============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 16 1.000 36.767 84.485 40.879 -99.200 -91.000 PHE 34 1.000 27.102 81.200 37.522 -99.200 -91.000 TYR 56 0.840 16.991 73.398 30.939 -99.200 -91.000 HIS 62 0.900 13.400 84.830 30.501 -99.200 -91.000 PHE 64 1.000 16.026 78.494 39.388 -99.200 -91.000 HIS 103 0.900 22.750 81.020 19.344 -99.200 -91.000 PHE 115 1.000 36.673 84.284 35.532 -99.200 -91.000 PHE 130 1.000 32.236 65.275 24.920 -99.200 -91.000 PHE 139 1.000 23.737 74.022 -1.457 -99.200 -91.000 HIS 142 0.900 27.157 62.290 0.173 -99.200 -91.000 PHE 171 1.000 20.533 69.550 18.303 -99.200 -91.000 HIS 177 0.900 24.169 77.157 11.058 -99.200 -91.000 PHE 178 1.000 20.603 69.497 9.166 -99.200 -91.000 PHE 180 1.000 28.616 65.776 9.252 -99.200 -91.000 PHE 183 1.000 31.888 59.690 18.371 -99.200 -91.000 TRP 184 1.040 38.616 63.040 13.644 -99.200 -91.000 TRP6 184 1.020 38.046 65.308 13.304 -99.200 -91.000 HIS 206 0.900 36.707 74.567 15.303 -99.200 -91.000 PHE 209 1.000 34.033 77.473 22.668 -99.200 -91.000 PHE 231 1.000 49.584 80.919 35.312 -99.200 -91.000 PHE 233 1.000 44.109 73.519 32.680 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hheA1 ASN 23 HA 0.01 0.09 0.24 -0.75 4.76 4.34 3hheA1 ASN 23 HB2 0.01 0.09 0.09 -0.04 2.88 3.03 3hheA1 ASN 23 HB3 0.01 -0.15 0.16 -0.04 2.79 2.77 3hheA1 ASN 23 HD21 0.01 0.03 -0.00 -0.04 7.03 7.03 3hheA1 ASN 23 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 3hheA1 VAL 24 H 0.01 0.20 0.14 -0.55 8.24 8.05 3hheA1 VAL 24 HA 0.01 0.12 0.74 -0.75 4.13 4.26 3hheA1 VAL 24 HB 0.01 -0.04 0.07 -0.04 2.12 2.13 3hheA1 VAL 24 HG13 0.01 0.02 0.06 -0.04 0.97 1.02 3hheA1 VAL 24 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 3hheA1 GLN 25 H 0.01 0.20 -0.01 -0.55 8.47 8.12 3hheA1 GLN 25 HA 0.02 0.02 0.34 -0.75 4.36 3.99 3hheA1 GLN 25 HB2 0.01 -0.01 0.10 -0.04 2.15 2.22 3hheA1 GLN 25 HB3 0.01 0.12 -0.07 -0.04 2.02 2.05 3hheA1 GLN 25 HG2 0.02 -0.02 0.06 -0.04 2.40 2.42 3hheA1 GLN 25 HG3 0.02 -0.03 0.02 -0.04 2.39 2.35 3hheA1 GLN 25 HE21 0.02 0.05 -0.03 -0.04 6.97 6.98 3hheA1 GLN 25 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 3hheA1 GLN 26 H 0.01 0.13 -0.69 -0.55 8.47 7.37 3hheA1 GLN 26 HA 0.01 0.09 0.40 -0.75 4.36 4.10 3hheA1 GLN 26 HB2 0.01 0.07 0.07 -0.04 2.15 2.25 3hheA1 GLN 26 HB3 0.01 0.09 0.03 -0.04 2.02 2.11 3hheA1 GLN 26 HG2 0.01 0.02 -0.02 -0.04 2.40 2.37 3hheA1 GLN 26 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 3hheA1 GLN 26 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 3hheA1 GLN 26 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 3hheA1 LEU 27 H 0.01 0.40 -0.06 -0.55 8.37 8.18 3hheA1 LEU 27 HA 0.02 0.07 0.38 -0.75 4.35 4.06 3hheA1 LEU 27 HB2 0.01 -0.02 0.26 -0.04 1.64 1.85 3hheA1 LEU 27 HB3 0.01 -0.02 0.13 -0.04 1.64 1.73 3hheA1 LEU 27 HG 0.01 0.30 0.15 -0.04 1.64 2.06 3hheA1 LEU 27 HD13 0.01 -0.05 -0.03 -0.04 0.93 0.82 3hheA1 LEU 27 HD23 0.01 0.00 -0.19 -0.04 0.89 0.67 3hheA1 LYS 28 H 0.02 0.64 -0.21 -0.55 8.42 8.31 3hheA1 LYS 28 HA 0.02 -0.04 0.27 -0.75 4.32 3.82 3hheA1 LYS 28 HB2 0.02 0.13 0.07 -0.04 1.87 2.05 3hheA1 LYS 28 HB3 0.03 -0.01 -0.04 -0.04 1.79 1.72 3hheA1 LYS 28 HG2 0.01 -0.10 -0.02 -0.04 1.46 1.30 3hheA1 LYS 28 HG3 0.01 0.08 -0.02 -0.04 1.46 1.49 3hheA1 LYS 28 HD2 0.02 0.04 -0.17 -0.04 1.69 1.53 3hheA1 LYS 28 HD3 0.02 -0.06 -0.27 -0.04 1.68 1.33 3hheA1 LYS 28 HE2 0.00 -0.07 -0.03 -0.04 2.99 2.85 3hheA1 LYS 28 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 3hheA1 LYS 29 H 0.02 0.48 -0.18 -0.55 8.42 8.19 3hheA1 LYS 29 HA 0.04 0.03 0.44 -0.75 4.32 4.08 3hheA1 LYS 29 HB2 0.02 0.02 0.13 -0.04 1.87 2.00 3hheA1 LYS 29 HB3 0.02 0.09 0.15 -0.04 1.79 2.00 3hheA1 LYS 29 HG2 0.01 0.01 -0.11 -0.04 1.46 1.32 3hheA1 LYS 29 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 3hheA1 LYS 29 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 3hheA1 LYS 29 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3hheA1 LYS 29 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 3hheA1 LYS 29 HE3 -0.03 0.04 0.01 -0.04 2.99 2.96 3hheA1 MET 30 H 0.02 0.59 -0.12 -0.55 8.47 8.41 3hheA1 MET 30 HA 0.03 0.04 0.40 -0.75 4.52 4.23 3hheA1 MET 30 HB2 0.02 0.06 0.13 -0.04 2.15 2.32 3hheA1 MET 30 HB3 0.03 -0.01 -0.04 -0.04 2.03 1.97 3hheA1 MET 30 HG2 0.02 -0.00 0.00 -0.04 2.63 2.61 3hheA1 MET 30 HG3 0.02 0.03 0.01 -0.04 2.56 2.58 3hheA1 MET 30 HE3 0.01 -0.02 -0.03 -0.04 2.10 2.02 3hheA1 ALA 31 H 0.04 0.56 -0.15 -0.55 8.40 8.30 3hheA1 ALA 31 HA 0.05 0.01 0.24 -0.75 4.34 3.89 3hheA1 ALA 31 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 3hheA1 ALA 32 H 0.08 0.57 -0.25 -0.55 8.40 8.25 3hheA1 ALA 32 HA 0.21 -0.04 0.31 -0.75 4.34 4.06 3hheA1 ALA 32 HB3 0.19 0.02 -0.05 -0.04 1.41 1.52 3hheA1 LEU 33 H 0.08 0.61 -0.15 -0.55 8.37 8.35 3hheA1 LEU 33 HA 0.05 0.02 0.36 -0.75 4.35 4.03 3hheA1 LEU 33 HB2 0.04 0.08 0.15 -0.04 1.64 1.87 3hheA1 LEU 33 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.56 3hheA1 LEU 33 HG 0.01 0.04 0.03 -0.04 1.64 1.68 3hheA1 LEU 33 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 3hheA1 LEU 33 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 3hheA1 LYS 34 H 0.09 0.51 -0.16 -0.55 8.42 8.30 3hheA1 LYS 34 HA 0.05 0.03 0.39 -0.75 4.32 4.04 3hheA1 LYS 34 HB2 0.06 -0.01 0.05 -0.04 1.87 1.93 3hheA1 LYS 34 HB3 0.11 0.08 0.06 -0.04 1.79 2.00 3hheA1 LYS 34 HG2 0.11 -0.03 -0.14 -0.04 1.46 1.36 3hheA1 LYS 34 HG3 0.23 -0.00 -0.26 -0.04 1.46 1.39 3hheA1 LYS 34 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 3hheA1 LYS 34 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 3hheA1 LYS 34 HE2 0.11 0.00 -0.07 -0.04 2.99 2.99 3hheA1 LYS 34 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.94 3hheA1 ALA 35 H 0.19 0.55 -0.12 -0.55 8.40 8.47 3hheA1 ALA 35 HA 0.50 0.00 0.32 -0.75 4.34 4.41 3hheA1 ALA 35 HB3 0.15 -0.00 -0.00 -0.04 1.41 1.51 3hheA1 LEU 36 H 0.28 0.47 -0.41 -0.55 8.37 8.17 3hheA1 LEU 36 HA 0.35 -0.03 0.36 -0.75 4.35 4.28 3hheA1 LEU 36 HB2 0.09 0.03 0.07 -0.04 1.64 1.79 3hheA1 LEU 36 HB3 0.05 0.19 0.09 -0.04 1.64 1.94 3hheA1 LEU 36 HG -0.02 0.03 -0.08 -0.04 1.64 1.52 3hheA1 LEU 36 HD13 -0.20 -0.02 0.00 -0.04 0.93 0.67 3hheA1 LEU 36 HD23 -0.15 -0.01 -0.19 -0.04 0.89 0.49 3hheA1 GLU 37 H 0.06 0.39 -0.35 -0.55 8.60 8.16 3hheA1 GLU 37 HA -0.05 0.05 0.43 -0.75 4.29 3.97 3hheA1 GLU 37 HB2 -0.33 0.15 0.08 -0.04 2.09 1.95 3hheA1 GLU 37 HB3 -0.25 -0.08 0.06 -0.04 1.99 1.69 3hheA1 GLU 37 HG2 -0.06 -0.04 0.02 -0.04 2.34 2.23 3hheA1 GLU 37 HG3 -0.03 0.17 0.11 -0.04 2.34 2.55 3hheA1 PHE 38 H 0.26 0.45 -0.35 -0.55 8.34 8.14 3hheA1 PHE 38 HA 0.07 0.10 0.61 -0.75 4.62 4.66 3hheA1 PHE 38 HB2 0.13 0.09 0.00 -0.04 3.15 3.33 3hheA1 PHE 38 HB3 0.11 -0.07 0.08 -0.04 3.06 3.14 3hheA1 PHE 38 HD2 0.20 0.09 0.02 -0.04 7.28 7.55 3hheA1 PHE 38 HE2 0.08 -0.04 -0.11 -0.04 7.38 7.27 3hheA1 PHE 38 HZ 0.02 -0.05 -0.07 -0.04 7.32 7.18 3hheA1 VAL 39 H 0.13 0.46 -0.39 -0.55 8.24 7.89 3hheA1 VAL 39 HA 0.07 0.02 0.60 -0.75 4.13 4.06 3hheA1 VAL 39 HB 0.08 0.16 0.12 -0.04 2.12 2.44 3hheA1 VAL 39 HG13 0.05 -0.03 -0.19 -0.04 0.97 0.76 3hheA1 VAL 39 HG23 0.22 -0.02 -0.09 -0.04 0.95 1.02 3hheA1 GLU 40 H 0.03 0.14 0.17 -0.55 8.60 8.39 3hheA1 GLU 40 HA 0.02 0.18 0.86 -0.75 4.29 4.59 3hheA1 GLU 40 HB2 0.03 0.01 0.02 -0.04 2.09 2.11 3hheA1 GLU 40 HB3 0.02 -0.01 0.07 -0.04 1.99 2.02 3hheA1 GLU 40 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 3hheA1 GLU 40 HG3 0.02 0.17 -0.47 -0.04 2.34 2.02 3hheA1 ASP 41 H 0.01 0.09 0.15 -0.55 8.40 8.11 3hheA1 ASP 41 HA 0.01 0.11 0.53 -0.75 4.63 4.52 3hheA1 ASP 41 HB2 0.01 -0.02 0.16 -0.04 2.71 2.81 3hheA1 ASP 41 HB3 0.00 0.03 0.03 -0.04 2.70 2.72 3hheA1 ASP 42 H 0.00 0.56 0.37 -0.55 8.40 8.78 3hheA1 ASP 42 HA 0.00 -0.02 0.26 -0.75 4.63 4.12 3hheA1 ASP 42 HB2 0.00 0.16 0.09 -0.04 2.71 2.93 3hheA1 ASP 42 HB3 0.00 -0.05 0.16 -0.04 2.70 2.78 3hheA1 MET 43 H 0.01 0.34 -0.15 -0.55 8.47 8.11 3hheA1 MET 43 HA -0.00 0.07 0.76 -0.75 4.52 4.59 3hheA1 MET 43 HB2 0.01 0.26 0.15 -0.04 2.15 2.53 3hheA1 MET 43 HB3 -0.00 -0.06 -0.11 -0.04 2.03 1.82 3hheA1 MET 43 HG2 -0.01 -0.05 0.05 -0.04 2.63 2.58 3hheA1 MET 43 HG3 0.01 0.07 -0.10 -0.04 2.56 2.50 3hheA1 MET 43 HE3 -0.01 0.02 -0.03 -0.04 2.10 2.04 3hheA1 ARG 44 H -0.01 0.13 0.25 -0.55 8.46 8.28 3hheA1 ARG 44 HA 0.00 0.30 1.00 -0.75 4.34 4.88 3hheA1 ARG 44 HB2 -0.01 -0.10 0.27 -0.04 1.90 2.01 3hheA1 ARG 44 HB3 -0.00 0.05 0.07 -0.04 1.80 1.87 3hheA1 ARG 44 HG2 -0.00 0.00 -0.09 -0.04 1.67 1.54 3hheA1 ARG 44 HG3 -0.00 0.03 -0.05 -0.04 1.67 1.61 3hheA1 ARG 44 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3hheA1 ARG 44 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3hheA1 LEU 45 H 0.00 0.74 0.35 -0.55 8.37 8.92 3hheA1 LEU 45 HA -0.02 0.28 1.12 -0.75 