -1.21 -0.02 -0.07 -0.55 8.40 6.55 2x7lC1 ALA 64 HA -0.11 0.04 0.27 -0.75 4.34 3.79 2x7lC1 ALA 64 HB3 -1.13 -0.05 0.11 -0.04 1.41 0.30 2x7lC1 LYS 65 H -0.14 0.41 -0.18 -0.55 8.42 7.96 2x7lC1 LYS 65 HA -0.32 -0.07 0.41 -0.75 4.32 3.59 2x7lC1 LYS 65 HB2 -0.07 -0.01 0.01 -0.04 1.87 1.77 2x7lC1 LYS 65 HB3 -0.01 -0.07 0.01 -0.04 1.79 1.68 2x7lC1 LYS 65 HG2 -0.00 0.16 -0.06 -0.04 1.46 1.52 2x7lC1 LYS 65 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2x7lC1 LYS 65 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 2x7lC1 LYS 65 HD3 0.07 -0.07 -0.13 -0.04 1.68 1.51 2x7lC1 LYS 65 HE2 0.07 0.03 0.09 -0.04 2.99 3.14 2x7lC1 LYS 65 HE3 0.05 0.02 0.04 -0.04 2.99 3.05 2x7lC1 GLY 66 H -0.30 0.17 0.18 -0.55 8.43 7.94 2x7lC1 GLY 66 HA2 -0.12 -0.00 0.41 -0.51 4.01 3.79 2x7lC1 GLY 66 HA3 -0.06 0.17 0.76 -0.51 4.01 4.37 2x7lC1 ARG 67 H 0.01 0.37 -0.10 -0.55 8.46 8.19 2x7lC1 ARG 67 HA -0.11 -0.00 0.41 -0.75 4.34 3.88 2x7lC1 ARG 67 HB2 -0.09 -0.06 0.10 -0.04 1.90 1.80 2x7lC1 ARG 67 HB3 -0.00 0.01 0.10 -0.04 1.80 1.87 2x7lC1 ARG 67 HG2 0.13 0.13 -0.01 -0.04 1.67 1.88 2x7lC1 ARG 67 HG3 0.43 -0.04 -0.06 -0.04 1.67 1.96 2x7lC1 ARG 67 HD2 0.13 -0.03 0.01 -0.04 3.22 3.29 2x7lC1 ARG 67 HD3 0.15 0.08 0.02 -0.04 3.22 3.43 2x7lC1 PHE 68 H -0.07 0.15 -0.46 -0.55 8.34 7.40 2x7lC1 PHE 68 HA -0.12 0.36 0.97 -0.75 4.62 5.07 2x7lC1 PHE 68 HB2 -0.20 0.04 -0.08 -0.04 3.15 2.88 2x7lC1 PHE 68 HB3 -0.02 -0.09 -0.10 -0.04 3.06 2.82 2x7lC1 PHE 68 HD2 -0.09 0.03 -0.18 -0.04 7.28 7.00 2x7lC1 PHE 68 HE2 0.13 -0.01 -0.13 -0.04 7.38 7.32 2x7lC1 PHE 68 HZ 0.32 0.01 -0.09 -0.04 7.32 7.53 2x7lC1 THR 69 H 0.02 0.36 0.18 -0.55 8.28 8.29 2x7lC1 THR 69 HA 0.12 0.08 0.71 -0.75 4.39 4.55 2x7lC1 THR 69 HB -0.06 -0.07 0.09 -0.04 4.32 4.25 2x7lC1 THR 69 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 2x7lC1 ILE 70 H 0.37 0.15 0.08 -0.55 8.25 8.30 2x7lC1 ILE 70 HA 0.04 0.30 0.83 -0.75 4.18 4.60 2x7lC1 ILE 70 HB -0.01 -0.03 0.03 -0.04 1.89 1.84 2x7lC1 ILE 70 HG12 0.11 0.05 -0.11 -0.04 1.49 1.49 2x7lC1 ILE 70 HG13 0.17 -0.11 -0.15 -0.04 1.21 1.08 2x7lC1 ILE 70 HG23 0.19 0.03 -0.17 -0.04 0.93 0.94 2x7lC1 ILE 70 HD13 -0.28 -0.01 -0.12 -0.04 0.88 0.43 2x7lC1 SER 71 H 0.06 0.42 0.14 -0.55 8.46 8.53 2x7lC1 SER 71 HA 0.02 0.14 0.86 -0.75 4.49 4.76 2x7lC1 SER 71 HB2 0.01 -0.02 0.03 -0.04 3.95 3.92 2x7lC1 SER 71 HB3 0.00 0.06 -0.01 -0.04 3.93 3.94 2x7lC1 ASP 72 H -0.00 0.17 0.08 -0.55 8.40 8.10 2x7lC1 ASP 72 HA -0.01 0.00 0.68 -0.75 4.63 4.55 2x7lC1 ASP 72 HB2 -0.05 -0.09 -0.01 -0.04 2.71 2.51 2x7lC1 ASP 72 HB3 -0.05 0.12 0.08 -0.04 2.70 2.81 2x7lC1 THR 73 H -0.03 0.16 0.00 -0.55 8.28 7.86 2x7lC1 THR 73 HA -0.02 0.17 0.53 -0.75 4.39 4.31 2x7lC1 THR 73 HB -0.01 -0.04 0.04 -0.04 4.32 4.28 2x7lC1 THR 73 HG23 0.00 0.07 -0.39 -0.04 1.22 0.87 2x7lC1 SER 74 H -0.01 0.14 0.06 -0.55 8.46 8.10 2x7lC1 SER 74 HA -0.02 0.08 0.39 -0.75 4.49 4.18 2x7lC1 SER 74 HB2 -0.00 0.05 0.05 -0.04 3.95 4.01 2x7lC1 SER 74 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 2x7lC1 THR 75 H 0.00 0.09 -0.12 -0.55 8.28 7.71 2x7lC1 THR 75 HA 0.02 0.10 0.59 -0.75 4.39 4.34 2x7lC1 THR 75 HB 0.03 0.00 0.04 -0.04 4.32 4.35 2x7lC1 THR 75 HG23 0.03 0.06 0.07 -0.04 1.22 1.35 2x7lC1 THR 76 H 0.03 0.19 0.05 -0.55 8.28 8.01 2x7lC1 THR 76 HA 0.00 0.13 0.03 -0.75 4.39 3.80 2x7lC1 THR 76 HB 0.02 0.01 0.39 -0.04 4.32 4.70 2x7lC1 THR 76 HG23 -0.00 0.07 0.20 -0.04 1.22 1.45 2x7lC1 VAL 77 H 0.02 0.10 0.21 -0.55 8.24 8.02 2x7lC1 VAL 77 HA 0.07 0.19 0.56 -0.75 4.13 4.20 2x7lC1 VAL 77 HB 0.10 -0.04 -0.01 -0.04 2.12 2.13 2x7lC1 VAL 77 HG13 0.16 0.03 -0.12 -0.04 0.97 1.01 2x7lC1 VAL 77 HG23 -0.08 -0.01 0.10 -0.04 0.95 0.91 2x7lC1 THR 78 H 0.14 0.43 0.34 -0.55 8.28 8.63 2x7lC1 THR 78 HA 0.16 0.22 1.00 -0.75 4.39 5.01 2x7lC1 THR 78 HB -0.01 0.14 0.11 -0.04 4.32 4.52 2x7lC1 THR 78 HG23 0.04 0.04 -0.03 -0.04 1.22 1.23 2x7lC1 LEU 79 H -0.27 0.63 0.21 -0.55 8.37 8.40 2x7lC1 LEU 79 HA -0.29 0.17 0.75 -0.75 4.35 4.23 2x7lC1 LEU 79 HB2 -2.10 0.01 -0.24 -0.04 1.64 -0.73 2x7lC1 LEU 79 HB3 -1.39 -0.05 -0.01 -0.04 1.64 0.15 2x7lC1 LEU 79 HG -0.28 0.05 -0.35 -0.04 1.64 1.02 2x7lC1 LEU 79 HD13 -0.07 -0.01 -0.17 -0.04 0.93 0.63 2x7lC1 LEU 79 HD23 -0.47 -0.01 -0.16 -0.04 0.89 0.21 2x7lC1 LYS 80 H -0.13 0.65 0.27 -0.55 8.42 8.66 2x7lC1 LYS 80 HA -0.20 0.22 1.08 -0.75 4.32 4.66 2x7lC1 LYS 80 HB2 -0.11 -0.01 0.05 -0.04 1.87 1.76 2x7lC1 LYS 80 HB3 -0.12 -0.07 0.09 -0.04 1.79 1.64 2x7lC1 LYS 80 HG2 -0.15 0.07 -0.22 -0.04 1.46 1.12 2x7lC1 LYS 80 HG3 -0.12 0.02 -0.06 -0.04 1.46 1.26 2x7lC1 LYS 80 HD2 -0.08 -0.03 -0.07 -0.04 1.69 1.47 2x7lC1 LYS 80 HD3 -0.10 -0.02 -0.11 -0.04 1.68 1.40 2x7lC1 LYS 80 HE2 -0.07 -0.02 -0.07 -0.04 2.99 2.79 2x7lC1 LYS 80 HE3 -0.08 0.06 -0.13 -0.04 2.99 2.80 2x7lC1 LEU 81 H -0.26 0.72 0.21 -0.55 8.37 8.49 2x7lC1 LEU 81 HA -0.82 0.20 0.79 -0.75 4.35 3.77 2x7lC1 LEU 81 HB2 -0.27 -0.04 0.22 -0.04 1.64 1.51 2x7lC1 LEU 81 HB3 -0.36 -0.02 0.03 -0.04 1.64 1.25 2x7lC1 LEU 81 HG -0.50 -0.01 -0.21 -0.04 1.64 0.87 2x7lC1 LEU 81 HD13 -0.36 0.01 -0.14 -0.04 0.93 0.39 2x7lC1 LEU 81 HD23 -0.23 -0.00 -0.07 -0.04 0.89 0.55 2x7lC1 THR 82 H -0.35 0.38 -0.09 -0.55 8.28 7.68 2x7lC1 THR 82 HA -0.15 0.00 0.36 -0.75 4.39 3.86 2x7lC1 THR 82 HB -0.11 -0.02 0.01 -0.04 4.32 4.15 2x7lC1 THR 82 HG23 -0.17 0.04 -0.21 -0.04 1.22 0.84 2x7lC1 SER 83 H -0.17 0.14 -0.13 -0.55 8.46 7.76 2x7lC1 SER 83 HA -0.07 0.34 0.87 -0.75 4.49 4.88 2x7lC1 