============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 1 1.040 42.175 11.269 31.605 -99.200 -91.000 TRP6 1 1.020 42.389 9.579 29.955 -99.200 -91.000 TYR 5 0.840 43.296 10.380 23.810 -99.200 -91.000 HIS 15 0.900 28.415 11.102 15.826 -99.200 -91.000 PHE 22 1.000 24.840 19.749 5.028 -99.200 -91.000 HIS 35 0.900 23.779 34.153 9.277 -99.200 -91.000 TYR 39 0.840 17.753 20.192 15.110 -99.200 -91.000 PHE 58 1.000 36.784 31.893 9.467 -99.200 -91.000 TYR 63 0.840 41.335 24.899 17.491 -99.200 -91.000 TYR 71 0.840 41.914 33.095 11.698 -99.200 -91.000 HIS 72 0.900 36.005 30.917 16.935 -99.200 -91.000 TYR 98 0.840 32.380 34.939 6.307 -99.200 -91.000 TYR 124 0.840 24.833 45.779 11.008 -99.200 -91.000 TRP 222 1.040 25.581 15.060 39.253 -99.200 -91.000 TRP6 222 1.020 23.752 15.023 37.751 -99.200 -91.000 HIS 227 0.900 20.482 6.881 40.436 -99.200 -91.000 TYR 250 0.840 16.399 24.121 51.494 -99.200 -91.000 HIS 255 0.900 28.634 20.292 44.927 -99.200 -91.000 PHE 268 1.000 12.684 10.462 31.932 -99.200 -91.000 TYR 287 0.840 0.989 13.480 40.470 -99.200 -91.000 PHE 291 1.000 4.482 19.612 41.400 -99.200 -91.000 PHE 303 1.000 9.113 27.897 48.509 -99.200 -91.000 HIS 304 0.900 7.800 25.765 41.712 -99.200 -91.000 PHE 308 1.000 8.354 14.639 40.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sxjE1 TRP 4 HA 0.09 0.06 0.18 -0.75 4.62 4.19 1sxjE1 TRP 4 HB2 0.05 0.02 0.08 -0.04 3.23 3.34 1sxjE1 TRP 4 HB3 0.06 -0.14 0.09 -0.04 3.23 3.19 1sxjE1 TRP 4 HD1 0.04 -0.00 0.01 -0.04 7.22 7.22 1sxjE1 TRP 4 HE1 0.03 0.04 -0.00 -0.04 10.20 10.23 1sxjE1 TRP 4 HE3 0.11 -0.06 -0.29 -0.04 7.59 7.32 1sxjE1 TRP 4 HZ2 0.03 0.06 -0.03 -0.04 7.44 7.46 1sxjE1 TRP 4 HZ3 -0.11 -0.01 -0.12 -0.04 7.13 6.85 1sxjE1 TRP 4 HH2 -0.00 0.04 -0.08 -0.04 7.19 7.10 1sxjE1 VAL 5 H 0.36 0.16 0.05 -0.55 8.24 8.25 1sxjE1 VAL 5 HA 0.31 0.05 0.24 -0.75 4.13 3.98 1sxjE1 VAL 5 HB 0.14 0.00 0.06 -0.04 2.12 2.28 1sxjE1 VAL 5 HG13 0.10 0.01 -0.21 -0.04 0.97 0.82 1sxjE1 VAL 5 HG23 0.07 0.00 -0.07 -0.04 0.95 0.91 1sxjE1 ASP 6 H 0.17 0.12 -0.44 -0.55 8.40 7.71 1sxjE1 ASP 6 HA 0.10 0.01 0.29 -0.75 4.63 4.26 1sxjE1 ASP 6 HB2 0.06 0.08 -0.09 -0.04 2.71 2.72 1sxjE1 ASP 6 HB3 0.07 0.01 0.00 -0.04 2.70 2.74 1sxjE1 LYS 7 H 0.12 0.52 -0.34 -0.55 8.42 8.17 1sxjE1 LYS 7 HA -0.08 0.02 0.35 -0.75 4.32 3.86 1sxjE1 LYS 7 HB2 -0.12 -0.04 0.10 -0.04 1.87 1.77 1sxjE1 LYS 7 HB3 0.09 0.13 0.16 -0.04 1.79 2.13 1sxjE1 LYS 7 HG2 -0.61 -0.02 -0.05 -0.04 1.46 0.74 1sxjE1 LYS 7 HG3 -1.01 0.01 -0.32 -0.04 1.46 0.10 1sxjE1 LYS 7 HD2 -0.25 0.01 -0.01 -0.04 1.69 1.40 1sxjE1 LYS 7 HD3 -0.24 -0.02 -0.01 -0.04 1.68 1.36 1sxjE1 LYS 7 HE2 -0.37 0.00 -0.06 -0.04 2.99 2.53 1sxjE1 LYS 7 HE3 -0.45 -0.00 -0.10 -0.04 2.99 2.40 1sxjE1 TYR 8 H 0.44 0.14 -0.11 -0.55 8.29 8.21 1sxjE1 TYR 8 HA 0.03 0.14 0.45 -0.75 4.56 4.42 1sxjE1 TYR 8 HB2 0.09 -0.02 0.08 -0.04 3.06 3.17 1sxjE1 TYR 8 HB3 0.05 -0.01 0.13 -0.04 2.98 3.12 1sxjE1 TYR 8 HD2 0.10 0.03 -0.03 -0.04 7.15 7.20 1sxjE1 TYR 8 HE2 -0.06 0.00 -0.05 -0.04 6.85 6.70 1sxjE1 ARG 9 H 0.07 0.49 -0.73 -0.55 8.46 7.74 1sxjE1 ARG 9 HA 0.10 0.09 0.68 -0.75 4.34 4.46 1sxjE1 ARG 9 HB2 0.08 -0.13 -0.07 -0.04 1.90 1.74 1sxjE1 ARG 9 HB3 0.09 0.05 -0.06 -0.04 1.80 1.84 1sxjE1 ARG 9 HG2 0.05 0.30 0.09 -0.04 1.67 2.07 1sxjE1 ARG 9 HG3 0.08 -0.06 -0.28 -0.04 1.67 1.37 1sxjE1 ARG 9 HD2 0.09 -0.13 -0.10 -0.04 3.22 3.04 1sxjE1 ARG 9 HD3 0.08 -0.04 0.01 -0.04 3.22 3.23 1sxjE1 PRO 10 HA 0.05 0.02 0.33 -0.51 4.44 4.33 1sxjE1 PRO 10 HB2 0.06 -0.03 0.07 -0.04 2.28 2.34 1sxjE1 PRO 10 HB3 0.05 0.01 -0.19 -0.04 2.02 1.85 1sxjE1 PRO 10 HG2 0.07 -0.10 0.01 -0.04 2.03 1.97 1sxjE1 PRO 10 HG3 0.07 0.15 -0.01 -0.04 2.03 2.20 1sxjE1 PRO 10 HD2 0.07 -0.03 0.12 -0.04 3.68 3.80 1sxjE1 PRO 10 HD3 0.09 0.32 0.26 -0.04 3.65 4.28 1sxjE1 LYS 11 H 0.01 0.18 0.19 -0.55 8.42 8.25 1sxjE1 LYS 11 HA 0.12 0.14 0.61 -0.75 4.32 4.44 1sxjE1 LYS 11 HB2 -0.08 -0.04 0.15 -0.04 1.87 1.85 1sxjE1 LYS 11 HB3 -0.21 0.01 0.21 -0.04 1.79 1.75 1sxjE1 LYS 11 HG2 0.04 -0.02 -0.09 -0.04 1.46 1.34 1sxjE1 LYS 11 HG3 -0.04 0.17 0.09 -0.04 1.46 1.65 1sxjE1 LYS 11 HD2 -0.20 -0.03 0.04 -0.04 1.69 1.45 1sxjE1 LYS 11 HD3 -0.49 -0.01 0.03 -0.04 1.68 1.16 1sxjE1 LYS 11 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.93 1sxjE1 LYS 11 HE3 -0.04 0.09 0.03 -0.04 2.99 3.03 1sxjE1 SER 12 H 0.05 0.26 -0.70 -0.55 8.46 7.53 1sxjE1 SER 12 HA 0.06 0.23 0.43 -0.75 4.49 4.45 1sxjE1 SER 12 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 1sxjE1 SER 12 HB3 0.01 0.28 -0.16 -0.04 3.93 4.01 1sxjE1 LEU 13 H 0.03 0.31 0.12 -0.55 8.37 8.28 1sxjE1 LEU 13 HA 0.03 0.09 0.49 -0.75 4.35 4.21 1sxjE1 LEU 13 HB2 0.02 0.02 0.08 -0.04 1.64 1.71 1sxjE1 LEU 13 HB3 0.02 0.05 0.05 -0.04 1.64 1.71 1sxjE1 LEU 13 HG 0.02 0.16 -0.00 -0.04 1.64 1.78 1sxjE1 LEU 13 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 1sxjE1 LEU 13 HD23 0.03 -0.03 -0.22 -0.04 0.89 0.64 1sxjE1 ASN 14 H 0.02 0.12 -0.12 -0.55 8.53 8.00 1sxjE1 ASN 14 HA 0.01 0.13 0.41 -0.75 4.76 4.57 1sxjE1 ASN 14 HB2 0.01 -0.02 0.02 -0.04 2.88 2.84 1sxjE1 ASN 14 HB3 0.01 0.03 -0.03 -0.04 2.79 2.76 1sxjE1 ASN 14 HD21 0.00 0.03 -0.01 -0.04 7.03 7.02 1sxjE1 ASN 14 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1sxjE1 ALA 15 H 0.03 0.12 -0.85 -0.55 8.40 7.14 1sxjE1 ALA 15 HA 0.03 0.17 0.61 -0.75 4.34 4.39 1sxjE1 ALA 15 HB3 0.03 0.03 -0.05 -0.04 1.41 1.37 1sxjE1 LEU 16 H 0.04 0.21 -0.25 -0.55 8.37 7.82 1sxjE1 LEU 16 HA 0.06 -0.07 0.40 -0.75 4.35 3.98 1sxjE1 LEU 16 HB2 0.03 0.12 0.18 -0.04 1.64 1.93 1sxjE1 LEU 16 HB3 0.04 -0.06 0.07 -0.04 1.64 1.64 1sxjE1 LEU 16 HG 0.04 -0.03 0.28 -0.04 1.64 1.89 1sxjE1 LEU 16 HD13 0.03 0.01 0.11 -0.04 0.93 1.04 1sxjE1 LEU 16 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.88 1sxjE1 SER 17 H 0.08 0.09 0.22 -0.55 8.46 8.30 1sxjE1 SER 17 HA 0.05 0.21 0.81 -0.75 4.49 4.80 1sxjE1 SER 17 HB2 0.05 -0.08 0.16 -0.04 3.95 4.04 1sxjE1 SER 17 HB3 0.05 0.16 0.02 -0.04 3.93 4.12 1sxjE1 HIS 18 H 0.11 0.18 -0.08 -0.55 8.41 8.07 1sxjE1 HIS 18 HA 0.01 0.12 0.95 -0.75 4.63 4.95 1sxjE1 HIS 18 HB2 0.01 0.03 -0.07 -0.04 3.26 3.19 1sxjE1 HIS 18 HB3 0.02 0.02 0.06 -0.04 3.20 3.26 1sxjE1 HIS 18 HD2 0.01 0.10 0.00 -0.04 6.97 7.04 1sxjE1 HIS 18 HE1 -0.00 -0.04 -0.27 -0.04 7.75 7.39 1sxjE1 ASN 19 H -0.18 0.12 0.11 -0.55 8.53 8.02 1sxjE1 ASN 19 HA -0.20 -0.03 0.39 -0.75 4.76 4.18 1sxjE1 ASN 19 HB2 -1.13 0.09 -0.18 -0.04 2.88 1.61 1sxjE1 ASN 19 HB3 -0.32 0.01 0.19 -0.04 2.79 2.63 1sxjE1 ASN 19 HD21 -0.09 0.03 0.01 -0.04 7.03 6.93 1sxjE1 ASN 19 HD22 -0.17 -0.06 0.07 -0.04 7.74 7.54 1sxjE1 GLU 20 H -0.05 0.14 -0.00 -0.55 8.60 8.14 1sxjE1 GLU 20 HA -0.02 0.17 0.31 -0.75 4.29 3.99 1sxjE1 GLU 20 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.03 1sxjE1 GLU 20 HB3 -0.00 0.08 -0.00 -0.04 1.99 2.03 1sxjE1 GLU 20 HG2 0.00 0.11 -0.11 -0.04 2.34 2.30 1sxjE1 GLU 20 HG3 -0.01 -0.10 0.01 -0.04 2.34 2.20 1sxjE1 GLU 21 H -0.05 0.05 -0.18 -0.55 8.60 7.88 1sxjE1 GLU 21 HA -0.00 0.09 0.34 -0.75 4.29 3.97 1sxjE1 GLU 21 HB2 -0.07 -0.07 0.05 -0.04 2.09 1.97 1sxjE1 GLU 21 HB3 -0.07 0.09 -0.06 -0.04 1.99 1.91 1sxjE1 GLU 21 HG2 -0.02 0.06 0.05 -0.04 2.34 2.38 1sxjE1 GLU 21 HG3 -0.03 -0.06 0.04 -0.04 2.34 2.26 1sxjE1 LEU 22 H -0.06 0.22 -0.35 -0.55 8.37 7.63 1sxjE1 LEU 22 HA 0.07 0.14 0.75 -0.75 4.35 4.55 1sxjE1 LEU 22 HB2 -0.08 0.12 0.10 -0.04 1.64 1.75 1sxjE1 LEU 22 HB3 -0.00 0.04 0.01 -0.04 1.64 1.64 1sxjE1 LEU 22 HG -0.13 -0.15 -0.06 -0.04 1.64 1.26 1sxjE1 LEU 22 HD13 -0.12 0.02 0.02 -0.04 0.93 0.80 1sxjE1 LEU 22 HD23 -0.24 0.01 -0.02 -0.04 0.89 0.60 1sxjE1 THR 23 H -0.02 0.52 0.16 -0.55 8.28 8.39 1sxjE1 THR 23 HA 0.03 0.05 0.42 -0.75 4.39 4.13 1sxjE1 THR 23 HB 0.00 -0.11 0.12 -0.04 4.32 4.29 1sxjE1 THR 23 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 1sxjE1 ASN 24 H 0.04 0.67 -0.22 -0.55 8.53 8.47 1sxjE1 ASN 24 HA 0.02 0.07 0.54 -0.75 4.76 4.64 1sxjE1 ASN 24 HB2 0.05 0.09 0.02 -0.04 2.88 3.00 1sxjE1 ASN 24 HB3 0.03 -0.03 0.00 -0.04 2.79 2.75 1sxjE1 ASN 24 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 1sxjE1 ASN 24 HD22 0.01 0.01 -0.03 -0.04 7.74 7.70 1sxjE1 PHE 25 H 0.18 0.15 -0.34 -0.55 8.34 7.78 1sxjE1 PHE 25 HA -0.01 0.01 0.38 -0.75 4.62 4.24 1sxjE1 PHE 25 HB2 -0.02 0.21 0.32 -0.04 3.15 3.62 1sxjE1 PHE 25 HB3 -0.02 0.09 0.20 -0.04 3.06 3.29 1sxjE1 PHE 25 HD2 -0.01 0.00 -0.04 -0.04 7.28 7.19 1sxjE1 PHE 25 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.29 1sxjE1 PHE 25 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 1sxjE1 LEU 26 H 0.10 0.53 -0.34 -0.55 8.37 8.10 1sxjE1 LEU 26 HA -0.04 0.08 0.46 -0.75 4.35 4.09 1sxjE1 LEU 26 HB2 0.03 0.11 0.10 -0.04 1.64 1.84 1sxjE1 LEU 26 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 1sxjE1 LEU 26 HG 0.10 0.16 -0.01 -0.04 1.64 1.85 1sxjE1 LEU 26 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 1sxjE1 LEU 26 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.86 1sxjE1 LYS 27 H 0.00 0.27 -0.20 -0.55 8.42 7.93 1sxjE1 LYS 27 HA -0.02 0.08 0.47 -0.75 4.32 4.10 1sxjE1 LYS 27 HB2 -0.01 0.02 0.24 -0.04 1.87 2.09 1sxjE1 LYS 27 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.72 1sxjE1 LYS 27 HG2 0.00 -0.06 0.01 -0.04 1.46 1.37 1sxjE1 LYS 27 HG3 0.01 0.30 0.14 -0.04 1.46 1.87 1sxjE1 LYS 27 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.58 1sxjE1 LYS 27 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1sxjE1 LYS 27 HE2 0.01 -0.10 -0.20 -0.04 2.99 2.66 1sxjE1 LYS 27 HE3 0.01 0.10 -0.12 -0.04 2.99 2.94 1sxjE1 SER 28 H -0.05 0.79 0.05 -0.55 8.46 8.70 1sxjE1 SER 28 HA -0.05 0.01 0.33 -0.75 4.49 4.02 1sxjE1 SER 28 HB2 -0.06 -0.05 0.08 -0.04 3.95 3.87 1sxjE1 SER 28 HB3 -0.03 -0.06 0.08 -0.04 3.93 3.87 1sxjE1 LEU 29 H -0.15 0.10 -1.05 -0.55 8.37 6.72 1sxjE1 LEU 29 HA -0.19 0.07 0.67 -0.75 4.35 4.14 1sxjE1 LEU 29 HB2 -0.49 0.28 0.16 -0.04 1.64 1.54 1sxjE1 LEU 29 HB3 -0.17 0.07 0.10 -0.04 1.64 1.60 1sxjE1 LEU 29 HG -0.11 0.01 0.01 -0.04 1.64 1.51 1sxjE1 LEU 29 HD13 -0.26 -0.02 0.07 -0.04 0.93 0.68 1sxjE1 LEU 29 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.64 1sxjE1 SER 30 H -0.07 0.43 -0.21 -0.55 8.46 8.07 1sxjE1 SER 30 HA -0.04 0.10 0.60 -0.75 4.49 4.40 1sxjE1 SER 30 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.97 1sxjE1 SER 30 HB3 -0.02 0.00 0.09 -0.04 3.93 3.96 1sxjE1 ASP 31 H -0.06 0.22 -0.83 -0.55 8.40 7.19 1sxjE1 ASP 31 HA -0.04 0.13 0.62 -0.75 4.63 4.59 1sxjE1 ASP 31 HB2 -0.05 0.10 -0.02 -0.04 2.71 2.70 1sxjE1 ASP 31 HB3 -0.04 -0.08 0.13 -0.04 2.70 2.67 1sxjE1 GLN 32 H -0.04 0.17 -0.55 -0.55 8.47 7.50 1sxjE1 GLN 32 HA -0.04 0.13 0.63 -0.75 4.36 4.33 1sxjE1 GLN 32 HB2 -0.03 0.21 0.15 -0.04 2.15 2.44 1sxjE1 GLN 32 HB3 -0.02 -0.08 0.13 -0.04 2.02 2.02 1sxjE1 GLN 32 HG2 -0.03 0.11 -0.10 -0.04 2.40 2.35 1sxjE1 GLN 32 HG3 -0.04 -0.08 -0.49 -0.04 2.39 1.73 1sxjE1 GLN 32 HE21 -0.02 -0.06 0.00 -0.04 6.97 6.86 1sxjE1 GLN 32 HE22 -0.02 0.00 -0.00 -0.04 7.69 7.63 1sxjE1 PRO 33 HA -0.08 0.07 0.30 -0.51 4.44 4.22 1sxjE1 PRO 33 HB2 -0.15 -0.01 -0.03 -0.04 2.28 2.05 1sxjE1 PRO 33 HB3 -0.21 0.09 0.10 -0.04 2.02 1.96 1sxjE1 PRO 33 HG2 -0.08 0.05 0.05 -0.04 2.03 2.00 1sxjE1 PRO 33 HG3 -0.08 0.14 0.06 -0.04 2.03 2.11 1sxjE1 PRO 33 HD2 -0.07 0.08 -0.04 -0.04 3.68 3.61 1sxjE1 PRO 33 HD3 -0.05 0.11 -0.45 -0.04 3.65 3.21 1sxjE1 ARG 34 H -0.05 -0.01 -1.02 -0.55 8.46 6.83 1sxjE1 ARG 34 HA -0.24 0.26 0.83 -0.75 4.34 4.43 1sxjE1 ARG 34 HB2 -0.12 -0.02 -0.11 -0.04 1.90 1.61 1sxjE1 ARG 34 HB3 -0.06 -0.05 -0.04 -0.04 1.80 1.60 1sxjE1 ARG 34 HG2 -0.05 -0.02 0.17 -0.04 1.67 1.73 1sxjE1 ARG 34 HG3 -0.16 0.14 0.12 -0.04 1.67 1.73 1sxjE1 ARG 34 HD2 -0.08 -0.02 0.00 -0.04 3.22 3.09 1sxjE1 ARG 34 HD3 -0.05 -0.06 0.00 -0.04 3.22 3.07 1sxjE1 ASP 35 H 0.04 0.78 -0.04 -0.55 8.40 8.64 1sxjE1 ASP 35 HA 0.10 0.11 0.57 -0.75 4.63 4.66 1sxjE1 ASP 35 HB2 0.01 0.04 -0.17 -0.04 2.71 2.55 1sxjE1 ASP 35 HB3 0.00 -0.04 0.15 -0.04 2.70 2.77 1sxjE1 LEU 36 H 0.10 0.20 -0.08 -0.55 8.37 8.04 1sxjE1 LEU 36 HA -0.02 0.23 1.00 -0.75 4.35 4.81 1sxjE1 LEU 36 HB2 0.04 0.02 -0.07 -0.04 1.64 1.60 1sxjE1 LEU 36 HB3 0.03 -0.03 0.06 -0.04 1.64 1.67 1sxjE1 LEU 36 HG -0.04 0.08 -0.20 -0.04 1.64 1.44 1sxjE1 LEU 36 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.81 1sxjE1 LEU 36 HD23 0.06 -0.03 -0.10 -0.04 0.89 0.78 1sxjE1 PRO 37 HA -0.15 0.02 0.37 -0.51 4.44 4.18 1sxjE1 PRO 37 HB2 -0.00 0.00 0.02 -0.04 2.28 2.26 1sxjE1 PRO 37 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 1sxjE1 PRO 37 HG2 -0.02 -0.02 0.05 -0.04 2.03 2.01 1sxjE1 PRO 37 HG3 -0.03 0.02 0.02 -0.04 2.03 2.00 1sxjE1 PRO 37 HD2 -0.04 0.08 0.20 -0.04 3.68 3.88 1sxjE1 PRO 37 HD3 -0.03 0.37 0.03 -0.04 3.65 3.98 1sxjE1 HIS 38 H -0.14 0.10 0.21 -0.55 8.41 8.03 1sxjE1 HIS 38 HA -0.02 0.10 0.56 -0.75 4.63 4.52 1sxjE1 HIS 38 HB2 0.01 0.27 0.46 -0.04 3.26 3.96 1sxjE1 HIS 38 HB3 0.01 -0.06 0.20 -0.04 3.20 3.30 1sxjE1 HIS 38 HD2 -0.00 0.07 0.15 -0.04 6.97 7.15 1sxjE1 HIS 38 HE1 -0.02 0.12 -0.02 -0.04 7.75 7.79 1sxjE1 LEU 