============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TRP 38 1.040 31.448 32.321 49.493 -99.200 -91.000 TRP6 38 1.020 29.948 32.054 51.315 -99.200 -91.000 TYR 47 0.840 36.720 33.023 60.041 -99.200 -91.000 PHE 53 1.000 43.910 15.402 65.446 -99.200 -91.000 HIS 62 0.900 48.344 19.768 53.384 -99.200 -91.000 TYR 80 0.840 36.546 6.039 78.688 -99.200 -91.000 PHE 82 1.000 40.556 2.079 68.779 -99.200 -91.000 TYR 86 0.840 44.459 9.444 73.728 -99.200 -91.000 PHE 88 1.000 46.842 10.192 62.317 -99.200 -91.000 TYR 103 0.840 38.188 23.426 74.662 -99.200 -91.000 TRP 111 1.040 35.030 12.435 90.300 -99.200 -91.000 TRP6 111 1.020 36.370 14.183 91.155 -99.200 -91.000 TYR 116 0.840 27.638 10.281 86.169 -99.200 -91.000 TRP 120 1.040 31.481 1.593 77.601 -99.200 -91.000 TRP6 120 1.020 32.629 2.889 79.204 -99.200 -91.000 TYR 130 0.840 31.472 7.858 76.639 -99.200 -91.000 TRP 151 1.040 32.938 23.036 63.925 -99.200 -91.000 TRP6 151 1.020 31.003 22.037 64.829 -99.200 -91.000 PHE 152 1.000 36.416 26.764 57.778 -99.200 -91.000 PHE 176 1.000 26.842 31.553 59.295 -99.200 -91.000 TRP 184 1.040 37.254 16.437 48.402 -99.200 -91.000 TRP6 184 1.020 39.569 16.582 48.835 -99.200 -91.000 TYR 190 0.840 46.494 6.464 47.523 -99.200 -91.000 TYR 192 0.840 44.834 17.286 50.226 -99.200 -91.000 HIS 196 0.900 48.979 18.480 49.148 -99.200 -91.000 TYR 200 0.840 44.512 6.059 53.768 -99.200 -91.000 HIS 201 0.900 44.433 6.098 63.740 -99.200 -91.000 TRP 204 1.040 43.660 2.046 55.536 -99.200 -91.000 TRP6 204 1.020 41.305 1.893 55.259 -99.200 -91.000 TYR 208 0.840 41.051 -1.191 64.764 -99.200 -91.000 HIS 215 0.900 34.570 2.556 76.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1surA1 SER 1 HA 0.04 -0.05 0.13 -0.75 4.49 3.85 1surA1 SER 1 HB2 0.05 -0.03 0.00 -0.04 3.95 3.93 1surA1 SER 1 HB3 0.03 -0.03 0.04 -0.04 3.93 3.93 1surA1 LYS 2 H 0.02 0.15 0.08 -0.55 8.42 8.11 1surA1 LYS 2 HA 0.02 -0.01 0.43 -0.75 4.32 4.00 1surA1 LYS 2 HB2 -0.00 -0.07 0.14 -0.04 1.87 1.90 1surA1 LYS 2 HB3 -0.02 0.13 0.04 -0.04 1.79 1.90 1surA1 LYS 2 HG2 -0.09 0.01 0.12 -0.04 1.46 1.47 1surA1 LYS 2 HG3 -0.03 -0.06 0.09 -0.04 1.46 1.42 1surA1 LYS 2 HD2 -0.04 -0.08 0.02 -0.04 1.69 1.55 1surA1 LYS 2 HD3 -0.10 0.16 0.04 -0.04 1.68 1.74 1surA1 LYS 2 HE2 -0.05 -0.09 0.04 -0.04 2.99 2.85 1surA1 LYS 2 HE3 -0.06 -0.00 0.03 -0.04 2.99 2.91 1surA1 LEU 3 H 0.05 0.09 0.22 -0.55 8.37 8.18 1surA1 LEU 3 HA 0.11 0.03 0.43 -0.75 4.35 4.16 1surA1 LEU 3 HB2 0.03 0.03 0.08 -0.04 1.64 1.73 1surA1 LEU 3 HB3 0.26 -0.05 -0.03 -0.04 1.64 1.77 1surA1 LEU 3 HG 0.14 0.03 0.14 -0.04 1.64 1.91 1surA1 LEU 3 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 1surA1 LEU 3 HD23 0.11 0.00 0.02 -0.04 0.89 0.99 1surA1 ASP 4 H 0.12 0.13 0.13 -0.55 8.40 8.24 1surA1 ASP 4 HA 0.11 0.21 0.84 -0.75 4.63 5.03 1surA1 ASP 4 HB2 0.05 0.19 0.06 -0.04 2.71 2.97 1surA1 ASP 4 HB3 0.05 -0.05 0.20 -0.04 2.70 2.86 1surA1 LEU 5 H 0.14 0.30 0.12 -0.55 8.37 8.39 1surA1 LEU 5 HA -0.21 0.06 0.30 -0.75 4.35 3.74 1surA1 LEU 5 HB2 -0.11 0.08 0.12 -0.04 1.64 1.70 1surA1 LEU 5 HB3 -0.05 -0.03 0.15 -0.04 1.64 1.66 1surA1 LEU 5 HG -0.19 0.02 -0.13 -0.04 1.64 1.30 1surA1 LEU 5 HD13 -0.74 -0.00 -0.12 -0.04 0.93 0.02 1surA1 LEU 5 HD23 -0.17 0.06 0.13 -0.04 0.89 0.88 1surA1 ASN 6 H -0.01 0.10 -0.10 -0.55 8.53 7.98 1surA1 ASN 6 HA -0.04 0.13 0.36 -0.75 4.76 4.45 1surA1 ASN 6 HB2 -0.00 -0.04 0.04 -0.04 2.88 2.84 1surA1 ASN 6 HB3 -0.01 0.05 -0.00 -0.04 2.79 2.78 1surA1 ASN 6 HD21 -0.03 0.07 0.00 -0.04 7.03 7.03 1surA1 ASN 6 HD22 -0.04 0.03 -0.02 -0.04 7.74 7.67 1surA1 ALA 7 H 0.01 0.06 -0.25 -0.55 8.40 7.67 1surA1 ALA 7 HA 0.00 0.07 0.44 -0.75 4.34 4.10 1surA1 ALA 7 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1surA1 LEU 8 H 0.01 0.60 -0.07 -0.55 8.37 8.36 1surA1 LEU 8 HA 0.01 -0.01 0.34 -0.75 4.35 3.94 1surA1 LEU 8 HB2 -0.03 0.13 0.10 -0.04 1.64 1.80 1surA1 LEU 8 HB3 -0.04 -0.03 -0.12 -0.04 1.64 1.41 1surA1 LEU 8 HG 0.07 -0.02 -0.05 -0.04 1.64 1.60 1surA1 LEU 8 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 1surA1 LEU 8 HD23 0.21 0.02 -0.18 -0.04 0.89 0.90 1surA1 ASN 9 H -0.06 0.61 -0.21 -0.55 8.53 8.32 1surA1 ASN 9 HA -0.05 -0.03 0.40 -0.75 4.76 4.32 1surA1 ASN 9 HB2 -0.06 0.10 0.12 -0.04 2.88 3.00 1surA1 ASN 9 HB3 -0.04 -0.06 -0.00 -0.04 2.79 2.64 1surA1 ASN 9 HD21 -0.13 0.45 0.03 -0.04 7.03 7.34 1surA1 ASN 9 HD22 -0.08 -0.09 -0.09 -0.04 7.74 7.43 1surA1 GLU 10 H -0.02 0.35 -0.50 -0.55 8.60 7.88 1surA1 GLU 10 HA -0.01 0.02 0.49 -0.75 4.29 4.04 1surA1 GLU 10 HB2 -0.01 0.22 0.14 -0.04 2.09 2.40 1surA1 GLU 10 HB3 -0.01 -0.11 0.10 -0.04 1.99 1.93 1surA1 GLU 10 HG2 -0.01 0.27 0.07 -0.04 2.34 2.62 1surA1 GLU 10 HG3 -0.01 -0.10 0.02 -0.04 2.34 2.21 1surA1 LEU 11 H -0.01 0.45 -0.41 -0.55 8.37 7.85 1surA1 LEU 11 HA -0.00 0.13 0.80 -0.75 4.35 4.52 1surA1 LEU 11 HB2 0.00 0.07 -0.01 -0.04 1.64 1.66 1surA1 LEU 11 HB3 0.00 -0.11 0.02 -0.04 1.64 1.51 1surA1 LEU 11 HG 0.00 0.17 -0.04 -0.04 1.64 1.72 1surA1 LEU 11 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.78 1surA1 LEU 11 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 1surA1 PRO 12 HA -0.00 0.12 0.51 -0.51 4.44 4.56 1surA1 PRO 12 HB2 0.00 -0.17 0.07 -0.04 2.28 2.13 1surA1 PRO 12 HB3 -0.00 0.04 0.14 -0.04 2.02 2.15 1surA1 PRO 12 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 1surA1 PRO 12 HG3 -0.00 0.11 0.09 -0.04 2.03 2.19 1surA1 PRO 12 HD2 0.00 0.03 0.21 -0.04 3.68 3.89 1surA1 PRO 12 HD3 -0.00 0.28 0.23 -0.04 3.65 4.11 1surA1 LYS 13 H -0.00 0.17 0.18 -0.55 8.42 8.22 1surA1 LYS 13 HA -0.00 0.15 0.37 -0.75 4.32 4.09 1surA1 LYS 13 HB2 -0.00 0.08 0.16 -0.04 1.87 2.07 1surA1 LYS 13 HB3 0.00 -0.07 0.17 -0.04 1.79 1.85 1surA1 LYS 13 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.31 1surA1 LYS 13 HG3 -0.00 -0.02 -0.10 -0.04 1.46 1.30 1surA1 LYS 13 HD2 0.00 0.07 0.05 -0.04 1.69 1.77 1surA1 LYS 13 HD3 0.00 -0.00 0.05 -0.04 1.68 1.69 1surA1 LYS 13 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1surA1 LYS 13 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 1surA1 VAL 14 H 0.00 0.08 -0.18 -0.55 8.24 7.59 1surA1 VAL 14 HA 0.00 0.08 0.41 -0.75 4.13 3.86 1surA1 VAL 14 HB 0.00 -0.04 0.07 -0.04 2.12 2.11 1surA1 VAL 14 HG13 0.00 0.02 -0.17 -0.04 0.97 0.78 1surA1 VAL 14 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 1surA1 ASP 15 H 0.00 0.27 -0.31 -0.55 8.40 7.82 1surA1 ASP 15 HA 0.01 0.04 0.54 -0.75 4.63 4.47 1surA1 ASP 15 HB2 0.00 0.14 0.06 -0.04 2.71 2.87 1surA1 ASP 15 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 1surA1 ARG 16 H 0.00 0.43 -0.22 -0.55 8.46 8.12 1surA1 ARG 16 HA 0.02 0.06 0.50 -0.75 4.34 4.17 1surA1 ARG 16 HB2 0.00 0.14 0.15 -0.04 1.90 2.15 1surA1 ARG 16 HB3 0.01 -0.08 -0.03 -0.04 1.80 1.66 1surA1 ARG 16 HG2 -0.00 0.07 -0.01 -0.04 1.67 1.69 1surA1 ARG 16 HG3 -0.00 0.10 -0.20 -0.04 1.67 1.52 1surA1 ARG 16 HD2 -0.01 -0.11 -0.01 -0.04 3.22 3.05 1surA1 ARG 16 HD3 -0.03 -0.10 -0.10 -0.04 3.22 2.95 1surA1 ILE 17 H 0.01 0.42 -0.16 -0.55 8.25 7.97 1surA1 ILE 17 HA 0.01 0.05 0.38 -0.75 4.18 3.86 1surA1 ILE 17 HB 0.00 0.19 0.17 -0.04 1.89 2.21 1surA1 ILE 17 HG12 -0.00 -0.01 0.05 -0.04 1.49 1.48 1surA1 ILE 17 HG13 0.00 0.16 0.10 -0.04 1.21 1.44 1surA1 ILE 17 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1surA1 ILE 17 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.80 1surA1 LEU 18 H 0.01 0.30 -0.19 -0.55 8.37 7.94 1surA1 LEU 18 HA 0.00 0.02 0.44 -0.75 4.35 4.06 1surA1 LEU 18 HB2 0.01 0.11 0.14 -0.04 1.64 1.86 1surA1 LEU 18 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 1surA1 LEU 18 HG 0.00 0.15 0.10 -0.04 1.64 1.85 1surA1 LEU 18 HD13 0.00 -0.02 0.00 -0.04 0.93 0.88 1surA1 LEU 18 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1surA1 ALA 19 H 0.02 0.41 -0.32 -0.55 8.40 7.96 1surA1 ALA 19 HA 0.02 0.03 0.45 -0.75 4.34 4.08 1surA1 ALA 19 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1surA1 LEU 20 H 0.02 0.39 -0.30 -0.55 8.37 7.94 1surA1 LEU 20 HA 0.03 0.11 0.80 -0.75 4.35 4.54 1surA1 LEU 20 HB2 0.03 0.10 0.05 -0.04 1.64 1.77 1surA1 LEU 20 HB3 0.03 -0.07 0.05 -0.04 1.64 1.60 1surA1 LEU 20 HG 0.08 0.18 -0.06 -0.04 1.64 1.80 1surA1 LEU 20 HD13 0.14 -0.02 -0.22 -0.04 0.93 0.78 1surA1 LEU 20 HD23 0.15 0.00 -0.15 -0.04 0.89 0.86 1surA1 ALA 21 H 0.00 0.35 -0.25 -0.55 8.40 7.96 1surA1 ALA 21 HA -0.02 0.03 0.34 -0.75 4.34 3.93 1surA1 ALA 21 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1surA1 GLU 22 H -0.01 0.24 -0.19 -0.55 8.60 8.09 1surA1 GLU 22 HA -0.03 0.06 0.45 -0.75 4.29 4.01 1surA1 GLU 22 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 1surA1 GLU 22 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 1surA1 GLU 22 HG2 -0.02 -0.00 -0.16 -0.04 2.34 2.11 1surA1 GLU 22 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.30 