============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 2 0.900 1.081 96.235-100.773 -99.200 -91.000 PHE 5 1.000 -2.633 93.444 -95.547 -99.200 -91.000 PHE 9 1.000 -3.677 88.307 -94.618 -99.200 -91.000 HIS 14 0.900 0.477 78.141-102.835 -99.200 -91.000 PHE 33 1.000 -14.811 90.898-131.113 -99.200 -91.000 PHE 36 1.000 -27.743 88.946-128.451 -99.200 -91.000 TYR 40 0.840 -20.959 84.277-118.000 -99.200 -91.000 HIS 41 0.900 -29.830 85.334-118.667 -99.200 -91.000 TRP 44 1.040 -27.033 91.580-122.694 -99.200 -91.000 TRP6 44 1.020 -25.296 92.390-124.086 -99.200 -91.000 TYR 47 0.840 -23.656 96.796-123.811 -99.200 -91.000 PHE 54 1.000 -23.904 107.548-126.331 -99.200 -91.000 TRP 55 1.040 -23.753 111.156-120.372 -99.200 -91.000 TRP6 55 1.020 -22.464 113.091-119.928 -99.200 -91.000 PHE 69 1.000 -15.103 130.494-113.381 -99.200 -91.000 TYR 79 0.840 -12.617 122.693-104.691 -99.200 -91.000 TYR 97 0.840 -2.902 104.758-121.131 -99.200 -91.000 PHE 102 1.000 -9.167 95.872-113.232 -99.200 -91.000 PHE 114 1.000 -20.204 98.120-117.366 -99.200 -91.000 TYR 115 0.840 -14.321 95.902-117.741 -99.200 -91.000 PHE 117 1.000 -22.278 102.935-122.900 -99.200 -91.000 TYR 125 0.840 -17.832 110.047-118.494 -99.200 -91.000 TYR 129 0.840 -13.750 116.213-116.371 -99.200 -91.000 PHE 136 1.000 -16.392 126.891-116.142 -99.200 -91.000 PHE 137 1.000 -10.857 127.957-114.745 -99.200 -91.000 PHE 146 1.000 -4.137 121.140-116.684 -99.200 -91.000 HIS 157 0.900 1.441 110.135-100.260 -99.200 -91.000 PHE 161 1.000 -5.529 101.834-103.622 -99.200 -91.000 TRP 165 1.040 -3.694 98.098-102.864 -99.200 -91.000 TRP6 165 1.020 -3.682 96.195-101.465 -99.200 -91.000 TYR 173 0.840 -10.578 89.350-112.463 -99.200 -91.000 PHE 180 1.000 -11.107 99.383-112.811 -99.200 -91.000 PHE 187 1.000 -7.989 106.381-104.817 -99.200 -91.000 TYR 192 0.840 -17.790 112.166-108.582 -99.200 -91.000 PHE 196 1.000 -23.748 115.051-106.631 -99.200 -91.000 TRP 197 1.040 -22.066 123.127-100.350 -99.200 -91.000 TRP6 197 1.020 -20.584 124.829-101.065 -99.200 -91.000 TYR 221 0.840 -18.787 103.840-116.051 -99.200 -91.000 PHE 224 1.000 -19.523 94.762-115.683 -99.200 -91.000 PHE 229 1.000 -15.019 90.538-104.207 -99.200 -91.000 HIS 231 0.900 -20.734 87.112-111.684 -99.200 -91.000 TYR 255 0.840 -6.306 113.836-104.837 -99.200 -91.000 TYR 256 0.840 -11.497 116.310-101.482 -99.200 -91.000 PHE 265 1.000 -16.000 124.624-103.660 -99.200 -91.000 HIS 273 0.900 -10.575 114.262 -93.397 -99.200 -91.000 TYR 275 0.840 -20.595 111.260 -99.493 -99.200 -91.000 PHE 278 1.000 -23.267 106.776 -96.610 -99.200 -91.000 PHE 287 1.000 -15.828 95.171-103.439 -99.200 -91.000 TYR 292 0.840 -11.862 100.561 -90.229 -99.200 -91.000 TYR 293 0.840 -13.068 104.274 -92.822 -99.200 -91.000 PHE 299 1.000 -21.227 116.019 -97.423 -99.200 -91.000 PHE 301 1.000 -23.752 113.828-101.729 -99.200 -91.000 PHE 304 1.000 -40.530 104.614-102.966 -99.200 -91.000 PHE 305 1.000 -42.425 98.665-106.995 -99.200 -91.000 TYR 312 0.840 -41.142 95.904 -95.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smsA1 ALA 3 HA 0.03 0.07 0.15 -0.75 4.34 3.84 1smsA1 ALA 3 HB3 0.01 0.01 0.13 -0.04 1.41 1.53 1smsA1 HIS 4 H 0.08 0.20 0.11 -0.55 8.41 8.25 1smsA1 HIS 4 HA -0.03 0.08 0.41 -0.75 4.63 4.33 1smsA1 HIS 4 HB2 -0.15 0.04 0.11 -0.04 3.26 3.21 1smsA1 HIS 4 HB3 -0.14 -0.01 0.11 -0.04 3.20 3.13 1smsA1 HIS 4 HD2 -0.30 0.02 -0.03 -0.04 6.97 6.61 1smsA1 HIS 4 HE1 -1.72 -0.02 -0.02 -0.04 7.75 5.94 1smsA1 ASN 5 H -0.05 0.09 -0.36 -0.55 8.53 7.67 1smsA1 ASN 5 HA -0.27 0.10 0.46 -0.75 4.76 4.30 1smsA1 ASN 5 HB2 -0.05 0.05 0.01 -0.04 2.88 2.86 1smsA1 ASN 5 HB3 -0.07 0.02 -0.06 -0.04 2.79 2.64 1smsA1 ASN 5 HD21 -0.03 0.04 0.00 -0.04 7.03 7.00 1smsA1 ASN 5 HD22 -0.03 0.02 0.01 -0.04 7.74 7.71 1smsA1 GLN 6 H 0.00 0.34 -0.19 -0.55 8.47 8.08 1smsA1 GLN 6 HA 0.02 0.00 0.32 -0.75 4.36 3.95 1smsA1 GLN 6 HB2 0.06 0.30 0.14 -0.04 2.15 2.61 1smsA1 GLN 6 HB3 0.07 -0.04 -0.02 -0.04 2.02 1.98 1smsA1 GLN 6 HG2 0.02 -0.06 0.05 -0.04 2.40 2.37 1smsA1 GLN 6 HG3 0.02 0.06 0.07 -0.04 2.39 2.49 1smsA1 GLN 6 HE21 0.03 -0.08 0.02 -0.04 6.97 6.90 1smsA1 GLN 6 HE22 0.03 0.24 0.09 -0.04 7.69 8.01 1smsA1 PHE 7 H 0.16 0.28 -0.60 -0.55 8.34 7.62 1smsA1 PHE 7 HA 0.12 0.07 0.51 -0.75 4.62 4.56 1smsA1 PHE 7 HB2 0.08 -0.01 0.06 -0.04 3.15 3.24 1smsA1 PHE 7 HB3 -0.02 0.25 0.16 -0.04 3.06 3.41 1smsA1 PHE 7 HD2 0.12 0.05 -0.01 -0.04 7.28 7.40 1smsA1 PHE 7 HE2 0.16 0.00 -0.06 -0.04 7.38 7.45 1smsA1 PHE 7 HZ -0.15 -0.05 -0.26 -0.04 7.32 6.81 1smsA1 LEU 8 H -0.07 0.34 0.06 -0.55 8.37 8.15 1smsA1 LEU 8 HA -0.29 -0.01 0.40 -0.75 4.35 3.69 1smsA1 LEU 8 HB2 -0.21 0.04 0.16 -0.04 1.64 1.59 1smsA1 LEU 8 HB3 -0.12 -0.04 0.09 -0.04 1.64 1.54 1smsA1 LEU 8 HG -0.22 0.04 0.09 -0.04 1.64 1.51 1smsA1 LEU 8 HD13 -0.33 0.02 0.02 -0.04 0.93 0.60 1smsA1 LEU 8 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1smsA1 LYS 9 H -0.02 0.42 -0.64 -0.55 8.42 7.62 1smsA1 LYS 9 HA -0.02 0.03 0.51 -0.75 4.32 4.09 1smsA1 LYS 9 HB2 -0.02 -0.03 -0.08 -0.04 1.87 1.70 1smsA1 LYS 9 HB3 -0.00 0.19 0.05 -0.04 1.79 1.99 1smsA1 LYS 9 HG2 -0.02 0.01 -0.14 -0.04 1.46 1.26 1smsA1 LYS 9 HG3 -0.02 -0.04 0.06 -0.04 1.46 1.42 1smsA1 LYS 9 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1smsA1 LYS 9 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.63 1smsA1 LYS 9 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1smsA1 LYS 9 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1smsA1 THR 10 H 0.03 0.47 -0.26 -0.55 8.28 7.98 1smsA1 THR 10 HA -0.11 0.04 0.44 -0.75 4.39 4.01 1smsA1 THR 10 HB 0.15 0.23 0.17 -0.04 4.32 4.83 1smsA1 THR 10 HG23 -0.46 -0.04 0.07 -0.04 1.22 0.76 1smsA1 PHE 11 H 0.17 0.28 -0.78 -0.55 8.34 7.46 1smsA1 PHE 11 HA -0.06 0.19 0.92 -0.75 4.62 4.92 1smsA1 PHE 11 HB2 -0.14 0.13 0.07 -0.04 3.15 3.16 1smsA1 PHE 11 HB3 -0.06 -0.15 0.20 -0.04 3.06 3.00 1smsA1 PHE 11 HD2 -0.21 0.04 -0.04 -0.04 7.28 7.03 1smsA1 PHE 11 HE2 -0.22 -0.00 -0.01 -0.04 7.38 7.11 1smsA1 PHE 11 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 1smsA1 GLN 12 H 0.01 0.49 -0.20 -0.55 8.47 8.22 1smsA1 GLN 12 HA 0.05 0.06 0.38 -0.75 4.36 4.10 1smsA1 GLN 12 HB2 -0.02 0.11 0.13 -0.04 2.15 2.33 1smsA1 GLN 12 HB3 -0.01 -0.03 0.24 -0.04 2.02 2.17 1smsA1 GLN 12 HG2 0.00 0.09 0.23 -0.04 2.40 2.68 1smsA1 GLN 12 HG3 -0.02 0.01 0.14 -0.04 2.39 2.48 1smsA1 GLN 12 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.87 1smsA1 GLN 12 HE22 -0.01 0.17 -0.06 -0.04 7.69 7.76 1smsA1 LYS 13 H 0.05 0.02 -0.86 -0.55 8.42 7.08 1smsA1 LYS 13 HA 0.09 0.22 0.87 -0.75 4.32 4.75 1smsA1 LYS 13 HB2 -0.00 0.02 -0.06 -0.04 1.87 1.78 1smsA1 LYS 13 HB3 0.03 0.02 0.08 -0.04 1.79 1.88 1smsA1 LYS 13 HG2 -0.02 0.02 -0.07 -0.04 1.46 1.36 1smsA1 LYS 13 HG3 -0.01 0.16 -0.22 -0.04 1.46 1.34 1smsA1 LYS 13 HD2 -0.02 -0.29 -0.51 -0.04 1.69 0.82 1smsA1 LYS 13 HD3 -0.06 0.06 -0.15 -0.04 1.68 1.49 1smsA1 LYS 13 HE2 -0.05 0.00 -0.07 -0.04 2.99 2.84 1smsA1 LYS 13 HE3 -0.04 0.03 -0.11 -0.04 2.99 2.83 1smsA1 GLU 14 H 0.09 0.22 0.22 -0.55 8.60 8.58 1smsA1 GLU 14 HA 0.06 0.24 1.00 -0.75 4.29 4.84 1smsA1 GLU 14 HB2 0.09 0.06 0.20 -0.04 2.09 2.39 1smsA1 GLU 14 HB3 0.06 0.05 0.08 -0.04 1.99 2.14 1smsA1 GLU 14 HG2 0.18 -0.05 0.18 -0.04 2.34 2.61 1smsA1 GLU 14 HG3 0.22 0.01 -0.04 -0.04 2.34 2.49 1smsA1 ARG 15 H 0.11 0.30 0.22 -0.55 8.46 8.54 1smsA1 ARG 15 HA 0.07 0.19 0.85 -0.75 4.34 4.70 1smsA1 ARG 15 HB2 0.06 -0.00 0.13 -0.04 1.90 2.05 1smsA1 ARG 15 HB3 0.10 0.04 0.10 -0.04 1.80 2.00 1smsA1 ARG 15 HG2 0.08 0.00 -0.16 -0.04 1.67 1.54 1smsA1 ARG 15 HG3 0.06 -0.03 -0.10 -0.04 1.67 1.56 1smsA1 ARG 15 HD2 0.03 0.01 -0.04 -0.04 3.22 3.17 1smsA1 ARG 15 HD3 0.01 0.05 -0.05 -0.04 3.22 3.19 1smsA1 HIS 16 H 0.14 0.00 -0.33 -0.55 8.41 7.67 1smsA1 HIS 16 HA 0.02 0.21 0.68 -0.75 4.63 4.78 1smsA1 HIS 16 HB2 0.01 0.12 -0.02 -0.04 3.26 3.33 1smsA1 HIS 16 HB3 0.01 -0.04 -0.06 -0.04 3.20 3.08 1smsA1 HIS 16 HD2 0.01 0.05 -0.02 -0.04 6.97 6.96 1smsA1 HIS 16 HE1 0.00 0.01 -0.04 -0.04 7.75 7.69 1smsA1 ASP 17 H -0.01 0.13 -0.18 -0.55 8.40 7.79 1smsA1 ASP 17 HA -0.35 0.09 0.30 -0.75 4.63 3.92 1smsA1 ASP 17 HB2 -0.02 0.05 -0.02 -0.04 2.71 2.69 1smsA1 ASP 17 HB3 -0.06 0.04 0.05 -0.04 2.70 2.69 1smsA1 MET 18 H -0.02 -0.07 -0.95 -0.55 8.47 6.89 1smsA1 MET 18 HA -0.00 0.15 0.44 -0.75 4.52 4.35 1smsA1 MET 18 HB2 0.04 -0.07 0.00 -0.04 2.15 2.08 1smsA1 MET 18 HB3 0.05 -0.01 -0.10 -0.04 2.03 1.92 1smsA1 MET 18 HG2 0.03 -0.02 -0.06 -0.04 2.63 2.54 1smsA1 MET 18 HG3 0.05 0.25 0.07 -0.04 2.56 2.89 1smsA1 MET 18 HE3 0.08 -0.04 -0.02 -0.04 2.10 2.08 1smsA1 LYS 19 H 0.00 0.28 -0.18 -0.55 8.42 7.96 1smsA1 LYS 19 HA 0.02 0.04 0.44 -0.75 4.32 4.07 1smsA1 LYS 19 HB2 0.02 0.04 0.11 -0.04 1.87 2.00 1smsA1 LYS 19 HB3 0.02 0.02 0.10 -0.04 1.79 1.90 1smsA1 LYS 19 HG2 0.04 0.03 0.09 -0.04 1.46 1.58 1smsA1 LYS 19 HG3 0.04 0.08 0.18 -0.04 1.46 1.72 1smsA1 LYS 19 HD2 0.11 -0.04 0.14 -0.04 1.69 1.86 1smsA1 LYS 19 HD3 0.06 -0.01 0.06 -0.04 1.68 1.74 1smsA1 LYS 19 HE2 0.07 0.36 0.12 -0.04 2.99 3.50 1smsA1 LYS 19 HE3 0.07 -0.07 0.02 -0.04 2.99 2.97 1smsA1 GLU 20 H -0.11 0.50 -0.22 -0.55 8.60 8.23 1smsA1 GLU 20 HA -0.04 0.01 0.29 -0.75 4.29 3.80 1smsA1 GLU 20 HB2 -0.34 0.16 0.05 -0.04 2.09 1.91 1smsA1 GLU 20 HB3 -0.15 0.05 -0.09 -0.04 1.99 1.76 1smsA1 GLU 20 HG2 -0.12 -0.03 -0.01 -0.04 2.34 2.14 1smsA1 GLU 20 HG3 -0.04 -0.00 0.07 -0.04 2.34 2.32 1smsA1 ALA 21 H -0.04 0.27 -0.86 -0.55 8.40 7.22 1smsA1 ALA 21 HA -0.02 0.10 0.84 -0.75 4.34 4.50 1smsA1 ALA 21 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1smsA1 GLU 22 H -0.01 0.50 0.08 -0.55 8.60 8.63 1smsA1 GLU 22 HA 0.01 -0.07 0.38 -0.75 4.29 3.85 1smsA1 GLU 22 HB2 0.00 0.16 0.24 -0.04 2.09 2.45 1smsA1 GLU 22 HB3 -0.00 -0.03 0.10 -0.04 1.99 2.02 1smsA1 GLU 22 HG2 0.04 0.02 0.07 -0.04 2.34 2.43 1smsA1 GLU 22 HG3 0.03 -0.07 0.14 -0.04 2.34 2.40 1smsA1 LYS 23 H -0.01 0.23 -0.38 -0.55 8.42 7.71 1smsA1 LYS 23 HA -0.02 0.05 0.32 -0.75 4.32 3.91 1smsA1 LYS 23 HB2 -0.01 0.03 0.00 -0.04 1.87 1.85 1smsA1 LYS 23 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.74 1smsA1 LYS 23 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1smsA1 LYS 23 HG3 -0.01 0.05 0.00 -0.04 1.46 1.46 1smsA1 LYS 23 HD2 -0.01 0.06 0.03 -0.04 1.69 1.73 1smsA1 LYS 23 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.61 1smsA1 LYS 23 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1smsA1 LYS 23 HE3 -0.01 0.02 0.01 -0.04 2.99 2.98 1smsA1 ASP 24 H -0.01 0.34 -0.32 -0.55 8.40 7.86 1smsA1 ASP 24 HA -0.01 0.09 0.54 -0.75 4.63 4.50 1smsA1 ASP 24 HB2 -0.01 0.11 0.16 -0.04 2.71 2.93 1smsA1 ASP 24 HB3 -0.00 -0.08 0.22 -0.04 2.70 2.79 1smsA1 GLU 25 H -0.01 0.88 -0.54 -0.55 8.60 8.37 1smsA1 GLU 25 HA 0.01 0.01 0.75 -0.75 4.29 4.31 1smsA1 GLU 25 HB2 -0.01 0.08 0.22 -0.04 2.09 2.34 1smsA1 GLU 25 HB3 -0.04 -0.06 0.23 -0.04 1.99 2.07 1smsA1 GLU 25 HG2 0.03 -0.03 0.07 -0.04 2.34 2.37 1smsA1 GLU 25 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 1smsA1 ILE 26 H 0.02 0.27 0.15 -0.55 8.25 8.14 1smsA1 ILE 26 HA 0.01 0.15 0.36 -0.75 4.18 3.94 1smsA1 ILE 26 HB 0.05 0.02 0.08 -0.04 1.89 2.00 1smsA1 ILE 26 HG12 0.06 0.04 0.05 -0.04 1.49 1.60 1smsA1 ILE 26 HG13 0.06 -0.11 0.13 -0.04 1.21 1.24 1smsA1 ILE 26 HG23 0.02 0.04 0.08 -0.04 0.93 1.03 1smsA1 ILE 26 HD13 0.17 0.02 -0.31 -0.04 0.88 0.71 1smsA1 LEU 27 H 0.03 0.10 -0.25 -0.55 8.37 7.70 1smsA1 LEU 27 HA -0.01 0.04 0.39 -0.75 4.35 4.01 1smsA1 LEU 27 HB2 0.07 0.02 0.04 -0.04 1.64 1.73 1smsA1 LEU 27 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.57 1smsA1 LEU 27 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 1smsA1 LEU 27 HD13 -0.08 -0.01 0.06 -0.04 0.93 0.86 1smsA1 LEU 27 HD23 0.15 0.01 -0.03 -0.04 0.89 0.98 1smsA1 LEU 28 H -0.07 0.40 -0.44 -0.55 8.37 7.71 1smsA1 LEU 28 HA -0.15 0.20 0.86 -0.75 4.35 4.51 1smsA1 LEU 28 HB2 -0.12 0.15 0.08 -0.04 1.64 1.71 1smsA1 LEU 28 HB3 -0.21 0.02 0.20 -0.04 1.64 1.62 1smsA1 LEU 28 HG -0.20 -0.10 -0.02 -0.04 1.64 1.29 1smsA1 LEU 28 HD13 -0.23 -0.01 0.06 -0.04 0.93 0.70 1smsA1 LEU 28 HD23 -0.89 0.00 -0.26 -0.04 0.89 -0.29 1smsA1 MET 29 H -0.03 0.29 -0.42 -0.55 8.47 7.75 1smsA1 MET 29 HA -0.03 0.10 0.43 -0.75 4.52 4.27 1smsA1 MET 29 HB2 -0.00 -0.23 0.30 -0.04 2.15 2.18 1smsA1 MET 29 HB3 0.00 -0.04 0.25 -0.04 2.03 2.20 1smsA1 MET 29 HG2 0.00 -0.10 0.04 -0.04 2.63 2.53 1smsA1 MET 29 HG3 -0.01 0.01 -0.00 -0.04 2.56 2.53 1smsA1 MET 29 HE3 -0.02 -0.02 0.03 -0.04 2.10 2.05 1smsA1 GLU 30 H -0.04 0.69 0.10 -0.55 8.60 8.80 1smsA1 GLU 30 HA -0.04 -0.00 0.27 -0.75 4.29 3.77 1smsA1 GLU 30 HB2 -0.03 0.00 0.03 -0.04 2.09 2.06 1smsA1 GLU 30 HB3 -0.04 0.07 0.13 -0.04 1.99 2.10 1smsA1 GLU 30 HG2 -0.03 0.06 0.20 -0.04 2.34 2.52 1smsA1 GLU 30 HG3 -0.02 -0.07 0.12 -0.04 2.34 2.32 1smsA1 ASN 31 H -0.02 0.14 0.14 -0.55 8.53 8.25 1smsA1 ASN 31 HA -0.01 0.16 0.87 -0.75 4.76 5.03 1smsA1 ASN 31 HB2 -0.00 0.25 0.08 -0.04 2.88 3.17 1smsA1 ASN 31 HB3 -0.00 -0.10 0.12 -0.04 2.79 2.76 1smsA1 ASN 31 HD21 0.00 -0.06 0.07 -0.04 7.03 7.00 1smsA1 ASN 31 HD22 -0.00 0.16 0.06 -0.04 7.74 7.91 1smsA1 SER 32 H -0.00 0.07 0.15 -0.55 8.46 8.14 1smsA1 SER 32 