4.35 4.98 3hheA1 LEU 45 HB2 0.03 -0.07 -0.05 -0.04 1.64 1.51 3hheA1 LEU 45 HB3 0.03 0.08 -0.09 -0.04 1.64 1.62 3hheA1 LEU 45 HG 0.02 0.02 -0.31 -0.04 1.64 1.33 3hheA1 LEU 45 HD13 0.09 -0.00 -0.16 -0.04 0.93 0.82 3hheA1 LEU 45 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.72 3hheA1 GLY 46 H -0.03 0.58 0.32 -0.55 8.43 8.75 3hheA1 GLY 46 HA2 0.00 0.16 0.89 -0.51 4.01 4.55 3hheA1 GLY 46 HA3 -0.01 0.00 0.32 -0.51 4.01 3.82 3hheA1 ILE 47 H 0.02 0.86 0.26 -0.55 8.25 8.84 3hheA1 ILE 47 HA 0.01 0.20 1.04 -0.75 4.18 4.68 3hheA1 ILE 47 HB 0.03 -0.09 -0.01 -0.04 1.89 1.78 3hheA1 ILE 47 HG12 0.05 0.00 -0.39 -0.04 1.49 1.11 3hheA1 ILE 47 HG13 0.07 0.02 -0.19 -0.04 1.21 1.07 3hheA1 ILE 47 HG23 0.08 0.02 -0.13 -0.04 0.93 0.86 3hheA1 ILE 47 HD13 0.20 0.05 -0.16 -0.04 0.88 0.92 3hheA1 GLY 48 H -0.04 0.80 0.27 -0.55 8.43 8.92 3hheA1 GLY 48 HA2 0.02 0.03 0.33 -0.51 4.01 3.89 3hheA1 GLY 48 HA3 -0.02 -0.05 0.49 -0.51 4.01 3.91 3hheA1 SER 49 H -0.01 0.18 0.23 -0.55 8.46 8.32 3hheA1 SER 49 HA 0.06 0.23 0.78 -0.75 4.49 4.81 3hheA1 SER 49 HB2 0.04 -0.08 -0.08 -0.04 3.95 3.78 3hheA1 SER 49 HB3 0.08 -0.06 0.04 -0.04 3.93 3.94 3hheA1 GLY 50 H 0.09 0.18 0.09 -0.55 8.43 8.24 3hheA1 GLY 50 HA2 0.02 0.09 0.31 -0.51 4.01 3.92 3hheA1 GLY 50 HA3 -0.00 0.17 0.81 -0.51 4.01 4.47 3hheA1 SER 51 H 0.01 0.20 0.15 -0.55 8.46 8.27 3hheA1 SER 51 HA 0.05 0.12 0.15 -0.75 4.49 4.06 3hheA1 SER 51 HB2 0.02 0.09 0.02 -0.04 3.95 4.05 3hheA1 SER 51 HB3 0.01 0.05 0.10 -0.04 3.93 4.05 3hheA1 THR 52 H 0.01 0.04 -0.17 -0.55 8.28 7.61 3hheA1 THR 52 HA 0.03 0.11 0.38 -0.75 4.39 4.16 3hheA1 THR 52 HB -0.02 0.00 -0.01 -0.04 4.32 4.25 3hheA1 THR 52 HG23 0.00 0.04 -0.25 -0.04 1.22 0.98 3hheA1 VAL 53 H 0.02 0.05 -0.37 -0.55 8.24 7.39 3hheA1 VAL 53 HA 0.06 0.15 0.37 -0.75 4.13 3.96 3hheA1 VAL 53 HB 0.04 -0.06 -0.35 -0.04 2.12 1.72 3hheA1 VAL 53 HG13 0.07 0.07 -0.28 -0.04 0.97 0.79 3hheA1 VAL 53 HG23 -0.05 -0.03 -0.16 -0.04 0.95 0.67 3hheA1 ASN 54 H 0.08 0.34 -0.36 -0.55 8.53 8.04 3hheA1 ASN 54 HA 0.09 0.07 0.46 -0.75 4.76 4.63 3hheA1 ASN 54 HB2 0.11 0.12 0.01 -0.04 2.88 3.09 3hheA1 ASN 54 HB3 0.17 0.03 0.02 -0.04 2.79 2.97 3hheA1 ASN 54 HD21 0.20 -0.14 -0.16 -0.04 7.03 6.90 3hheA1 ASN 54 HD22 0.15 0.04 -0.11 -0.04 7.74 7.78 3hheA1 GLU 55 H 0.07 0.26 -0.40 -0.55 8.60 7.98 3hheA1 GLU 55 HA -0.01 0.12 0.71 -0.75 4.29 4.37 3hheA1 GLU 55 HB2 0.06 0.16 -0.04 -0.04 2.09 2.22 3hheA1 GLU 55 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.96 3hheA1 GLU 55 HG2 0.04 0.08 -0.00 -0.04 2.34 2.42 3hheA1 GLU 55 HG3 0.03 -0.06 -0.05 -0.04 2.34 2.22 3hheA1 PHE 56 H 0.18 0.16 -0.38 -0.55 8.34 7.75 3hheA1 PHE 56 HA -0.03 0.11 0.47 -0.75 4.62 4.41 3hheA1 PHE 56 HB2 -0.00 -0.02 0.01 -0.04 3.15 3.10 3hheA1 PHE 56 HB3 -0.01 0.03 0.10 -0.04 3.06 3.15 3hheA1 PHE 56 HD2 0.00 0.05 -0.12 -0.04 7.28 7.17 3hheA1 PHE 56 HE2 0.02 0.03 -0.18 -0.04 7.38 7.20 3hheA1 PHE 56 HZ 0.00 0.06 -0.13 -0.04 7.32 7.21 3hheA1 ILE 57 H 0.07 0.31 -0.13 -0.55 8.25 7.95 3hheA1 ILE 57 HA -0.13 0.05 0.26 -0.75 4.18 3.61 3hheA1 ILE 57 HB -0.01 0.04 0.03 -0.04 1.89 1.91 3hheA1 ILE 57 HG12 0.13 -0.00 -0.07 -0.04 1.49 1.51 3hheA1 ILE 57 HG13 0.18 0.17 0.02 -0.04 1.21 1.54 3hheA1 ILE 57 HG23 0.04 -0.01 -0.34 -0.04 0.93 0.57 3hheA1 ILE 57 HD13 0.05 -0.01 -0.07 -0.04 0.88 0.81 3hheA1 PRO 58 HA -0.84 0.13 0.46 -0.51 4.44 3.68 3hheA1 PRO 58 HB2 -0.62 0.04 -0.05 -0.04 2.28 1.60 3hheA1 PRO 58 HB3 -2.41 0.03 0.05 -0.04 2.02 -0.35 3hheA1 PRO 58 HG2 -0.31 0.07 0.00 -0.04 2.03 1.75 3hheA1 PRO 58 HG3 -0.49 0.02 0.05 -0.04 2.03 1.56 3hheA1 PRO 58 HD2 -0.18 -0.01 -0.59 -0.04 3.68 2.85 3hheA1 PRO 58 HD3 -0.23 0.10 0.03 -0.04 3.65 3.51 3hheA1 LEU 59 H -0.29 0.25 -0.38 -0.55 8.37 7.41 3hheA1 LEU 59 HA -0.18 -0.00 0.34 -0.75 4.35 3.76 3hheA1 LEU 59 HB2 -0.32 0.16 0.06 -0.04 1.64 1.51 3hheA1 LEU 59 HB3 -0.17 -0.01 -0.04 -0.04 1.64 1.38 3hheA1 LEU 59 HG -0.13 0.17 0.09 -0.04 1.64 1.73 3hheA1 LEU 59 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.73 3hheA1 LEU 59 HD23 -0.08 -0.03 -0.01 -0.04 0.89 0.73 3hheA1 LEU 60 H -0.49 0.53 -0.17 -0.55 8.37 7.69 3hheA1 LEU 60 HA -0.27 0.03 0.48 -0.75 4.35 3.83 3hheA1 LEU 60 HB2 -0.81 -0.01 0.03 -0.04 1.64 0.81 3hheA1 LEU 60 HB3 -0.33 0.12 0.10 -0.04 1.64 1.50 3hheA1 LEU 60 HG -0.09 0.03 -0.29 -0.04 1.64 1.24 3hheA1 LEU 60 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.73 3hheA1 LEU 60 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.72 3hheA1 GLY 61 H -0.17 0.51 -0.14 -0.55 8.43 8.09 3hheA1 GLY 61 HA2 -0.01 0.02 0.39 -0.51 4.01 3.89 3hheA1 GLY 61 HA3 0.03 0.19 0.37 -0.51 4.01 4.09 3hheA1 GLU 62 H -0.11 0.58 -0.09 -0.55 8.60 8.44 3hheA1 GLU 62 HA -0.01 0.00 0.43 -0.75 4.29 3.96 3hheA1 GLU 62 HB2 -0.08 0.15 0.15 -0.04 2.09 2.26 3hheA1 GLU 62 HB3 -0.04 -0.06 -0.00 -0.04 1.99 1.85 3hheA1 GLU 62 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 3hheA1 GLU 62 HG3 -0.04 0.04 0.00 -0.04 2.34 2.31 3hheA1 ARG 63 H -0.08 0.42 -0.33 -0.55 8.46 7.91 3hheA1 ARG 63 HA -0.03 0.02 0.45 -0.75 4.34 4.02 3hheA1 ARG 63 HB2 -0.08 0.18 0.16 -0.04 1.90 2.12 3hheA1 ARG 63 HB3 -0.04 -0.08 -0.01 -0.04 1.80 1.63 3hheA1 ARG 63 HG2 -0.04 -0.06 -0.01 -0.04 1.67 1.51 3hheA1 ARG 63 HG3 -0.08 0.13 0.02 -0.04 1.67 1.70 3hheA1 ARG 63 HD2 -0.04 -0.05 -0.06 -0.04 3.22 3.03 3hheA1 ARG 63 HD3 -0.06 0.02 -0.04 -0.04 3.22 3.11 3hheA1 VAL 64 H -0.04 0.48 -0.11 -0.55 8.24 8.02 3hheA1 VAL 64 HA -0.01 0.11 0.51 -0.75 4.13 3.99 3hheA1 VAL 64 HB -0.00 0.13 0.16 -0.04 2.12 2.37 3hheA1 VAL 64 HG13 0.01 0.04 0.06 -0.04 0.97 1.03 3hheA1 VAL 64 HG23 -0.02 0.04 -0.01 -0.04 0.95 0.93 3hheA1 ALA 65 H -0.00 0.55 -0.16 -0.55 8.40 8.24 3hheA1 ALA 65 HA 0.01 0.03 0.51 -0.75 4.34 4.14 3hheA1 ALA 65 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3hheA1 ASN 66 H -0.01 0.25 -0.61 -0.55 8.53 7.61 3hheA1 ASN 66 HA -0.00 0.15 0.92 -0.75 4.76 5.07 3hheA1 ASN 66 HB2 -0.01 0.06 0.15 -0.04 2.88 3.03 3hheA1 ASN 66 HB3 -0.01 -0.09 0.21 -0.04 2.79 2.87 3hheA1 ASN 66 HD21 -0.01 -0.09 -0.03 -0.04 7.03 6.86 3hheA1 ASN 66 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.66 3hheA1 GLY 67 H -0.00 0.44 -0.35 -0.55 8.43 7.97 3hheA1 GLY 67 HA2 -0.00 -0.03 0.26 -0.51 4.01 3.73 3hheA1 GLY 67 HA3 -0.00 0.12 0.80 -0.51 4.01 4.41 3hheA1 LEU 68 H -0.01 0.47 -0.04 -0.55 8.37 8.24 3hheA1 LEU 68 HA -0.00 -0.06 0.39 -0.75 4.35 3.92 3hheA1 LEU 68 HB2 -0.01 0.02 -0.06 -0.04 1.64 1.55 3hheA1 LEU 68 HB3 -0.02 -0.01 -0.33 -0.04 1.64 1.24 3hheA1 LEU 68 HG -0.00 -0.01 -0.54 -0.04 1.64 1.05 3hheA1 LEU 68 HD13 0.00 -0.00 -0.29 -0.04 0.93 0.60 3hheA1 LEU 68 HD23 -0.02 0.00 -0.21 -0.04 0.89 0.63 3hheA1 ARG 69 H 0.00 0.04 0.22 -0.55 8.46 8.17 3hheA1 ARG 69 HA 0.00 0.24 0.93 -0.75 4.34 4.76 3hheA1 ARG 69 HB2 0.00 -0.21 0.28 -0.04 1.90 1.93 3hheA1 ARG 69 HB3 0.00 0.02 0.08 -0.04 1.80 1.86 3hheA1 ARG 69 HG2 0.00 0.08 0.00 -0.04 1.67 1.71 3hheA1 ARG 69 HG3 0.00 0.15 0.06 -0.04 1.67 1.85 3hheA1 ARG 69 HD2 0.00 -0.02 0.02 -0.04 3.22 3.19 3hheA1 ARG 69 HD3 0.00 0.02 0.03 -0.04 3.22 3.23 3hheA1 VAL 70 H 0.01 0.38 0.20 -0.55 8.24 8.27 3hheA1 VAL 70 HA 0.01 0.20 0.64 -0.75 4.13 4.22 3hheA1 VAL 70 HB 0.02 0.00 -0.08 -0.04 2.12 2.01 3hheA1 VAL 70 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 3hheA1 VAL 70 HG23 0.00 -0.00 -0.18 -0.04 0.95 0.73 3hheA1 THR 71 H 0.01 0.52 0.27 -0.55 8.28 8.53 3hheA1 THR 71 HA 0.01 0.19 0.70 -0.75 4.39 4.54 3hheA1 THR 71 HB 0.01 -0.05 -0.00 -0.04 4.32 4.23 3hheA1 THR 71 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 3hheA1 CYS 72 H 0.01 0.42 0.16 -0.55 8.50 8.54 3hheA1 CYS 72 HA 0.01 0.31 1.00 -0.75 4.58 5.15 3hheA1 CYS 72 HB2 0.00 0.13 0.00 -0.04 2.97 3.07 3hheA1 CYS 72 HB3 0.02 -0.08 -0.15 -0.04 2.97 2.72 3hheA1 VAL 73 H 0.01 0.80 0.37 -0.55 8.24 8.87 3hheA1 VAL 73 HA 0.00 0.20 0.91 -0.75 4.13 4.49 3hheA1 VAL 73 HB -0.00 -0.02 0.10 -0.04 2.12 2.16 3hheA1 VAL 73 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 3hheA1 VAL 73 HG23 -0.00 0.02 -0.35 -0.04 0.95 0.57 3hheA1 ALA 74 H -0.00 0.19 0.10 -0.55 8.40 8.14 3hheA1 ALA 74 HA 0.02 0.21 0.66 -0.75 4.34 4.47 3hheA1 ALA 74 HB3 -0.01 -0.01 -0.00 -0.04 1.41 1.35 3hheA1 THR 75 H 0.05 0.32 0.24 -0.55 8.28 8.35 3hheA1 THR 75 HA 0.13 0.25 0.78 -0.75 4.39 4.79 3hheA1 THR 75 HB 0.11 -0.17 -0.04 -0.04 4.32 4.19 3hheA1 THR 75 HG23 0.07 0.06 -0.27 -0.04 1.22 1.04 3hheA1 SER 76 H 0.07 0.27 0.03 -0.55 8.46 8.28 3hheA1 SER 76 HA 0.06 0.17 0.58 -0.75 4.49 4.55 3hheA1 SER 76 HB2 0.09 -0.01 0.14 -0.04 3.95 4.12 3hheA1 SER 76 HB3 0.07 0.12 -0.22 -0.04 3.93 3.87 3hheA1 GLN 77 H 0.08 0.19 0.16 -0.55 8.47 8.35 3hheA1 GLN 77 HA 0.06 0.18 0.51 -0.75 4.36 4.36 3hheA1 GLN 77 HB2 0.09 -0.02 0.15 -0.04 2.15 2.33 3hheA1 GLN 77 HB3 0.08 0.09 0.05 -0.04 2.02 2.20 3hheA1 GLN 77 HG2 0.06 0.07 0.03 -0.04 2.40 2.51 3hheA1 GLN 77 HG3 0.05 -0.07 0.09 -0.04 2.39 2.41 3hheA1 GLN 77 HE21 0.01 0.07 0.02 -0.04 6.97 7.03 3hheA1 GLN 77 HE22 0.02 -0.03 0.04 -0.04 7.69 7.68 3hheA1 TYR 78 H 0.20 0.07 -0.02 -0.55 8.29 7.98 3hheA1 TYR 78 HA 0.04 0.17 0.52 -0.75 4.56 4.54 3hheA1 TYR 78 HB2 0.04 0.05 0.09 -0.04 3.06 3.21 3hheA1 TYR 78 HB3 0.04 -0.08 0.06 -0.04 2.98 2.95 3hheA1 TYR 78 HD2 0.04 -0.04 -0.07 -0.04 7.15 7.04 3hheA1 TYR 78 HE2 0.05 0.04 -0.04 -0.04 6.85 6.86 3hheA1 SER 79 H 0.12 -0.02 -0.19 -0.55 8.46 7.81 3hheA1 SER 79 HA -0.03 0.10 0.52 -0.75 4.49 4.32 3hheA1 SER 79 HB2 0.04 -0.16 0.09 -0.04 3.95 3.88 3hheA1 SER 79 HB3 0.03 0.16 0.04 -0.04 3.93 4.12 3hheA1 GLU 80 H -0.00 0.33 -0.34 -0.55 8.60 8.03 3hheA1 GLU 80 HA -0.13 0.08 0.41 -0.75 4.29 3.90 3hheA1 GLU 80 HB2 -0.01 0.03 0.12 -0.04 2.09 2.19 3hheA1 GLU 80 HB3 -0.01 0.05 0.11 -0.04 1.99 2.10 3hheA1 GLU 80 HG2 -0.40 0.01 0.02 -0.04 2.34 1.93 3hheA1 GLU 80 HG3 -0.12 -0.02 0.06 -0.04 2.34 2.22 3hheA1 GLN 81 H -0.06 0.53 -0.02 -0.55 8.47 8.37 3hheA1 GLN 81 HA 0.03 0.04 0.42 -0.75 4.36 4.10 3hheA1 GLN 81 HB2 -0.02 0.10 0.19 -0.04 2.15 2.37 3hheA1 GLN 81 HB3 -0.26 0.03 0.17 -0.04 2.02 1.91 3hheA1 GLN 81 HG2 -0.04 0.01 -0.05 -0.04 2.40 2.27 3hheA1 GLN 81 HG3 0.03 0.00 0.04 -0.04 2.39 2.42 3hheA1 GLN 81 HE21 0.12 -0.02 -0.02 -0.04 6.97 7.02 3hheA1 GLN 81 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 3hheA1 LEU 82 H -0.27 0.51 -0.13 -0.55 8.37 7.94 3hheA1 LEU 82 HA -0.04 0.01 0.35 -0.75 4.35 3.92 3hheA1 LEU 82 HB2 -0.11 0.08 0.11 -0.04 1.64 1.69 3hheA1 LEU 82 HB3 0.09 -0.00 -0.04 -0.04 1.64 1.65 3hheA1 LEU 82 HG -0.83 0.06 0.04 -0.04 1.64 0.88 3hheA1 LEU 82 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 3hheA1 LEU 82 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 3hheA1 CYS 83 H -0.09 0.35 -0.38 -0.55 8.50 7.84 3hheA1 CYS 83 HA 0.04 0.01 0.35 -0.75 4.58 4.22 3hheA1 CYS 83 HB2 -0.20 0.08 0.17 -0.04 2.97 2.97 3hheA1 CYS 83 HB3 -0.10 0.19 -0.05 -0.04 2.97 2.97 3hheA1 HIS 84 H -0.17 0.47 -0.04 -0.55 8.41 8.12 3hheA1 HIS 84 HA -0.01 0.07 0.42 -0.75 4.63 4.35 3hheA1 HIS 84 HB2 -0.04 0.08 0.21 -0.04 3.26 3.47 3hheA1 HIS 84 HB3 -0.03 -0.04 0.02 -0.04 3.20 3.10 3hheA1 HIS 84 HD2 -0.01 -0.08 -0.06 -0.04 6.97 6.77 3hheA1 HIS 84 HE1 0.00 -0.00 0.02 -0.04 7.75 7.72 3hheA1 LYS 85 H -0.01 0.60 -0.05 -0.55 8.42 8.41 3hheA1 LYS 85 HA -0.14 -0.00 0.38 -0.75 4.32 3.80 3hheA1 LYS 85 HB2 -0.18 -0.06 0.07 -0.04 1.87 1.66 3hheA1 LYS 85 HB3 -0.28 0.07 0.09 -0.04 1.79 1.62 3hheA1 LYS 85 HG2 -1.26 0.05 -0.25 -0.04 1.46 -0.04 3hheA1 LYS 85 HG3 -0.39 -0.03 0.04 -0.04 1.46 1.04 3hheA1 LYS 85 HD2 -0.20 -0.05 -0.03 -0.04 1.69 1.37 3hheA1 LYS 85 HD3 -0.38 -0.02 -0.05 -0.04 1.68 1.19 3hheA1 LYS 85 HE2 -0.45 0.03 -0.04 -0.04 2.99 2.48 3hheA1 LYS 85 HE3 -0.21 -0.00 -0.02 -0.04 2.99 2.72 3hheA1 PHE 86 H 0.07 0.40 -0.42 -0.55 8.34 7.84 3hheA1 PHE 86 HA -0.01 0.17 0.85 -0.75 4.62 4.87 3hheA1 PHE 86 HB2 -0.04 0.08 0.02 -0.04 3.15 3.17 3hheA1 PHE 86 HB3 -0.04 -0.04 0.20 -0.04 3.06 3.13 3hheA1 PHE 86 HD2 -0.03 0.14 -0.01 -0.04 7.28 7.33 3hheA1 PHE 86 HE2 -0.02 -0.04 -0.03 -0.04 7.38 7.25 3hheA1 PHE 86 HZ 0.00 -0.04 -0.03 -0.04 7.32 7.21 3hheA1 GLY 87 H 0.05 0.40 -0.31 -0.55 8.43 8.02 3hheA1 GLY 87 HA2 0.05 -0.01 0.26 -0.51 4.01 3.80 3hheA1 GLY 87 HA3 0.05 0.01 0.28 -0.51 4.01 3.84 3hheA1 VAL 88 H 0.06 0.48 -0.17 -0.55 8.24 8.06 3hheA1 VAL 88 HA 0.02 0.17 0.65 -0.75 4.13 4.21 3hheA1 VAL 88 HB 0.01 -0.15 0.07 -0.04 2.12 2.00 3hheA1 VAL 88 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 3hheA1 VAL 88 HG23 0.02 -0.00 -0.14 -0.04 0.95 0.78 3hheA1 PRO 89 HA 0.05 -0.00 0.42 -0.51 4.44 4.39 3hheA1 PRO 89 HB2 0.02 0.01 0.16 -0.04 2.28 2.43 3hheA1 PRO 89 HB3 0.02 -0.03 0.12 -0.04 2.02 2.09 3hheA1 PRO 89 HG2 0.01 0.11 0.22 -0.04 2.03 2.34 3hheA1 PRO 89 HG3 0.02 0.03 0.12 -0.04 2.03 2.16 3hheA1 PRO 89 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 3hheA1 PRO 89 HD3 0.02 0.38 0.37 -0.04 3.65 4.38 3hheA1 ILE 90 H 0.06 0.20 0.23 -0.55 8.25 8.19 3hheA1 ILE 90 HA -0.00 0.21 0.84 -0.75 4.18 4.47 3hheA1 ILE 90 HB 0.12 -0.04 0.16 -0.04 1.89 2.10 3hheA1 ILE 90 HG12 -0.09 0.33 -0.20 -0.04 1.49 1.48 3hheA1 ILE 90 HG13 -0.50 -0.06 -0.01 -0.04 1.21 0.60 3hheA1 ILE 90 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.82 3hheA1 ILE 90 HD13 -0.09 -0.02 -0.06 -0.04 0.88 0.66 3hheA1 SER 91 H 0.01 0.76 0.34 -0.55 8.46 9.02 3hheA1 SER 91 HA 0.02 0.13 0.65 -0.75 4.49 4.53 3hheA1 SER 91 HB2 0.01 0.03 -0.12 -0.04 3.95 3.83 3hheA1 SER 91 HB3 0.01 0.07 -0.06 -0.04 3.93 3.90 3hheA1 THR 92 H 0.00 0.20 0.20 -0.55 8.28 8.14 3hheA1 THR 92 HA -0.00 0.24 0.92 -0.75 4.39 4.80 3hheA1 THR 92 HB -0.01 -0.06 0.13 -0.04 4.32 4.34 3hheA1 THR 92 HG23 0.01 0.04 -0.15 -0.04 1.22 1.07 3hheA1 LEU 93 H -0.02 0.18 0.10 -0.55 8.37 8.07 3hheA1 LEU 93 HA -0.02 0.34 0.23 -0.75 4.35 4.14 3hheA1 LEU 93 HB2 -0.04 -0.09 0.03 -0.04 1.64 1.50 3hheA1 LEU 93 HB3 -0.03 0.09 -0.05 -0.04 1.64 1.62 3hheA1 LEU 93 HG -0.03 -0.10 -0.05 -0.04 1.64 1.42 3hheA1 LEU 93 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 3hheA1 LEU 93 HD23 -0.02 0.10 -0.05 -0.04 0.89 0.89 3hheA1 GLU 94 H -0.02 -0.04 -0.26 -0.55 8.60 7.74 3hheA1 GLU 94 HA -0.01 0.15 0.50 -0.75 4.29 4.17 3hheA1 GLU 94 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.06 3hheA1 GLU 94 HB3 -0.01 -0.08 0.03 -0.04 1.99 1.89 3hheA1 GLU 94 HG2 -0.01 -0.02 -0.04 -0.04 2.34 2.23 3hheA1 GLU 94 HG3 -0.01 0.06 -0.18 -0.04 2.34 2.17 3hheA1 LYS 95 H -0.01 -0.06 -0.24 -0.55 8.42 7.56 3hheA1 LYS 95 HA -0.00 0.12 0.48 -0.75 4.32 4.17 3hheA1 LYS 95 HB2 0.00 -0.09 0.13 -0.04 1.87 1.87 3hheA1 LYS 95 HB3 -0.00 0.05 0.04 -0.04 1.79 1.84 3hheA1 LYS 95 HG2 -0.00 0.05 -0.04 -0.04 1.46 1.43 3hheA1 LYS 95 HG3 -0.00 -0.12 -0.00 -0.04 1.46 1.30 3hheA1 LYS 95 HD2 0.00 0.00 0.03 -0.04 1.69 1.69 3hheA1 LYS 95 HD3 0.00 0.04 0.01 -0.04 1.68 1.68 3hheA1 LYS 95 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3hheA1 LYS 95 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 3hheA1 ILE 96 H -0.01 0.51 -0.05 -0.55 8.25 8.15 3hheA1 ILE 96 HA -0.01 0.26 0.94 -0.75 4.18 4.61 3hheA1 ILE 96 HB -0.01 0.06 -0.05 -0.04 1.89 1.86 3hheA1 ILE 96 HG12 -0.00 -0.07 -0.07 -0.04 1.49 1.31 3hheA1 ILE 96 HG13 -0.01 -0.02 -0.11 -0.04 1.21 1.03 3hheA1 ILE 96 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.70 3hheA1 ILE 96 HD13 -0.00 -0.02 -0.23 -0.04 0.88 0.59 3hheA1 PRO 97 HA -0.02 0.04 0.36 -0.51 4.44 4.32 3hheA1 PRO 97 HB2 -0.01 -0.02 -0.03 -0.04 2.28 2.18 3hheA1 PRO 97 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 3hheA1 PRO 97 HG2 -0.01 -0.02 0.04 -0.04 2.03 2.00 3hheA1 PRO 97 HG3 -0.01 0.01 0.04 -0.04 2.03 2.02 3hheA1 PRO 97 HD2 -0.01 0.10 0.12 -0.04 3.68 3.84 3hheA1 PRO 97 HD3 -0.01 0.27 -0.27 -0.04 3.65 3.61 3hheA1 GLU 98 H -0.01 0.10 -0.21 -0.55 8.60 7.93 3hheA1 GLU 98 HA -0.01 0.41 1.03 -0.75 4.29 4.96 3hheA1 GLU 98 HB2 -0.01 -0.08 0.07 -0.04 2.09 2.03 3hheA1 GLU 98 HB3 -0.01 0.08 0.02 -0.04 1.99 2.04 3hheA1 GLU 98 HG2 -0.01 0.08 -0.22 -0.04 2.34 2.15 3hheA1 GLU 98 HG3 -0.01 -0.07 -0.06 -0.04 2.34 2.16 3hheA1 LEU 99 H -0.01 0.75 0.23 -0.55 8.37 8.79 3hheA1 LEU 99 HA -0.01 0.08 0.69 -0.75 4.35 4.35 3hheA1 LEU 99 HB2 -0.02 -0.03 -0.19 -0.04 1.64 1.36 3hheA1 LEU 99 HB3 -0.02 -0.03 -0.22 -0.04 1.64 1.33 3hheA1 LEU 99 HG -0.01 0.14 -0.24 -0.04 1.64 1.48 3hheA1 LEU 99 HD13 -0.01 -0.01 -0.21 -0.04 0.93 0.66 3hheA1 LEU 99 HD23 -0.01 0.00 -0.35 -0.04 0.89 0.49 3hheA1 ASP 100 H -0.02 0.40 0.34 -0.55 8.40 8.58 3hheA1 ASP 100 HA -0.03 0.08 0.68 -0.75 4.63 4.61 3hheA1 ASP 100 HB2 -0.04 0.09 0.24 -0.04 2.71 2.97 3hheA1 ASP 100 HB3 -0.04 0.00 0.08 -0.04 2.70 2.71 3hheA1 LEU 101 H -0.06 0.35 0.20 -0.55 8.37 8.31 3hheA1 LEU 101 HA -0.17 0.24 0.94 -0.75 4.35 4.61 3hheA1 LEU 101 HB2 -0.22 0.06 -0.28 -0.04 1.64 1.17 3hheA1 LEU 101 HB3 -0.14 -0.04 -0.00 -0.04 1.64 1.41 3hheA1 LEU 101 HG -0.36 -0.05 -0.37 -0.04 1.64 0.82 3hheA1 LEU 101 HD13 -1.12 0.02 -0.08 -0.04 0.93 -0.29 3hheA1 LEU 101 HD23 -0.38 0.00 -0.16 -0.04 0.89 0.31 3hheA1 ASP 102 H -0.12 0.84 0.44 -0.55 8.40 9.02 3hheA1 ASP 102 HA -0.06 0.14 1.06 -0.75 4.63 5.02 3hheA1 ASP 102 HB2 -0.02 0.09 -0.03 -0.04 2.71 2.70 3hheA1 ASP 102 HB3 -0.02 0.00 0.20 -0.04 2.70 2.84 3hheA1 ILE 103 H -0.10 0.61 0.22 -0.55 8.25 8.44 3hheA1 ILE 103 HA -0.15 0.35 1.09 -0.75 4.18 4.72 3hheA1 ILE 103 HB -0.39 -0.03 0.17 -0.04 1.89 1.60 3hheA1 ILE 103 HG12 -0.18 0.01 -0.31 -0.04 1.49 0.98 3hheA1 ILE 103 HG13 -0.31 0.03 -0.14 -0.04 1.21 0.75 3hheA1 ILE 103 HG23 -0.91 -0.02 -0.17 -0.04 0.93 -0.22 3hheA1 ILE 103 HD13 -0.20 0.05 -0.14 -0.04 0.88 0.55 3hheA1 ASP 104 H -0.11 0.73 0.36 -0.55 8.40 8.83 3hheA1 ASP 104 HA -0.09 -0.03 0.91 -0.75 4.63 4.66 3hheA1 ASP 104 HB2 -0.05 