1surA1 THR 23 H -0.04 0.19 -0.16 -0.55 8.28 7.73 1surA1 THR 23 HA -0.16 0.04 0.41 -0.75 4.39 3.92 1surA1 THR 23 HB -0.07 0.14 0.14 -0.04 4.32 4.48 1surA1 THR 23 HG23 -0.41 -0.01 -0.10 -0.04 1.22 0.66 1surA1 ASN 24 H -0.09 0.60 -0.25 -0.55 8.53 8.25 1surA1 ASN 24 HA -0.16 -0.04 0.51 -0.75 4.76 4.32 1surA1 ASN 24 HB2 -0.06 0.17 0.13 -0.04 2.88 3.08 1surA1 ASN 24 HB3 -0.06 -0.04 0.03 -0.04 2.79 2.68 1surA1 ASN 24 HD21 -0.03 0.62 0.14 -0.04 7.03 7.72 1surA1 ASN 24 HD22 -0.03 -0.01 -0.13 -0.04 7.74 7.53 1surA1 ALA 25 H -0.08 0.45 -0.21 -0.55 8.40 8.01 1surA1 ALA 25 HA -0.06 0.04 0.52 -0.75 4.34 4.09 1surA1 ALA 25 HB3 -0.05 0.03 0.13 -0.04 1.41 1.49 1surA1 GLU 26 H -0.14 0.35 -0.16 -0.55 8.60 8.11 1surA1 GLU 26 HA -0.09 0.09 0.57 -0.75 4.29 4.10 1surA1 GLU 26 HB2 -0.23 0.11 0.14 -0.04 2.09 2.06 1surA1 GLU 26 HB3 -0.15 -0.03 0.03 -0.04 1.99 1.80 1surA1 GLU 26 HG2 -0.08 0.13 0.05 -0.04 2.34 2.39 1surA1 GLU 26 HG3 -0.07 -0.01 0.00 -0.04 2.34 2.22 1surA1 LEU 27 H -0.27 0.51 -0.00 -0.55 8.37 8.06 1surA1 LEU 27 HA -0.27 0.03 0.44 -0.75 4.35 3.79 1surA1 LEU 27 HB2 -0.22 0.01 0.14 -0.04 1.64 1.52 1surA1 LEU 27 HB3 -0.20 -0.05 -0.01 -0.04 1.64 1.34 1surA1 LEU 27 HG -0.71 0.24 0.07 -0.04 1.64 1.20 1surA1 LEU 27 HD13 -0.35 -0.03 -0.11 -0.04 0.93 0.39 1surA1 LEU 27 HD23 -0.89 -0.01 -0.01 -0.04 0.89 -0.07 1surA1 GLU 28 H -0.11 0.37 -0.38 -0.55 8.60 7.93 1surA1 GLU 28 HA -0.04 -0.00 0.44 -0.75 4.29 3.94 1surA1 GLU 28 HB2 -0.05 0.11 0.18 -0.04 2.09 2.29 1surA1 GLU 28 HB3 -0.05 0.16 0.07 -0.04 1.99 2.13 1surA1 GLU 28 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 1surA1 GLU 28 HG3 -0.01 -0.00 -0.00 -0.04 2.34 2.28 1surA1 LYS 29 H -0.07 0.26 -0.53 -0.55 8.42 7.53 1surA1 LYS 29 HA -0.02 0.05 0.56 -0.75 4.32 4.16 1surA1 LYS 29 HB2 -0.04 0.16 0.09 -0.04 1.87 2.03 1surA1 LYS 29 HB3 -0.02 -0.10 0.07 -0.04 1.79 1.70 1surA1 LYS 29 HG2 -0.02 -0.07 0.02 -0.04 1.46 1.35 1surA1 LYS 29 HG3 -0.04 0.18 0.08 -0.04 1.46 1.64 1surA1 LYS 29 HD2 -0.04 0.00 0.06 -0.04 1.69 1.67 1surA1 LYS 29 HD3 -0.02 -0.07 0.02 -0.04 1.68 1.57 1surA1 LYS 29 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.87 1surA1 LYS 29 HE3 -0.03 0.13 -0.02 -0.04 2.99 3.02 1surA1 LEU 30 H -0.04 0.25 -0.28 -0.55 8.37 7.75 1surA1 LEU 30 HA 0.01 0.04 0.62 -0.75 4.35 4.26 1surA1 LEU 30 HB2 -0.01 0.12 -0.01 -0.04 1.64 1.70 1surA1 LEU 30 HB3 0.03 -0.20 0.07 -0.04 1.64 1.50 1surA1 LEU 30 HG -0.09 0.19 0.05 -0.04 1.64 1.74 1surA1 LEU 30 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.69 1surA1 LEU 30 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1surA1 ASP 31 H 0.05 0.01 0.16 -0.55 8.40 8.07 1surA1 ASP 31 HA 0.12 0.28 0.77 -0.75 4.63 5.05 1surA1 ASP 31 HB2 0.16 -0.07 0.17 -0.04 2.71 2.93 1surA1 ASP 31 HB3 0.07 0.12 0.09 -0.04 2.70 2.95 1surA1 ALA 32 H 0.32 0.15 0.14 -0.55 8.40 8.47 1surA1 ALA 32 HA 0.02 0.26 0.42 -0.75 4.34 4.29 1surA1 ALA 32 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.36 1surA1 GLU 33 H 0.13 0.08 -0.14 -0.55 8.60 8.12 1surA1 GLU 33 HA 0.01 0.13 0.35 -0.75 4.29 4.01 1surA1 GLU 33 HB2 0.08 -0.06 0.05 -0.04 2.09 2.13 1surA1 GLU 33 HB3 0.04 0.09 -0.00 -0.04 1.99 2.08 1surA1 GLU 33 HG2 0.10 0.08 0.01 -0.04 2.34 2.49 1surA1 GLU 33 HG3 0.06 0.07 0.01 -0.04 2.34 2.44 1surA1 GLY 34 H 0.07 0.06 -0.25 -0.55 8.43 7.76 1surA1 GLY 34 HA2 0.07 0.09 0.47 -0.51 4.01 4.14 1surA1 GLY 34 HA3 0.07 0.01 0.30 -0.51 4.01 3.88 1surA1 ARG 35 H 0.06 0.52 -0.18 -0.55 8.46 8.31 1surA1 ARG 35 HA 0.11 0.04 0.49 -0.75 4.34 4.22 1surA1 ARG 35 HB2 0.04 0.10 0.15 -0.04 1.90 2.15 1surA1 ARG 35 HB3 0.06 -0.07 -0.06 -0.04 1.80 1.68 1surA1 ARG 35 HG2 -0.04 -0.04 0.00 -0.04 1.67 1.56 1surA1 ARG 35 HG3 0.02 0.03 -0.15 -0.04 1.67 1.53 1surA1 ARG 35 HD2 0.01 0.04 -0.06 -0.04 3.22 3.17 1surA1 ARG 35 HD3 -0.02 -0.11 -0.08 -0.04 3.22 2.98 1surA1 VAL 36 H 0.05 0.48 -0.10 -0.55 8.24 8.13 1surA1 VAL 36 HA 0.25 0.01 0.41 -0.75 4.13 4.05 1surA1 VAL 36 HB -0.07 0.11 0.13 -0.04 2.12 2.25 1surA1 VAL 36 HG13 -0.40 0.01 -0.09 -0.04 0.97 0.45 1surA1 VAL 36 HG23 -0.15 0.03 -0.00 -0.04 0.95 0.78 1surA1 ALA 37 H 0.05 0.51 -0.11 -0.55 8.40 8.31 1surA1 ALA 37 HA -0.02 0.07 0.37 -0.75 4.34 4.00 1surA1 ALA 37 HB3 0.04 0.01 0.11 -0.04 1.41 1.52 1surA1 TRP 38 H 0.27 0.55 -0.25 -0.55 7.97 7.98 1surA1 TRP 38 HA -0.01 0.02 0.38 -0.75 4.62 4.26 1surA1 TRP 38 HB2 -0.00 0.06 0.13 -0.04 3.23 3.37 1surA1 TRP 38 HB3 -0.00 0.08 0.13 -0.04 3.23 3.40 1surA1 TRP 38 HD1 -0.01 -0.01 -0.01 -0.04 7.22 7.15 1surA1 TRP 38 HE1 -0.02 -0.01 -0.03 -0.04 10.20 10.09 1surA1 TRP 38 HE3 -0.05 0.07 -0.28 -0.04 7.59 7.29 1surA1 TRP 38 HZ2 -0.05 -0.00 -0.03 -0.04 7.44 7.33 1surA1 TRP 38 HZ3 -0.17 -0.01 -0.12 -0.04 7.13 6.79 1surA1 TRP 38 HH2 -0.13 -0.02 -0.05 -0.04 7.19 6.96 1surA1 ALA 39 H 0.34 0.53 -0.13 -0.55 8.40 8.59 1surA1 ALA 39 HA 0.03 -0.04 0.41 -0.75 4.34 3.98 1surA1 ALA 39 HB3 0.26 0.02 0.07 -0.04 1.41 1.71 1surA1 LEU 40 H 0.02 0.54 -0.13 -0.55 8.37 8.26 1surA1 LEU 40 HA -0.50 0.05 0.35 -0.75 4.35 3.50 1surA1 LEU 40 HB2 -0.12 0.11 0.15 -0.04 1.64 1.74 1surA1 LEU 40 HB3 -0.21 -0.02 -0.02 -0.04 1.64 1.36 1surA1 LEU 40 HG -0.39 -0.00 0.03 -0.04 1.64 1.24 1surA1 LEU 40 HD13 -0.45 -0.00 -0.02 -0.04 0.93 0.43 1surA1 LEU 40 HD23 -0.18 0.00 -0.12 -0.04 0.89 0.55 1surA1 ASP 41 H -0.23 0.22 -0.58 -0.55 8.40 7.27 1surA1 ASP 41 HA -0.15 0.12 0.77 -0.75 4.63 4.61 1surA1 ASP 41 HB2 -0.22 0.19 0.16 -0.04 2.71 2.80 1surA1 ASP 41 HB3 -0.32 -0.07 -0.03 -0.04 2.70 2.24 1surA1 ASN 42 H -0.59 0.38 0.10 -0.55 8.53 7.88 1surA1 ASN 42 HA -0.38 0.19 1.09 -0.75 4.76 4.92 1surA1 ASN 42 HB2 -2.32 0.02 0.02 -0.04 2.88 0.56 1surA1 ASN 42 HB3 -0.79 -0.13 0.12 -0.04 2.79 1.95 1surA1 ASN 42 HD21 -0.74 -0.08 -0.07 -0.04 7.03 6.09 1surA1 ASN 42 HD22 -1.39 0.60 0.12 -0.04 7.74 7.03 1surA1 LEU 43 H -0.23 0.67 0.19 -0.55 8.37 8.46 1surA1 LEU 43 HA -0.24 0.07 0.87 -0.75 4.35 4.29 1surA1 LEU 43 HB2 -0.03 0.19 0.17 -0.04 1.64 1.94 1surA1 LEU 43 HB3 0.00 0.03 -0.04 -0.04 1.64 1.59 1surA1 LEU 43 HG -0.93 -0.05 0.01 -0.04 1.64 0.64 1surA1 LEU 43 HD13 -0.46 -0.01 -0.19 -0.04 0.93 0.23 1surA1 LEU 43 HD23 -0.02 -0.04 -0.04 -0.04 0.89 0.74 1surA1 PRO 44 HA 0.00 0.19 0.49 -0.51 4.44 4.61 1surA1 PRO 44 HB2 0.02 -0.19 0.20 -0.04 2.28 2.27 1surA1 PRO 44 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 1surA1 PRO 44 HG2 0.18 0.04 -0.12 -0.04 2.03 2.10 1surA1 PRO 44 HG3 0.28 -0.10 0.09 -0.04 2.03 2.26 1surA1 PRO 44 HD2 0.17 0.06 0.12 -0.04 3.68 4.00 1surA1 PRO 44 HD3 0.08 0.19 0.22 -0.04 3.65 4.11 1surA1 GLY 45 H -0.05 -0.00 0.14 -0.55 8.43 7.96 1surA1 GLY 45 HA2 -0.10 0.00 0.36 -0.51 4.01 3.77 1surA1 GLY 45 HA3 -0.12 0.00 0.37 -0.51 4.01 3.75 1surA1 GLU 46 H -0.13 0.46 0.32 -0.55 8.60 8.70 1surA1 GLU 46 HA -0.19 0.06 0.63 -0.75 4.29 4.03 1surA1 GLU 46 HB2 -0.06 0.05 -0.21 -0.04 2.09 1.83 1surA1 GLU 46 HB3 -0.02 0.04 0.03 -0.04 1.99 2.00 1surA1 GLU 46 HG2 -0.05 -0.02 0.16 -0.04 2.34 2.39 1surA1 GLU 46 HG3 -0.02 0.12 0.10 -0.04 2.34 2.50 1surA1 TYR 47 H 0.09 0.15 0.25 -0.55 8.29 8.23 1surA1 TYR 47 HA 0.13 0.26 0.97 -0.75 4.56 5.17 1surA1 TYR 47 HB2 0.16 -0.02 0.14 -0.04 3.06 3.30 1surA1 TYR 47 HB3 0.41 -0.04 0.05 -0.04 2.98 3.36 1surA1 TYR 47 HD2 0.10 -0.11 0.02 -0.04 7.15 7.12 1surA1 TYR 47 HE2 0.02 -0.05 -0.06 -0.04 6.85 6.71 1surA1 VAL 48 H 0.27 0.55 0.46 -0.55 8.24 8.98 1surA1 VAL 48 HA 0.17 0.30 0.89 -0.75 4.13 4.73 1surA1 VAL 48 HB 0.03 -0.02 0.04 -0.04 2.12 2.12 1surA1 VAL 48 HG13 0.01 0.01 -0.25 -0.04 0.97 0.69 1surA1 VAL 48 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 1surA1 LEU 49 H 0.16 0.73 0.32 -0.55 8.37 9.03 1surA1 LEU 49 HA 0.39 0.24 1.03 -0.75 4.35 5.25 1surA1 LEU 49 HB2 0.14 0.02 -0.11 -0.04 1.64 1.65 1surA1 LEU 49 HB3 0.10 0.11 0.02 -0.04 1.64 1.83 1surA1 LEU 49 HG 0.06 -0.07 -0.34 -0.04 1.64 1.26 1surA1 LEU 49 HD13 0.06 0.02 -0.13 -0.04 0.93 0.83 1surA1 LEU 49 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.66 1surA1 SER 50 H 0.39 0.58 0.35 -0.55 8.46 9.23 1surA1 SER 50 HA 0.15 0.26 1.15 -0.75 4.49 5.31 1surA1 SER 50 HB2 0.20 0.02 0.09 -0.04 3.95 4.23 1surA1 SER 50 HB3 0.19 0.02 -0.04 -0.04 3.93 4.06 1surA1 SER 51 H 0.15 0.66 0.28 -0.55 8.46 8.99 1surA1 SER 51 HA 0.01 0.00 0.60 -0.75 4.49 4.35 1surA1 SER 51 HB2 -0.20 0.18 -0.17 -0.04 3.95 3.72 1surA1 SER 51 HB3 -0.39 0.11 -0.09 -0.04 3.93 3.52 1surA1 SER 52 H 0.06 0.10 0.14 -0.55 8.46 8.21 1surA1 SER 52 HA 0.21 0.24 0.80 -0.75 4.49 4.99 1surA1 SER 52 HB2 0.13 0.06 0.15 -0.04 3.95 4.25 1surA1 SER 52 HB3 0.12 0.06 0.05 -0.04 3.93 4.12 1surA1 PHE 53 H -0.06 0.02 -0.17 -0.55 8.34 7.58 1surA1 PHE 53 HA 0.18 -0.00 0.24 -0.75 4.62 4.29 1surA1 PHE 53 HB2 0.13 0.10 -0.27 -0.04 3.15 3.07 1surA1 PHE 53 HB3 0.26 0.01 0.13 -0.04 3.06 3.42 1surA1 PHE 53 HD2 -0.09 0.01 -0.28 -0.04 7.28 6.88 1surA1 PHE 53 HE2 -0.05 0.07 -0.14 -0.04 7.38 7.22 1surA1 PHE 53 HZ -0.01 0.08 -0.15 -0.04 7.32 7.20 1surA1 GLY 54 H 0.16 -0.09 -0.27 -0.55 8.43 7.68 1surA1 GLY 54 HA2 0.13 0.21 0.53 -0.51 4.01 4.37 1surA1 GLY 54 HA3 0.09 0.00 0.31 -0.51 4.01 3.90 1surA1 ILE 55 H -0.01 0.16 0.12 -0.55 8.25 7.97 1surA1 ILE 55 HA 0.03 -0.01 0.30 -0.75 4.18 3.74 1surA1 ILE 55 HB -0.02 -0.00 0.14 -0.04 1.89 1.96 1surA1 ILE 55 HG12 -0.02 -0.18 0.01 -0.04 1.49 1.26 1surA1 ILE 55 HG13 0.19 0.30 -0.22 -0.04 1.21 1.44 1surA1 ILE 55 HG23 -0.25 0.03 -0.06 -0.04 0.93 0.60 1surA1 ILE 55 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.63 1surA1 GLN 56 H 0.05 0.08 -0.13 -0.55 8.47 7.93 1surA1 GLN 56 HA 0.14 0.27 0.87 -0.75 4.36 4.89 1surA1 GLN 56 HB2 0.03 0.03 0.04 -0.04 2.15 2.21 1surA1 GLN 56 HB3 0.07 0.03 0.12 -0.04 2.02 2.20 1surA1 GLN 56 HG2 0.07 0.08 -0.15 -0.04 2.40 2.36 1surA1 GLN 56 HG3 -0.04 -0.11 -0.06 -0.04 2.39 2.14 1surA1 GLN 56 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.85 1surA1 GLN 56 HE22 -0.24 0.03 -0.03 -0.04 7.69 7.41 1surA1 ALA 57 H 0.18 0.46 -0.37 -0.55 8.40 8.13 1surA1 ALA 57 HA -0.03 0.03 0.26 -0.75 4.34 3.84 1surA1 ALA 57 HB3 0.00 -0.01 -0.00 -0.04 1.41 1.36 1surA1 ALA 58 H 0.17 0.19 -0.31 -0.55 8.40 7.91 1surA1 ALA 58 HA -0.03 0.06 0.31 -0.75 4.34 3.93 1surA1 ALA 58 HB3 0.10 0.05 0.03 -0.04 1.41 1.54 1surA1 VAL 59 H -0.01 0.31 -0.36 -0.55 8.24 7.63 1surA1 VAL 59 HA -0.01 0.12 0.31 -0.75 4.13 3.79 1surA1 VAL 59 HB -0.14 0.03 0.12 -0.04 2.12 2.09 1surA1 VAL 59 HG13 -0.63 0.00 -0.18 -0.04 0.97 0.12 1surA1 VAL 59 HG23 0.11 -0.01 -0.01 -0.04 0.95 1.00 1surA1 SER 60 H -0.18 0.16 -0.02 -0.55 8.46 7.88 1surA1 SER 60 HA -0.30 0.05 0.37 -0.75 4.49 3.85 1surA1 SER 60 HB2 -0.21 -0.01 0.10 -0.04 3.95 3.78 1surA1 SER 60 HB3 -0.15 0.01 0.07 -0.04 3.93 3.82 1surA1 LEU 61 H -0.12 0.34 -0.30 -0.55 8.37 7.75 1surA1 LEU 61 HA -0.10 0.07 0.33 -0.75 4.35 3.89 1surA1 LEU 61 HB2 -0.10 0.04 0.02 -0.04 1.64 1.56 1surA1 LEU 61 HB3 -0.08 0.06 -0.13 -0.04 1.64 1.45 1surA1 LEU 61 HG -0.26 -0.05 -0.05 -0.04 1.64 1.24 1surA1 LEU 61 HD13 -0.62 -0.04 -0.21 -0.04 0.93 0.02 1surA1 LEU 61 HD23 -0.17 0.01 -0.17 -0.04 0.89 0.52 1surA1 HIS 62 H 0.06 0.53 -0.09 -0.55 8.41 8.37 1surA1 HIS 62 HA -0.04 0.09 0.42 -0.75 4.63 4.34 1surA1 HIS 62 HB2 0.01 -0.01 0.10 -0.04 3.26 3.32 1surA1 HIS 62 HB3 0.08 0.04 0.16 -0.04 3.20 3.45 1surA1 HIS 62 HD2 -0.01 0.03 -0.01 -0.04 6.97 6.93 1surA1 HIS 62 HE1 -0.66 -0.03 -0.07 -0.04 7.75 6.94 1surA1 LEU 63 H -0.01 0.56 -0.14 -0.55 8.37 8.23 1surA1 LEU 63 HA 0.02 0.04 0.29 -0.75 4.35 3.94 1surA1 LEU 63 HB2 -0.29 0.05 0.07 -0.04 1.64 1.43 1surA1 LEU 63 HB3 -0.25 -0.00 0.08 -0.04 1.64 1.42 1surA1 LEU 63 HG 0.00 0.00 -0.03 -0.04 1.64 1.58 1surA1 LEU 63 HD13 -0.29 -0.05 -0.09 -0.04 0.93 0.46 1surA1 LEU 63 HD23 -0.16 -0.01 -0.36 -0.04 0.89 0.32 1surA1 VAL 64 H -0.17 0.53 -0.12 -0.55 8.24 7.94 1surA1 VAL 64 HA -0.25 0.03 0.47 -0.75 4.13 3.62 1surA1 VAL 64 HB -0.18 0.09 0.06 -0.04 2.12 2.05 1surA1 VAL 64 HG13 -0.45 0.01 -0.12 -0.04 0.97 0.36 1surA1 VAL 64 HG23 -0.27 -0.02 -0.00 -0.04 0.95 0.62 1surA1 ASN 65 H -0.13 0.47 -0.15 -0.55 8.53 8.17 1surA1 ASN 65 HA -0.10 0.16 0.34 -0.75 4.76 4.41 1surA1 ASN 65 HB2 -0.07 -0.01 0.10 -0.04 2.88 2.85 1surA1 ASN 65 HB3 -0.11 0.05 0.05 -0.04 2.79 2.73 1surA1 ASN 65 HD21 -0.04 0.11 0.02 -0.04 7.03 7.08 1surA1 ASN 65 HD22 -0.07 -0.01 -0.07 -0.04 7.74 7.54 1surA1 GLN 66 H -0.21 0.41 -0.37 -0.55 8.47 7.75 1surA1 GLN 66 HA -0.15 0.04 0.41 -0.75 4.36 3.90 1surA1 GLN 66 HB2 -0.35 0.29 0.14 -0.04 2.15 2.19 1surA1 GLN 66 HB3 -0.14 -0.04 -0.03 -0.04 2.02 1.77 1surA1 GLN 66 HG2 -0.12 -0.01 0.05 -0.04 2.40 2.27 1surA1 GLN 66 HG3 -0.33 0.00 0.02 -0.04 2.39 2.05 1surA1 GLN 66 HE21 0.04 -0.07 -0.03 -0.04 6.97 6.86 1surA1 GLN 66 HE22 -0.03 0.03 -0.06 -0.04 7.69 7.59 1surA1 ILE 67 H -0.14 0.23 -0.29 -0.55 8.25 7.49 1surA1 ILE 67 HA -0.08 0.04 0.54 -0.75 4.18 3.93 1surA1 ILE 67 HB -0.17 0.06 0.09 -0.04 1.89 1.84 1surA1 ILE 67 HG12 -0.05 -0.06 -0.00 -0.04 1.49 1.34 1surA1 ILE 67 HG13 -0.09 0.16 0.08 -0.04 1.21 1.32 1surA1 ILE 67 HG23 -0.09 -0.02 -0.06 -0.04 0.93 0.71 1surA1 ILE 67 HD13 -0.07 -0.05 0.04 -0.04 0.88 0.75 1surA1 ARG 68 H -0.14 0.50 -0.17 -0.55 8.46 8.10 1surA1 ARG 68 HA -0.08 0.17 0.84 -0.75 4.34 4.51 1surA1 ARG 68 HB2 -0.18 -0.07 -0.08 -0.04 1.90 1.53 1surA1 ARG 68 HB3 -0.14 -0.02 0.13 -0.04 1.80 1.72 1surA1 ARG 68 HG2 -0.02 -0.07 -0.01 -0.04 1.67 1.52 1surA1 ARG 68 HG3 -0.02 0.08 -0.11 -0.04 1.67 1.57 1surA1 ARG 68 HD2 -0.08 0.08 0.06 -0.04 3.22 3.24 1surA1 ARG 68 HD3 -0.18 -0.04 -0.00 -0.04 3.22 2.95 1surA1 PRO 69 HA -0.05 0.11 0.52 -0.51 4.44 4.51 1surA1 PRO 69 HB2 -0.02 -0.05 0.04 -0.04 2.28 2.20 1surA1 PRO 69 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 1surA1 PRO 69 HG2 -0.03 -0.06 0.04 -0.04 2.03 1.94 1surA1 PRO 69 HG3 -0.05 0.15 0.02 -0.04 2.03 2.11 1surA1 PRO 69 HD2 -0.04 0.02 0.10 -0.04 3.68 3.72 1surA1 PRO 69 HD3 -0.06 0.26 -0.54 -0.04 3.65 3.27 1surA1 ASP 70 H -0.02 0.17 0.24 -0.55 8.40 8.24 1surA1 ASP 70 HA 0.01 -0.02 0.38 -0.75 4.63 4.24 1surA1 ASP 70 HB2 0.01 0.20 0.05 -0.04 2.71 2.93 1surA1 ASP 70 HB3 0.01 -0.07 0.18 -0.04 2.70 2.79 1surA1 ILE 71 H -0.00 0.24 -0.20 -0.55 8.25 7.74 1surA1 ILE 71 HA 0.06 0.13 0.49 -0.75 4.18 4.11 1surA1 ILE 71 HB 0.00 0.16 0.03 -0.04 1.89 2.05 1surA1 ILE 71 HG12 0.13 0.04 -0.21 -0.04 1.49 1.40 1surA1 ILE 71 HG13 0.15 0.14 -0.05 -0.04 1.21 1.42 1surA1 ILE 71 HG23 -0.01 -0.06 -0.10 -0.04 0.93 0.72 1surA1 ILE 71 HD13 0.13 -0.05 -0.27 -0.04 0.88 0.65 1surA1 PRO 72 HA 0.06 0.21 0.55 -0.51 4.44 4.75 1surA1 PRO 72 HB2 0.06 -0.11 0.15 -0.04 2.28 2.34 1surA1 PRO 72 HB3 0.06 -0.01 0.08 -0.04 2.02 2.11 1surA1 PRO 72 HG2 0.06 0.05 0.14 -0.04 2.03 2.24 1surA1 PRO 72 HG3 0.05 0.04 0.15 -0.04 2.03 2.23 1surA1 PRO 72 HD2 0.11 0.34 0.38 -0.04 3.68 4.47 1surA1 PRO 72 HD3 0.07 0.18 0.35 -0.04 3.65 4.21 1surA1 VAL 73 H 0.08 0.65 0.22 -0.55 8.24 8.64 1surA1 VAL 73 HA 0.10 0.36 1.02 -0.75 4.13 4.85 1surA1 VAL 73 HB 0.13 -0.11 -0.09 -0.04 2.12 2.00 1surA1 VAL 73 HG13 0.18 -0.04 -0.30 -0.04 0.97 0.77 1surA1 VAL 73 HG23 0.06 0.06 -0.16 -0.04 0.95 0.86 1surA1 ILE 74 H 0.09 0.69 0.31 -0.55 8.25 8.79 1surA1 ILE 74 HA 0.13 0.29 0.75 -0.75 4.18 4.60 1surA1 ILE 74 HB -0.03 -0.10 0.11 -0.04 1.89 1.84 1surA1 ILE 74 HG12 -0.06 0.04 -0.10 -0.04 1.49 1.33 1surA1 ILE 74 HG13 -0.00 0.05 -0.14 -0.04 1.21 1.07 1surA1 ILE 74 HG23 -0.08 -0.02 -0.20 -0.04 0.93 0.58 1surA1 ILE 74 HD13 -0.28 -0.01 -0.17 -0.04 0.88 0.39 1surA1 LEU 75 H 0.17 0.71 0.37 -0.55 8.37 9.07 1surA1 LEU 75 HA 0.21 0.21 0.99 -0.75 4.35 5.00 1surA1 LEU 75 HB2 0.21 0.02 -0.06 -0.04 1.64 1.77 1surA1 LEU 75 HB3 0.09 -0.00 0.05 -0.04 1.64 1.74 1surA1 LEU 75 HG 0.09 -0.06 -0.51 -0.04 1.64 1.11 1surA1 LEU 75 HD13 0.20 -0.03 -0.04 -0.04 0.93 1.02 1surA1 LEU 75 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.61 1surA1 THR 76 H 0.14 0.19 0.09 -0.55 8.28 8.15 1surA1 THR 76 HA 0.12 0.28 0.89 -0.75 4.39 4.93 1surA1 THR 76 HB 0.09 -0.07 0.16 -0.04 4.32 4.46 1surA1 THR 76 HG23 0.07 -0.02 0.02 -0.04 1.22 1.26 1surA1 ASP 77 H 0.09 0.59 0.20 -0.55 8.40 8.74 1surA1 ASP 77 HA 0.10 -0.02 0.71 -0.75 4.63 4.67 1surA1 ASP 77 HB2 0.11 0.04 0.05 -0.04 2.71 2.87 1surA1 ASP 77 HB3 0.08 0.12 0.15 -0.04 2.70 3.00 1surA1 THR 78 H 0.11 0.14 0.23 -0.55 8.28 8.21 1surA1 THR 78 HA 0.08 0.26 0.59 -0.75 4.39 4.56 1surA1 THR 78 HB 0.23 0.02 0.09 -0.04 4.32 4.61 1surA1 THR 78 HG23 0.13 0.08 -0.01 -0.04 1.22 1.38 1surA1 GLY 79 H 0.14 0.03 -0.20 -0.55 8.43 7.86 1surA1 GLY 79 HA2 -0.00 0.05 0.29 -0.51 4.01 3.84 1surA1 GLY 79 HA3 -0.14 0.13 0.60 -0.51 4.01 4.09 1surA1 TYR 80 H 0.17 -0.07 -0.29 -0.55 8.29 7.56 1surA1 TYR 80 HA -0.03 0.30 0.88 -0.75 4.56 4.96 1surA1 TYR 80 HB2 -0.08 -0.07 -0.04 -0.04 3.06 2.83 1surA1 TYR 80 HB3 -0.47 0.09 0.19 -0.04 2.98 2.75 1surA1 TYR 80 HD2 0.06 0.09 -0.05 -0.04 7.15 7.20 1surA1 TYR 80 HE2 0.25 0.01 0.00 -0.04 6.85 7.07 1surA1 LEU 81 H 0.10 -0.05 0.00 -0.55 8.37 7.89 1surA1 LEU 81 HA -0.10 0.24 0.56 -0.75 4.35 4.29 1surA1 LEU 81 HB2 -0.97 -0.05 0.07 -0.04 1.64 0.65 1surA1 LEU 81 HB3 -0.49 0.05 0.06 -0.04 1.64 1.21 1surA1 LEU 81 HG -0.08 0.11 0.03 -0.04 1.64 1.67 1surA1 LEU 81 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 1surA1 LEU 81 HD23 -0.19 0.01 -0.00 -0.04 0.89 0.67 1surA1 PHE 82 H 0.15 0.22 0.22 -0.55 8.34 8.38 1surA1 PHE 82 HA -0.02 0.20 0.51 -0.75 4.62 4.55 1surA1 PHE 82 HB2 -0.05 -0.09 0.15 -0.04 3.15 3.13 1surA1 PHE 82 HB3 -0.06 -0.10 0.08 -0.04 3.06 2.94 1surA1 PHE 82 HD2 -0.12 0.06 0.05 -0.04 7.28 7.24 1surA1 PHE 82 HE2 -0.06 -0.13 -0.04 -0.04 7.38 7.11 1surA1 PHE 82 HZ 0.06 0.06 0.00 -0.04 7.32 7.39 1surA1 PRO 83 HA 0.36 0.11 0.43 -0.51 4.44 4.83 1surA1 PRO 83 