HA -0.00 0.13 0.41 -0.75 4.49 4.27 1smsA1 SER 32 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 1smsA1 SER 32 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 1smsA1 ARG 33 H 0.00 0.02 0.01 -0.55 8.46 7.93 1smsA1 ARG 33 HA 0.01 -0.09 0.37 -0.75 4.34 3.88 1smsA1 ARG 33 HB2 -0.02 0.00 0.11 -0.04 1.90 1.96 1smsA1 ARG 33 HB3 0.00 -0.04 0.14 -0.04 1.80 1.86 1smsA1 ARG 33 HG2 0.02 -0.03 0.08 -0.04 1.67 1.70 1smsA1 ARG 33 HG3 0.01 -0.11 0.12 -0.04 1.67 1.64 1smsA1 ARG 33 HD2 -0.01 -0.05 -0.17 -0.04 3.22 2.95 1smsA1 ARG 33 HD3 -0.02 0.21 0.20 -0.04 3.22 3.56 1smsA1 ARG 34 H -0.02 -0.02 0.33 -0.55 8.46 8.20 1smsA1 ARG 34 HA -0.20 0.22 0.66 -0.75 4.34 4.27 1smsA1 ARG 34 HB2 -0.14 0.12 0.14 -0.04 1.90 1.98 1smsA1 ARG 34 HB3 -0.08 -0.12 0.19 -0.04 1.80 1.75 1smsA1 ARG 34 HG2 -0.31 -0.06 -0.02 -0.04 1.67 1.24 1smsA1 ARG 34 HG3 -1.80 -0.05 -0.31 -0.04 1.67 -0.52 1smsA1 ARG 34 HD2 -0.40 0.06 0.08 -0.04 3.22 2.92 1smsA1 ARG 34 HD3 -0.21 0.04 0.03 -0.04 3.22 3.05 1smsA1 PHE 35 H 0.08 0.06 0.16 -0.55 8.34 8.09 1smsA1 PHE 35 HA 0.02 0.21 0.74 -0.75 4.62 4.82 1smsA1 PHE 35 HB2 0.01 -0.04 -0.02 -0.04 3.15 3.06 1smsA1 PHE 35 HB3 0.02 0.02 -0.04 -0.04 3.06 3.02 1smsA1 PHE 35 HD2 0.02 -0.03 -0.04 -0.04 7.28 7.20 1smsA1 PHE 35 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 1smsA1 PHE 35 HZ 0.02 0.00 -0.05 -0.04 7.32 7.25 1smsA1 VAL 36 H 0.13 0.18 -0.04 -0.55 8.24 7.96 1smsA1 VAL 36 HA -0.05 -0.01 0.33 -0.75 4.13 3.64 1smsA1 VAL 36 HB -0.05 0.01 0.08 -0.04 2.12 2.12 1smsA1 VAL 36 HG13 -0.64 -0.00 -0.17 -0.04 0.97 0.11 1smsA1 VAL 36 HG23 0.00 -0.03 -0.17 -0.04 0.95 0.71 1smsA1 MET 37 H -0.01 0.14 0.31 -0.55 8.47 8.36 1smsA1 MET 37 HA 0.05 0.01 0.43 -0.75 4.52 4.25 1smsA1 MET 37 HB2 0.02 0.01 0.15 -0.04 2.15 2.29 1smsA1 MET 37 HB3 -0.02 0.02 0.01 -0.04 2.03 2.00 1smsA1 MET 37 HG2 0.01 -0.00 -0.02 -0.04 2.63 2.58 1smsA1 MET 37 HG3 0.02 -0.02 -0.09 -0.04 2.56 2.43 1smsA1 MET 37 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 1smsA1 PHE 38 H 0.15 0.05 0.09 -0.55 8.34 8.07 1smsA1 PHE 38 HA -0.20 0.13 0.18 -0.75 4.62 3.98 1smsA1 PHE 38 HB2 -0.07 -0.02 0.16 -0.04 3.15 3.18 1smsA1 PHE 38 HB3 -0.08 0.05 0.22 -0.04 3.06 3.21 1smsA1 PHE 38 HD2 -0.10 0.04 -0.04 -0.04 7.28 7.14 1smsA1 PHE 38 HE2 -0.06 0.00 -0.03 -0.04 7.38 7.25 1smsA1 PHE 38 HZ 0.10 0.01 -0.03 -0.04 7.32 7.35 1smsA1 PRO 39 HA -0.00 0.01 0.29 -0.51 4.44 4.22 1smsA1 PRO 39 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.21 1smsA1 PRO 39 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1smsA1 PRO 39 HG2 0.03 0.03 0.02 -0.04 2.03 2.07 1smsA1 PRO 39 HG3 0.06 0.05 0.09 -0.04 2.03 2.18 1smsA1 PRO 39 HD2 0.09 0.04 -0.01 -0.04 3.68 3.75 1smsA1 PRO 39 HD3 0.19 0.10 0.17 -0.04 3.65 4.07 1smsA1 ILE 40 H -0.35 -0.07 -0.23 -0.55 8.25 7.05 1smsA1 ILE 40 HA -0.30 0.09 0.47 -0.75 4.18 3.69 1smsA1 ILE 40 HB -0.40 -0.03 -0.03 -0.04 1.89 1.39 1smsA1 ILE 40 HG12 -1.00 0.10 0.02 -0.04 1.49 0.56 1smsA1 ILE 40 HG13 -1.03 -0.08 -0.10 -0.04 1.21 -0.05 1smsA1 ILE 40 HG23 -0.32 -0.05 -0.20 -0.04 0.93 0.32 1smsA1 ILE 40 HD13 -1.90 -0.01 -0.04 -0.04 0.88 -1.12 1smsA1 LYS 41 H -0.16 0.05 0.20 -0.55 8.42 7.95 1smsA1 LYS 41 HA -0.29 0.22 0.80 -0.75 4.32 4.29 1smsA1 LYS 41 HB2 -0.18 0.08 0.08 -0.04 1.87 1.81 1smsA1 LYS 41 HB3 -0.22 -0.05 0.16 -0.04 1.79 1.64 1smsA1 LYS 41 HG2 -0.95 -0.05 -0.28 -0.04 1.46 0.15 1smsA1 LYS 41 HG3 -0.34 0.00 0.01 -0.04 1.46 1.10 1smsA1 LYS 41 HD2 -0.18 0.02 0.01 -0.04 1.69 1.51 1smsA1 LYS 41 HD3 -0.23 0.00 0.01 -0.04 1.68 1.42 1smsA1 LYS 41 HE2 -0.14 0.02 0.00 -0.04 2.99 2.83 1smsA1 LYS 41 HE3 -0.44 -0.01 -0.03 -0.04 2.99 2.47 1smsA1 TYR 42 H 0.05 0.05 0.07 -0.55 8.29 7.91 1smsA1 TYR 42 HA -0.02 0.15 0.64 -0.75 4.56 4.57 1smsA1 TYR 42 HB2 0.01 -0.04 0.16 -0.04 3.06 3.15 1smsA1 TYR 42 HB3 0.06 -0.06 0.04 -0.04 2.98 2.98 1smsA1 TYR 42 HD2 0.04 -0.04 0.06 -0.04 7.15 7.18 1smsA1 TYR 42 HE2 0.04 0.05 0.00 -0.04 6.85 6.90 1smsA1 HIS 43 H 0.01 0.33 0.14 -0.55 8.41 8.35 1smsA1 HIS 43 HA 0.17 0.12 0.35 -0.75 4.63 4.51 1smsA1 HIS 43 HB2 0.05 -0.01 0.14 -0.04 3.26 3.41 1smsA1 HIS 43 HB3 0.09 0.02 -0.02 -0.04 3.20 3.24 1smsA1 HIS 43 HD2 -0.02 0.02 0.07 -0.04 6.97 6.99 1smsA1 HIS 43 HE1 0.00 -0.00 -0.04 -0.04 7.75 7.66 1smsA1 GLU 44 H 0.19 0.15 0.01 -0.55 8.60 8.41 1smsA1 GLU 44 HA 0.11 0.10 0.39 -0.75 4.29 4.14 1smsA1 GLU 44 HB2 0.15 -0.02 0.14 -0.04 2.09 2.33 1smsA1 GLU 44 HB3 0.05 0.09 -0.03 -0.04 1.99 2.06 1smsA1 GLU 44 HG2 0.04 0.08 0.01 -0.04 2.34 2.43 1smsA1 GLU 44 HG3 0.06 -0.01 0.03 -0.04 2.34 2.38 1smsA1 ILE 45 H 0.14 0.12 -0.17 -0.55 8.25 7.79 1smsA1 ILE 45 HA -0.17 0.08 0.23 -0.75 4.18 3.56 1smsA1 ILE 45 HB 0.17 -0.00 -0.07 -0.04 1.89 1.94 1smsA1 ILE 45 HG12 -0.39 0.09 -0.02 -0.04 1.49 1.13 1smsA1 ILE 45 HG13 0.03 -0.06 0.02 -0.04 1.21 1.16 1smsA1 ILE 45 HG23 0.23 0.01 -0.23 -0.04 0.93 0.90 1smsA1 ILE 45 HD13 -0.26 0.01 -0.01 -0.04 0.88 0.57 1smsA1 TRP 46 H 0.35 0.26 -0.67 -0.55 7.97 7.36 1smsA1 TRP 46 HA 0.16 0.04 0.52 -0.75 4.62 4.59 1smsA1 TRP 46 HB2 0.02 -0.00 0.07 -0.04 3.23 3.28 1smsA1 TRP 46 HB3 0.08 0.14 0.11 -0.04 3.23 3.51 1smsA1 TRP 46 HD1 0.10 0.03 -0.10 -0.04 7.22 7.21 1smsA1 TRP 46 HE1 0.18 0.01 -0.04 -0.04 10.20 10.31 1smsA1 TRP 46 HE3 -0.03 -0.03 0.04 -0.04 7.59 7.53 1smsA1 TRP 46 HZ2 0.26 0.02 -0.03 -0.04 7.44 7.66 1smsA1 TRP 46 HZ3 -0.39 0.02 0.01 -0.04 7.13 6.73 1smsA1 TRP 46 HH2 -0.18 0.03 -0.03 -0.04 7.19 6.97 1smsA1 ALA 47 H 0.23 0.68 0.14 -0.55 8.40 8.90 1smsA1 ALA 47 HA 0.04 -0.03 0.37 -0.75 4.34 3.97 1smsA1 ALA 47 HB3 0.08 0.00 0.12 -0.04 1.41 1.57 1smsA1 ALA 48 H 0.05 0.58 -0.24 -0.55 8.40 8.24 1smsA1 ALA 48 HA 0.04 -0.01 0.36 -0.75 4.34 3.98 1smsA1 ALA 48 HB3 0.03 0.03 0.00 -0.04 1.41 1.44 1smsA1 TYR 49 H 0.11 0.37 -0.18 -0.55 8.29 8.05 1smsA1 TYR 49 HA 0.20 -0.02 0.43 -0.75 4.56 4.41 1smsA1 TYR 49 HB2 -0.09 0.05 0.16 -0.04 3.06 3.14 1smsA1 TYR 49 HB3 -0.92 0.07 0.25 -0.04 2.98 2.34 1smsA1 TYR 49 HD2 -0.77 -0.05 -0.14 -0.04 7.15 6.15 1smsA1 TYR 49 HE2 -0.03 0.05 -0.05 -0.04 6.85 6.78 1smsA1 LYS 50 H -0.50 0.55 0.00 -0.55 8.42 7.91 1smsA1 LYS 50 HA -0.52 -0.01 0.34 -0.75 4.32 3.37 1smsA1 LYS 50 HB2 -0.29 0.15 0.12 -0.04 1.87 1.81 1smsA1 LYS 50 HB3 -0.15 -0.02 -0.03 -0.04 1.79 1.55 1smsA1 LYS 50 HG2 -0.50 -0.03 0.03 -0.04 1.46 0.92 1smsA1 LYS 50 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.36 1smsA1 LYS 50 HD2 -0.05 0.01 0.01 -0.04 1.69 1.62 1smsA1 LYS 50 HD3 -0.12 -0.01 0.02 -0.04 1.68 1.53 1smsA1 LYS 50 HE2 0.34 -0.01 -0.02 -0.04 2.99 3.25 1smsA1 LYS 50 HE3 0.21 -0.01 -0.02 -0.04 2.99 3.13 1smsA1 LYS 51 H -0.15 0.43 -0.44 -0.55 8.42 7.70 1smsA1 LYS 51 HA -0.08 -0.00 0.38 -0.75 4.32 3.86 1smsA1 LYS 51 HB2 -0.02 0.07 0.08 -0.04 1.87 1.95 1smsA1 LYS 51 HB3 0.01 0.12 0.24 -0.04 1.79 2.12 1smsA1 LYS 51 HG2 -0.00 -0.00 -0.27 -0.04 1.46 1.15 1smsA1 LYS 51 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1smsA1 LYS 51 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.60 1smsA1 LYS 51 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.67 1smsA1 LYS 51 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1smsA1 LYS 51 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1smsA1 VAL 52 H -0.06 0.56 0.11 -0.55 8.24 8.30 1smsA1 VAL 52 HA -0.04 -0.01 0.41 -0.75 4.13 3.74 1smsA1 VAL 52 HB 0.02 -0.06 0.02 -0.04 2.12 2.05 1smsA1 VAL 52 HG13 0.30 0.02 0.04 -0.04 0.97 1.28 1smsA1 VAL 52 HG23 -0.56 0.07 0.02 -0.04 0.95 0.44 1smsA1 GLU 53 H -0.64 0.60 -0.36 -0.55 8.60 7.65 1smsA1 GLU 53 HA -1.34 -0.04 0.34 -0.75 4.29 2.50 1smsA1 GLU 53 HB2 -1.33 0.01 -0.01 -0.04 2.09 0.71 1smsA1 GLU 53 HB3 -0.58 0.17 0.11 -0.04 1.99 1.66 1smsA1 GLU 53 HG2 -0.22 0.02 -0.19 -0.04 2.34 1.90 1smsA1 GLU 53 HG3 -0.34 -0.05 0.02 -0.04 2.34 1.93 1smsA1 ALA 54 H -0.21 0.51 -0.29 -0.55 8.40 7.86 1smsA1 ALA 54 HA -0.03 -0.02 0.43 -0.75 4.34 3.97 1smsA1 ALA 54 HB3 -0.04 0.03 0.14 -0.04 1.41 1.50 1smsA1 SER 55 H 0.01 0.29 -0.27 -0.55 8.46 7.94 1smsA1 SER 55 HA 0.10 0.10 0.56 -0.75 4.49 4.51 1smsA1 SER 55 HB2 0.12 -0.08 0.12 -0.04 3.95 4.08 1smsA1 SER 55 HB3 0.04 -0.05 0.05 -0.04 3.93 3.93 1smsA1 PHE 56 H 0.35 0.33 -0.51 -0.55 8.34 7.96 1smsA1 PHE 56 HA 0.39 -0.06 0.32 -0.75 4.62 4.51 1smsA1 PHE 56 HB2 0.40 0.11 0.13 -0.04 3.15 3.75 1smsA1 PHE 56 HB3 0.17 0.01 0.03 -0.04 3.06 3.23 1smsA1 PHE 56 HD2 0.01 0.00 -0.10 -0.04 7.28 7.15 1smsA1 PHE 56 HE2 -0.12 -0.04 -0.07 -0.04 7.38 7.11 1smsA1 PHE 56 HZ -0.07 -0.06 -0.06 -0.04 7.32 7.09 1smsA1 TRP 57 H -0.93 0.19 0.22 -0.55 7.97 6.90 1smsA1 TRP 57 HA -0.33 0.06 0.45 -0.75 4.62 4.04 1smsA1 TRP 57 HB2 -0.14 -0.09 0.14 -0.04 3.23 3.09 1smsA1 TRP 57 HB3 -0.10 0.25 -0.00 -0.04 3.23 3.34 1smsA1 TRP 57 HD1 -0.02 0.41 -0.10 -0.04 7.22 7.47 1smsA1 TRP 57 HE1 0.00 -0.05 -0.11 -0.04 10.20 10.00 1smsA1 TRP 57 HE3 -0.10 0.23 -0.11 -0.04 7.59 7.57 1smsA1 TRP 57 HZ2 -0.38 -0.08 -0.03 -0.04 7.44 6.91 1smsA1 TRP 57 HZ3 -0.09 -0.01 -0.11 -0.04 7.13 6.88 1smsA1 TRP 57 HH2 -0.22 -0.04 -0.01 -0.04 7.19 6.88 1smsA1 THR 58 H 0.13 0.15 0.15 -0.55 8.28 8.15 1smsA1 THR 58 HA -0.33 0.31 1.03 -0.75 4.39 4.64 1smsA1 THR 58 HB -0.03 -0.16 0.18 -0.04 4.32 4.26 1smsA1 THR 58 HG23 -0.05 0.04 -0.11 -0.04 1.22 1.07 1smsA1 ALA 59 H -0.08 0.19 0.19 -0.55 8.40 8.15 1smsA1 ALA 59 HA 0.05 0.14 0.46 -0.75 4.34 4.24 1smsA1 ALA 59 HB3 -0.04 0.04 0.06 -0.04 1.41 1.44 1smsA1 GLU 60 H 0.02 0.06 -0.07 -0.55 8.60 8.06 1smsA1 GLU 60 HA 0.03 0.13 0.34 -0.75 4.29 4.04 1smsA1 GLU 60 HB2 0.03 -0.06 0.04 -0.04 2.09 2.06 1smsA1 GLU 60 HB3 0.03 0.06 -0.08 -0.04 1.99 1.96 1smsA1 GLU 60 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1smsA1 GLU 60 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 1smsA1 GLU 61 H 0.12 0.18 -0.83 -0.55 8.60 7.53 1smsA1 GLU 61 HA 0.05 0.05 0.36 -0.75 4.29 4.00 1smsA1 GLU 61 HB2 0.30 0.28 0.07 -0.04 2.09 2.69 1smsA1 GLU 61 HB3 0.03 -0.01 0.14 -0.04 1.99 2.10 1smsA1 GLU 61 HG2 0.07 0.03 0.00 -0.04 2.34 2.41 1smsA1 GLU 61 HG3 0.13 -0.20 0.03 -0.04 2.34 2.27 1smsA1 ILE 62 H 0.08 0.53 -0.76 -0.55 8.25 7.55 1smsA1 ILE 62 HA 0.03 0.07 0.96 -0.75 4.18 4.49 1smsA1 ILE 62 HB 0.10 0.15 0.18 -0.04 1.89 2.28 1smsA1 ILE 62 HG12 0.02 0.01 -0.01 -0.04 1.49 1.47 1smsA1 ILE 62 HG13 0.17 -0.00 -0.40 -0.04 1.21 0.93 1smsA1 ILE 62 HG23 0.05 -0.04 -0.16 -0.04 0.93 0.74 1smsA1 ILE 62 HD13 0.21 -0.02 -0.01 -0.04 0.88 1.02 1smsA1 GLU 63 H 0.02 0.19 0.03 -0.55 8.60 8.29 1smsA1 GLU 63 HA 0.02 0.11 0.60 -0.75 4.29 4.27 1smsA1 GLU 63 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 1smsA1 GLU 63 HB3 0.01 0.08 0.04 -0.04 1.99 2.09 1smsA1 GLU 63 HG2 0.02 -0.06 0.18 -0.04 2.34 2.44 1smsA1 GLU 63 HG3 0.01 0.04 0.06 -0.04 2.34 2.40 1smsA1 LEU 64 H 0.01 0.29 0.14 -0.55 8.37 8.26 1smsA1 LEU 64 HA 0.05 0.06 0.99 -0.75 4.35 4.70 1smsA1 LEU 64 HB2 -0.03 0.09 0.15 -0.04 1.64 1.81 1smsA1 LEU 64 HB3 -0.05 -0.02 0.01 -0.04 1.64 1.54 1smsA1 LEU 64 HG 0.01 0.06 -0.30 -0.04 1.64 1.37 1smsA1 LEU 64 HD13 -0.16 0.02 -0.22 -0.04 0.93 0.53 1smsA1 LEU 64 HD23 0.12 0.01 -0.14 -0.04 0.89 0.84 1smsA1 ALA 65 H 0.06 0.39 0.15 -0.55 8.40 8.45 1smsA1 ALA 65 HA 0.05 0.03 0.47 -0.75 4.34 4.14 1smsA1 ALA 65 HB3 0.03 0.11 0.04 -0.04 1.41 1.54 1smsA1 LYS 66 H 0.05 0.23 0.23 -0.55 8.42 8.37 1smsA1 LYS 66 HA 0.03 0.06 0.42 -0.75 4.32 4.08 1smsA1 LYS 66 HB2 0.03 0.35 0.18 -0.04 1.87 2.38 1smsA1 LYS 66 HB3 0.02 0.03 0.25 -0.04 1.79 2.05 1smsA1 LYS 66 HG2 0.02 -0.06 -0.24 -0.04 1.46 1.14 1smsA1 LYS 66 HG3 0.02 0.07 -0.03 -0.04 1.46 1.47 1smsA1 LYS 66 HD2 0.02 0.02 0.09 -0.04 1.69 1.78 1smsA1 LYS 66 HD3 0.02 -0.07 0.08 -0.04 1.68 1.68 1smsA1 LYS 66 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1smsA1 LYS 66 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1smsA1 ASP 67 H 0.08 -0.35 -0.65 -0.55 8.40 6.94 1smsA1 ASP 67 HA 0.08 0.19 0.76 -0.75 4.63 4.89 1smsA1 ASP 67 HB2 0.08 0.24 -0.02 -0.04 2.71 2.97 1smsA1 ASP 67 HB3 0.14 -0.01 -0.04 -0.04 2.70 2.75 1smsA1 THR 68 H 0.11 -0.32 0.10 -0.55 8.28 7.62 1smsA1 THR 68 HA 0.29 0.24 0.53 -0.75 4.39 4.69 1smsA1 THR 68 HB 0.10 -0.09 0.10 -0.04 4.32 4.39 1smsA1 THR 68 HG23 0.16 0.05 0.06 -0.04 1.22 1.45 1smsA1 GLU 69 H 0.08 -0.13 -0.15 -0.55 8.60 7.85 1smsA1 GLU 69 HA 0.06 0.14 0.32 -0.75 4.29 4.06 1smsA1 GLU 69 HB2 0.03 -0.10 0.06 -0.04 2.09 2.05 1smsA1 GLU 69 HB3 0.02 0.13 -0.00 -0.04 1.99 2.10 1smsA1 GLU 69 HG2 0.04 0.06 0.06 -0.04 2.34 2.46 1smsA1 GLU 69 HG3 0.05 -0.30 0.09 -0.04 2.34 2.13 1smsA1 ASP 70 H 0.03 0.11 -0.12 -0.55 8.40 7.87 1smsA1 ASP 70 HA -0.01 0.12 0.27 -0.75 4.63 4.25 1smsA1 ASP 70 HB2 0.02 -0.05 -0.01 -0.04 2.71 2.63 1smsA1 ASP 70 HB3 -0.02 0.09 0.08 -0.04 2.70 2.81 1smsA1 PHE 71 H 0.14 -0.04 -1.34 -0.55 8.34 6.55 1smsA1 PHE 71 HA -0.14 0.02 0.42 -0.75 4.62 4.16 1smsA1 PHE 71 HB2 -0.32 -0.04 0.06 -0.04 3.15 2.81 1smsA1 PHE 71 HB3 -0.09 0.31 0.24 -0.04 3.06 3.49 1smsA1 PHE 71 HD2 -0.24 -0.05 0.03 -0.04 7.28 6.98 1smsA1 PHE 71 HE2 -0.19 0.01 0.04 -0.04 7.38 7.21 1smsA1 PHE 71 HZ -0.82 -0.00 0.03 -0.04 7.32 6.48 1smsA1 GLN 72 H 0.16 0.39 0.21 -0.55 8.47 8.68 1smsA1 GLN 72 HA -0.31 0.03 0.38 -0.75 4.36 3.70 1smsA1 GLN 72 HB2 0.02 -0.00 0.07 -0.04 2.15 2.19 1smsA1 GLN 72 HB3 -0.02 -0.04 0.18 -0.04 2.02 2.11 1smsA1 GLN 72 HG2 0.27 0.17 0.21 -0.04 2.40 3.00 1smsA1 GLN 72 HG3 0.11 -0.07 0.07 -0.04 2.39 2.46 1smsA1 GLN 72 HE21 0.29 0.07 0.00 -0.04 6.97 7.29 1smsA1 GLN 72 HE22 0.29 -0.02 0.07 -0.04 7.69 7.98 1smsA1 LYS 73 H -0.10 0.19 -1.38 -0.55 8.42 6.57 1smsA1 LYS 73 HA -0.08 0.12 0.82 -0.75 4.32 4.43 1smsA1 LYS 73 HB2 -0.04 -0.00 -0.07 -0.04 1.87 1.72 1smsA1 LYS 73 HB3 -0.05 -0.04 0.12 -0.04 1.79 1.77 1smsA1 LYS 73 HG2 -0.03 -0.00 -0.08 -0.04 1.46 1.31 1smsA1 LYS 73 HG3 -0.03 -0.02 -0.43 -0.04 1.46 0.94 1smsA1 LYS 73 HD2 -0.01 -0.04 -0.11 -0.04 1.69 1.49 1smsA1 LYS 73 HD3 -0.00 -0.07 -0.35 -0.04 1.68 1.21 1smsA1 LYS 73 HE2 -0.03 0.05 -0.05 -0.04 2.99 2.92 1smsA1 LYS 73 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1smsA1 LEU 74 H -0.18 0.27 -0.15 -0.55 8.37 7.76 1smsA1 LEU 74 HA -0.10 0.09 0.74 -0.75 4.35 4.32 1smsA1 LEU 74 HB2 -0.25 0.31 0.10 -0.04 1.64 1.76 1smsA1 LEU 74 HB3 -0.13 -0.29 0.16 -0.04 1.64 1.34 1smsA1 LEU 74 HG -0.10 0.34 -0.05 -0.04 1.64 1.79 1smsA1 LEU 74 HD13 -0.06 -0.06 -0.00 -0.04 0.93 0.76 1smsA1 LEU 74 HD23 -0.11 -0.04 0.15 -0.04 0.89 0.85 1smsA1 THR 75 H -0.09 0.08 0.17 -0.55 8.28 7.89 1smsA1 THR 75 HA -0.05 0.15 0.40 -0.75 4.39 4.13 1smsA1 THR 75 HB -0.03 -0.00 0.27 -0.04 4.32 4.52 1smsA1 THR 75 HG23 -0.06 0.07 0.16 -0.04 1.22 1.35 1smsA1 ASP 76 H -0.02 0.11 0.23 -0.55 8.40 8.18 1smsA1 ASP 76 HA -0.04 0.32 0.83 -0.75 4.63 4.99 1smsA1 ASP 76 HB2 0.00 -0.04 0.14 -0.04 2.71 2.77 1smsA1 ASP 76 HB3 0.01 0.03 0.12 -0.04 2.70 2.82 1smsA1 ASP 77 H 0.03 0.02 0.08 -0.55 8.40 7.98 1smsA1 ASP 77 HA 0.12 0.23 0.93 -0.75 4.63 5.15 1smsA1 ASP 77 HB2 0.09 0.09 0.08 -0.04 2.71 2.94 1smsA1 ASP 77 HB3 0.15 -0.01 -0.04 -0.04 2.70 2.76 1smsA1 GLN 78 H 0.09 0.19 0.07 -0.55 8.47 8.27 1smsA1 GLN 78 HA 0.58 0.01 0.37 -0.75 4.36 4.56 1smsA1 GLN 78 HB2 0.02 0.01 0.04 -0.04 2.15 2.18 1smsA1 GLN 78 HB3 0.15 0.08 0.06 -0.04 2.02 2.27 1smsA1 GLN 78 HG2 -0.40 0.14 0.23 -0.04 2.40 2.33 1smsA1 GLN 78 HG3 -0.06 -0.13 0.21 -0.04 2.39 2.36 1smsA1 GLN 78 HE21 -0.15 0.00 0.09 -0.04 6.97 6.87 1smsA1 GLN 78 HE22 -0.43 0.34 0.18 -0.04 7.69 7.74 1smsA1 LYS 79 H 0.06 -0.00 -0.84 -0.55 8.42 7.07 1smsA1 LYS 79 HA 0.06 0.08 0.21 -0.75 4.32 3.92 1smsA1 LYS 79 HB2 -0.14 0.23 -0.14 -0.04 1.87 1.77 1smsA1 LYS 79 HB3 0.02 0.12 -0.17 -0.04 1.79 1.73 1smsA1 LYS 79 HG2 -0.04 -0.02 -0.11 -0.04 1.46 1.24 1smsA1 LYS 79 HG3 -0.85 0.02 -0.05 -0.04 1.46 0.54 1smsA1 LYS 79 HD2 -0.16 0.07 0.08 -0.04 1.69 1.64 1smsA1 LYS 79 HD3 -0.06 -0.02 0.03 -0.04 1.68 1.58 1smsA1 LYS 79 HE2 -0.14 -0.03 0.03 -0.04 2.99 2.81 1smsA1 LYS 79 HE3 -0.23 -0.00 0.00 -0.04 2.99 2.72 1smsA1 THR 80 H 0.17 0.14 -0.06 -0.55 8.28 7.98 1smsA1 THR 80 HA 0.33 0.07 0.51 -0.75 4.39 4.55 1smsA1 THR 80 HB 0.13 -0.08 0.08 -0.04 4.32 4.41 1smsA1 THR 80 HG23 0.15 0.05 0.13 -0.04 1.22 1.50 1smsA1 TYR 81 H 0.33 1.35 -0.13 -0.55 8.29 9.29 1smsA1 TYR 81 HA 0.04 -0.03 0.36 -0.75 4.56 4.17 1smsA1 TYR 81 HB2 0.18 -0.12 -0.10 -0.04 3.06 2.99 1smsA1 TYR 81 HB3 0.21 0.22 0.17 -0.04 2.98 3.54 1smsA1 TYR 81 HD2 -0.13 0.02 -0.17 -0.04 7.15 6.84 1smsA1 TYR 81 HE2 -0.29 0.05 -0.26 -0.04 6.85 6.32 1smsA1 ILE 82 H 0.41 0.76 -0.08 -0.55 8.25 8.78 1smsA1 ILE 82 HA 0.16 -0.06 0.39 -0.75 4.18 3.91 1smsA1 ILE 82 HB 0.47 0.31 0.20 -0.04 1.89 2.82 1smsA1 ILE 82 HG12 0.25 -0.08 0.02 -0.04 1.49 1.63 1smsA1 ILE 82 HG13 0.39 0.01 0.05 -0.04 1.21 1.62 1smsA1 ILE 82 HG23 0.31 -0.01 -0.17 -0.04 0.93 1.01 1smsA1 ILE 82 HD13 0.21 0.00 -0.04 -0.04 0.88 1.01 1smsA1 GLY 83 H 0.32 0.48 -0.09 -0.55 8.43 8.59 1smsA1 GLY 83 HA2 -0.68 -0.00 0.25 -0.51 4.01 3.07 1smsA1 GLY 83 HA3 -0.30 0.10 0.27 -0.51 4.01 3.58 1smsA1 ASN 84 H -0.09 0.62 -0.33 -0.55 8.53 8.20 1smsA1 ASN 84 HA -0.24 -0.02 0.43 -0.75 4.76 4.17 1smsA1 ASN 84 HB2 -0.20 0.15 0.14 -0.04 2.88 2.93 1smsA1 ASN 84 HB3 -0.17 -0.11 0.00 -0.04 2.79 2.47 1smsA1 ASN 84 HD21 0.02 -0.07 -0.08 -0.04 7.03 6.85 1smsA1 ASN 84 HD22 -0.04 -0.05 -0.07 -0.04 7.74 7.53 1smsA1 LEU 85 H -0.23 0.66 -0.00 -0.55 8.37 8.25 1smsA1 LEU 85 HA -0.25 -0.06 0.46 -0.75 4.35 3.75 1smsA1 LEU 85 HB2 -0.31 0.05 0.14 -0.04 1.64 1.47 1smsA1 LEU 85 HB3 -0.11 0.18 0.32 -0.04 1.64 1.98 1smsA1 LEU 85 HG -0.02 0.00 -0.00 -0.04 1.64 1.58 1smsA1 LEU 85 HD13 -0.10 -0.01 -0.24 -0.04 0.93 0.54 1smsA1 LEU 85 HD23 -0.16 -0.03 0.02 -0.04 0.89 0.68 1smsA1 LEU 86 H -0.19 0.83 0.03 -0.55 8.37 8.49 1smsA1 LEU 86 HA -0.44 -0.04 0.28 -0.75 4.35 3.40 1smsA1 LEU 86 HB2 -0.28 0.14 -0.07 -0.04 1.64 1.39 1smsA1 LEU 86 HB3 -0.18 -0.05 0.07 -0.04 1.64 1.43 1smsA1 LEU 86 HG 0.04 0.05 -0.14 -0.04 1.64 1.55 1smsA1 LEU 86 HD13 0.11 0.01 -0.18 -0.04 0.93 0.82 1smsA1 LEU 86 HD23 0.07 -0.03 -0.04 -0.04 0.89 0.86 1smsA1 ALA 87 H -0.40 0.26 -1.10 -0.55 8.40 6.62 1smsA1 ALA 87 HA -0.63 0.14 0.94 -0.75 4.34 4.03 1smsA1 ALA 87 HB3 -1.39 0.03 -0.03 -0.04 1.41 -0.01 1smsA1 LEU 88 H -0.31 0.76 0.23 -0.55 8.37 8.51 1smsA1 LEU 88 HA -0.12 0.01 0.44 -0.75 4.35 3.92 1smsA1 LEU 88 HB2 -0.17 0.15 0.24 -0.04 1.64 1.82 1smsA1 LEU 88 HB3 -0.05 -0.10 0.15 -0.04 1.64 1.60 1smsA1 LEU 88 HG -0.15 0.13 0.09 -0.04 1.64 1.66 1smsA1 LEU 88 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.82 1smsA1 LEU 88 HD23 -0.02 -0.02 0.08 -0.04 0.89 0.88 1smsA1 SER 89 H -0.27 0.14 -0.86 -0.55 8.46 6.93 1smsA1 SER 89 HA -0.06 -0.00 0.80 -0.75 4.49 4.47 1smsA1 SER 89 HB2 -0.61 -0.02 0.04 -0.04 3.95 3.32 1smsA1 SER 89 HB3 -0.16 0.00 -0.01 -0.04 3.93 3.73 1smsA1 ILE 90 H -0.18 0.27 -0.06 -0.55 8.25 7.73 1smsA1 ILE 90 HA 0.13 0.01 0.25 -0.75 4.18 3.82 1smsA1 ILE 90 HB 0.11 -0.02 0.16 -0.04 1.89 2.10 1smsA1 ILE 90 HG12 0.21 0.02 -0.00 -0.04 1.49 1.68 1smsA1 ILE 90 HG13 0.13 -0.02 0.16 -0.04 1.21 1.45 1smsA1 ILE 90 HG23 0.06 0.02 0.12 -0.04 0.93 1.09 1smsA1 ILE 90 HD13 0.15 -0.00 0.02 -0.04 0.88 1.01 1smsA1 SER 91 H 0.04 -0.08 -0.94 -0.55 8.46 6.93 1smsA1 SER 91 HA 0.11 0.19 0.89 -0.75 4.49 4.93 1smsA1 SER 91 HB2 0.17 -0.05 0.02 -0.04 3.95 4.04 1smsA1 SER 91 HB3 0.34 0.05 -0.14 -0.04 3.93 4.13 1smsA1 SER 92 H 0.02 0.03 -0.22 -0.55 8.46 7.74 1smsA1 SER 92 HA 0.04 0.19 0.92 -0.75 4.49 4.89 1smsA1 SER 92 HB2 0.01 -0.08 0.07 -0.04 3.95 3.91 1smsA1 SER 92 HB3 -0.01 0.65 0.34 -0.04 3.93 4.87 1smsA1 ASP 93 H 0.01 0.41 0.34 -0.55 8.40 8.61 1smsA1 ASP 93 HA 0.05 0.06 0.47 -0.75 4.63 4.45 1smsA1 ASP 93 HB2 0.04 -0.07 0.23 -0.04 2.71 2.87 1smsA1 ASP 93 HB3 0.08 0.07 -0.01 -0.04 2.70 2.79 1smsA1 ASN 94 H 0.10 0.17 0.00 -0.55 8.53 8.26 1smsA1 ASN 94 HA 0.13 0.04 0.27 -0.75 4.76 4.44 1smsA1 ASN 94 HB2 0.19 -0.10 -0.21 -0.04 2.88 2.72 1smsA1 ASN 94 HB3 0.12 0.09 -0.24 -0.04 2.79 2.72 1smsA1 ASN 94 HD21 0.15 -0.02 -0.12 -0.04 7.03 7.00 1smsA1 ASN 94 HD22 0.47 -0.07 -0.15 -0.04 7.74 7.95 1smsA1 LEU 95 H 0.09 0.15 -0.82 -0.55 8.37 7.24 1smsA1 LEU 95 HA 0.06 0.08 0.45 -0.75 4.35 4.19 1smsA1 LEU 95 HB2 0.10 0.16 -0.12 -0.04 1.64 1.73 1smsA1 LEU 95 HB3 0.18 -0.02 -0.07 -0.04 1.64 1.69 1smsA1 LEU 95 HG 0.08 0.01 -0.14 -0.04 1.64 1.55 1smsA1 LEU 95 HD13 0.09 0.07 0.02 -0.04 0.93 1.08 1smsA1 LEU 95 HD23 0.12 -0.01 -0.02 -0.04 0.89 0.93 1smsA1 VAL 96 H 0.12 0.46 0.11 -0.55 8.24 8.38 1smsA1 VAL 96 HA 0.26 -0.01 0.38 -0.75 4.13 4.00 1smsA1 VAL 96 HB 0.10 0.07 0.11 -0.04 2.12 2.35 1smsA1 VAL 96 HG13 0.11 -0.02 -0.03 -0.04 0.97 0.98 1smsA1 VAL 96 HG23 0.06 0.02 0.09 -0.04 0.95 1.09 1smsA1 ASN 97 H 0.11 0.73 -0.51 -0.55 8.53 8.32 1smsA1 ASN 97 HA 0.16 -0.03 0.27 -0.75 4.76 4.41 1smsA1 ASN 97 HB2 0.09 0.08 -0.00 -0.04 2.88 3.01 1smsA1 ASN 97 HB3 0.08 -0.04 -0.11 -0.04 2.79 2.68 1smsA1 ASN 97 HD21 0.19 0.02 -0.14 -0.04 7.03 7.06 1smsA1 ASN 97 HD22 0.17 -0.02 -0.12 -0.04 7.74 7.73 1smsA1 LYS 98 H 0.00 0.48 -0.11 -0.55 8.42 8.24 1smsA1 LYS 98 HA -0.06 -0.03 0.36 -0.75 4.32 3.84 1smsA1 LYS 98 HB2 -0.29 0.06 0.08 -0.04 1.87 1.68 1smsA1 LYS 98 HB3 -0.19 -0.05 0.02 -0.04 1.79 1.52 1smsA1 LYS 98 HG2 -0.11 -0.10 -0.02 -0.04 1.46 1.20 1smsA1 LYS 98 HG3 -0.05 0.41 0.20 -0.04 1.46 1.97 1smsA1 LYS 98 HD2 -0.14 -0.01 0.00 -0.04 1.69 1.51 1smsA1 LYS 98 HD3 -0.14 -0.05 -0.05 -0.04 1.68 1.40 1smsA1 LYS 98 HE2 -0.09 -0.00 -0.35 -0.04 2.99 2.51 1smsA1 LYS 98 HE3 -0.03 0.04 -0.10 -0.04 2.99 2.87 1smsA1 TYR 99 H 0.01 0.39 -0.18 -0.55 8.29 7.96 1smsA1 TYR 99 HA -0.00 0.04 0.44 -0.75 4.56 4.27 1smsA1 TYR 99 HB2 0.01 0.08 0.14 -0.04 3.06 3.26 1smsA1 TYR 99 HB3 -0.00 -0.04 -0.02 -0.04 2.98 2.89 1smsA1 TYR 99 HD2 0.00 0.02 -0.08 -0.04 7.15 7.06 1smsA1 TYR 99 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 1smsA1 LEU 100 H 0.14 0.65 -0.06 -0.55 8.37 8.56 1smsA1 LEU 100 HA 0.04 -0.04 0.40 -0.75 4.35 4.00 1smsA1 LEU 100 HB2 0.09 0.20 0.13 -0.04 1.64 2.01 1smsA1 LEU 100 HB3 -0.26 -0.07 -0.02 -0.04 1.64 1.25 1smsA1 LEU 100 HG 0.12 0.28 0.10 -0.04 1.64 2.10 1smsA1 LEU 100 HD13 0.18 -0.02 -0.10 -0.04 0.93 0.95 1smsA1 LEU 100 HD23 0.06 -0.04 0.01 -0.04 0.89 0.88 1smsA1 ILE 101 H 0.06 0.47 -0.21 -0.55 8.25 8.02 1smsA1 ILE 101 HA 0.03 -0.01 0.34 -0.75 4.18 3.78 1smsA1 ILE 101 HB -0.00 0.17 0.07 -0.04 1.89 2.08 1smsA1 ILE 101 HG12 0.26 -0.06 -0.02 -0.04 1.49 1.62 1smsA1 ILE 101 HG13 0.19 0.20 0.07 -0.04 1.21 1.62 1smsA1 ILE 101 HG23 0.04 -0.04 -0.05 -0.04 0.93 0.84 1smsA1 ILE 101 HD13 -0.03 -0.04 -0.16 -0.04 0.88 0.61 1smsA1 GLU 102 H -0.00 0.40 -0.40 -0.55 8.60 8.04 1smsA1 GLU 102 HA -0.04 0.06 0.49 -0.75 4.29 4.04 1smsA1 GLU 102 HB2 0.02 0.13 0.14 -0.04 2.09 2.34 1smsA1 GLU 102 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.93 1smsA1 GLU 102 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.20 1smsA1 GLU 102 HG3 -0.05 0.25 0.09 -0.04 2.34 2.59 1smsA1 ASN 103 H -0.00 0.38 -0.05 -0.55 8.53 8.32 1smsA1 ASN 103 HA -0.06 0.03 0.38 -0.75 4.76 4.36 1smsA1 ASN 103 HB2 -0.04 0.12 0.25 -0.04 2.88 3.17 1smsA1 ASN 103 HB3 -0.16 -0.03 0.00 -0.04 2.79 2.56 1smsA1 ASN 103 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.90 1smsA1 ASN 103 HD22 -0.06 -0.03 -0.03 -0.04 7.74 7.57 1smsA1 PHE 104 H 0.09 0.55 0.01 -0.55 8.34 8.44 1smsA1 PHE 104 HA -0.01 -0.01 0.30 -0.75 4.62 4.15 1smsA1 PHE 104 HB2 -0.33 0.06 0.03 -0.04 3.15 2.87 1smsA1 PHE 104 HB3 -0.10 -0.01 -0.12 -0.04 3.06 2.79 1smsA1 PHE 104 HD2 -0.20 0.10 -0.03 -0.04 7.28 7.10 1smsA1 PHE 104 HE2 -0.26 -0.04 -0.18 -0.04 7.38 6.86 1smsA1 PHE 104 HZ -0.02 0.13 -0.17 -0.04 7.32 7.22 1smsA1 SER 105 H -0.29 0.45 -0.40 -0.55 8.46 7.68 1smsA1 SER 105 HA -0.16 -0.10 0.38 -0.75 4.49 3.86 1smsA1 SER 105 HB2 -0.22 0.05 0.16 -0.04 3.95 3.91 1smsA1 SER 105 HB3 -0.08 0.07 0.21 -0.04 3.93 4.09 1smsA1 ALA 106 H -0.05 0.69 -0.14 -0.55 8.40 8.35 1smsA1 ALA 106 HA -0.02 -0.00 0.39 -0.75 4.34 3.95 1smsA1 ALA 106 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.45 1smsA1 GLN 107 H -0.02 0.42 -0.12 -0.55 8.47 8.20 1smsA1 GLN 107 HA -0.05 -0.02 0.34 -0.75 4.36 3.87 1smsA1 GLN 107 HB2 0.18 0.09 0.07 -0.04 2.15 2.44 1smsA1 GLN 107 HB3 0.01 -0.12 0.02 -0.04 2.02 1.89 1smsA1 GLN 107 HG2 -0.08 -0.04 -0.03 -0.04 2.40 2.21 1smsA1 GLN 107 HG3 -0.12 0.28 -0.11 -0.04 2.39 2.40 1smsA1 GLN 107 HE21 -1.19 -0.05 -0.13 -0.04 6.97 5.55 1smsA1 GLN 107 HE22 -0.59 -0.04 -0.45 -0.04 7.69 6.56 1smsA1 LEU 108 H 0.13 0.47 -0.29 -0.55 8.37 8.14 1smsA1 LEU 108 HA 0.06 -0.05 0.55 -0.75 4.35 4.16 1smsA1 LEU 108 HB2 0.45 0.02 0.08 -0.04 1.64 2.16 1smsA1 LEU 108 HB3 0.27 0.10 0.17 -0.04 1.64 2.15 1smsA1 LEU 108 HG 0.12 -0.10 -0.01 -0.04 1.64 1.61 1smsA1 LEU 108 HD13 0.20 0.01 0.04 -0.04 0.93 1.13 1smsA1 LEU 108 HD23 0.39 -0.04 -0.07 -0.04 0.89 1.13 1smsA1 GLN 109 H -0.05 0.38 0.36 -0.55 8.47 8.62 1smsA1 GLN 109 HA -0.04 0.22 0.51 -0.75 4.36 4.30 1smsA1 GLN 109 HB2 -0.06 0.14 -0.12 -0.04 2.15 2.07 1smsA1 GLN 109 HB3 -0.04 -0.14 -0.10 -0.04 2.02 1.69 1smsA1 GLN 109 HG2 -0.09 0.16 0.17 -0.04 2.40 2.60 1smsA1 GLN 109 HG3 -0.06 -0.11 -0.43 -0.04 2.39 1.75 1smsA1 GLN 109 HE21 -0.05 0.01 -0.04 -0.04 6.97 6.85 1smsA1 GLN 109 HE22 -0.07 0.26 -0.04 -0.04 7.69 7.80 1smsA1 ASN 110 H -0.06 0.03 -0.15 -0.55 8.53 7.81 1smsA1 ASN 110 HA -0.08 0.27 0.84 -0.75 4.76 5.04 1smsA1 ASN 110 HB2 -0.42 0.03 0.06 -0.04 2.88 2.50 1smsA1 ASN 110 HB3 -0.31 0.04 0.10 -0.04 2.79 2.58 1smsA1 ASN 110 HD21 -0.07 -0.04 -0.11 -0.04 7.03 6.77 1smsA1 ASN 110 HD22 -0.16 0.15 0.01 -0.04 7.74 7.70 1smsA1 PRO 111 HA -0.02 0.28 0.18 -0.51 4.44 4.37 1smsA1 PRO 111 HB2 -0.01 -0.08 -0.31 -0.04 2.28 1.84 1smsA1 PRO 111 HB3 -0.02 0.09 -0.72 -0.04 2.02 1.33 1smsA1 PRO 111 HG2 -0.05 -0.32 0.09 -0.04 2.03 1.70 1smsA1 PRO 111 HG3 -0.03 0.07 -0.03 -0.04 2.03 2.00 1smsA1 PRO 111 HD2 -0.05 0.01 0.20 -0.04 3.68 3.80 1smsA1 PRO 111 HD3 -0.03 0.41 0.14 -0.04 3.65 4.13 1smsA1 GLU 112 H -0.02 0.16 -0.06 -0.55 8.60 8.13 1smsA1 GLU 112 HA 0.26 0.06 0.29 -0.75 4.29 4.15 1smsA1 GLU 112 HB2 0.12 -0.04 -0.06 -0.04 2.09 2.07 1smsA1 GLU 112 HB3 0.47 0.03 -0.05 -0.04 1.99 2.41 1smsA1 GLU 112 HG2 -0.38 0.06 0.03 -0.04 2.34 2.02 1smsA1 GLU 112 HG3 -0.17 -0.02 0.09 -0.04 2.34 2.19 1smsA1 GLY 113 H 0.05 0.09 -0.80 -0.55 8.43 7.23 1smsA1 GLY 113 HA2 0.29 0.02 0.44 -0.51 4.01 4.24 1smsA1 GLY 113 HA3 0.15 0.11 0.27 -0.51 4.01 4.03 1smsA1 LYS 114 H 0.12 0.57 0.14 -0.55 8.42 8.70 1smsA1 LYS 114 HA 0.34 -0.07 0.42 -0.75 4.32 4.26 