0.03 -0.32 -0.04 2.71 2.33 3hheA1 ASP 104 HB3 -0.09 0.16 -0.07 -0.04 2.70 2.65 3hheA1 GLY 105 H -0.09 0.00 0.21 -0.55 8.43 8.01 3hheA1 GLY 105 HA2 -0.10 0.42 0.89 -0.51 4.01 4.71 3hheA1 GLY 105 HA3 -0.09 -0.11 0.42 -0.51 4.01 3.72 3hheA1 ALA 106 H -0.14 0.33 0.22 -0.55 8.40 8.27 3hheA1 ALA 106 HA -0.27 0.00 0.52 -0.75 4.34 3.84 3hheA1 ALA 106 HB3 -0.22 0.08 -0.05 -0.04 1.41 1.18 3hheA1 ASP 107 H -0.35 0.52 0.43 -0.55 8.40 8.45 3hheA1 ASP 107 HA -0.43 0.04 0.66 -0.75 4.63 4.15 3hheA1 ASP 107 HB2 -0.79 0.12 -0.03 -0.04 2.71 1.97 3hheA1 ASP 107 HB3 -2.30 0.05 0.03 -0.04 2.70 0.43 3hheA1 GLU 108 H -0.27 0.35 0.26 -0.55 8.60 8.39 3hheA1 GLU 108 HA -0.11 0.35 0.68 -0.75 4.29 4.46 3hheA1 GLU 108 HB2 -0.10 -0.16 0.05 -0.04 2.09 1.84 3hheA1 GLU 108 HB3 -0.05 0.06 -0.06 -0.04 1.99 1.90 3hheA1 GLU 108 HG2 -0.01 0.24 0.08 -0.04 2.34 2.61 3hheA1 GLU 108 HG3 -0.08 -0.08 -0.30 -0.04 2.34 1.83 3hheA1 ILE 109 H -0.07 0.82 0.21 -0.55 8.25 8.66 3hheA1 ILE 109 HA -0.20 0.22 0.83 -0.75 4.18 4.28 3hheA1 ILE 109 HB -0.10 -0.05 -0.02 -0.04 1.89 1.68 3hheA1 ILE 109 HG12 -0.19 0.05 -0.21 -0.04 1.49 1.09 3hheA1 ILE 109 HG13 -0.14 -0.13 -0.55 -0.04 1.21 0.35 3hheA1 ILE 109 HG23 -0.69 0.03 -0.18 -0.04 0.93 0.04 3hheA1 ILE 109 HD13 -0.07 -0.02 -0.28 -0.04 0.88 0.48 3hheA1 GLY 110 H -0.15 0.73 0.14 -0.55 8.43 8.60 3hheA1 GLY 110 HA2 0.04 0.40 0.79 -0.51 4.01 4.73 3hheA1 GLY 110 HA3 -0.01 -0.08 0.24 -0.51 4.01 3.66 3hheA1 PRO 111 HA 0.15 -0.07 0.48 -0.51 4.44 4.49 3hheA1 PRO 111 HB2 0.04 -0.02 0.11 -0.04 2.28 2.37 3hheA1 PRO 111 HB3 0.06 0.06 0.15 -0.04 2.02 2.25 3hheA1 PRO 111 HG2 0.04 0.01 0.21 -0.04 2.03 2.24 3hheA1 PRO 111 HG3 0.06 0.17 0.23 -0.04 2.03 2.46 3hheA1 PRO 111 HD2 0.03 -0.08 0.18 -0.04 3.68 3.77 3hheA1 PRO 111 HD3 0.07 0.39 0.10 -0.04 3.65 4.17 3hheA1 GLU 112 H 0.13 0.03 0.23 -0.55 8.60 8.45 3hheA1 GLU 112 HA 0.08 0.19 0.39 -0.75 4.29 4.19 3hheA1 MET 113 H -0.19 0.28 -0.29 -0.55 8.47 7.72 3hheA1 MET 113 HA -0.67 0.07 0.19 -0.75 4.52 3.35 3hheA1 MET 113 HB2 -0.26 -0.11 -0.36 -0.04 2.15 1.38 3hheA1 MET 113 HB3 -0.18 0.18 0.14 -0.04 2.03 2.13 3hheA1 MET 113 HG2 -0.29 -0.06 -0.09 -0.04 2.63 2.15 3hheA1 MET 113 HG3 -0.67 -0.02 -0.18 -0.04 2.56 1.65 3hheA1 MET 113 HE3 -0.01 0.02 -0.59 -0.04 2.10 1.48 3hheA1 THR 114 H -0.10 0.46 -0.35 -0.55 8.28 7.74 3hheA1 THR 114 HA -0.02 0.17 0.80 -0.75 4.39 4.59 3hheA1 THR 114 HB -0.02 -0.06 0.01 -0.04 4.32 4.20 3hheA1 THR 114 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 3hheA1 LEU 115 H 0.03 0.49 0.31 -0.55 8.37 8.65 3hheA1 LEU 115 HA -0.12 0.29 1.06 -0.75 4.35 4.82 3hheA1 LEU 115 HB2 -0.22 -0.14 0.00 -0.04 1.64 1.25 3hheA1 LEU 115 HB3 -0.24 0.04 0.13 -0.04 1.64 1.53 3hheA1 LEU 115 HG -0.06 0.11 -0.04 -0.04 1.64 1.61 3hheA1 LEU 115 HD13 -0.21 -0.02 -0.08 -0.04 0.93 0.58 3hheA1 LEU 115 HD23 -0.20 0.02 -0.29 -0.04 0.89 0.37 3hheA1 ILE 116 H -0.14 0.37 0.30 -0.55 8.25 8.24 3hheA1 ILE 116 HA -0.00 0.50 0.77 -0.75 4.18 4.70 3hheA1 ILE 116 HB -0.11 -0.10 0.10 -0.04 1.89 1.74 3hheA1 ILE 116 HG12 0.07 0.06 -0.00 -0.04 1.49 1.57 3hheA1 ILE 116 HG13 0.02 -0.01 -0.26 -0.04 1.21 0.91 3hheA1 ILE 116 HG23 -0.02 -0.00 -0.15 -0.04 0.93 0.71 3hheA1 ILE 116 HD13 0.07 0.01 -0.08 -0.04 0.88 0.84 3hheA1 LYS 117 H -0.05 0.67 0.36 -0.55 8.42 8.84 3hheA1 LYS 117 HA -0.28 -0.08 0.84 -0.75 4.32 4.06 3hheA1 LYS 117 HB2 -0.63 0.13 -0.02 -0.04 1.87 1.31 3hheA1 LYS 117 HB3 -0.32 -0.14 0.06 -0.04 1.79 1.35 3hheA1 LYS 117 HG2 -0.40 -0.10 0.13 -0.04 1.46 1.04 3hheA1 LYS 117 HG3 -0.61 0.01 -0.37 -0.04 1.46 0.45 3hheA1 LYS 117 HD2 -0.58 0.23 0.02 -0.04 1.69 1.32 3hheA1 LYS 117 HD3 -2.10 0.04 -0.10 -0.04 1.68 -0.52 3hheA1 LYS 117 HE2 -0.33 0.07 -0.09 -0.04 2.99 2.60 3hheA1 LYS 117 HE3 -0.41 -0.12 -0.08 -0.04 2.99 2.34 3hheA1 GLY 118 H -0.11 0.06 0.17 -0.55 8.43 8.01 3hheA1 GLY 118 HA2 0.02 -0.16 0.27 -0.51 4.01 3.64 3hheA1 GLY 118 HA3 0.05 0.34 0.77 -0.51 4.01 4.66 3hheA1 GLY 119 H -0.05 0.07 0.00 -0.55 8.43 7.90 3hheA1 GLY 119 HA2 0.15 0.21 0.38 -0.51 4.01 4.24 3hheA1 GLY 119 HA3 0.19 0.08 0.28 -0.51 4.01 4.06 3hheA1 GLY 120 H -0.02 -0.10 -0.29 -0.55 8.43 7.48 3hheA1 GLY 120 HA2 -0.07 0.26 0.59 -0.51 4.01 4.27 3hheA1 GLY 120 HA3 -0.03 -0.07 0.23 -0.51 4.01 3.63 3hheA1 GLY 121 H -0.02 0.39 -0.46 -0.55 8.43 7.79 3hheA1 GLY 121 HA2 0.06 0.12 0.25 -0.51 4.01 3.93 3hheA1 GLY 121 HA3 0.00 0.20 0.47 -0.51 4.01 4.17 3hheA1 ALA 122 H 0.04 -0.02 -0.23 -0.55 8.40 7.64 3hheA1 ALA 122 HA 0.04 0.23 0.83 -0.75 4.34 4.69 3hheA1 ALA 122 HB3 0.05 0.05 0.01 -0.04 1.41 1.49 3hheA1 LEU 123 H 0.09 0.17 -0.34 -0.55 8.37 7.75 3hheA1 LEU 123 HA 0.18 0.01 -0.03 -0.75 4.35 3.76 3hheA1 LEU 123 HB2 0.25 0.17 -0.18 -0.04 1.64 1.84 3hheA1 LEU 123 HB3 0.13 -0.11 -0.13 -0.04 1.64 1.48 3hheA1 LEU 123 HG 0.11 -0.08 -0.16 -0.04 1.64 1.47 3hheA1 LEU 123 HD13 0.11 0.06 -0.47 -0.04 0.93 0.59 3hheA1 LEU 123 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.83 3hheA1 LEU 124 H 0.10 0.06 -0.31 -0.55 8.37 7.67 3hheA1 LEU 124 HA 0.07 0.17 0.30 -0.75 4.35 4.13 3hheA1 LEU 124 HB2 0.12 0.01 0.00 -0.04 1.64 1.73 3hheA1 LEU 124 HB3 0.15 -0.11 0.07 -0.04 1.64 1.71 3hheA1 LEU 124 HG 0.20 0.02 -0.32 -0.04 1.64 1.50 3hheA1 LEU 124 HD13 0.03 0.03 -0.05 -0.04 0.93 0.89 3hheA1 LEU 124 HD23 0.23 0.01 -0.07 -0.04 0.89 1.02 3hheA1 HIS 125 H 0.19 0.06 -0.02 -0.55 8.41 8.11 3hheA1 HIS 125 HA 0.03 0.10 0.46 -0.75 4.63 4.47 3hheA1 HIS 125 HB2 0.05 0.18 0.21 -0.04 3.26 3.67 3hheA1 HIS 125 HB3 0.04 0.05 0.08 -0.04 3.20 3.33 3hheA1 HIS 125 HD2 0.04 -0.09 -0.10 -0.04 6.97 6.78 3hheA1 HIS 125 HE1 0.01 0.05 -0.09 -0.04 7.75 7.69 3hheA1 GLU 126 H 0.17 0.42 -0.20 -0.55 8.60 8.45 3hheA1 GLU 126 HA 0.13 0.04 0.35 -0.75 4.29 4.05 3hheA1 GLU 126 HB2 0.22 -0.00 -0.07 -0.04 2.09 2.19 3hheA1 GLU 126 HB3 0.27 0.03 -0.16 -0.04 1.99 2.09 3hheA1 GLU 126 HG2 0.06 -0.02 -0.02 -0.04 2.34 2.32 3hheA1 GLU 126 HG3 0.09 0.05 -0.04 -0.04 2.34 2.40 3hheA1 LYS 127 H 0.12 0.46 -0.31 -0.55 8.42 8.14 3hheA1 LYS 127 HA -0.26 0.02 0.36 -0.75 4.32 3.69 3hheA1 LYS 127 HB2 -0.25 0.06 0.09 -0.04 1.87 1.72 3hheA1 LYS 127 HB3 -0.18 0.04 0.12 -0.04 1.79 1.73 3hheA1 LYS 127 HG2 -0.42 0.04 -0.05 -0.04 1.46 0.98 3hheA1 LYS 127 HG3 -1.22 -0.06 0.02 -0.04 1.46 0.16 3hheA1 LYS 127 HD2 -0.81 -0.04 -0.05 -0.04 1.69 0.75 3hheA1 LYS 127 HD3 -0.36 -0.05 0.01 -0.04 1.68 1.24 3hheA1 LYS 127 HE2 -0.36 0.01 0.03 -0.04 2.99 2.62 3hheA1 LYS 127 HE3 -0.53 -0.06 0.04 -0.04 2.99 2.39 3hheA1 ILE 128 H -0.00 0.51 0.02 -0.55 8.25 8.23 3hheA1 ILE 128 HA -0.05 0.07 0.43 -0.75 4.18 3.88 3hheA1 ILE 128 HB -0.01 0.01 0.16 -0.04 1.89 2.01 3hheA1 ILE 128 HG12 -0.03 0.03 0.02 -0.04 1.49 1.46 3hheA1 ILE 128 HG13 -0.02 0.02 0.05 -0.04 1.21 1.23 3hheA1 ILE 128 HG23 -0.05 0.00 -0.15 -0.04 0.93 0.70 3hheA1 ILE 128 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.71 3hheA1 VAL 129 H 0.03 0.58 -0.17 -0.55 8.24 8.13 3hheA1 VAL 129 HA -0.01 0.07 0.34 -0.75 4.13 3.78 3hheA1 VAL 129 HB 0.05 0.01 0.03 -0.04 2.12 2.17 3hheA1 VAL 129 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.75 3hheA1 VAL 129 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 3hheA1 ALA 130 H 0.05 0.45 -0.29 -0.55 8.40 8.07 3hheA1 ALA 130 HA 0.03 -0.02 0.34 -0.75 4.34 3.94 3hheA1 ALA 130 HB3 0.11 0.00 0.03 -0.04 1.41 1.51 3hheA1 SER 131 H -0.04 0.45 -0.19 -0.55 8.46 8.13 3hheA1 SER 131 HA -0.03 0.07 0.50 -0.75 4.49 4.27 3hheA1 SER 131 HB2 -0.06 0.09 0.16 -0.04 3.95 4.10 3hheA1 SER 131 HB3 -0.05 -0.04 0.01 -0.04 3.93 3.81 3hheA1 ALA 132 H -0.02 0.27 -0.41 -0.55 8.40 7.70 3hheA1 ALA 132 HA -0.02 0.10 0.68 -0.75 4.34 4.35 3hheA1 ALA 132 HB3 -0.02 0.04 0.14 -0.04 1.41 1.54 3hheA1 SER 133 H -0.01 0.34 -0.55 -0.55 8.46 7.69 3hheA1 SER 133 HA -0.02 0.17 0.77 -0.75 4.49 4.66 3hheA1 SER 133 HB2 -0.01 0.12 -0.06 -0.04 3.95 3.96 3hheA1 SER 133 HB3 -0.04 -0.11 -0.21 -0.04 3.93 3.54 3hheA1 ARG 134 H -0.02 0.52 0.18 -0.55 8.46 8.59 3hheA1 ARG 134 HA -0.00 0.05 0.51 -0.75 4.34 4.14 3hheA1 ARG 134 HB2 -0.02 0.20 0.27 -0.04 1.90 2.30 3hheA1 ARG 134 HB3 -0.00 -0.09 0.14 -0.04 1.80 1.81 3hheA1 ARG 134 HG2 -0.01 0.01 0.03 -0.04 1.67 1.65 3hheA1 ARG 134 HG3 -0.01 0.04 0.10 -0.04 1.67 1.76 3hheA1 ARG 134 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.19 3hheA1 ARG 134 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.14 3hheA1 ALA 135 H -0.04 0.14 -0.16 -0.55 8.40 7.80 3hheA1 ALA 135 HA 0.04 0.17 0.68 -0.75 4.34 4.48 3hheA1 ALA 135 HB3 0.05 0.01 -0.01 -0.04 1.41 1.42 3hheA1 MET 136 H 0.09 0.22 0.21 -0.55 8.47 8.45 3hheA1 MET 136 HA 0.02 0.16 1.07 -0.75 4.52 5.01 3hheA1 MET 136 HB2 0.04 0.15 -0.05 -0.04 2.15 2.25 3hheA1 MET 136 HB3 0.05 0.04 0.10 -0.04 2.03 2.18 3hheA1 MET 136 HG2 0.03 0.05 -0.36 -0.04 2.63 2.30 3hheA1 MET 136 HG3 0.04 -0.05 -0.11 -0.04 2.56 2.39 3hheA1 