HB2 0.11 0.05 -0.01 -0.04 2.28 2.39 1surA1 PRO 83 HB3 0.12 0.09 0.11 -0.04 2.02 2.30 1surA1 PRO 83 HG2 0.13 -0.00 0.09 -0.04 2.03 2.21 1surA1 PRO 83 HG3 0.10 0.11 0.08 -0.04 2.03 2.28 1surA1 PRO 83 HD2 0.18 0.07 0.25 -0.04 3.68 4.14 1surA1 PRO 83 HD3 0.10 0.24 0.17 -0.04 3.65 4.12 1surA1 GLU 84 H 0.16 0.12 -0.31 -0.55 8.60 8.02 1surA1 GLU 84 HA 0.05 0.13 0.37 -0.75 4.29 4.09 1surA1 GLU 84 HB2 0.09 -0.04 0.00 -0.04 2.09 2.11 1surA1 GLU 84 HB3 -0.04 -0.01 -0.02 -0.04 1.99 1.87 1surA1 GLU 84 HG2 0.01 0.03 -0.07 -0.04 2.34 2.27 1surA1 GLU 84 HG3 0.03 0.07 -0.03 -0.04 2.34 2.37 1surA1 THR 85 H 0.14 0.20 -0.32 -0.55 8.28 7.75 1surA1 THR 85 HA 0.10 0.11 0.47 -0.75 4.39 4.32 1surA1 THR 85 HB -0.09 0.09 0.09 -0.04 4.32 4.36 1surA1 THR 85 HG23 0.12 0.07 -0.05 -0.04 1.22 1.32 1surA1 TYR 86 H -0.02 0.35 -0.20 -0.55 8.29 7.87 1surA1 TYR 86 HA -0.02 0.04 0.39 -0.75 4.56 4.21 1surA1 TYR 86 HB2 0.02 0.14 0.14 -0.04 3.06 3.32 1surA1 TYR 86 HB3 -0.01 0.02 -0.02 -0.04 2.98 2.93 1surA1 TYR 86 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.04 1surA1 TYR 86 HE2 -0.02 0.10 -0.10 -0.04 6.85 6.79 1surA1 ARG 87 H 0.14 0.44 -0.14 -0.55 8.46 8.34 1surA1 ARG 87 HA 0.06 0.05 0.47 -0.75 4.34 4.17 1surA1 ARG 87 HB2 0.07 0.05 0.11 -0.04 1.90 2.08 1surA1 ARG 87 HB3 0.06 0.00 0.05 -0.04 1.80 1.87 1surA1 ARG 87 HG2 0.06 -0.01 0.02 -0.04 1.67 1.70 1surA1 ARG 87 HG3 0.09 0.12 0.07 -0.04 1.67 1.92 1surA1 ARG 87 HD2 0.04 0.01 -0.00 -0.04 3.22 3.23 1surA1 ARG 87 HD3 0.05 0.00 -0.02 -0.04 3.22 3.21 1surA1 PHE 88 H 0.13 0.38 -0.33 -0.55 8.34 7.96 1surA1 PHE 88 HA -0.03 0.02 0.46 -0.75 4.62 4.31 1surA1 PHE 88 HB2 -0.34 0.09 0.20 -0.04 3.15 3.06 1surA1 PHE 88 HB3 -0.10 0.13 0.23 -0.04 3.06 3.28 1surA1 PHE 88 HD2 0.09 0.12 0.04 -0.04 7.28 7.49 1surA1 PHE 88 HE2 0.11 0.01 -0.14 -0.04 7.38 7.33 1surA1 PHE 88 HZ 0.09 0.02 -0.12 -0.04 7.32 7.27 1surA1 ILE 89 H -0.02 0.62 -0.10 -0.55 8.25 8.21 1surA1 ILE 89 HA -0.51 -0.02 0.36 -0.75 4.18 3.26 1surA1 ILE 89 HB -0.19 0.14 0.14 -0.04 1.89 1.95 1surA1 ILE 89 HG12 -1.54 -0.07 -0.06 -0.04 1.49 -0.22 1surA1 ILE 89 HG13 -0.22 0.20 0.06 -0.04 1.21 1.20 1surA1 ILE 89 HG23 -0.60 -0.01 -0.17 -0.04 0.93 0.11 1surA1 ILE 89 HD13 -0.20 -0.04 -0.13 -0.04 0.88 0.47 1surA1 ASP 90 H -0.04 0.49 -0.15 -0.55 8.40 8.15 1surA1 ASP 90 HA -0.05 0.03 0.43 -0.75 4.63 4.29 1surA1 ASP 90 HB2 0.01 0.08 0.20 -0.04 2.71 2.96 1surA1 ASP 90 HB3 -0.00 -0.01 -0.00 -0.04 2.70 2.64 1surA1 GLU 91 H -0.01 0.63 -0.11 -0.55 8.60 8.57 1surA1 GLU 91 HA 0.00 0.03 0.40 -0.75 4.29 3.97 1surA1 GLU 91 HB2 0.05 0.16 0.18 -0.04 2.09 2.43 1surA1 GLU 91 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 1surA1 GLU 91 HG2 0.03 -0.02 0.06 -0.04 2.34 2.37 1surA1 GLU 91 HG3 0.05 -0.02 0.02 -0.04 2.34 2.35 1surA1 LEU 92 H -0.17 0.73 -0.00 -0.55 8.37 8.38 1surA1 LEU 92 HA -0.06 0.03 0.46 -0.75 4.35 4.02 1surA1 LEU 92 HB2 -0.09 0.11 0.11 -0.04 1.64 1.73 1surA1 LEU 92 HB3 -0.01 -0.04 -0.09 -0.04 1.64 1.47 1surA1 LEU 92 HG -0.83 0.05 0.04 -0.04 1.64 0.86 1surA1 LEU 92 HD13 -0.44 -0.03 -0.12 -0.04 0.93 0.30 1surA1 LEU 92 HD23 -0.08 -0.00 0.01 -0.04 0.89 0.78 1surA1 THR 93 H -0.03 0.60 -0.23 -0.55 8.28 8.07 1surA1 THR 93 HA 0.05 -0.07 0.39 -0.75 4.39 4.01 1surA1 THR 93 HB -0.03 0.12 0.17 -0.04 4.32 4.54 1surA1 THR 93 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 1surA1 ASP 94 H -0.01 0.44 -0.19 -0.55 8.40 8.10 1surA1 ASP 94 HA 0.00 0.06 0.54 -0.75 4.63 4.49 1surA1 ASP 94 HB2 -0.00 -0.03 0.12 -0.04 2.71 2.76 1surA1 ASP 94 HB3 0.00 0.10 0.19 -0.04 2.70 2.95 1surA1 LYS 95 H 0.00 0.55 0.01 -0.55 8.42 8.42 1surA1 LYS 95 HA 0.01 0.05 0.42 -0.75 4.32 4.05 1surA1 LYS 95 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 1surA1 LYS 95 HB3 0.01 -0.05 0.16 -0.04 1.79 1.86 1surA1 LYS 95 HG2 0.04 0.04 -0.24 -0.04 1.46 1.26 1surA1 LYS 95 HG3 0.02 -0.02 0.04 -0.04 1.46 1.47 1surA1 LYS 95 HD2 0.03 -0.05 0.00 -0.04 1.69 1.63 1surA1 LYS 95 HD3 0.03 -0.08 -0.02 -0.04 1.68 1.56 1surA1 LYS 95 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 1surA1 LYS 95 HE3 0.03 -0.02 0.02 -0.04 2.99 2.97 1surA1 LEU 96 H 0.01 0.58 -0.02 -0.55 8.37 8.40 1surA1 LEU 96 HA 0.02 0.15 0.64 -0.75 4.35 4.41 1surA1 LEU 96 HB2 0.02 -0.00 -0.07 -0.04 1.64 1.54 1surA1 LEU 96 HB3 0.01 0.00 0.02 -0.04 1.64 1.62 1surA1 LEU 96 HG 0.02 -0.02 0.02 -0.04 1.64 1.63 1surA1 LEU 96 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.76 1surA1 LEU 96 HD23 0.12 0.02 -0.10 -0.04 0.89 0.90 1surA1 LYS 97 H 0.01 0.16 -0.66 -0.55 8.42 7.38 1surA1 LYS 97 HA 0.01 0.09 0.34 -0.75 4.32 4.00 1surA1 LYS 97 HB2 0.00 0.02 -0.14 -0.04 1.87 1.72 1surA1 LYS 97 HB3 -0.00 0.15 -0.02 -0.04 1.79 1.87 1surA1 LYS 97 HG2 0.00 -0.03 0.10 -0.04 1.46 1.48 1surA1 LYS 97 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 1surA1 LYS 97 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1surA1 LYS 97 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 1surA1 LYS 97 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 1surA1 LYS 97 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1surA1 LEU 98 H 0.02 0.31 0.07 -0.55 8.37 8.23 1surA1 LEU 98 HA 0.02 0.13 0.44 -0.75 4.35 4.19 1surA1 LEU 98 HB2 0.07 -0.09 0.07 -0.04 1.64 1.65 1surA1 LEU 98 HB3 0.08 -0.01 -0.13 -0.04 1.64 1.54 1surA1 LEU 98 HG 0.04 0.06 -0.16 -0.04 1.64 1.53 1surA1 LEU 98 HD13 0.16 -0.04 -0.22 -0.04 0.93 0.79 1surA1 LEU 98 HD23 0.01 0.03 -0.18 -0.04 0.89 0.71 1surA1 ASN 99 H 0.03 0.25 0.06 -0.55 8.53 8.32 1surA1 ASN 99 HA 0.02 0.10 0.55 -0.75 4.76 4.69 1surA1 ASN 99 HB2 0.02 -0.01 0.04 -0.04 2.88 2.89 1surA1 ASN 99 HB3 0.04 0.17 -0.18 -0.04 2.79 2.77 1surA1 ASN 99 HD21 0.03 -0.09 0.02 -0.04 7.03 6.95 1surA1 ASN 99 HD22 0.03 0.62 0.02 -0.04 7.74 8.37 1surA1 LEU 100 H 0.04 0.45 -0.15 -0.55 8.37 8.16 1surA1 LEU 100 HA 0.09 0.10 0.43 -0.75 4.35 4.22 1surA1 LEU 100 HB2 0.05 0.01 0.01 -0.04 1.64 1.66 1surA1 LEU 100 HB3 0.01 -0.01 0.06 -0.04 1.64 1.67 1surA1 LEU 100 HG 0.03 -0.03 -0.28 -0.04 1.64 1.32 1surA1 LEU 100 HD13 0.11 0.02 -0.10 -0.04 0.93 0.92 1surA1 LEU 100 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.67 1surA1 LYS 101 H 0.10 0.87 0.30 -0.55 8.42 9.14 1surA1 LYS 101 HA 0.03 0.13 0.85 -0.75 4.32 4.58 1surA1 LYS 101 HB2 0.19 -0.07 0.04 -0.04 1.87 1.98 1surA1 LYS 101 HB3 0.26 0.00 -0.01 -0.04 1.79 2.00 1surA1 LYS 101 HG2 0.08 0.10 -0.21 -0.04 1.46 1.39 1surA1 LYS 101 HG3 0.11 -0.01 -0.08 -0.04 1.46 1.43 1surA1 LYS 101 HD2 0.07 -0.04 -0.03 -0.04 1.69 1.65 1surA1 LYS 101 HD3 0.04 0.12 -0.08 -0.04 1.68 1.71 1surA1 LYS 101 HE2 0.04 0.06 -0.13 -0.04 2.99 2.93 1surA1 LYS 101 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 1surA1 VAL 102 H -0.03 0.18 0.06 -0.55 8.24 7.90 1surA1 VAL 102 HA 0.08 0.16 0.88 -0.75 4.13 4.49 1surA1 VAL 102 HB -0.05 0.01 0.09 -0.04 2.12 2.13 1surA1 VAL 102 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1surA1 VAL 102 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.83 1surA1 TYR 103 H 0.17 0.67 0.47 -0.55 8.29 9.05 1surA1 TYR 103 HA -0.01 0.16 0.88 -0.75 4.56 4.84 1surA1 TYR 103 HB2 -0.01 -0.00 0.02 -0.04 3.06 3.03 1surA1 TYR 103 HB3 -0.02 -0.02 -0.04 -0.04 2.98 2.86 1surA1 TYR 103 HD2 -0.02 0.05 -0.17 -0.04 7.15 6.97 1surA1 TYR 103 HE2 -0.03 0.01 -0.14 -0.04 6.85 6.64 1surA1 ARG 104 H 0.03 0.28 0.17 -0.55 8.46 8.38 1surA1 ARG 104 HA 0.06 0.21 0.66 -0.75 4.34 4.52 1surA1 ARG 104 HB2 0.02 -0.07 0.12 -0.04 1.90 1.92 1surA1 ARG 104 HB3 0.03 0.01 0.06 -0.04 1.80 1.86 1surA1 ARG 104 HG2 -0.03 -0.06 -0.19 -0.04 1.67 1.35 1surA1 ARG 104 HG3 -0.02 0.15 -0.10 -0.04 1.67 1.67 1surA1 ARG 104 HD2 -0.01 -0.05 -0.09 -0.04 3.22 3.03 1surA1 ARG 104 HD3 -0.01 -0.06 -0.09 -0.04 3.22 3.01 1surA1 ALA 105 H 0.02 0.10 0.12 -0.55 8.40 8.10 1surA1 ALA 105 HA 0.00 0.19 0.46 -0.75 4.34 4.23 1surA1 ALA 105 HB3 0.00 -0.01 0.05 -0.04 1.41 1.42 1surA1 THR 106 H -0.03 0.12 0.18 -0.55 8.28 7.99 1surA1 THR 106 HA -0.05 0.13 0.40 -0.75 4.39 4.11 1surA1 THR 106 HB -0.10 -0.05 0.08 -0.04 4.32 4.20 1surA1 THR 106 HG23 -0.13 0.00 -0.01 -0.04 1.22 1.04 1surA1 GLU 107 H -0.08 0.12 -0.20 -0.55 8.60 7.90 1surA1 GLU 107 HA -0.11 0.20 0.71 -0.75 4.29 4.34 1surA1 GLU 107 HB2 -0.35 -0.10 0.07 -0.04 2.09 1.67 1surA1 GLU 107 HB3 -0.65 0.09 -0.12 -0.04 1.99 1.26 1surA1 GLU 107 HG2 -0.04 0.08 -0.29 -0.04 2.34 2.05 1surA1 GLU 107 HG3 -0.50 -0.01 -0.18 -0.04 2.34 1.61 1surA1 SER 108 H 0.17 0.13 0.11 -0.55 8.46 8.32 1surA1 SER 108 HA 0.06 0.16 0.29 -0.75 4.49 4.24 1surA1 SER 108 HB2 0.08 -0.03 0.16 -0.04 3.95 4.12 1surA1 SER 108 HB3 0.13 0.15 0.14 -0.04 3.93 4.31 1surA1 ALA 109 H 0.02 0.20 0.20 -0.55 8.40 8.28 1surA1 ALA 109 HA 0.20 0.13 0.48 -0.75 4.34 4.40 1surA1 ALA 109 HB3 -0.15 0.04 0.13 -0.04 1.41 1.38 1surA1 ALA 110 H 0.09 0.09 -0.09 -0.55 8.40 7.95 1surA1 ALA 