1smsA1 LYS 114 HB2 0.07 -0.09 0.14 -0.04 1.87 1.94 1smsA1 LYS 114 HB3 0.12 0.22 0.15 -0.04 1.79 2.25 1smsA1 LYS 114 HG2 0.04 0.19 0.04 -0.04 1.46 1.69 1smsA1 LYS 114 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 1smsA1 LYS 114 HD2 -0.13 0.06 -0.04 -0.04 1.69 1.54 1smsA1 LYS 114 HD3 -0.15 -0.10 0.05 -0.04 1.68 1.43 1smsA1 LYS 114 HE2 -0.01 0.26 -0.01 -0.04 2.99 3.18 1smsA1 LYS 114 HE3 -0.09 -0.07 0.02 -0.04 2.99 2.81 1smsA1 SER 115 H 0.14 0.15 -1.42 -0.55 8.46 6.79 1smsA1 SER 115 HA 0.09 0.07 0.56 -0.75 4.49 4.46 1smsA1 SER 115 HB2 0.13 0.50 0.13 -0.04 3.95 4.67 1smsA1 SER 115 HB3 -0.37 -0.08 -0.03 -0.04 3.93 3.41 1smsA1 PHE 116 H 0.19 0.57 0.16 -0.55 8.34 8.70 1smsA1 PHE 116 HA 0.28 0.05 0.53 -0.75 4.62 4.72 1smsA1 PHE 116 HB2 -0.09 0.04 0.19 -0.04 3.15 3.25 1smsA1 PHE 116 HB3 -0.78 0.12 0.29 -0.04 3.06 2.65 1smsA1 PHE 116 HD2 -0.70 0.01 -0.17 -0.04 7.28 6.38 1smsA1 PHE 116 HE2 -0.13 0.02 -0.09 -0.04 7.38 7.15 1smsA1 PHE 116 HZ 0.30 -0.01 -0.21 -0.04 7.32 7.36 1smsA1 TYR 117 H -0.01 0.43 0.04 -0.55 8.29 8.20 1smsA1 TYR 117 HA -0.10 -0.03 0.33 -0.75 4.56 4.01 1smsA1 TYR 117 HB2 0.06 0.07 0.07 -0.04 3.06 3.22 1smsA1 TYR 117 HB3 0.04 0.05 -0.03 -0.04 2.98 3.01 1smsA1 TYR 117 HD2 0.09 -0.01 -0.03 -0.04 7.15 7.16 1smsA1 TYR 117 HE2 0.27 0.02 -0.13 -0.04 6.85 6.97 1smsA1 GLY 118 H 0.16 0.26 -0.80 -0.55 8.43 7.51 1smsA1 GLY 118 HA2 0.07 -0.02 0.31 -0.51 4.01 3.86 1smsA1 GLY 118 HA3 0.12 0.12 0.23 -0.51 4.01 3.98 1smsA1 PHE 119 H 0.13 0.62 -0.45 -0.55 8.34 8.09 1smsA1 PHE 119 HA -0.02 0.04 0.56 -0.75 4.62 4.45 1smsA1 PHE 119 HB2 0.03 0.06 0.15 -0.04 3.15 3.34 1smsA1 PHE 119 HB3 -0.33 0.03 0.16 -0.04 3.06 2.87 1smsA1 PHE 119 HD2 -0.08 -0.01 -0.12 -0.04 7.28 7.03 1smsA1 PHE 119 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 1smsA1 PHE 119 HZ 0.33 -0.02 0.01 -0.04 7.32 7.60 1smsA1 GLN 120 H -0.22 0.44 0.03 -0.55 8.47 8.17 1smsA1 GLN 120 HA -0.35 -0.02 0.32 -0.75 4.36 3.56 1smsA1 GLN 120 HB2 -0.60 0.03 0.06 -0.04 2.15 1.60 1smsA1 GLN 120 HB3 -0.22 0.08 0.14 -0.04 2.02 1.98 1smsA1 GLN 120 HG2 -0.54 -0.02 -0.15 -0.04 2.40 1.64 1smsA1 GLN 120 HG3 -2.02 -0.03 -0.03 -0.04 2.39 0.27 1smsA1 GLN 120 HE21 -0.13 0.02 -0.09 -0.04 6.97 6.73 1smsA1 GLN 120 HE22 -0.41 -0.00 -0.08 -0.04 7.69 7.16 1smsA1 ILE 121 H -0.13 0.55 -0.08 -0.55 8.25 8.05 1smsA1 ILE 121 HA -0.17 -0.03 0.29 -0.75 4.18 3.52 1smsA1 ILE 121 HB -0.11 -0.00 -0.17 -0.04 1.89 1.57 1smsA1 ILE 121 HG12 -0.04 0.22 0.04 -0.04 1.49 1.68 1smsA1 ILE 121 HG13 -0.07 0.02 -0.05 -0.04 1.21 1.07 1smsA1 ILE 121 HG23 -0.08 -0.02 0.01 -0.04 0.93 0.79 1smsA1 ILE 121 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 1smsA1 MET 122 H -0.19 0.33 -0.36 -0.55 8.47 7.71 1smsA1 MET 122 HA -0.18 -0.03 0.36 -0.75 4.52 3.91 1smsA1 MET 122 HB2 -0.17 0.12 0.18 -0.04 2.15 2.24 1smsA1 MET 122 HB3 -0.39 0.24 0.17 -0.04 2.03 2.01 1smsA1 MET 122 HG2 -0.17 -0.09 -0.04 -0.04 2.63 2.29 1smsA1 MET 122 HG3 -0.11 -0.04 0.06 -0.04 2.56 2.43 1smsA1 MET 122 HE3 -0.64 0.01 0.00 -0.04 2.10 1.44 1smsA1 MET 123 H -0.44 0.53 -0.21 -0.55 8.47 7.80 1smsA1 MET 123 HA -0.58 0.01 0.54 -0.75 4.52 3.73 1smsA1 MET 123 HB2 -0.40 0.17 0.16 -0.04 2.15 2.04 1smsA1 MET 123 HB3 -0.84 -0.09 -0.02 -0.04 2.03 1.04 1smsA1 MET 123 HG2 -0.73 0.14 -0.02 -0.04 2.63 1.98 1smsA1 MET 123 HG3 -0.08 -0.01 -0.05 -0.04 2.56 2.37 1smsA1 MET 123 HE3 -0.40 -0.01 0.02 -0.04 2.10 1.67 1smsA1 GLU 124 H -0.48 0.62 0.06 -0.55 8.60 8.25 1smsA1 GLU 124 HA -0.55 -0.06 0.33 -0.75 4.29 3.27 1smsA1 GLU 124 HB2 -0.21 0.17 0.11 -0.04 2.09 2.12 1smsA1 GLU 124 HB3 -0.11 -0.02 0.00 -0.04 1.99 1.82 1smsA1 GLU 124 HG2 -0.20 0.06 -0.07 -0.04 2.34 2.10 1smsA1 GLU 124 HG3 -0.07 -0.01 -0.16 -0.04 2.34 2.06 1smsA1 ASN 125 H -0.31 0.50 -0.63 -0.55 8.53 7.55 1smsA1 ASN 125 HA -0.13 0.01 0.53 -0.75 4.76 4.41 1smsA1 ASN 125 HB2 -0.16 0.02 0.07 -0.04 2.88 2.78 1smsA1 ASN 125 HB3 -0.19 0.30 0.19 -0.04 2.79 3.05 1smsA1 ASN 125 HD21 -0.08 -0.05 -0.03 -0.04 7.03 6.83 1smsA1 ASN 125 HD22 -0.11 0.06 -0.06 -0.04 7.74 7.58 1smsA1 ILE 126 H -0.37 0.42 0.10 -0.55 8.25 7.85 1smsA1 ILE 126 HA -0.20 -0.02 0.49 -0.75 4.18 3.69 1smsA1 ILE 126 HB -0.53 0.09 0.22 -0.04 1.89 1.63 1smsA1 ILE 126 HG12 -0.21 -0.11 0.08 -0.04 1.49 1.21 1smsA1 ILE 126 HG13 -0.27 0.34 0.20 -0.04 1.21 1.44 1smsA1 ILE 126 HG23 -0.46 -0.00 0.05 -0.04 0.93 0.48 1smsA1 ILE 126 HD13 -0.28 -0.02 0.04 -0.04 0.88 0.58 1smsA1 TYR 127 H -0.33 0.53 -0.22 -0.55 8.29 7.73 1smsA1 TYR 127 HA -0.38 0.05 0.50 -0.75 4.56 3.98 1smsA1 TYR 127 HB2 -0.17 0.10 0.05 -0.04 3.06 3.00 1smsA1 TYR 127 HB3 -0.35 -0.07 -0.02 -0.04 2.98 2.50 1smsA1 TYR 127 HD2 -0.29 -0.03 -0.17 -0.04 7.15 6.62 1smsA1 TYR 127 HE2 -0.21 0.03 -0.09 -0.04 6.85 6.54 1smsA1 SER 128 H -0.07 0.47 -0.23 -0.55 8.46 8.09 1smsA1 SER 128 HA 0.11 -0.06 0.35 -0.75 4.49 4.14 1smsA1 SER 128 HB2 -0.04 0.24 0.16 -0.04 3.95 4.27 1smsA1 SER 128 HB3 0.04 -0.06 0.06 -0.04 3.93 3.93 1smsA1 GLU 129 H -0.08 0.32 -0.46 -0.55 8.60 7.84 1smsA1 GLU 129 HA -0.01 0.05 0.47 -0.75 4.29 4.05 1smsA1 GLU 129 HB2 -0.05 0.03 0.06 -0.04 2.09 2.09 1smsA1 GLU 129 HB3 -0.08 0.14 0.09 -0.04 1.99 2.09 1smsA1 GLU 129 HG2 -0.03 -0.01 -0.25 -0.04 2.34 2.00 1smsA1 GLU 129 HG3 -0.02 -0.00 -0.03 -0.04 2.34 2.25 1smsA1 VAL 130 H -0.11 0.37 -0.21 -0.55 8.24 7.74 1smsA1 VAL 130 HA -0.00 0.06 0.46 -0.75 4.13 3.89 1smsA1 VAL 130 HB -0.21 0.18 0.21 -0.04 2.12 2.26 1smsA1 VAL 130 HG13 0.04 -0.03 -0.14 -0.04 0.97 0.80 1smsA1 VAL 130 HG23 0.08 0.03 0.07 -0.04 0.95 1.09 1smsA1 TYR 131 H -0.07 0.49 -0.24 -0.55 8.29 7.92 1smsA1 TYR 131 HA 0.01 0.02 0.52 -0.75 4.56 4.36 1smsA1 TYR 131 HB2 0.03 0.20 0.19 -0.04 3.06 3.44 1smsA1 TYR 131 HB3 0.01 0.05 0.09 -0.04 2.98 3.08 1smsA1 TYR 131 HD2 0.05 -0.01 -0.07 -0.04 7.15 7.07 1smsA1 TYR 131 HE2 0.07 -0.01 -0.11 -0.04 6.85 6.76 1smsA1 SER 132 H 0.11 0.61 0.04 -0.55 8.46 8.68 1smsA1 SER 132 HA 0.06 -0.00 0.44 -0.75 4.49 4.23 1smsA1 SER 132 HB2 0.03 0.06 0.13 -0.04 3.95 4.12 1smsA1 SER 132 HB3 0.03 -0.03 0.17 -0.04 3.93 4.05 1smsA1 MET 133 H 0.03 0.08 -1.45 -0.55 8.47 6.59 1smsA1 MET 133 HA -0.03 0.11 0.81 -0.75 4.52 4.65 1smsA1 MET 133 HB2 -0.00 0.21 0.25 -0.04 2.15 2.57 1smsA1 MET 133 HB3 -0.03 -0.09 0.02 -0.04 2.03 1.89 1smsA1 MET 133 HG2 -0.01 -0.06 0.01 -0.04 2.63 2.52 1smsA1 MET 133 HG3 -0.01 0.26 -0.09 -0.04 2.56 2.68 1smsA1 MET 133 HE3 0.03 0.02 0.09 -0.04 2.10 2.19 1smsA1 MET 134 H -0.03 0.41 0.14 -0.55 8.47 8.45 1smsA1 MET 134 HA -0.59 0.03 0.59 -0.75 4.52 3.80 1smsA1 MET 134 HB2 0.02 0.07 0.12 -0.04 2.15 2.31 1smsA1 MET 134 HB3 -0.13 -0.06 0.04 -0.04 2.03 1.84 1smsA1 MET 134 HG2 0.02 -0.09 -0.03 -0.04 2.63 2.49 1smsA1 MET 134 HG3 0.05 0.51 0.21 -0.04 2.56 3.30 1smsA1 MET 134 HE3 0.22 -0.01 -0.07 -0.04 2.10 2.20 1smsA1 VAL 135 H -0.06 0.54 -0.01 -0.55 8.24 8.16 1smsA1 VAL 135 HA -0.02 0.07 0.30 -0.75 4.13 3.73 1smsA1 VAL 135 HB 0.02 0.01 0.02 -0.04 2.12 2.12 1smsA1 VAL 135 HG13 0.07 0.01 -0.40 -0.04 0.97 0.61 1smsA1 VAL 135 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.76 1smsA1 ASP 136 H -0.05 0.21 -0.47 -0.55 8.40 7.54 1smsA1 ASP 136 HA 0.02 0.05 0.32 -0.75 4.63 4.27 1smsA1 ASP 136 HB2 -0.01 0.03 0.04 -0.04 2.71 2.74 1smsA1 ASP 136 HB3 -0.05 0.09 0.05 -0.04 2.70 2.76 1smsA1 ALA 137 H -0.21 0.35 -0.34 -0.55 8.40 7.65 1smsA1 ALA 137 HA -0.13 0.01 0.35 -0.75 4.34 3.81 1smsA1 ALA 137 HB3 -0.61 0.06 0.14 -0.04 1.41 0.95 1smsA1 PHE 138 H -0.61 0.56 -0.23 -0.55 8.34 7.52 1smsA1 PHE 138 HA -0.15 0.22 0.96 -0.75 4.62 4.90 1smsA1 PHE 138 HB2 -1.95 -0.00 0.23 -0.04 3.15 1.38 1smsA1 PHE 138 HB3 -0.48 -0.04 0.05 -0.04 3.06 2.55 1smsA1 PHE 138 HD2 -0.05 -0.03 -0.14 -0.04 7.28 7.02 1smsA1 PHE 138 HE2 0.04 -0.07 -0.11 -0.04 7.38 7.20 1smsA1 PHE 138 HZ 0.04 -0.06 -0.04 -0.04 7.32 7.23 1smsA1 PHE 139 H 0.13 0.16 -0.11 -0.55 8.34 7.96 1smsA1 PHE 139 HA 0.15 0.12 0.65 -0.75 4.62 4.78 1smsA1 PHE 139 HB2 0.05 0.22 -0.01 -0.04 3.15 3.38 1smsA1 PHE 139 HB3 0.10 -0.05 0.07 -0.04 3.06 3.14 1smsA1 PHE 139 HD2 0.17 0.00 -0.21 -0.04 7.28 7.20 1smsA1 PHE 139 HE2 0.22 -0.06 -0.05 -0.04 7.38 7.44 1smsA1 PHE 139 HZ 0.35 0.10 0.08 -0.04 7.32 7.81 1smsA1 LYS 140 H 0.09 0.14 0.09 -0.55 8.42 8.19 1smsA1 LYS 140 HA 0.06 0.09 0.46 -0.75 4.32 4.17 1smsA1 LYS 140 HB2 0.08 0.05 -0.34 -0.04 1.87 1.62 1smsA1 LYS 140 HB3 0.06 -0.03 -0.02 -0.04 1.79 1.76 1smsA1 LYS 140 HG2 0.05 0.03 0.01 -0.04 1.46 1.50 1smsA1 LYS 140 HG3 0.05 -0.02 -0.03 -0.04 1.46 1.42 1smsA1 LYS 140 HD2 0.03 -0.03 0.05 -0.04 1.69 1.70 1smsA1 LYS 140 HD3 0.03 0.04 0.12 -0.04 1.68 1.83 1smsA1 LYS 140 HE2 0.03 0.03 0.04 -0.04 2.99 3.05 1smsA1 LYS 140 HE3 0.03 -0.03 0.02 -0.04 2.99 2.97 1smsA1 ASP 141 H 0.15 1.07 0.23 -0.55 8.40 9.31 1smsA1 ASP 141 HA 0.06 0.15 0.57 -0.75 4.63 4.66 1smsA1 ASP 141 HB2 0.05 0.13 -0.30 -0.04 2.71 2.56 1smsA1 ASP 141 HB3 0.07 -0.09 0.05 -0.04 2.70 2.69 1smsA1 PRO 142 HA 0.08 0.07 0.34 -0.51 4.44 4.42 1smsA1 PRO 142 HB2 -0.07 0.02 0.01 -0.04 2.28 2.20 1smsA1 PRO 142 HB3 -0.17 0.05 0.08 -0.04 2.02 1.95 1smsA1 PRO 142 HG2 -0.03 0.05 0.07 -0.04 2.03 2.08 1smsA1 PRO 142 HG3 0.01 0.04 0.04 -0.04 2.03 2.07 1smsA1 PRO 142 HD2 0.01 0.10 0.21 -0.04 3.68 3.97 1smsA1 PRO 142 HD3 0.03 0.19 0.15 -0.04 3.65 3.98 1smsA1 LYS 143 H 0.03 -0.00 -0.49 -0.55 8.42 7.40 1smsA1 LYS 143 HA 0.02 0.13 0.49 -0.75 4.32 4.20 1smsA1 LYS 143 HB2 0.01 -0.02 0.06 -0.04 1.87 1.89 1smsA1 LYS 143 HB3 0.04 -0.05 0.05 -0.04 1.79 1.79 1smsA1 LYS 143 HG2 0.04 0.03 -0.22 -0.04 1.46 1.28 1smsA1 LYS 143 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 1smsA1 LYS 143 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.65 1smsA1 LYS 143 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1smsA1 LYS 143 HE2 0.01 0.01 0.00 -0.04 2.99 2.96 1smsA1 LYS 143 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1smsA1 ASN 144 H 0.10 0.18 -0.09 -0.55 8.53 8.17 1smsA1 ASN 144 HA 0.12 0.00 0.27 -0.75 4.76 4.40 1smsA1 ASN 144 HB2 0.13 -0.11 0.21 -0.04 2.88 3.06 1smsA1 ASN 144 HB3 0.24 0.20 0.21 -0.04 2.79 3.40 1smsA1 ASN 144 HD21 0.09 -0.04 0.05 -0.04 7.03 7.09 1smsA1 ASN 144 HD22 0.09 -0.04 0.04 -0.04 7.74 7.79 1smsA1 ILE 145 H 0.15 0.31 -0.89 -0.55 8.25 7.27 1smsA1 ILE 145 HA 0.16 0.23 1.13 -0.75 4.18 4.95 1smsA1 ILE 145 HB 0.36 0.13 0.04 -0.04 1.89 2.38 1smsA1 ILE 145 HG12 -0.05 0.03 -0.09 -0.04 1.49 1.34 1smsA1 ILE 145 HG13 0.07 0.03 -0.23 -0.04 1.21 1.04 1smsA1 ILE 145 HG23 -0.05 -0.12 -0.35 -0.04 0.93 0.37 1smsA1 ILE 145 HD13 -0.36 0.02 -0.10 -0.04 0.88 0.39 1smsA1 PRO 146 HA 0.07 0.15 0.37 -0.51 4.44 4.51 1smsA1 PRO 146 HB2 0.05 -0.26 0.21 -0.04 2.28 2.24 1smsA1 PRO 146 HB3 0.05 0.05 0.08 -0.04 2.02 2.16 1smsA1 PRO 146 HG2 0.09 0.01 0.10 -0.04 2.03 2.19 1smsA1 PRO 146 HG3 0.08 0.09 0.04 -0.04 2.03 2.20 1smsA1 PRO 146 HD2 0.10 0.03 0.19 -0.04 3.68 3.95 1smsA1 PRO 146 HD3 0.15 0.43 0.21 -0.04 3.65 4.40 1smsA1 LEU 147 H 0.02 0.15 0.03 -0.55 8.37 8.02 1smsA1 LEU 147 HA 0.01 0.03 0.25 -0.75 4.35 3.88 1smsA1 LEU 147 HB2 -0.04 0.03 0.10 -0.04 1.64 1.69 1smsA1 LEU 147 HB3 -0.09 0.03 -0.05 -0.04 1.64 1.50 1smsA1 LEU 147 HG -0.07 -0.05 -0.07 -0.04 1.64 1.41 1smsA1 LEU 147 HD13 -0.05 0.00 0.03 -0.04 0.93 0.87 1smsA1 LEU 147 HD23 -0.11 0.00 -0.00 -0.04 0.89 0.74 1smsA1 PHE 148 H 0.15 0.08 -1.25 -0.55 8.34 6.76 1smsA1 PHE 148 HA -0.03 -0.07 0.37 -0.75 4.62 4.13 1smsA1 PHE 148 HB2 -0.03 -0.10 -0.09 -0.04 3.15 2.89 1smsA1 PHE 148 HB3 -0.02 0.20 0.26 -0.04 3.06 3.47 1smsA1 PHE 148 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.18 1smsA1 PHE 148 HE2 -0.05 -0.02 -0.06 -0.04 7.38 7.20 1smsA1 PHE 148 HZ -0.04 -0.01 -0.06 -0.04 7.32 7.17 1smsA1 LYS 149 H 0.11 0.21 0.25 -0.55 8.42 8.43 1smsA1 LYS 149 HA 0.03 0.05 0.44 -0.75 4.32 4.08 1smsA1 LYS 149 HB2 0.05 0.17 -0.45 -0.04 1.87 1.60 1smsA1 LYS 149 HB3 0.02 -0.08 -0.12 -0.04 1.79 1.58 1smsA1 LYS 149 HG2 -0.01 -0.12 0.15 -0.04 1.46 1.44 1smsA1 LYS 149 HG3 -0.01 0.27 0.27 -0.04 1.46 1.95 1smsA1 LYS 149 HD2 0.02 0.08 0.00 -0.04 1.69 1.75 1smsA1 LYS 149 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.55 1smsA1 LYS 149 HE2 -0.01 -0.06 0.03 -0.04 2.99 2.92 1smsA1 LYS 149 HE3 -0.01 0.04 0.05 -0.04 2.99 3.03 1smsA1 GLU 150 H 0.04 0.32 0.08 -0.55 8.60 8.49 1smsA1 GLU 150 HA 0.00 0.22 0.91 -0.75 4.29 4.67 1smsA1 GLU 150 HB2 -0.01 0.03 0.18 -0.04 2.09 2.25 1smsA1 GLU 150 HB3 -0.00 0.06 -0.01 -0.04 1.99 2.00 1smsA1 GLU 150 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 1smsA1 GLU 150 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 1smsA1 ILE 151 H 0.03 0.16 -0.15 -0.55 8.25 7.75 1smsA1 ILE 151 HA -0.04 0.09 0.42 -0.75 4.18 3.90 1smsA1 ILE 151 HB 0.03 0.01 0.05 -0.04 1.89 1.94 1smsA1 ILE 151 HG12 0.00 0.05 -0.01 -0.04 1.49 1.49 1smsA1 ILE 151 HG13 0.10 -0.10 0.11 -0.04 1.21 1.28 1smsA1 ILE 151 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.80 1smsA1 ILE 151 HD13 0.13 0.01 -0.13 -0.04 0.88 0.86 1smsA1 ALA 152 H 0.00 0.15 -0.09 -0.55 8.40 7.92 1smsA1 ALA 152 HA -0.02 0.03 0.29 -0.75 4.34 3.89 1smsA1 ALA 152 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1smsA1 ASN 153 H -0.03 0.09 -1.23 -0.55 8.53 6.82 1smsA1 ASN 153 HA -0.04 0.17 0.85 -0.75 