============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 1 1.000 36.276 68.881 116.177 -99.200 -91.000 TYR 41 0.840 37.512 64.629 131.344 -99.200 -91.000 TRP 43 1.040 38.347 72.384 123.749 -99.200 -91.000 TRP6 43 1.020 40.694 72.126 123.572 -99.200 -91.000 PHE 44 1.000 38.155 67.030 121.726 -99.200 -91.000 PHE 56 1.000 42.396 65.751 112.770 -99.200 -91.000 HIS 72 0.900 36.135 63.587 87.546 -99.200 -91.000 PHE 76 1.000 34.998 56.317 95.528 -99.200 -91.000 HIS 78 0.900 45.875 54.789 93.465 -99.200 -91.000 TYR 135 0.840 28.790 60.079 79.567 -99.200 -91.000 PHE 138 1.000 22.688 54.639 89.193 -99.200 -91.000 TYR 145 0.840 29.917 53.644 97.434 -99.200 -91.000 PHE 148 1.000 33.542 52.273 91.379 -99.200 -91.000 TYR 149 0.840 33.640 49.543 99.933 -99.200 -91.000 HIS 157 0.900 38.870 47.645 105.526 -99.200 -91.000 PHE 168 1.000 46.233 49.839 97.241 -99.200 -91.000 PHE 179 1.000 30.086 51.653 88.490 -99.200 -91.000 TYR 183 0.840 25.610 49.007 88.274 -99.200 -91.000 HIS 189 0.900 30.277 50.290 77.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3c2bB1 PHE 11 HA -0.08 -0.09 0.20 -0.75 4.62 3.89 3c2bB1 PHE 11 HB2 0.01 0.03 -0.06 -0.04 3.15 3.09 3c2bB1 PHE 11 HB3 -0.09 -0.17 -0.02 -0.04 3.06 2.74 3c2bB1 PHE 11 HD2 0.04 -0.03 0.00 -0.04 7.28 7.26 3c2bB1 PHE 11 HE2 0.14 0.07 0.01 -0.04 7.38 7.56 3c2bB1 PHE 11 HZ 0.09 0.01 0.03 -0.04 7.32 7.41 3c2bB1 SER 12 H -0.03 0.01 0.12 -0.55 8.46 8.01 3c2bB1 SER 12 HA -0.02 0.25 0.61 -0.75 4.49 4.58 3c2bB1 SER 12 HB2 -0.07 0.08 0.20 -0.04 3.95 4.12 3c2bB1 SER 12 HB3 -0.11 0.12 0.17 -0.04 3.93 4.06 3c2bB1 PRO 13 HA 0.02 0.19 0.58 -0.51 4.44 4.71 3c2bB1 PRO 13 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.27 3c2bB1 PRO 13 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 3c2bB1 PRO 13 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 3c2bB1 PRO 13 HG3 0.01 0.13 0.09 -0.04 2.03 2.23 3c2bB1 PRO 13 HD2 -0.02 0.04 0.25 -0.04 3.68 3.91 3c2bB1 PRO 13 HD3 -0.00 0.24 0.22 -0.04 3.65 4.07 3c2bB1 ARG 14 H -0.07 0.11 -0.12 -0.55 8.46 7.82 3c2bB1 ARG 14 HA -0.05 0.00 0.60 -0.75 4.34 4.14 3c2bB1 ARG 14 HB2 0.00 0.00 0.05 -0.04 1.90 1.91 3c2bB1 ARG 14 HB3 -0.02 0.00 0.07 -0.04 1.80 1.80 3c2bB1 ARG 14 HG2 -0.13 -0.08 0.05 -0.04 1.67 1.47 3c2bB1 ARG 14 HG3 -0.27 0.03 -0.20 -0.04 1.67 1.20 3c2bB1 ARG 14 HD2 0.04 0.03 0.01 -0.04 3.22 3.26 3c2bB1 ARG 14 HD3 0.07 0.01 -0.00 -0.04 3.22 3.25 3c2bB1 GLN 15 H -0.27 0.05 -0.15 -0.55 8.47 7.55 3c2bB1 GLN 15 HA -0.53 0.08 0.46 -0.75 4.36 3.61 3c2bB1 GLN 15 HB2 -0.22 -0.07 0.16 -0.04 2.15 1.98 3c2bB1 GLN 15 HB3 -0.32 0.13 -0.02 -0.04 2.02 1.76 3c2bB1 GLN 15 HG2 -1.70 0.04 0.05 -0.04 2.40 0.75 3c2bB1 GLN 15 HG3 -1.24 -0.08 0.06 -0.04 2.39 1.09 3c2bB1 GLN 15 HE21 -0.23 0.11 0.06 -0.04 6.97 6.87 3c2bB1 GLN 15 HE22 -1.18 -0.04 0.04 -0.04 7.69 6.47 3c2bB1 ASN 16 H -0.12 0.50 -0.36 -0.55 8.53 8.00 3c2bB1 ASN 16 HA -0.47 0.04 0.35 -0.75 4.76 3.93 3c2bB1 ASN 16 HB2 0.00 -0.00 0.15 -0.04 2.88 2.99 3c2bB1 ASN 16 HB3 0.09 -0.00 -0.08 -0.04 2.79 2.75 3c2bB1 ASN 16 HD21 0.21 0.06 -0.08 -0.04 7.03 7.18 3c2bB1 ASN 16 HD22 0.15 -0.08 -0.06 -0.04 7.74 7.71 3c2bB1 ALA 17 H -0.11 0.27 -0.29 -0.55 8.40 7.72 3c2bB1 ALA 17 HA -0.08 0.05 0.44 -0.75 4.34 4.00 3c2bB1 ALA 17 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 3c2bB1 VAL 18 H -0.11 0.40 -0.28 -0.55 8.24 7.69 3c2bB1 VAL 18 HA -0.02 0.05 0.45 -0.75 4.13 3.86 3c2bB1 VAL 18 HB 0.08 0.19 0.16 -0.04 2.12 2.51 3c2bB1 VAL 18 HG13 0.22 -0.02 -0.15 -0.04 0.97 0.98 3c2bB1 VAL 18 HG23 0.21 0.04 0.01 -0.04 0.95 1.17 3c2bB1 LEU 19 H -0.39 0.50 -0.06 -0.55 8.37 7.87 3c2bB1 LEU 19 HA -0.36 0.01 0.42 -0.75 4.35 3.66 3c2bB1 LEU 19 HB2 -1.23 0.11 0.09 -0.04 1.64 0.57 3c2bB1 LEU 19 HB3 -0.56 -0.01 -0.01 -0.04 1.64 1.02 3c2bB1 LEU 19 HG -0.55 0.07 0.06 -0.04 1.64 1.17 3c2bB1 LEU 19 HD13 -0.92 0.01 -0.03 -0.04 0.93 -0.05 3c2bB1 LEU 19 HD23 -0.91 -0.01 0.00 -0.04 0.89 -0.08 3c2bB1 ASP 20 H -0.51 0.45 -0.37 -0.55 8.40 7.42 3c2bB1 ASP 20 HA 0.09 0.00 0.39 -0.75 4.63 4.35 3c2bB1 ASP 20 HB2 0.00 0.06 0.08 -0.04 2.71 2.81 3c2bB1 ASP 20 HB3 -0.07 0.18 0.14 -0.04 2.70 2.90 3c2bB1 GLN 21 H -0.09 0.46 -0.18 -0.55 8.47 8.11 3c2bB1 GLN 21 HA -0.02 0.01 0.48 -0.75 4.36 4.08 3c2bB1 GLN 21 HB2 -0.04 0.15 0.16 -0.04 2.15 2.39 3c2bB1 GLN 21 HB3 -0.02 -0.07 -0.10 -0.04 2.02 1.79 3c2bB1 GLN 21 HG2 -0.03 0.18 0.09 -0.04 2.40 2.60 3c2bB1 GLN 21 HG3 -0.01 -0.06 -0.05 -0.04 2.39 2.23 3c2bB1 GLN 21 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 3c2bB1 GLN 21 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.60 3c2bB1 ALA 22 H -0.09 0.64 -0.09 -0.55 8.40 8.30 3c2bB1 ALA 22 HA -0.05 -0.03 0.41 -0.75 4.34 3.92 3c2bB1 ALA 22 HB3 -0.12 0.03 0.04 -0.04 1.41 1.32 3c2bB1 LEU 23 H -0.04 0.63 -0.15 -0.55 8.37 8.26 3c2bB1 LEU 23 HA 0.00 0.02 0.41 -0.75 4.35 4.04 3c2bB1 LEU 23 HB2 0.08 0.13 0.13 -0.04 1.64 1.93 3c2bB1 LEU 23 HB3 0.05 -0.07 -0.04 -0.04 1.64 1.54 3c2bB1 LEU 23 HG 0.06 0.11 -0.01 -0.04 1.64 1.76 3c2bB1 LEU 23 HD13 0.28 -0.03 -0.09 -0.04 0.93 1.04 3c2bB1 LEU 23 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 3c2bB1 ARG 24 H 0.01 0.61 -0.14 -0.55 8.46 8.39 3c2bB1 ARG 24 HA 0.01 -0.02 0.45 -0.75 4.34 4.02 3c2bB1 ARG 24 HB2 0.02 -0.05 0.09 -0.04 1.90 1.92 3c2bB1 ARG 24 HB3 0.01 0.22 0.21 -0.04 1.80 2.20 3c2bB1 ARG 24 HG2 -0.00 0.08 -0.10 -0.04 1.67 1.61 3c2bB1 ARG 24 HG3 0.00 -0.09 -0.22 -0.04 1.67 1.32 3c2bB1 ARG 24 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 3c2bB1 ARG 24 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.12 3c2bB1 LEU 25 H -0.01 0.61 -0.23 -0.55 8.37 8.19 3c2bB1 LEU 25 HA -0.00 -0.01 0.39 -0.75 4.35 3.97 3c2bB1 LEU 25 HB2 -0.02 0.19 0.10 -0.04 1.64 1.86 3c2bB1 LEU 25 HB3 -0.01 -0.06 -0.28 -0.04 1.64 1.25 3c2bB1 LEU 25 HG -0.01 0.08 -0.05 -0.04 1.64 1.62 3c2bB1 LEU 25 HD13 -0.02 0.02 -0.22 -0.04 0.93 0.67 3c2bB1 LEU 25 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3c2bB1 LEU 26 H -0.01 0.42 -0.32 -0.55 8.37 7.92 3c2bB1 LEU 26 HA -0.00 0.09 0.29 -0.75 4.35 3.97 3c2bB1 LEU 26 HB2 -0.01 0.10 0.08 -0.04 1.64 1.77 3c2bB1 LEU 26 HB3 0.00 0.09 0.05 -0.04 1.64 1.75 3c2bB1 LEU 26 HG -0.01 -0.04 -0.08 -0.04 1.64 1.47 3c2bB1 LEU 26 HD13 0.00 -0.00 -0.15 -0.04 0.93 0.74 3c2bB1 LEU 26 HD23 0.00 -0.02 -0.18 -0.04 0.89 0.65 3c2bB1 VAL 27 H 0.01 0.59 -0.01 -0.55 8.24 8.27 3c2bB1 VAL 27 HA 0.01 0.03 0.48 -0.75 4.13 3.90 3c2bB1 VAL 27 HB 0.01 0.03 0.14 -0.04 2.12 2.25 3c2bB1 VAL 27 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 3c2bB1 VAL 27 HG23 0.01 0.04 -0.05 -0.04 0.95 0.91 3c2bB1 GLU 28 H 0.00 0.59 -0.14 -0.55 8.60 8.50 3c2bB1 GLU 28 HA 0.00 0.04 0.46 -0.75 4.29 4.04 3c2bB1 GLU 28 HB2 0.00 0.09 0.17 -0.04 2.09 2.31 3c2bB1 GLU 28 HB3 0.00 -0.07 0.01 -0.04 1.99 1.90 3c2bB1 GLU 28 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 3c2bB1 GLU 28 HG3 0.01 0.02 0.07 -0.04 2.34 2.39 3c2bB1 GLY 29 H 0.00 0.75 0.08 -0.55 8.43 8.71 3c2bB1 GLY 29 HA2 0.00 0.14 0.69 -0.51 4.01 4.33 3c2bB1 GLY 29 HA3 -0.00 -0.10 0.33 -0.51 4.01 3.73 3c2bB1 GLY 30 H 0.00 0.40 -0.25 -0.55 8.43 8.04 3c2bB1 GLY 30 HA2 0.00 0.21 0.38 -0.51 4.01 4.09 3c2bB1 GLY 30 HA3 0.00 -0.02 0.40 -0.51 4.01 3.88 3c2bB1 GLU 31 H 0.00 0.17 0.18 -0.55 8.60 8.40 3c2bB1 GLU 31 HA -0.00 0.07 0.42 -0.75 4.29 4.02 3c2bB1 GLU 31 