MET 136 HE3 -0.02 -0.02 -0.16 -0.04 2.10 1.86 3hheA1 PHE 137 H 0.09 0.89 0.35 -0.55 8.34 9.11 3hheA1 PHE 137 HA -0.13 0.17 1.02 -0.75 4.62 4.92 3hheA1 PHE 137 HB2 -0.15 0.04 0.15 -0.04 3.15 3.14 3hheA1 PHE 137 HB3 -0.16 -0.01 -0.06 -0.04 3.06 2.78 3hheA1 PHE 137 HD2 -0.22 -0.08 -0.42 -0.04 7.28 6.52 3hheA1 PHE 137 HE2 -0.71 0.02 -0.09 -0.04 7.38 6.56 3hheA1 PHE 137 HZ -0.28 0.03 -0.07 -0.04 7.32 6.96 3hheA1 VAL 138 H -0.07 0.80 0.40 -0.55 8.24 8.82 3hheA1 VAL 138 HA -0.07 0.32 0.98 -0.75 4.13 4.60 3hheA1 VAL 138 HB -0.11 -0.06 0.10 -0.04 2.12 2.01 3hheA1 VAL 138 HG13 -0.12 -0.02 -0.35 -0.04 0.97 0.44 3hheA1 VAL 138 HG23 -0.11 0.02 -0.16 -0.04 0.95 0.65 3hheA1 ILE 139 H -0.08 0.64 0.29 -0.55 8.25 8.54 3hheA1 ILE 139 HA -0.03 0.35 0.99 -0.75 4.18 4.74 3hheA1 ILE 139 HB -0.01 -0.02 -0.15 -0.04 1.89 1.67 3hheA1 ILE 139 HG12 -0.13 0.11 -0.17 -0.04 1.49 1.25 3hheA1 ILE 139 HG13 -0.06 -0.19 -0.18 -0.04 1.21 0.74 3hheA1 ILE 139 HG23 -0.05 0.03 -0.18 -0.04 0.93 0.69 3hheA1 ILE 139 HD13 -0.11 0.01 -0.29 -0.04 0.88 0.44 3hheA1 ALA 140 H -0.01 0.69 0.29 -0.55 8.40 8.82 3hheA1 ALA 140 HA -0.02 -0.05 0.69 -0.75 4.34 4.21 3hheA1 ALA 140 HB3 -0.03 0.04 -0.18 -0.04 1.41 1.19 3hheA1 ASP 141 H -0.01 0.06 0.14 -0.55 8.40 8.05 3hheA1 ASP 141 HA 0.01 0.29 0.83 -0.75 4.63 5.01 3hheA1 ASP 141 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 3hheA1 ASP 141 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 3hheA1 GLU 142 H 0.01 0.33 0.21 -0.55 8.60 8.61 3hheA1 GLU 142 HA 0.02 0.10 -0.01 -0.75 4.29 3.65 3hheA1 GLU 142 HB2 0.02 0.06 0.09 -0.04 2.09 2.22 3hheA1 GLU 142 HB3 0.01 0.07 0.09 -0.04 1.99 2.13 3hheA1 GLU 142 HG2 0.01 -0.03 0.12 -0.04 2.34 2.40 3hheA1 GLU 142 HG3 0.02 0.08 -0.17 -0.04 2.34 2.22 3hheA1 THR 143 H 0.01 0.01 -0.38 -0.55 8.28 7.37 3hheA1 THR 143 HA 0.02 0.14 0.33 -0.75 4.39 4.13 3hheA1 THR 143 HB 0.03 0.06 0.10 -0.04 4.32 4.46 3hheA1 THR 143 HG23 0.02 -0.02 0.03 -0.04 1.22 1.21 3hheA1 LYS 144 H 0.01 0.36 -0.36 -0.55 8.42 7.88 3hheA1 LYS 144 HA -0.02 0.15 0.46 -0.75 4.32 4.16 3hheA1 LYS 144 HB2 -0.03 0.05 -0.09 -0.04 1.87 1.76 3hheA1 LYS 144 HB3 -0.08 -0.08 -0.16 -0.04 1.79 1.43 3hheA1 LYS 144 HG2 -0.02 -0.01 0.07 -0.04 1.46 1.45 3hheA1 LYS 144 HG3 -0.06 -0.01 0.06 -0.04 1.46 1.41 3hheA1 LYS 144 HD2 -0.09 0.21 0.02 -0.04 1.69 1.78 3hheA1 LYS 144 HD3 -0.02 -0.04 -0.18 -0.04 1.68 1.40 3hheA1 LYS 144 HE2 -0.03 -0.02 0.05 -0.04 2.99 2.94 3hheA1 LYS 144 HE3 -0.02 -0.11 0.02 -0.04 2.99 2.84 3hheA1 MET 145 H 0.04 0.33 -0.30 -0.55 8.47 7.99 3hheA1 MET 145 HA 0.09 0.20 0.61 -0.75 4.52 4.67 3hheA1 MET 145 HB2 0.07 0.11 0.15 -0.04 2.15 2.43 3hheA1 MET 145 HB3 0.15 0.03 -0.05 -0.04 2.03 2.12 3hheA1 MET 145 HG2 0.26 0.03 -0.11 -0.04 2.63 2.77 3hheA1 MET 145 HG3 0.09 -0.09 -0.10 -0.04 2.56 2.42 3hheA1 MET 145 HE3 0.01 -0.02 -0.03 -0.04 2.10 2.02 3hheA1 VAL 146 H 0.08 0.65 0.29 -0.55 8.24 8.71 3hheA1 VAL 146 HA 0.05 0.17 0.97 -0.75 4.13 4.57 3hheA1 VAL 146 HB 0.05 0.01 -0.02 -0.04 2.12 2.12 3hheA1 VAL 146 HG13 0.04 0.00 -0.20 -0.04 0.97 0.77 3hheA1 VAL 146 HG23 0.02 -0.05 -0.30 -0.04 0.95 0.59 3hheA1 LYS 147 H 0.05 0.14 0.16 -0.55 8.42 8.20 3hheA1 LYS 147 HA 0.06 0.12 0.59 -0.75 4.32 4.34 3hheA1 THR 148 H 0.04 0.13 0.02 -0.55 8.28 7.92 3hheA1 THR 148 HA 0.04 0.18 0.81 -0.75 4.39 4.66 3hheA1 THR 148 HB 0.04 0.07 0.01 -0.04 4.32 4.39 3hheA1 THR 148 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.06 3hheA1 LEU 149 H 0.04 0.21 0.10 -0.55 8.37 8.17 3hheA1 LEU 149 HA 0.04 0.02 0.45 -0.75 4.35 4.11 3hheA1 LEU 149 HB2 0.04 0.13 0.07 -0.04 1.64 1.85 3hheA1 LEU 149 HB3 0.05 -0.02 -0.05 -0.04 1.64 1.58 3hheA1 LEU 149 HG 0.02 0.02 0.00 -0.04 1.64 1.63 3hheA1 LEU 149 HD13 0.03 0.01 -0.14 -0.04 0.93 0.79 3hheA1 LEU 149 HD23 -0.01 0.02 -0.26 -0.04 0.89 0.60 3hheA1 GLY 150 H 0.08 0.07 0.09 -0.55 8.43 8.13 3hheA1 GLY 150 HA2 0.12 0.06 0.05 -0.51 4.01 3.73 3hheA1 GLY 150 HA3 0.11 0.10 0.20 -0.51 4.01 3.92 3hheA1 ALA 151 H 0.08 0.16 -0.04 -0.55 8.40 8.06 3hheA1 ALA 151 HA 0.08 0.08 0.51 -0.75 4.34 4.25 3hheA1 ALA 151 HB3 0.07 0.01 0.08 -0.04 1.41 1.54 3hheA1 PHE 152 H 0.18 -0.05 -0.29 -0.55 8.34 7.63 3hheA1 PHE 152 HA -0.06 0.09 0.64 -0.75 4.62 4.54 3hheA1 PHE 152 HB2 -0.03 0.04 -0.02 -0.04 3.15 3.10 3hheA1 PHE 152 HB3 -0.05 -0.07 -0.08 -0.04 3.06 2.82 3hheA1 PHE 152 HD2 -0.07 0.17 -0.17 -0.04 7.28 7.17 3hheA1 PHE 152 HE2 -0.07 -0.02 -0.03 -0.04 7.38 7.22 3hheA1 PHE 152 HZ -0.07 -0.08 0.01 -0.04 7.32 7.14 3hheA1 ALA 153 H -0.56 0.10 0.03 -0.55 8.40 7.42 3hheA1 ALA 153 HA -0.38 0.14 0.33 -0.75 4.34 3.68 3hheA1 ALA 153 HB3 -1.36 -0.03 -0.21 -0.04 1.41 -0.23 3hheA1 LEU 154 H -0.24 0.47 0.28 -0.55 8.37 8.34 3hheA1 LEU 154 HA 0.05 0.08 0.50 -0.75 4.35 4.22 3hheA1 LEU 154 HB2 0.11 0.01 0.09 -0.04 1.64 1.82 3hheA1 LEU 154 HB3 -0.12 -0.01 0.16 -0.04 1.64 1.62 3hheA1 LEU 154 HG 0.09 0.09 -0.19 -0.04 1.64 1.59 3hheA1 LEU 154 HD13 0.15 -0.03 -0.05 -0.04 0.93 0.96 3hheA1 LEU 154 HD23 0.24 -0.01 -0.08 -0.04 0.89 1.00 3hheA1 PRO 155 HA -0.00 0.33 0.93 -0.51 4.44 5.19 3hheA1 PRO 155 HB2 0.08 -0.08 -0.02 -0.04 2.28 2.22 3hheA1 PRO 155 HB3 0.04 0.05 -0.03 -0.04 2.02 2.04 3hheA1 PRO 155 HG2 0.07 -0.17 -0.23 -0.04 2.03 1.65 3hheA1 PRO 155 HG3 0.08 0.09 -0.23 -0.04 2.03 1.93 3hheA1 PRO 155 HD2 0.09 0.04 0.30 -0.04 3.68 4.07 3hheA1 PRO 155 HD3 0.10 0.29 0.22 -0.04 3.65 4.23 3hheA1 ILE 156 H 0.09 0.50 0.25 -0.55 8.25 8.54 3hheA1 ILE 156 HA 0.17 0.12 1.02 -0.75 4.18 4.73 3hheA1 ILE 156 HB 0.21 -0.07 0.13 -0.04 1.89 2.12 3hheA1 ILE 156 HG12 0.17 0.02 -0.16 -0.04 1.49 1.48 3hheA1 ILE 156 HG13 0.05 -0.08 -0.67 -0.04 1.21 0.47 3hheA1 ILE 156 HG23 0.20 0.03 -0.16 -0.04 0.93 0.95 3hheA1 ILE 156 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.74 3hheA1 GLU 157 H 0.10 0.49 0.24 -0.55 8.60 8.88 3hheA1 GLU 157 HA 0.08 0.19 0.70 -0.75 4.29 4.52 3hheA1 GLU 157 HB2 0.08 -0.13 -0.00 -0.04 2.09 2.00 3hheA1 GLU 157 HB3 0.02 -0.04 0.14 -0.04 1.99 2.07 3hheA1 GLU 157 HG2 -0.07 0.03 -0.10 -0.04 2.34 2.16 3hheA1 GLU 157 HG3 0.11 0.18 0.04 -0.04 2.34 2.63 3hheA1 VAL 158 H 0.03 0.77 0.41 -0.55 8.24 8.90 3hheA1 VAL 158 HA -0.00 0.20 1.17 -0.75 4.13 4.75 3hheA1 VAL 158 HB 0.08 0.11 -0.02 -0.04 2.12 2.25 3hheA1 VAL 158 HG13 0.25 0.00 -0.32 -0.04 0.97 0.86 3hheA1 VAL 158 HG23 -0.19 -0.03 -0.25 -0.04 0.95 0.44 3hheA1 ASN 159 H -0.00 0.69 0.31 -0.55 8.53 8.98 3hheA1 ASN 159 HA 0.01 0.10 0.73 -0.75 4.76 4.84 3hheA1 ASN 159 HB2 0.06 0.06 0.17 -0.04 2.88 3.14 3hheA1 ASN 159 HB3 0.07 -0.11 0.07 -0.04 2.79 2.78 3hheA1 ASN 159 HD21 -0.06 0.04 -0.09 -0.04 7.03 6.88 3hheA1 ASN 159 HD22 0.00 0.10 0.08 -0.04 7.74 7.88 3hheA1 PRO 160 HA -0.13 0.03 0.52 -0.51 4.44 4.35 3hheA1 PRO 160 HB2 -0.16 -0.01 0.13 -0.04 2.28 2.20 3hheA1 PRO 160 HB3 -0.36 0.01 0.09 -0.04 2.02 1.72 3hheA1 PRO 160 HG2 -0.59 0.16 0.15 -0.04 2.03 1.71 3hheA1 PRO 160 HG3 -1.93 -0.01 0.07 -0.04 2.03 0.11 3hheA1 PRO 160 HD2 -0.11 0.12 0.32 -0.04 3.68 3.97 3hheA1 PRO 160 HD3 -0.23 0.15 0.43 -0.04 3.65 3.95 3hheA1 PHE 161 H 0.13 0.15 -0.08 -0.55 8.34 7.99 3hheA1 PHE 161 HA 0.02 -0.02 0.43 -0.75 4.62 4.29 3hheA1 PHE 161 HB2 -0.01 0.03 0.10 -0.04 3.15 3.23 3hheA1 PHE 161 HB3 -0.00 0.04 0.08 -0.04 3.06 3.14 3hheA1 PHE 161 HD2 0.01 0.01 -0.09 -0.04 7.28 7.17 3hheA1 PHE 161 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 3hheA1 PHE 161 HZ 0.02 0.01 -0.01 -0.04 7.32 7.29 3hheA1 GLY 162 H -0.45 0.13 0.26 -0.55 8.43 7.83 3hheA1 GLY 162 HA2 -0.31 -0.02 0.36 -0.51 4.01 3.53 3hheA1 GLY 162 HA3 -0.31 0.14 0.30 -0.51 4.01 3.63 3hheA1 ILE 163 H 0.01 0.40 -0.09 -0.55 8.25 8.02 3hheA1 ILE 163 HA 0.15 0.13 0.27 -0.75 4.18 3.97 3hheA1 ILE 163 HB 0.12 0.28 0.12 -0.04 1.89 2.37 3hheA1 ILE 163 HG12 0.30 -0.09 -0.14 -0.04 1.49 1.52 3hheA1 ILE 163 HG13 0.15 0.00 -0.02 -0.04 1.21 1.30 3hheA1 ILE 163 HG23 0.14 -0.01 0.04 -0.04 0.93 1.05 3hheA1 ILE 163 HD13 -0.11 0.00 -0.10 -0.04 0.88 0.63 3hheA1 HIS 164 H 0.16 0.11 -0.15 -0.55 8.41 7.98 3hheA1 HIS 164 HA 0.10 0.08 0.45 -0.75 4.63 4.50 3hheA1 HIS 164 HB2 0.03 0.03 0.11 -0.04 3.26 3.38 3hheA1 HIS 164 HB3 -0.00 -0.00 0.04 -0.04 3.20 3.20 3hheA1 HIS 164 HD2 0.03 -0.09 0.11 -0.04 6.97 6.98 3hheA1 HIS 164 HE1 0.01 0.03 -0.00 -0.04 7.75 7.75 3hheA1 ALA 165 H 0.05 0.17 -0.22 -0.55 8.40 7.85 3hheA1 ALA 165 HA -0.02 0.05 0.49 -0.75 4.34 4.11 3hheA1 ALA 165 HB3 -0.02 0.05 0.09 -0.04 1.41 1.49 3hheA1 THR 166 H 0.11 0.47 -0.15 -0.55 8.28 8.16 3hheA1 THR 166 HA 0.10 0.04 0.50 -0.75 4.39 4.28 3hheA1 THR 166 HB 0.22 0.07 0.10 -0.04 4.32 4.67 3hheA1 THR 166 HG23 0.19 -0.00 -0.21 -0.04 1.22 1.16 3hheA1 ARG 167 H 0.22 0.75 -0.07 -0.55 8.46 8.80 3hheA1 ARG 167 HA -0.19 0.00 0.40 -0.75 4.34 3.79 3hheA1 ARG 167 HB2 0.18 0.00 0.12 -0.04 1.90 2.15 3hheA1 ARG 167 HB3 0.13 0.14 0.17 -0.04 1.80 2.20 3hheA1 