4.76 4.98 1smsA1 ASN 153 HB2 -0.03 0.03 0.10 -0.04 2.88 2.94 1smsA1 ASN 153 HB3 -0.03 -0.02 0.18 -0.04 2.79 2.88 1smsA1 ASN 153 HD21 -0.01 0.02 -0.08 -0.04 7.03 6.92 1smsA1 ASN 153 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.61 1smsA1 LEU 154 H -0.09 0.32 -0.19 -0.55 8.37 7.86 1smsA1 LEU 154 HA -0.13 0.25 0.95 -0.75 4.35 4.67 1smsA1 LEU 154 HB2 -0.14 0.20 0.25 -0.04 1.64 1.92 1smsA1 LEU 154 HB3 -0.24 -0.29 0.10 -0.04 1.64 1.17 1smsA1 LEU 154 HG -0.09 0.23 -0.04 -0.04 1.64 1.70 1smsA1 LEU 154 HD13 -0.10 -0.04 0.06 -0.04 0.93 0.80 1smsA1 LEU 154 HD23 -0.16 -0.01 0.10 -0.04 0.89 0.78 1smsA1 PRO 155 HA -0.38 0.10 0.38 -0.51 4.44 4.03 1smsA1 PRO 155 HB2 -0.28 -0.03 0.08 -0.04 2.28 2.01 1smsA1 PRO 155 HB3 -0.34 0.07 0.08 -0.04 2.02 1.79 1smsA1 PRO 155 HG2 -0.14 0.08 0.09 -0.04 2.03 2.02 1smsA1 PRO 155 HG3 -0.15 0.09 0.09 -0.04 2.03 2.02 1smsA1 PRO 155 HD2 -0.19 0.03 0.21 -0.04 3.68 3.70 1smsA1 PRO 155 HD3 -0.13 0.30 0.25 -0.04 3.65 4.03 1smsA1 GLU 156 H -0.37 0.09 -0.26 -0.55 8.60 7.52 1smsA1 GLU 156 HA -0.25 0.13 0.40 -0.75 4.29 3.81 1smsA1 GLU 156 HB2 -1.28 -0.02 0.05 -0.04 2.09 0.81 1smsA1 GLU 156 HB3 -1.10 0.11 0.01 -0.04 1.99 0.97 1smsA1 GLU 156 HG2 -0.53 0.03 -0.27 -0.04 2.34 1.53 1smsA1 GLU 156 HG3 -0.36 -0.00 -0.04 -0.04 2.34 1.90 1smsA1 VAL 157 H -0.31 0.12 -0.01 -0.55 8.24 7.48 1smsA1 VAL 157 HA -0.03 0.04 0.43 -0.75 4.13 3.82 1smsA1 VAL 157 HB -0.03 -0.01 0.08 -0.04 2.12 2.11 1smsA1 VAL 157 HG13 -0.14 -0.03 0.12 -0.04 0.97 0.88 1smsA1 VAL 157 HG23 -0.06 -0.00 -0.19 -0.04 0.95 0.66 1smsA1 LYS 158 H -0.12 0.58 -0.16 -0.55 8.42 8.17 1smsA1 LYS 158 HA -0.01 0.02 0.40 -0.75 4.32 3.98 1smsA1 LYS 158 HB2 -0.08 0.16 0.06 -0.04 1.87 1.97 1smsA1 LYS 158 HB3 -0.04 0.06 0.05 -0.04 1.79 1.82 1smsA1 LYS 158 HG2 0.03 -0.06 -0.01 -0.04 1.46 1.38 1smsA1 LYS 158 HG3 -0.01 0.07 0.07 -0.04 1.46 1.55 1smsA1 LYS 158 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 1smsA1 LYS 158 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1smsA1 LYS 158 HE2 -0.07 -0.00 -0.17 -0.04 2.99 2.70 1smsA1 LYS 158 HE3 -0.05 -0.04 -0.11 -0.04 2.99 2.75 1smsA1 HIS 159 H -0.00 0.63 -0.04 -0.55 8.41 8.45 1smsA1 HIS 159 HA 0.01 -0.01 0.41 -0.75 4.63 4.29 1smsA1 HIS 159 HB2 -0.04 0.06 0.19 -0.04 3.26 3.43 1smsA1 HIS 159 HB3 0.02 -0.07 0.05 -0.04 3.20 3.16 1smsA1 HIS 159 HD2 -0.02 -0.06 -0.07 -0.04 6.97 6.77 1smsA1 HIS 159 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 1smsA1 LYS 160 H 0.03 0.33 -0.59 -0.55 8.42 7.63 1smsA1 LYS 160 HA -0.04 0.04 0.53 -0.75 4.32 4.08 1smsA1 LYS 160 HB2 -0.15 -0.01 0.08 -0.04 1.87 1.75 1smsA1 LYS 160 HB3 -0.05 0.21 0.31 -0.04 1.79 2.21 1smsA1 LYS 160 HG2 -0.12 -0.01 -0.11 -0.04 1.46 1.18 1smsA1 LYS 160 HG3 -0.38 -0.07 -0.14 -0.04 1.46 0.83 1smsA1 LYS 160 HD2 -0.16 -0.04 -0.00 -0.04 1.69 1.45 1smsA1 LYS 160 HD3 -0.36 0.00 -0.04 -0.04 1.68 1.24 1smsA1 LYS 160 HE2 -2.50 -0.00 -0.02 -0.04 2.99 0.43 1smsA1 LYS 160 HE3 -0.53 0.04 -0.04 -0.04 2.99 2.42 1smsA1 ALA 161 H 0.01 0.66 0.14 -0.55 8.40 8.66 1smsA1 ALA 161 HA 0.04 -0.04 0.37 -0.75 4.34 3.96 1smsA1 ALA 161 HB3 0.01 0.04 0.13 -0.04 1.41 1.56 1smsA1 ALA 162 H 0.06 0.46 -0.36 -0.55 8.40 8.02 1smsA1 ALA 162 HA -0.00 0.01 0.37 -0.75 4.34 3.97 1smsA1 ALA 162 HB3 0.01 0.04 0.03 -0.04 1.41 1.46 1smsA1 PHE 163 H 0.24 0.50 -0.30 -0.55 8.34 8.22 1smsA1 PHE 163 HA 0.13 -0.01 0.35 -0.75 4.62 4.34 1smsA1 PHE 163 HB2 0.22 0.05 0.16 -0.04 3.15 3.54 1smsA1 PHE 163 HB3 0.19 0.17 0.17 -0.04 3.06 3.55 1smsA1 PHE 163 HD2 0.36 0.00 -0.17 -0.04 7.28 7.44 1smsA1 PHE 163 HE2 0.05 0.04 -0.01 -0.04 7.38 7.42 1smsA1 PHE 163 HZ -0.35 -0.02 -0.04 -0.04 7.32 6.87 1smsA1 ILE 164 H 0.23 0.34 -0.18 -0.55 8.25 8.10 1smsA1 ILE 164 HA 0.21 0.03 0.50 -0.75 4.18 4.16 1smsA1 ILE 164 HB 0.10 0.12 0.17 -0.04 1.89 2.24 1smsA1 ILE 164 HG12 0.15 -0.00 -0.02 -0.04 1.49 1.58 1smsA1 ILE 164 HG13 0.31 -0.02 -0.03 -0.04 1.21 1.43 1smsA1 ILE 164 HG23 0.10 -0.01 -0.10 -0.04 0.93 0.88 1smsA1 ILE 164 HD13 0.21 -0.03 -0.13 -0.04 0.88 0.89 1smsA1 GLU 165 H 0.03 0.70 0.07 -0.55 8.60 8.86 1smsA1 GLU 165 HA -0.02 0.14 0.37 -0.75 4.29 4.03 1smsA1 GLU 165 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 1smsA1 GLU 165 HB3 -0.04 0.03 0.03 -0.04 1.99 1.97 1smsA1 GLU 165 HG2 -0.03 -0.07 0.00 -0.04 2.34 2.20 1smsA1 GLU 165 HG3 -0.04 0.08 0.13 -0.04 2.34 2.46 1smsA1 ARG 166 H -0.13 0.17 -0.82 -0.55 8.46 7.14 1smsA1 ARG 166 HA -0.30 0.02 0.52 -0.75 4.34 3.82 1smsA1 ARG 166 HB2 -0.37 0.09 0.04 -0.04 1.90 1.62 1smsA1 ARG 166 HB3 -0.56 0.07 0.11 -0.04 1.80 1.39 1smsA1 ARG 166 HG2 -2.12 0.01 -0.19 -0.04 1.67 -0.67 1smsA1 ARG 166 HG3 -1.22 -0.11 -0.00 -0.04 1.67 0.29 1smsA1 ARG 166 HD2 -0.89 0.02 -0.06 -0.04 3.22 2.24 1smsA1 ARG 166 HD3 -1.01 -0.10 -0.04 -0.04 3.22 2.03 1smsA1 TRP 167 H -0.09 0.28 -0.10 -0.55 7.97 7.51 1smsA1 TRP 167 HA -0.08 0.19 0.96 -0.75 4.62 4.94 1smsA1 TRP 167 HB2 -0.44 0.05 0.10 -0.04 3.23 2.89 1smsA1 TRP 167 HB3 -0.18 -0.09 -0.01 -0.04 3.23 2.91 1smsA1 TRP 167 HD1 -1.96 0.18 0.08 -0.04 7.22 5.49 1smsA1 TRP 167 HE1 -0.29 -0.03 -0.03 -0.04 10.20 9.80 1smsA1 TRP 167 HE3 -0.00 -0.01 0.03 -0.04 7.59 7.56 1smsA1 TRP 167 HZ2 -0.07 -0.04 -0.11 -0.04 7.44 7.18 1smsA1 TRP 167 HZ3 0.13 -0.05 0.00 -0.04 7.13 7.17 1smsA1 TRP 167 HH2 0.25 -0.06 -0.03 -0.04 7.19 7.32 1smsA1 ILE 168 H 0.09 0.68 0.08 -0.55 8.25 8.55 1smsA1 ILE 168 HA 0.09 0.11 0.82 -0.75 4.18 4.45 1smsA1 ILE 168 HB 0.11 -0.05 0.20 -0.04 1.89 2.10 1smsA1 ILE 168 HG12 0.30 0.06 -0.03 -0.04 1.49 1.78 1smsA1 ILE 168 HG13 0.23 -0.04 -0.07 -0.04 1.21 1.29 1smsA1 ILE 168 HG23 0.03 0.00 -0.05 -0.04 0.93 0.87 1smsA1 ILE 168 HD13 0.28 -0.02 -0.04 -0.04 0.88 1.06 1smsA1 SER 169 H 0.03 0.06 -0.02 -0.55 8.46 7.98 1smsA1 SER 169 HA -0.03 0.01 0.33 -0.75 4.49 4.04 1smsA1 SER 169 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.93 1smsA1 SER 169 HB3 -0.02 0.01 0.06 -0.04 3.93 3.94 1smsA1 ASN 170 H -0.02 0.42 0.28 -0.55 8.53 8.67 1smsA1 ASN 170 HA -0.03 -0.02 0.47 -0.75 4.76 4.44 1smsA1 ASN 170 HB2 -0.05 0.37 -0.47 -0.04 2.88 2.70 1smsA1 ASN 170 HB3 -0.01 0.05 -0.44 -0.04 2.79 2.35 1smsA1 ASN 170 HD21 -0.04 -0.15 -0.01 -0.04 7.03 6.79 1smsA1 ASN 170 HD22 -0.09 0.18 0.02 -0.04 7.74 7.81 1smsA1 ASP 171 H -0.02 0.13 0.08 -0.55 8.40 8.04 1smsA1 ASP 171 HA -0.01 0.10 0.46 -0.75 4.63 4.42 1smsA1 ASP 171 HB2 -0.02 0.01 0.11 -0.04 2.71 2.77 1smsA1 ASP 171 HB3 -0.01 -0.04 0.13 -0.04 2.70 2.74 1smsA1 ASP 172 H -0.01 0.05 -0.18 -0.55 8.40 7.71 1smsA1 ASP 172 HA 0.01 0.12 0.54 -0.75 4.63 4.54 1smsA1 ASP 172 HB2 -0.02 -0.05 0.08 -0.04 2.71 2.68 1smsA1 ASP 172 HB3 -0.03 0.02 0.15 -0.04 2.70 2.80 1smsA1 SER 173 H 0.02 0.54 -0.12 -0.55 8.46 8.36 1smsA1 SER 173 HA 0.08 0.11 0.82 -0.75 4.49 4.75 1smsA1 SER 173 HB2 0.10 -0.08 0.08 -0.04 3.95 4.02 1smsA1 SER 173 HB3 0.06 0.08 -0.23 -0.04 3.93 3.79 1smsA1 LEU 174 H 0.13 0.20 0.19 -0.55 8.37 8.34 1smsA1 LEU 174 HA 0.10 0.24 0.98 -0.75 4.35 4.91 1smsA1 LEU 174 HB2 0.12 -0.03 0.12 -0.04 1.64 1.81 1smsA1 LEU 174 HB3 0.12 -0.04 0.00 -0.04 1.64 1.69 1smsA1 LEU 174 HG 0.07 0.05 -0.25 -0.04 1.64 1.48 1smsA1 LEU 174 HD13 0.07 0.02 0.01 -0.04 0.93 1.00 1smsA1 LEU 174 HD23 0.06 0.03 -0.00 -0.04 0.89 0.94 1smsA1 TYR 175 H 0.22 0.25 0.13 -0.55 8.29 8.34 1smsA1 TYR 175 HA 0.06 0.08 0.32 -0.75 4.56 4.27 1smsA1 TYR 175 HB2 0.04 0.08 0.16 -0.04 3.06 3.31 1smsA1 TYR 175 HB3 0.08 -0.08 0.14 -0.04 2.98 3.09 1smsA1 TYR 175 HD2 0.05 -0.02 -0.06 -0.04 7.15 7.08 1smsA1 TYR 175 HE2 0.11 0.02 -0.12 -0.04 6.85 6.82 1smsA1 ALA 176 H 0.26 0.13 -0.09 -0.55 8.40 8.15 1smsA1 ALA 176 HA 0.26 0.09 0.36 -0.75 4.34 4.29 1smsA1 ALA 176 HB3 0.24 0.02 0.06 -0.04 1.41 1.69 1smsA1 GLU 177 H 0.16 0.15 -0.34 -0.55 8.60 8.02 1smsA1 GLU 177 HA 0.06 0.04 0.49 -0.75 4.29 4.12 1smsA1 GLU 177 HB2 0.17 0.08 0.32 -0.04 2.09 2.61 1smsA1 GLU 177 HB3 0.22 0.04 0.07 -0.04 1.99 2.28 1smsA1 GLU 177 HG2 0.11 0.00 0.02 -0.04 2.34 2.43 1smsA1 GLU 177 HG3 0.13 -0.06 0.04 -0.04 2.34 2.41 1smsA1 ARG 178 H 0.13 0.46 0.09 -0.55 8.46 8.59 1smsA1 ARG 178 HA 0.21 0.04 0.32 -0.75 4.34 4.16 1smsA1 ARG 178 HB2 0.02 0.03 0.06 -0.04 1.90 1.97 1smsA1 ARG 178 HB3 0.09 -0.10 0.01 -0.04 1.80 1.76 1smsA1 ARG 178 HG2 0.12 0.50 0.35 -0.04 1.67 2.60 1smsA1 ARG 178 HG3 0.09 -0.11 -0.03 -0.04 1.67 1.58 1smsA1 ARG 178 HD2 -0.12 -0.16 -0.05 -0.04 3.22 2.84 1smsA1 ARG 178 HD3 -0.01 0.26 -0.00 -0.04 3.22 3.43 1smsA1 LEU 179 H 0.11 0.80 -0.31 -0.55 8.37 8.43 1smsA1 LEU 179 HA 0.39 -0.05 0.37 -0.75 4.35 4.31 1smsA1 LEU 179 HB2 -0.14 0.04 -0.02 -0.04 1.64 1.48 1smsA1 LEU 179 HB3 0.26 0.15 0.09 -0.04 1.64 2.10 1smsA1 LEU 179 HG 0.22 0.21 0.09 -0.04 1.64 2.12 1smsA1 LEU 179 HD13 0.25 -0.04 -0.00 -0.04 0.93 1.10 1smsA1 LEU 179 HD23 0.04 -0.05 -0.11 -0.04 0.89 0.73 1smsA1 VAL 180 H 0.07 0.51 -0.05 -0.55 8.24 8.22 1smsA1 VAL 180 HA -0.18 0.06 0.40 -0.75 4.13 3.64 1smsA1 VAL 180 HB -0.26 0.07 0.28 -0.04 2.12 2.16 1smsA1 VAL 180 HG13 -0.78 -0.02 -0.09 -0.04 0.97 0.04 1smsA1 VAL 180 HG23 -0.39 0.12 0.14 -0.04 0.95 0.78 1smsA1 ALA 181 H -0.08 0.54 0.01 -0.55 8.40 8.32 1smsA1 ALA 181 HA -0.00 -0.03 0.35 -0.75 4.34 3.90 1smsA1 ALA 181 HB3 0.02 0.03 0.03 -0.04 1.41 1.44 1smsA1 PHE 182 H 0.31 0.74 -0.17 -0.55 8.34 8.67 1smsA1 PHE 182 HA 0.08 -0.08 0.32 -0.75 4.62 4.18 1smsA1 PHE 182 HB2 -0.15 0.13 0.11 -0.04 3.15 3.19 1smsA1 PHE 182 HB3 -0.23 0.17 0.08 -0.04 3.06 3.03 1smsA1 PHE 182 HD2 -0.64 -0.01 -0.01 -0.04 7.28 6.57 1smsA1 PHE 182 HE2 -0.12 -0.01 -0.09 -0.04 7.38 7.12 1smsA1 PHE 182 HZ -0.06 -0.02 -0.13 -0.04 7.32 7.06 1smsA1 ALA 183 H 0.11 0.58 -0.35 -0.55 8.40 8.20 1smsA1 ALA 183 HA -0.05 -0.06 0.48 -0.75 4.34 3.96 1smsA1 ALA 183 HB3 0.22 0.06 0.12 -0.04 1.41 1.77 1smsA1 ALA 184 H -0.03 0.51 -0.06 -0.55 8.40 8.28 1smsA1 ALA 184 HA -0.17 -0.06 0.43 -0.75 4.34 3.79 1smsA1 ALA 184 HB3 -0.18 0.01 0.09 -0.04 1.41 1.29 1smsA1 LYS 185 H 0.17 0.90 0.05 -0.55 8.42 8.99 1smsA1 LYS 185 HA 0.50 -0.12 0.32 -0.75 4.32 4.27 1smsA1 LYS 185 HB2 0.50 -0.04 -0.01 -0.04 1.87 2.27 1smsA1 LYS 185 HB3 0.39 0.14 0.05 -0.04 1.79 2.33 1smsA1 LYS 185 HG2 0.39 -0.03 0.01 -0.04 1.46 1.79 1smsA1 LYS 185 HG3 0.34 -0.08 -0.05 -0.04 1.46 1.64 1smsA1 LYS 185 HD2 0.25 -0.07 -0.12 -0.04 1.69 1.70 1smsA1 LYS 185 HD3 0.43 -0.01 -0.10 -0.04 1.68 1.96 1smsA1 LYS 185 HE2 0.21 0.18 -0.43 -0.04 2.99 2.90 1smsA1 LYS 185 HE3 0.22 -0.00 -0.41 -0.04 2.99 2.75 1smsA1 GLU 186 H 0.03 0.44 -0.36 -0.55 8.60 8.16 1smsA1 GLU 186 HA 0.13 0.03 0.56 -0.75 4.29 4.26 1smsA1 GLU 186 HB2 -0.17 -0.01 0.05 -0.04 2.09 1.93 1smsA1 GLU 186 HB3 -0.04 0.03 0.13 -0.04 1.99 2.07 1smsA1 GLU 186 HG2 0.11 -0.15 -0.02 -0.04 2.34 2.25 1smsA1 GLU 186 HG3 0.15 0.15 -0.04 -0.04 2.34 2.56 1smsA1 GLY 187 H 0.00 0.59 0.04 -0.55 8.43 8.52 1smsA1 GLY 187 HA2 0.08 0.08 0.48 -0.51 4.01 4.14 1smsA1 GLY 187 HA3 0.01 -0.02 0.30 -0.51 4.01 3.79 1smsA1 ILE 188 H -0.14 0.49 0.13 -0.55 8.25 8.18 1smsA1 ILE 188 HA -0.14 0.02 0.54 -0.75 4.18 3.84 1smsA1 ILE 188 HB -0.50 0.09 0.12 -0.04 1.89 1.56 1smsA1 ILE 188 HG12 -0.19 -0.06 -0.06 -0.04 1.49 1.14 1smsA1 ILE 188 HG13 -0.17 0.02 -0.01 -0.04 1.21 1.01 1smsA1 ILE 188 HG23 -0.35 -0.04 -0.25 -0.04 0.93 0.24 1smsA1 ILE 188 HD13 -0.24 -0.00 0.02 -0.04 0.88 0.62 1smsA1 PHE 189 H -0.42 0.28 -0.03 -0.55 8.34 7.62 1smsA1 PHE 189 HA -0.18 -0.13 0.36 -0.75 4.62 3.92 1smsA1 PHE 189 HB2 -0.07 0.44 0.15 -0.04 3.15 3.64 1smsA1 PHE 189 HB3 -0.14 -0.09 0.00 -0.04 3.06 2.79 1smsA1 PHE 189 HD2 -0.11 -0.03 0.04 -0.04 7.28 7.14 1smsA1 PHE 189 HE2 -0.26 -0.02 -0.06 -0.04 7.38 7.00 1smsA1 PHE 189 HZ -0.88 0.02 -0.03 -0.04 7.32 6.39 1smsA1 GLN 190 H -0.09 0.01 0.22 -0.55 8.47 8.07 1smsA1 GLN 190 HA -0.20 -0.18 0.37 -0.75 4.36 3.60 1smsA1 GLN 190 HB2 -0.12 0.58 0.13 -0.04 2.15 2.69 1smsA1 GLN 190 HB3 -0.48 -0.11 0.17 -0.04 2.02 1.56 1smsA1 GLN 190 HG2 -0.25 -0.11 0.01 -0.04 2.40 2.00 1smsA1 GLN 190 HG3 -0.12 0.01 -0.29 -0.04 2.39 1.95 1smsA1 GLN 190 HE21 0.12 -0.08 -0.06 -0.04 6.97 6.91 1smsA1 GLN 190 HE22 0.07 0.23 -0.09 -0.04 7.69 7.87 1smsA1 ALA 191 H -0.05 0.52 -0.02 -0.55 8.40 8.30 1smsA1 ALA 191 HA 0.07 0.17 0.38 -0.75 4.34 4.20 1smsA1 ALA 191 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1smsA1 GLY 192 H 0.09 0.01 -0.35 -0.55 8.43 7.63 1smsA1 GLY 192 HA2 -0.07 0.09 0.43 -0.51 4.01 3.95 1smsA1 GLY 192 HA3 -0.24 0.04 0.21 -0.51 4.01 3.51 1smsA1 ASN 193 H 0.02 0.06 -0.09 -0.55 8.53 7.97 1smsA1 ASN 193 HA -0.02 -0.03 0.29 -0.75 4.76 4.24 1smsA1 ASN 193 HB2 -0.53 0.22 0.06 -0.04 2.88 2.59 1smsA1 ASN 193 HB3 -0.11 0.00 -0.02 -0.04 2.79 2.61 1smsA1 ASN 193 HD21 -0.19 -0.01 0.01 -0.04 7.03 6.80 1smsA1 ASN 193 HD22 -0.14 0.03 -0.02 -0.04 7.74 7.58 1smsA1 TYR 194 H -0.42 0.35 -0.49 -0.55 8.29 7.18 1smsA1 TYR 194 HA -0.31 0.01 0.34 -0.75 4.56 3.85 1smsA1 TYR 194 HB2 0.08 0.06 0.07 -0.04 3.06 3.24 1smsA1 TYR 194 HB3 -0.51 0.03 -0.03 -0.04 2.98 2.44 1smsA1 TYR 194 HD2 -0.01 -0.04 -0.08 -0.04 7.15 6.97 1smsA1 TYR 194 HE2 0.04 0.03 -0.09 -0.04 6.85 6.79 1smsA1 ALA 195 H 0.27 0.41 -0.00 -0.55 8.40 8.53 1smsA1 ALA 195 HA 0.90 -0.01 0.34 -0.75 4.34 4.81 1smsA1 ALA 195 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.48 1smsA1 SER 196 