39 H 0.13 0.72 0.46 -0.55 8.37 9.13 1sxjE1 LEU 39 HA 0.09 0.04 1.03 -0.75 4.35 4.75 1sxjE1 LEU 39 HB2 0.06 0.18 -0.12 -0.04 1.64 1.72 1sxjE1 LEU 39 HB3 0.06 0.01 0.15 -0.04 1.64 1.81 1sxjE1 LEU 39 HG 0.08 -0.02 -0.06 -0.04 1.64 1.59 1sxjE1 LEU 39 HD13 0.06 0.01 -0.08 -0.04 0.93 0.88 1sxjE1 LEU 39 HD23 0.05 -0.04 -0.32 -0.04 0.89 0.53 1sxjE1 LEU 40 H 0.08 0.55 0.18 -0.55 8.37 8.63 1sxjE1 LEU 40 HA 0.06 0.17 0.97 -0.75 4.35 4.80 1sxjE1 LEU 40 HB2 0.06 -0.00 -0.19 -0.04 1.64 1.47 1sxjE1 LEU 40 HB3 0.10 0.11 0.06 -0.04 1.64 1.86 1sxjE1 LEU 40 HG 0.18 -0.06 -0.28 -0.04 1.64 1.44 1sxjE1 LEU 40 HD13 0.06 0.04 -0.16 -0.04 0.93 0.84 1sxjE1 LEU 40 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.73 1sxjE1 LEU 41 H 0.05 0.41 0.13 -0.55 8.37 8.41 1sxjE1 LEU 41 HA -0.05 0.43 0.88 -0.75 4.35 4.85 1sxjE1 LEU 41 HB2 0.02 -0.11 0.05 -0.04 1.64 1.56 1sxjE1 LEU 41 HB3 -0.02 -0.03 -0.11 -0.04 1.64 1.43 1sxjE1 LEU 41 HG 0.03 -0.02 -0.19 -0.04 1.64 1.42 1sxjE1 LEU 41 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 1sxjE1 LEU 41 HD23 0.00 0.04 -0.17 -0.04 0.89 0.73 1sxjE1 TYR 42 H -0.34 0.50 0.32 -0.55 8.29 8.22 1sxjE1 TYR 42 HA 0.01 0.61 0.99 -0.75 4.56 5.41 1sxjE1 TYR 42 HB2 0.01 -0.29 -0.14 -0.04 3.06 2.60 1sxjE1 TYR 42 HB3 0.01 0.08 -0.34 -0.04 2.98 2.69 1sxjE1 TYR 42 HD2 0.00 0.04 -0.26 -0.04 7.15 6.89 1sxjE1 TYR 42 HE2 -0.01 0.03 -0.15 -0.04 6.85 6.68 1sxjE1 GLY 43 H 0.16 0.30 0.49 -0.55 8.43 8.83 1sxjE1 GLY 43 HA2 0.15 -0.05 0.37 -0.51 4.01 3.96 1sxjE1 GLY 43 HA3 0.03 0.23 0.60 -0.51 4.01 4.36 1sxjE1 PRO 44 HA 0.03 0.03 0.39 -0.51 4.44 4.38 1sxjE1 PRO 44 HB2 0.02 0.08 -0.01 -0.04 2.28 2.33 1sxjE1 PRO 44 HB3 0.01 0.03 0.15 -0.04 2.02 2.17 1sxjE1 PRO 44 HG2 0.02 0.04 0.12 -0.04 2.03 2.18 1sxjE1 PRO 44 HG3 0.03 0.04 0.11 -0.04 2.03 2.16 1sxjE1 PRO 44 HD2 0.04 0.27 0.19 -0.04 3.68 4.13 1sxjE1 PRO 44 HD3 0.06 0.06 0.20 -0.04 3.65 3.93 1sxjE1 ASN 45 H 0.02 0.14 0.16 -0.55 8.53 8.29 1sxjE1 ASN 45 HA 0.02 0.13 0.75 -0.75 4.76 4.92 1sxjE1 ASN 45 HB2 0.02 0.03 0.12 -0.04 2.88 3.01 1sxjE1 ASN 45 HB3 0.03 -0.03 0.05 -0.04 2.79 2.79 1sxjE1 ASN 45 HD21 0.02 0.04 -0.01 -0.04 7.03 7.04 1sxjE1 ASN 45 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1sxjE1 GLY 46 H 0.02 0.16 0.17 -0.55 8.43 8.24 1sxjE1 GLY 46 HA2 0.02 0.06 0.36 -0.51 4.01 3.93 1sxjE1 GLY 46 HA3 0.01 -0.13 0.45 -0.51 4.01 3.83 1sxjE1 THR 47 H 0.02 0.09 -0.26 -0.55 8.28 7.59 1sxjE1 THR 47 HA -0.05 0.22 0.69 -0.75 4.39 4.50 1sxjE1 THR 47 HB 0.04 -0.08 -0.12 -0.04 4.32 4.12 1sxjE1 THR 47 HG23 0.14 0.13 -0.27 -0.04 1.22 1.18 1sxjE1 GLY 48 H 0.03 -0.16 -0.08 -0.55 8.43 7.68 1sxjE1 GLY 48 HA2 0.05 -0.02 0.19 -0.51 4.01 3.72 1sxjE1 GLY 48 HA3 0.08 0.32 0.70 -0.51 4.01 4.60 1sxjE1 LYS 49 H 0.04 -0.04 0.01 -0.55 8.42 7.87 1sxjE1 LYS 49 HA 0.04 0.29 0.58 -0.75 4.32 4.47 1sxjE1 LYS 49 HB2 0.02 0.09 -0.13 -0.04 1.87 1.81 1sxjE1 LYS 49 HB3 0.02 0.15 -0.11 -0.04 1.79 1.80 1sxjE1 LYS 49 HG2 0.03 -0.15 0.03 -0.04 1.46 1.33 1sxjE1 LYS 49 HG3 0.03 -0.19 0.08 -0.04 1.46 1.34 1sxjE1 LYS 49 HD2 0.03 0.03 -0.09 -0.04 1.69 1.61 1sxjE1 LYS 49 HD3 0.01 0.07 -0.24 -0.04 1.68 1.48 1sxjE1 LYS 49 HE2 0.05 0.23 -0.01 -0.04 2.99 3.21 1sxjE1 LYS 49 HE3 0.03 0.22 -0.05 -0.04 2.99 3.15 1sxjE1 LYS 50 H 0.03 0.03 0.05 -0.55 8.42 7.98 1sxjE1 LYS 50 HA 0.02 0.14 0.30 -0.75 4.32 4.03 1sxjE1 LYS 50 HB2 0.03 -0.08 0.04 -0.04 1.87 1.82 1sxjE1 LYS 50 HB3 0.03 0.12 -0.01 -0.04 1.79 1.88 1sxjE1 LYS 50 HG2 0.02 0.08 0.03 -0.04 1.46 1.55 1sxjE1 LYS 50 HG3 0.03 -0.08 0.06 -0.04 1.46 1.43 1sxjE1 LYS 50 HD2 0.03 -0.08 0.02 -0.04 1.69 1.62 1sxjE1 LYS 50 HD3 0.02 0.10 -0.01 -0.04 1.68 1.75 1sxjE1 LYS 50 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 1sxjE1 LYS 50 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 1sxjE1 THR 51 H 0.04 -0.07 -0.62 -0.55 8.28 7.08 1sxjE1 THR 51 HA 0.04 0.16 0.49 -0.75 4.39 4.33 1sxjE1 THR 51 HB 0.06 -0.00 -0.10 -0.04 4.32 4.23 1sxjE1 THR 51 HG23 0.07 0.03 -0.15 -0.04 1.22 1.14 1sxjE1 ARG 52 H 0.04 0.10 -0.38 -0.55 8.46 7.67 1sxjE1 ARG 52 HA 0.04 0.05 0.37 -0.75 4.34 4.05 1sxjE1 CYS 53 H 0.02 0.03 -1.17 -0.55 8.50 6.84 1sxjE1 CYS 53 HA 0.00 0.19 0.67 -0.75 4.58 4.68 1sxjE1 CYS 53 HB2 -0.00 0.19 0.13 -0.04 2.97 3.25 1sxjE1 CYS 53 HB3 -0.02 0.01 -0.08 -0.04 2.97 2.85 1sxjE1 MET 54 H -0.03 0.37 0.09 -0.55 8.47 8.36 1sxjE1 MET 54 HA -0.25 0.08 0.35 -0.75 4.52 3.94 1sxjE1 MET 54 HB2 -0.05 0.01 0.09 -0.04 2.15 2.16 1sxjE1 MET 54 HB3 -0.33 0.07 0.09 -0.04 2.03 1.82 1sxjE1 MET 54 HG2 -0.12 0.04 0.02 -0.04 2.63 2.53 1sxjE1 MET 54 HG3 -0.04 -0.02 0.07 -0.04 2.56 2.54 1sxjE1 MET 54 HE3 -0.12 0.02 0.02 -0.04 2.10 1.99 1sxjE1 ALA 55 H 0.00 0.12 -0.94 -0.55 8.40 7.04 1sxjE1 ALA 55 HA 0.11 0.18 0.52 -0.75 4.34 4.39 1sxjE1 ALA 55 HB3 0.06 -0.00 -0.18 -0.04 1.41 1.25 1sxjE1 LEU 56 H -0.00 0.39 -0.29 -0.55 8.37 7.92 1sxjE1 LEU 56 HA 0.02 0.05 0.56 -0.75 4.35 4.22 1sxjE1 LEU 56 HB2 0.02 0.06 0.11 -0.04 1.64 1.78 1sxjE1 LEU 56 HB3 0.01 0.14 0.15 -0.04 1.64 1.90 1sxjE1 LEU 56 HG 0.04 -0.01 -0.10 -0.04 1.64 1.53 1sxjE1 LEU 56 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 1sxjE1 LEU 56 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 1sxjE1 LEU 57 H -0.06 0.21 -0.35 -0.55 8.37 7.62 1sxjE1 LEU 57 HA 0.16 0.14 0.56 -0.75 4.35 4.46 1sxjE1 LEU 57 HB2 -0.34 0.08 -0.06 -0.04 1.64 1.28 1sxjE1 LEU 57 HB3 -0.40 0.02 -0.02 -0.04 1.64 1.20 1sxjE1 LEU 57 HG -0.17 0.13 -0.15 -0.04 1.64 1.40 1sxjE1 LEU 57 HD13 -0.72 -0.01 -0.13 -0.04 0.93 0.03 1sxjE1 LEU 57 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 1sxjE1 GLU 58 H 0.01 0.12 -0.52 -0.55 8.60 7.67 1sxjE1 GLU 58 HA -0.01 0.25 0.15 -0.75 4.29 3.93 1sxjE1 GLU 58 HB2 0.13 -0.11 0.07 -0.04 2.09 2.14 1sxjE1 GLU 58 HB3 0.20 0.08 0.01 -0.04 1.99 2.24 1sxjE1 GLU 58 HG2 0.12 0.01 0.00 -0.04 2.34 2.43 1sxjE1 GLU 58 HG3 0.05 0.04 -0.44 -0.04 2.34 1.95 1sxjE1 SER 59 H 0.03 -0.02 -0.47 -0.55 8.46 7.46 1sxjE1 SER 59 HA 0.01 0.01 0.49 -0.75 4.49 4.24 1sxjE1 SER 59 HB2 0.02 -0.15 0.14 -0.04 3.95 3.93 1sxjE1 SER 59 HB3 0.02 0.12 0.13 -0.04 3.93 4.16 1sxjE1 ILE 60 H 0.06 0.07 -0.33 -0.55 8.25 7.51 1sxjE1 ILE 60 HA -0.07 0.11 0.70 -0.75 4.18 4.17 1sxjE1 ILE 60 HB 0.15 -0.07 0.16 -0.04 1.89 2.09 1sxjE1 ILE 60 HG12 -0.03 0.00 0.01 -0.04 1.49 1.43 1sxjE1 ILE 60 HG13 0.02 0.05 0.04 -0.04 1.21 1.29 1sxjE1 ILE 60 HG23 -0.37 -0.02 -0.07 -0.04 0.93 0.43 1sxjE1 ILE 60 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.82 1sxjE1 PHE 61 H 0.35 0.20 -0.05 -0.55 8.34 8.29 1sxjE1 PHE 61 HA -0.07 0.09 0.51 -0.75 4.62 4.40 1sxjE1 PHE 61 HB2 -0.34 0.26 0.11 -0.04 3.15 3.14 1sxjE1 PHE 61 HB3 -0.64 -0.20 0.18 -0.04 3.06 2.36 1sxjE1 PHE 61 HD2 0.24 -0.02 0.12 -0.04 7.28 7.57 1sxjE1 PHE 61 HE2 0.15 0.07 0.01 -0.04 7.38 7.57 1sxjE1 PHE 61 HZ 0.43 -0.02 -0.09 -0.04 7.32 7.61 1sxjE1 GLY 62 H -0.69 0.06 0.08 -0.55 8.43 7.34 1sxjE1 GLY 62 HA2 -0.07 0.16 0.44 -0.51 4.01 4.04 1sxjE1 GLY 62 HA3 -0.17 -0.06 0.28 -0.51 4.01 3.55 1sxjE1 PRO 63 HA 0.07 0.07 0.48 -0.51 4.44 4.55 1sxjE1 PRO 63 HB2 0.00 -0.06 0.09 -0.04 2.28 2.27 1sxjE1 PRO 63 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 1sxjE1 PRO 63 HG2 -0.00 -0.04 0.10 -0.04 2.03 2.05 1sxjE1 PRO 63 HG3 0.01 0.24 0.11 -0.04 2.03 2.35 1sxjE1 PRO 63 HD2 0.00 -0.02 0.22 -0.04 3.68 3.84 1sxjE1 PRO 63 HD3 -0.02 0.33 0.26 -0.04 3.65 4.18 1sxjE1 GLY 64 H 0.03 0.09 -0.40 -0.55 8.43 7.62 1sxjE1 GLY 64 HA2 0.10 0.09 0.43 -0.51 4.01 4.11 1sxjE1 GLY 64 HA3 0.11 -0.01 0.31 -0.51 4.01 3.91 1sxjE1 VAL 65 H 0.20 0.45 -1.20 -0.55 8.24 7.13 1sxjE1 VAL 65 HA 0.18 0.05 0.57 -0.75 4.13 4.17 1sxjE1 VAL 65 HB -0.31 0.32 -0.06 -0.04 2.12 2.03 1sxjE1 VAL 65 HG13 -0.15 -0.03 -0.20 -0.04 0.97 0.55 1sxjE1 VAL 65 HG23 -0.13 -0.05 -0.03 -0.04 0.95 0.70 1sxjE1 TYR 66 H 0.30 0.29 -0.64 -0.55 8.29 7.69 1sxjE1 TYR 66 HA 0.08 0.10 0.81 -0.75 4.56 4.80 1sxjE1 TYR 66 HB2 0.03 -0.01 0.07 -0.04 3.06 3.11 1sxjE1 TYR 66 HB3 0.03 -0.06 -0.02 -0.04 2.98 2.89 1sxjE1 TYR 66 HD2 0.02 -0.09 -0.17 -0.04 7.15 6.86 1sxjE1 TYR 66 HE2 -0.01 -0.04 -0.02 -0.04 6.85 6.75 1sxjE1 ARG 67 H 0.07 0.19 -0.00 -0.55 8.46 8.17 1sxjE1 ARG 67 HA 0.07 0.13 0.40 -0.75 4.34 4.18 1sxjE1 ARG 67 HB2 0.08 0.13 -0.29 -0.04 1.90 1.78 1sxjE1 ARG 67 HB3 0.04 0.06 0.07 -0.04 1.80 1.93 1sxjE1 ARG 67 HG2 0.03 -0.01 0.04 -0.04 1.67 1.68 1sxjE1 ARG 67 HG3 0.02 -0.02 0.09 -0.04 1.67 1.72 1sxjE1 ARG 67 HD2 0.05 -0.01 0.13 -0.04 3.22 3.35 1sxjE1 ARG 67 HD3 0.05 0.05 0.10 -0.04 3.22 3.38 1sxjE1 ASN 86 HA -0.02 -0.05 0.30 -0.75 4.76 4.24 1sxjE1 ASN 86 HB2 -0.01 -0.03 0.16 -0.04 2.88 2.96 1sxjE1 ASN 86 HB3 -0.01 -0.01 0.07 -0.04 2.79 2.79 1sxjE1 ASN 86 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 1sxjE1 ASN 86 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.74 1sxjE1 VAL 87 H -0.02 0.22 0.52 -0.55 8.24 8.41 1sxjE1 VAL 87 HA -0.03 0.16 0.77 -0.75 4.13 4.28 1sxjE1 VAL 87 HB -0.04 -0.03 0.03 -0.04 2.12 2.04 1sxjE1 VAL 87 HG13 -0.05 0.10 -0.08 -0.04 0.97 0.90 1sxjE1 VAL 87 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.68 1sxjE1 VAL 88 H -0.05 0.30 0.11 -0.55 8.24 8.05 1sxjE1 VAL 88 HA -0.05 0.17 0.75 -0.75 4.13 4.24 1sxjE1 VAL 88 HB -0.07 -0.11 0.28 -0.04 2.12 2.18 1sxjE1 VAL 88 HG13 -0.06 0.02 -0.03 -0.04 0.97 0.86 1sxjE1 VAL 88 HG23 -0.02 0.00 -0.03 -0.04 0.95 0.86 1sxjE1 SER 89 H -0.07 0.24 0.27 -0.55 8.46 8.36 1sxjE1 SER 89 HA -0.17 0.15 1.02 -0.75 4.49 4.74 1sxjE1 SER 89 HB2 -0.07 0.08 0.06 -0.04 3.95 3.98 1sxjE1 SER 89 HB3 -0.07 -0.06 0.04 -0.04 3.93 3.80 1sxjE1 SER 90 H -0.16 0.54 0.43 -0.55 8.46 8.72 1sxjE1 SER 90 HA -0.02 0.18 0.71 -0.75 4.49 4.61 1sxjE1 SER 90 HB2 -0.16 0.01 -0.15 -0.04 3.95 3.61 1sxjE1 SER 90 HB3 -0.19 -0.06 0.14 -0.04 3.93 3.78 1sxjE1 PRO 91 HA -0.10 0.10 0.44 -0.51 4.44 4.36 1sxjE1 PRO 91 HB2 -0.31 0.04 0.15 -0.04 2.28 2.12 1sxjE1 PRO 91 HB3 -0.05 -0.02 0.13 -0.04 2.02 2.04 1sxjE1 PRO 91 HG2 0.44 0.06 -0.02 -0.04 2.03 2.47 1sxjE1 PRO 91 HG3 0.16 0.07 0.08 -0.04 2.03 2.30 1sxjE1 PRO 91 HD2 0.14 0.07 0.12 -0.04 3.68 3.98 1sxjE1 PRO 91 HD3 0.05 0.11 0.12 -0.04 3.65 3.88 1sxjE1 TYR 92 H 0.13 -0.19 -0.90 -0.55 8.29 6.78 1sxjE1 TYR 92 HA 0.00 0.24 0.79 -0.75 4.56 4.83 1sxjE1 TYR 92 HB2 -0.17 -0.05 -0.05 -0.04 3.06 2.76 1sxjE1 TYR 92 HB3 -0.62 0.02 0.08 -0.04 2.98 2.42 1sxjE1 TYR 92 HD2 0.33 -0.01 -0.11 -0.04 7.15 7.33 1sxjE1 TYR 92 HE2 0.12 0.04 -0.06 -0.04 6.85 6.91 1sxjE1 HIS 93 H 0.12 -0.04 0.15 -0.55 8.41 8.09 1sxjE1 HIS 93 HA -0.08 0.29 0.83 -0.75 4.63 4.92 1sxjE1 HIS 93 HB2 -0.12 0.10 0.11 -0.04 3.26 3.31 1sxjE1 HIS 93 HB3 -0.29 0.01 -0.20 -0.04 3.20 2.69 1sxjE1 HIS 93 HD2 -0.11 -0.14 -0.02 -0.04 6.97 6.66 1sxjE1 HIS 93 HE1 -0.14 -0.08 -0.09 -0.04 7.75 7.41 1sxjE1 LEU 94 H -0.03 0.51 0.40 -0.55 8.37 8.71 1sxjE1 LEU 94 HA -0.26 0.31 1.02 -0.75 4.35 4.67 1sxjE1 LEU 94 HB2 -0.08 -0.04 -0.02 -0.04 1.64 1.46 1sxjE1 LEU 94 HB3 -0.08 0.04 -0.11 -0.04 1.64 1.44 1sxjE1 LEU 94 HG -0.03 -0.08 -0.31 -0.04 1.64 1.18 1sxjE1 LEU 94 HD13 -0.03 0.00 -0.13 -0.04 0.93 0.73 1sxjE1 LEU 94 HD23 -0.01 0.02 0.10 -0.04 0.89 0.96 1sxjE1 GLU 95 H -0.11 0.47 0.27 -0.55 8.60 8.68 1sxjE1 GLU 95 HA -0.01 0.16 1.14 -0.75 4.29 4.82 1sxjE1 GLU 95 HB2 -0.05 -0.07 0.22 -0.04 2.09 2.16 1sxjE1 GLU 95 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 1sxjE1 GLU 95 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 1sxjE1 GLU 95 HG3 -0.08 0.09 -0.10 -0.04 2.34 2.21 1sxjE1 ILE 96 H -0.00 0.85 0.42 -0.55 8.25 8.97 1sxjE1 ILE 96 HA -0.01 0.15 0.95 -0.75 4.18 4.52 1sxjE1 ILE 96 HB -0.00 0.05 0.08 -0.04 1.89 1.97 1sxjE1 ILE 96 HG12 -0.01 0.01 -0.30 -0.04 1.49 1.15 1sxjE1 ILE 96 HG13 -0.01 -0.01 -0.13 -0.04 1.21 1.02 1sxjE1 ILE 96 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.65 1sxjE1 ILE 96 HD13 -0.02 0.02 -0.07 -0.04 0.88 0.78 1sxjE1 THR 97 H -0.01 0.27 0.13 -0.55 8.28 8.12 1sxjE1 THR 97 HA -0.00 0.34 0.99 -0.75 4.39 4.96 1sxjE1 THR 97 HB -0.01 0.01 0.18 -0.04 4.32 4.46 1sxjE1 THR 97 HG23 -0.00 -0.00 -0.10 -0.04 1.22 1.07 1sxjE1 PRO 98 HA -0.01 0.06 0.45 -0.51 4.44 4.43 1sxjE1 PRO 98 HB2 -0.01 0.06 0.15 -0.04 2.28 2.44 1sxjE1 PRO 98 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 1sxjE1 PRO 98 HG2 -0.00 0.03 -0.11 -0.04 2.03 1.90 1sxjE1 PRO 98 HG3 -0.01 -0.04 -0.09 -0.04 2.03 1.86 1sxjE1 PRO 98 HD2 -0.00 0.29 0.16 -0.04 3.68 4.08 1sxjE1 PRO 98 HD3 -0.00 0.18 -0.05 -0.04 3.65 3.74 1sxjE1 SER 99 H -0.01 0.72 0.08 -0.55 8.46 8.71 1sxjE1 SER 99 HA -0.01 0.19 0.66 -0.75 4.49 4.57 1sxjE1 SER 99 HB2 -0.02 -0.02 0.07 -0.04 3.95 3.95 1sxjE1 SER 99 HB3 -0.01 -0.04 -0.08 -0.04 3.93 3.76 1sxjE1 ASN 104 HA -0.01 -0.08 0.22 -0.75 4.76 4.14 1sxjE1 ASN 104 HB2 -0.01 0.07 -0.01 -0.04 2.88 2.89 1sxjE1 ASN 104 HB3 -0.01 -0.27 0.10 -0.04 2.79 2.57 1sxjE1 ASN 104 HD21 -0.00 0.03 0.02 -0.04 7.03 7.04 1sxjE1 ASN 104 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 1sxjE1 ASP 105 H -0.01 -0.17 0.18 -0.55 8.40 7.86 1sxjE1 ASP 105 HA -0.01 0.17 0.50 -0.75 4.63 4.53 1sxjE1 ASP 105 HB2 -0.01 0.01 0.08 -0.04 