ARG 167 HG2 -0.15 0.00 -0.11 -0.04 1.67 1.38 3hheA1 ARG 167 HG3 -0.61 0.00 -0.03 -0.04 1.67 0.99 3hheA1 ARG 167 HD2 0.03 0.01 0.01 -0.04 3.22 3.24 3hheA1 ARG 167 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.11 3hheA1 ILE 168 H 0.08 0.51 -0.12 -0.55 8.25 8.17 3hheA1 ILE 168 HA 0.03 0.01 0.41 -0.75 4.18 3.87 3hheA1 ILE 168 HB 0.01 0.10 0.16 -0.04 1.89 2.12 3hheA1 ILE 168 HG12 0.03 -0.02 0.05 -0.04 1.49 1.51 3hheA1 ILE 168 HG13 0.09 0.04 0.11 -0.04 1.21 1.41 3hheA1 ILE 168 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 3hheA1 ILE 168 HD13 -0.14 -0.02 -0.02 -0.04 0.88 0.67 3hheA1 ALA 169 H 0.05 0.47 -0.27 -0.55 8.40 8.09 3hheA1 ALA 169 HA 0.03 0.01 0.45 -0.75 4.34 4.07 3hheA1 ALA 169 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 3hheA1 ILE 170 H 0.05 0.46 -0.16 -0.55 8.25 8.06 3hheA1 ILE 170 HA 0.11 0.07 0.55 -0.75 4.18 4.15 3hheA1 ILE 170 HB 0.00 0.04 0.10 -0.04 1.89 2.00 3hheA1 ILE 170 HG12 0.15 0.01 -0.03 -0.04 1.49 1.58 3hheA1 ILE 170 HG13 0.11 0.14 0.01 -0.04 1.21 1.43 3hheA1 ILE 170 HG23 0.28 -0.02 -0.13 -0.04 0.93 1.02 3hheA1 ILE 170 HD13 0.17 -0.04 -0.15 -0.04 0.88 0.82 3hheA1 GLU 171 H 0.03 0.58 -0.03 -0.55 8.60 8.64 3hheA1 GLU 171 HA 0.12 0.03 0.50 -0.75 4.29 4.18 3hheA1 GLU 171 HB2 0.03 0.10 0.20 -0.04 2.09 2.37 3hheA1 GLU 171 HB3 0.04 -0.03 0.04 -0.04 1.99 2.00 3hheA1 GLU 171 HG2 0.04 -0.01 0.03 -0.04 2.34 2.37 3hheA1 GLU 171 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 3hheA1 LYS 172 H 0.03 0.58 -0.09 -0.55 8.42 8.38 3hheA1 LYS 172 HA 0.00 -0.00 0.32 -0.75 4.32 3.89 3hheA1 ALA 173 H 0.01 0.59 -0.11 -0.55 8.40 8.35 3hheA1 ALA 173 HA -0.04 0.00 0.53 -0.75 4.34 4.08 3hheA1 ALA 173 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3hheA1 ALA 174 H -0.02 0.64 -0.19 -0.55 8.40 8.28 3hheA1 ALA 174 HA -0.45 -0.06 0.42 -0.75 4.34 3.50 3hheA1 ALA 174 HB3 -0.05 0.04 0.06 -0.04 1.41 1.41 3hheA1 ASP 175 H -0.04 0.60 -0.04 -0.55 8.40 8.37 3hheA1 ASP 175 HA -0.05 0.03 0.47 -0.75 4.63 4.32 3hheA1 ASP 175 HB2 -0.02 0.11 0.18 -0.04 2.71 2.95 3hheA1 ASP 175 HB3 -0.02 -0.06 0.02 -0.04 2.70 2.61 3hheA1 ASN 176 H -0.06 0.55 -0.11 -0.55 8.53 8.37 3hheA1 ASN 176 HA -0.04 -0.01 0.34 -0.75 4.76 4.29 3hheA1 ASN 176 HB2 -0.06 0.11 0.17 -0.04 2.88 3.06 3hheA1 ASN 176 HB3 -0.04 -0.06 0.04 -0.04 2.79 2.68 3hheA1 ASN 176 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.89 3hheA1 ASN 176 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.66 3hheA1 LEU 177 H -0.13 0.42 -0.28 -0.55 8.37 7.83 3hheA1 LEU 177 HA -0.09 0.09 0.63 -0.75 4.35 4.23 3hheA1 LEU 177 HB2 -0.24 0.10 0.06 -0.04 1.64 1.51 3hheA1 LEU 177 HB3 -0.18 -0.11 0.07 -0.04 1.64 1.38 3hheA1 LEU 177 HG -0.11 0.02 -0.08 -0.04 1.64 1.43 3hheA1 LEU 177 HD13 -0.18 -0.01 -0.11 -0.04 0.93 0.59 3hheA1 LEU 177 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.70 3hheA1 GLY 178 H -0.11 0.38 -0.31 -0.55 8.43 7.85 3hheA1 GLY 178 HA2 -0.07 0.03 0.30 -0.51 4.01 3.76 3hheA1 GLY 178 HA3 -0.07 -0.00 0.46 -0.51 4.01 3.88 3hheA1 LEU 179 H -0.21 0.70 0.11 -0.55 8.37 8.43 3hheA1 LEU 179 HA -0.16 0.19 0.96 -0.75 4.35 4.58 3hheA1 LEU 179 HB2 -0.87 -0.06 0.06 -0.04 1.64 0.73 3hheA1 LEU 179 HB3 -1.16 -0.03 -0.04 -0.04 1.64 0.37 3hheA1 LEU 179 HG -0.42 0.04 -0.29 -0.04 1.64 0.93 3hheA1 LEU 179 HD13 -1.10 -0.04 -0.07 -0.04 0.93 -0.32 3hheA1 LEU 179 HD23 -0.20 -0.01 0.02 -0.04 0.89 0.66 3hheA1 SER 180 H 0.09 0.31 0.21 -0.55 8.46 8.52 3hheA1 SER 180 HA 0.15 0.15 0.88 -0.75 4.49 4.91 3hheA1 SER 180 HB2 0.08 0.02 0.02 -0.04 3.95 4.03 3hheA1 SER 180 HB3 0.08 -0.06 -0.03 -0.04 3.93 3.88 3hheA1 GLY 181 H 0.17 0.13 0.06 -0.55 8.43 8.25 3hheA1 GLY 181 HA2 0.09 -0.07 0.34 -0.51 4.01 3.86 3hheA1 GLY 181 HA3 0.18 0.54 0.72 -0.51 4.01 4.95 3hheA1 GLU 182 H -0.01 0.11 0.14 -0.55 8.60 8.29 3hheA1 GLU 182 HA -0.01 0.05 0.51 -0.75 4.29 4.08 3hheA1 GLU 182 HB2 -0.10 0.04 -0.07 -0.04 2.09 1.92 3hheA1 GLU 182 HB3 -0.10 0.02 0.11 -0.04 1.99 1.98 3hheA1 GLU 182 HG2 -0.20 0.01 0.15 -0.04 2.34 2.26 3hheA1 GLU 182 HG3 -0.25 -0.06 0.11 -0.04 2.34 2.10 3hheA1 ILE 183 H -0.04 0.20 0.18 -0.55 8.25 8.04 3hheA1 ILE 183 HA -0.10 0.22 0.78 -0.75 4.18 4.33 3hheA1 ILE 183 HB -0.14 -0.02 0.11 -0.04 1.89 1.79 3hheA1 ILE 183 HG12 -0.29 -0.03 -0.13 -0.04 1.49 0.99 3hheA1 ILE 183 HG13 -0.21 0.10 -0.35 -0.04 1.21 0.71 3hheA1 ILE 183 HG23 -0.45 -0.02 -0.22 -0.04 0.93 0.20 3hheA1 ILE 183 HD13 0.19 0.01 -0.15 -0.04 0.88 0.89 3hheA1 THR 184 H 0.09 0.61 0.17 -0.55 8.28 8.59 3hheA1 THR 184 HA 0.08 0.14 0.89 -0.75 4.39 4.75 3hheA1 THR 184 HB 0.21 -0.02 0.04 -0.04 4.32 4.51 3hheA1 THR 184 HG23 0.05 0.05 -0.12 -0.04 1.22 1.16 3hheA1 LEU 185 H 0.17 0.16 0.15 -0.55 8.37 8.31 3hheA1 LEU 185 HA 0.15 0.14 0.82 -0.75 4.35 4.70 3hheA1 LEU 185 HB2 0.24 -0.03 0.10 -0.04 1.64 1.91 3hheA1 LEU 185 HB3 0.04 -0.01 0.13 -0.04 1.64 1.77 3hheA1 LEU 185 HG -0.15 0.11 -0.17 -0.04 1.64 1.40 3hheA1 LEU 185 HD13 -0.39 0.04 0.03 -0.04 0.93 0.57 3hheA1 LEU 185 HD23 -0.15 -0.01 -0.02 -0.04 0.89 0.68 3hheA1 ARG 186 H 0.02 0.61 0.39 -0.55 8.46 8.93 3hheA1 ARG 186 HA 0.01 0.04 0.55 -0.75 4.34 4.20 3hheA1 ARG 186 HB2 0.01 -0.02 0.06 -0.04 1.90 1.90 3hheA1 ARG 186 HB3 0.06 -0.04 0.17 -0.04 1.80 1.94 3hheA1 ARG 186 HG2 -0.06 0.08 -0.18 -0.04 1.67 1.47 3hheA1 ARG 186 HG3 -0.07 0.00 0.04 -0.04 1.67 1.61 3hheA1 ARG 186 HD2 -0.33 -0.06 -0.10 -0.04 3.22 2.69 3hheA1 ARG 186 HD3 -0.35 0.03 -0.07 -0.04 3.22 2.79 3hheA1 MET 187 H -0.01 0.14 0.24 -0.55 8.47 8.30 3hheA1 MET 187 HA -0.02 0.12 0.86 -0.75 4.52 4.73 3hheA1 MET 187 HB2 -0.01 -0.10 0.07 -0.04 2.15 2.07 3hheA1 MET 187 HB3 -0.02 0.30 -0.09 -0.04 2.03 2.18 3hheA1 MET 187 HG2 -0.02 0.13 -0.07 -0.04 2.63 2.64 3hheA1 MET 187 HG3 -0.02 -0.02 -0.05 -0.04 2.56 2.43 3hheA1 MET 187 HE3 -0.05 0.02 -0.36 -0.04 2.10 1.66 3hheA1 ASN 188 H 0.02 0.92 0.03 -0.55 8.53 8.95 3hheA1 ASN 188 HA 0.05 0.09 0.73 -0.75 4.76 4.88 3hheA1 ASN 188 HB2 0.23 -0.06 -0.04 -0.04 2.88 2.97 3hheA1 ASN 188 HB3 0.06 0.02 0.08 -0.04 2.79 2.91 3hheA1 ASN 188 HD21 0.13 -0.01 0.00 -0.04 7.03 7.11 3hheA1 ASN 188 HD22 0.19 -0.01 0.02 -0.04 7.74 7.89 3hheA1 GLY 189 H 0.00 0.15 -0.05 -0.55 8.43 7.99 3hheA1 GLY 189 HA2 -0.01 0.04 0.31 -0.51 4.01 3.84 3hheA1 GLY 189 HA3 -0.00 0.01 0.59 -0.51 4.01 4.10 3hheA1 ASP 190 H -0.01 0.12 0.22 -0.55 8.40 8.18 3hheA1 ASP 190 HA -0.02 0.14 0.45 -0.75 4.63 4.45 3hheA1 ASP 190 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.77 3hheA1 ASP 190 HB3 -0.02 0.02 0.09 -0.04 2.70 2.75 3hheA1 ASP 191 H -0.02 0.39 -0.13 -0.55 8.40 8.09 3hheA1 ASP 191 HA -0.07 0.22 0.94 -0.75 4.63 4.97 3hheA1 ASP 191 HB2 -0.03 0.00 0.05 -0.04 2.71 2.70 3hheA1 ASP 191 HB3 -0.06 0.10 0.10 -0.04 2.70 2.80 3hheA1 PRO 192 HA -0.19 0.16 0.75 -0.51 4.44 4.64 3hheA1 PRO 192 HB2 -1.38 0.02 -0.02 -0.04 2.28 0.86 3hheA1 PRO 192 HB3 -0.83 0.03 0.11 -0.04 2.02 1.29 3hheA1 PRO 192 HG2 -0.67 0.01 0.07 -0.04 2.03 1.39 3hheA1 PRO 192 HG3 -0.36 0.04 0.04 -0.04 2.03 1.71 3hheA1 PRO 192 HD2 -0.23 0.08 0.20 -0.04 3.68 3.69 3hheA1 PRO 192 HD3 -0.16 0.17 0.18 -0.04 3.65 3.79 3hheA1 PHE 193 H 0.06 0.59 0.24 -0.55 8.34 8.67 3hheA1 PHE 193 HA -0.03 0.04 0.57 -0.75 4.62 4.44 3hheA1 PHE 193 HB2 -0.03 0.03 -0.29 -0.04 3.15 2.83 3hheA1 PHE 193 HB3 -0.03 -0.01 -0.06 -0.04 3.06 2.93 3hheA1 PHE 193 HD2 0.01 -0.03 -0.16 -0.04 7.28 7.06 3hheA1 PHE 193 HE2 0.01 -0.05 -0.07 -0.04 7.38 7.24 3hheA1 PHE 193 HZ 0.00 -0.08 -0.03 -0.04 7.32 7.17 3hheA1 LYS 194 H -0.66 0.15 0.15 -0.55 8.42 7.50 3hheA1 LYS 194 HA 0.02 0.43 0.93 -0.75 4.32 4.94 3hheA1 LYS 194 HB2 0.06 0.06 -0.09 -0.04 1.87 1.85 3hheA1 LYS 194 HB3 -0.17 -0.06 0.10 -0.04 1.79 1.62 3hheA1 LYS 194 HG2 -0.11 0.04 -0.11 -0.04 1.46 1.23 3hheA1 LYS 194 HG3 -0.05 0.05 -0.16 -0.04 1.46 1.26 3hheA1 LYS 194 HD2 0.04 0.02 -0.10 -0.04 1.69 1.62 3hheA1 LYS 194 HD3 0.07 -0.02 -0.05 -0.04 1.68 1.65 3hheA1 LYS 194 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 3hheA1 LYS 194 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.84 3hheA1 THR 195 H -0.10 0.65 0.25 -0.55 8.28 8.53 3hheA1 THR 195 HA -0.20 0.12 0.51 -0.75 4.39 4.07 3hheA1 THR 195 HB 0.00 -0.09 0.18 -0.04 4.32 4.37 3hheA1 THR 195 HG23 0.20 0.08 -0.08 -0.04 1.22 1.38 3hheA1 ASP 196 H -0.13 0.13 0.20 -0.55 8.40 8.06 3hheA1 ASP 196 HA -0.09 0.15 0.56 -0.75 4.63 4.50 3hheA1 ASP 196 HB2 -0.54 -0.09 0.15 -0.04 2.71 2.18 3hheA1 ASP 196 HB3 -0.11 0.10 -0.00 -0.04 2.70 2.65 3hheA1 GLY 197 H -0.10 -0.02 -0.20 -0.55 8.43 7.56 3hheA1 GLY 197 HA2 -0.01 0.18 0.48 -0.51 4.01 4.14 3hheA1 GLY 197 HA3 -0.04 -0.01 0.24 -0.51 4.01 3.69 3hheA1 GLY 198 H -0.20 0.40 -0.70 -0.55 8.43 7.38 3hheA1 GLY 198 HA2 -0.19 0.09 0.23 -0.51 4.01 3.62 3hheA1 GLY 198 HA3 -0.28 0.09 0.46 -0.51 4.01 3.77 3hheA1 HIS 199 H -0.18 -0.14 -0.04 -0.55 8.41 7.50 3hheA1 HIS 