SER 83 HB2 -0.05 0.02 -0.07 -0.04 3.95 3.81 2x7lC1 SER 83 HB3 -0.04 -0.07 0.13 -0.04 3.93 3.90 2x7lC1 PRO 84 HA -0.03 0.05 0.54 -0.51 4.44 4.50 2x7lC1 PRO 84 HB2 -0.01 0.02 -0.11 -0.04 2.28 2.14 2x7lC1 PRO 84 HB3 -0.08 0.01 -0.01 -0.04 2.02 1.91 2x7lC1 PRO 84 HG2 -0.04 0.03 -0.19 -0.04 2.03 1.80 2x7lC1 PRO 84 HG3 -0.08 0.13 -0.13 -0.04 2.03 1.91 2x7lC1 PRO 84 HD2 -0.06 0.02 -0.39 -0.04 3.68 3.21 2x7lC1 PRO 84 HD3 -0.12 0.43 -0.40 -0.04 3.65 3.52 2x7lC1 THR 85 H 0.06 0.23 0.20 -0.55 8.28 8.23 2x7lC1 THR 85 HA 0.03 0.13 0.63 -0.75 4.39 4.43 2x7lC1 THR 85 HB 0.05 -0.07 0.13 -0.04 4.32 4.38 2x7lC1 THR 85 HG23 0.03 0.06 -0.11 -0.04 1.22 1.16 2x7lC1 THR 86 H 0.05 0.19 0.13 -0.55 8.28 8.10 2x7lC1 THR 86 HA 0.07 0.22 0.46 -0.75 4.39 4.38 2x7lC1 THR 86 HB 0.06 0.06 0.11 -0.04 4.32 4.51 2x7lC1 THR 86 HG23 0.05 0.07 0.11 -0.04 1.22 1.41 2x7lC1 GLU 87 H 0.06 0.04 -0.29 -0.55 8.60 7.86 2x7lC1 GLU 87 HA 0.05 0.11 0.37 -0.75 4.29 4.06 2x7lC1 GLU 87 HB2 0.07 -0.00 -0.05 -0.04 2.09 2.07 2x7lC1 GLU 87 HB3 0.02 0.04 0.09 -0.04 1.99 2.10 2x7lC1 GLU 87 HG2 0.02 0.03 0.02 -0.04 2.34 2.38 2x7lC1 GLU 87 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 2x7lC1 ASP 88 H 0.11 0.51 -0.45 -0.55 8.40 8.02 2x7lC1 ASP 88 HA 0.24 0.12 0.62 -0.75 4.63 4.85 2x7lC1 ASP 88 HB2 0.14 0.10 0.06 -0.04 2.71 2.97 2x7lC1 ASP 88 HB3 0.30 -0.03 0.05 -0.04 2.70 2.99 2x7lC1 THR 89 H 0.12 0.39 -0.08 -0.55 8.28 8.16 2x7lC1 THR 89 HA 0.15 0.07 0.39 -0.75 4.39 4.25 2x7lC1 THR 89 HB 0.10 0.00 0.22 -0.04 4.32 4.60 2x7lC1 THR 89 HG23 0.10 -0.02 0.14 -0.04 1.22 1.40 2x7lC1 ALA 90 H 0.22 0.47 0.40 -0.55 8.40 8.94 2x7lC1 ALA 90 HA 0.07 0.03 0.31 -0.75 4.34 3.99 2x7lC1 ALA 90 HB3 -0.10 -0.01 -0.26 -0.04 1.41 0.99 2x7lC1 THR 91 H 0.07 0.54 0.07 -0.55 8.28 8.41 2x7lC1 THR 91 HA 0.16 0.22 1.11 -0.75 4.39 5.12 2x7lC1 THR 91 HB -0.00 -0.06 -0.18 -0.04 4.32 4.03 2x7lC1 THR 91 HG23 0.07 0.05 -0.06 -0.04 1.22 1.25 2x7lC1 TYR 92 H 0.41 0.53 0.31 -0.55 8.29 8.99 2x7lC1 TYR 92 HA 0.38 0.17 0.70 -0.75 4.56 5.06 2x7lC1 TYR 92 HB2 0.20 0.03 0.08 -0.04 3.06 3.33 2x7lC1 TYR 92 HB3 0.45 -0.04 -0.06 -0.04 2.98 3.29 2x7lC1 TYR 92 HD2 0.17 0.01 -0.09 -0.04 7.15 7.20 2x7lC1 TYR 92 HE2 0.22 0.07 -0.06 -0.04 6.85 7.04 2x7lC1 PHE 93 H 0.67 0.41 0.29 -0.55 8.34 9.15 2x7lC1 PHE 93 HA 0.24 0.07 0.87 -0.75 4.62 5.05 2x7lC1 PHE 93 HB2 0.40 0.03 0.11 -0.04 3.15 3.65 2x7lC1 PHE 93 HB3 0.44 0.00 -0.12 -0.04 3.06 3.35 2x7lC1 PHE 93 HD2 0.28 0.20 -0.06 -0.04 7.28 7.66 2x7lC1 PHE 93 HE2 0.05 0.06 -0.11 -0.04 7.38 7.33 2x7lC1 PHE 93 HZ 0.01 -0.00 -0.07 -0.04 7.32 7.22 2x7lC1 CYS 94 H 0.00 0.14 0.14 -0.55 8.50 8.23 2x7lC1 CYS 94 HA -0.84 0.47 1.15 -0.75 4.58 4.61 2x7lC1 CYS 94 HB2 -0.83 0.01 -0.04 -0.04 2.97 2.07 2x7lC1 CYS 94 HB3 -1.78 0.02 -0.17 -0.04 2.97 0.99 2x7lC1 ALA 95 H -0.59 0.60 0.26 -0.55 8.40 8.13 2x7lC1 ALA 95 HA -0.42 0.22 0.84 -0.75 4.34 4.23 2x7lC1 ALA 95 HB3 -1.30 0.00 -0.04 -0.04 1.41 0.04 2x7lC1 ALA 96 H -0.28 0.59 0.24 -0.55 8.40 8.40 2x7lC1 ALA 96 HA -0.21 0.28 0.83 -0.75 4.34 4.49 2x7lC1 ALA 96 HB3 -0.48 -0.01 0.01 -0.04 1.41 0.90 2x7lC1 ASP 97 H -0.11 0.48 0.23 -0.55 8.40 8.46 2x7lC1 ASP 97 HA -0.13 0.23 0.92 -0.75 4.63 4.90 2x7lC1 ASP 97 HB2 0.06 0.12 -0.15 -0.04 2.71 2.69 2x7lC1 ASP 97 HB3 0.17 -0.02 0.29 -0.04 2.70 3.11 2x7lC1 THR 98 H -0.18 0.24 0.09 -0.55 8.28 7.88 2x7lC1 THR 98 HA -0.23 0.12 0.44 -0.75 4.39 3.97 2x7lC1 THR 98 HB -0.05 0.05 0.17 -0.04 4.32 4.44 2x7lC1 THR 98 HG23 -0.04 0.01 -0.03 -0.04 1.22 1.11 2x7lC1 THR 99 H -0.17 -0.18 -0.50 -0.55 8.28 6.89 2x7lC1 THR 99 HA -0.03 0.28 0.88 -0.75 4.39 4.77 2x7lC1 THR 99 HB -0.10 0.06 -0.03 -0.04 4.32 4.21 2x7lC1 THR 99 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 2x7lC1 ASP 100 H -0.01 -0.05 0.05 -0.55 8.40 7.83 2x7lC1 ASP 100 HA 0.32 -0.05 0.36 -0.75 4.63 4.50 2x7lC1 ASP 100 HB2 0.15 0.24 0.15 -0.04 2.71 3.22 2x7lC1 ASP 100 HB3 0.33 -0.01 0.21 -0.04 2.70 3.20 2x7lC1 ASN 101 H -0.12 -0.04 -0.13 -0.55 8.53 7.70 2x7lC1 ASN 101 HA 0.05 0.27 0.77 -0.75 4.76 5.09 2x7lC1 ASN 101 HB2 0.21 -0.06 -0.01 -0.04 2.88 2.98 2x7lC1 ASN 101 HB3 0.19 0.05 0.12 -0.04 2.79 3.11 2x7lC1 ASN 101 HD21 0.09 0.07 -0.07 -0.04 7.03 7.07 2x7lC1 ASN 101 HD22 0.17 -0.08 -0.09 -0.04 7.74 7.70 2x7lC1 GLY 102 H -0.05 0.04 -0.21 -0.55 8.43 7.67 2x7lC1 GLY 102 HA2 -0.17 -0.00 0.20 -0.51 4.01 3.53 2x7lC1 GLY 102 HA3 -0.12 0.13 0.31 -0.51 4.01 3.82 2x7lC1 TYR 103 H -0.08 -0.07 -0.17 -0.55 8.29 7.42 2x7lC1 TYR 103 HA -0.24 0.18 0.82 -0.75 4.56 4.56 2x7lC1 TYR 103 HB2 -0.08 0.06 -0.08 -0.04 3.06 2.92 2x7lC1 TYR 103 HB3 -0.10 0.16 -0.28 -0.04 2.98 2.72 2x7lC1 TYR 103 HD2 -0.00 0.19 -0.28 -0.04 7.15 7.01 2x7lC1 TYR 103 HE2 0.01 0.05 -0.06 -0.04 6.85 6.80 2x7lC1 PHE 104 H -0.14 0.23 0.01 -0.55 8.34 7.89 2x7lC1 PHE 104 HA -0.22 0.22 0.43 -0.75 4.62 4.30 2x7lC1 PHE 104 HB2 -0.40 0.04 0.08 -0.04 3.15 2.83 2x7lC1 PHE 104 HB3 -0.89 0.05 -0.11 -0.04 3.06 2.06 2x7lC1 PHE 104 HD2 -0.47 -0.08 -0.32 -0.04 7.28 6.37 2x7lC1 PHE 104 HE2 0.00 -0.02 -0.20 -0.04 7.38 7.12 2x7lC1 PHE 104 HZ 0.12 -0.00 -0.12 -0.04 7.32 7.28 2x7lC1 THR 105 H 0.01 0.18 0.44 -0.55 8.28 8.36 2x7lC1 THR 105 HA 0.20 0.08 0.42 -0.75 4.39 4.34 2x7lC1 THR 105 HB 0.07 0.07 0.01 -0.04 4.32 4.43 2x7lC1 THR 105 HG23 0.01 0.03 0.05 -0.04 1.22 1.26 2x7lC1 ILE 106 H -0.03 0.22 0.06 -0.55 8.25 7.94 2x7lC1 ILE 106 HA 0.17 0.20 0.82 -0.75 4.18 4.61 2x7lC1 ILE 106 HB 0.14 -0.15 0.02 -0.04 