2.71 2.75 1sxjE1 ASP 105 HB3 -0.01 0.31 -0.05 -0.04 2.70 2.91 1sxjE1 ARG 106 H -0.00 0.10 0.19 -0.55 8.46 8.19 1sxjE1 ARG 106 HA -0.00 0.09 0.41 -0.75 4.34 4.08 1sxjE1 ARG 106 HB2 -0.00 0.14 0.14 -0.04 1.90 2.14 1sxjE1 ARG 106 HB3 -0.00 -0.07 0.08 -0.04 1.80 1.77 1sxjE1 ARG 106 HG2 -0.00 -0.13 0.06 -0.04 1.67 1.56 1sxjE1 ARG 106 HG3 -0.00 0.09 -0.26 -0.04 1.67 1.46 1sxjE1 ARG 106 HD2 -0.00 0.12 -0.05 -0.04 3.22 3.26 1sxjE1 ARG 106 HD3 -0.00 -0.06 -0.14 -0.04 3.22 2.97 1sxjE1 ILE 107 H -0.00 -0.01 -0.33 -0.55 8.25 7.36 1sxjE1 ILE 107 HA -0.00 0.10 0.33 -0.75 4.18 3.85 1sxjE1 ILE 107 HB -0.00 0.02 -0.03 -0.04 1.89 1.83 1sxjE1 ILE 107 HG12 -0.00 -0.18 0.02 -0.04 1.49 1.29 1sxjE1 ILE 107 HG13 -0.00 0.10 -0.01 -0.04 1.21 1.25 1sxjE1 ILE 107 HG23 -0.00 0.03 -0.09 -0.04 0.93 0.83 1sxjE1 ILE 107 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.81 1sxjE1 VAL 108 H -0.01 0.16 -0.23 -0.55 8.24 7.61 1sxjE1 VAL 108 HA -0.01 0.04 0.36 -0.75 4.13 3.76 1sxjE1 VAL 108 HB -0.01 0.12 0.12 -0.04 2.12 2.32 1sxjE1 VAL 108 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 1sxjE1 VAL 108 HG23 -0.01 -0.01 0.00 -0.04 0.95 0.90 1sxjE1 ILE 109 H -0.00 0.29 -0.15 -0.55 8.25 7.83 1sxjE1 ILE 109 HA -0.00 0.03 0.28 -0.75 4.18 3.74 1sxjE1 ILE 109 HB 0.00 0.03 0.16 -0.04 1.89 2.04 1sxjE1 ILE 109 HG12 -0.00 0.15 -0.02 -0.04 1.49 1.58 1sxjE1 ILE 109 HG13 -0.00 -0.09 -0.07 -0.04 1.21 1.00 1sxjE1 ILE 109 HG23 0.00 0.01 -0.15 -0.04 0.93 0.75 1sxjE1 ILE 109 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.75 1sxjE1 GLN 110 H 0.01 0.44 -0.03 -0.55 8.47 8.34 1sxjE1 GLN 110 HA 0.03 0.04 0.30 -0.75 4.36 3.97 1sxjE1 GLN 110 HB2 0.03 0.01 0.03 -0.04 2.15 2.18 1sxjE1 GLN 110 HB3 0.02 -0.06 0.07 -0.04 2.02 2.00 1sxjE1 GLN 110 HG2 0.01 0.13 0.10 -0.04 2.40 2.59 1sxjE1 GLN 110 HG3 0.01 0.05 -0.21 -0.04 2.39 2.20 1sxjE1 GLN 110 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 1sxjE1 GLN 110 HE22 0.01 0.03 -0.08 -0.04 7.69 7.61 1sxjE1 GLU 111 H -0.00 0.42 -0.35 -0.55 8.60 8.12 1sxjE1 GLU 111 HA -0.01 0.08 0.59 -0.75 4.29 4.19 1sxjE1 GLU 111 HB2 -0.01 0.03 0.16 -0.04 2.09 2.24 1sxjE1 GLU 111 HB3 -0.01 -0.04 -0.05 -0.04 1.99 1.86 1sxjE1 GLU 111 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.22 1sxjE1 GLU 111 HG3 -0.00 0.13 0.05 -0.04 2.34 2.48 1sxjE1 LEU 112 H -0.01 0.53 0.15 -0.55 8.37 8.50 1sxjE1 LEU 112 HA -0.02 0.00 0.35 -0.75 4.35 3.93 1sxjE1 LEU 112 HB2 -0.02 -0.06 0.11 -0.04 1.64 1.63 1sxjE1 LEU 112 HB3 -0.01 0.07 0.10 -0.04 1.64 1.75 1sxjE1 LEU 112 HG -0.02 0.03 -0.29 -0.04 1.64 1.32 1sxjE1 LEU 112 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1sxjE1 LEU 112 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1sxjE1 LEU 113 H -0.01 0.46 -0.11 -0.55 8.37 8.16 1sxjE1 LEU 113 HA -0.02 0.02 0.28 -0.75 4.35 3.88 1sxjE1 LEU 113 HB2 0.01 0.07 0.07 -0.04 1.64 1.75 1sxjE1 LEU 113 HB3 0.02 0.02 -0.11 -0.04 1.64 1.52 1sxjE1 LEU 113 HG 0.00 0.06 0.08 -0.04 1.64 1.74 1sxjE1 LEU 113 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 1sxjE1 LEU 113 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.74 1sxjE1 LYS 114 H -0.04 0.32 -0.20 -0.55 8.42 7.94 1sxjE1 LYS 114 HA -0.38 0.01 0.33 -0.75 4.32 3.52 1sxjE1 LYS 114 HB2 -0.06 0.17 0.17 -0.04 1.87 2.11 1sxjE1 LYS 114 HB3 -0.18 -0.08 0.04 -0.04 1.79 1.53 1sxjE1 LYS 114 HG2 0.05 -0.06 0.08 -0.04 1.46 1.49 1sxjE1 LYS 114 HG3 0.05 0.15 0.17 -0.04 1.46 1.79 1sxjE1 LYS 114 HD2 0.06 0.01 0.03 -0.04 1.69 1.76 1sxjE1 LYS 114 HD3 0.12 -0.05 0.02 -0.04 1.68 1.74 1sxjE1 LYS 114 HE2 0.45 -0.00 0.01 -0.04 2.99 3.41 1sxjE1 LYS 114 HE3 0.15 -0.02 0.01 -0.04 2.99 3.09 1sxjE1 GLU 115 H -0.07 0.50 -0.46 -0.55 8.60 8.03 1sxjE1 GLU 115 HA -0.08 -0.02 0.48 -0.75 4.29 3.92 1sxjE1 GLU 115 HB2 -0.04 0.24 0.17 -0.04 2.09 2.41 1sxjE1 GLU 115 HB3 -0.04 -0.09 0.02 -0.04 1.99 1.84 1sxjE1 GLU 115 HG2 -0.04 -0.08 0.01 -0.04 2.34 2.19 1sxjE1 GLU 115 HG3 -0.04 0.26 0.01 -0.04 2.34 2.53 1sxjE1 VAL 116 H -0.06 0.58 -0.01 -0.55 8.24 8.20 1sxjE1 VAL 116 HA -0.03 -0.00 0.44 -0.75 4.13 3.78 1sxjE1 VAL 116 HB -0.02 0.12 0.06 -0.04 2.12 2.24 1sxjE1 VAL 116 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 1sxjE1 VAL 116 HG23 -0.02 0.07 -0.04 -0.04 0.95 0.91 1sxjE1 ALA 117 H -0.14 0.29 -0.83 -0.55 8.40 7.17 1sxjE1 ALA 117 HA -0.05 0.13 0.42 -0.75 4.34 4.09 1sxjE1 ALA 117 HB3 -0.42 0.05 0.10 -0.04 1.41 1.10 1sxjE1 GLN 118 H -0.06 0.41 -0.56 -0.55 8.47 7.71 1sxjE1 GLN 118 HA -0.03 0.03 0.52 -0.75 4.36 4.13 1sxjE1 GLN 118 HB2 -0.03 0.16 0.10 -0.04 2.15 2.34 1sxjE1 GLN 118 HB3 -0.02 -0.13 0.19 -0.04 2.02 2.01 1sxjE1 GLN 118 HG2 -0.04 -0.08 0.02 -0.04 2.40 2.26 1sxjE1 GLN 118 HG3 -0.07 0.13 0.08 -0.04 2.39 2.49 1sxjE1 GLN 118 HE21 -0.02 -0.06 0.03 -0.04 6.97 6.87 1sxjE1 GLN 118 HE22 -0.02 -0.04 0.05 -0.04 7.69 7.65 1sxjE1 MET 119 H -0.00 0.29 -0.80 -0.55 8.47 7.41 1sxjE1 MET 119 HA 0.01 0.03 0.61 -0.75 4.52 4.41 1sxjE1 MET 119 HB2 0.04 0.13 0.19 -0.04 2.15 2.47 1sxjE1 MET 119 HB3 0.04 0.09 0.08 -0.04 2.03 2.20 1sxjE1 MET 119 HG2 0.00 0.08 0.04 -0.04 2.63 2.70 1sxjE1 MET 119 HG3 0.02 -0.03 0.04 -0.04 2.56 2.55 1sxjE1 MET 119 HE3 -0.01 -0.02 -0.25 -0.04 2.10 1.78 1sxjE1 GLU 120 H 0.01 0.09 -0.00 -0.55 8.60 8.15 1sxjE1 GLU 120 HA 0.02 0.18 0.51 -0.75 4.29 4.25 1sxjE1 GLU 120 HB2 0.03 -0.07 -0.04 -0.04 2.09 1.96 1sxjE1 GLU 120 HB3 0.04 0.14 -0.22 -0.04 1.99 1.90 1sxjE1 GLU 120 HG2 0.02 0.02 -0.28 -0.04 2.34 2.05 1sxjE1 GLU 120 HG3 0.01 -0.08 -0.09 -0.04 2.34 2.15 1sxjE1 GLN 121 H 0.01 0.10 0.07 -0.55 8.47 8.11 1sxjE1 GLN 121 HA 0.00 0.15 0.43 -0.75 4.36 4.19 1sxjE1 GLN 121 HB2 -0.00 0.08 0.15 -0.04 2.15 2.33 1sxjE1 GLN 121 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 1sxjE1 GLN 121 HG2 0.01 0.01 -0.02 -0.04 2.40 2.36 1sxjE1 GLN 121 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 1sxjE1 GLN 121 HE21 0.00 -0.03 0.01 -0.04 6.97 6.92 1sxjE1 GLN 121 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 1sxjE1 ARG 134 HA -0.09 -0.06 0.29 -0.75 4.34 3.72 1sxjE1 ARG 134 HB2 -0.02 -0.04 0.34 -0.04 1.90 2.13 1sxjE1 ARG 134 HB3 -0.01 0.04 5.82 -0.04 1.80 7.61 1sxjE1 ARG 134 HG2 -0.04 -0.02 -0.08 -0.04 1.67 1.49 1sxjE1 ARG 134 HG3 -0.05 -0.05 0.06 -0.04 1.67 1.59 1sxjE1 ARG 134 HD2 -0.01 -0.02 0.08 -0.04 3.22 3.23 1sxjE1 ARG 134 HD3 -0.01 0.07 -0.58 -0.04 3.22 2.66 1sxjE1 TYR 135 H -0.27 0.11 0.12 -0.55 8.29 7.70 1sxjE1 TYR 135 HA 0.06 0.13 0.44 -0.75 4.56 4.44 1sxjE1 TYR 135 HB2 0.08 -0.11 -0.32 -0.04 3.06 2.67 1sxjE1 TYR 135 HB3 0.05 0.28 0.14 -0.04 2.98 3.41 1sxjE1 TYR 135 HD2 0.12 0.07 -0.48 -0.04 7.15 6.83 1sxjE1 TYR 135 HE2 0.16 -0.12 -0.23 -0.04 6.85 6.61 1sxjE1 LYS 136 H 0.28 0.43 0.24 -0.55 8.42 8.82 1sxjE1 LYS 136 HA 0.33 0.20 0.94 -0.75 4.32 5.04 1sxjE1 LYS 136 HB2 0.12 0.09 -0.03 -0.04 1.87 2.02 1sxjE1 LYS 136 HB3 0.10 -0.05 0.12 -0.04 1.79 1.91 1sxjE1 LYS 136 HG2 0.06 -0.05 -0.05 -0.04 1.46 1.37 1sxjE1 LYS 136 HG3 0.08 0.19 0.08 -0.04 1.46 1.77 1sxjE1 LYS 136 HD2 0.03 0.05 -0.02 -0.04 1.69 1.71 1sxjE1 LYS 136 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.57 1sxjE1 LYS 136 HE2 -0.01 -0.11 -0.17 -0.04 2.99 2.66 1sxjE1 LYS 136 HE3 -0.01 0.04 -0.21 -0.04 2.99 2.77 1sxjE1 CYS 137 H 0.10 0.36 0.31 -0.55 8.50 8.71 1sxjE1 CYS 137 HA 0.04 0.33 1.05 -0.75 4.58 5.24 1sxjE1 CYS 137 HB2 -0.10 0.01 0.13 -0.04 2.97 2.98 1sxjE1 CYS 137 HB3 0.01 -0.10 -0.05 -0.04 2.97 2.79 1sxjE1 VAL 138 H 0.04 0.67 0.44 -0.55 8.24 8.85 1sxjE1 VAL 138 HA 0.03 0.24 1.07 -0.75 4.13 4.72 1sxjE1 VAL 138 HB 0.03 -0.07 0.07 -0.04 2.12 2.11 1sxjE1 VAL 138 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.76 1sxjE1 VAL 138 HG23 0.03 0.04 -0.21 -0.04 0.95 0.77 1sxjE1 ILE 139 H 0.04 0.54 0.37 -0.55 8.25 8.66 1sxjE1 ILE 139 HA 0.03 0.38 1.13 -0.75 4.18 4.97 1sxjE1 ILE 139 HB 0.05 -0.06 0.21 -0.04 1.89 2.05 1sxjE1 ILE 139 HG12 0.04 -0.06 -0.06 -0.04 1.49 1.36 1sxjE1 ILE 139 HG13 0.03 0.05 -0.05 -0.04 1.21 1.21 1sxjE1 ILE 139 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.78 1sxjE1 ILE 139 HD13 0.14 -0.03 -0.21 -0.04 0.88 0.74 1sxjE1 ILE 140 H 0.02 0.44 0.20 -0.55 8.25 8.36 1sxjE1 ILE 140 HA 0.01 0.24 0.89 -0.75 4.18 4.56 1sxjE1 ILE 140 HB 0.01 -0.08 0.17 -0.04 1.89 1.94 1sxjE1 ILE 140 HG12 0.01 0.04 -0.18 -0.04 1.49 1.32 1sxjE1 ILE 140 HG13 -0.01 -0.01 -0.09 -0.04 1.21 1.06 1sxjE1 ILE 140 HG23 0.00 -0.01 -0.23 -0.04 0.93 0.65 1sxjE1 ILE 140 HD13 0.00 0.02 -0.15 -0.04 0.88 0.71 1sxjE1 ASN 141 H 0.01 0.64 0.27 -0.55 8.53 8.89 1sxjE1 ASN 141 HA 0.02 -0.02 0.68 -0.75 4.76 4.68 1sxjE1 ASN 141 HB2 0.01 0.11 0.14 -0.04 2.88 3.10 1sxjE1 ASN 141 HB3 0.01 -0.05 -0.02 -0.04 2.79 2.69 1sxjE1 ASN 141 HD21 0.02 0.00 -0.03 -0.04 7.03 6.97 1sxjE1 ASN 141 HD22 0.01 0.05 -0.07 -0.04 7.74 7.69 1sxjE1 GLU 142 H 0.02 0.29 0.26 -0.55 8.60 8.62 1sxjE1 GLU 142 HA 0.01 -0.07 0.48 -0.75 4.29 3.96 1sxjE1 GLU 142 HB2 0.00 0.31 0.30 -0.04 2.09 2.67 1sxjE1 GLU 142 HB3 0.00 -0.10 0.22 -0.04 1.99 2.07 1sxjE1 GLU 142 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.26 1sxjE1 GLU 142 HG3 0.01 -0.08 -0.37 -0.04 2.34 1.86 1sxjE1 ALA 143 H 0.02 0.42 0.12 -0.55 8.40 8.41 1sxjE1 ALA 143 HA 0.00 0.10 0.26 -0.75 4.34 3.94 1sxjE1 ALA 143 HB3 0.01 0.02 -0.06 -0.04 1.41 1.34 1sxjE1 ASN 144 H 0.01 -0.11 -0.85 -0.55 8.53 7.03 1sxjE1 ASN 144 HA -0.00 0.22 0.62 -0.75 4.76 4.84 1sxjE1 ASN 144 HB2 0.00 -0.04 0.02 -0.04 2.88 2.82 1sxjE1 ASN 144 HB3 -0.00 0.04 0.08 -0.04 2.79 2.87 1sxjE1 ASN 144 HD21 0.00 0.06 -0.17 -0.04 7.03 6.88 1sxjE1 ASN 144 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.65 1sxjE1 SER 145 H -0.00 0.39 -0.04 -0.55 8.46 8.26 1sxjE1 SER 145 HA -0.01 0.06 0.46 -0.75 4.49 4.25 1sxjE1 SER 145 HB2 -0.01 0.06 0.22 -0.04 3.95 4.18 1sxjE1 SER 145 HB3 -0.01 -0.12 0.14 -0.04 3.93 3.90 1sxjE1 LEU 146 H -0.01 0.14 -0.99 -0.55 8.37 6.97 1sxjE1 LEU 146 HA -0.01 0.05 0.77 -0.75 4.35 4.41 1sxjE1 LEU 146 HB2 -0.01 0.23 0.00 -0.04 1.64 1.82 1sxjE1 LEU 146 HB3 -0.01 -0.13 -0.07 -0.04 1.64 1.39 1sxjE1 LEU 146 HG -0.00 0.06 -0.15 -0.04 1.64 1.50 1sxjE1 LEU 146 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.80 1sxjE1 LEU 146 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.73 1sxjE1 THR 147 H -0.01 0.06 0.17 -0.55 8.28 7.95 1sxjE1 THR 147 HA -0.01 0.25 0.56 -0.75 4.39 4.44 1sxjE1 THR 147 HB -0.01 -0.19 0.12 -0.04 4.32 4.20 1sxjE1 THR 147 HG23 -0.01 -0.03 0.08 -0.04 1.22 1.22 1sxjE1 LYS 148 H -0.01 0.26 0.21 -0.55 8.42 8.32 1sxjE1 LYS 148 HA -0.01 0.11 0.40 -0.75 4.32 4.07 1sxjE1 LYS 148 HB2 -0.01 -0.02 0.16 -0.04 1.87 1.96 1sxjE1 LYS 148 HB3 -0.01 0.03 -0.00 -0.04 1.79 1.77 1sxjE1 LYS 148 HG2 -0.01 0.01 0.08 -0.04 1.46 1.50 1sxjE1 LYS 148 HG3 -0.01 0.06 0.12 -0.04 1.46 1.59 1sxjE1 LYS 148 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1sxjE1 LYS 148 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1sxjE1 LYS 148 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1sxjE1 LYS 148 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 1sxjE1 ASP 149 H -0.01 0.10 -0.22 -0.55 8.40 7.72 1sxjE1 ASP 149 HA -0.00 0.14 0.44 -0.75 4.63 4.45 1sxjE1 ASP 149 HB2 -0.00 -0.04 0.01 -0.04 2.71 2.64 1sxjE1 ASP 149 HB3 -0.00 0.05 0.06 -0.04 2.70 2.77 1sxjE1 ALA 150 H -0.01 0.38 -0.41 -0.55 8.40 7.82 1sxjE1 ALA 150 HA -0.00 0.07 0.67 -0.75 4.34 4.32 1sxjE1 ALA 150 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1sxjE1 GLN 151 H -0.01 0.64 0.03 -0.55 8.47 8.58 1sxjE1 GLN 151 HA -0.01 0.04 0.33 -0.75 4.36 3.97 1sxjE1 GLN 151 HB2 -0.01 0.05 0.12 -0.04 2.15 2.27 1sxjE1 GLN 151 HB3 -0.01 -0.03 -0.05 -0.04 2.02 1.88 1sxjE1 GLN 151 HG2 -0.01 0.01 0.00 -0.04 2.40 2.35 1sxjE1 GLN 151 HG3 -0.01 -0.00 -0.12 -0.04 2.39 2.21 1sxjE1 GLN 151 HE21 -0.01 0.72 0.27 -0.04 6.97 7.91 1sxjE1 GLN 151 HE22 -0.01 0.12 -0.03 -0.04 7.69 7.72 1sxjE1 ALA 152 H -0.01 0.46 -0.22 -0.55 8.40 8.08 1sxjE1 ALA 152 HA -0.01 0.00 0.30 -0.75 4.34 3.88 1sxjE1 ALA 152 HB3 -0.01 0.03 0.03 -0.04 1.41 1.43 1sxjE1 ALA 153 H -0.00 0.31 -0.62 -0.55 8.40 7.54 1sxjE1 ALA 153 HA 0.01 0.05 0.49 -0.75 4.34 4.13 1sxjE1 ALA 153 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 1sxjE1 LEU 154 H -0.00 0.39 0.03 -0.55 8.37 8.24 1sxjE1 LEU 154 HA 0.00 0.03 0.29 -0.75 4.35 3.92 1sxjE1 LEU 154 HB2 -0.01 -0.07 0.02 -0.04 1.64 1.54 1sxjE1 LEU 154 HB3 -0.02 0.05 0.11 -0.04 1.64 1.74 1sxjE1 LEU 154 HG -0.03 0.02 -0.09 -0.04 1.64 1.51 1sxjE1 LEU 154 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.76 1sxjE1 LEU 154 HD23 -0.06 0.01 -0.33 -0.04 0.89 0.47 1sxjE1 ARG 155 H -0.02 0.72 -0.21 -0.55 8.46 8.40 1sxjE1 ARG 155 HA -0.05 0.06 0.26 -0.75 4.34 3.86 1sxjE1 ARG 155 HB2 -0.02 -0.06 -0.09 -0.04 1.90 1.68 1sxjE1 ARG 155 HB3 -0.02 0.09 0.07 -0.04 1.80 1.90 1sxjE1 ARG 155 HG2 -0.02 0.03 -0.49 -0.04 1.67 1.15 1sxjE1 ARG 155 HG3 -0.02 0.09 -0.23 -0.04 1.67 1.47 1sxjE1 ARG 155 HD2 -0.01 -0.11 -0.09 -0.04 3.22 2.97 1sxjE1 ARG 155 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 1sxjE1 ARG 156 H -0.01 0.40 -0.06 -0.55 8.46 8.23 