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 3c2bB1 GLU 31 HB3 0.00 -0.00 0.09 -0.04 1.99 2.04 3c2bB1 GLU 31 HG2 0.00 0.03 -0.11 -0.04 2.34 2.22 3c2bB1 GLU 31 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 3c2bB1 LYS 32 H 0.00 0.13 -0.08 -0.55 8.42 7.91 3c2bB1 LYS 32 HA 0.00 0.01 0.39 -0.75 4.32 3.97 3c2bB1 LYS 32 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 3c2bB1 LYS 32 HB3 0.00 0.14 0.03 -0.04 1.79 1.92 3c2bB1 LYS 32 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.33 3c2bB1 LYS 32 HG3 0.00 -0.04 0.04 -0.04 1.46 1.43 3c2bB1 LYS 32 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 3c2bB1 LYS 32 HD3 0.00 0.05 -0.01 -0.04 1.68 1.67 3c2bB1 LYS 32 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 3c2bB1 LYS 32 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 3c2bB1 ALA 33 H -0.00 0.38 -0.44 -0.55 8.40 7.80 3c2bB1 ALA 33 HA -0.00 -0.02 0.40 -0.75 4.34 3.97 3c2bB1 ALA 33 HB3 -0.00 0.05 -0.05 -0.04 1.41 1.37 3c2bB1 LEU 34 H -0.01 0.31 -0.30 -0.55 8.37 7.82 3c2bB1 LEU 34 HA -0.02 0.02 0.50 -0.75 4.35 4.11 3c2bB1 LEU 34 HB2 -0.01 0.05 -0.03 -0.04 1.64 1.60 3c2bB1 LEU 34 HB3 -0.01 0.04 0.17 -0.04 1.64 1.80 3c2bB1 LEU 34 HG -0.02 -0.09 -0.12 -0.04 1.64 1.37 3c2bB1 LEU 34 HD13 -0.04 0.04 -0.06 -0.04 0.93 0.83 3c2bB1 LEU 34 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 3c2bB1 THR 35 H -0.01 0.40 0.23 -0.55 8.28 8.36 3c2bB1 THR 35 HA -0.01 0.21 0.73 -0.75 4.39 4.57 3c2bB1 THR 35 HB 0.00 -0.11 0.16 -0.04 4.32 4.34 3c2bB1 THR 35 HG23 0.00 0.09 -0.19 -0.04 1.22 1.08 3c2bB1 THR 36 H -0.01 0.21 0.15 -0.55 8.28 8.08 3c2bB1 THR 36 HA -0.08 0.14 0.41 -0.75 4.39 4.11 3c2bB1 THR 36 HB -0.17 0.07 0.09 -0.04 4.32 4.27 3c2bB1 THR 36 HG23 0.06 0.00 0.11 -0.04 1.22 1.35 3c2bB1 SER 37 H -0.01 0.09 -0.15 -0.55 8.46 7.85 3c2bB1 SER 37 HA -0.01 0.08 0.41 -0.75 4.49 4.21 3c2bB1 SER 37 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 3c2bB1 SER 37 HB3 0.00 0.10 -0.08 -0.04 3.93 3.92 3c2bB1 GLY 38 H -0.01 0.07 -0.07 -0.55 8.43 7.88 3c2bB1 GLY 38 HA2 -0.01 0.06 0.51 -0.51 4.01 4.06 3c2bB1 GLY 38 HA3 -0.01 0.23 0.35 -0.51 4.01 4.07 3c2bB1 LEU 39 H -0.02 0.50 -0.29 -0.55 8.37 8.00 3c2bB1 LEU 39 HA -0.02 0.08 0.48 -0.75 4.35 4.14 3c2bB1 LEU 39 HB2 -0.03 0.06 0.04 -0.04 1.64 1.67 3c2bB1 LEU 39 HB3 -0.03 0.02 0.09 -0.04 1.64 1.68 3c2bB1 LEU 39 HG 0.01 -0.04 -0.22 -0.04 1.64 1.36 3c2bB1 LEU 39 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 3c2bB1 LEU 39 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.73 3c2bB1 ALA 40 H -0.03 0.68 0.04 -0.55 8.40 8.54 3c2bB1 ALA 40 HA -0.03 0.01 0.41 -0.75 4.34 3.98 3c2bB1 ALA 40 HB3 -0.04 0.00 0.13 -0.04 1.41 1.47 3c2bB1 ARG 41 H -0.01 0.48 -0.31 -0.55 8.46 8.06 3c2bB1 ARG 41 HA -0.01 0.01 0.43 -0.75 4.34 4.02 3c2bB1 ARG 41 HB2 -0.01 0.09 0.18 -0.04 1.90 2.12 3c2bB1 ARG 41 HB3 -0.00 0.00 -0.02 -0.04 1.80 1.74 3c2bB1 ARG 41 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.61 3c2bB1 ARG 41 HG3 -0.01 -0.08 -0.01 -0.04 1.67 1.53 3c2bB1 ARG 41 HD2 -0.00 0.05 -0.23 -0.04 3.22 2.99 3c2bB1 ARG 41 HD3 -0.00 -0.00 -0.05 -0.04 3.22 3.13 3c2bB1 ALA 42 H -0.01 0.59 -0.01 -0.55 8.40 8.43 3c2bB1 ALA 42 HA -0.00 0.03 0.43 -0.75 4.34 4.04 3c2bB1 ALA 42 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.46 3c2bB1 ALA 43 H 0.00 0.50 -0.25 -0.55 8.40 8.10 3c2bB1 ALA 43 HA 0.01 0.13 0.53 -0.75 4.34 4.25 3c2bB1 ALA 43 HB3 0.03 -0.02 0.02 -0.04 1.41 1.41 3c2bB1 ASN 44 H 0.01 0.27 -0.47 -0.55 8.53 7.79 3c2bB1 ASN 44 HA 0.00 0.06 0.33 -0.75 4.76 4.40 3c2bB1 ASN 44 HB2 0.02 0.08 -0.12 -0.04 2.88 2.82 3c2bB1 ASN 44 HB3 0.01 -0.10 0.18 -0.04 2.79 2.84 3c2bB1 ASN 44 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.97 3c2bB1 ASN 44 HD22 0.01 -0.05 -0.04 -0.04 7.74 7.61 3c2bB1 CYS 45 H -0.00 0.47 -0.02 -0.55 8.50 8.40 3c2bB1 CYS 45 HA -0.01 0.00 0.73 -0.75 4.58 4.54 3c2bB1 CYS 45 HB2 0.06 0.11 -0.25 -0.04 2.97 2.85 3c2bB1 CYS 45 HB3 -0.01 0.00 -0.10 -0.04 2.97 2.81 3c2bB1 SER 46 H -0.12 0.14 0.12 -0.55 8.46 8.06 3c2bB1 SER 46 HA -0.06 0.16 0.40 -0.75 4.49 4.23 3c2bB1 SER 46 HB2 -0.07 -0.01 0.16 -0.04 3.95 3.99 3c2bB1 SER 46 HB3 -0.08 0.16 0.14 -0.04 3.93 4.10 3c2bB1 LYS 47 H -0.03 0.22 0.21 -0.55 8.42 8.25 3c2bB1 LYS 47 HA -0.11 0.15 0.52 -0.75 4.32 4.13 3c2bB1 LYS 47 HB2 0.05 -0.01 0.16 -0.04 1.87 2.02 3c2bB1 LYS 47 HB3 0.21 0.03 -0.01 -0.04 1.79 1.97 3c2bB1 LYS 47 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.35 3c2bB1 LYS 47 HG3 -0.00 0.05 0.06 -0.04 1.46 1.53 3c2bB1 LYS 47 HD2 0.04 0.00 -0.01 -0.04 1.69 1.68 3c2bB1 LYS 47 HD3 0.07 0.03 0.01 -0.04 1.68 1.75 3c2bB1 LYS 47 HE2 0.37 0.00 -0.03 -0.04 2.99 3.29 3c2bB1 LYS 47 HE3 0.12 -0.09 -0.05 -0.04 2.99 2.93 3c2bB1 GLU 48 H -0.04 0.03 -0.26 -0.55 8.60 7.79 3c2bB1 GLU 48 HA 0.13 0.11 0.20 -0.75 4.29 3.97 3c2bB1 GLU 48 HB2 -0.07 -0.06 0.07 -0.04 2.09 1.99 3c2bB1 GLU 48 HB3 -0.09 0.08 -0.07 -0.04 1.99 1.87 3c2bB1 GLU 48 HG2 -0.04 0.07 0.00 -0.04 2.34 2.33 3c2bB1 GLU 48 HG3 -0.01 0.04 0.00 -0.04 2.34 2.33 3c2bB1 SER 49 H -0.31 0.13 -0.23 -0.55 8.46 7.51 3c2bB1 SER 49 HA -0.67 0.11 0.52 -0.75 4.49 3.70 3c2bB1 SER 49 HB2 -2.15 0.04 0.01 -0.04 3.95 1.81 3c2bB1 SER 49 HB3 -0.67 0.00 0.08 -0.04 3.93 3.30 3c2bB1 LEU 50 H -0.37 0.35 -0.28 -0.55 8.37 7.52 3c2bB1 LEU 50 HA -0.20 0.05 0.37 -0.75 4.35 3.82 3c2bB1 LEU 50 HB2 -0.35 0.18 0.14 -0.04 1.64 1.57 3c2bB1 LEU 50 HB3 -0.07 -0.00 -0.01 -0.04 1.64 1.52 3c2bB1 LEU 50 HG -0.16 0.09 -0.04 -0.04 1.64 1.50 3c2bB1 LEU 50 HD13 -0.10 -0.03 -0.03 -0.04 0.93 0.73 3c2bB1 LEU 50 HD23 0.23 -0.00 -0.09 -0.04 0.89 0.99 3c2bB1 TYR 51 H -0.15 0.30 -0.26 -0.55 8.29 7.63 3c2bB1 TYR 51 HA 0.00 0.26 0.38 -0.75 4.56 4.45 3c2bB1 TYR 51 HB2 -0.10 0.10 0.07 -0.04 3.06 3.10 3c2bB1 TYR 51 HB3 -0.04 -0.04 -0.04 -0.04 2.98 2.82 3c2bB1 TYR 51 HD2 -0.03 -0.00 -0.20 -0.04 7.15 6.88 3c2bB1 TYR 51 HE2 -0.01 -0.08 -0.06 -0.04 6.85 6.66 3c2bB1 LYS 52 H -0.19 0.22 -0.31 -0.55 8.42 7.59 3c2bB1 LYS 52 HA 0.02 0.14 0.77 -0.75 4.32 4.49 3c2bB1 LYS 52 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.89 3c2bB1 LYS 52 HB3 -0.09 0.00 0.07 -0.04 1.79 1.73 3c2bB1 LYS 52 HG2 -0.52 0.08 0.15 -0.04 1.46 1.12 3c2bB1 LYS 52 HG3 -0.08 0.01 -0.13 -0.04 1.46 1.22 3c2bB1 LYS 52 HD2 -0.09 -0.00 -0.01 -0.04 1.69 1.54 3c2bB1 LYS 52 HD3 -0.24 -0.08 -0.03 -0.04 1.68 1.29 3c2bB1 LYS 52 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.85 3c2bB1 LYS 52 HE3 0.02 0.03 -0.03 -0.04 2.99 2.98 3c2bB1 TRP 53 H -0.26 0.46 -0.08 -0.55 7.97 7.55 3c2bB1 TRP 53 HA -0.20 0.06 0.49 -0.75 4.62 4.22 3c2bB1 TRP 53 HB2 -1.22 0.06 0.16 -0.04 3.23 2.20 3c2bB1 TRP 53 HB3 -1.24 -0.03 -0.00 -0.04 3.23 1.91 3c2bB1 TRP 53 HD1 -0.13 0.04 -0.08 -0.04 7.22 7.01 3c2bB1 TRP 53 HE1 -0.07 -0.02 -0.01 -0.04 10.20 10.06 3c2bB1 TRP 53 HE3 -0.46 0.05 -0.09 -0.04 7.59 7.05 3c2bB1 TRP 53 HZ2 -0.05 -0.00 -0.02 -0.04 7.44 7.32 3c2bB1 TRP 53 HZ3 -0.05 0.04 -0.09 -0.04 7.13 6.98 3c2bB1 TRP 53 HH2 -0.05 0.02 -0.07 -0.04 7.19 7.05 3c2bB1 PHE 54 H -0.02 0.33 -0.09 -0.55 8.34 8.01 3c2bB1 PHE 54 HA 0.15 0.19 0.68 -0.75 4.62 4.89 3c2bB1 PHE 54 HB2 0.04 0.16 -0.08 -0.04 3.15 3.23 3c2bB1 PHE 54 HB3 0.05 -0.07 -0.34 -0.04 3.06 2.66 3c2bB1 PHE 54 HD2 0.05 0.07 -0.11 -0.04 7.28 7.25 3c2bB1 PHE 54 HE2 -0.21 -0.03 -0.06 -0.04 7.38 7.04 3c2bB1 PHE 54 HZ -0.19 -0.00 -0.00 -0.04 7.32 7.08 3c2bB1 GLY 55 H 0.14 