1.89 1.85 2x7lC1 ILE 106 HG12 -0.01 0.08 -0.11 -0.04 1.49 1.40 2x7lC1 ILE 106 HG13 0.07 0.16 -0.06 -0.04 1.21 1.35 2x7lC1 ILE 106 HG23 0.14 0.01 -0.24 -0.04 0.93 0.80 2x7lC1 ILE 106 HD13 0.03 -0.05 -0.18 -0.04 0.88 0.63 2x7lC1 TRP 107 H 0.36 0.24 0.14 -0.55 7.97 8.17 2x7lC1 TRP 107 HA 0.06 0.12 0.99 -0.75 4.62 5.04 2x7lC1 TRP 107 HB2 0.08 -0.00 0.02 -0.04 3.23 3.29 2x7lC1 TRP 107 HB3 0.14 0.17 0.01 -0.04 3.23 3.50 2x7lC1 TRP 107 HD1 0.08 0.03 -0.21 -0.04 7.22 7.08 2x7lC1 TRP 107 HE1 0.10 0.08 -0.05 -0.04 10.20 10.28 2x7lC1 TRP 107 HE3 0.06 0.06 -0.06 -0.04 7.59 7.61 2x7lC1 TRP 107 HZ2 0.10 -0.03 -0.05 -0.04 7.44 7.42 2x7lC1 TRP 107 HZ3 -0.16 0.00 -0.12 -0.04 7.13 6.81 2x7lC1 TRP 107 HH2 0.12 -0.04 -0.09 -0.04 7.19 7.14 2x7lC1 GLY 108 H 0.39 0.34 0.30 -0.55 8.43 8.91 2x7lC1 GLY 108 HA2 0.17 0.36 0.77 -0.51 4.01 4.80 2x7lC1 GLY 108 HA3 0.15 -0.15 0.30 -0.51 4.01 3.80 2x7lC1 PRO 109 HA 0.18 0.10 0.49 -0.51 4.44 4.70 2x7lC1 PRO 109 HB2 0.04 0.05 0.08 -0.04 2.28 2.41 2x7lC1 PRO 109 HB3 0.07 0.01 0.17 -0.04 2.02 2.23 2x7lC1 PRO 109 HG2 0.04 0.11 0.20 -0.04 2.03 2.34 2x7lC1 PRO 109 HG3 0.05 0.04 0.19 -0.04 2.03 2.28 2x7lC1 PRO 109 HD2 0.09 -0.08 0.38 -0.04 3.68 4.02 2x7lC1 PRO 109 HD3 0.10 0.24 0.36 -0.04 3.65 4.31 2x7lC1 GLY 110 H -0.03 -0.09 -0.22 -0.55 8.43 7.55 2x7lC1 GLY 110 HA2 -0.57 0.18 0.32 -0.51 4.01 3.43 2x7lC1 GLY 110 HA3 -0.70 0.17 0.69 -0.51 4.01 3.66 2x7lC1 THR 111 H -0.11 0.40 0.16 -0.55 8.28 8.18 2x7lC1 THR 111 HA -0.00 0.08 0.43 -0.75 4.39 4.14 2x7lC1 THR 111 HB 0.05 0.20 -0.14 -0.04 4.32 4.39 2x7lC1 THR 111 HG23 0.12 0.01 -0.19 -0.04 1.22 1.12 2x7lC1 LEU 112 H 0.01 0.22 0.07 -0.55 8.37 8.12 2x7lC1 LEU 112 HA 0.10 0.16 0.95 -0.75 4.35 4.81 2x7lC1 LEU 112 HB2 0.02 -0.03 -0.07 -0.04 1.64 1.53 2x7lC1 LEU 112 HB3 0.00 0.03 0.03 -0.04 1.64 1.66 2x7lC1 LEU 112 HG 0.01 0.01 -0.54 -0.04 1.64 1.08 2x7lC1 LEU 112 HD13 0.06 0.04 -0.20 -0.04 0.93 0.79 2x7lC1 LEU 112 HD23 -0.03 0.01 -0.24 -0.04 0.89 0.59 2x7lC1 VAL 113 H 0.20 0.61 0.44 -0.55 8.24 8.94 2x7lC1 VAL 113 HA 0.02 0.07 0.68 -0.75 4.13 4.14 2x7lC1 VAL 113 HB 0.28 0.08 0.21 -0.04 2.12 2.64 2x7lC1 VAL 113 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 2x7lC1 VAL 113 HG23 -0.17 -0.00 -0.05 -0.04 0.95 0.68 2x7lC1 THR 114 H 0.01 0.49 0.05 -0.55 8.28 8.28 2x7lC1 THR 114 HA 0.06 0.09 0.90 -0.75 4.39 4.68 2x7lC1 THR 114 HB -0.07 -0.04 0.10 -0.04 4.32 4.27 2x7lC1 THR 114 HG23 -0.07 -0.01 -0.05 -0.04 1.22 1.05 2x7lC1 VAL 115 H 0.09 0.16 0.08 -0.55 8.24 8.02 2x7lC1 VAL 115 HA 0.06 0.45 1.08 -0.75 4.13 4.96 2x7lC1 VAL 115 HB 0.08 -0.07 -0.05 -0.04 2.12 2.04 2x7lC1 VAL 115 HG13 0.04 0.00 -0.52 -0.04 0.97 0.45 2x7lC1 VAL 115 HG23 0.05 0.01 -0.27 -0.04 0.95 0.70 2x7lC1 SER 116 H 0.10 0.77 0.23 -0.55 8.46 9.02 2x7lC1 SER 116 HA 0.10 0.01 0.65 -0.75 4.49 4.49 2x7lC1 SER 116 HB2 0.29 0.05 -0.21 -0.04 3.95 4.04 2x7lC1 SER 116 HB3 0.42 0.12 -0.08 -0.04 3.93 4.35 2x7lC1 SER 117 H 0.05 0.12 0.17 -0.55 8.46 8.25 2x7lC1 SER 117 HA 0.03 0.11 0.54 -0.75 4.49 4.42 2x7lC1 SER 117 HB2 0.00 0.03 0.10 -0.04 3.95 4.04 2x7lC1 SER 117 HB3 0.02 0.01 0.14 -0.04 3.93 4.06 2x7lC1 ALA 118 H 0.02 -0.07 -0.28 -0.55 8.40 7.53 2x7lC1 ALA 118 HA -0.08 0.06 0.50 -0.75 4.34 4.06 2x7lC1 ALA 118 HB3 -0.46 0.01 -0.02 -0.04 1.41 0.90 2x7lC1 SER 119 H -0.04 0.09 0.11 -0.55 8.46 8.08 2x7lC1 SER 119 HA 0.13 0.15 0.67 -0.75 4.49 4.69 2x7lC1 SER 119 HB2 0.04 -0.01 0.03 -0.04 3.95 3.97 2x7lC1 SER 119 HB3 0.06 0.03 0.08 -0.04 3.93 4.06 2x7lC1 THR 120 H 0.15 0.09 0.11 -0.55 8.28 8.08 2x7lC1 THR 120 HA 0.45 0.05 0.39 -0.75 4.39 4.53 2x7lC1 THR 120 HB 0.11 0.02 0.11 -0.04 4.32 4.51 2x7lC1 THR 120 HG23 0.06 -0.02 0.14 -0.04 1.22 1.36 2x7lC1 LYS 121 H 0.34 0.44 0.29 -0.55 8.42 8.94 2x7lC1 LYS 121 HA 0.13 0.05 0.75 -0.75 4.32 4.49 2x7lC1 LYS 121 HB2 0.11 0.01 -0.03 -0.04 1.87 1.92 2x7lC1 LYS 121 HB3 0.20 -0.06 -0.03 -0.04 1.79 1.85 2x7lC1 LYS 121 HG2 0.12 -0.14 -0.22 -0.04 1.46 1.17 2x7lC1 LYS 121 HG3 0.18 0.24 -0.34 -0.04 1.46 1.50 2x7lC1 LYS 121 HD2 0.10 -0.04 0.08 -0.04 1.69 1.79 2x7lC1 LYS 121 HD3 0.08 -0.09 0.01 -0.04 1.68 1.64 2x7lC1 LYS 121 HE2 0.07 -0.12 -0.02 -0.04 2.99 2.88 2x7lC1 LYS 121 HE3 0.08 -0.13 -0.08 -0.04 2.99 2.83 2x7lC1 GLY 122 H 0.12 0.08 0.16 -0.55 8.43 8.24 2x7lC1 GLY 122 HA2 0.33 0.08 0.60 -0.51 4.01 4.52 2x7lC1 GLY 122 HA3 0.12 -0.00 0.37 -0.51 4.01 3.98 2x7lC1 PRO 123 HA 0.13 0.51 0.54 -0.51 4.44 5.11 2x7lC1 PRO 123 HB2 -0.09 -0.00 -0.17 -0.04 2.28 1.98 2x7lC1 PRO 123 HB3 -0.16 0.04 -0.07 -0.04 2.02 1.79 2x7lC1 PRO 123 HG2 -0.06 -0.07 -0.07 -0.04 2.03 1.79 2x7lC1 PRO 123 HG3 -0.16 -0.02 -0.02 -0.04 2.03 1.79 2x7lC1 PRO 123 HD2 0.09 0.00 0.18 -0.04 3.68 3.91 2x7lC1 PRO 123 HD3 0.40 0.14 0.21 -0.04 3.65 4.36 2x7lC1 SER 124 H -0.01 0.75 0.15 -0.55 8.46 8.80 2x7lC1 SER 124 HA -0.19 0.05 0.75 -0.75 4.49 4.35 2x7lC1 SER 124 HB2 -0.08 -0.04 0.07 -0.04 3.95 3.86 2x7lC1 SER 124 HB3 -0.23 -0.07 0.02 -0.04 3.93 3.61 2x7lC1 VAL 125 H -0.35 0.15 0.05 -0.55 8.24 7.54 2x7lC1 VAL 125 HA -0.34 0.39 1.25 -0.75 4.13 4.67 2x7lC1 VAL 125 HB -0.16 -0.09 0.08 -0.04 2.12 1.91 2x7lC1 VAL 125 HG13 -0.10 0.03 -0.19 -0.04 0.97 0.67 2x7lC1 VAL 125 HG23 -0.14 -0.01 -0.23 -0.04 0.95 0.54 2x7lC1 PHE 126 H -0.20 0.41 0.20 -0.55 8.34 8.20 2x7lC1 PHE 126 HA 0.03 0.16 0.81 -0.75 4.62 4.86 2x7lC1 PHE 126 HB2 0.03 -0.06 0.08 -0.04 3.15 3.16 2x7lC1 PHE 126 HB3 0.03 0.05 0.10 -0.04 3.06 3.20 2x7lC1 PHE 126 