110 HA 0.14 0.11 0.42 -0.75 4.34 4.25 1surA1 ALA 110 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 1surA1 TRP 111 H 0.29 0.02 -0.36 -0.55 7.97 7.38 1surA1 TRP 111 HA -0.01 0.09 0.39 -0.75 4.62 4.34 1surA1 TRP 111 HB2 0.00 -0.10 0.07 -0.04 3.23 3.16 1surA1 TRP 111 HB3 0.01 0.12 -0.04 -0.04 3.23 3.28 1surA1 TRP 111 HD1 -0.07 -0.04 -0.03 -0.04 7.22 7.03 1surA1 TRP 111 HE1 -0.05 0.03 -0.04 -0.04 10.20 10.11 1surA1 TRP 111 HE3 -0.01 -0.11 0.04 -0.04 7.59 7.48 1surA1 TRP 111 HZ2 -0.02 0.02 -0.02 -0.04 7.44 7.39 1surA1 TRP 111 HZ3 -0.01 0.02 0.02 -0.04 7.13 7.12 1surA1 TRP 111 HH2 -0.01 0.03 -0.00 -0.04 7.19 7.17 1surA1 GLN 112 H 0.25 0.55 -0.16 -0.55 8.47 8.57 1surA1 GLN 112 HA 0.09 0.02 0.35 -0.75 4.36 4.07 1surA1 GLN 112 HB2 0.29 0.09 0.17 -0.04 2.15 2.67 1surA1 GLN 112 HB3 0.32 -0.04 -0.02 -0.04 2.02 2.24 1surA1 GLN 112 HG2 0.18 -0.05 0.00 -0.04 2.40 2.49 1surA1 GLN 112 HG3 0.13 0.18 -0.05 -0.04 2.39 2.61 1surA1 GLN 112 HE21 0.06 -0.04 -0.03 -0.04 6.97 6.92 1surA1 GLN 112 HE22 0.06 0.32 -0.03 -0.04 7.69 8.00 1surA1 GLU 113 H 0.24 0.58 -0.16 -0.55 8.60 8.70 1surA1 GLU 113 HA 0.14 0.21 0.49 -0.75 4.29 4.38 1surA1 GLU 113 HB2 0.18 0.08 0.10 -0.04 2.09 2.41 1surA1 GLU 113 HB3 0.13 -0.08 -0.04 -0.04 1.99 1.96 1surA1 GLU 113 HG2 0.30 -0.01 -0.06 -0.04 2.34 2.54 1surA1 GLU 113 HG3 0.45 0.16 0.06 -0.04 2.34 2.97 1surA1 ALA 114 H 0.10 0.42 -0.30 -0.55 8.40 8.08 1surA1 ALA 114 HA 0.01 0.01 0.45 -0.75 4.34 4.05 1surA1 ALA 114 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1surA1 ARG 115 H -0.04 0.35 -0.23 -0.55 8.46 7.99 1surA1 ARG 115 HA -0.12 0.09 0.60 -0.75 4.34 4.16 1surA1 ARG 115 HB2 -0.83 0.08 0.14 -0.04 1.90 1.25 1surA1 ARG 115 HB3 -0.99 -0.05 -0.03 -0.04 1.80 0.69 1surA1 ARG 115 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.58 1surA1 ARG 115 HG3 0.20 0.11 -0.00 -0.04 1.67 1.94 1surA1 ARG 115 HD2 -0.24 -0.04 -0.10 -0.04 3.22 2.79 1surA1 ARG 115 HD3 -0.37 -0.01 -0.04 -0.04 3.22 2.76 1surA1 TYR 116 H -0.06 0.44 0.06 -0.55 8.29 8.18 1surA1 TYR 116 HA 0.01 0.20 0.96 -0.75 4.56 4.98 1surA1 TYR 116 HB2 0.04 0.04 -0.02 -0.04 3.06 3.08 1surA1 TYR 116 HB3 0.01 -0.09 0.09 -0.04 2.98 2.95 1surA1 TYR 116 HD2 0.05 0.05 -0.06 -0.04 7.15 7.14 1surA1 TYR 116 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 1surA1 GLY 117 H 0.04 0.44 0.03 -0.55 8.43 8.39 1surA1 GLY 117 HA2 -0.03 0.11 0.36 -0.51 4.01 3.94 1surA1 GLY 117 HA3 -0.06 0.07 0.54 -0.51 4.01 4.05 1surA1 LYS 118 H -0.28 0.17 0.08 -0.55 8.42 7.83 1surA1 LYS 118 HA -0.97 0.10 0.67 -0.75 4.32 3.36 1surA1 LYS 118 HB2 -0.72 0.04 0.19 -0.04 1.87 1.34 1surA1 LYS 118 HB3 -2.21 -0.05 0.05 -0.04 1.79 -0.46 1surA1 LYS 118 HG2 -0.20 0.03 -0.02 -0.04 1.46 1.22 1surA1 LYS 118 HG3 -0.21 0.01 0.01 -0.04 1.46 1.22 1surA1 LYS 118 HD2 -0.15 0.03 0.03 -0.04 1.69 1.55 1surA1 LYS 118 HD3 0.06 -0.03 0.01 -0.04 1.68 1.67 1surA1 LYS 118 HE2 0.03 0.03 -0.00 -0.04 2.99 3.00 1surA1 LYS 118 HE3 0.08 0.02 0.00 -0.04 2.99 3.05 1surA1 LEU 119 H -0.26 0.34 0.01 -0.55 8.37 7.92 1surA1 LEU 119 HA -0.16 0.13 0.24 -0.75 4.35 3.81 1surA1 LEU 119 HB2 0.30 -0.05 0.05 -0.04 1.64 1.90 1surA1 LEU 119 HB3 0.11 0.12 -0.05 -0.04 1.64 1.77 1surA1 LEU 119 HG 0.10 0.15 -0.10 -0.04 1.64 1.75 1surA1 LEU 119 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 1surA1 LEU 119 HD23 -0.05 0.01 0.03 -0.04 0.89 0.83 1surA1 TRP 120 H -0.43 0.11 -0.32 -0.55 7.97 6.79 1surA1 TRP 120 HA -0.20 0.07 0.35 -0.75 4.62 4.07 1surA1 TRP 120 HB2 -0.34 0.03 0.08 -0.04 3.23 2.96 1surA1 TRP 120 HB3 -0.70 -0.01 0.01 -0.04 3.23 2.49 1surA1 TRP 120 HD1 -0.28 0.03 -0.22 -0.04 7.22 6.70 1surA1 TRP 120 HE1 -0.31 0.01 -0.07 -0.04 10.20 9.79 1surA1 TRP 120 HE3 -0.50 -0.02 -0.03 -0.04 7.59 7.00 1surA1 TRP 120 HZ2 -0.15 0.02 -0.02 -0.04 7.44 7.25 1surA1 TRP 120 HZ3 -0.03 0.06 0.00 -0.04 7.13 7.12 1surA1 TRP 120 HH2 0.03 0.05 -0.02 -0.04 7.19 7.21 1surA1 GLU 121 H -0.67 0.53 -0.58 -0.55 8.60 7.34 1surA1 GLU 121 HA -0.14 0.16 0.87 -0.75 4.29 4.44 1surA1 GLU 121 HB2 -0.46 0.18 0.10 -0.04 2.09 1.86 1surA1 GLU 121 HB3 -0.20 -0.01 0.20 -0.04 1.99 1.94 1surA1 GLU 121 HG2 -0.10 0.03 -0.03 -0.04 2.34 2.20 1surA1 GLU 121 HG3 -0.89 -0.12 -0.18 -0.04 2.34 1.11 1surA1 GLN 122 H -0.15 0.39 -0.23 -0.55 8.47 7.94 1surA1 GLN 122 HA -0.08 0.26 0.99 -0.75 4.36 4.77 1surA1 GLN 122 HB2 -0.09 0.05 0.19 -0.04 2.15 2.26 1surA1 GLN 122 HB3 -0.06 -0.05 0.21 -0.04 2.02 2.08 1surA1 GLN 122 HG2 -0.10 0.03 -0.07 -0.04 2.40 2.22 1surA1 GLN 122 HG3 -0.19 -0.00 -0.38 -0.04 2.39 1.77 1surA1 GLN 122 HE21 -0.07 0.57 -0.05 -0.04 6.97 7.37 1surA1 GLN 122 HE22 -0.19 -0.10 -0.28 -0.04 7.69 7.08 1surA1 GLY 123 H -0.04 0.19 -0.24 -0.55 8.43 7.79 1surA1 GLY 123 HA2 -0.01 0.11 0.30 -0.51 4.01 3.90 1surA1 GLY 123 HA3 -0.02 0.07 0.46 -0.51 4.01 4.02 1surA1 VAL 124 H -0.00 0.19 0.20 -0.55 8.24 8.08 1surA1 VAL 124 HA 0.01 0.10 0.44 -0.75 4.13 3.94 1surA1 VAL 124 HB 0.00 0.02 0.14 -0.04 2.12 2.24 1surA1 VAL 124 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1surA1 VAL 124 HG23 0.01 0.02 0.06 -0.04 0.95 0.99 1surA1 GLU 125 H -0.00 0.15 -0.01 -0.55 8.60 8.19 1surA1 GLU 125 HA 0.00 0.10 0.51 -0.75 4.29 4.15 1surA1 GLU 125 HB2 -0.01 0.07 0.10 -0.04 2.09 2.21 1surA1 GLU 125 HB3 -0.02 0.05 0.02 -0.04 1.99 2.00 1surA1 GLU 125 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.29 1surA1 GLU 125 HG3 -0.01 0.06 0.03 -0.04 2.34 2.39 1surA1 GLY 126 H -0.01 0.32 -0.30 -0.55 8.43 7.90 1surA1 GLY 126 HA2 -0.02 0.06 0.50 -0.51 4.01 4.04 1surA1 GLY 126 HA3 -0.03 0.21 0.31 -0.51 4.01 3.98 1surA1 ILE 127 H 0.02 0.46 -0.19 -0.55 8.25 7.99 1surA1 ILE 127 HA 0.10 -0.04 0.25 -0.75 4.18 3.74 1surA1 ILE 127 HB 0.04 0.08 0.10 -0.04 1.89 2.08 1surA1 ILE 127 HG12 0.04 -0.09 0.04 -0.04 1.49 1.44 1surA1 ILE 127 HG13 0.02 0.09 0.04 -0.04 1.21 1.33 1surA1 ILE 127 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.83 1surA1 ILE 127 HD13 0.03 0.00 -0.03 -0.04 0.88 0.85 1surA1 GLU 128 H 0.04 0.41 -0.39 -0.55 8.60 8.11 1surA1 GLU 128 HA 0.06 0.00 0.39 -0.75 4.29 3.99 1surA1 GLU 128 HB2 0.03 0.11 0.15 -0.04 2.09 2.33 1surA1 GLU 128 HB3 0.02 0.10 0.16 -0.04 1.99 2.23 1surA1 GLU 128 HG2 0.02 -0.01 -0.19 -0.04 2.34 2.11 1surA1 GLU 128 HG3 0.03 -0.04 0.02 -0.04 2.34 2.31 1surA1 LYS 129 H 0.03 0.55 -0.17 -0.55 8.42 8.28 1surA1 LYS 129 HA -0.02 0.02 0.50 -0.75 4.32 4.07 1surA1 LYS 129 HB2 -0.06 0.10 0.17 -0.04 1.87 2.03 1surA1 LYS 129 HB3 -0.05 0.06 0.15 -0.04 1.79 1.92 1surA1 LYS 129 HG2 -0.21 -0.05 -0.07 -0.04 1.46 1.08 1surA1 LYS 129 HG3 -0.14 -0.02 0.06 -0.04 1.46 1.32 1surA1 LYS 129 HD2 -0.19 0.00 0.01 -0.04 1.69 1.47 1surA1 LYS 129 HD3 -0.29 0.02 0.00 -0.04 1.68 1.37 1surA1 LYS 129 HE2 -0.64 0.04 -0.02 -0.04 2.99 2.33 1surA1 LYS 129 HE3 -1.35 -0.02 -0.03 -0.04 2.99 1.55 1surA1 TYR 130 H 0.19 0.71 -0.13 -0.55 8.29 8.51 1surA1 TYR 130 HA 0.09 0.01 0.41 -0.75 4.56 4.32 1surA1 TYR 130 HB2 0.14 -0.05 -0.01 -0.04 3.06 3.09 1surA1 TYR 130 HB3 0.11 0.15 0.11 -0.04 2.98 3.31 1surA1 TYR 130 HD2 0.24 0.02 -0.15 -0.04 7.15 7.22 1surA1 TYR 130 HE2 -0.00 0.00 -0.07 -0.04 6.85 6.74 1surA1 ASN 131 H 0.23 0.66 -0.14 -0.55 8.53 8.73 1surA1 ASN 131 HA 0.14 -0.02 0.34 -0.75 4.76 4.47 1surA1 ASN 131 HB2 0.11 0.15 0.12 -0.04 2.88 3.22 1surA1 ASN 131 HB3 0.10 -0.07 0.00 -0.04 2.79 2.78 1surA1 ASN 131 HD21 0.11 -0.06 -0.05 -0.04 7.03 6.99 1surA1 ASN 131 HD22 0.10 0.01 -0.07 -0.04 7.74 7.74 1surA1 ASP 132 H 0.04 0.48 -0.31 -0.55 8.40 8.07 1surA1 ASP 132 HA 0.01 -0.07 0.53 -0.75 4.63 4.34 1surA1 ASP 132 HB2 0.01 0.13 0.17 -0.04 2.71 2.98 1surA1 ASP 132 HB3 -0.02 0.13 0.19 -0.04 2.70 2.96 1surA1 ILE 133 H -0.03 0.54 -0.11 -0.55 8.25 8.10 1surA1 ILE 133 HA -0.02 0.04 0.46 -0.75 4.18 3.90 1surA1 ILE 133 HB -0.07 0.08 0.19 -0.04 1.89 2.05 1surA1 ILE 133 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 1surA1 ILE 133 HG13 -0.05 0.13 0.10 -0.04 1.21 1.35 1surA1 ILE 133 HG23 0.02 -0.03 -0.03 -0.04 0.93 0.85 1surA1 ILE 133 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.75 1surA1 ASN 134 H -0.14 0.60 0.02 -0.55 8.53 8.46 1surA1 ASN 134 HA -0.04 0.16 0.72 -0.75 4.76 4.85 1surA1 ASN 134 HB2 -0.42 0.07 0.06 -0.04 2.88 2.55 1surA1 ASN 134 HB3 -0.08 -0.10 0.13 -0.04 2.79 2.69 1surA1 ASN 134 HD21 -0.20 -0.04 0.03 -0.04 7.03 6.78 1surA1 ASN 134 HD22 -1.36 0.04 0.07 -0.04 7.74 6.45 1surA1 LYS 135 H -0.01 0.37 -0.13 -0.55 8.42 8.10 1surA1 LYS 135 HA 0.04 0.18 0.91 -0.75 4.32 4.69 1surA1 LYS 135 HB2 0.07 0.08 0.14 -0.04 1.87 2.11 1surA1 LYS 135 HB3 0.07 -0.02 -0.04 -0.04 1.79 1.75 1surA1 LYS 135 HG2 0.09 0.03 -0.05 -0.04 1.46 1.49 1surA1 LYS 135 HG3 0.08 -0.05 -0.43 -0.04 1.46 1.03 1surA1 LYS 135 HD2 0.15 -0.02 -0.03 -0.04 1.69 1.74 1surA1 LYS 135 HD3 0.11 0.00 -0.04 -0.04 1.68 1.71 1surA1 LYS 135 HE2 0.22 -0.03 -0.08 -0.04 2.99 