============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 5 0.840 47.262 7.150 101.886 -99.200 -91.000 TYR 31 0.840 35.971 32.595 111.120 -99.200 -91.000 TRP 34 1.040 44.636 26.772 102.060 -99.200 -91.000 TRP6 34 1.020 44.610 24.852 103.424 -99.200 -91.000 TYR 37 0.840 50.492 35.254 97.789 -99.200 -91.000 PHE 59 1.000 54.597 24.076 109.385 -99.200 -91.000 TYR 60 0.840 59.740 31.488 110.539 -99.200 -91.000 TRP 67 1.040 48.682 21.425 131.060 -99.200 -91.000 TRP6 67 1.020 47.718 19.847 129.602 -99.200 -91.000 TRP 74 1.040 51.045 28.658 128.789 -99.200 -91.000 TRP6 74 1.020 49.910 26.649 129.244 -99.200 -91.000 TRP 75 1.040 47.935 36.213 126.918 -99.200 -91.000 TRP6 75 1.020 49.075 38.027 125.915 -99.200 -91.000 TRP 76 1.040 52.554 32.506 122.256 -99.200 -91.000 TRP6 76 1.020 51.660 30.610 123.337 -99.200 -91.000 PHE 88 1.000 55.759 37.063 109.353 -99.200 -91.000 TYR 93 0.840 59.604 44.492 113.487 -99.200 -91.000 TYR 94 0.840 64.549 46.376 105.968 -99.200 -91.000 HIS 95 0.900 58.086 45.293 102.643 -99.200 -91.000 TYR 96 0.840 51.493 52.318 105.756 -99.200 -91.000 TYR 102 0.840 49.816 34.316 110.787 -99.200 -91.000 HIS 105 0.900 51.102 20.358 114.437 -99.200 -91.000 PHE 113 1.000 49.261 3.423 131.842 -99.200 -91.000 HIS 114 0.900 51.413 11.625 131.513 -99.200 -91.000 PHE 121 1.000 39.099 27.750 122.955 -99.200 -91.000 HIS 138 0.900 47.597 53.928 130.784 -99.200 -91.000 TYR 141 0.840 54.017 48.142 119.913 -99.200 -91.000 PHE 153 1.000 43.981 33.498 128.652 -99.200 -91.000 PHE 157 1.000 40.899 43.122 137.412 -99.200 -91.000 PHE 170 1.000 46.673 42.944 126.832 -99.200 -91.000 TYR 175 0.840 35.763 33.632 135.876 -99.200 -91.000 PHE 187 1.000 34.902 24.884 123.578 -99.200 -91.000 PHE 189 1.000 36.151 33.965 119.317 -99.200 -91.000 HIS 191 0.900 36.364 24.974 118.714 -99.200 -91.000 TYR 208 0.840 45.106 40.291 106.577 -99.200 -91.000 HIS 220 0.900 44.687 45.073 113.343 -99.200 -91.000 TRP 223 1.040 43.983 35.183 112.387 -99.200 -91.000 TRP6 223 1.020 41.939 34.078 112.799 -99.200 -91.000 PHE 235 1.000 52.285 9.779 134.956 -99.200 -91.000 PHE 256 1.000 55.416 41.071 104.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ar621 GLU 5 HA 0.05 -0.07 0.24 -0.75 4.29 3.76 1ar621 GLU 5 HB2 0.16 0.06 0.04 -0.04 2.09 2.32 1ar621 GLU 5 HB3 0.27 -0.01 0.06 -0.04 1.99 2.27 1ar621 GLU 5 HG2 0.59 0.12 -0.08 -0.04 2.34 2.93 1ar621 GLU 5 HG3 0.07 -0.46 -0.40 -0.04 2.34 1.50 1ar621 ALA 6 H 0.02 0.15 0.08 -0.55 8.40 8.11 1ar621 ALA 6 HA -0.01 0.11 0.41 -0.75 4.34 4.10 1ar621 ALA 6 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1ar621 CYS 7 H -0.01 0.03 -0.62 -0.55 8.50 7.35 1ar621 CYS 7 HA -0.09 0.15 0.64 -0.75 4.58 4.53 1ar621 CYS 7 HB2 0.01 -0.03 0.01 -0.04 2.97 2.92 1ar621 CYS 7 HB3 -0.04 -0.02 0.02 -0.04 2.97 2.89 1ar621 GLY 8 H -0.10 0.32 -0.09 -0.55 8.43 8.01 1ar621 GLY 8 HA2 -0.10 -0.01 0.32 -0.51 4.01 3.71 1ar621 GLY 8 HA3 -0.22 0.00 0.25 -0.51 4.01 3.53 1ar621 TYR 9 H -0.28 -0.00 -0.24 -0.55 8.29 7.22 1ar621 TYR 9 HA -0.00 -0.00 0.46 -0.75 4.56 4.26 1ar621 TYR 9 HB2 -0.00 -0.01 0.10 -0.04 3.06 3.11 1ar621 TYR 9 HB3 -0.01 0.00 0.03 -0.04 2.98 2.97 1ar621 TYR 9 HD2 -0.01 -0.03 -0.00 -0.04 7.15 7.07 1ar621 TYR 9 HE2 -0.01 -0.04 -0.00 -0.04 6.85 6.76 1ar621 SER 10 H 0.12 0.21 0.30 -0.55 8.46 8.54 1ar621 SER 10 HA 0.05 0.22 1.08 -0.75 4.49 5.09 1ar621 SER 10 HB2 0.02 0.18 -0.01 -0.04 3.95 4.10 1ar621 SER 10 HB3 0.03 0.03 0.16 -0.04 3.93 4.11 1ar621 ASP 11 H 0.03 0.24 0.17 -0.55 8.40 8.29 1ar621 ASP 11 HA 0.02 0.08 0.37 -0.75 4.63 4.35 1ar621 ASP 11 HB2 0.02 0.03 0.15 -0.04 2.71 2.86 1ar621 ASP 11 HB3 0.02 0.06 -0.09 -0.04 2.70 2.64 1ar621 ARG 12 H 0.02 0.00 -0.42 -0.55 8.46 7.51 1ar621 ARG 12 HA 0.01 0.23 0.76 -0.75 4.34 4.59 1ar621 ARG 12 HB2 0.01 0.00 -0.03 -0.04 1.90 1.84 1ar621 ARG 12 HB3 0.01 0.03 0.08 -0.04 1.80 1.88 1ar621 ARG 12 HG2 0.01 0.21 0.03 -0.04 1.67 1.87 1ar621 ARG 12 HG3 0.01 -0.17 -0.03 -0.04 1.67 1.43 1ar621 ARG 12 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 1ar621 ARG 12 HD3 0.01 0.08 0.08 -0.04 3.22 3.34 1ar621 VAL 13 H 0.03 0.37 -0.18 -0.55 8.24 7.91 1ar621 VAL 13 HA 0.01 0.32 1.10 -0.75 4.13 4.81 1ar621 VAL 13 HB 0.04 -0.06 0.23 -0.04 2.12 2.29 1ar621 VAL 13 HG13 0.01 -0.00 0.01 -0.04 0.97 0.94 1ar621 VAL 13 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 1ar621 LEU 14 H 0.00 0.39 0.20 -0.55 8.37 8.42 1ar621 LEU 14 HA 0.02 0.26 1.12 -0.75 4.35 4.99 1ar621 LEU 14 HB2 -0.02 -0.06 -0.21 -0.04 1.64 1.31 1ar621 LEU 14 HB3 -0.00 0.02 -0.10 -0.04 1.64 1.52 1ar621 LEU 14 HG 0.02 -0.05 -0.45 -0.04 1.64 1.12 1ar621 LEU 14 HD13 0.02 -0.00 -0.26 -0.04 0.93 0.65 1ar621 LEU 14 HD23 0.02 0.07 -0.30 -0.04 0.89 0.65 1ar621 GLN 15 H 0.00 0.26 0.15 -0.55 8.47 8.33 1ar621 GLN 15 HA -0.04 0.36 0.98 -0.75 4.36 4.90 1ar621 GLN 15 HB2 -0.00 -0.01 -0.04 -0.04 2.15 2.06 1ar621 GLN 15 HB3 0.00 -0.04 0.09 -0.04 2.02 2.04 1ar621 GLN 15 HG2 0.00 -0.02 -0.29 -0.04 2.40 2.05 1ar621 GLN 15 HG3 -0.02 0.08 -0.01 -0.04 2.39 2.40 1ar621 GLN 15 HE21 0.01 -0.02 -0.09 -0.04 6.97 6.82 1ar621 GLN 15 HE22 0.01 0.00 -0.17 -0.04 7.69 7.49 1ar621 LEU 16 H -0.07 0.63 0.24 -0.55 8.37 8.63 1ar621 LEU 16 HA 0.06 0.20 0.95 -0.75 4.35 4.81 1ar621 LEU 16 HB2 0.01 -0.08 0.04 -0.04 1.64 1.56 1ar621 LEU 16 HB3 0.21 0.03 -0.05 -0.04 1.64 1.79 1ar621 LEU 16 HG -0.14 -0.01 -0.27 -0.04 1.64 1.18 1ar621 LEU 16 HD13 -0.09 0.00 -0.18 -0.04 0.93 0.62 1ar621 LEU 16 HD23 0.04 0.04 -0.26 -0.04 0.89 0.67 1ar621 THR 17 H 0.08 0.24 0.07 -0.55 8.28 8.13 1ar621 THR 17 HA 0.14 0.38 1.10 -0.75 4.39 5.25 1ar621 THR 17 HB 0.03 -0.04 0.07 -0.04 4.32 4.33 1ar621 THR 17 HG23 0.02 0.00 -0.20 -0.04 1.22 1.00 1ar621 LEU 18 H 0.06 0.65 0.20 -0.55 8.37 8.72 1ar621 LEU 18 HA -0.07 0.09 0.71 -0.75 4.35 4.33 1ar621 LEU 18 HB2 -0.61 -0.08 -0.03 -0.04 1.64 0.88 1ar621 LEU 18 HB3 -0.32 0.15 -0.15 -0.04 1.64 1.28 1ar621 LEU 18 HG -0.11 0.07 -0.29 -0.04 1.64 1.27 1ar621 LEU 18 HD13 -0.59 -0.00 -0.20 -0.04 0.93 0.10 1ar621 LEU 18 HD23 -0.11 0.01 -0.04 -0.04 0.89 0.71 1ar621 GLY 19 H -0.04 0.09 0.14 -0.55 8.43 8.07 1ar621 GLY 19 HA2 -0.02 -0.04 0.39 -0.51 4.01 3.82 1ar621 GLY 19 HA3 -0.06 0.13 0.47 -0.51 4.01 4.04 1ar621 ASN 20 H -0.03 0.17 0.17 -0.55 8.53 8.29 1ar621 ASN 20 HA -0.00 0.18 0.84 -0.75 4.76 5.02 1ar621 ASN 20 HB2 -0.00 0.00 0.21 -0.04 2.88 3.04 1ar621 ASN 20 HB3 -0.00 -0.03 0.08 -0.04 2.79 2.79 1ar621 ASN 20 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 1ar621 ASN 20 