HD2 0.03 -0.00 -0.05 -0.04 7.28 7.21 2x7lC1 PHE 126 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.29 2x7lC1 PHE 126 HZ 0.03 0.02 -0.07 -0.04 7.32 7.26 2x7lC1 PRO 127 HA 0.14 0.17 0.68 -0.51 4.44 4.92 2x7lC1 PRO 127 HB2 0.11 -0.01 0.06 -0.04 2.28 2.40 2x7lC1 PRO 127 HB3 0.10 0.09 0.05 -0.04 2.02 2.22 2x7lC1 PRO 127 HG2 0.09 -0.01 0.06 -0.04 2.03 2.14 2x7lC1 PRO 127 HG3 0.09 0.12 0.13 -0.04 2.03 2.33 2x7lC1 PRO 127 HD2 0.17 0.05 0.22 -0.04 3.68 4.08 2x7lC1 PRO 127 HD3 0.14 0.17 0.26 -0.04 3.65 4.18 2x7lC1 LEU 128 H 0.16 0.48 0.10 -0.55 8.37 8.55 2x7lC1 LEU 128 HA 0.08 0.17 0.91 -0.75 4.35 4.75 2x7lC1 LEU 128 HB2 0.10 -0.28 0.13 -0.04 1.64 1.54 2x7lC1 LEU 128 HB3 0.05 0.11 -0.02 -0.04 1.64 1.74 2x7lC1 LEU 128 HG 0.13 -0.10 -0.50 -0.04 1.64 1.13 2x7lC1 LEU 128 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.79 2x7lC1 LEU 128 HD23 0.07 0.06 -0.06 -0.04 0.89 0.92 2x7lC1 ALA 129 H 0.05 0.17 0.04 -0.55 8.40 8.11 2x7lC1 ALA 129 HA 0.05 0.09 0.41 -0.75 4.34 4.14 2x7lC1 ALA 129 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 2x7lC1 PRO 130 HA 0.01 0.19 0.46 -0.51 4.44 4.59 2x7lC1 PRO 130 HB2 0.02 -0.07 0.07 -0.04 2.28 2.27 2x7lC1 PRO 130 HB3 0.00 0.18 -0.11 -0.04 2.02 2.05 2x7lC1 PRO 130 HG2 0.06 -0.03 0.02 -0.04 2.03 2.04 2x7lC1 PRO 130 HG3 0.06 0.09 -0.02 -0.04 2.03 2.12 2x7lC1 PRO 130 HD2 0.05 0.01 -0.00 -0.04 3.68 3.70 2x7lC1 PRO 130 HD3 0.07 0.32 0.26 -0.04 3.65 4.25 2x7lC1 SER 131 H 0.03 0.18 0.05 -0.55 8.46 8.17 2x7lC1 SER 131 HA 0.02 0.11 0.31 -0.75 4.49 4.17 2x7lC1 SER 131 HB2 0.02 0.03 -0.20 -0.04 3.95 3.77 2x7lC1 SER 131 HB3 0.02 0.06 -0.04 -0.04 3.93 3.92 2x7lC1 ALA 132 H 0.01 0.16 0.22 -0.55 8.40 8.24 2x7lC1 ALA 132 HA 0.00 0.15 0.78 -0.75 4.34 4.52 2x7lC1 ALA 132 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 2x7lC1 LYS 133 H 0.00 0.24 0.12 -0.55 8.42 8.22 2x7lC1 LYS 133 HA -0.00 0.12 0.62 -0.75 4.32 4.30 2x7lC1 LYS 133 HB2 0.00 0.17 0.15 -0.04 1.87 2.15 2x7lC1 LYS 133 HB3 -0.00 0.01 0.19 -0.04 1.79 1.95 2x7lC1 LYS 133 HG2 -0.00 0.02 0.04 -0.04 1.46 1.47 2x7lC1 LYS 133 HG3 0.00 -0.11 -0.00 -0.04 1.46 1.31 2x7lC1 LYS 133 HD2 0.00 0.04 0.04 -0.04 1.69 1.74 2x7lC1 LYS 133 HD3 -0.00 0.00 0.04 -0.04 1.68 1.68 2x7lC1 LYS 133 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 2x7lC1 LYS 133 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 2x7lC1 SER 134 H -0.00 0.02 -0.70 -0.55 8.46 7.23 2x7lC1 SER 134 HA -0.01 0.16 0.57 -0.75 4.49 4.45 2x7lC1 SER 134 HB2 -0.01 -0.09 -0.13 -0.04 3.95 3.68 2x7lC1 SER 134 HB3 -0.02 -0.17 0.21 -0.04 3.93 3.91 2x7lC1 THR 135 H -0.01 0.26 -0.15 -0.55 8.28 7.83 2x7lC1 THR 135 HA -0.01 0.16 0.97 -0.75 4.39 4.75 2x7lC1 THR 135 HB -0.00 -0.12 0.03 -0.04 4.32 4.18 2x7lC1 THR 135 HG23 0.00 0.04 0.00 -0.04 1.22 1.22 2x7lC1 SER 136 H -0.02 0.56 0.33 -0.55 8.46 8.78 2x7lC1 SER 136 HA -0.01 0.19 0.70 -0.75 4.49 4.62 2x7lC1 SER 136 HB2 -0.02 0.06 0.03 -0.04 3.95 3.98 2x7lC1 SER 136 HB3 -0.02 -0.01 0.18 -0.04 3.93 4.05 2x7lC1 GLY 137 H -0.01 0.12 -0.22 -0.55 8.43 7.78 2x7lC1 GLY 137 HA2 -0.00 0.07 0.33 -0.51 4.01 3.90 2x7lC1 GLY 137 HA3 -0.00 0.18 0.62 -0.51 4.01 4.30 2x7lC1 GLY 138 H -0.01 0.31 -0.37 -0.55 8.43 7.82 2x7lC1 GLY 138 HA2 -0.00 0.15 0.81 -0.51 4.01 4.45 2x7lC1 GLY 138 HA3 -0.01 0.09 0.28 -0.51 4.01 3.86 2x7lC1 THR 139 H -0.02 0.11 -0.02 -0.55 8.28 7.81 2x7lC1 THR 139 HA -0.03 0.12 0.58 -0.75 4.39 4.31 2x7lC1 THR 139 HB -0.05 0.06 -0.11 -0.04 4.32 4.18 2x7lC1 THR 139 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.99 2x7lC1 ALA 140 H -0.06 0.67 0.24 -0.55 8.40 8.70 2x7lC1 ALA 140 HA -0.04 0.30 0.84 -0.75 4.34 4.68 2x7lC1 ALA 140 HB3 -0.02 -0.01 -0.08 -0.04 1.41 1.25 2x7lC1 ALA 141 H -0.06 0.27 0.19 -0.55 8.40 8.26 2x7lC1 ALA 141 HA -0.15 0.36 1.20 -0.75 4.34 4.99 2x7lC1 ALA 141 HB3 -0.10 -0.02 -0.04 -0.04 1.41 1.22 2x7lC1 LEU 142 H -0.20 0.52 0.33 -0.55 8.37 8.47 2x7lC1 LEU 142 HA -0.01 0.19 0.73 -0.75 4.35 4.51 2x7lC1 LEU 142 HB2 0.07 0.06 0.06 -0.04 1.64 1.79 2x7lC1 LEU 142 HB3 -0.00 -0.04 -0.06 -0.04 1.64 1.49 2x7lC1 LEU 142 HG -0.34 -0.02 0.08 -0.04 1.64 1.31 2x7lC1 LEU 142 HD13 0.13 0.01 -0.11 -0.04 0.93 0.92 2x7lC1 LEU 142 HD23 -0.22 -0.00 -0.11 -0.04 0.89 0.52 2x7lC1 GLY 143 H 0.10 0.27 0.25 -0.55 8.43 8.50 2x7lC1 GLY 143 HA2 0.15 0.20 1.05 -0.51 4.01 4.91 2x7lC1 GLY 143 HA3 0.14 0.01 0.33 -0.51 4.01 3.97 2x7lC1 CYS 144 H 0.31 0.52 0.11 -0.55 8.50 8.90 2x7lC1 CYS 144 HA 0.17 0.13 0.74 -0.75 4.58 4.87 2x7lC1 CYS 144 HB2 0.31 -0.02 -0.16 -0.04 2.97 3.06 2x7lC1 CYS 144 HB3 0.05 -0.09 0.05 -0.04 2.97 2.95 2x7lC1 LEU 145 H 0.15 0.40 0.14 -0.55 8.37 8.51 2x7lC1 LEU 145 HA 0.12 0.07 0.74 -0.75 4.35 4.53 2x7lC1 LEU 145 HB2 0.14 -0.01 0.07 -0.04 1.64 1.80 2x7lC1 LEU 145 HB3 0.26 0.05 0.16 -0.04 1.64 2.06 2x7lC1 LEU 145 HG 0.29 -0.19 -0.07 -0.04 1.64 1.63 2x7lC1 LEU 145 HD13 0.12 0.04 0.02 -0.04 0.93 1.07 2x7lC1 LEU 145 HD23 0.20 -0.00 0.00 -0.04 0.89 1.05 2x7lC1 VAL 146 H 0.11 0.65 0.29 -0.55 8.24 8.74 2x7lC1 VAL 146 HA -0.04 0.23 0.76 -0.75 4.13 4.32 2x7lC1 VAL 146 HB 0.07 -0.07 0.05 -0.04 2.12 2.12 2x7lC1 VAL 146 HG13 -0.14 -0.02 -0.03 -0.04 0.97 0.73 2x7lC1 VAL 146 HG23 -0.03 0.03 -0.22 -0.04 0.95 0.68 2x7lC1 LYS 147 H 0.14 0.10 -0.09 -0.55 8.42 8.02 2x7lC1 LYS 147 HA 0.18 -0.03 0.51 -0.75 4.32 4.22 2x7lC1 LYS 147 HB2 0.40 -0.03 0.10 -0.04 1.87 2.30 2x7lC1 LYS 147 HB3 0.40 0.04 -0.00 -0.04 1.79 2.19 2x7lC1 LYS 147 HG2 0.13 -0.06 0.13 -0.04 1.46 1.62 2x7lC1 LYS 147 HG3 0.14 -0.00 0.03 -0.04 1.46 1.59 2x7lC1 LYS 147 HD2 0.08 -0.00 -0.00 -0.04 1.69 1.73 2x7lC1 LYS 147 HD3 0.17 0.03 -0.02 -0.04 1.68 1.82 2x7lC1 LYS 147 HE2 0.06 -0.02 0.02 -0.04 2.99 3.01 2x7lC1 LYS 147 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 2x7lC1 ASP 148 H 0.12 0.05 0.18 -0.55 8.40 8.20 2x7lC1 ASP 148 HA 0.08 0.00 0.41 -0.75 4.63 4.36 2x7lC1 ASP 148 HB2 0.13 0.05 -0.10 -0.04 2.71 2.75 2x7lC1 ASP 148 HB3 0.10 0.03 0.02 -0.04 2.70 2.80 2x7lC1 TYR 149 H -0.01 0.39 0.23 -0.55 8.29 8.35 2x7lC1 TYR 149 HA 0.11 0.25 0.32 -0.75 4.56 4.49 2x7lC1 TYR 149 HB2 -0.15 0.06 -0.06 -0.04 3.06 2.87 2x7lC1 TYR 149 HB3 -0.03 0.01 -0.39 -0.04 2.98 2.54 2x7lC1 TYR 149 HD2 -0.27 0.21 -0.28 -0.04 7.15 6.77 2x7lC1 TYR 149 HE2 -0.16 -0.05 -0.25 -0.04 6.85 6.35 2x7lC1 PHE 150 H 0.44 0.78 0.27 -0.55 8.34 9.28 2x7lC1 PHE 150 HA 0.01 -0.04 0.52 -0.75 4.62 4.37 2x7lC1 PHE 150 HB2 0.08 0.02 -0.20 -0.04 3.15 3.01 2x7lC1 PHE 150 HB3 0.11 -0.06 0.02 -0.04 3.06 3.09 2x7lC1 PHE 150 HD2 0.16 0.02 -0.22 -0.04 7.28 7.20 2x7lC1 PHE 150 HE2 0.12 0.08 -0.20 -0.04 7.38 7.34 2x7lC1 PHE 150 HZ 0.07 -0.06 -0.12 -0.04 7.32 7.17 2x7lC1 PRO 151 HA -0.95 0.02 0.30 -0.51 4.44 3.30 2x7lC1 PRO 151 HB2 -0.46 -0.04 0.14 -0.04 2.28 1.88 2x7lC1 PRO 151 HB3 -1.21 0.00 0.06 -0.04 2.02 0.84 2x7lC1 PRO 151 HG2 -0.15 0.21 -0.01 -0.04 2.03 2.03 2x7lC1 PRO 151 HG3 -0.23 -0.05 0.11 -0.04 2.03 1.81 2x7lC1 PRO 151 HD2 0.09 0.09 0.09 -0.04 3.68 3.91 2x7lC1 PRO 151 HD3 -0.07 0.12 0.40 -0.04 3.65 4.07 2x7lC1 GLU 152 H -0.42 0.05 0.08 -0.55 8.60 7.76 2x7lC1 GLU 152 HA -0.13 0.10 0.50 -0.75 4.29 4.01 2x7lC1 GLU 152 HB2 -0.29 -0.03 0.09 -0.04 2.09 1.82 2x7lC1 GLU 152 HB3 -0.12 0.03 -0.02 -0.04 1.99 1.85 2x7lC1 GLU 152 HG2 -0.85 -0.01 -0.07 -0.04 2.34 1.37 2x7lC1 GLU 152 HG3 -0.22 0.01 -0.02 -0.04 2.34 2.07 2x7lC1 PRO 153 HA -0.02 0.00 0.30 -0.51 4.44 4.21 2x7lC1 PRO 153 HB2 -0.01 -0.01 0.10 -0.04 2.28 2.32 2x7lC1 PRO 153 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 2x7lC1 PRO 153 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.01 2x7lC1 PRO 153 HG3 -0.01 0.02 -0.01 -0.04 2.03 2.00 2x7lC1 PRO 153 HD2 0.03 0.03 0.14 -0.04 3.68 3.84 2x7lC1 PRO 153 HD3 -0.01 0.20 0.41 -0.04 3.65 4.20 2x7lC1 VAL 154 H -0.06 0.33 0.13 -0.55 8.24 8.09 2x7lC1 VAL 154 HA -0.16 0.17 0.48 -0.75 4.13 3.87 2x7lC1 VAL 154 HB -0.37 -0.06 -0.06 -0.04 2.12 1.58 2x7lC1 VAL 154 HG13 -0.22 -0.05 -0.23 -0.04 0.97 0.43 2x7lC1 VAL 154 HG23 -1.13 0.07 -0.07 -0.04 0.95 -0.22 2x7lC1 THR 155 H -0.07 0.43 0.15 -0.55 8.28 8.24 2x7lC1 THR 155 HA -0.02 0.21 1.16 -0.75 4.39 4.98 2x7lC1 THR 155 HB -0.01 0.06 0.04 -0.04 4.32 4.37 2x7lC1 THR 155 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 2x7lC1 VAL 156 H -0.02 0.13 -0.05 -0.55 8.24 7.75 2x7lC1 VAL 156 HA -0.11 0.19 0.26 -0.75 4.13 3.73 2x7lC1 VAL 156 HB 0.07 -0.02 -0.01 -0.04 2.12 2.11 2x7lC1 VAL 156 HG13 -0.21 0.01 -0.17 -0.04 0.97 0.56 2x7lC1 VAL 156 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.75 2x7lC1 SER 157 H -0.16 0.23 0.20 -0.55 8.46 8.18 2x7lC1 SER 157 HA 0.13 0.16 0.49 -0.75 4.49 4.51 2x7lC1 SER 157 HB2 0.06 -0.03 0.16 -0.04 3.95 4.09 2x7lC1 SER 157 HB3 0.01 0.15 -0.04 -0.04 3.93 4.01 2x7lC1 TRP 158 H 0.25 0.33 0.17 -0.55 7.97 8.17 2x7lC1 TRP 158 HA 0.04 0.25 1.10 -0.75 4.62 5.25 2x7lC1 TRP 158 HB2 0.03 0.19 0.05 -0.04 3.23 3.45 2x7lC1 TRP 158 HB3 0.05 0.00 -0.03 -0.04 3.23 3.22 2x7lC1 TRP 158 HD1 0.03 -0.04 -0.41 -0.04 7.22 6.76 2x7lC1 TRP 158 HE1 0.04 -0.09 -0.33 -0.04 10.20 9.78 2x7lC1 TRP 158 HE3 0.08 -0.04 -0.28 -0.04 7.59 7.30 2x7lC1 TRP 158 HZ2 0.04 0.09 -0.34 -0.04 7.44 7.19 2x7lC1 TRP 158 HZ3 0.07 0.04 -0.29 -0.04 7.13 6.91 2x7lC1 TRP 158 HH2 0.04 0.12 -0.44 -0.04 7.19 6.86 2x7lC1 ASN 159 H 0.12 0.85 0.32 -0.55 8.53 9.28 2x7lC1 ASN 159 HA 0.08 0.08 0.37 -0.75 4.76 4.54 2x7lC1 ASN 159 HB2 0.20 -0.04 -0.08 -0.04 2.88 2.92 2x7lC1 ASN 159 HB3 0.11 0.06 0.20 -0.04 2.79 3.12 2x7lC1 ASN 159 HD21 0.19 0.25 0.08 -0.04 7.03 7.51 2x7lC1 ASN 159 HD22 0.18 -0.04 0.00 -0.04 7.74 7.84 2x7lC1 SER 160 H 0.01 0.11 -0.18 -0.55 8.46 7.84 2x7lC1 SER 160 HA -0.00 0.05 0.22 -0.75 4.49 4.00 2x7lC1 SER 160 HB2 0.02 0.12 0.08 -0.04 3.95 4.12 2x7lC1 SER 160 HB3 0.01 0.04 0.13 -0.04 3.93 4.06 2x7lC1 GLY 161 H 0.06 -0.01 -0.32 -0.55 8.43 7.62 2x7lC1 GLY 161 HA2 0.08 -0.03 0.26 -0.51 4.01 3.81 2x7lC1 GLY 161 HA3 0.04 0.07 0.32 -0.51 4.01 3.94 2x7lC1 ALA 162 H 0.08 0.32 -0.53 -0.55 8.40 7.72 2x7lC1 ALA 162 HA 0.05 0.07 0.58 -0.75 4.34 4.29 2x7lC1 ALA 162 HB3 0.06 0.00 0.10 -0.04 1.41 1.54 2x7lC1 LEU 163 H 0.14 0.41 -0.06 -0.55 8.37 8.31 2x7lC1 LEU 163 HA 0.09 0.05 0.63 -0.75 4.35 4.36 2x7lC1 LEU 163 HB2 0.21 0.01 -0.10 -0.04 1.64 1.72 2x7lC1 LEU 163 HB3 0.28 -0.07 -0.13 -0.04 1.64 1.68 2x7lC1 LEU 163 HG 0.02 0.00 -0.28 -0.04 1.64 1.34 2x7lC1 LEU 163 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.77 2x7lC1 LEU 163 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.74 2x7lC1 THR 164 H 0.05 0.10 0.10 -0.55 8.28 7.98 2x7lC1 THR 164 HA 0.06 0.16 0.82 -0.75 4.39 4.67 2x7lC1 THR 164 HB 0.02 -0.03 -0.02 -0.04 4.32 4.25 2x7lC1 THR 164 HG23 0.04 0.03 -0.16 -0.04 1.22 1.10 2x7lC1 SER 165 H 0.01 0.07 0.15 -0.55 8.46 8.15 2x7lC1 SER 165 HA 0.00 -0.01 0.44 -0.75 4.49 4.18 2x7lC1 SER 165 HB2 -0.00 0.00 0.19 -0.04 3.95 4.09 2x7lC1 SER 165 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 2x7lC1 GLY 