3.06 1surA1 LYS 135 HE3 0.15 -0.02 -0.04 -0.04 2.99 3.04 1surA1 VAL 136 H 0.02 0.58 0.25 -0.55 8.24 8.53 1surA1 VAL 136 HA 0.00 0.05 0.39 -0.75 4.13 3.81 1surA1 VAL 136 HB 0.00 0.03 0.24 -0.04 2.12 2.35 1surA1 VAL 136 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 1surA1 VAL 136 HG23 0.04 0.02 -0.06 -0.04 0.95 0.90 1surA1 GLU 137 H -0.01 0.64 0.11 -0.55 8.60 8.79 1surA1 GLU 137 HA -0.03 0.00 0.37 -0.75 4.29 3.88 1surA1 GLU 137 HB2 -0.02 0.07 0.16 -0.04 2.09 2.26 1surA1 GLU 137 HB3 -0.01 0.12 0.13 -0.04 1.99 2.18 1surA1 GLU 137 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 1surA1 GLU 137 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 1surA1 PRO 138 HA 0.03 0.08 0.33 -0.51 4.44 4.38 1surA1 PRO 138 HB2 0.03 0.05 -0.24 -0.04 2.28 2.07 1surA1 PRO 138 HB3 0.11 -0.01 -0.28 -0.04 2.02 1.79 1surA1 PRO 138 HG2 0.02 0.07 -0.44 -0.04 2.03 1.65 1surA1 PRO 138 HG3 0.02 0.09 -0.35 -0.04 2.03 1.75 1surA1 PRO 138 HD2 -0.01 -0.08 -0.84 -0.04 3.68 2.71 1surA1 PRO 138 HD3 -0.01 0.23 -0.14 -0.04 3.65 3.68 1surA1 MET 139 H -0.07 0.49 -0.29 -0.55 8.47 8.06 1surA1 MET 139 HA -0.28 0.01 0.35 -0.75 4.52 3.84 1surA1 MET 139 HB2 -0.11 -0.00 0.06 -0.04 2.15 2.06 1surA1 MET 139 HB3 -0.11 0.10 0.11 -0.04 2.03 2.09 1surA1 MET 139 HG2 -0.28 -0.04 -0.10 -0.04 2.63 2.17 1surA1 MET 139 HG3 -0.43 0.02 -0.30 -0.04 2.56 1.82 1surA1 MET 139 HE3 -0.06 -0.01 -0.10 -0.04 2.10 1.89 1surA1 ASN 140 H -0.12 0.58 -0.14 -0.55 8.53 8.31 1surA1 ASN 140 HA -0.17 0.04 0.42 -0.75 4.76 4.29 1surA1 ASN 140 HB2 -0.07 0.11 0.12 -0.04 2.88 3.00 1surA1 ASN 140 HB3 -0.07 -0.03 -0.01 -0.04 2.79 2.64 1surA1 ASN 140 HD21 -0.02 -0.10 -0.04 -0.04 7.03 6.83 1surA1 ASN 140 HD22 -0.04 -0.02 -0.06 -0.04 7.74 7.59 1surA1 ARG 141 H -0.12 0.45 -0.26 -0.55 8.46 7.98 1surA1 ARG 141 HA -0.07 0.01 0.45 -0.75 4.34 3.97 1surA1 ARG 141 HB2 -0.02 0.00 0.10 -0.04 1.90 1.94 1surA1 ARG 141 HB3 -0.02 0.14 0.16 -0.04 1.80 2.04 1surA1 ARG 141 HG2 0.18 0.01 -0.15 -0.04 1.67 1.68 1surA1 ARG 141 HG3 0.03 -0.05 0.05 -0.04 1.67 1.66 1surA1 ARG 141 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.22 1surA1 ARG 141 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.16 1surA1 ALA 142 H -0.44 0.51 -0.17 -0.55 8.40 7.75 1surA1 ALA 142 HA -0.76 0.01 0.38 -0.75 4.34 3.21 1surA1 ALA 142 HB3 -1.02 0.03 0.04 -0.04 1.41 0.41 1surA1 LEU 143 H -0.34 0.60 -0.07 -0.55 8.37 8.02 1surA1 LEU 143 HA -0.23 -0.01 0.31 -0.75 4.35 3.67 1surA1 LEU 143 HB2 -0.21 0.09 0.10 -0.04 1.64 1.58 1surA1 LEU 143 HB3 -0.18 0.05 -0.05 -0.04 1.64 1.42 1surA1 LEU 143 HG -0.49 0.12 0.01 -0.04 1.64 1.24 1surA1 LEU 143 HD13 -0.42 -0.02 -0.11 -0.04 0.93 0.35 1surA1 LEU 143 HD23 -0.56 -0.02 -0.14 -0.04 0.89 0.14 1surA1 LYS 144 H -0.14 0.40 -0.36 -0.55 8.42 7.77 1surA1 LYS 144 HA -0.07 0.04 0.41 -0.75 4.32 3.94 1surA1 LYS 144 HB2 -0.07 0.11 0.20 -0.04 1.87 2.07 1surA1 LYS 144 HB3 -0.04 -0.06 -0.03 -0.04 1.79 1.62 1surA1 LYS 144 HG2 -0.08 0.14 0.06 -0.04 1.46 1.55 1surA1 LYS 144 HG3 -0.05 -0.09 0.00 -0.04 1.46 1.28 1surA1 LYS 144 HD2 -0.04 -0.04 0.01 -0.04 1.69 1.57 1surA1 LYS 144 HD3 -0.06 0.03 0.00 -0.04 1.68 1.61 1surA1 LYS 144 HE2 -0.06 0.04 -0.03 -0.04 2.99 2.90 1surA1 LYS 144 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.82 1surA1 GLU 145 H -0.06 0.70 0.06 -0.55 8.60 8.76 1surA1 GLU 145 HA 0.00 -0.00 0.45 -0.75 4.29 3.98 1surA1 GLU 145 HB2 0.08 0.05 0.16 -0.04 2.09 2.34 1surA1 GLU 145 HB3 0.08 -0.05 0.03 -0.04 1.99 2.01 1surA1 GLU 145 HG2 0.04 -0.06 0.05 -0.04 2.34 2.33 1surA1 GLU 145 HG3 0.04 0.12 0.10 -0.04 2.34 2.56 1surA1 LEU 146 H -0.06 0.63 -0.21 -0.55 8.37 8.18 1surA1 LEU 146 HA 0.01 0.07 0.49 -0.75 4.35 4.16 1surA1 LEU 146 HB2 -0.07 0.04 -0.01 -0.04 1.64 1.56 1surA1 LEU 146 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.62 1surA1 LEU 146 HG 0.02 -0.00 -0.01 -0.04 1.64 1.61 1surA1 LEU 146 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.72 1surA1 LEU 146 HD23 0.06 0.00 -0.04 -0.04 0.89 0.87 1surA1 ASN 147 H -0.04 0.33 -0.56 -0.55 8.53 7.71 1surA1 ASN 147 HA -0.04 0.05 0.32 -0.75 4.76 4.33 1surA1 ASN 147 HB2 -0.03 0.19 -0.04 -0.04 2.88 2.96 1surA1 ASN 147 HB3 -0.04 -0.15 0.26 -0.04 2.79 2.83 1surA1 ASN 147 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.91 1surA1 ASN 147 HD22 -0.01 0.00 -0.07 -0.04 7.74 7.62 1surA1 ALA 148 H -0.08 0.56 -0.04 -0.55 8.40 8.29 1surA1 ALA 148 HA -0.07 0.18 0.46 -0.75 4.34 4.15 1surA1 ALA 148 HB3 -0.07 -0.03 -0.07 -0.04 1.41 1.20 1surA1 GLN 149 H -0.10 0.52 0.30 -0.55 8.47 8.65 1surA1 GLN 149 HA -0.03 0.14 0.79 -0.75 4.36 4.51 1surA1 GLN 149 HB2 -0.09 0.15 -0.37 -0.04 2.15 1.80 1surA1 GLN 149 HB3 0.02 -0.11 -0.06 -0.04 2.02 1.84 1surA1 GLN 149 HG2 -0.06 0.14 -0.35 -0.04 2.40 2.09 1surA1 GLN 149 HG3 -0.05 -0.13 0.04 -0.04 2.39 2.21 1surA1 GLN 149 HE21 -0.06 -0.05 0.03 -0.04 6.97 6.85 1surA1 GLN 149 HE22 -0.05 0.46 0.09 -0.04 7.69 8.14 1surA1 THR 150 H -0.06 0.38 0.22 -0.55 8.28 8.28 1surA1 THR 150 HA 0.15 0.15 0.94 -0.75 4.39 4.88 1surA1 THR 150 HB 0.08 0.08 0.02 -0.04 4.32 4.46 1surA1 THR 150 HG23 -0.17 -0.03 -0.19 -0.04 1.22 0.79 1surA1 TRP 151 H 0.10 0.66 0.26 -0.55 7.97 8.44 1surA1 TRP 151 HA -0.02 0.24 1.06 -0.75 4.62 5.15 1surA1 TRP 151 HB2 -0.03 0.01 -0.22 -0.04 3.23 2.95 1surA1 TRP 151 HB3 -0.04 0.11 0.04 -0.04 3.23 3.30 1surA1 TRP 151 HD1 0.05 0.17 -0.23 -0.04 7.22 7.17 1surA1 TRP 151 HE1 0.02 -0.11 -0.14 -0.04 10.20 9.93 1surA1 TRP 151 HE3 -0.03 0.13 -0.21 -0.04 7.59 7.44 1surA1 TRP 151 HZ2 0.01 -0.08 -0.14 -0.04 7.44 7.19 1surA1 TRP 151 HZ3 -0.02 -0.04 -0.25 -0.04 7.13 6.78 1surA1 TRP 151 HH2 -0.01 -0.06 -0.15 -0.04 7.19 6.94 1surA1 PHE 152 H 0.46 0.86 0.45 -0.55 8.34 9.55 1surA1 PHE 152 HA -0.07 0.26 1.00 -0.75 4.62 5.06 1surA1 PHE 152 HB2 0.08 0.00 0.23 -0.04 3.15 3.42 1surA1 PHE 152 HB3 -0.02 -0.05 0.06 -0.04 3.06 3.01 1surA1 PHE 152 HD2 0.06 0.10 -0.01 -0.04 7.28 7.40 1surA1 PHE 152 HE2 0.09 0.01 -0.05 -0.04 7.38 7.39 1surA1 PHE 152 HZ -0.02 0.05 -0.05 -0.04 7.32 7.26 1surA1 ALA 153 H -0.10 0.69 0.45 -0.55 8.40 8.89 1surA1 ALA 153 HA 0.05 0.22 0.92 -0.75 4.34 4.77 1surA1 ALA 153 HB3 -0.29 -0.01 -0.06 -0.04 1.41 1.02 1surA1 GLY 154 H -0.04 0.15 0.11 -0.55 8.43 8.12 1surA1 GLY 154 HA2 -0.15 0.17 0.61 -0.51 4.01 4.14 1surA1 GLY 154 HA3 -0.11 -0.07 0.36 -0.51 4.01 3.68 1surA1 LEU 155 H -0.10 0.14 -0.45 -0.55 8.37 7.41 1surA1 LEU 155 HA -0.05 -0.03 0.32 -0.75 4.35 3.84 1surA1 LEU 155 HB2 -0.09 0.08 -0.11 -0.04 1.64 1.48 1surA1 LEU 155 HB3 -0.05 0.03 -0.08 -0.04 1.64 1.50 1surA1 LEU 155 HG -0.11 -0.05 -0.11 -0.04 1.64 1.33 1surA1 LEU 155 HD13 -0.10 0.03 -0.12 -0.04 0.93 0.70 1surA1 LEU 155 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 1surA1 ARG 156 H -0.02 0.13 0.14 -0.55 8.46 8.15 1surA1 ARG 156 HA -0.03 0.29 0.86 -0.75 4.34 4.71 1surA1 ARG 156 HB2 0.01 -0.15 0.04 -0.04 1.90 1.76 1surA1 ARG 156 HB3 0.04 0.04 0.02 -0.04 1.80 1.85 1surA1 ARG 156 HG2 -0.05 0.31 -0.15 -0.04 1.67 1.75 1surA1 ARG 156 HG3 -0.05 0.02 -0.26 -0.04 1.67 1.34 1surA1 ARG 156 HD2 0.13 0.31 -0.05 -0.04 3.22 3.58 1surA1 ARG 156 HD3 0.05 -0.08 -0.09 -0.04 3.22 3.06 1surA1 ARG 157 H 0.01 0.82 0.29 -0.55 8.46 9.03 1surA1 ARG 157 HA -0.00 0.13 0.23 -0.75 4.34 3.94 1surA1 ARG 157 HB2 0.02 -0.04 0.15 -0.04 1.90 1.99 1surA1 ARG 157 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 1surA1 ARG 157 HG2 -0.01 0.08 0.03 -0.04 1.67 1.73 1surA1 ARG 157 HG3 -0.00 0.06 0.08 -0.04 1.67 1.77 1surA1 ARG 157 HD2 0.02 -0.09 -0.02 -0.04 3.22 3.08 1surA1 ARG 157 HD3 0.00 0.15 0.02 -0.04 3.22 3.35 1surA1 GLU 158 H 0.03 0.12 -0.22 -0.55 8.60 7.98 1surA1 GLU 158 HA 0.02 0.17 0.45 -0.75 4.29 4.18 1surA1 GLU 158 HB2 0.03 -0.01 0.13 -0.04 2.09 2.20 1surA1 GLU 158 HB3 0.04 0.04 0.06 -0.04 1.99 2.09 1surA1 GLU 158 HG2 0.05 0.08 -0.04 -0.04 2.34 2.39 1surA1 GLU 158 HG3 0.04 0.00 -0.33 -0.04 2.34 2.01 1surA1 GLN 159 H 0.02 0.34 -0.45 -0.55 8.47 7.83 1surA1 GLN 159 HA 0.03 0.05 0.53 -0.75 4.36 4.21 1surA1 GLN 159 HB2 0.01 0.12 0.03 -0.04 2.15 2.27 1surA1 GLN 159 HB3 0.02 -0.06 -0.00 -0.04 2.02 1.94 1surA1 GLN 159 HG2 0.02 -0.02 0.00 -0.04 2.40 2.37 1surA1 GLN 159 HG3 0.02 -0.02 -0.04 -0.04 2.39 2.30 1surA1 GLN 159 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1surA1 GLN 159 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1surA1 SER 160 H 0.03 0.08 0.11 -0.55 8.46 8.13 1surA1 SER 160 HA 0.02 0.16 0.40 -0.75 4.49 4.32 1surA1 SER 160 HB2 0.03 -0.06 0.19 -0.04 3.95 4.08 1surA1 SER 160 HB3 0.03 0.01 0.17 -0.04 3.93 4.10 1surA1 GLY 161 H 0.02 0.81 0.39 -0.55 8.43 9.11 1surA1 GLY 161 HA2 0.02 0.13 0.61 -0.51 4.01 4.26 1surA1 GLY 161 HA3 0.02 -0.00 0.21 -0.51 4.01 3.73 1surA1 SER 162 H 0.01 0.17 0.05 -0.55 8.46 8.15 1surA1 SER 162 HA 0.01 0.12 0.62 -0.75 4.49 4.49 1surA1 SER 162 HB2 