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 1ar621 SER 21 H 0.00 0.48 -0.37 -0.55 8.46 8.02 1ar621 SER 21 HA 0.03 0.21 1.16 -0.75 4.49 5.14 1ar621 SER 21 HB2 0.16 0.05 0.02 -0.04 3.95 4.14 1ar621 SER 21 HB3 0.02 0.04 -0.07 -0.04 3.93 3.88 1ar621 THR 22 H 0.03 0.22 0.18 -0.55 8.28 8.16 1ar621 THR 22 HA 0.07 0.40 1.10 -0.75 4.39 5.21 1ar621 THR 22 HB -0.00 -0.04 0.05 -0.04 4.32 4.28 1ar621 THR 22 HG23 -0.02 -0.02 -0.25 -0.04 1.22 0.89 1ar621 ILE 23 H -0.11 0.63 0.30 -0.55 8.25 8.52 1ar621 ILE 23 HA -0.21 0.18 0.91 -0.75 4.18 4.30 1ar621 ILE 23 HB -0.55 -0.08 0.05 -0.04 1.89 1.28 1ar621 ILE 23 HG12 -0.46 0.06 -0.04 -0.04 1.49 1.01 1ar621 ILE 23 HG13 -0.89 -0.06 -0.31 -0.04 1.21 -0.10 1ar621 ILE 23 HG23 -0.58 0.00 -0.23 -0.04 0.93 0.09 1ar621 ILE 23 HD13 -1.21 -0.00 -0.14 -0.04 0.88 -0.52 1ar621 THR 24 H -0.10 0.19 0.13 -0.55 8.28 7.94 1ar621 THR 24 HA -0.07 0.36 1.17 -0.75 4.39 5.09 1ar621 THR 24 HB -0.03 0.04 0.07 -0.04 4.32 4.36 1ar621 THR 24 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 1ar621 THR 25 H -0.03 0.69 0.30 -0.55 8.28 8.68 1ar621 THR 25 HA -0.00 0.10 0.28 -0.75 4.39 4.02 1ar621 THR 25 HB 0.06 0.11 -0.07 -0.04 4.32 4.37 1ar621 THR 25 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 1ar621 GLN 26 H 0.00 0.12 0.12 -0.55 8.47 8.16 1ar621 GLN 26 HA 0.00 0.19 0.99 -0.75 4.36 4.79 1ar621 GLN 26 HB2 -0.00 -0.00 0.02 -0.04 2.15 2.13 1ar621 GLN 26 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 1ar621 GLN 26 HG2 -0.00 0.07 -0.19 -0.04 2.40 2.24 1ar621 GLN 26 HG3 -0.01 -0.05 -0.15 -0.04 2.39 2.15 1ar621 GLN 26 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.89 1ar621 GLN 26 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.56 1ar621 GLU 27 H 0.01 -0.08 -0.00 -0.55 8.60 7.98 1ar621 GLU 27 HA 0.01 0.28 0.86 -0.75 4.29 4.68 1ar621 GLU 27 HB2 -0.00 -0.14 0.15 -0.04 2.09 2.06 1ar621 GLU 27 HB3 0.00 0.07 0.27 -0.04 1.99 2.29 1ar621 GLU 27 HG2 0.00 0.16 0.04 -0.04 2.34 2.50 1ar621 GLU 27 HG3 -0.00 -0.13 -0.39 -0.04 2.34 1.78 1ar621 ALA 28 H 0.01 0.69 0.11 -0.55 8.40 8.67 1ar621 ALA 28 HA 0.01 0.09 0.86 -0.75 4.34 4.55 1ar621 ALA 28 HB3 0.03 0.02 -0.03 -0.04 1.41 1.39 1ar621 ALA 29 H 0.00 0.24 0.07 -0.55 8.40 8.17 1ar621 ALA 29 HA 0.01 0.15 0.79 -0.75 4.34 4.53 1ar621 ALA 29 HB3 0.00 -0.01 0.15 -0.04 1.41 1.51 1ar621 ASN 30 H 0.01 0.40 -0.19 -0.55 8.53 8.21 1ar621 ASN 30 HA 0.02 0.07 0.31 -0.75 4.76 4.40 1ar621 ASN 30 HB2 0.01 -0.08 -0.22 -0.04 2.88 2.55 1ar621 ASN 30 HB3 0.00 0.18 0.26 -0.04 2.79 3.19 1ar621 ASN 30 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 1ar621 ASN 30 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 1ar621 SER 31 H 0.02 0.22 0.20 -0.55 8.46 8.35 1ar621 SER 31 HA -0.01 0.15 0.65 -0.75 4.49 4.54 1ar621 SER 31 HB2 0.02 0.05 0.03 -0.04 3.95 4.01 1ar621 SER 31 HB3 0.03 0.00 -0.10 -0.04 3.93 3.82 1ar621 VAL 32 H -0.05 0.70 0.33 -0.55 8.24 8.67 1ar621 VAL 32 HA -0.03 0.15 0.99 -0.75 4.13 4.49 1ar621 VAL 32 HB -0.11 0.02 0.13 -0.04 2.12 2.13 1ar621 VAL 32 HG13 -0.12 -0.03 -0.17 -0.04 0.97 0.61 1ar621 VAL 32 HG23 -0.10 0.06 -0.07 -0.04 0.95 0.80 1ar621 VAL 33 H -0.00 0.22 0.12 -0.55 8.24 8.03 1ar621 VAL 33 HA -0.14 0.22 0.93 -0.75 4.13 4.39 1ar621 VAL 33 HB 0.10 -0.06 0.09 -0.04 2.12 2.21 1ar621 VAL 33 HG13 0.08 0.02 -0.40 -0.04 0.97 0.63 1ar621 VAL 33 HG23 0.23 -0.00 -0.16 -0.04 0.95 0.97 1ar621 ALA 34 H -0.18 0.69 0.17 -0.55 8.40 8.54 1ar621 ALA 34 HA -0.20 -0.07 0.40 -0.75 4.34 3.71 1ar621 ALA 34 HB3 -0.19 0.02 0.17 -0.04 1.41 1.37 1ar621 TYR 35 H -0.25 0.14 0.27 -0.55 8.29 7.90 1ar621 TYR 35 HA 0.09 0.03 0.40 -0.75 4.56 4.32 1ar621 TYR 35 HB2 0.11 0.13 -0.05 -0.04 3.06 3.22 1ar621 TYR 35 HB3 0.09 -0.01 0.21 -0.04 2.98 3.23 1ar621 TYR 35 HD2 0.17 0.03 -0.02 -0.04 7.15 7.29 1ar621 TYR 35 HE2 0.20 0.05 0.04 -0.04 6.85 7.10 1ar621 GLY 36 H 0.08 0.48 -0.29 -0.55 8.43 8.15 1ar621 GLY 36 HA2 0.10 -0.02 0.25 -0.51 4.01 3.83 1ar621 GLY 36 HA3 0.11 -0.00 0.40 -0.51 4.01 4.01 1ar621 ARG 37 H 0.16 0.56 -0.44 -0.55 8.46 8.19 1ar621 ARG 37 HA 0.16 0.10 0.94 -0.75 4.34 4.77 1ar621 ARG 37 HB2 0.18 0.06 0.07 -0.04 1.90 2.18 1ar621 ARG 37 HB3 0.13 0.01 -0.07 -0.04 1.80 1.83 1ar621 ARG 37 HG2 0.14 0.11 -0.18 -0.04 1.67 1.70 1ar621 ARG 37 HG3 0.13 -0.04 -0.02 -0.04 1.67 1.69 1ar621 ARG 37 HD2 0.11 0.01 0.01 -0.04 3.22 3.31 1ar621 ARG 37 HD3 0.08 -0.05 -0.02 -0.04 3.22 3.19 1ar621 TRP 38 H 0.31 0.11 0.09 -0.55 7.97 7.94 1ar621 TRP 38 HA 0.00 0.09 0.53 -0.75 4.62 4.48 1ar621 TRP 38 HB2 0.00 -0.02 0.06 -0.04 3.23 3.24 1ar621 TRP 38 HB3 0.00 0.00 0.03 -0.04 3.23 3.22 1ar621 TRP 38 HD1 -0.02 0.23 -0.07 -0.04 7.22 7.31 1ar621 TRP 38 HE1 -0.04 -0.06 -0.04 -0.04 10.20 10.02 1ar621 TRP 38 HE3 -0.01 0.01 -0.08 -0.04 7.59 7.46 1ar621 TRP 38 HZ2 -0.03 -0.03 -0.04 -0.04 7.44 7.29 1ar621 TRP 38 HZ3 -0.02 -0.01 -0.09 -0.04 7.13 6.97 1ar621 TRP 38 HH2 -0.02 -0.02 -0.06 -0.04 7.19 7.04 1ar621 PRO 39 HA -0.04 0.03 0.58 -0.51 4.44 4.51 1ar621 PRO 39 HB2 -0.17 -0.04 -0.22 -0.04 2.28 1.80 1ar621 PRO 39 HB3 -0.19 -0.01 0.08 -0.04 2.02 1.86 1ar621 PRO 39 HG2 -0.47 -0.03 -0.09 -0.04 2.03 1.40 1ar621 PRO 39 HG3 -0.39 0.13 -0.11 -0.04 2.03 1.61 1ar621 PRO 39 HD2 -1.87 0.04 0.10 -0.04 3.68 1.92 1ar621 PRO 39 HD3 -0.65 0.23 -0.09 -0.04 3.65 3.09 1ar621 GLU 40 H -0.04 0.21 0.18 -0.55 8.60 8.41 1ar621 GLU 40 HA 0.03 0.10 0.76 -0.75 4.29 4.43 1ar621 GLU 40 HB2 0.08 -0.03 0.09 -0.04 2.09 2.18 1ar621 GLU 40 HB3 0.09 0.09 -0.19 -0.04 1.99 1.94 1ar621 GLU 40 HG2 0.05 -0.05 0.01 -0.04 2.34 2.31 1ar621 GLU 40 HG3 0.04 0.14 -0.28 -0.04 2.34 2.20 1ar621 TYR 41 H 0.19 0.07 0.09 -0.55 8.29 8.08 1ar621 TYR 41 HA -0.05 0.25 0.87 -0.75 4.56 4.87 1ar621 TYR 41 HB2 -0.01 -0.05 0.03 -0.04 3.06 2.99 1ar621 TYR 41 HB3 -0.04 0.07 0.01 -0.04 2.98 2.98 1ar621 TYR 41 HD2 -0.04 -0.00 -0.03 -0.04 7.15 7.04 1ar621 TYR 41 HE2 -0.02 0.09 -0.13 -0.04 6.85 6.75 1ar621 LEU 42 H 0.07 0.13 0.08 -0.55 8.37 8.09 1ar621 LEU 42 HA 0.03 0.07 0.61 -0.75 4.35 4.30 1ar621 LEU 42 HB2 -0.05 0.09 0.08 -0.04 1.64 1.72 1ar621 LEU 42 HB3 0.00 -0.05 0.09 -0.04 1.64 1.65 1ar621 LEU 42 HG 0.01 0.01 -0.34 -0.04 1.64 1.28 1ar621 LEU 42 HD13 0.02 0.03 -0.19 -0.04 0.93 0.74 1ar621 LEU 42 HD23 -0.03 0.00 -0.11 -0.04 0.89 0.70 1ar621 ARG 43 H 0.04 0.16 0.14 -0.55 8.46 8.25 1ar621 ARG 43 HA 0.03 0.12 0.49 -0.75 4.34 4.23 1ar621 ARG 43 HB2 0.03 -0.09 -0.00 -0.04 1.90 1.79 1ar621 ARG 43 HB3 0.03 -0.09 0.04 -0.04 1.80 1.73 1ar621 ARG 43 HG2 0.04 0.02 0.03 -0.04 1.67 1.72 1ar621 ARG 43 HG3 0.05 