199 HA -0.26 0.30 1.06 -0.75 4.63 4.97 3hheA1 HIS 199 HB2 -0.01 -0.18 -0.01 -0.04 3.26 3.02 3hheA1 HIS 199 HB3 -0.05 0.28 0.14 -0.04 3.20 3.53 3hheA1 HIS 199 HD2 -0.09 0.02 -0.09 -0.04 6.97 6.76 3hheA1 HIS 199 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.63 3hheA1 PHE 200 H -0.01 0.60 0.33 -0.55 8.34 8.70 3hheA1 PHE 200 HA -0.02 0.43 0.98 -0.75 4.62 5.26 3hheA1 PHE 200 HB2 -0.15 0.00 -0.00 -0.04 3.15 2.96 3hheA1 PHE 200 HB3 -0.16 -0.03 0.15 -0.04 3.06 2.98 3hheA1 PHE 200 HD2 -0.08 0.12 -0.10 -0.04 7.28 7.18 3hheA1 PHE 200 HE2 -0.04 -0.01 -0.07 -0.04 7.38 7.22 3hheA1 PHE 200 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 3hheA1 ILE 201 H 0.08 0.32 0.25 -0.55 8.25 8.36 3hheA1 ILE 201 HA 0.05 0.30 1.06 -0.75 4.18 4.84 3hheA1 ILE 201 HB 0.17 -0.00 0.04 -0.04 1.89 2.06 3hheA1 ILE 201 HG12 0.13 -0.03 -0.18 -0.04 1.49 1.37 3hheA1 ILE 201 HG13 0.20 0.02 -0.48 -0.04 1.21 0.91 3hheA1 ILE 201 HG23 0.06 -0.04 -0.30 -0.04 0.93 0.61 3hheA1 ILE 201 HD13 0.23 0.00 -0.10 -0.04 0.88 0.97 3hheA1 PHE 202 H 0.10 0.72 0.30 -0.55 8.34 8.91 3hheA1 PHE 202 HA 0.02 0.23 0.98 -0.75 4.62 5.09 3hheA1 PHE 202 HB2 0.02 0.05 0.11 -0.04 3.15 3.29 3hheA1 PHE 202 HB3 -0.04 0.00 -0.19 -0.04 3.06 2.80 3hheA1 PHE 202 HD2 0.04 0.08 -0.31 -0.04 7.28 7.05 3hheA1 PHE 202 HE2 0.05 -0.01 -0.13 -0.04 7.38 7.25 3hheA1 PHE 202 HZ 0.06 -0.01 -0.10 -0.04 7.32 7.23 3hheA1 ASP 203 H 0.14 0.71 0.25 -0.55 8.40 8.95 3hheA1 ASP 203 HA -0.14 0.30 0.96 -0.75 4.63 5.00 3hheA1 ASP 203 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.73 3hheA1 ASP 203 HB3 -0.44 -0.01 -0.16 -0.04 2.70 2.04 3hheA1 ALA 204 H -0.41 0.77 0.14 -0.55 8.40 8.36 3hheA1 ALA 204 HA -0.53 0.20 0.79 -0.75 4.34 4.04 3hheA1 ALA 204 HB3 -1.76 0.01 -0.01 -0.04 1.41 -0.40 3hheA1 PHE 205 H -0.01 0.69 0.12 -0.55 8.34 8.59 3hheA1 PHE 205 HA -0.16 0.01 0.50 -0.75 4.62 4.22 3hheA1 PHE 205 HB2 -0.12 0.02 0.24 -0.04 3.15 3.25 3hheA1 PHE 205 HB3 -0.08 0.02 0.16 -0.04 3.06 3.12 3hheA1 PHE 205 HD2 -0.14 0.16 -0.00 -0.04 7.28 7.25 3hheA1 PHE 205 HE2 -0.13 0.01 -0.04 -0.04 7.38 7.18 3hheA1 PHE 205 HZ -0.13 -0.01 -0.04 -0.04 7.32 7.10 3hheA1 TRP 206 H 0.01 0.30 0.03 -0.55 7.97 7.76 3hheA1 TRP 206 HA 0.05 0.46 0.51 -0.75 4.62 4.88 3hheA1 TRP 206 HB2 0.01 -0.03 -0.06 -0.04 3.23 3.10 3hheA1 TRP 206 HB3 0.01 0.03 0.03 -0.04 3.23 3.26 3hheA1 TRP 206 HD1 0.03 0.11 -0.69 -0.04 7.22 6.62 3hheA1 TRP 206 HE1 -0.00 0.06 -0.28 -0.04 10.20 9.94 3hheA1 TRP 206 HE3 -0.01 -0.02 -0.08 -0.04 7.59 7.43 3hheA1 TRP 206 HZ2 -0.02 0.05 -0.14 -0.04 7.44 7.28 3hheA1 TRP 206 HZ3 -0.03 -0.03 -0.09 -0.04 7.13 6.94 3hheA1 TRP 206 HH2 -0.01 0.01 -0.09 -0.04 7.19 7.05 3hheA1 GLY 207 H 0.16 0.14 -0.25 -0.55 8.43 7.92 3hheA1 GLY 207 HA2 0.11 -0.01 0.15 -0.51 4.01 3.74 3hheA1 GLY 207 HA3 0.12 0.09 0.18 -0.51 4.01 3.89 3hheA1 ARG 208 H 0.14 0.70 -0.18 -0.55 8.46 8.58 3hheA1 ARG 208 HA 0.08 0.23 0.67 -0.75 4.34 4.57 3hheA1 ARG 208 HB2 0.05 0.03 -0.15 -0.04 1.90 1.79 3hheA1 ARG 208 HB3 0.05 0.03 0.06 -0.04 1.80 1.90 3hheA1 ARG 208 HG2 0.03 -0.09 -0.40 -0.04 1.67 1.17 3hheA1 ARG 208 HG3 0.04 0.01 -0.09 -0.04 1.67 1.59 3hheA1 ARG 208 HD2 0.02 -0.02 -0.07 -0.04 3.22 3.11 3hheA1 ARG 208 HD3 0.03 -0.00 -0.05 -0.04 3.22 3.15 3hheA1 ILE 209 H 0.07 0.81 0.02 -0.55 8.25 8.60 3hheA1 ILE 209 HA 0.01 0.21 0.88 -0.75 4.18 4.52 3hheA1 ILE 209 HB 0.06 -0.05 -0.01 -0.04 1.89 1.85 3hheA1 ILE 209 HG12 0.14 -0.06 -0.38 -0.04 1.49 1.15 3hheA1 ILE 209 HG13 0.17 -0.02 -0.16 -0.04 1.21 1.16 3hheA1 ILE 209 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.64 3hheA1 ILE 209 HD13 0.27 0.04 -0.39 -0.04 0.88 0.77 3hheA1 LEU 210 H -0.02 0.26 0.01 -0.55 8.37 8.07 3hheA1 LEU 210 HA 0.01 0.13 0.61 -0.75 4.35 4.35 3hheA1 LEU 210 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 3hheA1 LEU 210 HB3 -0.01 0.01 0.00 -0.04 1.64 1.61 3hheA1 LEU 210 HG 0.01 -0.00 -0.08 -0.04 1.64 1.52 3hheA1 LEU 210 HD13 -0.00 0.02 0.00 -0.04 0.93 0.91 3hheA1 LEU 210 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 3hheA1 GLN 211 H -0.03 0.10 -0.13 -0.55 8.47 7.86 3hheA1 GLN 211 HA -0.01 0.25 0.84 -0.75 4.36 4.69 3hheA1 GLN 211 HB2 -0.05 0.04 0.17 -0.04 2.15 2.28 3hheA1 GLN 211 HB3 -0.03 -0.08 0.14 -0.04 2.02 2.01 3hheA1 GLN 211 HG2 -0.02 -0.06 -0.25 -0.04 2.40 2.03 3hheA1 GLN 211 HG3 -0.03 0.09 -0.00 -0.04 2.39 2.40 3hheA1 GLN 211 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 3hheA1 GLN 211 HE22 -0.02 0.01 0.00 -0.04 7.69 7.64 3hheA1 PRO 212 HA -0.01 0.05 0.26 -0.51 4.44 4.23 3hheA1 PRO 212 HB2 0.03 0.05 -0.10 -0.04 2.28 2.22 3hheA1 PRO 212 HB3 0.03 0.04 -0.02 -0.04 2.02 2.02 3hheA1 PRO 212 HG2 0.02 0.00 0.04 -0.04 2.03 2.05 3hheA1 PRO 212 HG3 0.02 0.10 -0.01 -0.04 2.03 2.10 3hheA1 PRO 212 HD2 0.01 0.24 0.08 -0.04 3.68 3.96 3hheA1 PRO 212 HD3 0.01 0.25 -0.50 -0.04 3.65 3.37 3hheA1 LYS 213 H 0.01 0.19 -0.14 -0.55 8.42 7.92 3hheA1 LYS 213 HA 0.02 0.11 0.43 -0.75 4.32 4.13 3hheA1 LEU 214 H -0.02 0.15 -0.30 -0.55 8.37 7.65 3hheA1 LEU 214 HA -0.02 0.11 0.51 -0.75 4.35 4.20 3hheA1 LEU 214 HB2 -0.04 0.08 0.11 -0.04 1.64 1.75 3hheA1 LEU 214 HB3 -0.04 0.04 0.01 -0.04 1.64 1.61 3hheA1 LEU 214 HG -0.02 -0.10 -0.03 -0.04 1.64 1.46 3hheA1 LEU 214 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 3hheA1 LEU 214 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 3hheA1 LEU 215 H -0.06 0.47 -0.03 -0.55 8.37 8.20 3hheA1 LEU 215 HA -0.11 0.08 0.41 -0.75 4.35 3.97 3hheA1 LEU 215 HB2 -0.15 0.02 0.03 -0.04 1.64 1.50 3hheA1 LEU 215 HB3 -0.07 0.01 0.05 -0.04 1.64 1.59 3hheA1 LEU 215 HG -0.08 -0.01 -0.27 -0.04 1.64 1.24 3hheA1 LEU 215 HD13 -0.32 0.00 -0.04 -0.04 0.93 0.54 3hheA1 LEU 215 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 3hheA1 SER 216 H -0.05 0.50 -0.29 -0.55 8.46 8.08 3hheA1 SER 216 HA -0.35 -0.01 0.41 -0.75 4.49 3.80 3hheA1 SER 216 HB2 0.05 -0.03 0.07 -0.04 3.95 4.00 3hheA1 SER 216 HB3 0.05 0.09 0.12 -0.04 3.93 4.15 3hheA1 GLU 217 H 0.01 0.42 -0.15 -0.55 8.60 8.33 3hheA1 GLU 217 HA 0.04 0.05 0.51 -0.75 4.29 4.14 3hheA1 GLU 217 HB2 -0.00 0.07 0.17 -0.04 2.09 2.29 3hheA1 GLU 217 HB3 0.01 -0.02 0.00 -0.04 1.99 1.94 3hheA1 GLU 217 HG2 0.02 0.26 0.14 -0.04 2.34 2.71 3hheA1 GLU 217 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 3hheA1 ALA 218 H -0.02 0.55 -0.16 -0.55 8.40 8.23 3hheA1 ALA 218 HA 0.00 0.04 0.39 -0.75 4.34 4.01 3hheA1 ALA 218 HB3 -0.04 0.00 0.06 -0.04 1.41 1.39 3hheA1 LEU 219 H -0.00 0.38 -0.33 -0.55 8.37 7.88 3hheA1 LEU 219 HA 0.07 0.04 0.43 -0.75 4.35 4.14 3hheA1 LEU 219 HB2 -0.01 0.06 0.12 -0.04 1.64 1.77 3hheA1 LEU 219 HB3 0.14 -0.06 -0.06 -0.04 1.64 1.62 3hheA1 LEU 219 HG 0.01 0.17 0.02 -0.04 1.64 1.80 3hheA1 LEU 219 HD13 0.10 -0.04 -0.09 -0.04 0.93 0.86 3hheA1 LEU 219 HD23 0.22 -0.02 -0.06 -0.04 0.89 0.99 3hheA1 LEU 220 H 0.11 0.52 -0.08 -0.55 8.37 8.37 3hheA1 LEU 220 HA 0.10 0.07 0.27 -0.75 4.35 4.04 3hheA1 LEU 220 HB2 0.08 0.05 0.13 -0.04 1.64 1.86 3hheA1 LEU 220 HB3 0.05 -0.01 0.02 -0.04 1.64 1.65 3hheA1 LEU 220 HG 0.29 0.03 0.09 -0.04 1.64 2.00 3hheA1 LEU 220 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 3hheA1 LEU 220 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 3hheA1 ALA 221 H 0.04 0.29 -0.48 -0.55 8.40 7.71 3hheA1 ALA 221 HA 0.03 0.03 0.36 -0.75 4.34 4.01 3hheA1 ALA 221 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 3hheA1 ILE 222 H 0.05 0.39 -0.40 -0.55 8.25 7.74 3hheA1 ILE 222 HA 0.04 0.04 0.63 -0.75 4.18 4.15 3hheA1 ILE 222 HB 0.08 0.20 0.18 -0.04 1.89 2.30 3hheA1 ILE 222 HG12 0.05 -0.07 0.00 -0.04 1.49 1.42 3hheA1 ILE 222 HG13 0.05 0.28 0.09 -0.04 1.21 1.59 3hheA1 ILE 222 HG23 0.08 -0.10 -0.08 -0.04 0.93 0.79 3hheA1 ILE 222 HD13 0.07 -0.05 -0.15 -0.04 0.88 0.71 3hheA1 PRO 223 HA 0.04 0.15 0.29 -0.51 4.44 4.41 3hheA1 PRO 223 HB2 0.06 -0.08 0.06 -0.04 2.28 2.28 3hheA1 PRO 223 HB3 0.05 0.01 0.07 -0.04 2.02 2.10 3hheA1 PRO 223 HG2 0.04 -0.04 0.10 -0.04 2.03 2.09 3hheA1 PRO 223 HG3 0.03 0.09 0.12 -0.04 2.03 2.23 3hheA1 PRO 223 HD2 0.04 -0.03 0.24 -0.04 3.68 3.90 3hheA1 PRO 223 HD3 0.03 0.45 0.41 -0.04 3.65 4.50 3hheA1 GLY 224 H 0.07 0.04 -0.25 -0.55 8.43 7.75 3hheA1 GLY 224 HA2 0.07 0.09 0.41 -0.51 4.01 4.07 3hheA1 GLY 224 HA3 0.09 -0.05 0.26 -0.51 4.01 3.79 3hheA1 VAL 225 H 0.06 0.50 -0.33 -0.55 8.24 7.92 3hheA1 VAL 225 HA 0.07 -0.01 0.72 -0.75 4.13 4.15 3hheA1 VAL 225 HB 0.09 0.38 0.13 -0.04 2.12 2.67 3hheA1 VAL 225 HG13 0.13 -0.02 -0.38 -0.04 0.97 0.65 3hheA1 VAL 225 HG23 0.14 -0.07 -0.08 -0.04 0.95 0.90 3hheA1 VAL 226 H -0.05 0.30 0.27 -0.55 8.24 8.21 3hheA1 VAL 226 HA -0.08 0.13 0.49 -0.75 4.13 3.92 3hheA1 VAL 226 HB -0.21 -0.10 -0.04 -0.04 2.12 1.73 3hheA1 VAL 226 HG13 -0.20 -0.02 -0.16 -0.04 0.97 0.55 3hheA1 VAL 226 HG23 -0.63 0.00 -0.13 -0.04 0.95 0.15 3hheA1 GLU 227 H -0.00 0.40 