0.01 0.01 0.18 -0.04 3.95 4.11 1surA1 SER 162 HB3 0.01 0.03 0.18 -0.04 3.93 4.10 1surA1 ARG 163 H 0.01 0.62 -0.48 -0.55 8.46 8.05 1surA1 ARG 163 HA -0.01 0.19 0.83 -0.75 4.34 4.60 1surA1 ARG 163 HB2 -0.00 0.23 -0.04 -0.04 1.90 2.05 1surA1 ARG 163 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.69 1surA1 ARG 163 HG2 -0.01 0.04 -0.23 -0.04 1.67 1.43 1surA1 ARG 163 HG3 0.00 -0.22 -0.43 -0.04 1.67 0.98 1surA1 ARG 163 HD2 0.01 0.05 -0.15 -0.04 3.22 3.08 1surA1 ARG 163 HD3 -0.01 -0.02 -0.12 -0.04 3.22 3.03 1surA1 ALA 164 H 0.00 0.09 0.04 -0.55 8.40 7.99 1surA1 ALA 164 HA 0.00 0.15 0.40 -0.75 4.34 4.14 1surA1 ALA 164 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1surA1 ASN 165 H -0.00 0.01 -0.49 -0.55 8.53 7.51 1surA1 ASN 165 HA -0.01 0.27 0.88 -0.75 4.76 5.16 1surA1 ASN 165 HB2 -0.01 -0.02 -0.05 -0.04 2.88 2.76 1surA1 ASN 165 HB3 -0.01 0.02 0.09 -0.04 2.79 2.85 1surA1 ASN 165 HD21 0.00 0.00 -0.10 -0.04 7.03 6.89 1surA1 ASN 165 HD22 -0.00 -0.01 -0.10 -0.04 7.74 7.59 1surA1 LEU 166 H -0.01 0.39 -0.22 -0.55 8.37 7.98 1surA1 LEU 166 HA -0.03 0.04 0.37 -0.75 4.35 3.98 1surA1 LEU 166 HB2 -0.03 0.06 0.06 -0.04 1.64 1.69 1surA1 LEU 166 HB3 -0.05 0.11 -0.07 -0.04 1.64 1.59 1surA1 LEU 166 HG -0.02 -0.11 0.08 -0.04 1.64 1.54 1surA1 LEU 166 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.73 1surA1 LEU 166 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.77 1surA1 PRO 167 HA -0.04 0.14 0.62 -0.51 4.44 4.65 1surA1 PRO 167 HB2 -0.04 -0.06 0.08 -0.04 2.28 2.22 1surA1 PRO 167 HB3 -0.03 0.05 0.08 -0.04 2.02 2.07 1surA1 PRO 167 HG2 -0.04 0.05 -0.25 -0.04 2.03 1.75 1surA1 PRO 167 HG3 -0.02 0.02 0.02 -0.04 2.03 2.00 1surA1 PRO 167 HD2 -0.04 0.00 0.12 -0.04 3.68 3.72 1surA1 PRO 167 HD3 -0.03 0.20 0.17 -0.04 3.65 3.96 1surA1 VAL 168 H -0.06 0.15 0.12 -0.55 8.24 7.90 1surA1 VAL 168 HA -0.06 0.12 0.44 -0.75 4.13 3.87 1surA1 VAL 168 HB -0.09 -0.03 0.08 -0.04 2.12 2.03 1surA1 VAL 168 HG13 -0.05 0.00 -0.21 -0.04 0.97 0.68 1surA1 VAL 168 HG23 -0.05 0.05 -0.08 -0.04 0.95 0.83 1surA1 LEU 169 H -0.06 0.07 -0.07 -0.55 8.37 7.76 1surA1 LEU 169 HA -0.03 0.42 1.06 -0.75 4.35 5.05 1surA1 LEU 169 HB2 -0.05 -0.02 -0.12 -0.04 1.64 1.41 1surA1 LEU 169 HB3 -0.05 -0.06 0.01 -0.04 1.64 1.50 1surA1 LEU 169 HG 0.12 0.01 -0.30 -0.04 1.64 1.43 1surA1 LEU 169 HD13 0.06 0.03 -0.07 -0.04 0.93 0.91 1surA1 LEU 169 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 1surA1 ALA 170 H 0.02 0.54 0.34 -0.55 8.40 8.75 1surA1 ALA 170 HA 0.03 0.09 0.55 -0.75 4.34 4.27 1surA1 ALA 170 HB3 -0.03 0.01 -0.10 -0.04 1.41 1.25 1surA1 ILE 171 H 0.01 0.18 0.10 -0.55 8.25 7.99 1surA1 ILE 171 HA -0.02 0.42 1.01 -0.75 4.18 4.83 1surA1 ILE 171 HB -0.03 -0.05 0.06 -0.04 1.89 1.83 1surA1 ILE 171 HG12 -0.27 0.09 -0.22 -0.04 1.49 1.04 1surA1 ILE 171 HG13 0.05 -0.09 -0.34 -0.04 1.21 0.79 1surA1 ILE 171 HG23 -0.10 0.00 -0.28 -0.04 0.93 0.52 1surA1 ILE 171 HD13 -0.10 0.01 -0.18 -0.04 0.88 0.58 1surA1 GLN 172 H 0.04 0.83 0.16 -0.55 8.47 8.96 1surA1 GLN 172 HA 0.04 0.07 0.60 -0.75 4.36 4.31 1surA1 GLN 172 HB2 0.00 0.05 -0.18 -0.04 2.15 1.99 1surA1 GLN 172 HB3 0.06 0.05 -0.10 -0.04 2.02 1.99 1surA1 GLN 172 HG2 0.28 0.03 -0.27 -0.04 2.40 2.41 1surA1 GLN 172 HG3 0.09 -0.06 0.04 -0.04 2.39 2.42 1surA1 GLN 172 HE21 0.14 -0.03 -0.10 -0.04 6.97 6.94 1surA1 GLN 172 HE22 0.28 0.00 -0.11 -0.04 7.69 7.82 1surA1 ARG 173 H 0.07 0.15 0.08 -0.55 8.46 8.21 1surA1 ARG 173 HA 0.03 0.02 0.29 -0.75 4.34 3.93 1surA1 ARG 173 HB2 0.09 0.21 0.08 -0.04 1.90 2.23 1surA1 ARG 173 HB3 -0.02 0.02 0.12 -0.04 1.80 1.88 1surA1 ARG 173 HG2 0.24 -0.17 -0.38 -0.04 1.67 1.31 1surA1 ARG 173 HG3 0.27 0.05 -0.24 -0.04 1.67 1.71 1surA1 ARG 173 HD2 0.00 0.04 -0.02 -0.04 3.22 3.20 1surA1 ARG 173 HD3 0.08 -0.04 -0.04 -0.04 3.22 3.18 1surA1 GLY 174 H 0.00 -0.02 -0.42 -0.55 8.43 7.44 1surA1 GLY 174 HA2 -0.05 -0.01 0.18 -0.51 4.01 3.62 1surA1 GLY 174 HA3 -0.04 0.11 0.33 -0.51 4.01 3.90 1surA1 VAL 175 H 0.02 0.37 -0.46 -0.55 8.24 7.62 1surA1 VAL 175 HA -0.16 0.18 0.83 -0.75 4.13 4.22 1surA1 VAL 175 HB 0.06 0.09 -0.28 -0.04 2.12 1.95 1surA1 VAL 175 HG13 -0.03 0.03 -0.30 -0.04 0.97 0.62 1surA1 VAL 175 HG23 0.24 0.01 -0.30 -0.04 0.95 0.87 1surA1 PHE 176 H -0.00 0.63 0.28 -0.55 8.34 8.70 1surA1 PHE 176 HA 0.01 0.16 0.77 -0.75 4.62 4.79 1surA1 PHE 176 HB2 -0.01 0.04 0.25 -0.04 3.15 3.40 1surA1 PHE 176 HB3 -0.00 -0.02 0.01 -0.04 3.06 3.00 1surA1 PHE 176 HD2 0.01 0.10 -0.02 -0.04 7.28 7.34 1surA1 PHE 176 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.28 1surA1 PHE 176 HZ 0.03 -0.09 -0.30 -0.04 7.32 6.92 1surA1 LYS 177 H 0.06 0.79 0.37 -0.55 8.42 9.08 1surA1 LYS 177 HA -0.21 0.32 1.02 -0.75 4.32 4.69 1surA1 LYS 177 HB2 -0.21 -0.02 -0.13 -0.04 1.87 1.47 1surA1 LYS 177 HB3 -0.21 -0.10 -0.02 -0.04 1.79 1.42 1surA1 LYS 177 HG2 -0.58 0.01 -0.24 -0.04 1.46 0.61 1surA1 LYS 177 HG3 -1.43 0.08 -0.06 -0.04 1.46 0.00 1surA1 LYS 177 HD2 -0.76 -0.02 -0.16 -0.04 1.69 0.71 1surA1 LYS 177 HD3 -0.41 -0.03 -0.17 -0.04 1.68 1.04 1surA1 LYS 177 HE2 -0.72 -0.02 -0.16 -0.04 2.99 2.04 1surA1 LYS 177 HE3 -1.96 0.01 -0.16 -0.04 2.99 0.85 1surA1 VAL 178 H -0.31 0.75 0.32 -0.55 8.24 8.45 1surA1 VAL 178 HA -0.10 0.39 1.08 -0.75 4.13 4.74 1surA1 VAL 178 HB -0.41 -0.05 0.05 -0.04 2.12 1.67 1surA1 VAL 178 HG13 0.11 -0.01 -0.18 -0.04 0.97 0.85 1surA1 VAL 178 HG23 -0.19 0.00 -0.21 -0.04 0.95 0.51 1surA1 LEU 179 H -0.08 0.74 0.27 -0.55 8.37 8.77 1surA1 LEU 179 HA -0.10 0.28 0.99 -0.75 4.35 4.77 1surA1 LEU 179 HB2 -0.09 0.05 0.19 -0.04 1.64 1.75 1surA1 LEU 179 HB3 -0.11 -0.01 0.04 -0.04 1.64 1.52 1surA1 LEU 179 HG -0.15 0.16 -0.21 -0.04 1.64 1.39 1surA1 LEU 179 HD13 -0.11 0.01 -0.15 -0.04 0.93 0.64 1surA1 LEU 179 HD23 -0.24 -0.03 -0.24 -0.04 0.89 0.35 1surA1 PRO 180 HA -0.04 0.10 0.35 -0.51 4.44 4.34 1surA1 PRO 180 HB2 -0.22 -0.04 -0.02 -0.04 2.28 1.95 1surA1 PRO 180 HB3 -0.07 0.13 0.09 -0.04 2.02 2.12 1surA1 PRO 180 HG2 -0.01 0.05 0.01 -0.04 2.03 2.03 1surA1 PRO 180 HG3 0.19 0.06 -0.06 -0.04 2.03 2.18 1surA1 PRO 180 HD2 -0.07 0.14 0.21 -0.04 3.68 3.91 1surA1 PRO 180 HD3 0.08 0.40 -0.12 -0.04 3.65 3.96 1surA1 ILE 181 H -0.29 0.21 -0.22 -0.55 8.25 7.40 1surA1 ILE 181 HA -0.69 0.17 0.89 -0.75 4.18 3.79 1surA1 ILE 181 HB -1.47 -0.07 0.13 -0.04 1.89 0.44 1surA1 ILE 181 HG12 -0.42 -0.01 -0.05 -0.04 1.49 0.97 1surA1 ILE 181 HG13 -0.33 0.20 -0.30 -0.04 1.21 0.74 1surA1 ILE 181 HG23 -1.37 -0.01 -0.14 -0.04 0.93 -0.62 1surA1 ILE 181 HD13 -0.38 -0.01 -0.05 -0.04 0.88 0.40 1surA1 ILE 182 H -0.12 0.46 -0.37 -0.55 8.25 7.68 1surA1 ILE 182 HA -0.06 0.21 0.37 -0.75 4.18 3.94 1surA1 ILE 182 HB -0.07 0.15 0.05 -0.04 1.89 1.98 1surA1 ILE 182 HG12 -0.04 0.19 -0.32 -0.04 1.49 1.28 1surA1 ILE 182 HG13 -0.02 -0.07 -0.10 -0.04 1.21 0.99 1surA1 ILE 182 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1surA1 ILE 182 HD13 -0.05 -0.04 -0.21 -0.04 0.88 0.53 1surA1 ASP 183 H 0.10 0.10 -0.43 -0.55 8.40 7.62 1surA1 ASP 183 HA 0.08 0.18 0.82 -0.75 4.63 4.96 1surA1 ASP 183 HB2 0.09 -0.03 0.15 -0.04 2.71 2.88 1surA1 ASP 183 HB3 0.06 0.06 -0.01 -0.04 2.70 2.77 1surA1 TRP 184 H 0.30 0.56 -0.16 -0.55 7.97 8.12 1surA1 TRP 184 HA -0.01 0.03 0.59 -0.75 4.62 4.49 1surA1 TRP 184 HB2 -0.03 0.15 0.13 -0.04 3.23 3.44 1surA1 TRP 184 HB3 -0.02 -0.03 -0.02 -0.04 3.23 3.12 1surA1 TRP 184 HD1 -0.02 -0.07 -0.18 -0.04 7.22 6.91 1surA1 TRP 184 HE1 -0.02 -0.05 0.06 -0.04 10.20 10.14 1surA1 TRP 184 HE3 -0.07 -0.05 -0.17 -0.04 7.59 7.26 1surA1 TRP 184 HZ2 -0.03 -0.08 0.01 -0.04 7.44 7.30 1surA1 TRP 184 HZ3 -0.28 0.02 -0.07 -0.04 7.13 6.76 1surA1 TRP 184 HH2 -0.24 0.05 -0.04 -0.04 7.19 6.92 1surA1 ASP 185 H 0.04 0.06 0.24 -0.55 8.40 8.19 1surA1 ASP 185 HA 0.08 0.26 0.81 -0.75 4.63 5.03 1surA1 ASP 185 HB2 0.03 -0.04 0.21 -0.04 2.71 2.87 1surA1 ASP 185 HB3 0.03 0.19 0.11 -0.04 2.70 2.99 1surA1 ASN 186 H 0.05 0.24 0.16 -0.55 8.53 8.44 1surA1 ASN 186 HA 0.09 0.09 0.38 -0.75 4.76 4.56 1surA1 ASN 186 HB2 0.04 0.02 0.11 -0.04 2.88 3.02 1surA1 ASN 186 HB3 0.04 0.05 0.05 -0.04 2.79 2.88 1surA1 ASN 186 HD21 0.04 0.06 0.02 -0.04 7.03 7.11 1surA1 ASN 186 HD22 0.04 0.02 0.04 -0.04 7.74 7.80 1surA1 ARG 187 H 0.04 0.08 -0.20 -0.55 8.46 7.83 1surA1 ARG 187 HA 0.09 0.14 0.51 -0.75 4.34 4.33 1surA1 ARG 187 HB2 0.01 -0.03 0.11 -0.04 1.90 1.95 1surA1 ARG 187 HB3 -0.00 0.07 -0.05 -0.04 1.80 1.78 1surA1 ARG 187 HG2 0.01 0.06 0.02 -0.04 1.67 1.72 1surA1 ARG 187 HG3 0.05 0.03 0.05 -0.04 1.67 1.76 1surA1 ARG 187 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 1surA1 ARG 187 HD3 0.01 0.07 0.00 -0.04 3.22 3.26 1surA1 THR 188 H -0.03 0.07 -0.16 -0.55 8.28 7.61 1surA1 THR 188 HA -0.18 0.11 0.40 -0.75 4.39 3.97 1surA1 THR 188 HB -0.25 0.07 0.12 -0.04 4.32 4.22 1surA1 THR 188 HG23 -1.46 0.02 -0.03 -0.04 1.22 -0.29 1surA1 ILE 