0.09 -0.23 -0.55 8.43 7.89 3c2bB1 GLY 55 HA2 0.14 0.22 0.38 -0.51 4.01 4.24 3c2bB1 GLY 55 HA3 0.14 -0.03 0.67 -0.51 4.01 4.28 3c2bB1 ASP 56 H 0.12 0.07 0.14 -0.55 8.40 8.19 3c2bB1 ASP 56 HA 0.22 0.15 0.37 -0.75 4.63 4.61 3c2bB1 ASP 56 HB2 0.09 -0.20 0.26 -0.04 2.71 2.82 3c2bB1 ASP 56 HB3 0.10 0.11 0.15 -0.04 2.70 3.02 3c2bB1 ARG 57 H 0.09 0.15 0.17 -0.55 8.46 8.31 3c2bB1 ARG 57 HA 0.03 0.14 0.37 -0.75 4.34 4.13 3c2bB1 ARG 57 HB2 0.05 0.03 0.13 -0.04 1.90 2.06 3c2bB1 ARG 57 HB3 0.05 -0.04 0.17 -0.04 1.80 1.93 3c2bB1 ARG 57 HG2 0.02 0.03 -0.01 -0.04 1.67 1.67 3c2bB1 ARG 57 HG3 0.02 -0.02 -0.24 -0.04 1.67 1.39 3c2bB1 ARG 57 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 3c2bB1 ARG 57 HD3 0.01 -0.04 0.03 -0.04 3.22 3.19 3c2bB1 ASP 58 H 0.05 0.04 -0.08 -0.55 8.40 7.87 3c2bB1 ASP 58 HA 0.03 0.09 0.42 -0.75 4.63 4.42 3c2bB1 ASP 58 HB2 0.05 -0.02 0.05 -0.04 2.71 2.75 3c2bB1 ASP 58 HB3 0.04 0.08 -0.01 -0.04 2.70 2.77 3c2bB1 GLY 59 H 0.08 0.03 -0.39 -0.55 8.43 7.61 3c2bB1 GLY 59 HA2 0.10 0.00 0.46 -0.51 4.01 4.05 3c2bB1 GLY 59 HA3 0.14 0.54 0.34 -0.51 4.01 4.52 3c2bB1 LEU 60 H 0.05 0.23 -0.41 -0.55 8.37 7.70 3c2bB1 LEU 60 HA -0.28 0.04 0.39 -0.75 4.35 3.75 3c2bB1 LEU 60 HB2 0.01 0.03 -0.02 -0.04 1.64 1.62 3c2bB1 LEU 60 HB3 -0.03 0.08 0.11 -0.04 1.64 1.77 3c2bB1 LEU 60 HG -0.15 0.06 -0.40 -0.04 1.64 1.10 3c2bB1 LEU 60 HD13 -0.44 -0.01 -0.06 -0.04 0.93 0.38 3c2bB1 LEU 60 HD23 -0.06 -0.02 -0.12 -0.04 0.89 0.65 3c2bB1 LEU 61 H -0.02 0.43 -0.04 -0.55 8.37 8.20 3c2bB1 LEU 61 HA -0.04 0.06 0.44 -0.75 4.35 4.05 3c2bB1 LEU 61 HB2 0.00 -0.01 0.15 -0.04 1.64 1.74 3c2bB1 LEU 61 HB3 -0.00 -0.02 0.00 -0.04 1.64 1.58 3c2bB1 LEU 61 HG -0.01 0.12 0.05 -0.04 1.64 1.76 3c2bB1 LEU 61 HD13 0.00 -0.04 -0.03 -0.04 0.93 0.83 3c2bB1 LEU 61 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 3c2bB1 ALA 62 H 0.02 0.53 -0.11 -0.55 8.40 8.29 3c2bB1 ALA 62 HA 0.03 -0.04 0.42 -0.75 4.34 4.01 3c2bB1 ALA 62 HB3 0.06 0.00 0.08 -0.04 1.41 1.51 3c2bB1 ALA 63 H 0.01 0.57 -0.21 -0.55 8.40 8.22 3c2bB1 ALA 63 HA 0.23 -0.05 0.27 -0.75 4.34 4.03 3c2bB1 ALA 63 HB3 -0.27 0.02 0.14 -0.04 1.41 1.26 3c2bB1 ILE 65 HA 0.04 -0.13 0.34 -0.75 4.18 3.68 3c2bB1 ILE 65 HB 0.04 0.14 0.08 -0.04 1.89 2.10 3c2bB1 ILE 65 HG12 0.02 -0.06 0.01 -0.04 1.49 1.42 3c2bB1 ILE 65 HG13 0.02 0.09 0.10 -0.04 1.21 1.38 3c2bB1 ILE 65 HG23 0.03 -0.03 -0.28 -0.04 0.93 0.61 3c2bB1 ILE 65 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.67 3c2bB1 THR 66 H 0.10 0.66 -0.41 -0.55 8.28 8.08 3c2bB1 THR 66 HA 0.07 -0.01 0.55 -0.75 4.39 4.24 3c2bB1 THR 66 HB 0.08 -0.08 0.10 -0.04 4.32 4.37 3c2bB1 THR 66 HG23 0.11 0.04 -0.04 -0.04 1.22 1.29 3c2bB1 PHE 67 H 0.25 0.96 0.35 -0.55 8.34 9.35 3c2bB1 PHE 67 HA 0.11 0.02 0.45 -0.75 4.62 4.44 3c2bB1 PHE 67 HB2 -0.06 0.00 0.10 -0.04 3.15 3.15 3c2bB1 PHE 67 HB3 -0.06 0.04 -0.00 -0.04 3.06 2.99 3c2bB1 PHE 67 HD2 0.01 0.02 -0.12 -0.04 7.28 7.14 3c2bB1 PHE 67 HE2 -0.01 -0.03 -0.09 -0.04 7.38 7.21 3c2bB1 PHE 67 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.17 3c2bB1 GLN 68 H 0.09 0.21 -0.22 -0.55 8.47 7.99 3c2bB1 GLN 68 HA -0.28 0.01 0.36 -0.75 4.36 3.69 3c2bB1 GLN 68 HB2 0.02 -0.03 0.05 -0.04 2.15 2.15 3c2bB1 GLN 68 HB3 -0.00 0.15 0.09 -0.04 2.02 2.22 3c2bB1 GLN 68 HG2 -0.01 -0.02 -0.03 -0.04 2.40 2.30 3c2bB1 GLN 68 HG3 -0.05 0.02 -0.04 -0.04 2.39 2.28 3c2bB1 GLN 68 HE21 -0.05 -0.02 0.01 -0.04 6.97 6.88 3c2bB1 GLN 68 HE22 -0.05 0.02 0.01 -0.04 7.69 7.63 3c2bB1 GLN 69 H -0.02 0.41 -0.41 -0.55 8.47 7.91 3c2bB1 GLN 69 HA -0.04 -0.05 0.43 -0.75 4.36 3.95 3c2bB1 GLN 69 HB2 0.01 0.33 0.25 -0.04 2.15 2.70 3c2bB1 GLN 69 HB3 -0.01 -0.13 -0.05 -0.04 2.02 1.79 3c2bB1 GLN 69 HG2 0.02 0.14 0.03 -0.04 2.40 2.55 3c2bB1 GLN 69 HG3 0.01 -0.14 0.06 -0.04 2.39 2.28 3c2bB1 GLN 69 HE21 0.00 0.15 -0.02 -0.04 6.97 7.07 3c2bB1 GLN 69 HE22 0.01 0.30 0.01 -0.04 7.69 7.96 3c2bB1 SER 70 H -0.07 0.53 -0.02 -0.55 8.46 8.36 3c2bB1 SER 70 HA -0.05 -0.05 0.39 -0.75 4.49 4.03 3c2bB1 SER 70 HB2 -0.29 0.10 0.04 -0.04 3.95 3.76 3c2bB1 SER 70 HB3 -0.06 -0.09 0.05 -0.04 3.93 3.80 3c2bB1 LYS 71 H -0.19 0.32 -0.58 -0.55 8.42 7.41 3c2bB1 LYS 71 HA -0.11 0.06 0.44 -0.75 4.32 3.95 3c2bB1 LYS 71 HB2 -0.13 0.10 0.03 -0.04 1.87 1.82 3c2bB1 LYS 71 HB3 -0.11 -0.06 0.08 -0.04 1.79 1.66 3c2bB1 LYS 71 HG2 -0.24 -0.05 -0.04 -0.04 1.46 1.10 3c2bB1 LYS 71 HG3 -0.41 0.10 -0.01 -0.04 1.46 1.10 3c2bB1 LYS 71 HD2 -0.17 0.04 0.03 -0.04 1.69 1.54 3c2bB1 LYS 71 HD3 -0.12 -0.04 0.00 -0.04 1.68 1.48 3c2bB1 LYS 71 HE2 -0.13 -0.02 -0.04 -0.04 2.99 2.76 3c2bB1 LYS 71 HE3 -0.50 0.02 -0.08 -0.04 2.99 2.38 3c2bB1 VAL 72 H -0.07 0.55 -0.19 -0.55 8.24 7.97 3c2bB1 VAL 72 HA -0.06 0.07 0.36 -0.75 4.13 3.76 3c2bB1 VAL 72 HB -0.03 0.10 0.08 -0.04 2.12 2.22 3c2bB1 VAL 72 HG13 -0.03 -0.05 -0.09 -0.04 0.97 0.77 3c2bB1 VAL 72 HG23 -0.05 -0.00 0.05 -0.04 0.95 0.91 3c2bB1 ASP 80 HA 0.01 -0.04 0.20 -0.75 4.63 4.05 3c2bB1 ASP 80 HB2 0.01 -0.09 0.08 -0.04 2.71 2.68 3c2bB1 ASP 80 HB3 0.01 -0.01 -0.09 -0.04 2.70 2.57 3c2bB1 ARG 81 H 0.03 0.13 0.10 -0.55 8.46 8.17 3c2bB1 ARG 81 HA 0.05 0.14 0.83 -0.75 4.34 4.60 3c2bB1 ARG 81 HB2 0.02 -0.03 0.08 -0.04 1.90 1.93 3c2bB1 ARG 81 HB3 0.03 0.05 0.03 -0.04 1.80 1.87 3c2bB1 ARG 81 HG2 -0.00 0.03 -0.01 -0.04 1.67 1.65 3c2bB1 ARG 81 HG3 0.01 -0.01 -0.21 -0.04 1.67 1.42 3c2bB1 ARG 81 HD2 -0.02 -0.00 -0.08 -0.04 3.22 3.08 3c2bB1 ARG 81 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 3c2bB1 VAL 82 H 0.12 0.17 0.15 -0.55 8.24 8.13 3c2bB1 VAL 82 HA 0.08 0.18 0.87 -0.75 4.13 4.50 3c2bB1 VAL 82 HB 0.05 -0.04 0.03 -0.04 2.12 2.11 3c2bB1 VAL 82 HG13 0.17 0.02 -0.20 -0.04 0.97 0.93 3c2bB1 VAL 82 HG23 0.17 0.00 -0.10 -0.04 0.95 0.98 3c2bB1 SER 83 H 0.02 0.06 0.15 -0.55 8.46 8.15 3c2bB1 SER 83 HA 0.16 0.26 0.85 -0.75 4.49 5.01 3c2bB1 SER 83 HB2 -0.01 0.02 0.20 -0.04 3.95 4.12 3c2bB1 SER 83 HB3 0.03 0.11 0.14 -0.04 3.93 4.16 3c2bB1 ALA 84 H -0.16 0.22 0.13 -0.55 8.40 8.05 3c2bB1 ALA 84 HA -0.90 0.09 0.54 -0.75 4.34 3.32 3c2bB1 ALA 84 HB3 -0.41 0.06 0.06 -0.04 1.41 1.08 3c2bB1 PRO 85 HA -0.09 0.10 0.55 -0.51 4.44 4.49 3c2bB1 PRO 85 HB2 -0.07 -0.01 -0.04 -0.04 2.28 2.13 3c2bB1 PRO 85 HB3 -0.05 0.08 0.05 -0.04 2.02 2.05 3c2bB1 PRO 85 HG2 -0.04 0.08 0.06 -0.04 2.03 2.09 3c2bB1 PRO 85 HG3 -0.05 0.12 0.06 -0.04 2.03 2.12 3c2bB1 PRO 85 HD2 -0.09 -0.03 0.12 -0.04 3.68 3.64 3c2bB1 PRO 85 HD3 -0.11 0.22 0.08 -0.04 3.65 3.81 3c2bB1 GLN 86 H -0.12 0.07 -0.32 -0.55 8.47 7.56 3c2bB1 GLN 86 HA -0.25 0.09 0.51 -0.75 4.36 3.95 3c2bB1 GLN 86 HB2 -0.09 0.00 0.13 -0.04 2.15 2.16 3c2bB1 GLN 86 HB3 -0.26 0.07 -0.07 -0.04 2.02 1.72 3c2bB1 GLN 86 HG2 -0.14 0.06 0.04 -0.04 2.40 2.31 3c2bB1 GLN 86 HG3 -0.08 -0.04 0.05 -0.04 2.39 2.28 3c2bB1 GLN 86 HE21 0.02 0.10 0.03 -0.04 6.97 7.09 3c2bB1 GLN 86 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.67 3c2bB1 LEU 87 H -0.15 0.58 -0.17 -0.55 8.37 8.07 3c2bB1 LEU 87 HA 0.01 0.02 0.43 -0.75 4.35 4.05 3c2bB1 LEU 87 HB2 -0.05 0.04 0.06 -0.04 1.64 1.65 3c2bB1 LEU 87 HB3 -0.22 0.12 0.18 -0.04 1.64 1.67 3c2bB1 LEU 87 HG -0.01 -0.00 -0.27 -0.04 1.64 1.31 3c2bB1 LEU 87 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 3c2bB1 LEU 87 HD23 0.05 0.00 -0.06 -0.04 0.89 0.84 3c2bB1 ALA 88 H -0.12 0.60 -0.09 -0.55 8.40 8.24 3c2bB1 ALA 88 HA -0.00 0.02 0.30 -0.75 4.34 3.91 3c2bB1 ALA 88 