1sxjE1 ARG 156 HA -0.02 -0.01 0.33 -0.75 4.34 3.88 1sxjE1 ARG 156 HB2 -0.00 0.14 0.18 -0.04 1.90 2.18 1sxjE1 ARG 156 HB3 -0.01 -0.01 -0.05 -0.04 1.80 1.69 1sxjE1 ARG 156 HG2 -0.01 -0.02 0.08 -0.04 1.67 1.68 1sxjE1 ARG 156 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.62 1sxjE1 ARG 156 HD2 -0.03 0.01 0.02 -0.04 3.22 3.18 1sxjE1 ARG 156 HD3 -0.02 -0.00 0.04 -0.04 3.22 3.19 1sxjE1 THR 157 H 0.01 0.47 -0.55 -0.55 8.28 7.66 1sxjE1 THR 157 HA 0.08 -0.06 0.36 -0.75 4.39 4.02 1sxjE1 THR 157 HB 0.04 0.18 0.10 -0.04 4.32 4.60 1sxjE1 THR 157 HG23 0.16 -0.02 -0.13 -0.04 1.22 1.19 1sxjE1 MET 158 H -0.02 0.65 -0.06 -0.55 8.47 8.49 1sxjE1 MET 158 HA 0.02 0.02 0.34 -0.75 4.52 4.15 1sxjE1 MET 158 HB2 -0.08 0.14 0.25 -0.04 2.15 2.41 1sxjE1 MET 158 HB3 -0.15 -0.01 -0.00 -0.04 2.03 1.82 1sxjE1 MET 158 HG2 -0.40 -0.05 -0.01 -0.04 2.63 2.13 1sxjE1 MET 158 HG3 -0.12 0.12 -0.02 -0.04 2.56 2.50 1sxjE1 MET 158 HE3 -0.53 0.00 -0.01 -0.04 2.10 1.52 1sxjE1 GLU 159 H -0.02 0.38 -0.02 -0.55 8.60 8.39 1sxjE1 GLU 159 HA 0.01 0.02 0.37 -0.75 4.29 3.94 1sxjE1 GLU 159 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 1sxjE1 GLU 159 HB3 -0.03 0.04 0.06 -0.04 1.99 2.03 1sxjE1 GLU 159 HG2 -0.04 0.03 -0.08 -0.04 2.34 2.22 1sxjE1 GLU 159 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.35 1sxjE1 LYS 160 H -0.08 0.29 -0.74 -0.55 8.42 7.33 1sxjE1 LYS 160 HA -0.25 -0.02 0.47 -0.75 4.32 3.77 1sxjE1 LYS 160 HB2 -0.25 0.26 0.19 -0.04 1.87 2.04 1sxjE1 LYS 160 HB3 -0.90 -0.29 0.28 -0.04 1.79 0.84 1sxjE1 LYS 160 HG2 -0.74 -0.05 0.02 -0.04 1.46 0.65 1sxjE1 LYS 160 HG3 -0.84 -0.02 -0.00 -0.04 1.46 0.56 1sxjE1 LYS 160 HD2 -0.20 0.00 -0.02 -0.04 1.69 1.44 1sxjE1 LYS 160 HD3 -0.15 0.03 -0.04 -0.04 1.68 1.47 1sxjE1 LYS 160 HE2 -0.09 -0.02 -0.02 -0.04 2.99 2.82 1sxjE1 LYS 160 HE3 -0.15 -0.01 -0.01 -0.04 2.99 2.78 1sxjE1 TYR 161 H -0.40 0.25 0.10 -0.55 8.29 7.69 1sxjE1 TYR 161 HA 0.03 0.06 0.65 -0.75 4.56 4.55 1sxjE1 TYR 161 HB2 0.04 0.05 0.20 -0.04 3.06 3.31 1sxjE1 TYR 161 HB3 0.03 0.00 0.18 -0.04 2.98 3.15 1sxjE1 TYR 161 HD2 0.02 0.09 0.05 -0.04 7.15 7.27 1sxjE1 TYR 161 HE2 0.01 -0.03 0.02 -0.04 6.85 6.81 1sxjE1 SER 162 H 0.04 0.48 -0.51 -0.55 8.46 7.93 1sxjE1 SER 162 HA 0.15 0.14 0.52 -0.75 4.49 4.55 1sxjE1 SER 162 HB2 0.07 -0.09 0.09 -0.04 3.95 3.99 1sxjE1 SER 162 HB3 0.14 0.34 0.10 -0.04 3.93 4.46 1sxjE1 LYS 163 H 0.09 0.02 -0.27 -0.55 8.42 7.70 1sxjE1 LYS 163 HA 0.08 0.10 0.46 -0.75 4.32 4.20 1sxjE1 LYS 163 HB2 0.09 -0.05 0.08 -0.04 1.87 1.95 1sxjE1 LYS 163 HB3 0.08 0.03 0.02 -0.04 1.79 1.87 1sxjE1 LYS 163 HG2 0.04 0.01 0.04 -0.04 1.46 1.51 1sxjE1 LYS 163 HG3 0.05 0.01 0.10 -0.04 1.46 1.57 1sxjE1 LYS 163 HD2 0.05 -0.01 0.04 -0.04 1.69 1.73 1sxjE1 LYS 163 HD3 0.04 -0.00 0.02 -0.04 1.68 1.70 1sxjE1 LYS 163 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1sxjE1 LYS 163 HE3 0.02 0.06 0.06 -0.04 2.99 3.09 1sxjE1 ASN 164 H 0.14 0.04 -0.12 -0.55 8.53 8.05 1sxjE1 ASN 164 HA 0.17 0.17 0.64 -0.75 4.76 4.99 1sxjE1 ASN 164 HB2 0.11 -0.03 0.07 -0.04 2.88 3.00 1sxjE1 ASN 164 HB3 0.09 0.11 0.10 -0.04 2.79 3.05 1sxjE1 ASN 164 HD21 0.11 -0.09 -0.01 -0.04 7.03 7.00 1sxjE1 ASN 164 HD22 0.17 -0.03 0.07 -0.04 7.74 7.91 1sxjE1 ILE 165 H 0.11 0.23 -0.38 -0.55 8.25 7.66 1sxjE1 ILE 165 HA 0.08 0.25 1.08 -0.75 4.18 4.83 1sxjE1 ILE 165 HB 0.14 0.06 -0.02 -0.04 1.89 2.03 1sxjE1 ILE 165 HG12 0.11 -0.09 -0.43 -0.04 1.49 1.04 1sxjE1 ILE 165 HG13 0.08 -0.12 -0.20 -0.04 1.21 0.92 1sxjE1 ILE 165 HG23 0.08 -0.04 -0.19 -0.04 0.93 0.74 1sxjE1 ILE 165 HD13 0.05 0.09 -0.17 -0.04 0.88 0.81 1sxjE1 ARG 166 H -0.02 0.60 0.31 -0.55 8.46 8.80 1sxjE1 ARG 166 HA -0.14 0.14 0.90 -0.75 4.34 4.50 1sxjE1 ARG 166 HB2 -0.32 -0.07 -0.01 -0.04 1.90 1.46 1sxjE1 ARG 166 HB3 -0.27 0.05 -0.04 -0.04 1.80 1.50 1sxjE1 ARG 166 HG2 -1.09 -0.02 -0.42 -0.04 1.67 0.10 1sxjE1 ARG 166 HG3 -1.48 -0.04 -0.13 -0.04 1.67 -0.02 1sxjE1 ARG 166 HD2 -0.47 0.15 0.00 -0.04 3.22 2.86 1sxjE1 ARG 166 HD3 -0.44 0.23 0.09 -0.04 3.22 3.07 1sxjE1 LEU 167 H 0.79 0.17 0.20 -0.55 8.37 8.99 1sxjE1 LEU 167 HA 0.08 0.29 1.18 -0.75 4.35 5.13 1sxjE1 LEU 167 HB2 -0.07 -0.01 0.14 -0.04 1.64 1.67 1sxjE1 LEU 167 HB3 0.00 -0.06 -0.02 -0.04 1.64 1.52 1sxjE1 LEU 167 HG 0.03 0.05 -0.18 -0.04 1.64 1.50 1sxjE1 LEU 167 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.65 1sxjE1 LEU 167 HD23 0.02 0.00 -0.09 -0.04 0.89 0.78 1sxjE1 ILE 168 H 0.05 0.81 0.39 -0.55 8.25 8.95 1sxjE1 ILE 168 HA 0.05 0.21 0.95 -0.75 4.18 4.65 1sxjE1 ILE 168 HB 0.03 -0.04 0.08 -0.04 1.89 1.92 1sxjE1 ILE 168 HG12 0.02 -0.01 -0.13 -0.04 1.49 1.33 1sxjE1 ILE 168 HG13 0.04 0.07 -0.09 -0.04 1.21 1.18 1sxjE1 ILE 168 HG23 0.03 -0.04 -0.17 -0.04 0.93 0.70 1sxjE1 ILE 168 HD13 0.04 -0.05 -0.49 -0.04 0.88 0.34 1sxjE1 MET 169 H 0.04 0.82 0.27 -0.55 8.47 9.06 1sxjE1 MET 169 HA 0.03 0.05 1.07 -0.75 4.52 4.91 1sxjE1 MET 169 HB2 0.03 0.01 0.19 -0.04 2.15 2.34 1sxjE1 MET 169 HB3 0.02 -0.01 0.02 -0.04 2.03 2.02 1sxjE1 MET 169 HG2 0.01 -0.05 -0.09 -0.04 2.63 2.45 1sxjE1 MET 169 HG3 0.01 0.08 -0.12 -0.04 2.56 2.48 1sxjE1 MET 169 HE3 -0.01 -0.02 -0.07 -0.04 2.10 1.95 1sxjE1 VAL 170 H 0.03 0.34 0.18 -0.55 8.24 8.24 1sxjE1 VAL 170 HA 0.04 0.24 0.80 -0.75 4.13 4.46 1sxjE1 VAL 170 HB 0.03 -0.05 0.13 -0.04 2.12 2.18 1sxjE1 VAL 170 HG13 0.03 -0.04 -0.09 -0.04 0.97 0.84 1sxjE1 VAL 170 HG23 0.03 0.02 -0.15 -0.04 0.95 0.81 1sxjE1 CYS 171 H 0.06 0.71 0.41 -0.55 8.50 9.14 1sxjE1 CYS 171 HA 0.04 -0.06 0.52 -0.75 4.58 4.33 1sxjE1 CYS 171 HB2 0.04 -0.04 0.04 -0.04 2.97 2.96 1sxjE1 CYS 171 HB3 0.04 -0.10 -0.14 -0.04 2.97 2.73 1sxjE1 ASP 172 H 0.04 0.27 0.14 -0.55 8.40 8.31 1sxjE1 ASP 172 HA 0.12 -0.20 0.94 -0.75 4.63 4.73 1sxjE1 ASP 172 HB2 0.05 -0.03 -0.06 -0.04 2.71 2.63 1sxjE1 ASP 172 HB3 0.05 0.18 -0.03 -0.04 2.70 2.86 1sxjE1 SER 173 H 0.09 0.08 0.02 -0.55 8.46 8.10 1sxjE1 SER 173 HA -0.08 0.02 0.33 -0.75 4.49 4.01 1sxjE1 SER 173 HB2 -0.01 0.26 0.36 -0.04 3.95 4.51 1sxjE1 SER 173 HB3 -0.03 0.01 0.09 -0.04 3.93 3.96 1sxjE1 MET 174 H -0.41 0.12 -0.05 -0.55 8.47 7.59 1sxjE1 MET 174 HA -0.09 0.12 0.21 -0.75 4.52 4.00 1sxjE1 MET 174 HB2 -0.43 -0.01 -0.05 -0.04 2.15 1.62 1sxjE1 MET 174 HB3 -0.47 -0.01 0.05 -0.04 2.03 1.56 1sxjE1 MET 174 HG2 -0.10 0.04 0.10 -0.04 2.63 2.63 1sxjE1 MET 174 HG3 -0.05 0.02 -0.09 -0.04 2.56 2.40 1sxjE1 MET 174 HE3 -0.09 -0.01 0.00 -0.04 2.10 1.97 1sxjE1 SER 175 H -0.07 0.56 -0.70 -0.55 8.46 7.70 1sxjE1 SER 175 HA -0.06 0.13 0.60 -0.75 4.49 4.40 1sxjE1 SER 175 HB2 -0.05 -0.08 -0.04 -0.04 3.95 3.73 1sxjE1 SER 175 HB3 -0.04 0.09 0.09 -0.04 3.93 4.02 1sxjE1 PRO 176 HA -0.02 0.10 0.49 -0.51 4.44 4.50 1sxjE1 PRO 176 HB2 -0.01 0.11 0.27 -0.04 2.28 2.60 1sxjE1 PRO 176 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.08 1sxjE1 PRO 176 HG2 -0.02 0.03 0.00 -0.04 2.03 2.01 1sxjE1 PRO 176 HG3 -0.01 0.01 0.13 -0.04 2.03 2.12 1sxjE1 PRO 176 HD2 -0.03 0.29 0.25 -0.04 3.68 4.14 1sxjE1 PRO 176 HD3 -0.02 0.05 0.15 -0.04 3.65 3.79 1sxjE1 ILE 177 H -0.03 0.40 -0.94 -0.55 8.25 7.13 1sxjE1 ILE 177 HA -0.01 0.15 0.88 -0.75 4.18 4.45 1sxjE1 ILE 177 HB -0.03 0.06 -0.08 -0.04 1.89 1.80 1sxjE1 ILE 177 HG12 -0.02 -0.12 -0.50 -0.04 1.49 0.81 1sxjE1 ILE 177 HG13 -0.01 -0.03 -0.26 -0.04 1.21 0.87 1sxjE1 ILE 177 HG23 -0.01 0.03 -0.21 -0.04 0.93 0.70 1sxjE1 ILE 177 HD13 -0.00 0.04 -0.29 -0.04 0.88 0.59 1sxjE1 ILE 178 H -0.01 0.12 -0.00 -0.55 8.25 7.80 1sxjE1 ILE 178 HA -0.01 0.05 0.31 -0.75 4.18 3.77 1sxjE1 ILE 178 HB -0.01 0.01 0.05 -0.04 1.89 1.90 1sxjE1 ILE 178 HG12 -0.01 0.01 -0.05 -0.04 1.49 1.40 1sxjE1 ILE 178 HG13 -0.01 -0.16 -0.31 -0.04 1.21 0.68 1sxjE1 ILE 178 HG23 -0.01 0.02 0.04 -0.04 0.93 0.94 1sxjE1 ILE 178 HD13 -0.01 0.02 -0.17 -0.04 0.88 0.67 1sxjE1 ALA 179 H -0.01 0.11 0.17 -0.55 8.40 8.13 1sxjE1 ALA 179 HA -0.01 0.10 0.45 -0.75 4.34 4.13 1sxjE1 ALA 179 HB3 -0.01 0.02 0.10 -0.04 1.41 1.49 1sxjE1 PRO 180 HA -0.00 0.10 0.28 -0.51 4.44 4.31 1sxjE1 PRO 180 HB2 -0.01 0.00 -0.14 -0.04 2.28 2.09 1sxjE1 PRO 180 HB3 -0.01 0.08 0.01 -0.04 2.02 2.06 1sxjE1 PRO 180 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.00 1sxjE1 PRO 180 HG3 -0.01 0.07 0.02 -0.04 2.03 2.08 1sxjE1 PRO 180 HD2 -0.01 -0.02 -0.19 -0.04 3.68 3.42 1sxjE1 PRO 180 HD3 -0.01 0.05 0.11 -0.04 3.65 3.76 1sxjE1 ILE 181 H -0.01 0.26 -0.89 -0.55 8.25 7.06 1sxjE1 ILE 181 HA -0.02 0.17 0.54 -0.75 4.18 4.11 1sxjE1 ILE 181 HB -0.01 0.16 -0.11 -0.04 1.89 1.89 1sxjE1 ILE 181 HG12 -0.02 -0.12 -0.25 -0.04 1.49 1.06 1sxjE1 ILE 181 HG13 -0.02 -0.06 -0.14 -0.04 1.21 0.95 1sxjE1 ILE 181 HG23 -0.03 0.00 -0.25 -0.04 0.93 0.61 1sxjE1 ILE 181 HD13 -0.05 0.02 -0.17 -0.04 0.88 0.64 1sxjE1 LYS 182 H -0.00 0.21 0.01 -0.55 8.42 8.08 1sxjE1 LYS 182 HA 0.02 0.03 0.31 -0.75 4.32 3.94 1sxjE1 LYS 182 HB2 0.00 0.02 0.16 -0.04 1.87 2.01 1sxjE1 LYS 182 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 1sxjE1 LYS 182 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.36 1sxjE1 LYS 182 HG3 -0.01 0.14 -0.05 -0.04 1.46 1.50 1sxjE1 LYS 182 HD2 -0.01 -0.09 0.02 -0.04 1.69 1.56 1sxjE1 LYS 182 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.58 1sxjE1 LYS 182 HE2 -0.05 -0.00 0.03 -0.04 2.99 2.93 1sxjE1 LYS 182 HE3 -0.03 0.31 0.00 -0.04 2.99 3.24 1sxjE1 SER 183 H 0.01 0.40 -0.32 -0.55 8.46 8.00 1sxjE1 SER 183 HA 0.03 0.11 0.63 -0.75 4.49 4.51 1sxjE1 SER 183 HB2 0.02 -0.01 0.14 -0.04 3.95 4.05 1sxjE1 SER 183 HB3 0.01 -0.07 0.02 -0.04 3.93 3.85 1sxjE1 GLN 184 H 0.04 0.29 -0.56 -0.55 8.47 7.70 1sxjE1 GLN 184 HA 0.06 0.02 0.38 -0.75 4.36 4.07 1sxjE1 GLN 184 HB2 0.02 0.12 -0.17 -0.04 2.15 2.08 1sxjE1 GLN 184 HB3 0.00 0.04 -0.04 -0.04 2.02 1.99 1sxjE1 GLN 184 HG2 0.13 -0.04 0.19 -0.04 2.40 2.63 1sxjE1 GLN 184 HG3 0.09 -0.01 0.12 -0.04 2.39 2.55 1sxjE1 GLN 184 HE21 -0.02 -0.12 -0.04 -0.04 6.97 6.74 1sxjE1 GLN 184 HE22 -0.01 0.26 0.02 -0.04 7.69 7.92 1sxjE1 CYS 185 H 0.06 0.28 0.10 -0.55 8.50 8.39 1sxjE1 CYS 185 HA 0.13 0.14 0.38 -0.75 4.58 4.48 1sxjE1 CYS 185 HB2 0.10 -0.10 -0.50 -0.04 2.97 2.43 1sxjE1 CYS 185 HB3 0.07 0.12 -0.32 -0.04 2.97 2.80 1sxjE1 LEU 186 H 0.09 0.85 0.23 -0.55 8.37 8.99 1sxjE1 LEU 186 HA 0.09 0.00 0.47 -0.75 4.35 4.16 1sxjE1 LEU 186 HB2 0.12 -0.05 0.24 -0.04 1.64 1.90 1sxjE1 LEU 186 HB3 0.17 -0.04 -0.04 -0.04 1.64 1.69 1sxjE1 LEU 186 HG 0.07 0.14 0.04 -0.04 1.64 1.86 1sxjE1 LEU 186 HD13 0.10 0.01 -0.02 -0.04 0.93 0.98 1sxjE1 LEU 186 HD23 0.13 -0.02 -0.01 -0.04 0.89 0.96 1sxjE1 LEU 187 H 0.07 0.14 0.21 -0.55 8.37 8.25 1sxjE1 LEU 187 HA 0.13 0.13 0.62 -0.75 4.35 4.48 1sxjE1 LEU 187 HB2 0.07 -0.05 0.27 -0.04 1.64 1.89 1sxjE1 LEU 187 HB3 0.13 -0.06 0.13 -0.04 1.64 1.79 1sxjE1 LEU 187 HG 0.06 0.20 0.19 -0.04 1.64 2.05 1sxjE1 LEU 187 HD13 0.04 -0.03 0.03 -0.04 0.93 0.92 1sxjE1 LEU 187 HD23 0.06 -0.02 0.03 -0.04 0.89 0.91 1sxjE1 ILE 188 H 0.05 0.61 0.19 -0.55 8.25 8.56 1sxjE1 ILE 188 HA -0.13 0.08 0.90 -0.75 4.18 4.28 1sxjE1 ILE 188 HB -0.02 -0.01 -0.00 -0.04 1.89 1.81 1sxjE1 ILE 188 HG12 0.05 0.00 -0.17 -0.04 1.49 1.32 1sxjE1 ILE 188 HG13 0.09 -0.01 -0.35 -0.04 1.21 0.90 1sxjE1 ILE 188 HG23 -0.13 0.05 -0.07 -0.04 0.93 0.73 1sxjE1 ILE 188 HD13 0.24 0.00 -0.08 -0.04 0.88 1.01 1sxjE1 ARG 189 H -0.28 0.10 0.20 -0.55 8.46 7.93 1sxjE1 ARG 189 HA -1.56 0.13 0.79 -0.75 4.34 2.94 1sxjE1 ARG 189 HB2 -0.33 -0.08 0.15 -0.04 1.90 1.60 1sxjE1 ARG 189 HB3 -0.29 0.02 0.07 -0.04 1.80 1.57 1sxjE1 ARG 189 HG2 -0.16 0.03 0.09 -0.04 1.67 1.59 1sxjE1 ARG 189 HG3 -0.18 0.01 -0.16 -0.04 1.67 1.30 1sxjE1 ARG 189 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.11 1sxjE1 ARG 189 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1sxjE1 CYS 190 H -0.30 0.20 0.23 -0.55 8.50 8.08 1sxjE1 CYS 190 HA -0.11 0.19 0.77 -0.75 4.58 4.67 1sxjE1 CYS 190 HB2 -0.06 -0.03 -0.10 -0.04 2.97 2.75 1sxjE1 CYS 190 HB3 -0.01 -0.07 -0.05 -0.04 2.97 2.79 1sxjE1 PRO 191 HA 0.02 -0.05 0.51 -0.51 4.44 4.42 1sxjE1 PRO 191 HB2 0.00 0.01 0.05 -0.04 2.28 2.30 1sxjE1 PRO 191 HB3 0.01 0.03 0.10 -0.04 2.02 2.13 1sxjE1 PRO 191 HG2 -0.04 0.04 0.04 -0.04 2.03 2.04 1sxjE1 PRO 191 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 1sxjE1 PRO 191 HD2 -0.08 0.13 0.01 -0.04 3.68 3.70 1sxjE1 PRO 191 HD3 -0.12 0.01 -0.17 -0.04 3.65 3.32 1sxjE1 ALA 192 H 0.04 0.02 0.22 -0.55 8.40 8.13 1sxjE1 ALA 192 HA 0.07 0.11 0.52 -0.75 4.34 4.29 1sxjE1 ALA 192 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1sxjE1 PRO 193 HA 0.20 -0.00 0.50 -0.51 4.44 4.63 1sxjE1 PRO 193 HB2 -0.09 -0.02 -0.07 -0.04 2.28 2.06 1sxjE1 PRO 193 HB3 -0.49 0.04 0.10 -0.04 2.02 1.62 1sxjE1 PRO 193 HG2 -0.12 -0.04 0.06 -0.04 2.03 1.89 1sxjE1 PRO 193 HG3 -0.28 0.03 0.09 -0.04 2.03 1.83 1sxjE1 PRO 193 HD2 -0.13 0.21 0.35 -0.04 3.68 4.07 1sxjE1 PRO 193 HD3 -0.55 0.21 0.28 -0.04 3.65 3.55 1sxjE1 SER 194 H 0.06 0.06 0.18 -0.55 8.46 8.21 1sxjE1 SER 194 HA 0.01 0.23 0.55 -0.75 4.49 4.53 1sxjE1 SER 194 HB2 0.03 -0.08 0.14 -0.04 3.95 3.99 1sxjE1 SER 194 HB3 0.01 -0.06 0.12 -0.04 3.93 3.96 1sxjE1 ASP 195 H 0.00 0.24 0.14 -0.55 8.40 8.24 1sxjE1 ASP 