0.22 -0.55 8.60 8.67 3hheA1 GLU 227 HA -0.08 0.21 0.51 -0.75 4.29 4.17 3hheA1 GLU 227 HB2 -0.03 -0.13 -0.27 -0.04 2.09 1.62 3hheA1 GLU 227 HB3 -0.06 -0.05 -0.10 -0.04 1.99 1.74 3hheA1 GLU 227 HG2 -0.08 0.14 0.02 -0.04 2.34 2.37 3hheA1 GLU 227 HG3 -0.12 -0.07 -0.00 -0.04 2.34 2.11 3hheA1 HIS 228 H -0.41 0.31 0.20 -0.55 8.41 7.97 3hheA1 HIS 228 HA 0.08 0.08 0.84 -0.75 4.63 4.88 3hheA1 HIS 228 HB2 0.11 0.01 0.18 -0.04 3.26 3.53 3hheA1 HIS 228 HB3 0.10 0.08 -0.05 -0.04 3.20 3.28 3hheA1 HIS 228 HD2 0.05 0.06 -0.11 -0.04 6.97 6.93 3hheA1 HIS 228 HE1 0.04 0.11 0.06 -0.04 7.75 7.92 3hheA1 GLY 229 H 0.24 0.70 0.30 -0.55 8.43 9.13 3hheA1 GLY 229 HA2 0.33 0.02 0.51 -0.51 4.01 4.36 3hheA1 GLY 229 HA3 0.18 0.17 0.54 -0.51 4.01 4.39 3hheA1 LEU 230 H 0.74 0.11 -0.34 -0.55 8.37 8.34 3hheA1 LEU 230 HA 0.22 0.37 0.99 -0.75 4.35 5.19 3hheA1 LEU 230 HB2 0.36 -0.01 0.10 -0.04 1.64 2.06 3hheA1 LEU 230 HB3 0.17 0.02 -0.06 -0.04 1.64 1.72 3hheA1 LEU 230 HG 0.12 -0.08 -0.06 -0.04 1.64 1.59 3hheA1 LEU 230 HD13 -0.09 0.02 -0.06 -0.04 0.93 0.76 3hheA1 LEU 230 HD23 0.09 0.01 -0.07 -0.04 0.89 0.88 3hheA1 PHE 231 H 0.36 0.39 0.15 -0.55 8.34 8.68 3hheA1 PHE 231 HA -0.00 0.18 0.74 -0.75 4.62 4.78 3hheA1 PHE 231 HB2 -0.04 -0.08 0.16 -0.04 3.15 3.16 3hheA1 PHE 231 HB3 -0.03 0.01 -0.01 -0.04 3.06 2.98 3hheA1 PHE 231 HD2 -0.02 -0.01 -0.37 -0.04 7.28 6.84 3hheA1 PHE 231 HE2 -0.02 0.03 -0.20 -0.04 7.38 7.15 3hheA1 PHE 231 HZ -0.01 -0.06 -0.19 -0.04 7.32 7.02 3hheA1 LEU 232 H 0.03 0.32 0.07 -0.55 8.37 8.25 3hheA1 LEU 232 HA 0.04 0.12 0.93 -0.75 4.35 4.70 3hheA1 LEU 232 HB2 0.03 0.06 0.06 -0.04 1.64 1.75 3hheA1 LEU 232 HB3 0.03 0.03 -0.04 -0.04 1.64 1.61 3hheA1 LEU 232 HG 0.08 -0.04 -0.39 -0.04 1.64 1.24 3hheA1 LEU 232 HD13 0.10 0.04 -0.12 -0.04 0.93 0.92 3hheA1 LEU 232 HD23 0.04 -0.02 -0.17 -0.04 0.89 0.69 3hheA1 GLY 233 H 0.01 0.22 0.11 -0.55 8.43 8.22 3hheA1 GLY 233 HA2 0.00 0.11 0.29 -0.51 4.01 3.90 3hheA1 GLY 233 HA3 0.01 0.05 0.39 -0.51 4.01 3.94 3hheA1 LEU 234 H 0.04 -0.08 -0.46 -0.55 8.37 7.33 3hheA1 LEU 234 HA 0.01 0.32 0.86 -0.75 4.35 4.79 3hheA1 LEU 234 HB2 0.15 -0.16 -0.11 -0.04 1.64 1.48 3hheA1 LEU 234 HB3 0.09 0.00 -0.15 -0.04 1.64 1.54 3hheA1 LEU 234 HG -0.04 0.10 -0.24 -0.04 1.64 1.42 3hheA1 LEU 234 HD13 -0.26 -0.04 -0.04 -0.04 0.93 0.54 3hheA1 LEU 234 HD23 -0.04 0.05 -0.10 -0.04 0.89 0.76 3hheA1 ALA 235 H 0.03 0.01 0.00 -0.55 8.40 7.89 3hheA1 ALA 235 HA 0.01 0.07 0.52 -0.75 4.34 4.19 3hheA1 ALA 235 HB3 -0.07 0.03 0.01 -0.04 1.41 1.34 3hheA1 SER 236 H 0.03 0.53 0.43 -0.55 8.46 8.91 3hheA1 SER 236 HA -0.06 0.21 1.07 -0.75 4.49 4.95 3hheA1 SER 236 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.91 3hheA1 SER 236 HB3 0.00 0.05 0.12 -0.04 3.93 4.06 3hheA1 ARG 237 H -0.16 0.36 0.32 -0.55 8.46 8.43 3hheA1 ARG 237 HA -0.29 0.36 0.88 -0.75 4.34 4.54 3hheA1 ARG 237 HB2 -1.37 -0.10 0.03 -0.04 1.90 0.41 3hheA1 ARG 237 HB3 -0.67 0.02 -0.03 -0.04 1.80 1.08 3hheA1 ARG 237 HG2 -0.56 -0.08 -0.42 -0.04 1.67 0.58 3hheA1 ARG 237 HG3 -1.38 -0.01 -0.11 -0.04 1.67 0.12 3hheA1 ARG 237 HD2 -0.39 -0.04 -0.13 -0.04 3.22 2.62 3hheA1 ARG 237 HD3 -0.32 0.16 0.04 -0.04 3.22 3.07 3hheA1 ALA 238 H -0.13 0.54 0.14 -0.55 8.40 8.41 3hheA1 ALA 238 HA -0.11 0.18 0.97 -0.75 4.34 4.62 3hheA1 ALA 238 HB3 0.01 -0.01 -0.07 -0.04 1.41 1.29 3hheA1 ILE 239 H -0.07 0.89 0.24 -0.55 8.25 8.76 3hheA1 ILE 239 HA -0.02 0.29 0.99 -0.75 4.18 4.70 3hheA1 ILE 239 HB 0.01 -0.01 0.16 -0.04 1.89 2.01 3hheA1 ILE 239 HG12 0.04 0.03 -0.09 -0.04 1.49 1.42 3hheA1 ILE 239 HG13 -0.19 -0.09 -0.32 -0.04 1.21 0.58 3hheA1 ILE 239 HG23 0.09 -0.03 -0.13 -0.04 0.93 0.81 3hheA1 ILE 239 HD13 -0.04 -0.00 -0.12 -0.04 0.88 0.68 3hheA1 VAL 240 H 0.01 0.65 0.17 -0.55 8.24 8.53 3hheA1 VAL 240 HA 0.01 0.40 0.90 -0.75 4.13 4.69 3hheA1 VAL 240 HB 0.03 -0.02 0.01 -0.04 2.12 2.10 3hheA1 VAL 240 HG13 0.03 -0.01 -0.45 -0.04 0.97 0.50 3hheA1 VAL 240 HG23 0.07 0.01 -0.36 -0.04 0.95 0.63 3hheA1 ALA 241 H 0.02 0.49 0.37 -0.55 8.40 8.73 3hheA1 ALA 241 HA 0.02 0.21 0.88 -0.75 4.34 4.70 3hheA1 ALA 241 HB3 0.02 -0.02 0.12 -0.04 1.41 1.49 3hheA1 MET 242 H 0.01 0.94 0.30 -0.55 8.47 9.17 3hheA1 MET 242 HA 0.01 0.04 0.59 -0.75 4.52 4.40 3hheA1 MET 242 HB2 0.01 -0.08 0.08 -0.04 2.15 2.11 3hheA1 MET 242 HB3 0.00 -0.11 0.10 -0.04 2.03 1.99 3hheA1 MET 242 HG2 0.01 0.23 -0.00 -0.04 2.63 2.82 3hheA1 MET 242 HG3 -0.00 -0.01 -0.02 -0.04 2.56 2.49 3hheA1 MET 242 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.99 3hheA1 ALA 243 H 0.01 0.16 0.19 -0.55 8.40 8.22 3hheA1 ALA 243 HA 0.01 0.10 0.44 -0.75 4.34 4.14 3hheA1 ALA 243 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 3hheA1 ASP 244 H 0.01 0.04 -0.20 -0.55 8.40 7.70 3hheA1 ASP 244 HA 0.01 0.19 0.55 -0.75 4.63 4.63 3hheA1 ASP 244 HB2 0.00 0.07 0.16 -0.04 2.71 2.91 3hheA1 ASP 244 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 3hheA1 SER 245 H 0.01 0.39 -0.71 -0.55 8.46 7.60 3hheA1 SER 245 HA 0.01 0.08 0.21 -0.75 4.49 4.04 3hheA1 SER 245 HB2 0.01 0.22 0.09 -0.04 3.95 4.23 3hheA1 SER 245 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 3hheA1 GLN 246 H 0.01 -0.00 -0.48 -0.55 8.47 7.45 3hheA1 GLN 246 HA 0.01 0.12 0.55 -0.75 4.36 4.29 3hheA1 GLN 246 HB2 0.00 0.05 0.02 -0.04 2.15 2.19 3hheA1 GLN 246 HB3 0.00 -0.12 0.03 -0.04 2.02 1.89 3hheA1 GLN 246 HG2 0.01 -0.02 -0.29 -0.04 2.40 2.05 3hheA1 GLN 246 HG3 0.01 0.06 -0.03 -0.04 2.39 2.39 3hheA1 GLN 246 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.90 3hheA1 GLN 246 HE22 0.00 0.03 -0.08 -0.04 7.69 7.61 3hheA1 ILE 247 H 0.02 0.23 0.14 -0.55 8.25 8.09 3hheA1 ILE 247 HA 0.02 0.22 0.91 -0.75 4.18 4.58 3hheA1 ILE 247 HB 0.03 0.00 0.12 -0.04 1.89 2.01 3hheA1 ILE 247 HG12 0.03 -0.07 -0.17 -0.04 1.49 1.24 3hheA1 ILE 247 HG13 0.02 0.06 -0.27 -0.04 1.21 0.98 3hheA1 ILE 247 HG23 0.05 -0.00 -0.31 -0.04 0.93 0.62 3hheA1 ILE 247 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 3hheA1 LYS 248 H 0.01 0.54 0.12 -0.55 8.42 8.53 3hheA1 LYS 248 HA 0.01 0.11 0.67 -0.75 4.32 4.35 3hheA1 LYS 248 HB2 -0.01 -0.00 0.10 -0.04 1.87 1.92 3hheA1 LYS 248 HB3 -0.02 0.05 -0.08 -0.04 1.79 1.70 3hheA1 LYS 248 HG2 -0.00 0.03 -0.10 -0.04 1.46 1.35 3hheA1 LYS 248 HG3 -0.00 -0.05 -0.12 -0.04 1.46 1.25 3hheA1 LYS 248 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.55 3hheA1 LYS 248 HD3 -0.04 0.05 -0.05 -0.04 1.68 1.59 3hheA1 LYS 248 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.93 3hheA1 LYS 248 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.82 3hheA1 VAL 249 H 0.02 0.19 0.16 -0.55 8.24 8.06 3hheA1 VAL 249 HA -0.04 0.18 0.90 -0.75 4.13 4.41 3hheA1 VAL 249 HB 0.04 -0.02 0.18 -0.04 2.12 2.27 3hheA1 VAL 249 HG13 -0.10 0.01 -0.11 -0.04 0.97 0.72 3hheA1 VAL 249 HG23 0.15 0.02 -0.09 -0.04 0.95 0.99 3hheA1 LEU 250 H -0.08 0.71 0.25 -0.55 8.37 8.70 3hheA1 LEU 250 HA -0.07 0.14 0.79 -0.75 4.35 4.45 3hheA1 LEU 250 HB2 0.11 0.02 0.05 -0.04 1.64 1.78 3hheA1 LEU 250 HB3 0.00 0.04 -0.03 -0.04 1.64 1.61 3hheA1 LEU 250 HG -0.03 -0.05 -0.36 -0.04 1.64 1.16 3hheA1 LEU 250 HD13 -0.12 -0.00 -0.11 -0.04 0.93 0.66 3hheA1 LEU 250 HD23 -0.10 0.02 -0.10 -0.04 0.89 0.68 3hheA1 GLU 251 H -0.27 0.09 0.19 -0.55 8.60 8.07 3hheA1 GLU 251 HA -0.30 0.41 0.87 -0.75 4.29 4.52 3hheA1 GLU 251 HB2 -1.70 -0.08 0.11 -0.04 2.09 0.37 3hheA1 GLU 251 HB3 -1.01 0.01 0.18 -0.04 1.99 1.13 3hheA1 GLU 251 HG2 -0.30 0.20 0.01 -0.04 2.34 2.22 3hheA1 GLU 251 HG3 -0.26 -0.03 -0.19 -0.04 2.34 1.82 3hheA1 PRO 252 HA 0.06 0.05 0.27 -0.51 4.44 4.31 3hheA1 PRO 252 HB2 -0.02 -0.03 0.04 -0.04 2.28 2.23 3hheA1 PRO 252 HB3 -0.03 0.23 0.02 -0.04 2.02 2.20 3hheA1 PRO 252 HG2 -0.07 0.06 0.11 -0.04 2.03 2.10 3hheA1 PRO 252 HG3 -0.09 0.20 0.01 -0.04 2.03 2.11 3hheA1 PRO 252 HD2 -0.26 0.04 0.25 -0.04 3.68 3.67 3hheA1 PRO 252 HD3 -0.21 0.51 0.24 -0.04 3.65 4.15 3hheA1 PHE 253 H -0.39 0.17 -0.20 -0.55 8.34 7.37 3hheA1 PHE 253 HA 0.04 0.09 0.44 -0.75 4.62 4.44 3hheA1 PHE 253 HB2 0.01 0.04 0.09 -0.04 3.15 3.25 3hheA1 PHE 253 HB3 0.02 0.02 0.09 -0.04 3.06 3.15 3hheA1 PHE 253 HD2 -0.00 0.06 -0.23 -0.04 7.28 7.07 3hheA1 PHE 253 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 3hheA1 PHE 253 HZ -0.01 0.04 0.00 -0.04 7.32 7.31 3hheA1 ASP 254 H -0.06 0.35 -0.58 -0.55 8.40 7.56 3hheA1 ASP 254 HA 0.08 0.11 0.52 -0.75 4.63 4.58 3hheA1 ASP 254 HB2 -0.17 0.19 0.07 -0.04 2.71 2.77 3hheA1 ASP 254 HB3 -0.29 -0.01 0.08 -0.04 2.70 2.44 3hheA1 PHE 255 H 0.19 0.36 -0.51 -0.55 8.34 7.83 3hheA1 PHE 255 HA 0.01 0.23 0.63 -0.75 4.62 4.73 3hheA1 PHE 255 HB2 -0.02 0.08 0.10 -0.04 3.15 3.27 3hheA1 PHE 255 HB3 -0.01 -0.06 -0.00 -0.04 3.06 2.95 3hheA1 PHE 255 HD2 -0.05 0.08 -0.20 -0.04 7.28 7.07 3hheA1 PHE 255 HE2 -0.06 -0.03 -0.19 -0.04 7.38 7.06 3hheA1 PHE 255 HZ -0.05 -0.06 -0.17 -0.04 7.32 7.00