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 3c2bB1 ASP 89 H -0.08 0.48 -0.25 -0.55 8.40 8.01 3c2bB1 ASP 89 HA 0.02 0.00 0.40 -0.75 4.63 4.29 3c2bB1 ASP 89 HB2 -0.06 0.05 0.12 -0.04 2.71 2.78 3c2bB1 ASP 89 HB3 -0.17 0.06 0.15 -0.04 2.70 2.71 3c2bB1 HIS 90 H -0.11 0.78 -0.03 -0.55 8.41 8.51 3c2bB1 HIS 90 HA 0.05 0.01 0.58 -0.75 4.63 4.51 3c2bB1 HIS 90 HB2 0.02 0.11 0.14 -0.04 3.26 3.49 3c2bB1 HIS 90 HB3 0.03 -0.05 -0.03 -0.04 3.20 3.11 3c2bB1 HIS 90 HD2 0.03 -0.04 -0.01 -0.04 6.97 6.91 3c2bB1 HIS 90 HE1 0.01 0.00 -0.06 -0.04 7.75 7.67 3c2bB1 LEU 91 H 0.10 0.68 -0.14 -0.55 8.37 8.47 3c2bB1 LEU 91 HA 0.18 -0.01 0.44 -0.75 4.35 4.21 3c2bB1 LEU 91 HB2 0.05 0.18 0.14 -0.04 1.64 1.96 3c2bB1 LEU 91 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 3c2bB1 LEU 91 HG -0.01 0.09 0.00 -0.04 1.64 1.68 3c2bB1 LEU 91 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.74 3c2bB1 LEU 91 HD23 -0.48 -0.02 -0.07 -0.04 0.89 0.28 3c2bB1 GLU 92 H 0.13 0.51 -0.14 -0.55 8.60 8.55 3c2bB1 GLU 92 HA 0.17 0.07 0.45 -0.75 4.29 4.22 3c2bB1 GLU 92 HB2 0.09 0.10 0.15 -0.04 2.09 2.39 3c2bB1 GLU 92 HB3 0.10 -0.08 -0.04 -0.04 1.99 1.92 3c2bB1 GLU 92 HG2 0.10 0.01 -0.12 -0.04 2.34 2.29 3c2bB1 GLU 92 HG3 0.10 0.16 0.04 -0.04 2.34 2.60 3c2bB1 VAL 93 H 0.15 0.50 -0.20 -0.55 8.24 8.14 3c2bB1 VAL 93 HA 0.10 -0.01 0.39 -0.75 4.13 3.85 3c2bB1 VAL 93 HB 0.14 0.09 0.19 -0.04 2.12 2.50 3c2bB1 VAL 93 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.87 3c2bB1 VAL 93 HG23 0.08 0.05 0.05 -0.04 0.95 1.10 3c2bB1 PHE 94 H 0.26 0.72 -0.08 -0.55 8.34 8.69 3c2bB1 PHE 94 HA 0.00 -0.00 0.44 -0.75 4.62 4.30 3c2bB1 PHE 94 HB2 0.04 0.03 0.08 -0.04 3.15 3.26 3c2bB1 PHE 94 HB3 0.13 0.15 0.13 -0.04 3.06 3.43 3c2bB1 PHE 94 HD2 -0.09 0.05 -0.15 -0.04 7.28 7.04 3c2bB1 PHE 94 HE2 -0.07 0.07 -0.01 -0.04 7.38 7.33 3c2bB1 PHE 94 HZ 0.15 -0.02 -0.09 -0.04 7.32 7.32 3c2bB1 ALA 95 H 0.20 0.50 -0.25 -0.55 8.40 8.31 3c2bB1 ALA 95 HA -0.27 -0.01 0.37 -0.75 4.34 3.68 3c2bB1 ALA 95 HB3 -0.08 0.02 0.14 -0.04 1.41 1.45 3c2bB1 HIS 96 H 0.07 0.56 -0.09 -0.55 8.41 8.40 3c2bB1 HIS 96 HA -0.10 0.00 0.37 -0.75 4.63 4.14 3c2bB1 HIS 96 HB2 0.01 0.08 0.11 -0.04 3.26 3.42 3c2bB1 HIS 96 HB3 -0.01 0.10 0.10 -0.04 3.20 3.35 3c2bB1 HIS 96 HD2 0.04 0.02 -0.04 -0.04 6.97 6.95 3c2bB1 HIS 96 HE1 0.11 0.02 -0.03 -0.04 7.75 7.81 3c2bB1 ASP 97 H -0.06 0.63 -0.11 -0.55 8.40 8.30 3c2bB1 ASP 97 HA -0.08 -0.01 0.45 -0.75 4.63 4.24 3c2bB1 ASP 97 HB2 -0.24 0.13 0.17 -0.04 2.71 2.73 3c2bB1 ASP 97 HB3 -0.17 -0.05 -0.04 -0.04 2.70 2.40 3c2bB1 LEU 98 H -0.50 0.72 -0.03 -0.55 8.37 8.01 3c2bB1 LEU 98 HA -0.35 -0.03 0.52 -0.75 4.35 3.74 3c2bB1 LEU 98 HB2 -0.86 -0.00 0.11 -0.04 1.64 0.85 3c2bB1 LEU 98 HB3 -0.52 0.17 0.18 -0.04 1.64 1.43 3c2bB1 LEU 98 HG -0.44 0.00 -0.30 -0.04 1.64 0.86 3c2bB1 LEU 98 HD13 -0.14 -0.03 0.01 -0.04 0.93 0.74 3c2bB1 LEU 98 HD23 -0.59 -0.01 -0.02 -0.04 0.89 0.23 3c2bB1 LEU 99 H -0.37 0.60 -0.09 -0.55 8.37 7.96 3c2bB1 LEU 99 HA -0.50 -0.01 0.37 -0.75 4.35 3.46 3c2bB1 LEU 99 HB2 -0.75 0.10 0.16 -0.04 1.64 1.11 3c2bB1 LEU 99 HB3 -2.00 -0.07 0.02 -0.04 1.64 -0.45 3c2bB1 LEU 99 HG -0.49 0.06 0.03 -0.04 1.64 1.21 3c2bB1 LEU 99 HD13 -0.44 -0.01 -0.04 -0.04 0.93 0.40 3c2bB1 LEU 99 HD23 -0.52 0.02 -0.05 -0.04 0.89 0.30 3c2bB1 ASP 100 H -0.10 0.52 -0.18 -0.55 8.40 8.09 3c2bB1 ASP 100 HA 0.23 -0.01 0.41 -0.75 4.63 4.51 3c2bB1 ASP 100 HB2 0.00 0.15 0.20 -0.04 2.71 3.03 3c2bB1 ASP 100 HB3 0.03 -0.05 -0.05 -0.04 2.70 2.59 3c2bB1 VAL 101 H -0.12 0.58 -0.07 -0.55 8.24 8.08 3c2bB1 VAL 101 HA -0.06 -0.03 0.58 -0.75 4.13 3.88 3c2bB1 VAL 101 HB -0.15 0.13 0.22 -0.04 2.12 2.28 3c2bB1 VAL 101 HG13 -0.07 -0.03 -0.10 -0.04 0.97 0.72 3c2bB1 VAL 101 HG23 -0.10 0.03 0.06 -0.04 0.95 0.90 3c2bB1 LEU 102 H -0.20 0.57 -0.05 -0.55 8.37 8.15 3c2bB1 LEU 102 HA -0.21 0.00 0.36 -0.75 4.35 3.74 3c2bB1 LEU 102 HB2 -0.29 0.06 0.09 -0.04 1.64 1.46 3c2bB1 LEU 102 HB3 -0.48 -0.01 0.02 -0.04 1.64 1.13 3c2bB1 LEU 102 HG -0.30 0.15 0.03 -0.04 1.64 1.49 3c2bB1 LEU 102 HD13 -0.39 -0.03 -0.06 -0.04 0.93 0.41 3c2bB1 LEU 102 HD23 -0.51 -0.02 -0.05 -0.04 0.89 0.27 3c2bB1 ALA 103 H -0.04 0.51 -0.19 -0.55 8.40 8.13 3c2bB1 ALA 103 HA 0.07 0.11 0.53 -0.75 4.34 4.30 3c2bB1 ALA 103 HB3 0.25 -0.03 0.09 -0.04 1.41 1.69 3c2bB1 GLY 104 H 0.00 0.32 -0.59 -0.55 8.43 7.61 3c2bB1 GLY 104 HA2 0.03 0.04 0.41 -0.51 4.01 3.97 3c2bB1 GLY 104 HA3 0.01 -0.00 0.35 -0.51 4.01 3.86 3c2bB1 ASP 105 H 0.01 0.13 0.20 -0.55 8.40 8.19 3c2bB1 ASP 105 HA 0.02 0.19 0.37 -0.75 4.63 4.45 3c2bB1 ASP 105 HB2 0.01 0.05 0.10 -0.04 2.71 2.83 3c2bB1 ASP 105 HB3 0.01 0.08 0.13 -0.04 2.70 2.88 3c2bB1 VAL 106 H 0.01 0.08 -0.09 -0.55 8.24 7.69 3c2bB1 VAL 106 HA 0.02 0.10 0.47 -0.75 4.13 3.96 3c2bB1 VAL 106 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 3c2bB1 VAL 106 HG13 0.02 0.01 -0.13 -0.04 0.97 0.82 3c2bB1 VAL 106 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 3c2bB1 SER 107 H 0.01 0.13 -0.13 -0.55 8.46 7.92 3c2bB1 SER 107 HA 0.03 -0.00 0.51 -0.75 4.49 4.27 3c2bB1 SER 107 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.93 3c2bB1 SER 107 HB3 0.00 0.30 0.16 -0.04 3.93 4.35 3c2bB1 LEU 108 H 0.04 0.54 -0.16 -0.55 8.37 8.24 3c2bB1 LEU 108 HA 0.08 0.06 0.48 -0.75 4.35 4.22 3c2bB1 LEU 108 HB2 0.04 -0.02 0.11 -0.04 1.64 1.73 3c2bB1 LEU 108 HB3 0.04 -0.03 0.03 -0.04 1.64 1.64 3c2bB1 LEU 108 HG 0.07 0.17 -0.00 -0.04 1.64 1.83 3c2bB1 LEU 108 HD13 0.05 -0.04 -0.14 -0.04 0.93 0.76 3c2bB1 LEU 108 HD23 0.11 -0.03 0.06 -0.04 0.89 0.99 3c2bB1 ALA 109 H 0.02 0.49 -0.20 -0.55 8.40 8.17 3c2bB1 ALA 109 HA 0.01 0.03 0.42 -0.75 4.34 4.05 3c2bB1 ALA 109 HB3 0.01 0.02 0.07 -0.04 1.41 1.48 3c2bB1 LEU 110 H 0.02 0.67 -0.04 -0.55 8.37 8.48 3c2bB1 LEU 110 HA 0.01 -0.02 0.50 -0.75 4.35 4.09 3c2bB1 LEU 110 HB2 0.03 0.12 0.20 -0.04 1.64 1.95 3c2bB1 LEU 110 HB3 0.02 -0.08 0.03 -0.04 1.64 1.57 3c2bB1 LEU 110 HG 0.02 0.06 0.06 -0.04 1.64 1.74 3c2bB1 LEU 110 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 3c2bB1 LEU 110 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 3c2bB1 ASN 111 H 0.04 0.62 -0.17 -0.55 8.53 8.47 3c2bB1 ASN 111 HA 0.02 -0.06 0.33 -0.75 4.76 4.29 3c2bB1 ASN 111 HB2 0.06 0.27 0.18 -0.04 2.88 3.34 3c2bB1 ASN 111 HB3 -0.03 -0.03 -0.04 -0.04 2.79 2.65 3c2bB1 ASN 111 HD21 0.13 -0.10 -0.01 -0.04 7.03 7.01 3c2bB1 ASN 111 HD22 0.12 0.53 0.10 -0.04 7.74 8.45 3c2bB1 ARG 112 H 0.01 0.84 0.05 -0.55 8.46 8.80 3c2bB1 ARG 112 HA -0.02 0.03 0.58 -0.75 4.34 4.18 3c2bB1 ARG 112 HB2 0.01 0.07 0.18 -0.04 1.90 2.11 3c2bB1 ARG 112 HB3 -0.00 -0.09 0.00 -0.04 1.80 1.67 3c2bB1 ARG 112 HG2 -0.01 0.03 0.11 -0.04 1.67 1.76 3c2bB1 ARG 112 HG3 -0.00 0.02 0.15 -0.04 1.67 1.80 3c2bB1 ARG 112 HD2 0.01 -0.04 -0.16 -0.04 3.22 3.00 3c2bB1 ARG 112 HD3 0.00 -0.09 -0.00 -0.04 3.22 3.09 3c2bB1 LEU 113 H 0.00 0.56 -0.28 -0.55 8.37 8.11 3c2bB1 LEU 113 HA 0.00 0.02 0.47 -0.75 4.35 4.09 3c2bB1 LEU 113 HB2 0.00 0.04 0.13 -0.04 1.64 1.77 3c2bB1 LEU 113 HB3 0.00 0.14 0.18 -0.04 1.64 1.92 3c2bB1 LEU 113 HG 0.00 -0.06 -0.21 -0.04 1.64 1.34 3c2bB1 LEU 113 HD13 0.00 -0.03 0.05 -0.04 0.93 0.91 3c2bB1 LEU 113 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3c2bB1 ALA 114 H 0.00 0.62 -0.09 -0.55 8.40 8.39 3c2bB1 ALA 114 HA 0.00 -0.12 0.17 -0.75 4.34 3.63 3c2bB1 ALA 114 HB3 0.00 -0.00 -0.05 -0.04 1.41 1.32 3c2bB1 ILE 