H -0.00 0.76 -0.42 -0.55 8.46 8.25 1smsA1 SER 196 HA 0.05 -0.05 0.28 -0.75 4.49 4.01 1smsA1 SER 196 HB2 0.03 0.16 0.15 -0.04 3.95 4.24 1smsA1 SER 196 HB3 -0.21 -0.08 -0.05 -0.04 3.93 3.55 1smsA1 MET 197 H 0.10 0.52 0.11 -0.55 8.47 8.66 1smsA1 MET 197 HA 0.24 -0.11 0.27 -0.75 4.52 4.16 1smsA1 MET 197 HB2 0.04 0.08 0.04 -0.04 2.15 2.27 1smsA1 MET 197 HB3 0.12 -0.04 -0.02 -0.04 2.03 2.05 1smsA1 MET 197 HG2 0.10 0.20 0.11 -0.04 2.63 3.00 1smsA1 MET 197 HG3 0.12 -0.04 -0.03 -0.04 2.56 2.57 1smsA1 MET 197 HE3 0.11 -0.00 -0.12 -0.04 2.10 2.04 1smsA1 PHE 198 H 0.16 0.89 -0.49 -0.55 8.34 8.34 1smsA1 PHE 198 HA -0.00 -0.04 0.31 -0.75 4.62 4.14 1smsA1 PHE 198 HB2 0.13 0.16 0.08 -0.04 3.15 3.48 1smsA1 PHE 198 HB3 -0.13 -0.05 -0.01 -0.04 3.06 2.84 1smsA1 PHE 198 HD2 -0.19 -0.05 -0.12 -0.04 7.28 6.88 1smsA1 PHE 198 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.21 1smsA1 PHE 198 HZ -0.11 0.07 -0.01 -0.04 7.32 7.23 1smsA1 TRP 199 H 0.43 0.48 0.10 -0.55 7.97 8.44 1smsA1 TRP 199 HA 0.01 -0.07 0.36 -0.75 4.62 4.16 1smsA1 TRP 199 HB2 -0.08 -0.06 0.17 -0.04 3.23 3.22 1smsA1 TRP 199 HB3 0.04 0.15 0.25 -0.04 3.23 3.63 1smsA1 TRP 199 HD1 -0.05 -0.04 0.03 -0.04 7.22 7.11 1smsA1 TRP 199 HE1 -0.05 -0.03 0.01 -0.04 10.20 10.08 1smsA1 TRP 199 HE3 0.17 -0.03 -0.08 -0.04 7.59 7.60 1smsA1 TRP 199 HZ2 -0.13 0.01 0.03 -0.04 7.44 7.31 1smsA1 TRP 199 HZ3 -0.99 -0.07 -0.09 -0.04 7.13 5.94 1smsA1 TRP 199 HH2 -0.39 0.02 0.02 -0.04 7.19 6.79 1smsA1 LEU 200 H 0.58 0.41 -0.23 -0.55 8.37 8.59 1smsA1 LEU 200 HA -0.60 -0.05 0.26 -0.75 4.35 3.21 1smsA1 LEU 200 HB2 0.58 -0.08 -0.04 -0.04 1.64 2.06 1smsA1 LEU 200 HB3 0.22 -0.03 0.15 -0.04 1.64 1.93 1smsA1 LEU 200 HG -0.01 0.06 -0.15 -0.04 1.64 1.50 1smsA1 LEU 200 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1smsA1 LEU 200 HD23 0.26 -0.03 -0.05 -0.04 0.89 1.04 1smsA1 THR 201 H 0.07 0.09 0.05 -0.55 8.28 7.95 1smsA1 THR 201 HA -0.03 -0.15 0.20 -0.75 4.39 3.65 1smsA1 THR 201 HB 0.02 0.00 0.04 -0.04 4.32 4.34 1smsA1 THR 201 HG23 0.09 -0.03 -0.04 -0.04 1.22 1.19 1smsA1 ASP 202 H -0.04 0.63 -0.66 -0.55 8.40 7.78 1smsA1 ASP 202 HA -0.08 -0.21 0.36 -0.75 4.63 3.94 1smsA1 ASP 202 HB2 -0.07 -0.03 -0.03 -0.04 2.71 2.54 1smsA1 ASP 202 HB3 -0.20 0.54 0.29 -0.04 2.70 3.28 1smsA1 LYS 203 H -0.08 0.06 0.17 -0.55 8.42 8.01 1smsA1 LYS 203 HA -0.07 -0.06 0.47 -0.75 4.32 3.91 1smsA1 LYS 203 HB2 -0.12 0.32 0.47 -0.04 1.87 2.50 1smsA1 LYS 203 HB3 -0.08 -0.06 0.11 -0.04 1.79 1.71 1smsA1 LYS 203 HG2 -0.08 -0.05 0.01 -0.04 1.46 1.30 1smsA1 LYS 203 HG3 -0.10 0.03 -0.30 -0.04 1.46 1.04 1smsA1 LYS 203 HD2 -0.07 -0.04 -0.01 -0.04 1.69 1.53 1smsA1 LYS 203 HD3 -0.09 0.04 0.01 -0.04 1.68 1.59 1smsA1 LYS 203 HE2 -0.07 0.02 0.01 -0.04 2.99 2.91 1smsA1 LYS 203 HE3 -0.06 -0.03 0.01 -0.04 2.99 2.88 1smsA1 LYS 204 H -0.11 0.34 0.10 -0.55 8.42 8.20 1smsA1 LYS 204 HA -0.05 0.21 1.00 -0.75 4.32 4.72 1smsA1 LYS 204 HB2 -0.08 0.01 0.12 -0.04 1.87 1.88 1smsA1 LYS 204 HB3 -0.06 -0.06 0.25 -0.04 1.79 1.89 1smsA1 LYS 204 HG2 -0.05 0.10 0.00 -0.04 1.46 1.48 1smsA1 LYS 204 HG3 -0.06 -0.04 -0.21 -0.04 1.46 1.12 1smsA1 LYS 204 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 1smsA1 LYS 204 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 1smsA1 LYS 204 HE2 -0.04 -0.00 0.08 -0.04 2.99 2.99 1smsA1 LYS 204 HE3 -0.03 0.01 0.04 -0.04 2.99 2.97 1smsA1 ILE 205 H -0.06 0.61 -0.07 -0.55 8.25 8.17 1smsA1 ILE 205 HA -0.04 0.10 0.99 -0.75 4.18 4.47 1smsA1 ILE 205 HB -0.07 -0.03 -0.20 -0.04 1.89 1.55 1smsA1 ILE 205 HG12 -0.13 0.02 -0.38 -0.04 1.49 0.96 1smsA1 ILE 205 HG13 -0.15 0.07 -0.33 -0.04 1.21 0.76 1smsA1 ILE 205 HG23 -0.06 -0.03 -0.05 -0.04 0.93 0.76 1smsA1 ILE 205 HD13 -0.28 0.04 -0.19 -0.04 0.88 0.40 1smsA1 MET 206 H 0.00 0.09 0.09 -0.55 8.47 8.10 1smsA1 MET 206 HA 0.04 0.02 0.44 -0.75 4.52 4.26 1smsA1 MET 206 HB2 0.05 0.03 -0.01 -0.04 2.15 2.18 1smsA1 MET 206 HB3 0.09 -0.11 0.08 -0.04 2.03 2.06 1smsA1 MET 206 HG2 0.06 0.11 0.06 -0.04 2.63 2.82 1smsA1 MET 206 HG3 0.02 -0.03 -0.01 -0.04 2.56 2.50 1smsA1 MET 206 HE3 0.05 0.02 -0.14 -0.04 2.10 1.99 1smsA1 PRO 207 HA 0.00 0.16 0.41 -0.51 4.44 4.50 1smsA1 PRO 207 HB2 0.01 -0.07 0.17 -0.04 2.28 2.35 1smsA1 PRO 207 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 1smsA1 PRO 207 HG2 0.00 0.07 0.06 -0.04 2.03 2.12 1smsA1 PRO 207 HG3 -0.01 0.13 -0.02 -0.04 2.03 2.08 1smsA1 PRO 207 HD2 0.03 0.09 0.22 -0.04 3.68 3.98 1smsA1 PRO 207 HD3 0.01 0.10 -0.12 -0.04 3.65 3.60 1smsA1 GLY 208 H 0.04 0.19 0.04 -0.55 8.43 8.15 1smsA1 GLY 208 HA2 0.01 0.07 0.42 -0.51 4.01 4.00 1smsA1 GLY 208 HA3 0.06 0.11 0.27 -0.51 4.01 3.93 1smsA1 LEU 209 H 0.11 0.09 -0.31 -0.55 8.37 7.71 1smsA1 LEU 209 HA 0.12 -0.03 0.30 -0.75 4.35 3.99 1smsA1 LEU 209 HB2 0.21 -0.06 0.04 -0.04 1.64 1.79 1smsA1 LEU 209 HB3 0.11 0.29 0.08 -0.04 1.64 2.07 1smsA1 LEU 209 HG 0.12 0.07 -0.24 -0.04 1.64 1.55 1smsA1 LEU 209 HD13 0.19 -0.03 -0.01 -0.04 0.93 1.04 1smsA1 LEU 209 HD23 0.14 -0.00 -0.04 -0.04 0.89 0.95 1smsA1 ALA 210 H 0.04 0.41 -0.13 -0.55 8.40 8.18 1smsA1 ALA 210 HA 0.06 0.00 0.33 -0.75 4.34 3.99 1smsA1 ALA 210 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1smsA1 MET 211 H -0.02 0.55 -0.17 -0.55 8.47 8.28 1smsA1 MET 211 HA -0.12 0.02 0.47 -0.75 4.52 4.14 1smsA1 MET 211 HB2 -0.08 -0.00 0.12 -0.04 2.15 2.14 1smsA1 MET 211 HB3 -0.10 0.04 0.27 -0.04 2.03 2.21 1smsA1 MET 211 HG2 -0.37 -0.06 -0.13 -0.04 2.63 2.04 1smsA1 MET 211 HG3 -0.20 -0.03 0.03 -0.04 2.56 2.31 1smsA1 MET 211 HE3 -0.10 -0.03 0.03 -0.04 2.10 1.97 1smsA1 ALA 212 H -0.06 0.54 0.11 -0.55 8.40 8.44 1smsA1 ALA 212 HA -0.15 -0.03 0.31 -0.75 4.34 3.72 1smsA1 ALA 212 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 1smsA1 ASN 213 H -0.00 0.63 -0.33 -0.55 8.53 8.29 1smsA1 ASN 213 HA -0.07 -0.08 0.34 -0.75 4.76 4.19 1smsA1 ASN 213 HB2 0.03 -0.08 -0.01 -0.04 2.88 2.78 1smsA1 ASN 213 HB3 0.02 0.17 0.00 -0.04 2.79 2.94 1smsA1 ASN 213 HD21 -1.40 -0.02 -0.16 -0.04 7.03 5.41 1smsA1 ASN 213 HD22 0.10 0.11 -0.22 -0.04 7.74 7.69 1smsA1 ARG 214 H -0.04 0.49 -0.16 -0.55 8.46 8.20 1smsA1 ARG 214 HA 0.18 -0.04 0.38 -0.75 4.34 4.12 1smsA1 ARG 214 HB2 -0.01 0.31 0.28 -0.04 1.90 2.45 1smsA1 ARG 214 HB3 -0.13 -0.03 0.21 -0.04 1.80 1.80 1smsA1 ARG 214 HG2 -0.07 -0.04 -0.05 -0.04 1.67 1.47 1smsA1 ARG 214 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.61 1smsA1 ARG 214 HD2 -0.11 -0.02 -0.02 -0.04 3.22 3.02 1smsA1 ARG 214 HD3 -0.09 -0.06 -0.03 -0.04 3.22 3.00 1smsA1 ASN 215 H -0.28 0.70 -0.16 -0.55 8.53 8.24 1smsA1 ASN 215 HA -0.26 0.02 0.40 -0.75 4.76 4.17 1smsA1 ASN 215 HB2 -0.69 0.00 0.15 -0.04 2.88 2.30 1smsA1 ASN 215 HB3 -0.69 -0.03 0.00 -0.04 2.79 2.03 1smsA1 ASN 215 HD21 -0.92 -0.01 -0.11 -0.04 7.03 5.95 1smsA1 ASN 215 HD22 -1.68 -0.05 -0.17 -0.04 7.74 5.79 1smsA1 ILE 216 H -0.05 0.34 0.09 -0.55 8.25 8.08 1smsA1 ILE 216 HA -0.29 -0.08 0.30 -0.75 4.18 3.35 1smsA1 ILE 216 HB -0.15 0.09 0.07 -0.04 1.89 1.86 1smsA1 ILE 216 HG12 -0.96 -0.08 0.03 -0.04 1.49 0.44 1smsA1 ILE 216 HG13 -0.03 0.14 0.11 -0.04 1.21 1.39 1smsA1 ILE 216 HG23 -0.09 -0.01 -0.22 -0.04 0.93 0.57 1smsA1 ILE 216 HD13 -0.20 -0.03 -0.08 -0.04 0.88 0.52 1smsA1 CYS 217 H -0.33 0.46 -0.35 -0.55 8.50 7.73 1smsA1 CYS 217 HA -0.73 -0.07 0.32 -0.75 4.58 3.35 1smsA1 CYS 217 HB2 -1.02 -0.13 0.08 -0.04 2.97 1.86 1smsA1 CYS 217 HB3 -0.26 0.25 0.11 -0.04 2.97 3.04 1smsA1 ARG 218 H -0.12 0.66 -0.02 -0.55 8.46 8.42 1smsA1 ARG 218 HA -0.03 0.12 0.46 -0.75 4.34 4.14 1smsA1 ARG 218 HB2 -0.05 0.09 0.22 -0.04 1.90 2.12 1smsA1 ARG 218 HB3 -0.08 0.04 0.34 -0.04 1.80 2.06 1smsA1 ARG 218 HG2 -0.03 -0.07 -0.24 -0.04 1.67 1.28 1smsA1 ARG 218 HG3 -0.02 -0.05 -0.00 -0.04 1.67 1.56 1smsA1 ARG 218 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1smsA1 ARG 218 HD3 -0.07 -0.00 -0.00 -0.04 3.22 3.11 1smsA1 ASP 219 H -0.05 0.27 -0.06 -0.55 8.40 8.01 1smsA1 ASP 219 HA -0.20 -0.04 0.34 -0.75 4.63 3.98 1smsA1 ASP 219 HB2 -0.01 0.09 0.04 -0.04 2.71 2.79 1smsA1 ASP 219 HB3 -0.24 -0.06 -0.03 -0.04 2.70 2.33 1smsA1 ARG 220 H -0.14 0.74 -0.18 -0.55 8.46 8.33 1smsA1 ARG 220 HA 0.03 -0.13 0.33 -0.75 4.34 3.82 1smsA1 ARG 220 HB2 0.01 0.21 0.05 -0.04 1.90 2.12 1smsA1 ARG 220 HB3 0.16 0.08 -0.01 -0.04 1.80 1.99 1smsA1 ARG 220 HG2 0.43 -0.11 0.02 -0.04 1.67 1.96 1smsA1 ARG 220 HG3 0.26 -0.01 -0.02 -0.04 1.67 1.86 1smsA1 ARG 220 HD2 0.35 0.00 -0.08 -0.04 3.22 3.46 1smsA1 ARG 220 HD3 0.28 0.17 0.01 -0.04 3.22 3.64 1smsA1 GLY 221 H -0.08 0.99 -0.44 -0.55 8.43 8.35 1smsA1 GLY 221 HA2 0.05 0.00 0.57 -0.51 4.01 4.12 1smsA1 GLY 221 HA3 0.02 0.09 0.37 -0.51 4.01 3.98 1smsA1 ALA 222 H -0.08 0.46 0.05 -0.55 8.40 8.28 1smsA1 ALA 222 HA 0.08 -0.00 0.44 -0.75 4.34 4.10 1smsA1 ALA 222 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 1smsA1 TYR 223 H -0.06 0.65 -0.03 -0.55 8.29 8.30 1smsA1 TYR 223 HA 0.42 -0.04 0.30 -0.75 4.56 4.49 1smsA1 TYR 223 HB2 0.09 0.17 0.11 -0.04 3.06 3.39 1smsA1 TYR 223 HB3 0.07 -0.03 -0.04 -0.04 2.98 2.94 1smsA1 TYR 223 HD2 0.20 -0.01 -0.06 -0.04 7.15 7.23 1smsA1 TYR 223 HE2 0.09 -0.01 -0.10 -0.04 6.85 6.79 1smsA1 THR 224 H 0.17 0.58 -0.18 -0.55 8.28 8.30 1smsA1 THR 224 HA 0.00 -0.04 0.31 -0.75 4.39 3.91 1smsA1 THR 224 HB 0.05 0.11 0.06 -0.04 4.32 4.50 1smsA1 THR 224 HG23 0.03 -0.01 0.03 -0.04 1.22 1.23 1smsA1 ASP 225 H 0.08 0.44 -0.47 -0.55 8.40 7.90 1smsA1 ASP 225 HA -0.03 -0.02 0.40 -0.75 4.63 4.23 1smsA1 ASP 225 HB2 0.07 0.39 0.28 -0.04 2.71 3.40 1smsA1 ASP 225 HB3 -0.01 -0.15 0.05 -0.04 2.70 2.54 1smsA1 PHE 226 H 0.16 0.68 -0.05 -0.55 8.34 8.58 1smsA1 PHE 226 HA -0.26 -0.08 0.37 -0.75 4.62 3.89 1smsA1 PHE 226 HB2 -0.46 0.06 0.13 -0.04 3.15 2.84 1smsA1 PHE 226 HB3 -0.20 0.04 0.03 -0.04 3.06 2.89 1smsA1 PHE 226 HD2 -0.89 0.03 -0.14 -0.04 7.28 6.23 1smsA1 PHE 226 HE2 -0.41 0.05 -0.00 -0.04 7.38 6.97 1smsA1 PHE 226 HZ -0.22 -0.05 0.05 -0.04 7.32 7.06 1smsA1 SER 227 H 0.08 0.45 -0.19 -0.55 8.46 8.25 1smsA1 SER 227 HA 0.15 -0.04 0.37 -0.75 4.49 4.22 1smsA1 SER 227 HB2 0.01 0.23 0.14 -0.04 3.95 4.30 1smsA1 SER 227 HB3 0.10 0.09 0.06 -0.04 3.93 4.14 1smsA1 CYS 228 H -0.09 0.46 -0.41 -0.55 8.50 7.91 1smsA1 CYS 228 HA -0.34 0.09 0.65 -0.75 4.58 4.22 1smsA1 CYS 228 HB2 -0.18 0.20 0.30 -0.04 2.97 3.25 1smsA1 CYS 228 HB3 -0.25 -0.03 0.05 -0.04 2.97 2.70 1smsA1 LEU 229 H -0.18 0.80 0.22 -0.55 8.37 8.67 1smsA1 LEU 229 HA -0.08 -0.00 0.34 -0.75 4.35 3.85 1smsA1 LEU 229 HB2 -0.24 0.01 0.05 -0.04 1.64 1.42 1smsA1 LEU 229 HB3 -0.60 0.09 0.12 -0.04 1.64 1.21 1smsA1 LEU 229 HG -0.46 -0.02 -0.17 -0.04 1.64 0.94 1smsA1 LEU 229 HD13 0.03 -0.02 0.03 -0.04 0.93 0.92 1smsA1 LEU 229 HD23 -0.45 -0.04 -0.20 -0.04 0.89 0.16 1smsA1 LEU 230 H -0.15 0.36 -0.73 -0.55 8.37 7.30 1smsA1 LEU 230 HA -0.34 0.01 0.66 -0.75 4.35 3.92 1smsA1 LEU 230 HB2 0.05 0.15 0.09 -0.04 1.64 1.89 1smsA1 LEU 230 HB3 0.15 -0.05 -0.06 -0.04 1.64 1.64 1smsA1 LEU 230 HG -0.36 -0.02 -0.08 -0.04 1.64 1.14 1smsA1 LEU 230 HD13 0.47 -0.01 -0.11 -0.04 0.93 1.25 1smsA1 LEU 230 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 1smsA1 PHE 231 H 0.14 0.36 -0.09 -0.55 8.34 8.20 1smsA1 PHE 231 HA 0.09 -0.11 0.37 -0.75 4.62 4.21 1smsA1 PHE 231 HB2 0.05 0.14 0.28 -0.04 3.15 3.59 1smsA1 PHE 231 HB3 -0.18 0.11 0.30 -0.04 3.06 3.24 1smsA1 PHE 231 HD2 0.04 -0.00 0.03 -0.04 7.28 7.31 1smsA1 PHE 231 HE2 0.15 0.02 0.01 -0.04 7.38 7.52 1smsA1 PHE 231 HZ 0.15 0.01 0.05 -0.04 7.32 7.49 1smsA1 ALA 232 H 0.10 0.65 -0.24 -0.55 8.40 8.37 1smsA1 ALA 232 HA -0.08 0.08 0.39 -0.75 4.34 3.98 1smsA1 ALA 232 HB3 0.05 -0.01 0.01 -0.04 1.41 1.41 1smsA1 HIS 233 H 0.22 0.58 -0.47 -0.55 8.41 8.19 1smsA1 HIS 233 HA -0.01 0.08 0.63 -0.75 4.63 4.57 1smsA1 HIS 233 HB2 0.04 0.20 0.15 -0.04 3.26 3.60 1smsA1 HIS 233 HB3 0.05 -0.16 0.05 -0.04 3.20 3.11 1smsA1 HIS 233 HD2 0.18 -0.08 0.03 -0.04 6.97 7.06 1smsA1 HIS 233 HE1 -0.05 -0.10 0.06 -0.04 7.75 7.61 1smsA1 LEU 234 H -0.01 0.33 -0.14 -0.55 8.37 8.00 1smsA1 LEU 234 HA 0.05 -0.10 0.44 -0.75 4.35 3.98 1smsA1 LEU 234 HB2 -0.15 0.17 -0.01 -0.04 1.64 1.61 1smsA1 LEU 234 HB3 0.02 -0.08 -0.06 -0.04 1.64 1.48 1smsA1 LEU 234 HG 0.20 -0.08 -0.03 -0.04 1.64 1.68 1smsA1 LEU 234 HD13 0.08 0.02 0.02 -0.04 0.93 1.00 1smsA1 LEU 234 HD23 0.31 -0.02 -0.02 -0.04 0.89 1.12 1smsA1 ARG 235 H 0.01 -0.00 0.15 -0.55 8.46 8.06 1smsA1 ARG 235 HA -0.02 0.16 0.49 -0.75 4.34 4.22 1smsA1 ARG 235 HB2 0.00 -0.12 0.21 -0.04 1.90 1.95 1smsA1 ARG 235 HB3 -0.00 0.01 0.03 -0.04 1.80 1.80 1smsA1 ARG 235 HG2 -0.01 0.03 0.07 -0.04 1.67 1.73 1smsA1 ARG 235 HG3 0.01 -0.01 0.14 -0.04 1.67 1.77 1smsA1 ARG 235 HD2 0.00 0.07 0.11 -0.04 3.22 3.37 1smsA1 ARG 235 HD3 -0.00 -0.02 0.06 -0.04 3.22 3.22 1smsA1 THR 236 H 0.00 0.04 0.03 -0.55 8.28 7.81 1smsA1 THR 236 HA 0.01 0.09 0.55 -0.75 4.39 4.28 1smsA1 THR 236 HB 0.02 -0.05 0.13 -0.04 4.32 4.38 1smsA1 THR 236 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 1smsA1 LYS 237 H 0.00 0.18 0.17 -0.55 8.42 8.23 1smsA1 LYS 237 HA -0.01 0.11 0.51 -0.75 4.32 4.17 1smsA1 LYS 237 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 1smsA1 LYS 237 HB3 0.10 0.09 -0.05 -0.04 1.79 1.89 1smsA1 LYS 237 HG2 -0.04 0.03 0.01 -0.04 1.46 1.41 1smsA1 LYS 