195 HA -0.01 0.09 0.29 -0.75 4.63 4.25 1sxjE1 ASP 195 HB2 -0.00 -0.04 0.12 -0.04 2.71 2.74 1sxjE1 ASP 195 HB3 -0.01 0.06 0.02 -0.04 2.70 2.73 1sxjE1 SER 196 H 0.00 0.12 -0.16 -0.55 8.46 7.87 1sxjE1 SER 196 HA -0.00 0.08 0.43 -0.75 4.49 4.24 1sxjE1 SER 196 HB2 0.00 0.07 0.06 -0.04 3.95 4.03 1sxjE1 SER 196 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 1sxjE1 GLU 197 H 0.01 0.16 -0.38 -0.55 8.60 7.85 1sxjE1 GLU 197 HA 0.02 0.15 0.65 -0.75 4.29 4.36 1sxjE1 GLU 197 HB2 0.04 -0.04 0.15 -0.04 2.09 2.20 1sxjE1 GLU 197 HB3 0.06 0.08 0.12 -0.04 1.99 2.21 1sxjE1 GLU 197 HG2 0.03 0.09 0.03 -0.04 2.34 2.45 1sxjE1 GLU 197 HG3 0.03 -0.09 0.02 -0.04 2.34 2.26 1sxjE1 ILE 198 H -0.01 0.48 -0.16 -0.55 8.25 8.01 1sxjE1 ILE 198 HA -0.04 0.11 0.46 -0.75 4.18 3.96 1sxjE1 ILE 198 HB -0.03 0.05 0.04 -0.04 1.89 1.90 1sxjE1 ILE 198 HG12 -0.08 -0.02 -0.12 -0.04 1.49 1.24 1sxjE1 ILE 198 HG13 -0.03 0.34 -0.32 -0.04 1.21 1.15 1sxjE1 ILE 198 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.67 1sxjE1 ILE 198 HD13 -0.04 0.03 -0.18 -0.04 0.88 0.64 1sxjE1 SER 199 H -0.01 0.35 -0.17 -0.55 8.46 8.08 1sxjE1 SER 199 HA -0.02 0.04 0.36 -0.75 4.49 4.11 1sxjE1 SER 199 HB2 -0.01 -0.04 -0.00 -0.04 3.95 3.85 1sxjE1 SER 199 HB3 -0.02 -0.01 0.00 -0.04 3.93 3.87 1sxjE1 THR 200 H -0.00 0.23 -0.40 -0.55 8.28 7.57 1sxjE1 THR 200 HA 0.00 0.02 0.34 -0.75 4.39 4.00 1sxjE1 THR 200 HB 0.01 0.20 0.11 -0.04 4.32 4.60 1sxjE1 THR 200 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 1sxjE1 ILE 201 H -0.00 0.29 -0.30 -0.55 8.25 7.68 1sxjE1 ILE 201 HA 0.01 0.10 0.43 -0.75 4.18 3.97 1sxjE1 ILE 201 HB -0.01 0.06 0.04 -0.04 1.89 1.94 1sxjE1 ILE 201 HG12 0.03 0.02 0.01 -0.04 1.49 1.51 1sxjE1 ILE 201 HG13 0.01 0.11 0.10 -0.04 1.21 1.38 1sxjE1 ILE 201 HG23 0.02 -0.01 0.06 -0.04 0.93 0.96 1sxjE1 ILE 201 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.80 1sxjE1 LEU 202 H -0.02 0.31 -0.73 -0.55 8.37 7.38 1sxjE1 LEU 202 HA -0.05 0.11 0.63 -0.75 4.35 4.28 1sxjE1 LEU 202 HB2 -0.03 0.13 0.28 -0.04 1.64 1.98 1sxjE1 LEU 202 HB3 -0.05 -0.05 0.02 -0.04 1.64 1.52 1sxjE1 LEU 202 HG -0.03 0.50 0.04 -0.04 1.64 2.11 1sxjE1 LEU 202 HD13 -0.04 -0.07 -0.08 -0.04 0.93 0.70 1sxjE1 LEU 202 HD23 -0.05 -0.02 -0.16 -0.04 0.89 0.61 1sxjE1 SER 203 H -0.02 0.46 0.13 -0.55 8.46 8.49 1sxjE1 SER 203 HA -0.02 -0.01 0.31 -0.75 4.49 4.01 1sxjE1 SER 203 HB2 -0.00 0.01 0.08 -0.04 3.95 3.99 1sxjE1 SER 203 HB3 -0.01 -0.06 0.11 -0.04 3.93 3.93 1sxjE1 ASP 204 H -0.02 0.12 -1.11 -0.55 8.40 6.84 1sxjE1 ASP 204 HA 0.01 0.07 0.48 -0.75 4.63 4.43 1sxjE1 ASP 204 HB2 0.01 0.11 0.03 -0.04 2.71 2.81 1sxjE1 ASP 204 HB3 -0.01 0.12 -0.00 -0.04 2.70 2.77 1sxjE1 VAL 205 H -0.09 0.41 0.02 -0.55 8.24 8.03 1sxjE1 VAL 205 HA -0.47 0.05 0.34 -0.75 4.13 3.30 1sxjE1 VAL 205 HB -0.13 0.04 0.10 -0.04 2.12 2.09 1sxjE1 VAL 205 HG13 -0.34 -0.02 -0.10 -0.04 0.97 0.47 1sxjE1 VAL 205 HG23 -0.24 0.05 0.14 -0.04 0.95 0.86 1sxjE1 VAL 206 H -0.04 0.27 -0.32 -0.55 8.24 7.60 1sxjE1 VAL 206 HA 0.06 0.07 0.36 -0.75 4.13 3.87 1sxjE1 VAL 206 HB 0.02 -0.02 -0.05 -0.04 2.12 2.03 1sxjE1 VAL 206 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 1sxjE1 VAL 206 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.87 1sxjE1 THR 207 H 0.01 0.34 -0.29 -0.55 8.28 7.79 1sxjE1 THR 207 HA 0.03 0.01 0.38 -0.75 4.39 4.05 1sxjE1 THR 207 HB 0.03 0.24 0.15 -0.04 4.32 4.71 1sxjE1 THR 207 HG23 0.03 -0.03 0.02 -0.04 1.22 1.21 1sxjE1 ASN 208 H 0.07 0.25 -0.61 -0.55 8.53 7.69 1sxjE1 ASN 208 HA 0.08 0.15 0.83 -0.75 4.76 5.06 1sxjE1 ASN 208 HB2 0.36 0.09 0.09 -0.04 2.88 3.37 1sxjE1 ASN 208 HB3 0.23 -0.03 0.00 -0.04 2.79 2.94 1sxjE1 ASN 208 HD21 0.16 -0.06 -0.10 -0.04 7.03 6.99 1sxjE1 ASN 208 HD22 0.21 0.03 -0.11 -0.04 7.74 7.83 1sxjE1 GLU 209 H 0.11 0.42 0.11 -0.55 8.60 8.69 1sxjE1 GLU 209 HA 0.07 0.09 0.58 -0.75 4.29 4.28 1sxjE1 GLU 209 HB2 0.23 -0.02 0.06 -0.04 2.09 2.32 1sxjE1 GLU 209 HB3 0.24 -0.06 0.02 -0.04 1.99 2.16 1sxjE1 GLU 209 HG2 0.73 -0.07 -0.02 -0.04 2.34 2.94 1sxjE1 GLU 209 HG3 0.23 0.04 0.04 -0.04 2.34 2.61 1sxjE1 ARG 210 H 0.06 0.14 -0.60 -0.55 8.46 7.51 1sxjE1 ARG 210 HA 0.04 0.01 0.25 -0.75 4.34 3.88 1sxjE1 ARG 210 HB2 0.04 0.16 0.07 -0.04 1.90 2.13 1sxjE1 ARG 210 HB3 0.03 -0.07 0.12 -0.04 1.80 1.84 1sxjE1 ARG 210 HG2 0.03 -0.01 -0.05 -0.04 1.67 1.59 1sxjE1 ARG 210 HG3 0.03 0.11 -0.34 -0.04 1.67 1.44 1sxjE1 ARG 210 HD2 0.02 0.01 -0.08 -0.04 3.22 3.13 1sxjE1 ARG 210 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 1sxjE1 ILE 211 H 0.05 0.31 0.02 -0.55 8.25 8.08 1sxjE1 ILE 211 HA 0.05 0.33 0.88 -0.75 4.18 4.68 1sxjE1 ILE 211 HB 0.03 -0.17 -0.02 -0.04 1.89 1.69 1sxjE1 ILE 211 HG12 0.12 -0.03 -0.24 -0.04 1.49 1.30 1sxjE1 ILE 211 HG13 0.09 -0.05 -0.10 -0.04 1.21 1.10 1sxjE1 ILE 211 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 1sxjE1 ILE 211 HD13 0.12 0.05 -0.12 -0.04 0.88 0.89 1sxjE1 GLN 212 H 0.02 0.68 0.25 -0.55 8.47 8.87 1sxjE1 GLN 212 HA 0.01 0.16 0.92 -0.75 4.36 4.70 1sxjE1 GLN 212 HB2 0.01 -0.04 0.32 -0.04 2.15 2.39 1sxjE1 GLN 212 HB3 0.01 -0.03 0.00 -0.04 2.02 1.96 1sxjE1 GLN 212 HG2 0.01 0.01 -0.15 -0.04 2.40 2.23 1sxjE1 GLN 212 HG3 0.02 0.15 -0.06 -0.04 2.39 2.47 1sxjE1 GLN 212 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 1sxjE1 GLN 212 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.61 1sxjE1 LEU 213 H 0.00 0.26 0.01 -0.55 8.37 8.10 1sxjE1 LEU 213 HA -0.01 0.03 0.61 -0.75 4.35 4.23 1sxjE1 LEU 213 HB2 -0.00 0.03 0.11 -0.04 1.64 1.74 1sxjE1 LEU 213 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.55 1sxjE1 LEU 213 HG -0.00 0.07 -0.11 -0.04 1.64 1.56 1sxjE1 LEU 213 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1sxjE1 LEU 213 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.70 1sxjE1 GLU 214 H -0.01 0.45 0.24 -0.55 8.60 8.73 1sxjE1 GLU 214 HA -0.00 0.08 0.37 -0.75 4.29 3.98 1sxjE1 GLU 214 HB2 -0.01 0.22 0.23 -0.04 2.09 2.49 1sxjE1 GLU 214 HB3 -0.01 -0.13 0.11 -0.04 1.99 1.93 1sxjE1 GLU 214 HG2 -0.01 -0.09 -0.18 -0.04 2.34 2.03 1sxjE1 GLU 214 HG3 -0.00 0.04 0.09 -0.04 2.34 2.42 1sxjE1 THR 215 H -0.01 0.17 -0.14 -0.55 8.28 7.75 1sxjE1 THR 215 HA -0.01 0.23 0.42 -0.75 4.39 4.28 1sxjE1 THR 215 HB -0.01 -0.15 -0.09 -0.04 4.32 4.03 1sxjE1 THR 215 HG23 -0.01 -0.07 0.15 -0.04 1.22 1.25 1sxjE1 LYS 216 H -0.01 0.22 0.13 -0.55 8.42 8.21 1sxjE1 LYS 216 HA -0.01 0.15 0.49 -0.75 4.32 4.19 1sxjE1 LYS 216 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 1sxjE1 LYS 216 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 1sxjE1 LYS 216 HG2 -0.00 0.05 0.01 -0.04 1.46 1.48 1sxjE1 LYS 216 HG3 -0.00 0.02 0.06 -0.04 1.46 1.49 1sxjE1 LYS 216 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1sxjE1 LYS 216 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1sxjE1 LYS 216 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 1sxjE1 LYS 216 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1sxjE1 ASP 217 H -0.01 0.11 -0.13 -0.55 8.40 7.82 1sxjE1 ASP 217 HA -0.01 0.06 0.30 -0.75 4.63 4.22 1sxjE1 ASP 217 HB2 -0.01 -0.06 0.01 -0.04 2.71 2.61 1sxjE1 ASP 217 HB3 -0.01 0.10 -0.05 -0.04 2.70 2.70 1sxjE1 ILE 218 H -0.02 0.11 -0.31 -0.55 8.25 7.49 1sxjE1 ILE 218 HA -0.03 0.08 0.21 -0.75 4.18 3.69 1sxjE1 ILE 218 HB -0.02 0.05 -0.09 -0.04 1.89 1.79 1sxjE1 ILE 218 HG12 -0.02 -0.15 -0.15 -0.04 1.49 1.13 1sxjE1 ILE 218 HG13 -0.02 0.03 -0.31 -0.04 1.21 0.87 1sxjE1 ILE 218 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 1sxjE1 ILE 218 HD13 -0.02 -0.01 -0.26 -0.04 0.88 0.55 1sxjE1 LEU 219 H -0.02 0.33 -0.58 -0.55 8.37 7.56 1sxjE1 LEU 219 HA -0.03 0.11 0.67 -0.75 4.35 4.34 1sxjE1 LEU 219 HB2 -0.02 0.10 0.24 -0.04 1.64 1.92 1sxjE1 LEU 219 HB3 -0.02 -0.07 0.06 -0.04 1.64 1.57 1sxjE1 LEU 219 HG -0.02 0.04 -0.00 -0.04 1.64 1.62 1sxjE1 LEU 219 HD13 -0.02 0.00 0.05 -0.04 0.93 0.92 1sxjE1 LEU 219 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.73 1sxjE1 LYS 220 H -0.02 0.48 0.17 -0.55 8.42 8.50 1sxjE1 LYS 220 HA -0.02 -0.03 0.35 -0.75 4.32 3.87 1sxjE1 LYS 220 HB2 -0.01 0.07 0.02 -0.04 1.87 1.91 1sxjE1 LYS 220 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 1sxjE1 LYS 220 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.40 1sxjE1 LYS 220 HG3 -0.01 0.08 0.06 -0.04 1.46 1.55 1sxjE1 LYS 220 HD2 -0.01 -0.03 -0.12 -0.04 1.69 1.50 1sxjE1 LYS 220 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.60 1sxjE1 LYS 220 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1sxjE1 LYS 220 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.88 1sxjE1 ARG 221 H -0.02 0.53 -0.56 -0.55 8.46 7.86 1sxjE1 ARG 221 HA -0.02 0.04 0.43 -0.75 4.34 4.03 1sxjE1 ARG 221 HB2 -0.03 0.12 -0.05 -0.04 1.90 1.91 1sxjE1 ARG 221 HB3 -0.03 -0.00 -0.04 -0.04 1.80 1.69 1sxjE1 ARG 221 HG2 -0.02 -0.04 -0.06 -0.04 1.67 1.51 1sxjE1 ARG 221 HG3 -0.02 0.21 -0.11 -0.04 1.67 1.71 1sxjE1 ARG 221 HD2 -0.02 0.01 -0.21 -0.04 3.22 2.96 1sxjE1 ARG 221 HD3 -0.02 0.04 -0.06 -0.04 3.22 3.13 1sxjE1 ILE 222 H -0.03 0.45 -0.10 -0.55 8.25 8.01 1sxjE1 ILE 222 HA -0.04 0.02 0.43 -0.75 4.18 3.84 1sxjE1 ILE 222 HB -0.04 0.06 0.19 -0.04 1.89 2.06 1sxjE1 ILE 222 HG12 -0.04 0.35 0.48 -0.04 1.49 2.23 1sxjE1 ILE 222 HG13 -0.06 -0.07 0.09 -0.04 1.21 1.13 1sxjE1 ILE 222 HG23 -0.06 -0.02 0.01 -0.04 0.93 0.81 1sxjE1 ILE 222 HD13 -0.05 -0.07 -0.02 -0.04 0.88 0.70 1sxjE1 ALA 223 H -0.03 0.43 -0.13 -0.55 8.40 8.11 1sxjE1 ALA 223 HA -0.03 -0.03 0.32 -0.75 4.34 3.84 1sxjE1 ALA 223 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1sxjE1 GLN 224 H -0.02 0.42 -0.32 -0.55 8.47 8.00 1sxjE1 GLN 224 HA -0.02 0.01 0.48 -0.75 4.36 4.09 1sxjE1 GLN 224 HB2 -0.02 0.15 0.09 -0.04 2.15 2.33 1sxjE1 GLN 224 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.06 1sxjE1 GLN 224 HG2 -0.01 -0.10 0.03 -0.04 2.40 2.29 1sxjE1 GLN 224 HG3 -0.01 0.18 0.13 -0.04 2.39 2.64 1sxjE1 GLN 224 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.79 1sxjE1 GLN 224 HE22 -0.01 0.19 -0.11 -0.04 7.69 7.72 1sxjE1 ALA 225 H -0.03 0.24 -0.49 -0.55 8.40 7.58 1sxjE1 ALA 225 HA -0.03 0.10 0.57 -0.75 4.34 4.22 1sxjE1 ALA 225 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 1sxjE1 SER 226 H -0.03 0.50 0.05 -0.55 8.46 8.44 1sxjE1 SER 226 HA -0.03 0.17 0.62 -0.75 4.49 4.50 1sxjE1 SER 226 HB2 -0.02 -0.10 0.22 -0.04 3.95 4.01 1sxjE1 SER 226 HB3 -0.03 0.02 0.05 -0.04 3.93 3.92 1sxjE1 ASN 227 H -0.02 0.19 -0.56 -0.55 8.53 7.60 1sxjE1 ASN 227 HA -0.02 0.05 0.29 -0.75 4.76 4.33 1sxjE1 ASN 227 HB2 -0.03 0.11 -0.17 -0.04 2.88 2.75 1sxjE1 ASN 227 HB3 -0.03 0.10 -0.09 -0.04 2.79 2.73 1sxjE1 ASN 227 HD21 -0.03 -0.04 0.06 -0.04 7.03 6.98 1sxjE1 ASN 227 HD22 -0.04 -0.01 0.03 -0.04 7.74 7.68 1sxjE1 GLY 228 H -0.03 -0.01 -0.50 -0.55 8.43 7.34 1sxjE1 GLY 228 HA2 -0.04 0.02 0.21 -0.51 4.01 3.69 1sxjE1 GLY 228 HA3 -0.02 0.25 0.92 -0.51 4.01 4.64 1sxjE1 ASN 229 H -0.02 0.39 -0.12 -0.55 8.53 8.23 1sxjE1 ASN 229 HA -0.01 0.30 0.61 -0.75 4.76 4.91 1sxjE1 ASN 229 HB2 -0.00 0.22 0.14 -0.04 2.88 3.20 1sxjE1 ASN 229 HB3 -0.00 -0.15 0.28 -0.04 2.79 2.88 1sxjE1 ASN 229 HD21 0.02 -0.14 -0.33 -0.04 7.03 6.54 1sxjE1 ASN 229 HD22 0.01 0.18 -0.12 -0.04 7.74 7.78 1sxjE1 LEU 230 H -0.04 0.84 0.42 -0.55 8.37 9.04 1sxjE1 LEU 230 HA -0.04 -0.02 0.32 -0.75 4.35 3.86 1sxjE1 LEU 230 HB2 -0.04 0.10 0.10 -0.04 1.64 1.76 1sxjE1 LEU 230 HB3 -0.03 -0.01 -0.01 -0.04 1.64 1.55 1sxjE1 LEU 230 HG -0.14 0.18 0.16 -0.04 1.64 1.79 1sxjE1 LEU 230 HD13 -0.17 -0.00 -0.07 -0.04 0.93 0.64 1sxjE1 LEU 230 HD23 -0.08 -0.03 -0.02 -0.04 0.89 0.71 1sxjE1 ARG 231 H 0.00 0.08 -0.20 -0.55 8.46 7.79 1sxjE1 ARG 231 HA 0.02 0.12 0.39 -0.75 4.34 4.12 1sxjE1 ARG 231 HB2 0.03 -0.08 0.09 -0.04 1.90 1.90 1sxjE1 ARG 231 HB3 0.02 -0.01 -0.02 -0.04 1.80 1.75 1sxjE1 ARG 231 HG2 0.04 0.04 -0.09 -0.04 1.67 1.62 1sxjE1 ARG 231 HG3 0.04 0.04 0.06 -0.04 1.67 1.77 1sxjE1 ARG 231 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.15 1sxjE1 ARG 231 HD3 0.04 0.07 -0.02 -0.04 3.22 3.27 1sxjE1 VAL 232 H -0.00 0.39 -0.45 -0.55 8.24 7.63 1sxjE1 VAL 232 HA 0.00 0.15 0.69 -0.75 4.13 4.22 1sxjE1 VAL 232 HB -0.01 0.06 0.26 -0.04 2.12 2.39 1sxjE1 VAL 232 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.77 1sxjE1 VAL 232 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.91 1sxjE1 SER 233 H -0.03 0.60 0.14 -0.55 8.46 8.63 1sxjE1 SER 233 HA -0.05 0.02 0.26 -0.75 4.49 3.97 1sxjE1 SER 233 HB2 -0.04 -0.01 -0.13 -0.04 3.95 3.73 1sxjE1 SER 233 HB3 -0.04 -0.04 -0.07 -0.04 3.93 3.74 1sxjE1 LEU 234 H -0.03 0.39 -0.57 -0.55 8.37 7.61 1sxjE1 LEU 234 HA -0.08 0.10 0.61 -0.75 4.35 4.23 1sxjE1 LEU 234 HB2 0.00 0.06 0.10 -0.04 1.64 1.76 1sxjE1 LEU 234 HB3 0.00 -0.01 -0.04 -0.04 1.64 1.56 1sxjE1 LEU 234 HG -0.02 -0.05 0.02 -0.04 1.64 1.54 1sxjE1 LEU 234 HD13 0.03 0.00 -0.08 -0.04 0.93 0.85 1sxjE1 LEU 234 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.72 1sxjE1 LEU 235 H -0.03 0.29 -0.14 -0.55 8.37 7.95 1sxjE1 LEU 235 HA -0.10 -0.01 0.38 -0.75 4.35 3.87 1sxjE1 LEU 235 HB2 0.01 0.16 0.28 -0.04 1.64 