115 H -0.01 0.72 -0.13 -0.55 8.25 8.28 3c2bB1 ILE 115 HA -0.01 -0.03 0.50 -0.75 4.18 3.89 3c2bB1 ILE 115 HB -0.03 0.16 0.14 -0.04 1.89 2.13 3c2bB1 ILE 115 HG12 -0.03 -0.09 -0.00 -0.04 1.49 1.32 3c2bB1 ILE 115 HG13 -0.02 -0.01 0.05 -0.04 1.21 1.19 3c2bB1 ILE 115 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.71 3c2bB1 ILE 115 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.69 3c2bB1 GLY 116 H -0.01 0.62 -0.17 -0.55 8.43 8.32 3c2bB1 GLY 116 HA2 -0.01 0.00 0.29 -0.51 4.01 3.78 3c2bB1 GLY 116 HA3 -0.01 0.07 0.35 -0.51 4.01 3.91 3c2bB1 GLN 117 H -0.00 0.22 -0.57 -0.55 8.47 7.57 3c2bB1 GLN 117 HA -0.00 0.14 0.69 -0.75 4.36 4.44 3c2bB1 GLN 117 HB2 0.00 -0.11 0.12 -0.04 2.15 2.12 3c2bB1 GLN 117 HB3 0.00 0.00 0.02 -0.04 2.02 2.00 3c2bB1 GLN 117 HG2 0.00 0.32 0.07 -0.04 2.40 2.75 3c2bB1 GLN 117 HG3 0.00 -0.09 -0.16 -0.04 2.39 2.10 3c2bB1 GLN 117 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 3c2bB1 GLN 117 HE22 0.00 -0.12 -0.04 -0.04 7.69 7.50 3c2bB1 ALA 118 H -0.00 0.27 -0.29 -0.55 8.40 7.83 3c2bB1 ALA 118 HA -0.00 0.09 0.30 -0.75 4.34 3.97 3c2bB1 ALA 118 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 3c2bB1 SER 119 H -0.00 0.31 0.25 -0.55 8.46 8.47 3c2bB1 SER 119 HA -0.00 0.28 0.70 -0.75 4.49 4.72 3c2bB1 SER 119 HB2 -0.00 -0.07 0.23 -0.04 3.95 4.07 3c2bB1 SER 119 HB3 0.00 0.15 0.12 -0.04 3.93 4.16 3c2bB1 ARG 120 H -0.00 0.20 0.13 -0.55 8.46 8.24 3c2bB1 ARG 120 HA -0.00 0.13 0.52 -0.75 4.34 4.23 3c2bB1 ARG 120 HB2 -0.00 0.06 0.14 -0.04 1.90 2.06 3c2bB1 ARG 120 HB3 -0.00 -0.04 0.11 -0.04 1.80 1.83 3c2bB1 ARG 120 HG2 -0.00 -0.02 -0.21 -0.04 1.67 1.39 3c2bB1 ARG 120 HG3 -0.00 0.03 0.03 -0.04 1.67 1.69 3c2bB1 ARG 120 HD2 -0.00 0.02 0.03 -0.04 3.22 3.23 3c2bB1 ARG 120 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 3c2bB1 ASP 121 H -0.00 -0.01 -0.47 -0.55 8.40 7.38 3c2bB1 ASP 121 HA 0.00 0.00 0.53 -0.75 4.63 4.41 3c2bB1 ASP 121 HB2 0.00 0.03 -0.02 -0.04 2.71 2.67 3c2bB1 ASP 121 HB3 0.00 0.00 0.10 -0.04 2.70 2.76 3c2bB1 GLY 122 H -0.00 0.73 -0.26 -0.55 8.43 8.35 3c2bB1 GLY 122 HA2 -0.00 0.11 0.33 -0.51 4.01 3.94 3c2bB1 GLY 122 HA3 0.00 0.06 0.45 -0.51 4.01 4.01 3c2bB1 SER 123 H 0.00 0.27 0.27 -0.55 8.46 8.45 3c2bB1 SER 123 HA 0.00 0.17 0.50 -0.75 4.49 4.40 3c2bB1 SER 123 HB2 0.00 -0.08 0.11 -0.04 3.95 3.94 3c2bB1 SER 123 HB3 0.00 0.26 -0.21 -0.04 3.93 3.95 3c2bB1 LYS 124 H 0.01 0.22 0.15 -0.55 8.42 8.25 3c2bB1 LYS 124 HA 0.01 0.13 0.52 -0.75 4.32 4.22 3c2bB1 LYS 124 HB2 0.01 0.06 0.14 -0.04 1.87 2.04 3c2bB1 LYS 124 HB3 0.01 -0.01 0.15 -0.04 1.79 1.90 3c2bB1 LYS 124 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 3c2bB1 LYS 124 HG3 0.02 0.02 -0.22 -0.04 1.46 1.23 3c2bB1 LYS 124 HD2 0.02 0.00 0.09 -0.04 1.69 1.75 3c2bB1 LYS 124 HD3 0.02 0.02 0.03 -0.04 1.68 1.70 3c2bB1 LYS 124 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 3c2bB1 LYS 124 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 3c2bB1 LEU 125 H 0.01 0.14 -0.02 -0.55 8.37 7.95 3c2bB1 LEU 125 HA 0.01 0.10 0.49 -0.75 4.35 4.20 3c2bB1 LEU 125 HB2 0.01 0.01 0.08 -0.04 1.64 1.70 3c2bB1 LEU 125 HB3 0.01 0.01 0.02 -0.04 1.64 1.63 3c2bB1 LEU 125 HG 0.01 0.01 -0.15 -0.04 1.64 1.47 3c2bB1 LEU 125 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 3c2bB1 LEU 125 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 3c2bB1 GLY 126 H 0.01 0.04 -0.35 -0.55 8.43 7.58 3c2bB1 GLY 126 HA2 0.01 0.08 0.40 -0.51 4.01 3.99 3c2bB1 GLY 126 HA3 0.00 0.05 0.24 -0.51 4.01 3.80 3c2bB1 ASP 127 H 0.01 0.40 -0.14 -0.55 8.40 8.12 3c2bB1 ASP 127 HA 0.01 0.03 0.43 -0.75 4.63 4.34 3c2bB1 ASP 127 HB2 0.01 0.21 0.23 -0.04 2.71 3.11 3c2bB1 ASP 127 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 3c2bB1 LEU 128 H 0.01 0.43 -0.10 -0.55 8.37 8.16 3c2bB1 LEU 128 HA 0.02 0.01 0.43 -0.75 4.35 4.06 3c2bB1 LEU 128 HB2 0.02 0.09 0.17 -0.04 1.64 1.87 3c2bB1 LEU 128 HB3 0.02 0.03 -0.01 -0.04 1.64 1.64 3c2bB1 LEU 128 HG 0.02 0.06 0.06 -0.04 1.64 1.74 3c2bB1 LEU 128 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 3c2bB1 LEU 128 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 3c2bB1 LEU 129 H 0.01 0.60 -0.06 -0.55 8.37 8.38 3c2bB1 LEU 129 HA 0.02 -0.03 0.50 -0.75 4.35 4.08 3c2bB1 LEU 129 HB2 0.02 0.08 0.09 -0.04 1.64 1.79 3c2bB1 LEU 129 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.59 3c2bB1 LEU 129 HG 0.02 0.07 0.01 -0.04 1.64 1.70 3c2bB1 LEU 129 HD13 0.02 0.00 -0.16 -0.04 0.93 0.75 3c2bB1 LEU 129 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 3c2bB1 LEU 130 H 0.01 0.56 -0.14 -0.55 8.37 8.26 3c2bB1 LEU 130 HA 0.00 0.01 0.44 -0.75 4.35 4.05 3c2bB1 LEU 130 HB2 0.00 0.16 0.20 -0.04 1.64 1.96 3c2bB1 LEU 130 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.55 3c2bB1 LEU 130 HG -0.01 -0.04 0.00 -0.04 1.64 1.55 3c2bB1 LEU 130 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3c2bB1 LEU 130 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 3c2bB1 GLU 131 H 0.01 0.37 -0.33 -0.55 8.60 8.10 3c2bB1 GLU 131 HA 0.01 0.04 0.52 -0.75 4.29 4.11 3c2bB1 GLU 131 HB2 0.02 0.10 0.22 -0.04 2.09 2.38 3c2bB1 GLU 131 HB3 0.02 -0.07 -0.02 -0.04 1.99 1.88 3c2bB1 GLU 131 HG2 0.01 -0.06 0.00 -0.04 2.34 2.26 3c2bB1 GLU 131 HG3 0.01 0.14 0.03 -0.04 2.34 2.48 3c2bB1 ARG 132 H 0.02 0.64 0.16 -0.55 8.46 8.72 3c2bB1 ARG 132 HA 0.02 0.16 0.89 -0.75 4.34 4.66 3c2bB1 ARG 132 HB2 0.03 0.07 -0.06 -0.04 1.90 1.90 3c2bB1 ARG 132 HB3 0.03 -0.05 0.06 -0.04 1.80 1.80 3c2bB1 ARG 132 HG2 0.02 0.01 -0.39 -0.04 1.67 1.27 3c2bB1 ARG 132 HG3 0.02 0.09 0.02 -0.04 1.67 1.76 3c2bB1 ARG 132 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.14 3c2bB1 ARG 132 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 3c2bB1 GLY 133 H 0.02 0.50 0.07 -0.55 8.43 8.47 3c2bB1 GLY 133 HA2 0.02 0.08 0.24 -0.51 4.01 3.84 3c2bB1 GLY 133 HA3 0.03 0.07 0.37 -0.51 4.01 3.97 3c2bB1 ARG 134 H 0.03 0.15 -0.35 -0.55 8.46 7.74 3c2bB1 ARG 134 HA 0.03 0.23 0.93 -0.75 4.34 4.77 3c2bB1 ARG 134 HB2 0.04 0.05 -0.13 -0.04 1.90 1.82 3c2bB1 ARG 134 HB3 0.08 -0.04 0.07 -0.04 1.80 1.87 3c2bB1 ARG 134 HG2 0.08 -0.13 0.08 -0.04 1.67 1.66 3c2bB1 ARG 134 HG3 0.04 0.12 -0.03 -0.04 1.67 1.77 3c2bB1 ARG 134 HD2 0.23 0.01 -0.03 -0.04 3.22 3.39 3c2bB1 ARG 134 HD3 0.11 0.05 -0.06 -0.04 3.22 3.29 3c2bB1 ARG 135 H 0.02 0.46 -0.21 -0.55 8.46 8.19 3c2bB1 ARG 135 HA 0.03 0.07 0.26 -0.75 4.34 3.95 3c2bB1 ARG 135 HB2 0.02 0.08 0.12 -0.04 1.90 2.08 3c2bB1 ARG 135 HB3 0.02 0.04 0.13 -0.04 1.80 1.95 3c2bB1 ARG 135 HG2 0.01 -0.02 -0.25 -0.04 1.67 1.37 3c2bB1 ARG 135 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 3c2bB1 ARG 135 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 3c2bB1 ARG 135 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 3c2bB1 GLN 136 H 0.01 0.19 -0.05 -0.55 8.47 8.07 3c2bB1 GLN 136 HA 0.01 0.08 0.48 -0.75 4.36 4.17 3c2bB1 GLN 136 HB2 -0.00 0.02 0.08 -0.04 2.15 2.21 3c2bB1 GLN 136 HB3 -0.00 0.03 0.01 -0.04 2.02 2.02 3c2bB1 GLN 136 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.36 3c2bB1 GLN 136 HG3 -0.01 0.15 -0.06 -0.04 2.39 2.43 3c2bB1 GLN 136 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.88 3c2bB1 GLN 136 HE22 0.00 0.02 -0.04 -0.04 7.69 7.63 3c2bB1 ILE 137 H 0.03 0.12 -0.19 -0.55 8.25 7.66 3c2bB1 ILE 137 HA 0.12 0.07 0.57 -0.75 4.18 4.18 3c2bB1 ILE 137 HB 0.08 0.05 0.09 -0.04 1.89 