189 H 0.13 0.39 -0.21 -0.55 8.25 8.01 1surA1 ILE 189 HA 0.38 0.05 0.39 -0.75 4.18 4.25 1surA1 ILE 189 HB 0.17 0.06 0.10 -0.04 1.89 2.18 1surA1 ILE 189 HG12 0.31 0.12 -0.09 -0.04 1.49 1.79 1surA1 ILE 189 HG13 0.15 -0.03 -0.11 -0.04 1.21 1.18 1surA1 ILE 189 HG23 0.14 -0.01 -0.17 -0.04 0.93 0.84 1surA1 ILE 189 HD13 0.21 0.01 -0.03 -0.04 0.88 1.02 1surA1 TYR 190 H 0.22 0.49 -0.16 -0.55 8.29 8.28 1surA1 TYR 190 HA -0.06 0.00 0.38 -0.75 4.56 4.12 1surA1 TYR 190 HB2 0.11 0.00 0.13 -0.04 3.06 3.27 1surA1 TYR 190 HB3 0.04 0.09 0.19 -0.04 2.98 3.26 1surA1 TYR 190 HD2 0.02 -0.00 -0.03 -0.04 7.15 7.09 1surA1 TYR 190 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 1surA1 GLN 191 H 0.06 0.55 -0.14 -0.55 8.47 8.39 1surA1 GLN 191 HA -0.24 0.02 0.37 -0.75 4.36 3.74 1surA1 GLN 191 HB2 -0.07 0.06 0.11 -0.04 2.15 2.21 1surA1 GLN 191 HB3 -0.08 -0.01 0.03 -0.04 2.02 1.91 1surA1 GLN 191 HG2 0.03 -0.03 0.04 -0.04 2.40 2.39 1surA1 GLN 191 HG3 0.08 0.27 0.14 -0.04 2.39 2.84 1surA1 GLN 191 HE21 -0.04 -0.03 -0.12 -0.04 6.97 6.73 1surA1 GLN 191 HE22 0.02 -0.03 -0.22 -0.04 7.69 7.42 1surA1 TYR 192 H 0.11 0.45 -0.33 -0.55 8.29 7.96 1surA1 TYR 192 HA 0.06 0.04 0.44 -0.75 4.56 4.34 1surA1 TYR 192 HB2 0.20 0.06 0.12 -0.04 3.06 3.40 1surA1 TYR 192 HB3 0.20 0.05 0.13 -0.04 2.98 3.31 1surA1 TYR 192 HD2 0.19 -0.02 -0.17 -0.04 7.15 7.12 1surA1 TYR 192 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 1surA1 LEU 193 H 0.01 0.52 -0.10 -0.55 8.37 8.25 1surA1 LEU 193 HA -0.03 -0.03 0.27 -0.75 4.35 3.80 1surA1 LEU 193 HB2 -0.33 0.09 0.11 -0.04 1.64 1.47 1surA1 LEU 193 HB3 -0.25 0.11 -0.25 -0.04 1.64 1.21 1surA1 LEU 193 HG -0.03 0.16 -0.03 -0.04 1.64 1.69 1surA1 LEU 193 HD13 -0.62 -0.05 -0.20 -0.04 0.93 0.02 1surA1 LEU 193 HD23 -0.02 -0.03 -0.25 -0.04 0.89 0.55 1surA1 GLN 194 H -0.45 0.61 -0.07 -0.55 8.47 8.03 1surA1 GLN 194 HA -0.24 0.03 0.38 -0.75 4.36 3.77 1surA1 GLN 194 HB2 -0.55 0.09 0.17 -0.04 2.15 1.82 1surA1 GLN 194 HB3 -0.26 0.01 -0.02 -0.04 2.02 1.71 1surA1 GLN 194 HG2 -0.72 -0.03 0.03 -0.04 2.40 1.65 1surA1 GLN 194 HG3 -0.39 -0.05 -0.01 -0.04 2.39 1.90 1surA1 GLN 194 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.96 1surA1 GLN 194 HE22 0.15 -0.04 -0.01 -0.04 7.69 7.76 1surA1 LYS 195 H -0.27 0.56 -0.14 -0.55 8.42 8.02 1surA1 LYS 195 HA -0.26 -0.01 0.33 -0.75 4.32 3.63 1surA1 LYS 195 HB2 -0.27 -0.02 0.15 -0.04 1.87 1.69 1surA1 LYS 195 HB3 -0.46 0.07 0.16 -0.04 1.79 1.52 1surA1 LYS 195 HG2 -0.84 0.04 -0.20 -0.04 1.46 0.42 1surA1 LYS 195 HG3 -0.32 -0.05 0.05 -0.04 1.46 1.10 1surA1 LYS 195 HD2 -0.21 -0.04 -0.01 -0.04 1.69 1.39 1surA1 LYS 195 HD3 -0.42 -0.00 -0.03 -0.04 1.68 1.18 1surA1 LYS 195 HE2 -0.25 0.02 -0.03 -0.04 2.99 2.70 1surA1 LYS 195 HE3 -0.17 -0.01 -0.01 -0.04 2.99 2.76 1surA1 HIS 196 H -0.26 0.42 -0.26 -0.55 8.41 7.77 1surA1 HIS 196 HA -0.20 0.19 0.83 -0.75 4.63 4.69 1surA1 HIS 196 HB2 -0.57 0.02 0.05 -0.04 3.26 2.73 1surA1 HIS 196 HB3 -0.59 -0.02 0.12 -0.04 3.20 2.67 1surA1 HIS 196 HD2 -1.43 0.12 0.06 -0.04 6.97 5.68 1surA1 HIS 196 HE1 -0.03 -0.01 -0.04 -0.04 7.75 7.62 1surA1 GLY 197 H -0.14 0.40 -0.31 -0.55 8.43 7.83 1surA1 GLY 197 HA2 -0.07 0.01 0.32 -0.51 4.01 3.76 1surA1 GLY 197 HA3 -0.04 0.01 0.47 -0.51 4.01 3.94 1surA1 LEU 198 H -0.09 0.58 0.01 -0.55 8.37 8.32 1surA1 LEU 198 HA 0.00 0.18 0.78 -0.75 4.35 4.56 1surA1 LEU 198 HB2 -0.04 -0.11 -0.07 -0.04 1.64 1.39 1surA1 LEU 198 HB3 0.01 -0.11 0.04 -0.04 1.64 1.54 1surA1 LEU 198 HG -0.12 0.09 -0.41 -0.04 1.64 1.16 1surA1 LEU 198 HD13 -0.14 -0.02 -0.18 -0.04 0.93 0.55 1surA1 LEU 198 HD23 0.00 0.02 -0.11 -0.04 0.89 0.77 1surA1 LYS 199 H 0.07 0.18 0.14 -0.55 8.42 8.25 1surA1 LYS 199 HA -0.08 0.17 0.86 -0.75 4.32 4.52 1surA1 LYS 199 HB2 0.15 0.02 -0.05 -0.04 1.87 1.95 1surA1 LYS 199 HB3 0.09 -0.04 0.07 -0.04 1.79 1.88 1surA1 LYS 199 HG2 0.05 -0.03 -0.47 -0.04 1.46 0.97 1surA1 LYS 199 HG3 0.08 -0.01 -0.11 -0.04 1.46 1.38 1surA1 LYS 199 HD2 0.07 -0.07 -0.05 -0.04 1.69 1.59 1surA1 LYS 199 HD3 0.01 0.21 -0.21 -0.04 1.68 1.64 1surA1 LYS 199 HE2 0.05 -0.04 -0.08 -0.04 2.99 2.88 1surA1 LYS 199 HE3 0.04 -0.03 -0.07 -0.04 2.99 2.88 1surA1 TYR 200 H 0.02 0.11 0.11 -0.55 8.29 7.97 1surA1 TYR 200 HA -0.00 0.15 0.67 -0.75 4.56 4.63 1surA1 TYR 200 HB2 0.04 -0.01 0.02 -0.04 3.06 3.07 1surA1 TYR 200 HB3 -0.09 -0.03 0.10 -0.04 2.98 2.93 1surA1 TYR 200 HD2 -0.13 0.04 -0.03 -0.04 7.15 6.99 1surA1 TYR 200 HE2 -0.11 -0.01 -0.05 -0.04 6.85 6.64 1surA1 HIS 201 H 0.08 0.42 0.31 -0.55 8.41 8.68 1surA1 HIS 201 HA -1.55 0.15 0.37 -0.75 4.63 2.85 1surA1 HIS 201 HB2 -0.38 0.25 -0.20 -0.04 3.26 2.89 1surA1 HIS 201 HB3 -0.15 -0.15 0.00 -0.04 3.20 2.86 1surA1 HIS 201 HD2 0.02 0.46 0.08 -0.04 6.97 7.49 1surA1 HIS 201 HE1 -0.24 -0.05 -0.14 -0.04 7.75 7.27 1surA1 PRO 202 HA 0.06 0.13 0.35 -0.51 4.44 4.47 1surA1 PRO 202 HB2 -0.05 -0.06 -0.00 -0.04 2.28 2.13 1surA1 PRO 202 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 1surA1 PRO 202 HG2 -0.11 0.06 0.06 -0.04 2.03 2.01 1surA1 PRO 202 HG3 -0.04 0.12 0.08 -0.04 2.03 2.16 1surA1 PRO 202 HD2 -1.14 0.05 0.12 -0.04 3.68 2.67 1surA1 PRO 202 HD3 -0.92 0.20 0.21 -0.04 3.65 3.10 1surA1 LEU 203 H 0.61 0.09 -0.38 -0.55 8.37 8.13 1surA1 LEU 203 HA 0.02 0.15 0.41 -0.75 4.35 4.18 1surA1 LEU 203 HB2 -0.47 -0.02 -0.07 -0.04 1.64 1.04 1surA1 LEU 203 HB3 -0.55 0.03 0.01 -0.04 1.64 1.09 1surA1 LEU 203 HG -0.02 -0.06 -0.06 -0.04 1.64 1.45 1surA1 LEU 203 HD13 -1.19 -0.01 -0.02 -0.04 0.93 -0.32 1surA1 LEU 203 HD23 -0.18 0.04 -0.04 -0.04 0.89 0.67 1surA1 TRP 204 H 0.25 0.58 -0.38 -0.55 7.97 7.88 1surA1 TRP 204 HA -0.06 0.21 0.46 -0.75 4.62 4.47 1surA1 TRP 204 HB2 -0.10 -0.08 0.09 -0.04 3.23 3.09 1surA1 TRP 204 HB3 -0.01 0.10 0.04 -0.04 3.23 3.32 1surA1 TRP 204 HD1 -0.05 0.02 -0.14 -0.04 7.22 7.01 1surA1 TRP 204 HE1 -0.21 0.01 -0.06 -0.04 10.20 9.90 1surA1 TRP 204 HE3 -0.15 0.12 0.06 -0.04 7.59 7.57 1surA1 TRP 204 HZ2 -0.18 0.00 -0.02 -0.04 7.44 7.20 1surA1 TRP 204 HZ3 -0.11 0.02 0.07 -0.04 7.13 7.07 1surA1 TRP 204 HH2 -0.11 -0.01 -0.00 -0.04 7.19 7.02 1surA1 ASP 205 H 0.15 0.31 -0.23 -0.55 8.40 8.09 1surA1 ASP 205 HA -0.13 0.09 0.36 -0.75 4.63 4.19 1surA1 ASP 205 HB2 0.08 0.15 0.09 -0.04 2.71 2.99 1surA1 ASP 205 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 1surA1 GLU 206 H 0.00 0.23 -0.77 -0.55 8.60 7.52 1surA1 GLU 206 HA -0.04 0.19 0.81 -0.75 4.29 4.49 1surA1 GLU 206 HB2 0.22 -0.02 0.08 -0.04 2.09 2.32 1surA1 GLU 206 HB3 0.09 -0.01 0.16 -0.04 1.99 2.19 1surA1 GLU 206 HG2 0.03 0.10 -0.18 -0.04 2.34 2.24 1surA1 GLU 206 HG3 0.05 0.02 -0.10 -0.04 2.34 2.27 1surA1 GLY 207 H -0.28 0.48 -0.22 -0.55 8.43 7.87 1surA1 GLY 207 HA2 -0.46 0.03 0.27 -0.51 4.01 3.35 1surA1 GLY 207 HA3 -0.29 0.07 0.41 -0.51 4.01 3.69 1surA1 TYR 208 H 0.02 0.43 -0.08 -0.55 8.29 8.11 1surA1 TYR 208 HA -0.14 0.07 0.61 -0.75 4.56 4.34 1surA1 TYR 208 HB2 -0.19 -0.01 -0.14 -0.04 3.06 2.68 1surA1 TYR 208 HB3 -0.19 0.01 -0.15 -0.04 2.98 2.60 1surA1 TYR 208 HD2 -0.17 0.12 -0.00 -0.04 7.15 7.05 1surA1 TYR 208 HE2 -0.01 0.01 0.01 -0.04 6.85 6.82 1surA1 LEU 209 H -0.04 0.19 0.25 -0.55 8.37 8.23 1surA1 LEU 209 HA 0.26 0.10 0.52 -0.75 4.35 4.48 1surA1 LEU 209 HB2 0.03 -0.02 0.15 -0.04 1.64 1.76 1surA1 LEU 209 HB3 0.10 -0.03 0.08 -0.04 1.64 1.75 1surA1 LEU 209 HG -0.11 0.13 0.08 -0.04 1.64 1.70 1surA1 LEU 209 HD13 -0.02 -0.00 0.05 -0.04 0.93 0.92 1surA1 LEU 209 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1surA1 SER 210 H 0.10 0.26 0.00 -0.55 8.46 8.28 1surA1 SER 210 HA 0.05 0.01 0.46 -0.75 4.49 4.26 1surA1 SER 210 HB2 0.06 -0.03 0.09 -0.04 3.95 4.02 1surA1 SER 210 HB3 0.07 0.12 -0.07 -0.04 3.93 4.01 1surA1 VAL 211 H -0.01 0.19 0.18 -0.55 8.24 8.06 1surA1 VAL 211 HA 0.05 0.21 0.82 -0.75 4.13 4.45 1surA1 VAL 211 HB -0.31 0.04 0.03 -0.04 2.12 1.84 1surA1 VAL 211 HG13 -0.68 -0.00 -0.29 -0.04 0.97 -0.04 1surA1 VAL 211 HG23 -0.32 -0.02 -0.02 -0.04 0.95 0.55 1surA1 GLY 212 H 0.41 0.21 -0.07 -0.55 8.43 8.43 1surA1 GLY 212 HA2 0.11 0.15 0.61 -0.51 4.01 4.37 1surA1 GLY 212 HA3 0.09 0.01 0.40 -0.51 4.01 4.00 1surA1 ASP 213 H -0.03 0.14 0.14 -0.55 8.40 8.10 1surA1 ASP 213 HA -0.21 0.23 0.60 -0.75 4.63 4.49 1surA1 ASP 213 HB2 -0.26 -0.03 0.01 -0.04 2.71 2.38 1surA1 ASP 213 HB3 -0.56 0.11 -0.04 -0.04 2.70 2.17 1surA1 THR 214 H -0.56 0.83 0.31 -0.55 8.28 8.31 1surA1 THR 214 HA -0.54 0.13 0.86 -0.75 4.39 4.09 1surA1 THR 214 HB -2.02 -0.07 -0.08 -0.04 4.32 2.11 1surA1 THR 214 HG23 -0.45 0.02 -0.10 -0.04 1.22 0.65 1surA1 HIS 215 H -0.21 0.18 0.03 -0.55 8.41 7.87 1surA1 HIS 215 HA -0.18 0.28 0.76 -0.75 4.63 4.73 1surA1 HIS 215 HB2 -0.25 0.02 0.01 -0.04 3.26 3.00 1surA1 HIS 215 HB3 -0.13 0.03 0.03 -0.04 3.20 3.08 1surA1 HIS 215 HD2 -0.76 0.04 -0.16 -0.04 6.97 6.04 1surA1 HIS 215 HE1 -2.34 -0.00 -0.08 -0.04 7.75 5.28