2.05 1sxjE1 LEU 235 HB3 -0.01 0.01 0.19 -0.04 1.64 1.79 1sxjE1 LEU 235 HG 0.02 -0.06 0.13 -0.04 1.64 1.69 1sxjE1 LEU 235 HD13 0.05 -0.01 0.06 -0.04 0.93 0.98 1sxjE1 LEU 235 HD23 -0.00 -0.02 0.08 -0.04 0.89 0.90 1sxjE1 MET 236 H -0.09 0.29 -1.02 -0.55 8.47 7.11 1sxjE1 MET 236 HA -0.09 0.04 0.65 -0.75 4.52 4.36 1sxjE1 MET 236 HB2 -0.06 0.02 -0.20 -0.04 2.15 1.87 1sxjE1 MET 236 HB3 -0.07 0.10 -0.01 -0.04 2.03 2.01 1sxjE1 MET 236 HG2 -0.08 0.01 -0.16 -0.04 2.63 2.36 1sxjE1 MET 236 HG3 -0.07 -0.10 0.04 -0.04 2.56 2.39 1sxjE1 MET 236 HE3 -0.06 0.00 0.03 -0.04 2.10 2.04 1sxjE1 LEU 237 H -0.13 0.49 -0.01 -0.55 8.37 8.18 1sxjE1 LEU 237 HA -0.13 -0.01 0.28 -0.75 4.35 3.74 1sxjE1 LEU 237 HB2 -0.10 0.08 0.21 -0.04 1.64 1.79 1sxjE1 LEU 237 HB3 -0.16 0.10 0.16 -0.04 1.64 1.69 1sxjE1 LEU 237 HG -0.15 0.01 -0.05 -0.04 1.64 1.42 1sxjE1 LEU 237 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 1sxjE1 LEU 237 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 1sxjE1 GLU 238 H -0.32 0.09 -1.00 -0.55 8.60 6.83 1sxjE1 GLU 238 HA -0.79 0.15 0.63 -0.75 4.29 3.53 1sxjE1 GLU 238 HB2 -0.62 0.07 -0.08 -0.04 2.09 1.41 1sxjE1 GLU 238 HB3 -1.89 -0.00 -0.00 -0.04 1.99 0.06 1sxjE1 GLU 238 HG2 -1.27 0.00 -0.17 -0.04 2.34 0.86 1sxjE1 GLU 238 HG3 -0.46 0.46 -0.07 -0.04 2.34 2.23 1sxjE1 SER 239 H -0.23 0.24 -0.19 -0.55 8.46 7.74 1sxjE1 SER 239 HA -0.14 0.09 0.54 -0.75 4.49 4.23 1sxjE1 SER 239 HB2 -0.11 0.02 0.34 -0.04 3.95 4.16 1sxjE1 SER 239 HB3 -0.08 -0.05 0.08 -0.04 3.93 3.85 1sxjE1 MET 240 H -0.11 0.46 0.06 -0.55 8.47 8.33 1sxjE1 MET 240 HA -0.06 0.12 0.37 -0.75 4.52 4.19 1sxjE1 MET 240 HB2 -0.06 0.04 -0.00 -0.04 2.15 2.08 1sxjE1 MET 240 HB3 -0.07 0.04 -0.04 -0.04 2.03 1.92 1sxjE1 MET 240 HG2 -0.09 0.08 -0.15 -0.04 2.63 2.43 1sxjE1 MET 240 HG3 -0.08 0.03 -0.33 -0.04 2.56 2.13 1sxjE1 MET 240 HE3 -0.06 -0.01 -0.06 -0.04 2.10 1.92 1sxjE1 ALA 241 H -0.13 0.12 -1.55 -0.55 8.40 6.29 1sxjE1 ALA 241 HA -0.05 0.12 0.73 -0.75 4.34 4.38 1sxjE1 ALA 241 HB3 -0.14 0.09 -0.04 -0.04 1.41 1.28 1sxjE1 LEU 242 H -0.09 0.43 0.04 -0.55 8.37 8.20 1sxjE1 LEU 242 HA 0.03 0.11 0.64 -0.75 4.35 4.37 1sxjE1 LEU 242 HB2 -0.03 0.07 0.17 -0.04 1.64 1.82 1sxjE1 LEU 242 HB3 0.04 -0.04 0.17 -0.04 1.64 1.77 1sxjE1 LEU 242 HG -0.12 0.40 0.18 -0.04 1.64 2.06 1sxjE1 LEU 242 HD13 0.07 -0.03 0.03 -0.04 0.93 0.96 1sxjE1 LEU 242 HD23 0.25 -0.01 -0.01 -0.04 0.89 1.07 1sxjE1 ASN 243 H -0.04 0.09 -0.30 -0.55 8.53 7.74 1sxjE1 ASN 243 HA -0.01 0.21 0.83 -0.75 4.76 5.04 1sxjE1 ASN 243 HB2 -0.03 0.01 -0.02 -0.04 2.88 2.79 1sxjE1 ASN 243 HB3 -0.02 0.01 0.06 -0.04 2.79 2.80 1sxjE1 ASN 243 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.89 1sxjE1 ASN 243 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.71 1sxjE1 ASN 244 H -0.02 0.04 -0.48 -0.55 8.53 7.52 1sxjE1 ASN 244 HA -0.01 0.23 0.77 -0.75 4.76 4.99 1sxjE1 ASN 244 HB2 -0.02 0.07 -0.02 -0.04 2.88 2.87 1sxjE1 ASN 244 HB3 -0.01 0.13 0.05 -0.04 2.79 2.91 1sxjE1 ASN 244 HD21 -0.03 -0.04 0.06 -0.04 7.03 6.97 1sxjE1 ASN 244 HD22 -0.04 0.66 0.13 -0.04 7.74 8.45 1sxjE1 GLU 245 H 0.00 0.12 -0.58 -0.55 8.60 7.60 1sxjE1 GLU 245 HA 0.02 0.07 0.21 -0.75 4.29 3.84 1sxjE1 GLU 245 HB2 0.01 0.18 -0.10 -0.04 2.09 2.13 1sxjE1 GLU 245 HB3 0.01 -0.00 0.17 -0.04 1.99 2.13 1sxjE1 GLU 245 HG2 0.01 0.01 -0.29 -0.04 2.34 2.03 1sxjE1 GLU 245 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.22 1sxjE1 LEU 246 H 0.01 0.42 -0.16 -0.55 8.37 8.10 1sxjE1 LEU 246 HA 0.03 -0.01 0.29 -0.75 4.35 3.90 1sxjE1 LEU 246 HB2 0.04 0.22 0.16 -0.04 1.64 2.01 1sxjE1 LEU 246 HB3 0.06 0.01 0.22 -0.04 1.64 1.89 1sxjE1 LEU 246 HG 0.06 -0.12 -0.38 -0.04 1.64 1.15 1sxjE1 LEU 246 HD13 0.08 0.03 -0.02 -0.04 0.93 0.98 1sxjE1 LEU 246 HD23 0.12 0.06 -0.07 -0.04 0.89 0.96 1sxjE1 ALA 247 H 0.00 0.40 -0.63 -0.55 8.40 7.63 1sxjE1 ALA 247 HA 0.01 0.09 0.92 -0.75 4.34 4.60 1sxjE1 ALA 247 HB3 0.00 0.03 0.05 -0.04 1.41 1.46 1sxjE1 LEU 248 H -0.01 0.27 0.02 -0.55 8.37 8.11 1sxjE1 LEU 248 HA -0.02 0.08 0.52 -0.75 4.35 4.18 1sxjE1 LEU 248 HB2 -0.01 -0.08 0.20 -0.04 1.64 1.70 1sxjE1 LEU 248 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.51 1sxjE1 LEU 248 HG -0.02 0.00 -0.12 -0.04 1.64 1.46 1sxjE1 LEU 248 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1sxjE1 LEU 248 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.72 1sxjE1 LYS 249 H -0.02 0.27 0.25 -0.55 8.42 8.37 1sxjE1 LYS 249 HA -0.01 0.12 0.85 -0.75 4.32 4.53 1sxjE1 LYS 249 HB2 -0.01 -0.16 0.09 -0.04 1.87 1.76 1sxjE1 LYS 249 HB3 -0.01 0.10 0.02 -0.04 1.79 1.87 1sxjE1 LYS 249 HG2 -0.01 0.05 0.26 -0.04 1.46 1.71 1sxjE1 LYS 249 HG3 -0.01 0.05 0.09 -0.04 1.46 1.54 1sxjE1 LYS 249 HD2 -0.01 -0.09 0.05 -0.04 1.69 1.60 1sxjE1 LYS 249 HD3 -0.01 0.06 0.06 -0.04 1.68 1.75 1sxjE1 LYS 249 HE2 -0.01 0.09 0.14 -0.04 2.99 3.17 1sxjE1 LYS 249 HE3 -0.01 -0.01 0.09 -0.04 2.99 3.02 1sxjE1 SER 250 H -0.01 0.18 0.11 -0.55 8.46 8.19 1sxjE1 SER 250 HA -0.01 -0.02 0.27 -0.75 4.49 3.97 1sxjE1 SER 250 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1sxjE1 SER 250 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.98 1sxjE1 SER 251 H -0.01 0.01 -0.61 -0.55 8.46 7.31 1sxjE1 SER 251 HA -0.02 0.07 0.58 -0.75 4.49 4.37 1sxjE1 SER 251 HB2 -0.02 0.04 0.03 -0.04 3.95 3.96 1sxjE1 SER 251 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.87 1sxjE1 SER 252 H -0.02 0.23 0.03 -0.55 8.46 8.15 1sxjE1 SER 252 HA -0.03 0.27 0.87 -0.75 4.49 4.85 1sxjE1 SER 252 HB2 -0.04 -0.03 -0.02 -0.04 3.95 3.83 1sxjE1 SER 252 HB3 -0.03 0.04 -0.07 -0.04 3.93 3.82 1sxjE1 PRO 253 HA -0.04 0.02 0.46 -0.51 4.44 4.37 1sxjE1 PRO 253 HB2 -0.04 -0.01 0.15 -0.04 2.28 2.34 1sxjE1 PRO 253 HB3 -0.04 0.03 0.05 -0.04 2.02 2.02 1sxjE1 PRO 253 HG2 -0.03 0.05 0.01 -0.04 2.03 2.02 1sxjE1 PRO 253 HG3 -0.03 -0.02 -0.09 -0.04 2.03 1.86 1sxjE1 PRO 253 HD2 -0.03 0.09 0.16 -0.04 3.68 3.85 1sxjE1 PRO 253 HD3 -0.03 0.43 -0.32 -0.04 3.65 3.69 1sxjE1 ILE 254 H -0.05 0.22 0.24 -0.55 8.25 8.11 1sxjE1 ILE 254 HA -0.06 -0.04 0.23 -0.75 4.18 3.55 1sxjE1 ILE 254 HB -0.07 0.01 0.02 -0.04 1.89 1.81 1sxjE1 ILE 254 HG12 -0.05 -0.02 0.01 -0.04 1.49 1.40 1sxjE1 ILE 254 HG13 -0.05 -0.03 0.01 -0.04 1.21 1.10 1sxjE1 ILE 254 HG23 -0.07 0.04 0.01 -0.04 0.93 0.87 1sxjE1 ILE 254 HD13 -0.05 0.07 0.18 -0.04 0.88 1.04 1sxjE1 ILE 255 H -0.07 0.01 0.11 -0.55 8.25 7.75 1sxjE1 ILE 255 HA -0.07 0.07 0.39 -0.75 4.18 3.81 1sxjE1 ILE 255 HB -0.07 -0.02 0.16 -0.04 1.89 1.91 1sxjE1 ILE 255 HG12 -0.05 -0.00 -0.04 -0.04 1.49 1.36 1sxjE1 ILE 255 HG13 -0.07 0.01 -0.30 -0.04 1.21 0.81 1sxjE1 ILE 255 HG23 -0.07 -0.01 -0.01 -0.04 0.93 0.80 1sxjE1 ILE 255 HD13 -0.05 -0.02 0.01 -0.04 0.88 0.78 1sxjE1 LYS 256 H -0.07 0.14 0.00 -0.55 8.42 7.93 1sxjE1 LYS 256 HA -0.16 0.13 0.70 -0.75 4.32 4.23 1sxjE1 LYS 256 HB2 -0.09 -0.01 0.09 -0.04 1.87 1.83 1sxjE1 LYS 256 HB3 -0.13 -0.04 0.03 -0.04 1.79 1.61 1sxjE1 LYS 256 HG2 -0.16 0.03 -0.15 -0.04 1.46 1.13 1sxjE1 LYS 256 HG3 -0.10 0.26 -0.75 -0.04 1.46 0.83 1sxjE1 LYS 256 HD2 -0.08 -0.01 -0.09 -0.04 1.69 1.47 1sxjE1 LYS 256 HD3 -0.13 -0.06 -0.07 -0.04 1.68 1.38 1sxjE1 LYS 256 HE2 -0.14 -0.02 -0.10 -0.04 2.99 2.70 1sxjE1 LYS 256 HE3 -0.09 0.06 -0.14 -0.04 2.99 2.79 1sxjE1 PRO 257 HA 0.01 0.10 0.40 -0.51 4.44 4.44 1sxjE1 PRO 257 HB2 -0.40 -0.17 0.02 -0.04 2.28 1.70 1sxjE1 PRO 257 HB3 0.19 0.06 0.13 -0.04 2.02 2.35 1sxjE1 PRO 257 HG2 -0.05 0.06 0.02 -0.04 2.03 2.01 1sxjE1 PRO 257 HG3 0.00 0.08 0.02 -0.04 2.03 2.09 1sxjE1 PRO 257 HD2 -0.27 0.09 0.05 -0.04 3.68 3.51 1sxjE1 PRO 257 HD3 -0.12 0.16 -0.32 -0.04 3.65 3.33 1sxjE1 ASP 258 H 0.12 0.15 0.16 -0.55 8.40 8.29 1sxjE1 ASP 258 HA 0.02 0.13 0.41 -0.75 4.63 4.43 1sxjE1 ASP 258 HB2 0.04 0.05 0.15 -0.04 2.71 2.91 1sxjE1 ASP 258 HB3 0.14 -0.05 0.17 -0.04 2.70 2.92 1sxjE1 TRP 259 H 0.54 0.02 -0.18 -0.55 7.97 7.81 1sxjE1 TRP 259 HA -0.02 0.18 0.62 -0.75 4.62 4.65 1sxjE1 TRP 259 HB2 0.02 0.02 -0.03 -0.04 3.23 3.20 1sxjE1 TRP 259 HB3 -0.00 0.12 0.05 -0.04 3.23 3.36 1sxjE1 TRP 259 HD1 0.01 -0.06 0.06 -0.04 7.22 7.20 1sxjE1 TRP 259 HE1 0.02 0.04 0.03 -0.04 10.20 10.25 1sxjE1 TRP 259 HE3 0.03 0.01 -0.14 -0.04 7.59 7.45 1sxjE1 TRP 259 HZ2 0.02 0.01 0.01 -0.04 7.44 7.43 1sxjE1 TRP 259 HZ3 0.03 0.02 -0.10 -0.04 7.13 7.04 1sxjE1 TRP 259 HH2 0.02 0.01 -0.01 -0.04 7.19 7.16 1sxjE1 ILE 260 H -1.81 0.08 -0.05 -0.55 8.25 5.93 1sxjE1 ILE 260 HA -0.55 0.01 0.25 -0.75 4.18 3.14 1sxjE1 ILE 260 HB -0.59 0.03 -0.01 -0.04 1.89 1.28 1sxjE1 ILE 260 HG12 -1.43 0.02 0.04 -0.04 1.49 0.07 1sxjE1 ILE 260 HG13 -2.88 -0.10 0.07 -0.04 1.21 -1.74 1sxjE1 ILE 260 HG23 -0.21 0.03 -0.13 -0.04 0.93 0.58 1sxjE1 ILE 260 HD13 -0.44 0.02 -0.00 -0.04 0.88 0.42 1sxjE1 ILE 261 H -0.17 0.31 -0.69 -0.55 8.25 7.15 1sxjE1 ILE 261 HA -0.09 0.04 0.41 -0.75 4.18 3.78 1sxjE1 ILE 261 HB -0.04 0.08 0.06 -0.04 1.89 1.95 1sxjE1 ILE 261 HG12 -0.14 -0.06 -0.05 -0.04 1.49 1.20 1sxjE1 ILE 261 HG13 -0.13 0.12 -0.19 -0.04 1.21 0.97 1sxjE1 ILE 261 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.71 1sxjE1 ILE 261 HD13 -0.06 0.01 -0.02 -0.04 0.88 0.76 1sxjE1 VAL 262 H 0.02 0.34 0.07 -0.55 8.24 8.12 1sxjE1 VAL 262 HA 0.04 -0.03 0.33 -0.75 4.13 3.71 1sxjE1 VAL 262 HB 0.10 0.05 0.14 -0.04 2.12 2.37 1sxjE1 VAL 262 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.88 1sxjE1 VAL 262 HG23 0.04 0.06 0.15 -0.04 0.95 1.15 1sxjE1 ILE 263 H 0.07 0.40 -0.52 -0.55 8.25 7.65 1sxjE1 ILE 263 HA 0.06 0.00 0.35 -0.75 4.18 3.84 1sxjE1 ILE 263 HB -0.01 0.20 0.03 -0.04 1.89 2.06 1sxjE1 ILE 263 HG12 0.15 -0.02 -0.07 -0.04 1.49 1.50 1sxjE1 ILE 263 HG13 0.18 0.04 -0.23 -0.04 1.21 1.16 1sxjE1 ILE 263 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.64 1sxjE1 ILE 263 HD13 0.26 -0.01 -0.09 -0.04 0.88 1.01 1sxjE1 HIS 264 H 0.21 0.53 -0.01 -0.55 8.41 8.60 1sxjE1 HIS 264 HA -0.00 0.02 0.43 -0.75 4.63 4.33 1sxjE1 HIS 264 HB2 -0.04 0.15 0.22 -0.04 3.26 3.55 1sxjE1 HIS 264 HB3 -0.02 -0.05 0.03 -0.04 3.20 3.11 1sxjE1 HIS 264 HD2 -0.02 0.00 0.03 -0.04 6.97 6.93 1sxjE1 HIS 264 HE1 -0.15 -0.09 -0.00 -0.04 7.75 7.47 1sxjE1 LYS 265 H 0.08 0.49 -0.18 -0.55 8.42 8.25 1sxjE1 LYS 265 HA 0.04 0.02 0.44 -0.75 4.32 4.06 1sxjE1 LYS 265 HB2 0.04 0.13 0.08 -0.04 1.87 2.08 1sxjE1 LYS 265 HB3 0.02 -0.05 0.01 -0.04 1.79 1.73 1sxjE1 LYS 265 HG2 0.02 -0.02 0.01 -0.04 1.46 1.42 1sxjE1 LYS 265 HG3 0.02 0.04 -0.08 -0.04 1.46 1.41 1sxjE1 LYS 265 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.63 1sxjE1 LYS 265 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 1sxjE1 LYS 265 HE2 0.01 -0.03 -0.16 -0.04 2.99 2.78 1sxjE1 LYS 265 HE3 0.03 0.04 -0.00 -0.04 2.99 3.01 1sxjE1 LEU 266 H 0.03 0.45 -0.41 -0.55 8.37 7.90 1sxjE1 LEU 266 HA 0.02 -0.01 0.55 -0.75 4.35 4.16 1sxjE1 LEU 266 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 1sxjE1 LEU 266 HB3 0.03 0.20 0.16 -0.04 1.64 1.99 1sxjE1 LEU 266 HG 0.02 -0.00 -0.11 -0.04 1.64 1.51 1sxjE1 LEU 266 HD13 0.02 -0.03 0.05 -0.04 0.93 0.93 1sxjE1 LEU 266 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 1sxjE1 THR 267 H 0.00 0.49 -0.01 -0.55 8.28 8.21 1sxjE1 THR 267 HA -0.00 0.00 0.32 -0.75 4.39 3.96 1sxjE1 THR 267 HB -0.02 0.12 0.12 -0.04 4.32 4.50 1sxjE1 THR 267 HG23 -0.02 0.08 -0.10 -0.04 1.22 1.14 1sxjE1 ARG 268 H 0.02 0.37 -0.45 -0.55 8.46 7.85 1sxjE1 ARG 268 HA 0.01 0.06 0.46 -0.75 4.34 4.11 1sxjE1 ARG 268 HB2 0.02 0.10 0.19 -0.04 1.90 2.17 1sxjE1 ARG 268 HB3 0.01 -0.07 0.01 -0.04 1.80 1.71 1sxjE1 ARG 268 HG2 0.02 -0.05 0.01 -0.04 1.67 1.61 1sxjE1 ARG 268 HG3 0.04 0.35 0.09 -0.04 1.67 2.11 1sxjE1 ARG 268 HD2 0.02 -0.02 0.06 -0.04 3.22 3.24 1sxjE1 ARG 268 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 1sxjE1 LYS 269 H 0.01 0.49 0.03 -0.55 8.42 8.40 1sxjE1 LYS 269 HA -0.00 -0.09 0.37 -0.75 4.32 3.83 1sxjE1 LYS 269 HB2 0.00 0.05 0.19 -0.04 1.87 2.07 1sxjE1 LYS 269 HB3 0.00 0.10 0.11 -0.04 1.79 1.96 1sxjE1 LYS 269 HG2 -0.01 0.07 -0.06 -0.04 1.46 1.41 1sxjE1 LYS 269 HG3 -0.00 -0.08 0.11 -0.04 1.46 1.45 1sxjE1 LYS 269 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 1sxjE1 LYS 269 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1sxjE1 LYS 269 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 1sxjE1 LYS 269 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1sxjE1 ILE 270 H -0.01 0.36 -0.80 -0.55 8.25 7.25 1sxjE1 ILE 270 HA -0.03 0.00 0.34 -0.75 4.18 3.73 1sxjE1 ILE 270 HB -0.02 0.21 0.00 -0.04 1.89 2.05 1sxjE1 ILE 270 HG12 -0.01 0.62 0.04 -0.04 1.49 2.11 1sxjE1 ILE 270 HG13 -0.02 -0.10 -0.08 -0.04 1.21 0.98 1sxjE1 ILE 270 HG23 -0.07 -0.03 -0.11 -0.04 0.93 0.67 1sxjE1 ILE 270 HD13 -0.04 -0.05 -0.08 -0.04 0.88 0.67 1sxjE1 VAL 271 H -0.01 0.61 -0.07 -0.55 8.24 8.22 1sxjE1 VAL 271 HA -0.02 0.11 0.70 -0.75 4.13 4.17 1sxjE1 VAL 271 HB -0.01 -0.02 0.09 -0.04 2.12 2.14 1sxjE1 VAL 271 HG13 -0.01 -0.03 -0.01 -0.04 0.97 0.88 1sxjE1 VAL 271 HG23 -0.01 0.06 0.02 -0.04 0.95 0.98 1sxjE1 LYS 272 H -0.01 0.38 -0.12 -0.55 8.42 8.12 1sxjE1 LYS 272 HA -0.01 0.07 0.50 -0.75 4.32 4.13 1sxjE1 LYS 272 HB2 -0.01 -0.09 0.13 -0.04 1.87 1.86 1sxjE1 LYS 272 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 1sxjE1 LYS 272 HG2 -0.00 0.00 -0.03 -0.04 1.46 1.39 1sxjE1 LYS 272 HG3 -0.00 0.08 -0.08 -0.04 1.46 1.41 1sxjE1 LYS 272 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.54 1sxjE1 LYS 272 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1sxjE1 LYS 272 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1sxjE1 LYS 272 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.89 1sxjE1 GLU 273 H -0.01 0.19 0.08 -0.55 8.60 8.31 1sxjE1 GLU 273 HA -0.01 0.09 0.68 -0.75 4.29 4.29 1sxjE1 GLU 273 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 1sxjE1 GLU 273 HB3 -0.01 0.06 0.24 -0.04 1.99 2.24 1sxjE1 GLU 273 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1sxjE1 GLU 273 HG3 -0.02 -0.17 -0.12 -0.04 2.34 2.00 1sxjE1 ARG 274 H -0.02 0.27 0.05 -0.55 8.46 8.21 1sxjE1 ARG 274 HA -0.04 0.19 0.82 -0.75 4.34 4.56 1sxjE1 ARG 274 HB2 -0.03 -0.05 0.28 -0.04 1.90 2.07 1sxjE1 ARG 274 HB3 -0.04 0.05 0.26 -0.04 1.80 2.02 1sxjE1 ARG 274 HG2 -0.03 -0.07 0.08 -0.04 1.67 1.60 1sxjE1 ARG 274 HG3 -0.03 0.16 -0.38 -0.04 1.67 1.37 1sxjE1 ARG 274 HD2 -0.02 0.38 -0.23 -0.04 3.22 3.31 1sxjE1 ARG 274 HD3 -0.02 -0.13 0.07 -0.04 3.22 3.10 1sxjE1 SER 275 H -0.03 0.28 -0.11 -0.55 8.46 8.05 1sxjE1 SER 275 HA -0.03 0.31 0.91 -0.75 4.49 4.92 1sxjE1 SER 275 HB2 -0.02 0.01 0.12 -0.04 3.95 4.02 1sxjE1 SER 275 HB3 -0.02 0.12 -0.15 -0.04 3.93 3.84 1sxjE1 VAL 276 H -0.03 0.25 0.15 -0.55 8.24 8.07 1sxjE1 VAL 276 HA -0.04 0.11 0.40 -0.75 4.13 3.84 1sxjE1 VAL 276 HB -0.02 -0.02 0.15 -0.04 2.12 2.18 1sxjE1 VAL 276 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.79 1sxjE1 VAL 276 HG23 -0.03 0.03 0.06 -0.04 0.95 0.97 1sxjE1 ASN 277 H -0.02 0.10 -0.15 -0.55 8.53 7.92 1sxjE1 ASN 277 HA -0.02 0.09 0.35 -0.75 4.76 4.43 1sxjE1 ASN 277 HB2 -0.01 -0.01 0.08 -0.04 2.88 2.90 1sxjE1 ASN 277 HB3 -0.01 0.04 -0.05 -0.04 2.79 2.73 1sxjE1 ASN 277 HD21 -0.01 0.03 0.00 -0.04 7.03 7.02 1sxjE1 ASN 277 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1sxjE1 SER 278 H -0.02 0.06 -0.45 -0.55 8.46 7.50 1sxjE1 SER 278 HA -0.01 0.05 0.44 -0.75 4.49 4.22 1sxjE1 SER 278 HB2 -0.02 -0.12 0.06 -0.04 3.95 3.84 1sxjE1 SER 278 HB3 -0.03 0.07 0.20 -0.04 3.93 4.13 1sxjE1 LEU 279 H -0.03 0.56 0.01 -0.55 8.37 8.36 1sxjE1 LEU 279 HA -0.04 0.01 0.33 -0.75 4.35 3.90 1sxjE1 LEU 279 HB2 -0.05 0.04 0.07 -0.04 1.64 1.66 1sxjE1 LEU 279 HB3 -0.05 0.14 0.15 -0.04 1.64 1.84 1sxjE1 LEU 279 HG -0.06 -0.05 -0.18 -0.04 1.64 1.31 1sxjE1 LEU 279 HD13 -0.08 0.02 -0.06 -0.04 0.93 0.76 1sxjE1 LEU 279 HD23 -0.07 0.00 -0.06 -0.04 0.89 0.72 1sxjE1 ILE 280 H -0.03 0.51 -0.25 -0.55 8.25 7.93 1sxjE1 ILE 280 HA -0.03 -0.04 0.30 -0.75 4.18 3.66 1sxjE1 ILE 280 HB -0.01 0.23 0.11 -0.04 1.89 2.17 1sxjE1 ILE 280 HG12 -0.03 -0.05 0.03 -0.04 1.49 1.40 1sxjE1 ILE 280 HG13 -0.03 0.13 0.03 -0.04 1.21 1.31 1sxjE1 ILE 280 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1sxjE1 ILE 280 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.80 1sxjE1 GLU 281 H -0.01 0.47 -0.36 -0.55 8.60 8.16 1sxjE1 GLU 281 HA 0.01 -0.02 0.47 -0.75 4.29 3.99 1sxjE1 GLU 281 HB2 -0.00 0.14 0.21 -0.04 2.09 2.39 1sxjE1 GLU 281 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 1sxjE1 GLU 281 HG2 0.00 -0.08 0.05 -0.04 2.34 2.28 1sxjE1 GLU 281 HG3 -0.01 0.28 0.23 -0.04 2.34 2.80 1sxjE1 CYS 282 H -0.01 0.46 0.04 -0.55 8.50 8.44 1sxjE1 CYS 282 HA 0.01 -0.02 0.33 -0.75 4.58 4.15 1sxjE1 CYS 282 HB2 -0.03 0.11 0.07 -0.04 2.97 3.08 1sxjE1 CYS 282 HB3 -0.00 -0.06 0.04 -0.04 2.97 2.90 1sxjE1 ARG 283 H -0.03 0.47 -0.66 -0.55 8.46 7.69 1sxjE1 ARG 283 HA -0.10 -0.07 0.36 -0.75 4.34 3.77 1sxjE1 ARG 283 HB2 -0.08 0.02 0.09 -0.04 1.90 1.89 1sxjE1 ARG 283 HB3 -0.04 0.24 0.25 -0.04 1.80 2.21 1sxjE1 ARG 283 HG2 -0.14 0.01 -0.05 -0.04 1.67 1.45 1sxjE1 ARG 283 HG3 -0.40 -0.13 -0.05 -0.04 1.67 1.05 1sxjE1 ARG 283 HD2 -0.21 -0.08 -0.04 -0.04 3.22 2.84 1sxjE1 ARG 283 HD3 -0.11 0.04 -0.02 -0.04 3.22 3.09 1sxjE1 ALA 284 H 0.02 0.40 0.08 -0.55 8.40 8.36 1sxjE1 ALA 284 HA 0.18 -0.04 0.35 -0.75 4.34 4.07 1sxjE1 ALA 284 HB3 0.07 0.04 0.11 -0.04 1.41 1.58 1sxjE1 VAL 285 H 0.04 0.37 -0.48 -0.55 8.24 7.62 1sxjE1 VAL 285 HA 0.07 0.03 0.40 -0.75 4.13 3.87 1sxjE1 VAL 285 HB 0.04 0.19 0.14 -0.04 2.12 2.45 1sxjE1 VAL 285 HG13 0.06 -0.02 -0.15 -0.04 0.97 0.82 1sxjE1 VAL 285 HG23 0.03 0.02 -0.05 -0.04 0.95 0.92 1sxjE1 LEU 286 H 0.04 0.69 0.11 -0.55 8.37 8.67 1sxjE1 LEU 286 HA 0.08 -0.01 0.45 -0.75 4.35 4.11 1sxjE1 LEU 286 HB2 -0.02 0.12 0.24 -0.04 1.64 1.94 1sxjE1 LEU 286 HB3 0.04 -0.14 0.02 -0.04 1.64 1.52 1sxjE1 LEU 286 HG 0.02 0.28 0.06 -0.04 1.64 1.96 1sxjE1 LEU 286 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.73 1sxjE1 LEU 286 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 1sxjE1 TYR 287 H 0.13 0.82 0.00 -0.55 8.29 8.69 1sxjE1 TYR 287 HA 0.05 -0.08 0.35 -0.75 4.56 4.13 1sxjE1 TYR 287 HB2 0.04 0.10 0.02 -0.04 3.06 3.18 1sxjE1 TYR 287 HB3 0.04 0.04 -0.06 -0.04 2.98 2.96 1sxjE1 TYR 287 HD2 0.04 -0.01 0.00 -0.04 7.15 7.14 1sxjE1 TYR 287 HE2 0.05 -0.03 -0.00 -0.04 6.85 6.83 1sxjE1 ASP 288 H 0.15 0.39 -0.66 -0.55 8.40 7.74 1sxjE1 ASP 288 HA 0.09 0.07 0.78 -0.75 4.63 4.81 1sxjE1 ASP 288 HB2 0.09 0.17 0.16 -0.04 2.71 3.09 1sxjE1 ASP 288 HB3 0.07 -0.05 0.01 -0.04 2.70 2.69 1sxjE1 LEU 289 H 0.11 0.46 0.06 -0.55 8.37 8.46 1sxjE1 LEU 289 HA 0.10 0.06 0.52 -0.75 4.35 4.28 1sxjE1 LEU 289 HB2 0.10 0.06 0.21 -0.04 1.64 1.97 1sxjE1 LEU 289 HB3 0.11 -0.07 -0.02 -0.04 1.64 1.61 1sxjE1 LEU 289 HG 0.10 0.17 -0.02 -0.04 1.64 1.85 1sxjE1 LEU 289 HD13 0.14 -0.03 -0.11 -0.04 0.93 0.89 1sxjE1 LEU 289 HD23 0.16 -0.01 -0.02 -0.04 0.89 0.98 1sxjE1 LEU 290 H 0.11 0.53 -0.12 -0.55 8.37 8.34 1sxjE1 LEU 290 HA 0.05 0.18 0.48 -0.75 4.35 4.30 1sxjE1 LEU 290 HB2 0.13 0.09 0.06 -0.04 1.64 1.88 1sxjE1 LEU 290 HB3 0.07 -0.05 0.01 -0.04 1.64 1.63 1sxjE1 LEU 290 HG 0.11 0.17 0.00 -0.04 1.64 1.88 1sxjE1 LEU 290 HD13 0.15 -0.04 -0.07 -0.04 0.93 0.93 1sxjE1 LEU 290 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91 1sxjE1 ALA 291 H 0.08 0.34 -0.20 -0.55 8.40 8.08 1sxjE1 ALA 291 HA 0.01 0.02 0.46 -0.75 4.34 4.08 1sxjE1 ALA 291 HB3 0.01 0.01 0.16 -0.04 1.41 1.56 1sxjE1 HIS 292 H 0.12 0.19 -1.00 -0.55 8.41 7.18 1sxjE1 HIS 292 HA -0.00 0.14 0.78 -0.75 4.63 4.79 1sxjE1 HIS 292 HB2 0.03 0.08 0.02 -0.04 3.26 3.34 1sxjE1 HIS 292 HB3 0.02 0.02 0.15 -0.04 3.20 3.35 1sxjE1 HIS 292 HD2 0.02 0.00 0.00 -0.04 6.97 6.96 1sxjE1 HIS 292 HE1 0.03 -0.05 0.01 -0.04 7.75 7.69 1sxjE1 CYS 293 H -0.04 0.22 -0.46 -0.55 8.50 7.67 1sxjE1 CYS 293 HA -0.04 0.03 0.28 -0.75 4.58 4.10 1sxjE1 CYS 293 HB2 -0.11 0.03 -0.07 -0.04 2.97 2.77 1sxjE1 CYS 293 HB3 -0.08 -0.04 0.15 -0.04 2.97 2.96 1sxjE1 ILE 294 H -0.01 0.26 -0.12 -0.55 8.25 7.83 1sxjE1 ILE 294 HA -0.21 0.16 0.96 -0.75 4.18 4.34 1sxjE1 ILE 294 HB -0.01 0.15 -0.01 -0.04 1.89 1.98 1sxjE1 ILE 294 HG12 -0.27 -0.09 -0.01 -0.04 1.49 1.09 1sxjE1 ILE 294 HG13 0.03 0.48 -0.16 -0.04 1.21 1.52 1sxjE1 ILE 294 HG23 -0.25 -0.04 -0.12 -0.04 0.93 0.48 1sxjE1 ILE 294 HD13 0.09 -0.08 0.05 -0.04 0.88 0.91 1sxjE1 PRO 295 HA -0.04 0.06 0.48 -0.51 4.44 4.42 1sxjE1 PRO 295 HB2 -0.08 -0.10 0.10 -0.04 2.28 2.16 1sxjE1 PRO 295 HB3 -0.05 0.05 0.09 -0.04 2.02 2.07 1sxjE1 PRO 295 HG2 -0.11 0.05 0.07 -0.04 2.03 2.01 1sxjE1 PRO 295 HG3 -0.08 0.11 0.04 -0.04 2.03 2.06 1sxjE1 PRO 295 HD2 -0.28 0.05 0.20 -0.04 3.68 3.62 1sxjE1 PRO 295 HD3 -0.18 0.36 0.16 -0.04 3.65 3.96 1sxjE1 ALA 296 H -0.00 0.23 0.24 -0.55 8.40 8.32 1sxjE1 ALA 296 HA 0.03 0.11 0.46 -0.75 4.34 4.19 1sxjE1 ALA 296 HB3 0.04 0.04 0.12 -0.04 1.41 1.56 1sxjE1 ASN 297 H -0.00 0.15 -0.07 -0.55 8.53 8.06 1sxjE1 ASN 297 HA 0.00 0.12 0.41 -0.75 4.76 4.54 1sxjE1 ASN 297 HB2 -0.00 0.05 0.05 -0.04 2.88 2.94 1sxjE1 ASN 297 HB3 -0.01 0.07 0.06 -0.04 2.79 2.88 1sxjE1 ASN 297 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.97 1sxjE1 ASN 297 HD22 -0.01 0.07 -0.02 -0.04 7.74 7.73 1sxjE1 ILE 298 H -0.00 0.12 -0.88 -0.55 8.25 6.94 1sxjE1 ILE 298 HA 0.05 0.08 0.52 -0.75 4.18 4.07 1sxjE1 ILE 298 HB -0.07 -0.04 0.09 -0.04 1.89 1.83 1sxjE1 ILE 298 HG12 -0.14 0.03 0.02 -0.04 1.49 1.36 1sxjE1 ILE 298 HG13 0.05 -0.02 0.03 -0.04 1.21 1.22 1sxjE1 ILE 298 HG23 -0.09 -0.00 -0.16 -0.04 0.93 0.63 1sxjE1 ILE 298 HD13 -0.01 0.00 -0.08 -0.04 0.88 0.75 1sxjE1 ILE 299 H 0.05 0.47 -0.01 -0.55 8.25 8.20 1sxjE1 ILE 299 HA 0.18 -0.00 0.30 -0.75 4.18 3.90 1sxjE1 ILE 299 HB 0.06 0.08 0.14 -0.04 1.89 2.14 1sxjE1 ILE 299 HG12 0.13 -0.04 -0.07 -0.04 1.49 1.47 1sxjE1 ILE 299 HG13 0.05 0.26 -0.04 -0.04 1.21 1.43 1sxjE1 ILE 299 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.84 1sxjE1 ILE 299 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.80 1sxjE1 LEU 300 H 0.02 0.52 -0.19 -0.55 8.37 8.17 1sxjE1 LEU 300 HA -0.12 0.02 0.27 -0.75 4.35 3.76 1sxjE1 LEU 300 HB2 -0.10 -0.00 0.03 -0.04 1.64 1.53 1sxjE1 LEU 300 HB3 -0.04 0.04 0.05 -0.04 1.64 1.65 1sxjE1 LEU 300 HG -0.15 0.01 -0.32 -0.04 1.64 1.14 1sxjE1 LEU 300 HD13 -0.79 -0.02 -0.03 -0.04 0.93 0.05 1sxjE1 LEU 300 HD23 -0.08 0.03 -0.11 -0.04 0.89 0.69 1sxjE1 LYS 301 H 0.04 0.34 -0.37 -0.55 8.42 7.88 1sxjE1 LYS 301 HA 0.16 0.00 0.31 -0.75 4.32 4.04 1sxjE1 LYS 301 HB2 0.10 0.08 0.23 -0.04 1.87 2.24 1sxjE1 LYS 301 HB3 0.08 -0.05 0.01 -0.04 1.79 1.79 1sxjE1 LYS 301 HG2 0.08 -0.06 0.04 -0.04 1.46 1.47 1sxjE1 LYS 301 HG3 0.05 0.39 0.20 -0.04 1.46 2.06 1sxjE1 LYS 301 HD2 0.04 -0.07 0.00 -0.04 1.69 1.62 1sxjE1 LYS 301 HD3 0.03 -0.05 0.00 -0.04 1.68 1.62 1sxjE1 LYS 301 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 1sxjE1 LYS 301 HE3 0.02 0.03 -0.07 -0.04 2.99 2.93 1sxjE1 GLU 302 H 0.15 0.49 -0.00 -0.55 8.60 8.70 1sxjE1 GLU 302 HA 0.11 0.00 0.36 -0.75 4.29 4.00 1sxjE1 GLU 302 HB2 0.17 0.07 0.10 -0.04 2.09 2.40 1sxjE1 GLU 302 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 1sxjE1 GLU 302 HG2 0.25 0.03 0.06 -0.04 2.34 2.64 1sxjE1 GLU 302 HG3 0.20 -0.06 0.00 -0.04 2.34 2.44 1sxjE1 LEU 303 H 0.08 0.65 -0.18 -0.55 8.37 8.38 1sxjE1 LEU 303 HA 0.00 -0.02 0.33 -0.75 4.35 3.91 1sxjE1 LEU 303 HB2 0.07 -0.07 0.02 -0.04 1.64 1.62 1sxjE1 LEU 303 HB3 0.06 0.13 0.07 -0.04 1.64 1.86 1sxjE1 LEU 303 HG 0.30 0.03 -0.29 -0.04 1.64 1.64 1sxjE1 LEU 303 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.86 1sxjE1 LEU 303 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.86 1sxjE1 THR 304 H 0.06 0.91 -0.05 -0.55 8.28 8.64 1sxjE1 THR 304 HA 0.12 -0.01 0.33 -0.75 4.39 4.08 1sxjE1 THR 304 HB 0.06 0.15 0.12 -0.04 4.32 4.61 1sxjE1 THR 304 HG23 -0.29 -0.03 -0.10 -0.04 1.22 0.76 1sxjE1 PHE 305 H 0.27 0.43 -0.35 -0.55 8.34 8.14 1sxjE1 PHE 305 HA 0.02 0.11 0.93 -0.75 4.62 4.93 1sxjE1 PHE 305 HB2 0.01 0.11 0.09 -0.04 3.15 3.31 1sxjE1 PHE 305 HB3 0.01 -0.04 0.02 -0.04 3.06 3.01 1sxjE1 PHE 305 HD2 0.01 0.19 0.00 -0.04 7.28 7.45 1sxjE1 PHE 305 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 1sxjE1 PHE 305 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 1sxjE1 SER 306 H 0.07 0.74 0.13 -0.55 8.46 8.86 1sxjE1 SER 306 HA 0.03 0.03 0.45 -0.75 4.49 4.25 1sxjE1 SER 306 HB2 -0.35 -0.05 0.12 -0.04 3.95 3.62 1sxjE1 SER 306 HB3 -0.21 0.03 0.07 -0.04 3.93 3.78 1sxjE1 LEU 307 H 0.02 0.01 -1.00 -0.55 8.37 6.85 1sxjE1 LEU 307 HA 0.00 0.16 0.74 -0.75 4.35 4.50 1sxjE1 LEU 307 HB2 0.02 0.12 -0.03 -0.04 1.64 1.72 1sxjE1 LEU 307 HB3 0.00 -0.04 -0.08 -0.04 1.64 1.48 1sxjE1 LEU 307 HG 0.03 0.07 -0.11 -0.04 1.64 1.59 1sxjE1 LEU 307 HD13 0.09 -0.03 -0.13 -0.04 0.93 0.83 1sxjE1 LEU 307 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1sxjE1 LEU 308 H -0.01 0.14 -0.07 -0.55 8.37 7.87 1sxjE1 LEU 308 HA -0.02 0.08 0.47 -0.75 4.35 4.12 1sxjE1 LEU 308 HB2 -0.01 0.07 0.14 -0.04 1.64 1.80 1sxjE1 LEU 308 HB3 -0.03 -0.05 0.11 -0.04 1.64 1.63 1sxjE1 LEU 308 HG -0.18 0.41 0.30 -0.04 1.64 2.13 1sxjE1 LEU 308 HD13 -0.41 -0.05 0.03 -0.04 0.93 0.46 1sxjE1 LEU 308 HD23 -0.08 -0.04 0.01 -0.04 0.89 0.74 1sxjE1 ASP 309 H 0.04 0.20 -0.46 -0.55 8.40 7.63 1sxjE1 ASP 309 HA 0.03 0.12 0.56 -0.75 4.63 4.59 1sxjE1 ASP 309 HB2 0.05 0.04 -0.03 -0.04 2.71 2.73 1sxjE1 ASP 309 HB3 0.04 -0.05 0.08 -0.04 2.70 2.73 1sxjE1 VAL 310 H 0.01 0.35 -0.72 -0.55 8.24 7.33 1sxjE1 VAL 310 HA 0.01 0.01 0.54 -0.75 4.13 3.94 1sxjE1 VAL 310 HB 0.00 0.25 0.09 -0.04 2.12 2.42 1sxjE1 VAL 310 HG13 0.00 -0.05 -0.19 -0.04 0.97 0.69 1sxjE1 VAL 310 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 1sxjE1 GLU 311 H 0.01 0.16 0.16 -0.55 8.60 8.39 1sxjE1 GLU 311 HA 0.00 0.14 0.40 -0.75 4.29 4.08 1sxjE1 GLU 311 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1sxjE1 GLU 311 HB3 0.00 -0.04 0.09 -0.04 1.99 2.00 1sxjE1 GLU 311 HG2 0.00 -0.02 -0.00 -0.04 2.34 2.28 1sxjE1 GLU 311 HG3 0.00 -0.01 -0.12 -0.04 2.34 2.17 1sxjE1 THR 312 H 0.00 0.04 -0.26 -0.55 8.28 7.52 1sxjE1 THR 312 HA -0.00 0.06 0.36 -0.75 4.39 4.06 1sxjE1 THR 312 HB -0.00 0.05 0.04 -0.04 4.32 4.36 1sxjE1 THR 312 HG23 -0.00 0.00 0.09 -0.04 