166 H 0.02 0.12 0.23 -0.55 8.43 8.26 2x7lC1 GLY 166 HA2 0.05 -0.01 0.32 -0.51 4.01 3.87 2x7lC1 GLY 166 HA3 -0.06 0.10 0.50 -0.51 4.01 4.04 2x7lC1 VAL 167 H 0.00 0.51 -0.07 -0.55 8.24 8.13 2x7lC1 VAL 167 HA -0.15 0.17 0.77 -0.75 4.13 4.17 2x7lC1 VAL 167 HB 0.04 0.02 0.13 -0.04 2.12 2.27 2x7lC1 VAL 167 HG13 0.12 -0.03 -0.16 -0.04 0.97 0.85 2x7lC1 VAL 167 HG23 -0.08 0.04 -0.21 -0.04 0.95 0.65 2x7lC1 HIS 168 H 0.08 0.66 0.21 -0.55 8.41 8.81 2x7lC1 HIS 168 HA -0.09 0.17 0.85 -0.75 4.63 4.80 2x7lC1 HIS 168 HB2 -0.00 -0.03 0.06 -0.04 3.26 3.26 2x7lC1 HIS 168 HB3 -0.28 0.01 -0.01 -0.04 3.20 2.87 2x7lC1 HIS 168 HD2 -0.08 -0.05 -1.06 -0.04 6.97 5.74 2x7lC1 HIS 168 HE1 -0.05 -0.03 -0.06 -0.04 7.75 7.57 2x7lC1 THR 169 H 0.02 0.20 -0.01 -0.55 8.28 7.94 2x7lC1 THR 169 HA 0.22 -0.06 0.71 -0.75 4.39 4.51 2x7lC1 THR 169 HB 0.06 0.03 0.11 -0.04 4.32 4.48 2x7lC1 THR 169 HG23 0.12 0.01 -0.04 -0.04 1.22 1.26 2x7lC1 PHE 170 H 0.38 0.16 0.09 -0.55 8.34 8.42 2x7lC1 PHE 170 HA 0.07 0.15 0.63 -0.75 4.62 4.72 2x7lC1 PHE 170 HB2 0.09 0.03 0.16 -0.04 3.15 3.39 2x7lC1 PHE 170 HB3 0.07 0.12 -0.05 -0.04 3.06 3.16 2x7lC1 PHE 170 HD2 0.07 0.11 0.11 -0.04 7.28 7.53 2x7lC1 PHE 170 HE2 0.05 -0.04 -0.02 -0.04 7.38 7.33 2x7lC1 PHE 170 HZ 0.04 -0.04 -0.04 -0.04 7.32 7.24 2x7lC1 PRO 171 HA 0.11 -0.01 0.43 -0.51 4.44 4.46 2x7lC1 PRO 171 HB2 0.12 0.07 0.03 -0.04 2.28 2.46 2x7lC1 PRO 171 HB3 0.09 -0.00 0.11 -0.04 2.02 2.18 2x7lC1 PRO 171 HG2 0.06 0.02 0.08 -0.04 2.03 2.16 2x7lC1 PRO 171 HG3 0.02 0.05 0.10 -0.04 2.03 2.15 2x7lC1 PRO 171 HD2 0.25 0.08 0.18 -0.04 3.68 4.15 2x7lC1 PRO 171 HD3 -0.08 0.16 0.24 -0.04 3.65 3.93 2x7lC1 ALA 172 H 0.16 0.03 0.15 -0.55 8.40 8.20 2x7lC1 ALA 172 HA 0.21 0.13 0.37 -0.75 4.34 4.30 2x7lC1 ALA 172 HB3 0.33 -0.03 0.00 -0.04 1.41 1.67 2x7lC1 VAL 173 H 0.12 0.32 0.23 -0.55 8.24 8.36 2x7lC1 VAL 173 HA 0.00 0.12 0.84 -0.75 4.13 4.33 2x7lC1 VAL 173 HB 0.00 -0.04 0.03 -0.04 2.12 2.07 2x7lC1 VAL 173 HG13 -0.01 0.03 0.02 -0.04 0.97 0.97 2x7lC1 VAL 173 HG23 0.07 0.06 -0.17 -0.04 0.95 0.87 2x7lC1 LEU 174 H -0.22 0.14 0.08 -0.55 8.37 7.82 2x7lC1 LEU 174 HA -0.52 0.08 0.33 -0.75 4.35 3.48 2x7lC1 LEU 174 HB2 -0.56 -0.03 0.05 -0.04 1.64 1.06 2x7lC1 LEU 174 HB3 -0.21 -0.02 0.04 -0.04 1.64 1.41 2x7lC1 LEU 174 HG -0.26 0.03 -0.11 -0.04 1.64 1.25 2x7lC1 LEU 174 HD13 -0.31 -0.01 -0.01 -0.04 0.93 0.56 2x7lC1 LEU 174 HD23 -0.10 -0.02 -0.14 -0.04 0.89 0.59 2x7lC1 GLN 175 H -0.16 0.41 0.12 -0.55 8.47 8.29 2x7lC1 GLN 175 HA -0.06 0.20 0.78 -0.75 4.36 4.52 2x7lC1 GLN 175 HB2 -0.05 -0.10 0.15 -0.04 2.15 2.11 2x7lC1 GLN 175 HB3 -0.03 -0.12 0.18 -0.04 2.02 2.00 2x7lC1 GLN 175 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.31 2x7lC1 GLN 175 HG3 -0.06 0.20 -0.04 -0.04 2.39 2.45 2x7lC1 GLN 175 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 2x7lC1 GLN 175 HE22 -0.02 -0.16 0.06 -0.04 7.69 7.53 2x7lC1 SER 176 H -0.04 0.18 0.15 -0.55 8.46 8.21 2x7lC1 SER 176 HA -0.04 0.13 0.39 -0.75 4.49 4.22 2x7lC1 SER 176 HB2 -0.03 -0.03 0.12 -0.04 3.95 3.97 2x7lC1 SER 176 HB3 -0.03 0.04 0.07 -0.04 3.93 3.98 2x7lC1 SER 177 H -0.04 -0.02 -0.32 -0.55 8.46 7.53 2x7lC1 SER 177 HA -0.04 0.11 0.44 -0.75 4.49 4.25 2x7lC1 SER 177 HB2 -0.03 0.06 0.03 -0.04 3.95 3.98 2x7lC1 SER 177 HB3 -0.02 0.02 0.08 -0.04 3.93 3.96 2x7lC1 GLY 178 H -0.08 0.24 -0.29 -0.55 8.43 7.76 2x7lC1 GLY 178 HA2 -0.10 0.06 0.27 -0.51 4.01 3.73 2x7lC1 GLY 178 HA3 -0.12 0.16 0.73 -0.51 4.01 4.27 2x7lC1 LEU 179 H -0.06 -0.02 -0.12 -0.55 8.37 7.62 2x7lC1 LEU 179 HA 0.05 0.22 0.61 -0.75 4.35 4.47 2x7lC1 LEU 179 HB2 -0.00 -0.12 0.08 -0.04 1.64 1.56 2x7lC1 LEU 179 HB3 0.02 0.02 0.08 -0.04 1.64 1.73 2x7lC1 LEU 179 HG -0.03 -0.04 -0.13 -0.04 1.64 1.40 2x7lC1 LEU 179 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.80 2x7lC1 LEU 179 HD23 0.07 0.02 -0.26 -0.04 0.89 0.67 2x7lC1 TYR 180 H 0.07 0.69 0.38 -0.55 8.29 8.88 2x7lC1 TYR 180 HA -0.16 0.13 0.45 -0.75 4.56 4.23 2x7lC1 TYR 180 HB2 -1.14 0.19 -0.03 -0.04 3.06 2.03 2x7lC1 TYR 180 HB3 -0.77 -0.07 -0.13 -0.04 2.98 1.97 2x7lC1 TYR 180 HD2 0.02 0.01 -0.05 -0.04 7.15 7.09 2x7lC1 TYR 180 HE2 0.11 0.02 -0.05 -0.04 6.85 6.90 2x7lC1 SER 181 H 0.04 0.18 0.19 -0.55 8.46 8.32 2x7lC1 SER 181 HA 0.23 0.27 0.55 -0.75 4.49 4.79 2x7lC1 SER 181 HB2 0.08 -0.14 0.06 -0.04 3.95 3.91 2x7lC1 SER 181 HB3 0.05 0.08 0.04 -0.04 3.93 4.05 2x7lC1 LEU 182 H 0.26 0.33 0.09 -0.55 8.37 8.51 2x7lC1 LEU 182 HA 0.16 0.27 0.65 -0.75 4.35 4.67 2x7lC1 LEU 182 HB2 0.20 0.27 -0.07 -0.04 1.64 1.99 2x7lC1 LEU 182 HB3 0.25 -0.12 -0.20 -0.04 1.64 1.53 2x7lC1 LEU 182 HG 0.13 -0.04 -0.11 -0.04 1.64 1.58 2x7lC1 LEU 182 HD13 0.13 0.02 -0.11 -0.04 0.93 0.93 2x7lC1 LEU 182 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.88 2x7lC1 SER 183 H 0.20 0.28 0.01 -0.55 8.46 8.40 2x7lC1 SER 183 HA 0.14 0.24 0.65 -0.75 4.49 4.76 2x7lC1 SER 183 HB2 0.04 0.01 -0.10 -0.04 3.95 3.86 2x7lC1 SER 183 HB3 0.08 -0.03 0.05 -0.04 3.93 3.99 2x7lC1 SER 184 H 0.23 0.30 0.17 -0.55 8.46 8.62 2x7lC1 SER 184 HA 0.35 0.16 0.87 -0.75 4.49 5.11 2x7lC1 SER 184 HB2 0.27 -0.04 0.06 -0.04 3.95 4.19 2x7lC1 SER 184 HB3 0.44 -0.00 0.04 -0.04 3.93 4.36 2x7lC1 VAL 185 H 0.22 0.38 0.14 -0.55 8.24 8.43 2x7lC1 VAL 185 HA -0.06 0.15 0.84 -0.75 4.13 4.31 2x7lC1 VAL 185 HB -0.06 0.00 -0.05 -0.04 2.12 1.97 2x7lC1 VAL 185 HG13 0.06 -0.02 -0.32 -0.04 0.97 0.65 2x7lC1 VAL 185 HG23 0.22 0.04 -0.06 -0.04 0.95 1.11 2x7lC1 VAL 186 