0.13 0.09 -0.04 1.67 1.90 1ar621 ARG 43 HD2 0.03 -0.06 -0.02 -0.04 3.22 3.13 1ar621 ARG 43 HD3 0.03 -0.00 -0.00 -0.04 3.22 3.20 1ar621 ASP 44 H 0.01 0.16 0.15 -0.55 8.40 8.17 1ar621 ASP 44 HA 0.01 0.13 0.24 -0.75 4.63 4.25 1ar621 ASP 44 HB2 0.01 -0.04 0.10 -0.04 2.71 2.74 1ar621 ASP 44 HB3 0.01 0.06 0.04 -0.04 2.70 2.76 1ar621 SER 45 H 0.01 0.03 -0.19 -0.55 8.46 7.77 1ar621 SER 45 HA 0.01 0.13 0.48 -0.75 4.49 4.36 1ar621 SER 45 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 1ar621 SER 45 HB3 0.01 -0.03 0.07 -0.04 3.93 3.95 1ar621 GLU 46 H 0.02 0.24 -0.39 -0.55 8.60 7.92 1ar621 GLU 46 HA 0.02 0.23 0.91 -0.75 4.29 4.69 1ar621 GLU 46 HB2 0.03 -0.04 -0.00 -0.04 2.09 2.03 1ar621 GLU 46 HB3 0.03 -0.02 0.10 -0.04 1.99 2.06 1ar621 GLU 46 HG2 0.02 0.07 -0.05 -0.04 2.34 2.34 1ar621 GLU 46 HG3 0.02 -0.13 -0.23 -0.04 2.34 1.97 1ar621 ALA 47 H 0.01 0.19 -0.21 -0.55 8.40 7.84 1ar621 ALA 47 HA 0.01 -0.04 0.33 -0.75 4.34 3.88 1ar621 ALA 47 HB3 0.01 0.03 -0.04 -0.04 1.41 1.36 1ar621 ASN 48 H 0.00 0.08 0.04 -0.55 8.53 8.11 1ar621 ASN 48 HA 0.02 0.17 0.64 -0.75 4.76 4.83 1ar621 ASN 48 HB2 0.01 0.11 -0.16 -0.04 2.88 2.81 1ar621 ASN 48 HB3 0.01 -0.05 0.10 -0.04 2.79 2.81 1ar621 ASN 48 HD21 0.03 -0.05 -0.03 -0.04 7.03 6.93 1ar621 ASN 48 HD22 0.02 0.07 0.06 -0.04 7.74 7.85 1ar621 PRO 49 HA 0.04 0.03 0.52 -0.51 4.44 4.52 1ar621 PRO 49 HB2 0.03 0.04 -0.04 -0.04 2.28 2.27 1ar621 PRO 49 HB3 0.05 0.01 0.07 -0.04 2.02 2.10 1ar621 PRO 49 HG2 -0.02 0.05 0.01 -0.04 2.03 2.03 1ar621 PRO 49 HG3 -0.03 0.04 -0.00 -0.04 2.03 2.00 1ar621 PRO 49 HD2 -0.01 -0.02 0.18 -0.04 3.68 3.78 1ar621 PRO 49 HD3 -0.01 0.14 0.13 -0.04 3.65 3.87 1ar621 VAL 50 H 0.04 0.07 0.17 -0.55 8.24 7.96 1ar621 VAL 50 HA 0.02 0.23 0.51 -0.75 4.13 4.14 1ar621 VAL 50 HB 0.02 -0.01 0.05 -0.04 2.12 2.14 1ar621 VAL 50 HG13 0.02 0.02 -0.01 -0.04 0.97 0.96 1ar621 VAL 50 HG23 0.03 -0.02 -0.04 -0.04 0.95 0.87 1ar621 ASP 51 H 0.04 -0.05 -0.10 -0.55 8.40 7.74 1ar621 ASP 51 HA 0.03 0.05 0.56 -0.75 4.63 4.52 1ar621 ASP 51 HB2 0.05 0.07 0.07 -0.04 2.71 2.86 1ar621 ASP 51 HB3 0.05 -0.02 0.11 -0.04 2.70 2.80 1ar621 GLN 52 H 0.03 0.04 0.15 -0.55 8.47 8.14 1ar621 GLN 52 HA 0.01 0.09 0.44 -0.75 4.36 4.15 1ar621 GLN 52 HB2 0.02 -0.09 0.19 -0.04 2.15 2.24 1ar621 GLN 52 HB3 0.03 0.04 0.01 -0.04 2.02 2.06 1ar621 GLN 52 HG2 0.01 -0.04 0.08 -0.04 2.40 2.41 1ar621 GLN 52 HG3 0.01 -0.04 0.04 -0.04 2.39 2.35 1ar621 GLN 52 HE21 -0.02 -0.10 0.03 -0.04 6.97 6.83 1ar621 GLN 52 HE22 0.00 0.37 -0.02 -0.04 7.69 8.00 1ar621 PRO 53 HA 0.02 0.21 0.68 -0.51 4.44 4.84 1ar621 PRO 53 HB2 -0.01 -0.03 -0.13 -0.04 2.28 2.07 1ar621 PRO 53 HB3 -0.02 -0.01 -0.01 -0.04 2.02 1.94 1ar621 PRO 53 HG2 -0.02 -0.03 0.02 -0.04 2.03 1.96 1ar621 PRO 53 HG3 -0.01 0.05 0.01 -0.04 2.03 2.04 1ar621 PRO 53 HD2 -0.01 -0.00 0.21 -0.04 3.68 3.85 1ar621 PRO 53 HD3 0.00 0.36 0.20 -0.04 3.65 4.17 1ar621 THR 54 H 0.01 0.63 0.37 -0.55 8.28 8.74 1ar621 THR 54 HA 0.06 0.13 0.81 -0.75 4.39 4.63 1ar621 THR 54 HB -0.03 -0.02 0.18 -0.04 4.32 4.40 1ar621 THR 54 HG23 0.11 -0.01 -0.13 -0.04 1.22 1.14 1ar621 GLU 55 H 0.04 0.21 0.01 -0.55 8.60 8.31 1ar621 GLU 55 HA 0.15 0.39 1.06 -0.75 4.29 5.14 1ar621 GLU 55 HB2 -0.03 -0.03 0.17 -0.04 2.09 2.15 1ar621 GLU 55 HB3 