1.22 1.27 1sxjE1 LEU 313 H -0.00 0.50 -0.93 -0.55 8.37 7.39 1sxjE1 LEU 313 HA -0.01 0.06 0.78 -0.75 4.35 4.43 1sxjE1 LEU 313 HB2 -0.01 0.17 -0.01 -0.04 1.64 1.75 1sxjE1 LEU 313 HB3 -0.02 -0.11 -0.03 -0.04 1.64 1.44 1sxjE1 LEU 313 HG -0.01 -0.18 -0.62 -0.04 1.64 0.79 1sxjE1 LEU 313 HD13 -0.01 0.04 -0.06 -0.04 0.93 0.85 1sxjE1 LEU 313 HD23 -0.01 0.07 0.01 -0.04 0.89 0.92 1sxjE1 ASN 314 H -0.01 0.11 0.14 -0.55 8.53 8.22 1sxjE1 ASN 314 HA -0.01 0.24 0.70 -0.75 4.76 4.94 1sxjE1 ASN 314 HB2 -0.01 -0.04 0.18 -0.04 2.88 2.97 1sxjE1 ASN 314 HB3 -0.01 0.11 0.11 -0.04 2.79 2.95 1sxjE1 ASN 314 HD21 -0.01 0.08 0.11 -0.04 7.03 7.17 1sxjE1 ASN 314 HD22 -0.01 0.05 0.21 -0.04 7.74 7.94 1sxjE1 THR 315 H -0.01 0.18 0.18 -0.55 8.28 8.08 1sxjE1 THR 315 HA -0.02 0.09 0.35 -0.75 4.39 4.07 1sxjE1 THR 315 HB -0.01 -0.03 0.11 -0.04 4.32 4.35 1sxjE1 THR 315 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 1sxjE1 THR 316 H -0.02 0.02 -0.37 -0.55 8.28 7.36 1sxjE1 THR 316 HA -0.03 0.06 0.40 -0.75 4.39 4.07 1sxjE1 THR 316 HB -0.02 -0.06 0.12 -0.04 4.32 4.32 1sxjE1 THR 316 HG23 -0.02 0.04 -0.13 -0.04 1.22 1.07 1sxjE1 ASN 317 H -0.02 0.07 0.01 -0.55 8.53 8.04 1sxjE1 ASN 317 HA -0.03 0.10 0.32 -0.75 4.76 4.39 1sxjE1 ASN 317 HB2 -0.02 0.00 0.08 -0.04 2.88 2.90 1sxjE1 ASN 317 HB3 -0.02 0.05 -0.03 -0.04 2.79 2.74 1sxjE1 ASN 317 HD21 -0.01 0.10 0.17 -0.04 7.03 7.25 1sxjE1 ASN 317 HD22 -0.01 0.08 0.01 -0.04 7.74 7.78 1sxjE1 LYS 318 H -0.03 0.39 -0.35 -0.55 8.42 7.88 1sxjE1 LYS 318 HA -0.04 0.05 0.41 -0.75 4.32 3.99 1sxjE1 LYS 318 HB2 -0.03 0.04 0.07 -0.04 1.87 1.90 1sxjE1 LYS 318 HB3 -0.04 -0.05 0.00 -0.04 1.79 1.67 1sxjE1 LYS 318 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.38 1sxjE1 LYS 318 HG3 -0.02 0.03 -0.16 -0.04 1.46 1.26 1sxjE1 LYS 318 HD2 -0.01 -0.11 -0.11 -0.04 1.69 1.42 1sxjE1 LYS 318 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 1sxjE1 LYS 318 HE2 -0.01 0.06 -0.01 -0.04 2.99 3.00 1sxjE1 LYS 318 HE3 -0.01 0.19 -0.03 -0.04 2.99 3.10 1sxjE1 SER 319 H -0.04 0.64 0.10 -0.55 8.46 8.60 1sxjE1 SER 319 HA -0.06 -0.04 0.44 -0.75 4.49 4.07 1sxjE1 SER 319 HB2 -0.05 -0.07 0.14 -0.04 3.95 3.93 1sxjE1 SER 319 HB3 -0.04 -0.03 0.18 -0.04 3.93 4.00 1sxjE1 SER 320 H -0.10 0.42 -0.66 -0.55 8.46 7.57 1sxjE1 SER 320 HA -0.28 0.04 0.75 -0.75 4.49 4.24 1sxjE1 SER 320 HB2 -0.13 0.19 0.06 -0.04 3.95 4.03 1sxjE1 SER 320 HB3 -0.34 -0.06 0.07 -0.04 3.93 3.56 1sxjE1 ILE 321 H -0.08 0.42 0.04 -0.55 8.25 8.08 1sxjE1 ILE 321 HA 0.05 0.06 0.54 -0.75 4.18 4.07 1sxjE1 ILE 321 HB -0.03 0.09 0.26 -0.04 1.89 2.17 1sxjE1 ILE 321 HG12 -0.03 0.59 0.10 -0.04 1.49 2.11 1sxjE1 ILE 321 HG13 -0.02 -0.05 -0.10 -0.04 1.21 1.00 1sxjE1 ILE 321 HG23 0.09 -0.02 -0.12 -0.04 0.93 0.83 1sxjE1 ILE 321 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.75 1sxjE1 ILE 322 H -0.06 0.54 0.07 -0.55 8.25 8.25 1sxjE1 ILE 322 HA -0.03 0.07 0.42 -0.75 4.18 3.89 1sxjE1 ILE 322 HB -0.05 -0.04 -0.04 -0.04 1.89 1.73 1sxjE1 ILE 322 HG12 -0.07 0.19 0.13 -0.04 1.49 1.71 1sxjE1 ILE 322 HG13 -0.05 -0.14 0.07 -0.04 1.21 1.05 1sxjE1 ILE 322 HG23 -0.18 0.02 0.03 -0.04 0.93 0.76 1sxjE1 ILE 322 HD13 -0.04 -0.00 0.03 -0.04 0.88 0.82 1sxjE1 GLU 323 H -0.07 0.32 -0.27 -0.55 8.60 8.04 1sxjE1 GLU 323 HA 0.01 -0.01 0.36 -0.75 4.29 3.90 1sxjE1 GLU 323 HB2 -0.09 0.11 0.17 -0.04 2.09 2.24 1sxjE1 GLU 323 HB3 -0.25 0.14 0.11 -0.04 1.99 1.94 1sxjE1 GLU 323 HG2 0.00 -0.01 -0.21 -0.04 2.34 2.08 1sxjE1 GLU 323 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.27 1sxjE1 TYR 324 H -0.02 0.47 -0.40 -0.55 8.29 7.78 1sxjE1 TYR 324 HA 0.28 -0.03 0.40 -0.75 4.56 4.45 1sxjE1 TYR 324 HB2 0.13 0.18 0.17 -0.04 3.06 3.50 1sxjE1 TYR 324 HB3 0.18 -0.07 0.05 -0.04 2.98 3.10 1sxjE1 TYR 324 HD2 0.03 -0.06 -0.08 -0.04 7.15 7.00 1sxjE1 TYR 324 HE2 0.01 0.02 0.00 -0.04 6.85 6.84 1sxjE1 SER 325 H 0.30 0.47 -0.30 -0.55 8.46 8.39 1sxjE1 SER 325 HA 0.01 0.01 0.53 -0.75 4.49 4.28 1sxjE1 SER 325 HB2 -0.19 -0.09 0.01 -0.04 3.95 3.63 1sxjE1 SER 325 HB3 0.04 0.08 0.09 -0.04 3.93 4.09 1sxjE1 SER 326 H 0.11 0.88 0.06 -0.55 8.46 8.97 1sxjE1 SER 326 HA 0.04 -0.03 0.38 -0.75 4.49 4.14 1sxjE1 SER 326 HB2 0.04 -0.04 0.04 -0.04 3.95 3.95 1sxjE1 SER 326 HB3 0.06 0.16 0.22 -0.04 3.93 4.33 1sxjE1 VAL 327 H 0.17 0.65 -0.19 -0.55 8.24 8.33 1sxjE1 VAL 327 HA 0.02 0.03 0.46 -0.75 4.13 3.88 1sxjE1 VAL 327 HB 0.26 0.12 0.15 -0.04 2.12 2.61 1sxjE1 VAL 327 HG13 -0.20 -0.01 -0.18 -0.04 0.97 0.53 1sxjE1 VAL 327 HG23 0.08 0.00 0.01 -0.04 0.95 1.00 1sxjE1 PHE 328 H 0.44 0.70 -0.02 -0.55 8.34 8.91 1sxjE1 PHE 328 HA 0.07 -0.03 0.41 -0.75 4.62 4.31 1sxjE1 PHE 328 HB2 0.12 0.17 0.18 -0.04 3.15 3.57 1sxjE1 PHE 328 HB3 0.07 -0.07 0.03 -0.04 3.06 3.05 1sxjE1 PHE 328 HD2 0.22 0.23 0.15 -0.04 7.28 7.83 1sxjE1 PHE 328 HE2 0.02 -0.03 -0.01 -0.04 7.38 7.32 1sxjE1 PHE 328 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.17 1sxjE1 ASP 329 H 0.08 0.48 -0.66 -0.55 8.40 7.75 1sxjE1 ASP 329 HA 0.00 -0.04 0.43 -0.75 4.63 4.26 1sxjE1 ASP 329 HB2 0.01 0.11 0.08 -0.04 2.71 2.86 1sxjE1 ASP 329 HB3 0.02 0.15 0.16 -0.04 2.70 2.99 1sxjE1 GLU 330 H -0.01 0.42 -0.05 -0.55 8.60 8.42 1sxjE1 GLU 330 HA -0.04 -0.01 0.33 -0.75 4.29 3.81 1sxjE1 GLU 330 HB2 -0.02 0.07 0.18 -0.04 2.09 2.28 1sxjE1 GLU 330 HB3 -0.06 0.13 0.14 -0.04 1.99 2.16 1sxjE1 GLU 330 HG2 -0.05 -0.01 -0.14 -0.04 2.34 2.10 1sxjE1 GLU 330 HG3 -0.03 -0.03 0.02 -0.04 2.34 2.25 1sxjE1 ARG 331 H -0.11 0.40 -0.29 -0.55 8.46 7.91 1sxjE1 ARG 331 HA -0.18 0.01 0.23 -0.75 4.34 3.64 1sxjE1 ARG 331 HB2 -0.08 0.19 0.06 -0.04 1.90 2.02 1sxjE1 ARG 331 HB3 -0.12 -0.07 -0.06 -0.04 1.80 1.51 1sxjE1 ARG 331 HG2 -0.29 0.24 -0.06 -0.04 1.67 1.52 1sxjE1 ARG 331 HG3 -0.59 -0.03 -0.05 -0.04 1.67 0.96 1sxjE1 ARG 331 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.06 1sxjE1 ARG 331 HD3 -0.12 -0.01 -0.06 -0.04 3.22 2.99 1sxjE1 LEU 332 H -0.15 0.50 -0.37 -0.55 8.37 7.80 1sxjE1 LEU 332 HA -0.35 -0.05 0.36 -0.75 4.35 3.55 1sxjE1 LEU 332 HB2 -0.05 0.29 0.20 -0.04 1.64 2.04 1sxjE1 LEU 332 HB3 -0.04 -0.12 -0.04 -0.04 1.64 1.40 1sxjE1 LEU 332 HG 0.05 0.18 0.02 -0.04 1.64 1.84 1sxjE1 LEU 332 HD13 0.02 -0.05 -0.12 -0.04 0.93 0.74 1sxjE1 LEU 332 HD23 0.09 -0.03 -0.03 -0.04 0.89 0.88 1sxjE1 SER 333 H -0.09 0.44 -0.06 -0.55 8.46 8.21 1sxjE1 SER 333 HA -0.05 0.04 0.51 -0.75 4.49 4.23 1sxjE1 SER 333 HB2 -0.03 -0.05 0.15 -0.04 3.95 3.98 1sxjE1 SER 333 HB3 -0.04 -0.07 0.08 -0.04 3.93 3.87 1sxjE1 LEU 334 H -0.14 0.29 -0.70 -0.55 8.37 7.27 1sxjE1 LEU 334 HA -0.04 0.15 0.94 -0.75 4.35 4.65 1sxjE1 LEU 334 HB2 -0.08 0.06 -0.02 -0.04 1.64 1.55 1sxjE1 LEU 334 HB3 -0.03 -0.09 0.14 -0.04 1.64 1.61 1sxjE1 LEU 334 HG -0.06 0.13 -0.18 -0.04 1.64 1.49 1sxjE1 LEU 334 HD13 -0.04 -0.04 -0.09 -0.04 0.93 0.73 1sxjE1 LEU 334 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 1sxjE1 GLY 335 H -0.09 0.40 -0.08 -0.55 8.43 8.11 1sxjE1 GLY 335 HA2 0.02 0.12 0.73 -0.51 4.01 4.37 1sxjE1 GLY 335 HA3 0.10 -0.04 0.29 -0.51 4.01 3.86 1sxjE1 ASN 336 H 0.04 -0.01 0.13 -0.55 8.53 8.15 1sxjE1 ASN 336 HA -0.00 0.34 1.12 -0.75 4.76 5.46 1sxjE1 ASN 336 HB2 -0.03 -0.01 0.01 -0.04 2.88 2.82 1sxjE1 ASN 336 HB3 -0.01 0.10 -0.04 -0.04 2.79 2.79 1sxjE1 ASN 336 HD21 -0.05 0.01 0.03 -0.04 7.03 6.99 1sxjE1 ASN 336 HD22 -0.05 0.02 -0.02 -0.04 7.74 7.65 1sxjE1 LYS 337 H -0.12 0.08 0.13 -0.55 8.42 7.96 1sxjE1 LYS 337 HA -0.14 0.09 0.58 -0.75 4.32 4.09 1sxjE1 LYS 337 HB2 -0.85 0.02 0.22 -0.04 1.87 1.23 1sxjE1 LYS 337 HB3 -0.91 -0.07 0.10 -0.04 1.79 0.87 1sxjE1 LYS 337 HG2 -0.24 0.05 0.05 -0.04 1.46 1.28 1sxjE1 LYS 337 HG3 -0.22 -0.02 0.07 -0.04 1.46 1.25 1sxjE1 LYS 337 HD2 -0.44 0.01 0.06 -0.04 1.69 1.28 1sxjE1 LYS 337 HD3 -0.49 -0.00 0.04 -0.04 1.68 1.19 1sxjE1 LYS 337 HE2 -0.08 0.02 0.02 -0.04 2.99 2.92 1sxjE1 LYS 337 HE3 -0.10 0.01 0.03 -0.04 2.99 2.88 1sxjE1 ALA 338 H 0.01 0.32 0.31 -0.55 8.40 8.49 1sxjE1 ALA 338 HA 0.20 0.12 0.28 -0.75 4.34 4.18 1sxjE1 ALA 338 HB3 0.06 0.03 0.12 -0.04 1.41 1.58 1sxjE1 ILE 339 H 0.08 0.15 -0.08 -0.55 8.25 7.85 1sxjE1 ILE 339 HA 0.07 0.05 0.39 -0.75 4.18 3.94 1sxjE1 ILE 339 HB -0.02 0.05 -0.08 -0.04 1.89 1.79 1sxjE1 ILE 339 HG12 0.20 0.03 0.05 -0.04 1.49 1.73 1sxjE1 ILE 339 HG13 0.19 -0.22 0.02 -0.04 1.21 1.15 1sxjE1 ILE 339 HG23 -0.16 0.02 -0.01 -0.04 0.93 0.74 1sxjE1 ILE 339 HD13 0.20 0.04 -0.02 -0.04 0.88 1.05 1sxjE1 PHE 340 H 0.34 0.16 -0.21 -0.55 8.34 8.08 1sxjE1 PHE 340 HA -0.09 0.01 0.29 -0.75 4.62 4.08 1sxjE1 PHE 340 HB2 -0.33 0.23 0.04 -0.04 3.15 3.05 1sxjE1 PHE 340 HB3 -0.26 0.02 -0.00 -0.04 3.06 2.78 1sxjE1 PHE 340 HD2 -0.07 -0.07 0.02 -0.04 7.28 7.12 1sxjE1 PHE 340 HE2 0.01 0.01 0.01 -0.04 7.38 7.38 1sxjE1 PHE 340 HZ 0.01 0.03 0.02 -0.04 7.32 7.34 1sxjE1 HIS 341 H 0.12 0.31 -0.62 -0.55 8.41 7.68 1sxjE1 HIS 341 HA 0.35 0.12 0.71 -0.75 4.63 5.06 1sxjE1 HIS 341 HB2 0.13 0.08 0.05 -0.04 3.26 3.49 1sxjE1 HIS 341 HB3 0.24 0.05 -0.04 -0.04 3.20 3.41 1sxjE1 HIS 341 HD2 0.04 -0.00 -0.32 -0.04 6.97 6.64 1sxjE1 HIS 341 HE1 0.05 0.00 -0.11 -0.04 7.75 7.65 1sxjE1 LEU 342 H 0.18 0.45 0.17 -0.55 8.37 8.62 1sxjE1 LEU 342 HA 0.11 0.08 0.47 -0.75 4.35 4.26 1sxjE1 LEU 342 HB2 0.08 -0.02 0.14 -0.04 1.64 1.80 1sxjE1 LEU 342 HB3 0.08 -0.01 -0.01 -0.04 1.64 1.66 1sxjE1 LEU 342 HG 0.10 0.06 0.00 -0.04 1.64 1.77 1sxjE1 LEU 342 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 1sxjE1 LEU 342 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 1sxjE1 GLU 343 H 0.06 0.86 -0.01 -0.55 8.60 8.95 1sxjE1 GLU 343 HA -0.03 0.04 0.39 -0.75 4.29 3.94 1sxjE1 GLU 343 HB2 -0.04 -0.03 -0.01 -0.04 2.09 1.97 1sxjE1 GLU 343 HB3 -0.03 0.06 -0.03 -0.04 1.99 1.95 1sxjE1 GLU 343 HG2 -0.08 -0.02 -0.22 -0.04 2.34 1.98 1sxjE1 GLU 343 HG3 -0.07 -0.00 -0.05 -0.04 2.34 2.17 1sxjE1 GLY 344 H 0.04 0.36 -0.29 -0.55 8.43 7.99 1sxjE1 GLY 344 HA2 -0.08 -0.01 0.36 -0.51 4.01 3.77 1sxjE1 GLY 344 HA3 0.12 0.13 0.29 -0.51 4.01 4.04 1sxjE1 PHE 345 H -0.25 0.27 -0.67 -0.55 8.34 7.14 1sxjE1 PHE 345 HA -1.31 0.05 0.44 -0.75 4.62 3.04 1sxjE1 PHE 345 HB2 -0.48 0.04 0.09 -0.04 3.15 2.75 1sxjE1 PHE 345 HB3 -0.25 0.24 0.18 -0.04 3.06 3.19 1sxjE1 PHE 345 HD2 -0.11 0.05 -0.16 -0.04 7.28 7.01 1sxjE1 PHE 345 HE2 0.03 0.04 -0.17 -0.04 7.38 7.24 1sxjE1 PHE 345 HZ -0.01 0.03 -0.09 -0.04 7.32 7.20 1sxjE1 ILE 346 H -0.13 0.43 -0.07 -0.55 8.25 7.94 1sxjE1 ILE 346 HA -0.40 0.06 0.43 -0.75 4.18 3.51 1sxjE1 ILE 346 HB -0.09 0.08 0.15 -0.04 1.89 1.99 1sxjE1 ILE 346 HG12 0.01 -0.00 -0.02 -0.04 1.49 1.44 1sxjE1 ILE 346 HG13 0.09 0.19 0.08 -0.04 1.21 1.53 1sxjE1 ILE 346 HG23 -0.09 -0.02 -0.09 -0.04 0.93 0.69 1sxjE1 ILE 346 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.75 1sxjE1 ALA 347 H -0.22 0.54 -0.18 -0.55 8.40 7.99 1sxjE1 ALA 347 HA -0.14 -0.01 0.35 -0.75 4.34 3.78 1sxjE1 ALA 347 HB3 -0.13 0.03 0.03 -0.04 1.41 1.30 1sxjE1 LYS 348 H -0.40 0.46 -0.26 -0.55 8.42 7.67 1sxjE1 LYS 348 HA -0.30 0.02 0.42 -0.75 4.32 3.71 1sxjE1 LYS 348 HB2 -0.74 0.17 0.14 -0.04 1.87 1.40 1sxjE1 LYS 348 HB3 -1.65 -0.03 0.05 -0.04 1.79 0.11 1sxjE1 LYS 348 HG2 -0.25 0.06 0.07 -0.04 1.46 1.31 1sxjE1 LYS 348 HG3 -0.30 -0.02 0.04 -0.04 1.46 1.14 1sxjE1 LYS 348 HD2 -0.51 -0.00 0.03 -0.04 1.69 1.17 1sxjE1 LYS 348 HD3 -0.24 -0.02 0.01 -0.04 1.68 1.39 1sxjE1 LYS 348 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1sxjE1 LYS 348 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1sxjE1 VAL 349 H -0.39 0.29 -0.51 -0.55 8.24 7.09 1sxjE1 VAL 349 HA -0.08 0.07 0.55 -0.75 4.13 3.92 1sxjE1 VAL 349 HB -0.31 0.13 0.21 -0.04 2.12 2.10 1sxjE1 VAL 349 HG13 -0.13 -0.01 -0.13 -0.04 0.97 0.66 1sxjE1 VAL 349 HG23 -0.75 0.12 0.02 -0.04 0.95 0.30 1sxjE1 MET 350 H -0.16 0.70 0.11 -0.55 8.47 8.57 1sxjE1 MET 350 HA -0.07 0.10 0.38 -0.75 4.52 4.17 1sxjE1 MET 350 HB2 -0.09 0.05 0.04 -0.04 2.15 2.10 1sxjE1 MET 350 HB3 -0.06 -0.07 0.01 -0.04 2.03 1.87 1sxjE1 MET 350 HG2 -0.07 0.14 0.08 -0.04 2.63 2.75 1sxjE1 MET 350 HG3 -0.11 0.16 0.05 -0.04 2.56 2.62 1sxjE1 MET 350 HE3 -0.04 0.03 -0.02 -0.04 2.10 2.03 1sxjE1 CYS 351 H -0.09 0.18 -0.91 -0.55 8.50 7.13 1sxjE1 CYS 351 HA -0.03 0.07 0.66 -0.75 4.58 4.53 1sxjE1 CYS 351 HB2 -0.06 0.11 0.05 -0.04 2.97 3.03 1sxjE1 CYS 351 HB3 -0.02 -0.05 -0.04 -0.04 2.97 2.83 1sxjE1 CYS 352 H 0.00 0.32 -0.05 -0.55 8.50 8.23 1sxjE1 CYS 352 HA 0.05 -0.02 0.40 -0.75 4.58 4.24 1sxjE1 CYS 352 HB2 0.16 0.20 0.29 -0.04 2.97 3.57 1sxjE1 CYS 352 HB3 0.02 -0.01 0.03 -0.04 2.97 2.98 1sxjE1 LEU 353 H -0.02 0.30 -0.49 -0.55 8.37 7.62 1sxjE1 LEU 353 HA -0.02 0.04 0.66 -0.75 4.35 4.28 1sxjE1 LEU 353 HB2 -0.03 -0.11 0.16 -0.04 1.64 1.62 1sxjE1 LEU 353 HB3 -0.02 0.03 0.05 -0.04 1.64 1.66 1sxjE1 LEU 353 HG -0.04 0.17 -0.08 -0.04 1.64 1.65 1sxjE1 LEU 353 HD13 -0.04 0.02 -0.06 -0.04 0.93 0.81 1sxjE1 LEU 353 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 1sxjE1 ASP 354 H -0.03 0.23 0.03 -0.55 8.40 8.09 1sxjE1 ASP 354 HA -0.02 -0.01 0.20 -0.75 4.63 4.05 1sxjE1 ASP 354 HB2 -0.03 0.05 0.26 -0.04 2.71 2.96 1sxjE1 ASP 354 HB3 -0.02 0.07 0.19 -0.04 2.70 2.89