237 HG3 -0.37 -0.02 0.02 -0.04 1.46 1.05 1smsA1 LYS 237 HD2 -0.17 -0.16 -0.44 -0.04 1.69 0.88 1smsA1 LYS 237 HD3 -0.09 -0.00 -0.00 -0.04 1.68 1.55 1smsA1 LYS 237 HE2 -0.59 0.10 0.02 -0.04 2.99 2.47 1smsA1 LYS 237 HE3 -0.19 0.17 -0.01 -0.04 2.99 2.92 1smsA1 PRO 238 HA 0.09 0.01 0.57 -0.51 4.44 4.60 1smsA1 PRO 238 HB2 0.08 -0.00 -0.07 -0.04 2.28 2.24 1smsA1 PRO 238 HB3 0.14 -0.06 0.01 -0.04 2.02 2.06 1smsA1 PRO 238 HG2 0.27 0.08 0.05 -0.04 2.03 2.39 1smsA1 PRO 238 HG3 0.34 0.07 -0.05 -0.04 2.03 2.34 1smsA1 PRO 238 HD2 0.34 0.20 0.18 -0.04 3.68 4.36 1smsA1 PRO 238 HD3 0.25 0.06 0.11 -0.04 3.65 4.03 1smsA1 ASN 239 H 0.08 0.08 0.15 -0.55 8.53 8.30 1smsA1 ASN 239 HA 0.11 0.16 0.41 -0.75 4.76 4.68 1smsA1 ASN 239 HB2 0.23 0.08 0.18 -0.04 2.88 3.32 1smsA1 ASN 239 HB3 0.08 -0.10 0.17 -0.04 2.79 2.90 1smsA1 ASN 239 HD21 0.34 0.04 0.03 -0.04 7.03 7.40 1smsA1 ASN 239 HD22 0.57 0.04 0.05 -0.04 7.74 8.36 1smsA1 PRO 240 HA 0.06 0.19 0.45 -0.51 4.44 4.63 1smsA1 PRO 240 HB2 0.07 -0.07 0.08 -0.04 2.28 2.32 1smsA1 PRO 240 HB3 0.06 0.08 0.17 -0.04 2.02 2.29 1smsA1 PRO 240 HG2 0.07 0.00 0.13 -0.04 2.03 2.20 1smsA1 PRO 240 HG3 0.09 0.24 0.19 -0.04 2.03 2.51 1smsA1 PRO 240 HD2 0.10 0.01 0.24 -0.04 3.68 3.98 1smsA1 PRO 240 HD3 0.09 0.18 0.22 -0.04 3.65 4.10 1smsA1 LYS 241 H 0.12 0.05 -0.49 -0.55 8.42 7.55 1smsA1 LYS 241 HA 0.10 0.07 0.37 -0.75 4.32 4.10 1smsA1 LYS 241 HB2 0.28 -0.03 0.06 -0.04 1.87 2.14 1smsA1 LYS 241 HB3 0.20 0.03 -0.05 -0.04 1.79 1.93 1smsA1 LYS 241 HG2 0.41 0.03 -0.00 -0.04 1.46 1.86 1smsA1 LYS 241 HG3 0.22 -0.00 0.03 -0.04 1.46 1.67 1smsA1 LYS 241 HD2 0.19 0.00 0.02 -0.04 1.69 1.86 1smsA1 LYS 241 HD3 0.16 0.03 0.00 -0.04 1.68 1.83 1smsA1 LYS 241 HE2 0.11 -0.12 -0.09 -0.04 2.99 2.85 1smsA1 LYS 241 HE3 0.10 0.04 -0.02 -0.04 2.99 3.07 1smsA1 ILE 242 H -0.06 0.23 -0.10 -0.55 8.25 7.77 1smsA1 ILE 242 HA 0.29 -0.01 0.34 -0.75 4.18 4.04 1smsA1 ILE 242 HB -0.05 0.13 0.00 -0.04 1.89 1.93 1smsA1 ILE 242 HG12 -0.48 0.01 -0.00 -0.04 1.49 0.97 1smsA1 ILE 242 HG13 -0.74 -0.07 0.05 -0.04 1.21 0.41 1smsA1 ILE 242 HG23 0.09 0.00 -0.13 -0.04 0.93 0.85 1smsA1 ILE 242 HD13 -0.30 -0.01 0.03 -0.04 0.88 0.56 1smsA1 ILE 243 H -0.03 0.37 -0.39 -0.55 8.25 7.65 1smsA1 ILE 243 HA -0.25 -0.02 0.31 -0.75 4.18 3.47 1smsA1 ILE 243 HB -0.08 0.16 0.09 -0.04 1.89 2.02 1smsA1 ILE 243 HG12 0.01 -0.16 -0.08 -0.04 1.49 1.21 1smsA1 ILE 243 HG13 0.03 -0.01 -0.20 -0.04 1.21 0.99 1smsA1 ILE 243 HG23 -0.31 0.00 -0.04 -0.04 0.93 0.54 1smsA1 ILE 243 HD13 0.17 0.07 0.03 -0.04 0.88 1.10 1smsA1 GLU 244 H -0.09 0.47 -0.33 -0.55 8.60 8.10 1smsA1 GLU 244 HA -0.21 0.02 0.39 -0.75 4.29 3.73 1smsA1 GLU 244 HB2 -0.10 0.08 0.11 -0.04 2.09 2.14 1smsA1 GLU 244 HB3 -0.10 0.08 0.24 -0.04 1.99 2.17 1smsA1 GLU 244 HG2 -0.37 -0.06 -0.16 -0.04 2.34 1.71 1smsA1 GLU 244 HG3 -0.36 -0.06 -0.04 -0.04 2.34 1.83 1smsA1 LYS 245 H -0.14 0.41 0.09 -0.55 8.42 8.21 1smsA1 LYS 245 HA -0.20 -0.05 0.31 -0.75 4.32 3.63 1smsA1 LYS 245 HB2 -0.21 0.09 0.10 -0.04 1.87 1.81 1smsA1 LYS 245 HB3 -0.10 -0.01 -0.05 -0.04 1.79 1.59 1smsA1 LYS 245 HG2 -0.32 -0.04 0.06 -0.04 1.46 1.12 1smsA1 LYS 245 HG3 -0.67 0.03 0.02 -0.04 1.46 0.80 1smsA1 LYS 245 HD2 -1.21 -0.01 -0.01 -0.04 1.69 0.43 1smsA1 LYS 245 HD3 -1.47 0.02 -0.01 -0.04 1.68 0.18 1smsA1 LYS 245 HE2 -0.19 -0.01 -0.00 -0.04 2.99 2.74 1smsA1 LYS 245 HE3 -0.18 -0.00 -0.01 -0.04 2.99 2.75 1smsA1 ILE 246 H -0.42 0.45 -0.54 -0.55 8.25 7.19 1smsA1 ILE 246 HA -0.72 -0.04 0.37 -0.75 4.18 3.04 1smsA1 ILE 246 HB -0.51 0.22 0.16 -0.04 1.89 1.72 1smsA1 ILE 246 HG12 -2.51 -0.09 0.02 -0.04 1.49 -1.13 1smsA1 ILE 246 HG13 -0.78 0.41 0.07 -0.04 1.21 0.88 1smsA1 ILE 246 HG23 -0.54 -0.04 -0.09 -0.04 0.93 0.22 1smsA1 ILE 246 HD13 -0.52 -0.04 0.02 -0.04 0.88 0.30 1smsA1 ILE 247 H -0.32 0.49 0.12 -0.55 8.25 7.99 1smsA1 ILE 247 HA -0.26 -0.05 0.35 -0.75 4.18 3.47 1smsA1 ILE 247 HB -0.21 0.08 0.11 -0.04 1.89 1.82 1smsA1 ILE 247 HG12 -0.25 0.05 -0.07 -0.04 1.49 1.18 1smsA1 ILE 247 HG13 -0.29 -0.08 -0.00 -0.04 1.21 0.79 1smsA1 ILE 247 HG23 -0.10 -0.01 -0.10 -0.04 0.93 0.67 1smsA1 ILE 247 HD13 -0.49 -0.01 0.05 -0.04 0.88 0.39 1smsA1 THR 248 H -0.20 0.75 -0.31 -0.55 8.28 7.96 1smsA1 THR 248 HA 0.00 -0.05 0.33 -0.75 4.39 3.92 1smsA1 THR 248 HB -0.15 0.09 0.07 -0.04 4.32 4.30 1smsA1 THR 248 HG23 -0.12 -0.02 -0.10 -0.04 1.22 0.93 1smsA1 GLU 249 H -0.03 1.12 0.07 -0.55 8.60 9.22 1smsA1 GLU 249 HA 0.06 -0.08 0.35 -0.75 4.29 3.87 1smsA1 GLU 249 HB2 0.40 0.23 0.24 -0.04 2.09 2.93 1smsA1 GLU 249 HB3 0.48 -0.08 -0.00 -0.04 1.99 2.35 1smsA1 GLU 249 HG2 0.16 -0.09 0.04 -0.04 2.34 2.42 1smsA1 GLU 249 HG3 0.15 0.05 0.06 -0.04 2.34 2.57 1smsA1 ALA 250 H -0.21 0.65 -0.13 -0.55 8.40 8.17 1smsA1 ALA 250 HA -0.63 -0.04 0.36 -0.75 4.34 3.27 1smsA1 ALA 250 HB3 -0.90 0.01 0.03 -0.04 1.41 0.52 1smsA1 VAL 251 H -0.20 0.77 -0.12 -0.55 8.24 8.15 1smsA1 VAL 251 HA -0.23 -0.05 0.34 -0.75 4.13 3.44 1smsA1 VAL 251 HB -0.06 0.21 0.23 -0.04 2.12 2.46 1smsA1 VAL 251 HG13 -0.48 -0.04 -0.16 -0.04 0.97 0.25 1smsA1 VAL 251 HG23 -0.06 0.11 0.02 -0.04 0.95 0.97 1smsA1 GLU 252 H -0.05 0.50 -0.07 -0.55 8.60 8.43 1smsA1 GLU 252 HA -0.04 -0.05 0.36 -0.75 4.29 3.80 1smsA1 GLU 252 HB2 0.02 0.16 0.14 -0.04 2.09 2.37 1smsA1 GLU 252 HB3 0.04 -0.05 -0.03 -0.04 1.99 1.91 1smsA1 GLU 252 HG2 0.05 -0.03 -0.00 -0.04 2.34 2.32 1smsA1 GLU 252 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1smsA1 ILE 253 H 0.03 0.63 -0.06 -0.55 8.25 8.30 1smsA1 ILE 253 HA 0.12 -0.05 0.32 -0.75 4.18 3.82 1smsA1 ILE 253 HB 0.33 0.07 0.09 -0.04 1.89 2.34 1smsA1 ILE 253 HG12 0.14 -0.08 -0.01 -0.04 1.49 1.49 1smsA1 ILE 253 HG13 0.11 0.23 0.07 -0.04 1.21 1.58 1smsA1 ILE 253 HG23 0.17 -0.04 -0.20 -0.04 0.93 0.82 1smsA1 ILE 253 HD13 0.21 -0.00 -0.04 -0.04 0.88 1.01 1smsA1 GLU 254 H 0.04 0.73 -0.25 -0.55 8.60 8.57 1smsA1 GLU 254 HA 0.10 -0.11 0.36 -0.75 4.29 3.89 1smsA1 GLU 254 HB2 -0.07 -0.02 0.01 -0.04 2.09 1.97 1smsA1 GLU 254 HB3 -0.10 0.38 0.23 -0.04 1.99 2.46 1smsA1 GLU 254 HG2 -0.05 0.08 -0.04 -0.04 2.34 2.29 1smsA1 GLU 254 HG3 0.04 -0.00 -0.19 -0.04 2.34 2.15 1smsA1 LYS 255 H -0.07 0.53 -0.03 -0.55 8.42 8.30 1smsA1 LYS 255 HA 0.03 -0.08 0.32 -0.75 4.32 3.84 1smsA1 LYS 255 HB2 -0.12 0.10 0.16 -0.04 1.87 1.96 1smsA1 LYS 255 HB3 -0.50 -0.08 -0.01 -0.04 1.79 1.16 1smsA1 LYS 255 HG2 -0.42 -0.09 0.03 -0.04 1.46 0.94 1smsA1 LYS 255 HG3 -0.20 0.31 0.07 -0.04 1.46 1.59 1smsA1 LYS 255 HD2 -0.15 0.00 -0.02 -0.04 1.69 1.49 1smsA1 LYS 255 HD3 -0.87 -0.07 -0.01 -0.04 1.68 0.69 1smsA1 LYS 255 HE2 -0.23 0.18 0.05 -0.04 2.99 2.94 1smsA1 LYS 255 HE3 -0.24 -0.01 -0.13 -0.04 2.99 2.56 1smsA1 GLU 256 H 0.01 0.47 -0.08 -0.55 8.60 8.46 1smsA1 GLU 256 HA 0.03 -0.03 0.31 -0.75 4.29 3.85 1smsA1 GLU 256 HB2 -0.01 0.22 0.06 -0.04 2.09 2.32 1smsA1 GLU 256 HB3 -0.06 -0.13 -0.00 -0.04 1.99 1.75 1smsA1 GLU 256 HG2 0.05 -0.07 0.03 -0.04 2.34 2.32 1smsA1 GLU 256 HG3 0.06 0.37 0.07 -0.04 2.34 2.80 1smsA1 TYR 257 H 0.06 0.52 -0.37 -0.55 8.29 7.95 1smsA1 TYR 257 HA -0.23 -0.16 0.52 -0.75 4.56 3.93 1smsA1 TYR 257 HB2 -0.85 0.28 0.21 -0.04 3.06 2.66 1smsA1 TYR 257 HB3 -0.67 -0.09 0.03 -0.04 2.98 2.20 1smsA1 TYR 257 HD2 -0.23 0.16 0.10 -0.04 7.15 7.13 1smsA1 TYR 257 HE2 -0.17 0.05 -0.04 -0.04 6.85 6.65 1smsA1 TYR 258 H -0.23 0.85 0.09 -0.55 8.29 8.45 1smsA1 TYR 258 HA 0.08 0.60 0.69 -0.75 4.56 5.17 1smsA1 TYR 258 HB2 0.10 -0.01 0.03 -0.04 3.06 3.14 1smsA1 TYR 258 HB3 0.09 -0.04 0.10 -0.04 2.98 3.09 1smsA1 TYR 258 HD2 0.03 0.10 -0.06 -0.04 7.15 7.19 1smsA1 TYR 258 HE2 -0.07 -0.03 -0.09 -0.04 6.85 6.63 1smsA1 SER 259 H 0.08 0.22 -0.31 -0.55 8.46 7.91 1smsA1 SER 259 HA 0.10 0.14 0.75 -0.75 4.49 4.74 1smsA1 SER 259 HB2 0.08 0.03 -0.04 -0.04 3.95 3.98 1smsA1 SER 259 HB3 0.08 -0.02 0.05 -0.04 3.93 4.00 1smsA1 ASN 260 H -0.01 0.17 -0.21 -0.55 8.53 7.94 1smsA1 ASN 260 HA -0.02 0.19 0.90 -0.75 4.76 5.07 1smsA1 ASN 260 HB2 -0.06 -0.01 0.02 -0.04 2.88 2.78 1smsA1 ASN 260 HB3 -0.14 -0.13 0.21 -0.04 2.79 2.69 1smsA1 ASN 260 HD21 -0.09 0.01 0.04 -0.04 7.03 6.94 1smsA1 ASN 260 HD22 -0.08 0.01 0.01 -0.04 7.74 7.64 1smsA1 SER 261 H -0.16 0.02 0.18 -0.55 8.46 7.95 1smsA1 SER 261 HA -0.08 0.05 0.46 -0.75 4.49 4.16 1smsA1 SER 261 HB2 -0.22 -0.09 0.21 -0.04 3.95 3.81 1smsA1 SER 261 HB3 -0.17 0.00 0.36 -0.04 3.93 4.08 1smsA1 LEU 262 H -0.07 0.18 0.17 -0.55 8.37 8.11 1smsA1 LEU 262 HA -0.01 0.18 0.76 -0.75 4.35 4.53 1smsA1 LEU 262 HB2 -0.14 -0.03 0.04 -0.04 1.64 1.46 1smsA1 LEU 262 HB3 -0.74 -0.05 -0.02 -0.04 1.64 0.79 1smsA1 LEU 262 HG -0.13 -0.04 0.04 -0.04 1.64 1.46 1smsA1 LEU 262 HD13 -0.40 0.03 -0.13 -0.04 0.93 0.39 1smsA1 LEU 262 HD23 -0.14 -0.01 -0.33 -0.04 0.89 0.36 1smsA1 PRO 263 HA 0.16 0.18 0.37 -0.51 4.44 4.65 1smsA1 PRO 263 HB2 0.42 -0.11 0.16 -0.04 2.28 2.71 1smsA1 PRO 263 HB3 0.19 -0.28 0.19 -0.04 2.02 2.08 1smsA1 PRO 263 HG2 0.28 0.01 0.02 -0.04 2.03 2.30 1smsA1 PRO 263 HG3 0.16 0.15 0.12 -0.04 2.03 2.42 1smsA1 PRO 263 HD2 0.25 0.05 0.16 -0.04 3.68 4.09 1smsA1 PRO 263 HD3 0.10 0.46 0.35 -0.04 3.65 4.52 1smsA1 VAL 264 H 0.19 0.08 0.09 -0.55 8.24 8.04 1smsA1 VAL 264 HA -0.02 0.03 0.32 -0.75 4.13 3.71 1smsA1 VAL 264 HB 0.12 0.53 0.50 -0.04 2.12 3.23 1smsA1 VAL 264 HG13 -0.10 -0.03 -0.01 -0.04 0.97 0.78 1smsA1 VAL 264 HG23 0.07 0.01 -0.20 -0.04 0.95 0.79 1smsA1 GLU 265 H 0.10 0.08 -1.28 -0.55 8.60 6.95 1smsA1 GLU 265 HA -0.01 0.29 0.81 -0.75 4.29 4.63 1smsA1 GLU 265 HB2 0.04 0.10 0.09 -0.04 2.09 2.28 1smsA1 GLU 265 HB3 0.06 -0.05 0.12 -0.04 1.99 2.08 1smsA1 GLU 265 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 1smsA1 GLU 265 HG3 0.02 -0.01 -0.16 -0.04 2.34 2.15 1smsA1 LYS 266 H 0.09 0.07 0.07 -0.55 8.42 8.09 1smsA1 LYS 266 HA 0.03 0.21 0.47 -0.75 4.32 4.28 1smsA1 LYS 266 HB2 0.13 -0.06 0.02 -0.04 1.87 1.92 1smsA1 LYS 266 HB3 0.07 0.02 0.10 -0.04 1.79 1.93 1smsA1 LYS 266 HG2 0.05 0.07 0.03 -0.04 1.46 1.56 1smsA1 LYS 266 HG3 0.08 -0.03 0.10 -0.04 1.46 1.57 1smsA1 LYS 266 HD2 0.09 -0.02 0.04 -0.04 1.69 1.76 1smsA1 LYS 266 HD3 0.06 0.00 0.03 -0.04 1.68 1.73 1smsA1 LYS 266 HE2 0.06 0.08 0.04 -0.04 2.99 3.13 1smsA1 LYS 266 HE3 0.05 0.03 0.03 -0.04 2.99 3.06 1smsA1 PHE 267 H 0.13 -0.20 -0.29 -0.55 8.34 7.43 1smsA1 PHE 267 HA -0.13 0.03 0.41 -0.75 4.62 4.18 1smsA1 PHE 267 HB2 -0.52 -0.21 0.08 -0.04 3.15 2.46 1smsA1 PHE 267 HB3 -0.40 0.01 0.01 -0.04 3.06 2.63 1smsA1 PHE 267 HD2 -0.48 -0.06 -0.07 -0.04 7.28 6.64 1smsA1 PHE 267 HE2 0.08 0.07 -0.06 -0.04 7.38 7.43 1smsA1 PHE 267 HZ 0.16 0.05 -0.10 -0.04 7.32 7.39 1smsA1 GLY 268 H -0.11 -0.02 -0.50 -0.55 8.43 7.26 1smsA1 GLY 268 HA2 -0.12 0.08 0.13 -0.51 4.01 3.59 1smsA1 GLY 268 HA3 -0.21 0.21 0.88 -0.51 4.01 4.38 1smsA1 MET 269 H -0.20 0.43 0.25 -0.55 8.47 8.40 1smsA1 MET 269 HA -0.27 0.22 0.85 -0.75 4.52 4.56 1smsA1 MET 269 HB2 -0.66 -0.06 -0.18 -0.04 2.15 1.21 1smsA1 MET 269 HB3 -0.31 -0.09 -0.10 -0.04 2.03 1.48 1smsA1 MET 269 HG2 -1.09 0.16 0.00 -0.04 2.63 1.66 1smsA1 MET 269 HG3 -0.67 -0.02 -0.05 -0.04 2.56 1.78 1smsA1 MET 269 HE3 0.03 0.02 -0.01 -0.04 2.10 2.09 1smsA1 ASP 270 H -0.11 0.21 0.11 -0.55 8.40 8.06 1smsA1 ASP 270 HA -0.04 0.17 0.63 -0.75 4.63 4.64 1smsA1 ASP 270 HB2 0.00 -0.02 0.25 -0.04 2.71 2.90 1smsA1 ASP 270 HB3 -0.01 0.01 0.15 -0.04 2.70 2.81 1smsA1 LEU 271 H -0.02 0.53 0.09 -0.55 8.37 8.42 1smsA1 LEU 271 HA 0.04 -0.01 0.29 -0.75 4.35 3.92 1smsA1 LEU 271 HB2 0.04 0.13 0.08 -0.04 1.64 1.84 1smsA1 LEU 271 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.62 1smsA1 LEU 271 HG -0.01 -0.05 -0.32 -0.04 1.64 1.22 1smsA1 LEU 271 HD13 0.27 0.02 -0.07 -0.04 0.93 1.11 1smsA1 LEU 271 HD23 0.02 0.03 -0.06 -0.04 0.89 0.83 1smsA1 LYS 272 H -0.02 0.11 -0.33 -0.55 8.42 7.63 1smsA1 LYS 272 HA -0.05 0.02 0.34 -0.75 4.32 3.88 1smsA1 LYS 272 HB2 -0.04 -0.02 0.09 -0.04 1.87 1.86 1smsA1 LYS 272 HB3 -0.01 0.06 0.01 -0.04 1.79 1.81 1smsA1 LYS 272 HG2 -0.00 0.01 0.06 -0.04 1.46 1.48 1smsA1 LYS 272 HG3 -0.06 -0.01 0.07 -0.04 1.46 1.41 1smsA1 LYS 272 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1smsA1 LYS 272 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1smsA1 LYS 272 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1smsA1 LYS 272 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1smsA1 SER 273 H 0.06 0.77 -0.33 -0.55 8.46 8.41 1smsA1 SER 273 HA 0.02 0.12 0.56 -0.75 4.49 4.44 1smsA1 SER 273 HB2 0.32 0.01 -0.04 -0.04 3.95 4.20 1smsA1 SER 273 HB3 0.10 0.05 0.08 -0.04 3.93 4.12 1smsA1 ILE 274 H 0.15 0.16 -0.07 -0.55 8.25 7.94 1smsA1 ILE 274 HA 0.37 0.04 0.38 -0.75 4.18 4.22 1smsA1 ILE 274 HB 0.07 0.09 0.09 -0.04 1.89 2.10 1smsA1 ILE 274 HG12 -0.02 -0.04 -0.05 -0.04 1.49 1.34 1smsA1 ILE 274 HG13 -0.21 0.02 -0.03 -0.04 1.21 0.94 1smsA1 ILE 274 HG23 -0.25 0.00 -0.07 -0.04 0.93 0.57 1smsA1 ILE 274 HD13 -0.10 -0.00 -0.11 -0.04 0.88 0.63 1smsA1 HIS 275 H 0.26 0.62 -0.18 -0.55 8.41 8.56 1smsA1 HIS 275 HA 0.04 -0.02 0.27 -0.75 4.63 4.17 1smsA1 HIS 275 HB2 0.03 0.05 0.01 -0.04 3.26 3.31 1smsA1 HIS 275 HB3 0.01 0.05 -0.12 -0.04 3.20 3.09 1smsA1 HIS 275 HD2 0.09 0.00 -0.10 -0.04 6.97 6.92 1smsA1 HIS 275 HE1 0.04 0.01 -0.06 -0.04 7.75 7.70 1smsA1 THR 276 H 0.10 0.28 -0.53 -0.55 8.28 7.58 1smsA1 