2.08 3c2bB1 ILE 137 HG12 -0.02 -0.03 0.04 -0.04 1.49 1.44 3c2bB1 ILE 137 HG13 -0.06 0.05 0.03 -0.04 1.21 1.20 3c2bB1 ILE 137 HG23 0.21 0.00 -0.15 -0.04 0.93 0.95 3c2bB1 ILE 137 HD13 -0.18 0.01 -0.01 -0.04 0.88 0.65 3c2bB1 ASP 138 H 0.10 0.63 -0.11 -0.55 8.40 8.48 3c2bB1 ASP 138 HA 0.02 -0.01 0.41 -0.75 4.63 4.30 3c2bB1 ASP 138 HB2 0.07 0.13 0.13 -0.04 2.71 2.99 3c2bB1 ASP 138 HB3 0.10 -0.08 0.01 -0.04 2.70 2.69 3c2bB1 ARG 139 H 0.01 0.59 -0.09 -0.55 8.46 8.41 3c2bB1 ARG 139 HA -0.05 -0.02 0.49 -0.75 4.34 4.00 3c2bB1 ARG 139 HB2 -0.01 0.11 0.16 -0.04 1.90 2.13 3c2bB1 ARG 139 HB3 -0.02 -0.04 -0.00 -0.04 1.80 1.70 3c2bB1 ARG 139 HG2 -0.01 -0.07 0.04 -0.04 1.67 1.58 3c2bB1 ARG 139 HG3 0.00 0.20 0.08 -0.04 1.67 1.91 3c2bB1 ARG 139 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.09 3c2bB1 ARG 139 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 3c2bB1 ARG 140 H 0.02 0.52 -0.17 -0.55 8.46 8.27 3c2bB1 ARG 140 HA -0.04 0.01 0.50 -0.75 4.34 4.06 3c2bB1 ARG 140 HB2 0.04 0.03 0.13 -0.04 1.90 2.07 3c2bB1 ARG 140 HB3 0.18 0.12 0.24 -0.04 1.80 2.30 3c2bB1 ARG 140 HG2 0.23 -0.03 -0.16 -0.04 1.67 1.68 3c2bB1 ARG 140 HG3 0.04 -0.04 0.02 -0.04 1.67 1.65 3c2bB1 ARG 140 HD2 0.06 0.03 0.01 -0.04 3.22 3.27 3c2bB1 ARG 140 HD3 0.17 -0.00 0.02 -0.04 3.22 3.37 3c2bB1 ALA 141 H -0.18 0.59 -0.12 -0.55 8.40 8.14 3c2bB1 ALA 141 HA -0.83 -0.00 0.36 -0.75 4.34 3.12 3c2bB1 ALA 141 HB3 -1.15 0.04 0.09 -0.04 1.41 0.35 3c2bB1 ARG 142 H -0.33 0.66 -0.07 -0.55 8.46 8.17 3c2bB1 ARG 142 HA -0.20 -0.06 0.42 -0.75 4.34 3.75 3c2bB1 ARG 142 HB2 -0.13 0.01 0.10 -0.04 1.90 1.83 3c2bB1 ARG 142 HB3 -0.11 0.13 0.18 -0.04 1.80 1.97 3c2bB1 ARG 142 HG2 -0.04 0.02 -0.03 -0.04 1.67 1.57 3c2bB1 ARG 142 HG3 -0.05 0.00 -0.23 -0.04 1.67 1.35 3c2bB1 ARG 142 HD2 -0.05 -0.06 0.01 -0.04 3.22 3.08 3c2bB1 ARG 142 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.09 3c2bB1 GLY 143 H -0.12 0.67 -0.14 -0.55 8.43 8.30 3c2bB1 GLY 143 HA2 -0.04 -0.02 0.35 -0.51 4.01 3.78 3c2bB1 GLY 143 HA3 -0.06 0.11 0.33 -0.51 4.01 3.88 3c2bB1 LEU 144 H -0.14 0.59 -0.15 -0.55 8.37 8.12 3c2bB1 LEU 144 HA -0.03 0.01 0.30 -0.75 4.35 3.87 3c2bB1 LEU 144 HB2 -0.14 0.19 0.12 -0.04 1.64 1.77 3c2bB1 LEU 144 HB3 -0.21 0.07 0.11 -0.04 1.64 1.57 3c2bB1 LEU 144 HG -0.05 -0.04 -0.13 -0.04 1.64 1.39 3c2bB1 LEU 144 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.88 3c2bB1 LEU 144 HD23 -0.04 0.01 -0.20 -0.04 0.89 0.62 3c2bB1 ILE 145 H -0.16 0.66 -0.11 -0.55 8.25 8.10 3c2bB1 ILE 145 HA 0.02 0.00 0.36 -0.75 4.18 3.81 3c2bB1 ILE 145 HB -0.18 0.10 0.12 -0.04 1.89 1.89 3c2bB1 ILE 145 HG12 -0.20 -0.03 -0.06 -0.04 1.49 1.16 3c2bB1 ILE 145 HG13 -0.30 0.05 0.01 -0.04 1.21 0.93 3c2bB1 ILE 145 HG23 -0.25 -0.03 -0.12 -0.04 0.93 0.50 3c2bB1 ILE 145 HD13 -0.25 -0.03 -0.13 -0.04 0.88 0.42 3c2bB1 GLU 146 H 0.00 0.70 -0.10 -0.55 8.60 8.66 3c2bB1 GLU 146 HA 0.19 -0.02 0.50 -0.75 4.29 4.20 3c2bB1 GLU 146 HB2 0.02 0.13 0.12 -0.04 2.09 2.31 3c2bB1 GLU 146 HB3 0.04 -0.05 0.02 -0.04 1.99 1.96 3c2bB1 GLU 146 HG2 0.03 0.15 0.09 -0.04 2.34 2.57 3c2bB1 GLU 146 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.27 3c2bB1 ALA 147 H 0.02 0.66 -0.03 -0.55 8.40 8.50 3c2bB1 ALA 147 HA 0.03 0.01 0.53 -0.75 4.34 4.15 3c2bB1 ALA 147 HB3 0.04 0.03 0.13 -0.04 1.41 1.58 3c2bB1 GLY 148 H 0.08 0.59 -0.16 -0.55 8.43 8.40 3c2bB1 GLY 148 HA2 0.20 -0.02 0.36 -0.51 4.01 4.04 3c2bB1 GLY 148 HA3 0.15 0.08 0.24 -0.51 4.01 3.96 3c2bB1 ARG 149 H 0.14 0.57 -0.09 -0.55 8.46 8.53 3c2bB1 ARG 149 HA -0.05 0.10 0.63 -0.75 4.34 4.27 3c2bB1 ARG 149 HB2 -0.22 -0.07 0.04 -0.04 1.90 1.61 3c2bB1 ARG 149 HB3 -0.01 0.09 0.19 -0.04 1.80 2.03 3c2bB1 ARG 149 HG2 -0.20 0.00 -0.12 -0.04 1.67 1.31 3c2bB1 ARG 149 HG3 -0.54 -0.03 0.05 -0.04 1.67 1.11 3c2bB1 ARG 149 HD2 -0.20 -0.02 -0.02 -0.04 3.22 2.93 3c2bB1 ARG 149 HD3 -0.50 -0.05 -0.02 -0.04 3.22 2.62 3c2bB1 ARG 150 H 0.00 0.71 -0.05 -0.55 8.46 8.57 3c2bB1 ARG 150 HA -0.06 -0.00 0.41 -0.75 4.34 3.93 3c2bB1 ARG 150 HB2 -0.00 0.11 0.23 -0.04 1.90 2.19 3c2bB1 ARG 150 HB3 -0.02 -0.03 -0.04 -0.04 1.80 1.67 3c2bB1 ARG 150 HG2 -0.03 -0.04 0.07 -0.04 1.67 1.62 3c2bB1 ARG 150 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 3c2bB1 ARG 150 HD2 -0.00 0.04 -0.03 -0.04 3.22 3.19 3c2bB1 ARG 150 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3c2bB1 SER 151 H -0.02 0.66 -0.10 -0.55 8.46 8.46 3c2bB1 SER 151 HA -0.15 0.04 0.52 -0.75 4.49 4.15 3c2bB1 SER 151 HB2 0.04 0.04 0.13 -0.04 3.95 4.11 3c2bB1 SER 151 HB3 -0.30 -0.01 0.19 -0.04 3.93 3.77 3c2bB1 GLY 152 H -0.14 0.45 -0.73 -0.55 8.43 7.46 3c2bB1 GLY 152 HA2 -0.13 0.09 0.33 -0.51 4.01 3.79 3c2bB1 GLY 152 HA3 -0.22 -0.01 0.44 -0.51 4.01 3.72 3c2bB1 TYR 153 H -0.09 0.52 -0.15 -0.55 8.29 8.02 3c2bB1 TYR 153 HA -0.04 -0.03 0.58 -0.75 4.56 4.31 3c2bB1 TYR 153 HB2 -0.01 0.12 0.04 -0.04 3.06 3.18 3c2bB1 TYR 153 HB3 -0.04 -0.09 0.03 -0.04 2.98 2.84 3c2bB1 TYR 153 HD2 -0.02 -0.07 -0.14 -0.04 7.15 6.88 3c2bB1 TYR 153 HE2 -0.02 0.20 -0.16 -0.04 6.85 6.83 3c2bB1 LEU 154 H 0.04 0.31 -0.07 -0.55 8.37 8.10 3c2bB1 LEU 154 HA 0.07 0.42 0.97 -0.75 4.35 5.06 3c2bB1 LEU 154 HB2 0.18 -0.07 -0.24 -0.04 1.64 1.46 3c2bB1 LEU 154 HB3 0.28 0.03 -0.12 -0.04 1.64 1.79 3c2bB1 LEU 154 HG 0.16 -0.10 -0.40 -0.04 1.64 1.26 3c2bB1 LEU 154 HD13 0.25 0.01 -0.07 -0.04 0.93 1.08 3c2bB1 LEU 154 HD23 0.02 0.04 -0.24 -0.04 0.89 0.67 3c2bB1 ARG 155 H 0.11 0.77 0.25 -0.55 8.46 9.04 3c2bB1 ARG 155 HA -0.21 0.11 0.82 -0.75 4.34 4.30 3c2bB1 ARG 155 HB2 -0.04 0.02 -0.14 -0.04 1.90 1.69 3c2bB1 ARG 155 HB3 0.01 0.06 0.01 -0.04 1.80 1.85 3c2bB1 ARG 155 HG2 -0.00 -0.02 -0.11 -0.04 1.67 1.49 3c2bB1 ARG 155 HG3 -0.07 -0.03 -0.02 -0.04 1.67 1.52 3c2bB1 ARG 155 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.09 3c2bB1 ARG 155 HD3 -0.06 0.03 -0.00 -0.04 3.22 3.15 3c2bB1 PHE 156 H -0.46 0.37 0.14 -0.55 8.34 7.84 3c2bB1 PHE 156 HA 0.15 0.12 0.42 -0.75 4.62 4.55 3c2bB1 PHE 156 HB2 0.06 -0.17 -0.01 -0.04 3.15 2.99 3c2bB1 PHE 156 HB3 0.16 0.22 0.03 -0.04 3.06 3.44 3c2bB1 PHE 156 HD2 -0.02 -0.03 -0.59 -0.04 7.28 6.61 3c2bB1 PHE 156 HE2 -0.01 0.01 -0.15 -0.04 7.38 7.19 3c2bB1 PHE 156 HZ -0.02 0.06 -0.21 -0.04 7.32 7.11 3c2bB1 ASP 157 H 0.23 0.16 0.13 -0.55 8.40 8.37 3c2bB1 ASP 157 HA 0.06 0.16 0.60 -0.75 4.63 4.71 3c2bB1 ASP 157 HB2 0.12 -0.03 0.16 -0.04 2.71 2.92 3c2bB1 ASP 157 HB3 0.08 0.02 0.05 -0.04 2.70 2.81 3c2bB1 ASP 158 H 0.28 0.12 -0.04 -0.55 8.40 8.20 3c2bB1 ASP 158 HA 0.17 0.24 0.92 -0.75 4.63 5.20 3c2bB1 ASP 158 HB2 0.08 0.17 -0.16 -0.04 2.71 2.76 3c2bB1 ASP 158 HB3 0.09 -0.02 0.09 -0.04 2.70 2.82 3c2bB1 ALA 159 H 0.17 0.30 0.10 -0.55 8.40 8.42 3c2bB1 ALA 159 HA -0.75 0.13 0.34 -0.75 4.34 3.30 3c2bB1 ALA 159 HB3 0.04 0.06 0.05 -0.04 1.41 1.52 3c2bB1 GLU 160 H -0.00 0.12 -0.13 -0.55 8.60 8.04 3c2bB1 GLU 160 HA 0.05 0.00 0.46 -0.75 4.29 4.04 3c2bB1 GLU 160 HB2 0.02 0.00 0.08 -0.04 2.09 2.15 3c2bB1 GLU 160 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 3c2bB1 GLU 160 HG2 0.00 0.01 -0.18 -0.04 2.34 2.13 3c2bB1 GLU 160 HG3 0.02 0.00 0.01 -0.04 2.34 2.33 3c2bB1 GLU 161 H -0.01 0.15 -0.28 -0.55 8.60 7.91 3c2bB1 GLU 161 HA 0.02 0.10 0.45 -0.75 4.29 4.10 3c2bB1 GLU 161 HB2 0.04 -0.01 0.08 -0.04 2.09 2.17 3c2bB1 GLU 161 HB3 0.05 0.10 0.18 -0.04 1.99 2.28 3c2bB1 GLU 161 HG2 0.11 0.01 0.01 -0.04 2.34 2.43 3c2bB1 