0.09 -0.03 0.09 -0.04 1.99 2.09 1ar621 GLU 55 HG2 0.08 0.09 -0.08 -0.04 2.34 2.39 1ar621 GLU 55 HG3 -0.02 -0.05 -0.52 -0.04 2.34 1.71 1ar621 PRO 56 HA 0.08 0.08 0.16 -0.51 4.44 4.26 1ar621 PRO 56 HB2 0.14 -0.09 -0.11 -0.04 2.28 2.18 1ar621 PRO 56 HB3 0.09 0.05 -0.01 -0.04 2.02 2.10 1ar621 PRO 56 HG2 0.33 0.03 -0.06 -0.04 2.03 2.29 1ar621 PRO 56 HG3 0.13 0.08 -0.06 -0.04 2.03 2.14 1ar621 PRO 56 HD2 0.28 0.31 0.09 -0.04 3.68 4.32 1ar621 PRO 56 HD3 0.31 0.19 -0.23 -0.04 3.65 3.88 1ar621 ASP 57 H 0.14 0.12 -0.50 -0.55 8.40 7.62 1ar621 ASP 57 HA 0.11 0.02 0.30 -0.75 4.63 4.31 1ar621 ASP 57 HB2 0.06 0.10 -0.02 -0.04 2.71 2.82 1ar621 ASP 57 HB3 0.05 0.11 -0.08 -0.04 2.70 2.73 1ar621 VAL 58 H 0.03 0.17 0.24 -0.55 8.24 8.13 1ar621 VAL 58 HA 0.00 0.15 0.09 -0.75 4.13 3.62 1ar621 VAL 58 HB -0.00 -0.04 0.07 -0.04 2.12 2.11 1ar621 VAL 58 HG13 0.00 0.00 0.11 -0.04 0.97 1.05 1ar621 VAL 58 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 1ar621 ALA 59 H 0.05 0.36 -0.20 -0.55 8.40 8.07 1ar621 ALA 59 HA 0.05 0.03 0.37 -0.75 4.34 4.05 1ar621 ALA 59 HB3 0.07 -0.00 0.04 -0.04 1.41 1.48 1ar621 ALA 60 H 0.12 0.29 -0.45 -0.55 8.40 7.81 1ar621 ALA 60 HA 0.32 0.13 0.88 -0.75 4.34 4.92 1ar621 ALA 60 HB3 0.35 -0.00 -0.15 -0.04 1.41 1.56 1ar621 CYS 61 H 0.06 0.56 -0.05 -0.55 8.50 8.52 1ar621 CYS 61 HA -0.06 0.30 0.77 -0.75 4.58 4.84 1ar621 CYS 61 HB2 -0.01 -0.09 0.02 -0.04 2.97 2.85 1ar621 CYS 61 HB3 -0.08 0.05 0.11 -0.04 2.97 3.01 1ar621 ARG 62 H -0.19 0.56 0.02 -0.55 8.46 8.30 1ar621 ARG 62 HA -0.32 0.08 0.36 -0.75 4.34 3.71 1ar621 ARG 62 HB2 -0.21 -0.05 0.01 -0.04 1.90 1.61 1ar621 ARG 62 HB3 -0.15 0.08 -0.26 -0.04 1.80 1.43 1ar621 ARG 62 HG2 -0.30 0.00 -0.39 -0.04 1.67 0.94 1ar621 ARG 62 HG3 -0.91 0.02 -0.42 -0.04 1.67 0.32 1ar621 ARG 62 HD2 -0.07 0.12 -0.15 -0.04 3.22 3.08 1ar621 ARG 62 HD3 -0.15 -0.05 -0.11 -0.04 3.22 2.87 1ar621 PHE 63 H -0.16 0.14 0.03 -0.55 8.34 7.80 1ar621 PHE 63 HA -0.15 0.17 0.40 -0.75 4.62 4.28 1ar621 PHE 63 HB2 -0.12 -0.05 0.03 -0.04 3.15 2.98 1ar621 PHE 63 HB3 -0.09 0.02 -0.21 -0.04 3.06 2.74 1ar621 PHE 63 HD2 -0.08 0.01 -0.37 -0.04 7.28 6.80 1ar621 PHE 63 HE2 -0.08 0.03 -0.30 -0.04 7.38 7.00 1ar621 PHE 63 HZ -0.09 -0.02 -0.21 -0.04 7.32 6.96 1ar621 TYR 64 H 0.11 0.78 0.38 -0.55 8.29 9.01 1ar621 TYR 64 HA 0.04 0.12 0.98 -0.75 4.56 4.95 1ar621 TYR 64 HB2 -0.02 0.04 0.24 -0.04 3.06 3.28 1ar621 TYR 64 HB3 0.01 -0.01 0.05 -0.04 2.98 2.99 1ar621 TYR 64 HD2 -0.02 0.05 0.11 -0.04 7.15 7.25 1ar621 TYR 64 HE2 0.02 0.03 0.03 -0.04 6.85 6.90 1ar621 THR 65 H 0.10 0.16 0.14 -0.55 8.28 8.13 1ar621 THR 65 HA -0.01 0.23 1.22 -0.75 4.39 5.08 1ar621 THR 65 HB 0.02 -0.06 0.17 -0.04 4.32 4.41 1ar621 THR 65 HG23 -0.04 0.04 -0.14 -0.04 1.22 1.05 1ar621 LEU 66 H -0.09 0.58 0.29 -0.55 8.37 8.60 1ar621 LEU 66 HA -0.01 0.05 0.49 -0.75 4.35 4.12 1ar621 LEU 66 HB2 -0.16 0.03 0.03 -0.04 1.64 1.49 1ar621 LEU 66 HB3 -0.03 0.01 0.19 -0.04 1.64 1.77 1ar621 LEU 66 HG -0.29 0.03 0.01 -0.04 1.64 1.35 1ar621 LEU 66 HD13 -0.46 -0.01 0.01 -0.04 0.93 0.44 1ar621 LEU 66 HD23 -0.07 -0.03 -0.13 -0.04 0.89 0.61 1ar621 ASP 67 H 0.04 0.09 0.11 -0.55 8.40 8.10 1ar621 ASP 67 HA 0.01 -0.00 0.50 -0.75 4.63 4.39 1ar621 ASP 67 HB2 0.07 0.03 0.12 -0.04 2.71 2.88 