THR 276 HA 0.01 0.04 0.56 -0.75 4.39 4.24 1smsA1 THR 276 HB -0.02 -0.08 0.03 -0.04 4.32 4.21 1smsA1 THR 276 HG23 0.02 0.03 0.06 -0.04 1.22 1.30 1smsA1 TYR 277 H 0.06 0.75 0.12 -0.55 8.29 8.67 1smsA1 TYR 277 HA -0.13 -0.02 0.36 -0.75 4.56 4.00 1smsA1 TYR 277 HB2 -0.54 0.01 0.12 -0.04 3.06 2.61 1smsA1 TYR 277 HB3 0.07 0.04 0.15 -0.04 2.98 3.20 1smsA1 TYR 277 HD2 -0.10 -0.03 -0.01 -0.04 7.15 6.98 1smsA1 TYR 277 HE2 0.13 0.07 0.00 -0.04 6.85 7.00 1smsA1 ILE 278 H 0.04 0.68 -0.14 -0.55 8.25 8.28 1smsA1 ILE 278 HA -0.20 0.00 0.32 -0.75 4.18 3.54 1smsA1 ILE 278 HB -0.13 0.18 0.03 -0.04 1.89 1.93 1smsA1 ILE 278 HG12 -0.00 -0.08 -0.03 -0.04 1.49 1.34 1smsA1 ILE 278 HG13 0.05 0.12 -0.03 -0.04 1.21 1.31 1smsA1 ILE 278 HG23 -0.19 0.01 -0.10 -0.04 0.93 0.61 1smsA1 ILE 278 HD13 0.04 -0.02 -0.13 -0.04 0.88 0.72 1smsA1 GLU 279 H -0.14 0.32 -0.51 -0.55 8.60 7.72 1smsA1 GLU 279 HA -0.42 -0.04 0.32 -0.75 4.29 3.40 1smsA1 GLU 279 HB2 -0.02 0.19 0.14 -0.04 2.09 2.36 1smsA1 GLU 279 HB3 -0.05 -0.21 0.06 -0.04 1.99 1.75 1smsA1 GLU 279 HG2 -0.48 -0.06 0.08 -0.04 2.34 1.84 1smsA1 GLU 279 HG3 -0.12 0.17 0.29 -0.04 2.34 2.64 1smsA1 PHE 280 H 0.04 0.45 -0.15 -0.55 8.34 8.13 1smsA1 PHE 280 HA -0.03 -0.08 0.29 -0.75 4.62 4.05 1smsA1 PHE 280 HB2 -0.05 -0.05 -0.05 -0.04 3.15 2.96 1smsA1 PHE 280 HB3 -0.31 0.15 0.22 -0.04 3.06 3.07 1smsA1 PHE 280 HD2 0.00 0.03 -0.13 -0.04 7.28 7.14 1smsA1 PHE 280 HE2 0.09 0.04 -0.05 -0.04 7.38 7.42 1smsA1 PHE 280 HZ 0.06 0.04 -0.04 -0.04 7.32 7.34 1smsA1 VAL 281 H -0.32 0.43 -0.01 -0.55 8.24 7.79 1smsA1 VAL 281 HA -0.35 -0.01 0.30 -0.75 4.13 3.32 1smsA1 VAL 281 HB -0.24 0.05 0.11 -0.04 2.12 2.00 1smsA1 VAL 281 HG13 -0.09 0.03 -0.12 -0.04 0.97 0.74 1smsA1 VAL 281 HG23 -0.58 0.06 0.01 -0.04 0.95 0.41 1smsA1 ALA 282 H -0.17 0.52 -0.20 -0.55 8.40 8.00 1smsA1 ALA 282 HA -0.11 0.00 0.26 -0.75 4.34 3.75 1smsA1 ALA 282 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 1smsA1 ASP 283 H -0.02 0.63 -0.06 -0.55 8.40 8.40 1smsA1 ASP 283 HA 0.01 -0.01 0.57 -0.75 4.63 4.44 1smsA1 ASP 283 HB2 -0.03 0.26 0.27 -0.04 2.71 3.17 1smsA1 ASP 283 HB3 -0.02 0.01 0.05 -0.04 2.70 2.71 1smsA1 GLY 284 H -0.28 0.54 0.05 -0.55 8.43 8.19 1smsA1 GLY 284 HA2 -0.11 -0.03 0.36 -0.51 4.01 3.73 1smsA1 GLY 284 HA3 -0.23 0.06 0.31 -0.51 4.01 3.64 1smsA1 LEU 285 H -0.09 0.33 -0.71 -0.55 8.37 7.35 1smsA1 LEU 285 HA 0.05 0.05 0.50 -0.75 4.35 4.19 1smsA1 LEU 285 HB2 -0.04 0.01 -0.09 -0.04 1.64 1.47 1smsA1 LEU 285 HB3 -0.05 0.15 0.04 -0.04 1.64 1.74 1smsA1 LEU 285 HG 0.24 0.01 -0.13 -0.04 1.64 1.72 1smsA1 LEU 285 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.89 1smsA1 LEU 285 HD23 -0.10 -0.02 -0.16 -0.04 0.89 0.56 1smsA1 LEU 286 H -0.02 0.37 0.05 -0.55 8.37 8.22 1smsA1 LEU 286 HA -0.05 0.00 0.35 -0.75 4.35 3.90 1smsA1 LEU 286 HB2 -0.02 -0.06 0.33 -0.04 1.64 1.85 1smsA1 LEU 286 HB3 -0.01 0.13 -0.22 -0.04 1.64 1.50 1smsA1 LEU 286 HG -0.07 -0.13 -0.05 -0.04 1.64 1.35 1smsA1 LEU 286 HD13 -0.11 -0.01 -0.11 -0.04 0.93 0.67 1smsA1 LEU 286 HD23 -0.12 0.01 -0.07 -0.04 0.89 0.67 1smsA1 GLN 287 H 0.01 0.58 -0.14 -0.55 8.47 8.38 1smsA1 GLN 287 HA 0.04 0.13 0.51 -0.75 4.36 4.28 1smsA1 GLN 287 HB2 -0.01 0.11 0.11 -0.04 2.15 2.32 1smsA1 GLN 287 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.93 1smsA1 GLN 287 HG2 0.01 -0.07 0.02 -0.04 2.40 2.32 1smsA1 GLN 287 HG3 0.01 0.05 -0.02 -0.04 2.39 2.39 1smsA1 GLN 287 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1smsA1 GLN 287 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1smsA1 GLY 288 H 0.03 0.37 -0.28 -0.55 8.43 8.01 1smsA1 GLY 288 HA2 -0.04 -0.03 0.29 -0.51 4.01 3.73 1smsA1 GLY 288 HA3 -0.07 0.05 0.33 -0.51 4.01 3.81 1smsA1 PHE 289 H 0.17 0.28 -1.18 -0.55 8.34 7.05 1smsA1 PHE 289 HA 0.07 0.11 0.73 -0.75 4.62 4.77 1smsA1 PHE 289 HB2 -0.17 0.12 -0.07 -0.04 3.15 2.99 1smsA1 PHE 289 HB3 -0.35 -0.07 0.12 -0.04 3.06 2.73 1smsA1 PHE 289 HD2 -1.30 0.32 -0.05 -0.04 7.28 6.20 1smsA1 PHE 289 HE2 -0.35 -0.05 -0.08 -0.04 7.38 6.85 1smsA1 PHE 289 HZ -0.17 -0.03 -0.04 -0.04 7.32 7.04 1smsA1 GLY 290 H 0.11 0.56 0.16 -0.55 8.43 8.72 1smsA1 GLY 290 HA2 0.08 -0.04 0.39 -0.51 4.01 3.94 1smsA1 GLY 290 HA3 0.14 0.01 0.45 -0.51 4.01 4.10 1smsA1 ASN 291 H 0.07 0.25 0.15 -0.55 8.53 8.46 1smsA1 ASN 291 HA 0.05 -0.02 0.61 -0.75 4.76 4.64 1smsA1 ASN 291 HB2 0.05 0.11 -0.31 -0.04 2.88 2.68 1smsA1 ASN 291 HB3 0.00 -0.08 -0.14 -0.04 2.79 2.54 1smsA1 ASN 291 HD21 -0.02 0.04 -0.00 -0.04 7.03 7.00 1smsA1 ASN 291 HD22 -0.04 -0.01 -0.10 -0.04 7.74 7.55 1smsA1 GLU 292 H 0.03 0.08 0.06 -0.55 8.60 8.23 1smsA1 GLU 292 HA 0.02 0.00 0.40 -0.75 4.29 3.96 1smsA1 GLU 292 HB2 0.03 0.01 0.04 -0.04 2.09 2.14 1smsA1 GLU 292 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 1smsA1 GLU 292 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 1smsA1 GLU 292 HG3 0.03 -0.03 0.08 -0.04 2.34 2.38 1smsA1 LYS 293 H 0.01 0.05 0.14 -0.55 8.42 8.07 1smsA1 LYS 293 HA 0.02 0.03 0.38 -0.75 4.32 4.00 1smsA1 LYS 293 HB2 0.01 0.04 0.05 -0.04 1.87 1.92 1smsA1 LYS 293 HB3 0.02 -0.13 0.02 -0.04 1.79 1.66 1smsA1 LYS 293 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.40 1smsA1 LYS 293 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 1smsA1 LYS 293 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 1smsA1 LYS 293 HD3 0.02 0.02 0.01 -0.04 1.68 1.68 1smsA1 LYS 293 HE2 0.05 0.06 -0.02 -0.04 2.99 3.04 1smsA1 LYS 293 HE3 0.05 -0.08 -0.01 -0.04 2.99 2.90 1smsA1 TYR 294 H 0.05 -0.03 0.14 -0.55 8.29 7.89 1smsA1 TYR 294 HA -0.15 0.29 0.93 -0.75 4.56 4.88 1smsA1 TYR 294 HB2 -0.26 0.12 -0.01 -0.04 3.06 2.86 1smsA1 TYR 294 HB3 -0.61 -0.21 0.19 -0.04 2.98 2.30 1smsA1 TYR 294 HD2 -1.26 -0.01 -0.05 -0.04 7.15 5.80 1smsA1 TYR 294 HE2 -0.15 -0.01 -0.06 -0.04 6.85 6.60 1smsA1 TYR 295 H -0.18 0.11 0.14 -0.55 8.29 7.80 1smsA1 TYR 295 HA -0.06 0.12 0.35 -0.75 4.56 4.21 1smsA1 TYR 295 HB2 0.06 -0.03 0.09 -0.04 3.06 3.13 1smsA1 TYR 295 HB3 0.05 0.05 0.04 -0.04 2.98 3.08 1smsA1 TYR 295 HD2 0.10 0.06 0.07 -0.04 7.15 7.33 1smsA1 TYR 295 HE2 0.08 0.03 -0.04 -0.04 6.85 6.87 1smsA1 ASN 296 H 0.09 -0.07 -0.31 -0.55 8.53 7.68 1smsA1 ASN 296 HA 0.06 -0.02 0.21 -0.75 4.76 4.25 1smsA1 ASN 296 HB2 -0.01 0.28 0.02 -0.04 2.88 3.14 1smsA1 ASN 296 HB3 0.01 -0.03 0.21 -0.04 2.79 2.93 1smsA1 ASN 296 HD21 -0.07 -0.03 -0.12 -0.04 7.03 6.77 1smsA1 ASN 296 HD22 -0.09 0.05 -0.15 -0.04 7.74 7.51 1smsA1 ALA 297 H 0.17 -0.11 -0.30 -0.55 8.40 7.61 1smsA1 ALA 297 HA 0.07 0.14 0.31 -0.75 4.34 4.11 1smsA1 ALA 297 HB3 0.13 -0.03 -0.10 -0.04 1.41 1.37 1smsA1 VAL 298 H -0.00 0.24 0.05 -0.55 8.24 7.97 1smsA1 VAL 298 HA -0.02 0.10 0.69 -0.75 4.13 4.14 1smsA1 VAL 298 HB -0.01 0.10 -0.10 -0.04 2.12 2.07 1smsA1 VAL 298 HG13 -0.04 -0.01 -0.03 -0.04 0.97 0.85 1smsA1 VAL 298 HG23 -0.09 0.03 -0.16 -0.04 0.95 0.68 1smsA1 ASN 299 H -0.59 0.13 0.05 -0.55 8.53 7.58 1smsA1 ASN 299 HA -0.57 0.00 0.35 -0.75 4.76 3.79 1smsA1 ASN 299 HB2 -0.98 -0.01 0.13 -0.04 2.88 1.98 1smsA1 ASN 299 HB3 -0.35 0.02 0.08 -0.04 2.79 2.51 1smsA1 ASN 299 HD21 0.08 -0.02 0.05 -0.04 7.03 7.11 1smsA1 ASN 299 HD22 -0.15 -0.01 0.03 -0.04 7.74 7.58 1smsA1 PRO 300 HA -0.26 0.17 0.66 -0.51 4.44 4.50 1smsA1 PRO 300 HB2 -1.19 -0.05 -0.03 -0.04 2.28 0.97 1smsA1 PRO 300 HB3 -0.29 0.00 0.12 -0.04 2.02 1.82 1smsA1 PRO 300 HG2 -0.45 0.04 0.12 -0.04 2.03 1.71 1smsA1 PRO 300 HG3 -0.27 0.18 0.08 -0.04 2.03 1.98 1smsA1 PRO 300 HD2 -1.09 0.02 0.22 -0.04 3.68 2.78 1smsA1 PRO 300 HD3 -0.34 0.07 0.12 -0.04 3.65 3.45 1smsA1 PHE 301 H -0.79 0.13 -0.02 -0.55 8.34 7.10 1smsA1 PHE 301 HA 0.01 0.22 0.94 -0.75 4.62 5.03 1smsA1 PHE 301 HB2 0.15 0.03 -0.17 -0.04 3.15 3.13 1smsA1 PHE 301 HB3 0.17 0.06 0.02 -0.04 3.06 3.27 1smsA1 PHE 301 HD2 -0.87 0.11 -0.18 -0.04 7.28 6.30 1smsA1 PHE 301 HE2 -0.33 -0.03 -0.10 -0.04 7.38 6.88 1smsA1 PHE 301 HZ -0.09 -0.12 -0.38 -0.04 7.32 6.69 1smsA1 GLU 302 H 0.20 0.15 0.05 -0.55 8.60 8.45 1smsA1 GLU 302 HA 0.09 0.04 0.61 -0.75 4.29 4.28 1smsA1 GLU 302 HB2 0.08 -0.01 0.17 -0.04 2.09 2.28 1smsA1 GLU 302 HB3 0.03 0.03 0.08 -0.04 1.99 2.08 1smsA1 GLU 302 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 1smsA1 GLU 302 HG3 0.03 0.03 0.02 -0.04 2.34 2.37 1smsA1 PHE 303 H 0.20 0.17 0.27 -0.55 8.34 8.43 1smsA1 PHE 303 HA -0.08 0.26 1.12 -0.75 4.62 5.17 1smsA1 PHE 303 HB2 0.00 0.06 0.06 -0.04 3.15 3.24 1smsA1 PHE 303 HB3 0.12 -0.01 -0.14 -0.04 3.06 2.99 1smsA1 PHE 303 HD2 0.22 -0.03 -0.48 -0.04 7.28 6.95 1smsA1 PHE 303 HE2 0.32 0.00 -0.06 -0.04 7.38 7.60 1smsA1 PHE 303 HZ 0.32 -0.08 0.02 -0.04 7.32 7.55 1smsA1 MET 304 H -0.41 0.35 0.17 -0.55 8.47 8.03 1smsA1 MET 304 HA 0.03 0.09 0.69 -0.75 4.52 4.57 1smsA1 MET 304 HB2 -0.08 0.05 -0.00 -0.04 2.15 2.07 1smsA1 MET 304 HB3 -0.26 0.02 -0.03 -0.04 2.03 1.72 1smsA1 MET 304 HG2 -0.07 -0.09 -0.14 -0.04 2.63 2.30 1smsA1 MET 304 HG3 -0.11 0.02 -0.05 -0.04 2.56 2.37 1smsA1 MET 304 HE3 -0.19 0.01 -0.04 -0.04 2.10 1.84 1smsA1 GLU 305 H 0.07 0.15 0.05 -0.55 8.60 8.31 1smsA1 GLU 305 HA 0.18 0.20 0.46 -0.75 4.29 4.38 1smsA1 PHE 315 HA 0.04 0.03 0.20 -0.75 4.62 4.14 1smsA1 PHE 315 HB2 0.04 0.06 0.07 -0.04 3.15 3.28 1smsA1 PHE 315 HB3 0.07 -0.15 0.14 -0.04 3.06 3.09 1smsA1 PHE 315 HD2 0.03 -0.04 -0.08 -0.04 7.28 7.16 1smsA1 PHE 315 HE2 -0.06 0.02 -0.05 -0.04 7.38 7.25 1smsA1 PHE 315 HZ -0.05 0.03 -0.04 -0.04 7.32 7.22 1smsA1 PHE 316 H 0.60 0.17 0.09 -0.55 8.34 8.65 1smsA1 PHE 316 HA 0.13 0.09 0.39 -0.75 4.62 4.47 1smsA1 PHE 316 HB2 0.22 0.02 0.14 -0.04 3.15 3.50 1smsA1 PHE 316 HB3 0.11 -0.06 0.13 -0.04 3.06 3.20 1smsA1 PHE 316 HD2 0.07 -0.00 -0.21 -0.04 7.28 7.09 1smsA1 PHE 316 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 1smsA1 PHE 316 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1smsA1 GLU 317 H 0.28 0.12 -0.07 -0.55 8.60 8.38 1smsA1 GLU 317 HA 0.20 0.09 0.38 -0.75 4.29 4.20 1smsA1 GLU 317 HB2 0.11 0.00 0.10 -0.04 2.09 2.26 1smsA1 GLU 317 HB3 0.08 0.05 -0.05 -0.04 1.99 2.03 1smsA1 GLU 317 HG2 0.06 0.03 0.01 -0.04 2.34 2.41 1smsA1 GLU 317 HG3 0.08 -0.05 0.03 -0.04 2.34 2.35 1smsA1 LYS 318 H 0.09 0.18 -0.20 -0.55 8.42 7.93 1smsA1 LYS 318 HA 0.04 0.02 0.32 -0.75 4.32 3.95 1smsA1 LYS 318 HB2 0.01 0.08 0.11 -0.04 1.87 2.02 1smsA1 LYS 318 HB3 0.01 0.01 -0.02 -0.04 1.79 1.75 1smsA1 LYS 318 HG2 0.05 -0.02 0.02 -0.04 1.46 1.47 1smsA1 LYS 318 HG3 0.07 0.02 0.04 -0.04 1.46 1.56 1smsA1 LYS 318 HD2 0.07 0.03 0.02 -0.04 1.69 1.77 1smsA1 LYS 318 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 1smsA1 LYS 318 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.97 1smsA1 LYS 318 HE3 0.07 0.00 -0.05 -0.04 2.99 2.98 1smsA1 LYS 319 H -0.13 0.72 -0.11 -0.55 8.42 8.35 1smsA1 LYS 319 HA -0.01 -0.01 0.38 -0.75 4.32 3.93 1smsA1 LYS 319 HB2 -0.37 0.12 0.05 -0.04 1.87 1.64 1smsA1 LYS 319 HB3 -0.27 -0.04 0.05 -0.04 1.79 1.48 1smsA1 LYS 319 HG2 -0.45 0.07 0.07 -0.04 1.46 1.11 1smsA1 LYS 319 HG3 -0.67 -0.05 -0.02 -0.04 1.46 0.68 1smsA1 LYS 319 HD2 -0.11 0.00 0.01 -0.04 1.69 1.55 1smsA1 LYS 319 HD3 -0.08 -0.03 -0.04 -0.04 1.68 1.49 1smsA1 LYS 319 HE2 -0.16 -0.01 -0.01 -0.04 2.99 2.76 1smsA1 LYS 319 HE3 -0.22 -0.01 -0.02 -0.04 2.99 2.70 1smsA1 VAL 320 H 0.00 0.34 -0.51 -0.55 8.24 7.52 1smsA1 VAL 320 HA -0.03 0.03 0.46 -0.75 4.13 3.83 1smsA1 VAL 320 HB 0.12 0.12 0.28 -0.04 2.12 2.60 1smsA1 VAL 320 HG13 0.09 -0.03 -0.17 -0.04 0.97 0.82 1smsA1 VAL 320 HG23 0.20 0.10 0.00 -0.04 0.95 1.22 1smsA1 SER 321 H 0.06 0.61 0.07 -0.55 8.46 8.65 1smsA1 SER 321 HA 0.06 0.07 0.42 -0.75 4.49 4.28 1smsA1 SER 321 HB2 0.03 -0.04 0.01 -0.04 3.95 3.91 1smsA1 SER 321 HB3 0.04 -0.03 0.05 -0.04 3.93 3.95 1smsA1 ASP 322 H 0.08 0.56 -0.22 -0.55 8.40 8.27 1smsA1 ASP 322 HA 0.01 -0.02 0.42 -0.75 4.63 4.29 1smsA1 ASP 322 HB2 0.19 0.10 0.10 -0.04 2.71 3.05 1smsA1 ASP 322 HB3 0.04 -0.05 0.02 -0.04 2.70 2.67 1smsA1 TYR 323 H 0.24 0.36 -0.74 -0.55 8.29 7.61 1smsA1 TYR 323 HA -0.02 0.18 0.77 -0.75 4.56 4.74 1smsA1 TYR 323 HB2 -0.03 0.16 0.15 -0.04 3.06 3.30 1smsA1 TYR 323 HB3 -0.02 -0.07 0.22 -0.04 2.98 3.06 1smsA1 TYR 323 HD2 -0.04 0.01 -0.06 -0.04 7.15 7.02 1smsA1 TYR 323 HE2 -0.05 -0.06 -0.02 -0.04 6.85 6.68 1smsA1 GLN 324 H 0.04 0.12 -0.35 -0.55 8.47 7.73 1smsA1 GLN 324 HA 0.04 0.09 0.73 -0.75 4.36 4.47 1smsA1 GLN 324 HB2 0.03 0.15 0.13 -0.04 2.15 2.42 1smsA1 GLN 324 HB3 0.03 -0.09 0.09 -0.04 2.02 2.01 1smsA1 GLN 324 HG2 0.05 0.02 -0.05 -0.04 2.40 2.38 1smsA1 GLN 324 HG3 0.07 0.27 -0.01 -0.04 2.39 2.67 1smsA1 GLN 324 HE21 0.04 -0.07 -0.06 -0.04 6.97 6.84 1smsA1 GLN 324 HE22 0.04 0.03 -0.07 -0.04 7.69 7.66 1smsA1 LYS 325 H -0.00 -0.06 -0.13 -0.55 8.42 7.67 1smsA1 LYS 325 HA -0.01 0.18 0.59 -0.75 4.32 4.32 1smsA1 LYS 325 HB2 -0.03 0.09 0.11 -0.04 1.87 2.00 1smsA1 LYS 325 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.77 1smsA1 LYS 325 HG2 0.00 0.00 -0.13 -0.04 1.46 1.29 1smsA1 LYS 325 HG3 0.01 0.23 -0.01 -0.04 1.46 1.64 1smsA1 LYS 325 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1smsA1 LYS 325 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1smsA1 LYS 325 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 1smsA1 LYS 325 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87