GLU 161 HG3 0.15 0.04 -0.16 -0.04 2.34 2.33 3c2bB1 ALA 162 H -0.24 0.42 -0.04 -0.55 8.40 8.00 3c2bB1 ALA 162 HA -0.65 0.07 0.34 -0.75 4.34 3.35 3c2bB1 ALA 162 HB3 -0.88 0.04 0.04 -0.04 1.41 0.56 3c2bB1 TYR 163 H -0.04 0.38 -0.35 -0.55 8.29 7.72 3c2bB1 TYR 163 HA -0.03 0.04 0.44 -0.75 4.56 4.25 3c2bB1 TYR 163 HB2 -0.13 0.02 0.02 -0.04 3.06 2.93 3c2bB1 TYR 163 HB3 -0.08 0.01 0.11 -0.04 2.98 2.98 3c2bB1 TYR 163 HD2 0.01 -0.03 0.02 -0.04 7.15 7.11 3c2bB1 TYR 163 HE2 0.12 0.01 -0.03 -0.04 6.85 6.91 3c2bB1 ARG 164 H -0.01 0.54 -0.10 -0.55 8.46 8.34 3c2bB1 ARG 164 HA -0.20 0.01 0.51 -0.75 4.34 3.91 3c2bB1 ARG 164 HB2 -0.06 0.05 0.16 -0.04 1.90 2.01 3c2bB1 ARG 164 HB3 0.01 0.09 0.22 -0.04 1.80 2.08 3c2bB1 ARG 164 HG2 -0.01 -0.01 -0.12 -0.04 1.67 1.49 3c2bB1 ARG 164 HG3 -0.08 -0.01 0.04 -0.04 1.67 1.57 3c2bB1 ARG 164 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3c2bB1 ARG 164 HD3 0.02 0.01 -0.02 -0.04 3.22 3.18 3c2bB1 SER 165 H 0.11 0.58 -0.14 -0.55 8.46 8.47 3c2bB1 SER 165 HA 0.16 0.01 0.39 -0.75 4.49 4.30 3c2bB1 SER 165 HB2 0.43 0.13 0.13 -0.04 3.95 4.60 3c2bB1 SER 165 HB3 0.38 -0.01 -0.02 -0.04 3.93 4.24 3c2bB1 PHE 166 H 0.33 0.48 -0.08 -0.55 8.34 8.51 3c2bB1 PHE 166 HA 0.11 0.03 0.45 -0.75 4.62 4.45 3c2bB1 PHE 166 HB2 -0.42 0.08 0.14 -0.04 3.15 2.91 3c2bB1 PHE 166 HB3 -0.02 0.03 0.16 -0.04 3.06 3.18 3c2bB1 PHE 166 HD2 -0.21 -0.01 0.01 -0.04 7.28 7.03 3c2bB1 PHE 166 HE2 -0.17 -0.01 -0.15 -0.04 7.38 7.01 3c2bB1 PHE 166 HZ -0.02 0.16 -0.04 -0.04 7.32 7.37 3c2bB1 TYR 167 H 0.10 0.72 -0.07 -0.55 8.29 8.49 3c2bB1 TYR 167 HA -0.21 -0.02 0.44 -0.75 4.56 4.02 3c2bB1 TYR 167 HB2 -0.58 0.04 0.12 -0.04 3.06 2.60 3c2bB1 TYR 167 HB3 -0.26 0.11 0.14 -0.04 2.98 2.93 3c2bB1 TYR 167 HD2 -0.14 0.01 -0.18 -0.04 7.15 6.80 3c2bB1 TYR 167 HE2 -0.04 -0.00 -0.05 -0.04 6.85 6.71 3c2bB1 GLY 168 H 0.12 0.61 -0.11 -0.55 8.43 8.51 3c2bB1 GLY 168 HA2 0.09 -0.01 0.52 -0.51 4.01 4.11 3c2bB1 GLY 168 HA3 0.08 0.06 0.33 -0.51 4.01 3.97 3c2bB1 LEU 169 H 0.11 0.60 -0.10 -0.55 8.37 8.44 3c2bB1 LEU 169 HA 0.06 0.01 0.51 -0.75 4.35 4.17 3c2bB1 LEU 169 HB2 0.23 0.09 0.17 -0.04 1.64 2.10 3c2bB1 LEU 169 HB3 0.15 -0.07 0.04 -0.04 1.64 1.72 3c2bB1 LEU 169 HG 0.18 0.10 0.06 -0.04 1.64 1.93 3c2bB1 LEU 169 HD13 0.34 -0.03 -0.16 -0.04 0.93 1.04 3c2bB1 LEU 169 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.92 3c2bB1 ILE 170 H -0.16 0.51 -0.12 -0.55 8.25 7.94 3c2bB1 ILE 170 HA -0.14 0.02 0.43 -0.75 4.18 3.74 3c2bB1 ILE 170 HB -0.44 0.07 0.19 -0.04 1.89 1.66 3c2bB1 ILE 170 HG12 -0.41 -0.07 0.03 -0.04 1.49 0.99 3c2bB1 ILE 170 HG13 -0.56 0.17 0.06 -0.04 1.21 0.83 3c2bB1 ILE 170 HG23 -0.37 -0.03 -0.12 -0.04 0.93 0.38 3c2bB1 ILE 170 HD13 -1.04 -0.04 -0.09 -0.04 0.88 -0.32 3c2bB1 VAL 171 H -0.23 0.56 -0.03 -0.55 8.24 7.99 3c2bB1 VAL 171 HA -0.21 0.07 0.46 -0.75 4.13 3.69 3c2bB1 VAL 171 HB -0.18 0.12 0.09 -0.04 2.12 2.11 3c2bB1 VAL 171 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.74 3c2bB1 VAL 171 HG23 -0.75 -0.00 -0.02 -0.04 0.95 0.14 3c2bB1 SER 172 H -0.04 0.55 0.10 -0.55 8.46 8.53 3c2bB1 SER 172 HA 0.02 0.05 0.38 -0.75 4.49 4.18 3c2bB1 SER 172 HB2 -0.00 0.16 -0.04 -0.04 3.95 4.02 3c2bB1 SER 172 HB3 -0.01 -0.00 0.15 -0.04 3.93 4.03 3c2bB1 ASP 173 H 0.01 0.16 0.19 -0.55 8.40 8.21 3c2bB1 ASP 173 HA 0.03 0.16 0.68 -0.75 4.63 4.75 3c2bB1 ASP 173 HB2 0.01 -0.01 0.15 -0.04 2.71 2.82 3c2bB1 ASP 173 HB3 0.02 0.00 0.03 -0.04 2.70 2.71 3c2bB1 LEU 174 H 0.00 0.70 -0.25 -0.55 8.37 8.27 3c2bB1 LEU 174 HA 0.02 0.00 0.28 -0.75 4.35 3.90 3c2bB1 LEU 174 HB2 -0.01 0.04 0.14 -0.04 1.64 1.76 3c2bB1 LEU 174 HB3 -0.05 0.03 0.09 -0.04 1.64 1.67 3c2bB1 LEU 174 HG 0.03 0.07 -0.17 -0.04 1.64 1.53 3c2bB1 LEU 174 HD13 0.06 -0.04 0.01 -0.04 0.93 0.92 3c2bB1 LEU 174 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.84 3c2bB1 HIS 175 H 0.09 0.12 -0.21 -0.55 8.41 7.87 3c2bB1 HIS 175 HA -0.02 0.15 0.40 -0.75 4.63 4.41 3c2bB1 HIS 175 HB2 -0.01 -0.03 0.04 -0.04 3.26 3.23 3c2bB1 HIS 175 HB3 0.02 -0.05 0.02 -0.04 3.20 3.15 3c2bB1 HIS 175 HD2 0.06 -0.05 -0.06 -0.04 6.97 6.89 3c2bB1 HIS 175 HE1 0.01 0.05 -0.05 -0.04 7.75 7.71 3c2bB1 VAL 176 H 0.04 0.04 -0.20 -0.55 8.24 7.57 3c2bB1 VAL 176 HA -0.11 0.05 0.31 -0.75 4.13 3.62 3c2bB1 VAL 176 HB -0.00 0.06 0.05 -0.04 2.12 2.18 3c2bB1 VAL 176 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 3c2bB1 VAL 176 HG23 -0.03 -0.02 -0.01 -0.04 0.95 0.85 3c2bB1 ARG 177 H 0.02 0.34 -0.32 -0.55 8.46 7.94 3c2bB1 ARG 177 HA 0.01 -0.01 0.22 -0.75 4.34 3.80 3c2bB1 ARG 177 HB2 0.03 0.11 0.11 -0.04 1.90 2.10 3c2bB1 ARG 177 HB3 0.02 -0.05 0.07 -0.04 1.80 1.80 3c2bB1 ARG 177 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.58 3c2bB1 ARG 177 HG3 0.01 0.07 -0.02 -0.04 1.67 1.70 3c2bB1 ARG 177 HD2 0.02 -0.03 -0.12 -0.04 3.22 3.04 3c2bB1 ARG 177 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 3c2bB1 LEU 179 HA -0.01 -0.09 0.33 -0.75 4.35 3.83 3c2bB1 LEU 179 HB2 -0.11 0.07 0.13 -0.04 1.64 1.69 3c2bB1 LEU 179 HB3 -0.07 -0.07 -0.09 -0.04 1.64 1.37 3c2bB1 LEU 179 HG -0.13 -0.07 -0.07 -0.04 1.64 1.34 3c2bB1 LEU 179 HD13 -0.03 0.00 0.06 -0.04 0.93 0.93 3c2bB1 LEU 179 HD23 -0.56 -0.02 -0.19 -0.04 0.89 0.08 3c2bB1 LEU 180 H -0.01 0.47 -1.47 -0.55 8.37 6.81 3c2bB1 LEU 180 HA -0.01 0.05 0.68 -0.75 4.35 4.32 3c2bB1 LEU 180 HB2 -0.00 0.12 0.12 -0.04 1.64 1.84 3c2bB1 LEU 180 HB3 -0.00 -0.12 0.14 -0.04 1.64 1.61 3c2bB1 LEU 180 HG -0.02 0.08 -0.06 -0.04 1.64 1.60 3c2bB1 LEU 180 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.75 3c2bB1 LEU 180 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 3c2bB1 GLY 181 H 0.01 0.27 0.17 -0.55 8.43 8.34 3c2bB1 GLY 181 HA2 0.01 -0.01 0.14 -0.51 4.01 3.64 3c2bB1 GLY 181 HA3 0.00 0.11 0.67 -0.51 4.01 4.29 3c2bB1 GLU 182 H 0.01 0.47 0.05 -0.55 8.60 8.59 3c2bB1 GLU 182 HA 0.01 -0.01 0.59 -0.75 4.29 4.13 3c2bB1 GLU 182 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 3c2bB1 GLU 182 HB3 0.02 -0.05 0.07 -0.04 1.99 1.99 3c2bB1 GLU 182 HG2 0.02 0.21 -0.18 -0.04 2.34 2.35 3c2bB1 GLU 182 HG3 0.01 -0.05 0.05 -0.04 2.34 2.30 3c2bB1 ALA 183 H 0.01 0.06 0.17 -0.55 8.40 8.09 3c2bB1 ALA 183 HA 0.01 0.13 0.59 -0.75 4.34 4.32 3c2bB1 ALA 183 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.46 3c2bB1 PRO 184 HA 0.10 0.01 0.20 -0.51 4.44 4.24 3c2bB1 PRO 184 HB2 -0.11 0.00 -0.03 -0.04 2.28 2.11 3c2bB1 PRO 184 HB3 0.35 -0.03 0.07 -0.04 2.02 2.37 3c2bB1 PRO 184 HG2 0.04 0.02 0.09 -0.04 2.03 2.15 3c2bB1 PRO 184 HG3 0.12 0.12 0.10 -0.04 2.03 2.33 3c2bB1 PRO 184 HD2 -0.01 0.04 0.17 -0.04 3.68 3.84 3c2bB1 PRO 184 HD3 0.03 0.21 0.26 -0.04 3.65 4.11 3c2bB1 ASP 185 H 0.14 0.10 0.06 -0.55 8.40 8.16 3c2bB1 ASP 185 HA 0.01 0.13 0.43 -0.75 4.63 4.45 3c2bB1 ASP 185 HB2 0.26 -0.02 0.06 -0.04 2.71 2.98 3c2bB1 ASP 185 HB3 0.08 0.03 0.04 -0.04 2.70 2.80 3c2bB1 ASP 187 HA -0.10 -0.07 0.28 -0.75 4.63 3.99 3c2bB1 ASP 187 HB2 -0.04 0.10 0.16 -0.04 2.71 2.90 3c2bB1 ASP 187 HB3 -0.01 -0.01 0.21 -0.04 2.70 2.85 3c2bB1 PHE 188 H -0.19 0.22 0.02 -0.55 8.34 7.84 3c2bB1 PHE 188 HA -0.19 0.12 0.46 -0.75 4.62 4.25 3c2bB1 PHE 188 HB2 -0.44 0.00 0.07 -0.04 3.15 2.74 3c2bB1 PHE 188 HB3 -0.51 0.02 0.05 -0.04 3.06 2.59 3c2bB1 PHE 188 HD2 -0.05 0.00 -0.11 -0.04 7.28 7.08 3c2bB1 PHE 188 HE2 -0.04 -0.01 -0.10 -0.04 7.38 7.18 3c2bB1 PHE 188 HZ -0.04 0.06 -0.03 -0.04 7.32 7.27 