1ar621 ASP 67 HB3 0.04 0.08 0.03 -0.04 2.70 2.81 1ar621 THR 68 H -0.00 0.04 0.22 -0.55 8.28 7.99 1ar621 THR 68 HA -0.05 0.11 0.72 -0.75 4.39 4.41 1ar621 THR 68 HB -0.01 -0.08 0.14 -0.04 4.32 4.34 1ar621 THR 68 HG23 -0.04 0.03 -0.15 -0.04 1.22 1.02 1ar621 VAL 69 H -0.09 0.42 0.37 -0.55 8.24 8.40 1ar621 VAL 69 HA 0.04 0.20 0.99 -0.75 4.13 4.61 1ar621 VAL 69 HB 0.05 -0.07 0.14 -0.04 2.12 2.20 1ar621 VAL 69 HG13 0.09 0.05 -0.02 -0.04 0.97 1.05 1ar621 VAL 69 HG23 -0.81 -0.00 -0.09 -0.04 0.95 0.01 1ar621 SER 70 H 0.18 0.19 0.15 -0.55 8.46 8.44 1ar621 SER 70 HA 0.12 0.19 1.15 -0.75 4.49 5.19 1ar621 SER 70 HB2 0.10 0.02 -0.13 -0.04 3.95 3.90 1ar621 SER 70 HB3 0.17 -0.03 0.10 -0.04 3.93 4.13 1ar621 TRP 71 H 0.33 0.72 0.31 -0.55 7.97 8.79 1ar621 TRP 71 HA 0.56 0.04 0.79 -0.75 4.62 5.26 1ar621 TRP 71 HB2 0.12 -0.01 -0.03 -0.04 3.23 3.27 1ar621 TRP 71 HB3 0.11 0.08 0.15 -0.04 3.23 3.52 1ar621 TRP 71 HD1 0.31 -0.00 0.09 -0.04 7.22 7.58 1ar621 TRP 71 HE1 0.17 0.01 -0.02 -0.04 10.20 10.31 1ar621 TRP 71 HE3 0.03 0.07 -0.16 -0.04 7.59 7.49 1ar621 TRP 71 HZ2 0.12 0.09 -0.11 -0.04 7.44 7.50 1ar621 TRP 71 HZ3 0.03 0.05 -0.21 -0.04 7.13 6.96 1ar621 TRP 71 HH2 0.08 -0.09 -0.46 -0.04 7.19 6.68 1ar621 THR 72 H 0.55 0.15 0.23 -0.55 8.28 8.67 1ar621 THR 72 HA 0.03 0.37 0.95 -0.75 4.39 4.98 1ar621 THR 72 HB 0.08 0.05 0.18 -0.04 4.32 4.59 1ar621 THR 72 HG23 0.14 0.04 -0.20 -0.04 1.22 1.16 1ar621 LYS 73 H 0.03 0.30 0.16 -0.55 8.42 8.36 1ar621 LYS 73 HA 0.06 0.08 0.45 -0.75 4.32 4.16 1ar621 LYS 73 HB2 0.04 -0.04 0.18 -0.04 1.87 2.01 1ar621 LYS 73 HB3 0.04 0.01 0.13 -0.04 1.79 1.92 1ar621 LYS 73 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.39 1ar621 LYS 73 HG3 0.01 0.16 0.10 -0.04 1.46 1.69 1ar621 LYS 73 HD2 0.02 -0.08 0.09 -0.04 1.69 1.68 1ar621 LYS 73 HD3 0.00 0.30 0.12 -0.04 1.68 2.05 1ar621 LYS 73 HE2 0.01 0.09 0.12 -0.04 2.99 3.16 1ar621 LYS 73 HE3 0.00 -0.08 0.05 -0.04 2.99 2.92 1ar621 GLU 74 H 0.09 0.00 -0.30 -0.55 8.60 7.85 1ar621 GLU 74 HA 0.06 0.25 0.67 -0.75 4.29 4.51 1ar621 GLU 74 HB2 0.04 -0.00 0.01 -0.04 2.09 2.10 1ar621 GLU 74 HB3 0.04 0.01 0.10 -0.04 1.99 2.10 1ar621 GLU 74 HG2 0.06 -0.01 0.00 -0.04 2.34 2.35 1ar621 GLU 74 HG3 0.04 0.01 0.01 -0.04 2.34 2.35 1ar621 SER 75 H 0.19 0.40 -0.26 -0.55 8.46 8.24 1ar621 SER 75 HA -0.07 0.02 0.56 -0.75 4.49 4.25 1ar621 SER 75 HB2 0.40 0.12 0.21 -0.04 3.95 4.63 1ar621 SER 75 HB3 -0.45 -0.03 0.07 -0.04 3.93 3.47 1ar621 ARG 76 H -0.22 0.16 0.30 -0.55 8.46 8.14 1ar621 ARG 76 HA -0.07 0.26 1.03 -0.75 4.34 4.80 1ar621 ARG 76 HB2 -0.06 0.34 -0.02 -0.04 1.90 2.12 1ar621 ARG 76 HB3 -0.00 -0.14 -0.07 -0.04 1.80 1.55 1ar621 ARG 76 HG2 -0.03 0.12 0.13 -0.04 1.67 1.84 1ar621 ARG 76 HG3 0.02 -0.34 0.08 -0.04 1.67 1.38 1ar621 ARG 76 HD2 0.01 0.16 -0.32 -0.04 3.22 3.02 1ar621 ARG 76 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 1ar621 GLY 77 H -0.85 0.05 0.11 -0.55 8.43 7.20 1ar621 GLY 77 HA2 -0.44 0.12 0.47 -0.51 4.01 3.65 1ar621 GLY 77 HA3 -0.09 0.17 0.95 -0.51 4.01 4.54 1ar621 TRP 78 H 0.48 0.67 0.40 -0.55 7.97 8.97 1ar621 TRP 78 HA -0.19 0.26 1.18 -0.75 4.62 5.11 1ar621 TRP 78 HB2 0.01 -0.08 0.06 -0.04 3.23 3.18 1ar621 TRP 78 HB3 -0.81 0.15 0.14 -0.04 3.23 2.67 1ar621 TRP 78 HD1 -0.23 0.15 