H -0.40 0.48 0.25 -0.55 8.24 8.02 2x7lC1 VAL 186 HA -0.32 0.33 0.66 -0.75 4.13 4.05 2x7lC1 VAL 186 HB -0.98 -0.00 -0.27 -0.04 2.12 0.84 2x7lC1 VAL 186 HG13 -1.16 -0.01 -0.18 -0.04 0.97 -0.41 2x7lC1 VAL 186 HG23 -0.34 0.01 -0.33 -0.04 0.95 0.25 2x7lC1 THR 187 H -0.22 0.33 0.15 -0.55 8.28 7.99 2x7lC1 THR 187 HA -0.18 0.16 0.81 -0.75 4.39 4.43 2x7lC1 THR 187 HB -0.11 -0.05 -0.05 -0.04 4.32 4.07 2x7lC1 THR 187 HG23 -0.16 0.01 -0.10 -0.04 1.22 0.92 2x7lC1 VAL 188 H -0.15 0.86 0.34 -0.55 8.24 8.74 2x7lC1 VAL 188 HA -0.12 0.16 0.74 -0.75 4.13 4.15 2x7lC1 VAL 188 HB -0.21 0.05 -0.03 -0.04 2.12 1.88 2x7lC1 VAL 188 HG13 0.04 0.03 -0.27 -0.04 0.97 0.72 2x7lC1 VAL 188 HG23 -0.68 -0.01 -0.31 -0.04 0.95 -0.08 2x7lC1 PRO 189 HA -0.01 0.18 0.45 -0.51 4.44 4.54 2x7lC1 PRO 189 HB2 0.02 -0.14 0.12 -0.04 2.28 2.24 2x7lC1 PRO 189 HB3 0.00 0.15 0.16 -0.04 2.02 2.29 2x7lC1 PRO 189 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 2x7lC1 PRO 189 HG3 -0.01 0.08 0.12 -0.04 2.03 2.19 2x7lC1 PRO 189 HD2 0.02 0.10 0.17 -0.04 3.68 3.92 2x7lC1 PRO 189 HD3 -0.03 0.18 0.19 -0.04 3.65 3.95 2x7lC1 SER 190 H -0.01 0.04 -0.34 -0.55 8.46 7.61 2x7lC1 SER 190 HA 0.01 0.11 0.17 -0.75 4.49 4.03 2x7lC1 SER 190 HB2 0.00 0.07 -0.04 -0.04 3.95 3.94 2x7lC1 SER 190 HB3 -0.01 -0.05 -0.22 -0.04 3.93 3.62 2x7lC1 SER 191 H 0.01 0.01 -0.62 -0.55 8.46 7.32 2x7lC1 SER 191 HA 0.02 0.08 0.41 -0.75 4.49 4.24 2x7lC1 SER 191 HB2 0.02 0.02 -0.01 -0.04 3.95 3.93 2x7lC1 SER 191 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 2x7lC1 SER 192 H 0.05 0.33 -0.08 -0.55 8.46 8.21 2x7lC1 SER 192 HA 0.04 0.03 0.60 -0.75 4.49 4.40 2x7lC1 SER 192 HB2 0.06 -0.05 0.14 -0.04 3.95 4.06 2x7lC1 SER 192 HB3 0.05 -0.01 0.05 -0.04 3.93 3.98 2x7lC1 LEU 193 H 0.05 0.38 -0.60 -0.55 8.37 7.65 2x7lC1 LEU 193 HA 0.15 0.11 0.32 -0.75 4.35 4.18 2x7lC1 LEU 193 HB2 0.04 0.23 0.06 -0.04 1.64 1.94 2x7lC1 LEU 193 HB3 0.05 -0.02 0.01 -0.04 1.64 1.64 2x7lC1 LEU 193 HG 0.07 0.01 -0.11 -0.04 1.64 1.56 2x7lC1 LEU 193 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2x7lC1 LEU 193 HD23 0.07 -0.02 0.04 -0.04 0.89 0.93 2x7lC1 GLY 194 H 0.03 -0.12 -0.31 -0.55 8.43 7.49 2x7lC1 GLY 194 HA2 0.01 0.22 0.81 -0.51 4.01 4.54 2x7lC1 GLY 194 HA3 0.01 0.01 0.23 -0.51 4.01 3.75 2x7lC1 THR 195 H 0.01 -0.07 -0.00 -0.55 8.28 7.66 2x7lC1 THR 195 HA -0.01 0.06 0.36 -0.75 4.39 4.05 2x7lC1 THR 195 HB -0.00 0.01 0.08 -0.04 4.32 4.37 2x7lC1 THR 195 HG23 0.01 -0.02 0.08 -0.04 1.22 1.24 2x7lC1 GLN 196 H -0.07 0.33 -0.21 -0.55 8.47 7.97 2x7lC1 GLN 196 HA -0.15 0.09 0.80 -0.75 4.36 4.36 2x7lC1 GLN 196 HB2 -0.06 -0.09 -0.00 -0.04 2.15 1.96 2x7lC1 GLN 196 HB3 -0.46 0.04 -0.07 -0.04 2.02 1.49 2x7lC1 GLN 196 HG2 -0.06 0.01 0.02 -0.04 2.40 2.33 2x7lC1 GLN 196 HG3 -0.01 -0.04 -0.02 -0.04 2.39 2.28 2x7lC1 GLN 196 HE21 -0.09 0.02 0.08 -0.04 6.97 6.95 2x7lC1 GLN 196 HE22 -0.08 0.02 0.12 -0.04 7.69 7.70 2x7lC1 THR 197 H -0.20 0.10 0.08 -0.55 8.28 7.71 2x7lC1 THR 197 HA -0.18 0.18 0.66 -0.75 4.39 4.30 2x7lC1 THR 197 HB -0.05 -0.02 -0.07 -0.04 4.32 4.14 2x7lC1 THR 197 HG23 -0.04 0.03 -0.06 -0.04 1.22 1.11 2x7lC1 TYR 198 H 0.05 0.30 0.15 -0.55 8.29 8.24 2x7lC1 TYR 198 HA 0.18 0.09 1.02 -0.75 4.56 5.09 2x7lC1 TYR 198 HB2 0.19 0.12 0.13 -0.04 3.06 3.46 2x7lC1 TYR 198 HB3 0.40 -0.05 -0.07 -0.04 2.98 3.22 2x7lC1 TYR 198 HD2 0.12 -0.02 -0.07 -0.04 7.15 7.14 2x7lC1 TYR 198 HE2 0.04 0.01 -0.14 -0.04 6.85 6.71 2x7lC1 ILE 199 H 0.25 0.16 0.15 -0.55 8.25 8.27 2x7lC1 ILE 199 HA -0.02 0.21 1.02 -0.75 4.18 4.64 2x7lC1 ILE 199 HB -0.05 -0.09 -0.15 -0.04 1.89 1.56 2x7lC1 ILE 199 HG12 0.00 0.07 -0.14 -0.04 1.49 1.38 2x7lC1 ILE 199 HG13 0.05 -0.08 -0.24 -0.04 1.21 0.90 2x7lC1 ILE 199 HG23 -0.05 0.04 -0.29 -0.04 0.93 0.59 2x7lC1 ILE 199 HD13 0.03 -0.02 -0.00 -0.04 0.88 0.84 2x7lC1 CYS 200 H -0.43 0.50 0.21 -0.55 8.50 8.23 2x7lC1 CYS 200 HA -1.33 0.18 0.89 -0.75 4.58 3.56 2x7lC1 CYS 200 HB2 -1.35 0.01 0.00 -0.04 2.97 1.59 2x7lC1 CYS 200 HB3 -2.02 0.01 -0.04 -0.04 2.97 0.89 2x7lC1 ASN 201 H -0.41 0.59 0.21 -0.55 8.53 8.38 2x7lC1 ASN 201 HA -0.16 0.23 0.81 -0.75 4.76 4.88 2x7lC1 ASN 201 HB2 -0.10 -0.07 0.16 -0.04 2.88 2.83 2x7lC1 ASN 201 HB3 -0.08 0.13 0.05 -0.04 2.79 2.85 2x7lC1 ASN 201 HD21 -0.04 -0.04 -0.06 -0.04 7.03 6.85 2x7lC1 ASN 201 HD22 -0.06 0.17 -0.04 -0.04 7.74 7.76 2x7lC1 VAL 202 H -0.17 0.33 0.01 -0.55 8.24 7.86 2x7lC1 VAL 202 HA -0.12 -0.04 0.26 -0.75 4.13 3.47 2x7lC1 VAL 202 HB -0.11 0.05 -0.07 -0.04 2.12 1.94 2x7lC1 VAL 202 HG13 -0.13 -0.02 -0.19 -0.04 0.97 0.59 2x7lC1 VAL 202 HG23 -0.17 0.02 -0.15 -0.04 0.95 0.62 2x7lC1 ASN 203 H -0.09 -0.03 -0.13 -0.55 8.53 7.74 2x7lC1 ASN 203 HA -0.04 0.20 0.56 -0.75 4.76 4.72 2x7lC1 ASN 203 HB2 -0.05 0.16 -0.25 -0.04 2.88 2.70 2x7lC1 ASN 203 HB3 -0.04 -0.07 0.14 -0.04 2.79 2.78 2x7lC1 ASN 203 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.92 2x7lC1 ASN 203 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.67 2x7lC1 HIS 204 H 0.02 0.32 -0.11 -0.55 8.41 8.09 2x7lC1 HIS 204 HA -0.13 0.18 0.81 -0.75 4.63 4.73 2x7lC1 HIS 204 HB2 -0.21 -0.05 0.04 -0.04 3.26 3.00 2x7lC1 HIS 204 HB3 -0.09 -0.07 0.15 -0.04 3.20 3.15 2x7lC1 HIS 204 HD2 -0.10 0.07 -0.03 -0.04 6.97 6.87 2x7lC1 HIS 204 HE1 0.14 0.38 -0.14 -0.04 7.75 8.08 2x7lC1 LYS 205 H 0.01 0.23 -0.18 -0.55 8.42 7.92 2x7lC1 LYS 205 HA -0.07 0.07 0.39 -0.75 4.32 3.96 2x7lC1 LYS 205 HB2 -0.02 0.04 0.09 -0.04 1.87 1.94 2x7lC1 LYS 205 HB3 -0.04 