3c2bB1 SER 189 H -0.14 0.10 -0.17 -0.55 8.46 7.70 3c2bB1 SER 189 HA -0.10 0.10 0.46 -0.75 4.49 4.20 3c2bB1 SER 189 HB2 0.16 0.05 0.07 -0.04 3.95 4.19 3c2bB1 SER 189 HB3 0.03 -0.02 0.07 -0.04 3.93 3.97 3c2bB1 ALA 190 H -0.01 0.13 -0.15 -0.55 8.40 7.82 3c2bB1 ALA 190 HA 0.02 0.04 0.48 -0.75 4.34 4.12 3c2bB1 ALA 190 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 3c2bB1 ARG 191 H 0.01 0.40 -0.16 -0.55 8.46 8.16 3c2bB1 ARG 191 HA 0.00 0.01 0.48 -0.75 4.34 4.08 3c2bB1 ARG 191 HB2 0.02 0.01 0.13 -0.04 1.90 2.02 3c2bB1 ARG 191 HB3 -0.02 0.05 0.17 -0.04 1.80 1.96 3c2bB1 ARG 191 HG2 -0.10 0.03 0.07 -0.04 1.67 1.63 3c2bB1 ARG 191 HG3 -0.11 -0.03 -0.14 -0.04 1.67 1.35 3c2bB1 ARG 191 HD2 -0.05 0.27 0.11 -0.04 3.22 3.51 3c2bB1 ARG 191 HD3 -0.02 -0.18 0.17 -0.04 3.22 3.16 3c2bB1 ALA 192 H -0.06 0.54 -0.14 -0.55 8.40 8.19 3c2bB1 ALA 192 HA -0.03 0.00 0.37 -0.75 4.34 3.94 3c2bB1 ALA 192 HB3 0.01 0.04 0.16 -0.04 1.41 1.57 3c2bB1 LYS 193 H 0.03 0.57 -0.06 -0.55 8.42 8.41 3c2bB1 LYS 193 HA 0.07 -0.03 0.51 -0.75 4.32 4.12 3c2bB1 LYS 193 HB2 0.03 0.19 0.26 -0.04 1.87 2.32 3c2bB1 LYS 193 HB3 0.04 0.01 0.01 -0.04 1.79 1.81 3c2bB1 LYS 193 HG2 0.03 -0.03 0.01 -0.04 1.46 1.44 3c2bB1 LYS 193 HG3 0.04 -0.05 0.04 -0.04 1.46 1.46 3c2bB1 LYS 193 HD2 0.05 -0.05 0.01 -0.04 1.69 1.67 3c2bB1 LYS 193 HD3 0.05 0.19 0.02 -0.04 1.68 1.90 3c2bB1 LYS 193 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.89 3c2bB1 LYS 193 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 3c2bB1 LYS 194 H 0.04 0.57 -0.08 -0.55 8.42 8.40 3c2bB1 LYS 194 HA 0.06 -0.02 0.34 -0.75 4.32 3.94 3c2bB1 LYS 194 HB2 0.03 0.16 0.20 -0.04 1.87 2.22 3c2bB1 LYS 194 HB3 0.04 -0.04 0.04 -0.04 1.79 1.79 3c2bB1 LYS 194 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 3c2bB1 LYS 194 HG3 0.03 0.09 0.07 -0.04 1.46 1.61 3c2bB1 LYS 194 HD2 0.02 -0.00 -0.16 -0.04 1.69 1.50 3c2bB1 LYS 194 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 3c2bB1 LYS 194 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3c2bB1 LYS 194 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 3c2bB1 ALA 195 H 0.07 0.60 -0.14 -0.55 8.40 8.38 3c2bB1 ALA 195 HA 0.14 0.02 0.30 -0.75 4.34 4.04 3c2bB1 ALA 195 HB3 0.07 0.05 -0.02 -0.04 1.41 1.47 3c2bB1 VAL 196 H 0.19 0.50 -0.20 -0.55 8.24 8.18 3c2bB1 VAL 196 HA 0.30 -0.00 0.50 -0.75 4.13 4.16 3c2bB1 VAL 196 HB 0.14 0.13 0.18 -0.04 2.12 2.54 3c2bB1 VAL 196 HG13 0.10 -0.00 -0.07 -0.04 0.97 0.96 3c2bB1 VAL 196 HG23 0.27 0.02 -0.14 -0.04 0.95 1.06 3c2bB1 VAL 197 H 0.12 0.57 -0.07 -0.55 8.24 8.31 3c2bB1 VAL 197 HA 0.10 -0.00 0.45 -0.75 4.13 3.93 3c2bB1 VAL 197 HB 0.08 0.16 0.18 -0.04 2.12 2.50 3c2bB1 VAL 197 HG13 0.06 -0.02 -0.11 -0.04 0.97 0.86 3c2bB1 VAL 197 HG23 0.06 0.03 0.04 -0.04 0.95 1.03 3c2bB1 ALA 198 H 0.14 0.54 -0.12 -0.55 8.40 8.41 3c2bB1 ALA 198 HA 0.08 0.02 0.42 -0.75 4.34 4.11 3c2bB1 ALA 198 HB3 0.12 0.02 0.07 -0.04 1.41 1.58 3c2bB1 PHE 199 H 0.33 0.60 -0.14 -0.55 8.34 8.58 3c2bB1 PHE 199 HA 0.17 -0.01 0.53 -0.75 4.62 4.57 3c2bB1 PHE 199 HB2 0.21 0.06 0.14 -0.04 3.15 3.52 3c2bB1 PHE 199 HB3 -0.04 0.08 0.21 -0.04 3.06 3.27 3c2bB1 PHE 199 HD2 -0.04 0.02 -0.07 -0.04 7.28 7.16 3c2bB1 PHE 199 HE2 -0.31 0.05 -0.06 -0.04 7.38 7.02 3c2bB1 PHE 199 HZ -0.36 -0.05 -0.10 -0.04 7.32 6.77 3c2bB1 LEU 200 H 0.16 0.75 -0.05 -0.55 8.37 8.68 3c2bB1 LEU 200 HA -0.12 -0.04 0.57 -0.75 4.35 4.00 3c2bB1 LEU 200 HB2 0.10 0.11 0.09 -0.04 1.64 1.90 3c2bB1 LEU 200 HB3 -0.07 -0.06 0.06 -0.04 1.64 1.53 3c2bB1 LEU 200 HG 0.13 0.19 0.06 -0.04 1.64 1.98 3c2bB1 LEU 200 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.79 3c2bB1 LEU 200 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.73 3c2bB1 THR 201 H 0.07 0.43 -0.27 -0.55 8.28 7.96 3c2bB1 THR 201 HA 0.04 0.05 0.58 -0.75 4.39 4.31 3c2bB1 THR 201 HB 0.01 0.10 0.14 -0.04 4.32 4.53 3c2bB1 THR 201 HG23 -0.05 -0.03 -0.02 -0.04 1.22 1.08 3c2bB1 LEU 202 H -0.09 0.36 -0.15 -0.55 8.37 7.95 3c2bB1 LEU 202 HA -0.22 0.04 0.44 -0.75 4.35 3.86 3c2bB1 LEU 202 HB2 -0.30 0.07 0.20 -0.04 1.64 1.57 3c2bB1 LEU 202 HB3 -0.73 -0.09 0.03 -0.04 1.64 0.81 3c2bB1 LEU 202 HG -0.03 0.23 0.10 -0.04 1.64 1.90 3c2bB1 LEU 202 HD13 0.08 -0.03 -0.02 -0.04 0.93 0.91 3c2bB1 LEU 202 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.72 3c2bB1 TYR 203 H -0.26 0.47 0.06 -0.55 8.29 8.00 3c2bB1 TYR 203 HA -0.07 0.24 0.90 -0.75 4.56 4.88 3c2bB1 TYR 203 HB2 -0.83 0.06 0.02 -0.04 3.06 2.27 3c2bB1 TYR 203 HB3 -0.08 -0.12 0.09 -0.04 2.98 2.82 3c2bB1 TYR 203 HD2 -0.36 0.21 0.11 -0.04 7.15 7.07 3c2bB1 TYR 203 HE2 0.10 -0.07 0.01 -0.04 6.85 6.85 3c2bB1 GLY 204 H -0.04 0.25 -0.10 -0.55 8.43 7.99 3c2bB1 GLY 204 HA2 -0.06 0.10 0.68 -0.51 4.01 4.23 3c2bB1 GLY 204 HA3 -0.11 0.16 0.44 -0.51 4.01 4.00 3c2bB1 THR 205 H -0.02 0.58 0.34 -0.55 8.28 8.64 3c2bB1 THR 205 HA 0.05 0.10 0.46 -0.75 4.39 4.25 3c2bB1 THR 205 HB 0.03 0.16 -0.38 -0.04 4.32 4.10 3c2bB1 THR 205 HG23 0.05 0.03 0.17 -0.04 1.22 1.43 3c2bB1 GLU 206 H 0.06 0.19 0.16 -0.55 8.60 8.46 3c2bB1 GLU 206 HA 0.14 0.11 0.58 -0.75 4.29 4.36 3c2bB1 GLU 206 HB2 0.04 0.06 0.15 -0.04 2.09 2.30 3c2bB1 GLU 206 HB3 0.03 -0.01 0.17 -0.04 1.99 2.14 3c2bB1 GLU 206 HG2 0.04 0.01 -0.28 -0.04 2.34 2.06 3c2bB1 GLU 206 HG3 0.04 0.00 0.02 -0.04 2.34 2.37 3c2bB1 LYS 207 H 0.04 0.14 -0.15 -0.55 8.42 7.90 3c2bB1 LYS 207 HA 0.06 0.06 0.46 -0.75 4.32 4.15 3c2bB1 LYS 207 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 3c2bB1 LYS 207 HB3 0.04 0.18 0.04 -0.04 1.79 2.00 3c2bB1 LYS 207 HG2 0.16 -0.06 -0.09 -0.04 1.46 1.43 3c2bB1 LYS 207 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 3c2bB1 LYS 207 HD2 -0.15 -0.01 0.02 -0.04 1.69 1.51 3c2bB1 LYS 207 HD3 -0.44 0.09 -0.14 -0.04 1.68 1.15 3c2bB1 LYS 207 HE2 -0.02 -0.09 -0.00 -0.04 2.99 2.84 3c2bB1 LYS 207 HE3 -0.06 -0.06 0.01 -0.04 2.99 2.84 3c2bB1 VAL 208 H 0.07 0.23 -0.17 -0.55 8.24 7.82 3c2bB1 VAL 208 HA 0.02 0.03 0.57 -0.75 4.13 4.00 3c2bB1 VAL 208 HB 0.09 0.01 0.24 -0.04 2.12 2.42 3c2bB1 VAL 208 HG13 -0.45 0.07 0.02 -0.04 0.97 0.57 3c2bB1 VAL 208 HG23 -0.33 -0.03 0.03 -0.04 0.95 0.57 3c2bB1 HIS 209 H -0.08 0.46 -0.07 -0.55 8.41 8.18 3c2bB1 HIS 209 HA -0.00 0.05 0.46 -0.75 4.63 4.38 3c2bB1 HIS 209 HB2 0.01 0.02 0.10 -0.04 3.26 3.35 3c2bB1 HIS 209 HB3 0.00 -0.02 0.01 -0.04 3.20 3.16 3c2bB1 HIS 209 HD2 -0.00 0.00 -0.38 -0.04 6.97 6.55 3c2bB1 HIS 209 HE1 -0.01 -0.08 -0.34 -0.04 7.75 7.28 3c2bB1 SER 210 H 0.09 0.55 -0.10 -0.55 8.46 8.45 3c2bB1 SER 210 HA 0.05 0.10 0.44 -0.75 4.49 4.33 3c2bB1 SER 210 HB2 0.04 -0.05 0.05 -0.04 3.95 3.95 3c2bB1 SER 210 HB3 0.05 -0.05 0.07 -0.04 3.93 3.96 3c2bB1 GLU 211 H 0.05 0.32 -0.28 -0.55 8.60 8.14 3c2bB1 GLU 211 HA 0.03 0.04 0.60 -0.75 4.29 4.21 3c2bB1 GLU 211 HB2 0.09 0.07 0.18 -0.04 2.09 2.39 3c2bB1 GLU 211 HB3 0.01 0.04 0.15 -0.04 1.99 2.15 3c2bB1 GLU 211 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.22 3c2bB1 GLU 211 HG3 0.03 0.01 0.14 -0.04 2.34 2.48 3c2bB1 LEU 212 H -0.00 0.35 -0.44 -0.55 8.37 7.73 3c2bB1 LEU 212 HA -0.03 0.03 0.28 -0.75 4.35 3.87 3c2bB1 LEU 212 HB2 -0.00 0.14 0.11 -0.04 1.64 1.84 3c2bB1 LEU 212 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 3c2bB1 LEU 212 HG -0.13 0.15 -0.03 -0.04 1.64 1.58 3c2bB1 LEU 212 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 3c2bB1 LEU 212 HD23 -0.09 -0.01 -0.25 -0.04 0.89 0.50