0.01 0.03 -0.04 1.79 1.75 2x7lC1 LYS 205 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.40 2x7lC1 LYS 205 HG3 -0.02 0.02 -0.03 -0.04 1.46 1.39 2x7lC1 LYS 205 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 2x7lC1 LYS 205 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 2x7lC1 LYS 205 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2x7lC1 LYS 205 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2x7lC1 PRO 206 HA -0.12 0.07 0.31 -0.51 4.44 4.20 2x7lC1 PRO 206 HB2 -0.06 0.10 0.02 -0.04 2.28 2.30 2x7lC1 PRO 206 HB3 -0.06 -0.03 0.15 -0.04 2.02 2.03 2x7lC1 PRO 206 HG2 0.09 0.23 -0.26 -0.04 2.03 2.05 2x7lC1 PRO 206 HG3 -0.01 0.01 0.03 -0.04 2.03 2.01 2x7lC1 PRO 206 HD2 0.22 0.15 -0.18 -0.04 3.68 3.83 2x7lC1 PRO 206 HD3 0.02 -0.01 0.06 -0.04 3.65 3.68 2x7lC1 SER 207 H -0.36 0.15 -0.74 -0.55 8.46 6.96 2x7lC1 SER 207 HA -0.15 0.10 0.53 -0.75 4.49 4.22 2x7lC1 SER 207 HB2 -0.10 -0.05 0.04 -0.04 3.95 3.81 2x7lC1 SER 207 HB3 -0.58 0.14 -0.28 -0.04 3.93 3.17 2x7lC1 ASN 208 H -0.16 0.43 0.19 -0.55 8.53 8.44 2x7lC1 ASN 208 HA -0.07 0.04 0.39 -0.75 4.76 4.37 2x7lC1 ASN 208 HB2 -0.05 -0.02 -0.11 -0.04 2.88 2.66 2x7lC1 ASN 208 HB3 -0.05 0.12 0.17 -0.04 2.79 3.00 2x7lC1 ASN 208 HD21 -0.03 -0.04 0.04 -0.04 7.03 6.96 2x7lC1 ASN 208 HD22 -0.04 0.04 0.11 -0.04 7.74 7.80 2x7lC1 THR 209 H -0.09 0.11 -0.72 -0.55 8.28 7.04 2x7lC1 THR 209 HA -0.03 -0.01 0.32 -0.75 4.39 3.91 2x7lC1 THR 209 HB 0.02 -0.04 0.09 -0.04 4.32 4.35 2x7lC1 THR 209 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.10 2x7lC1 LYS 210 H -0.03 0.10 0.07 -0.55 8.42 8.00 2x7lC1 LYS 210 HA -0.04 0.15 0.66 -0.75 4.32 4.33 2x7lC1 LYS 210 HB2 -0.03 -0.03 0.06 -0.04 1.87 1.83 2x7lC1 LYS 210 HB3 -0.04 0.00 0.19 -0.04 1.79 1.91 2x7lC1 LYS 210 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.38 2x7lC1 LYS 210 HG3 -0.03 0.18 -0.16 -0.04 1.46 1.41 2x7lC1 LYS 210 HD2 -0.03 0.07 -0.04 -0.04 1.69 1.65 2x7lC1 LYS 210 HD3 -0.03 -0.07 -0.02 -0.04 1.68 1.53 2x7lC1 LYS 210 HE2 -0.03 0.04 -0.11 -0.04 2.99 2.85 2x7lC1 LYS 210 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2x7lC1 VAL 211 H -0.05 -0.00 -0.09 -0.55 8.24 7.54 2x7lC1 VAL 211 HA -0.05 0.00 0.36 -0.75 4.13 3.69 2x7lC1 VAL 211 HB -0.08 -0.04 -0.01 -0.04 2.12 1.95 2x7lC1 VAL 211 HG13 -0.10 -0.02 -0.13 -0.04 0.97 0.68 2x7lC1 VAL 211 HG23 -0.05 0.01 0.02 -0.04 0.95 0.88 2x7lC1 ASP 212 H -0.06 0.12 0.04 -0.55 8.40 7.94 2x7lC1 ASP 212 HA -0.12 0.27 0.85 -0.75 4.63 4.89 2x7lC1 ASP 212 HB2 -0.05 -0.01 0.08 -0.04 2.71 2.69 2x7lC1 ASP 212 HB3 -0.06 -0.05 0.14 -0.04 2.70 2.70 2x7lC1 LYS 213 H -0.12 0.14 0.01 -0.55 8.42 7.90 2x7lC1 LYS 213 HA -0.04 0.07 0.62 -0.75 4.32 4.21 2x7lC1 LYS 213 HB2 -0.07 -0.02 0.07 -0.04 1.87 1.81 2x7lC1 LYS 213 HB3 -0.10 -0.03 0.02 -0.04 1.79 1.65 2x7lC1 LYS 213 HG2 -0.02 0.07 -0.17 -0.04 1.46 1.30 2x7lC1 LYS 213 HG3 -0.00 0.04 -0.28 -0.04 1.46 1.17 2x7lC1 LYS 213 HD2 0.02 0.08 0.10 -0.04 1.69 1.85 2x7lC1 LYS 213 HD3 -0.01 -0.08 0.15 -0.04 1.68 1.69 2x7lC1 LYS 213 HE2 -0.03 -0.04 0.10 -0.04 2.99 2.97 2x7lC1 LYS 213 HE3 0.02 0.11 0.15 -0.04 2.99 3.22 2x7lC1 LYS 214 H -0.01 0.16 0.21 -0.55 8.42 8.23 2x7lC1 LYS 214 HA 0.02 0.12 0.95 -0.75 4.32 4.66 2x7lC1 LYS 214 HB2 0.00 0.00 -0.01 -0.04 1.87 1.83 2x7lC1 LYS 214 HB3 0.02 -0.02 0.06 -0.04 1.79 1.81 2x7lC1 LYS 214 HG2 0.06 0.08 -0.22 -0.04 1.46 1.35 2x7lC1 LYS 214 HG3 0.05 0.01 -0.25 -0.04 1.46 1.24 2x7lC1 LYS 214 HD2 0.01 -0.06 -0.14 -0.04 1.69 1.46 2x7lC1 LYS 214 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.55 2x7lC1 LYS 214 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 2x7lC1 LYS 214 HE3 0.02 0.04 -0.11 -0.04 2.99 2.91 2x7lC1 ALA 215 H 0.16 0.61 0.33 -0.55 8.40 8.95 2x7lC1 ALA 215 HA 0.11 0.08 0.93 -0.75 4.34 4.70 2x7lC1 ALA 215 HB3 0.25 0.00 0.10 -0.04 1.41 1.72 2x7lC1 GLU 216 H 0.09 0.20 0.19 -0.55 8.60 8.54 2x7lC1 GLU 216 HA 0.10 0.23 0.78 -0.75 4.29 4.64 2x7lC1 GLU 216 HB2 0.05 -0.04 -0.00 -0.04 2.09 2.06 2x7lC1 GLU 216 HB3 0.05 0.10 -0.00 -0.04 1.99 2.09 2x7lC1 GLU 216 HG2 0.07 0.09 -0.17 -0.04 2.34 2.30 2x7lC1 GLU 216 HG3 0.04 -0.05 -0.12 -0.04 2.34 2.17 2x7lC1 PRO 217 HA 0.05 -0.03 0.43 -0.51 4.44 4.37 2x7lC1 PRO 217 HB2 0.03 -0.01 0.13 -0.04 2.28 2.39 2x7lC1 PRO 217 HB3 0.04 -0.16 0.14 -0.04 2.02 2.01 2x7lC1 PRO 217 HG2 0.04 0.05 0.09 -0.04 2.03 2.17 2x7lC1 PRO 217 HG3 0.05 0.09 0.07 -0.04 2.03 2.20 2x7lC1 PRO 217 HD2 0.06 0.12 0.24 -0.04 3.68 4.05 2x7lC1 PRO 217 HD3 0.08 0.18 0.23 -0.04 3.65 4.11 2x7lC1 LYS 218 H 0.04 0.26 0.33 -0.55 8.42 8.50 2x7lC1 LYS 218 HA 0.03 0.02 0.32 -0.75 4.32 3.93 2x7lC1 LYS 218 HB2 0.02 0.12 -0.04 -0.04 1.87 1.93 2x7lC1 LYS 218 HB3 0.02 -0.09 0.16 -0.04 1.79 1.84 2x7lC1 LYS 218 HG2 0.02 0.02 -0.01 -0.04 1.46 1.46 2x7lC1 LYS 218 HG3 0.03 -0.09 -0.23 -0.04 1.46 1.13 2x7lC1 LYS 218 HD2 0.02 -0.02 -0.12 -0.04 1.69 1.52 2x7lC1 LYS 218 HD3 0.01 0.00 -0.03 -0.04 1.68 1.63 2x7lC1 LYS 218 HE2 0.01 0.03 -0.04 -0.04 2.99 2.94 2x7lC1 LYS 218 HE3 0.02 0.12 -0.32 -0.04 2.99 2.76 2x7lC1 SER 219 H 0.02 -0.05 0.11 -0.55 8.46 7.99 2x7lC1 SER 219 HA 0.02 0.17 0.64 -0.75 4.49 4.56 2x7lC1 SER 219 HB2 0.02 -0.00 -0.20 -0.04 3.95 3.73 2x7lC1 SER 219 HB3 0.01 -0.10 0.08 -0.04 3.93 3.89 2x7lC1 CYS 220 H 0.01 -0.06 0.09 -0.55 8.50 7.99 2x7lC1 CYS 220 HA 0.01 -0.05 0.20 -0.75 4.58 3.99 2x7lC1 CYS 220 HB2 0.01 0.13 -0.01 -0.04 2.97 3.06 2x7lC1 CYS 220 HB3 0.01 0.00 0.08 -0.04 2.97 3.02