0.03 -0.04 7.22 7.12 1ar621 TRP 78 HE1 0.02 -0.02 -0.00 -0.04 10.20 10.16 1ar621 TRP 78 HE3 -0.00 0.17 0.01 -0.04 7.59 7.72 1ar621 TRP 78 HZ2 0.13 0.24 -0.11 -0.04 7.44 7.65 1ar621 TRP 78 HZ3 -0.43 -0.00 -0.17 -0.04 7.13 6.48 1ar621 TRP 78 HH2 -0.09 -0.06 -0.04 -0.04 7.19 6.95 1ar621 TRP 79 H -0.79 0.63 0.28 -0.55 7.97 7.54 1ar621 TRP 79 HA 0.15 0.32 0.94 -0.75 4.62 5.28 1ar621 TRP 79 HB2 -0.07 0.07 0.06 -0.04 3.23 3.25 1ar621 TRP 79 HB3 -0.08 -0.01 -0.15 -0.04 3.23 2.95 1ar621 TRP 79 HD1 -1.09 -0.06 -0.58 -0.04 7.22 5.45 1ar621 TRP 79 HE1 -0.39 0.22 -0.09 -0.04 10.20 9.90 1ar621 TRP 79 HE3 -0.08 -0.00 -0.44 -0.04 7.59 7.03 1ar621 TRP 79 HZ2 0.07 -0.01 0.02 -0.04 7.44 7.48 1ar621 TRP 79 HZ3 0.03 0.09 -0.04 -0.04 7.13 7.17 1ar621 TRP 79 HH2 0.18 0.21 0.00 -0.04 7.19 7.54 1ar621 TRP 80 H 0.59 0.62 0.40 -0.55 7.97 9.03 1ar621 TRP 80 HA 0.12 0.14 0.80 -0.75 4.62 4.92 1ar621 TRP 80 HB2 0.05 -0.06 0.00 -0.04 3.23 3.18 1ar621 TRP 80 HB3 0.02 -0.03 0.05 -0.04 3.23 3.24 1ar621 TRP 80 HD1 -0.05 -0.01 0.02 -0.04 7.22 7.13 1ar621 TRP 80 HE1 -0.08 0.42 -0.19 -0.04 10.20 10.30 1ar621 TRP 80 HE3 0.09 0.05 -0.26 -0.04 7.59 7.43 1ar621 TRP 80 HZ2 -0.14 0.10 -0.04 -0.04 7.44 7.32 1ar621 TRP 80 HZ3 0.04 -0.04 -0.21 -0.04 7.13 6.87 1ar621 TRP 80 HH2 -0.37 -0.04 -0.09 -0.04 7.19 6.64 1ar621 LYS 81 H 0.33 0.17 0.20 -0.55 8.42 8.57 1ar621 LYS 81 HA 0.21 0.31 1.18 -0.75 4.32 5.26 1ar621 LYS 81 HB2 0.20 -0.09 0.09 -0.04 1.87 2.03 1ar621 LYS 81 HB3 0.14 0.02 0.06 -0.04 1.79 1.97 1ar621 LYS 81 HG2 0.44 -0.04 -0.15 -0.04 1.46 1.67 1ar621 LYS 81 HG3 0.18 0.10 -0.01 -0.04 1.46 1.68 1ar621 LYS 81 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.65 1ar621 LYS 81 HD3 0.17 0.09 0.01 -0.04 1.68 1.91 1ar621 LYS 81 HE2 -0.28 0.02 -0.02 -0.04 2.99 2.67 1ar621 LYS 81 HE3 -0.39 -0.04 -0.08 -0.04 2.99 2.43 1ar621 LEU 82 H 0.11 0.93 0.34 -0.55 8.37 9.20 1ar621 LEU 82 HA -0.02 -0.01 0.82 -0.75 4.35 4.39 1ar621 LEU 82 HB2 -0.06 0.02 0.05 -0.04 1.64 1.60 1ar621 LEU 82 HB3 -0.66 0.06 -0.07 -0.04 1.64 0.92 1ar621 LEU 82 HG -0.13 -0.05 -0.52 -0.04 1.64 0.90 1ar621 LEU 82 HD13 -0.63 0.01 -0.23 -0.04 0.93 0.04 1ar621 LEU 82 HD23 -0.43 0.01 -0.15 -0.04 0.89 0.28 1ar621 PRO 83 HA 0.08 0.03 0.33 -0.51 4.44 4.37 1ar621 PRO 83 HB2 0.46 0.02 -0.02 -0.04 2.28 2.70 1ar621 PRO 83 HB3 0.55 0.04 0.04 -0.04 2.02 2.61 1ar621 PRO 83 HG2 0.16 0.14 -0.07 -0.04 2.03 2.22 1ar621 PRO 83 HG3 0.21 0.02 0.07 -0.04 2.03 2.29 1ar621 PRO 83 HD2 0.11 0.23 0.24 -0.04 3.68 4.23 1ar621 PRO 83 HD3 0.21 0.08 0.46 -0.04 3.65 4.36 1ar621 ASP 84 H 0.11 0.15 -0.25 -0.55 8.40 7.86 1ar621 ASP 84 HA 0.11 0.06 0.27 -0.75 4.63 4.32 1ar621 ASP 84 HB2 0.09 0.09 -0.00 -0.04 2.71 2.85 1ar621 ASP 84 HB3 0.14 -0.01 0.04 -0.04 2.70 2.83 1ar621 ALA 85 H 0.12 0.75 0.05 -0.55 8.40 8.77 1ar621 ALA 85 HA 0.14 -0.03 0.03 -0.75 4.34 3.73 1ar621 ALA 85 HB3 0.09 -0.01 0.01 -0.04 1.41 1.45 1ar621 LEU 86 H 0.07 0.53 -0.37 -0.55 8.37 8.05 1ar621 LEU 86 HA -0.03 0.15 0.84 -0.75 4.35 4.56 1ar621 LEU 86 HB2 0.02 0.11 0.04 -0.04 1.64 1.77 1ar621 LEU 86 HB3 -0.20 -0.05 0.13 -0.04 1.64 1.48 1ar621 LEU 86 HG -0.14 -0.06 -0.18 -0.04 1.64 1.22 1ar621 LEU 86 HD13 -0.22 -0.00 -0.11 -0.04 0.93 0.56 1ar621 LEU 86 HD23 -0.08 0.03 -0.15 -0.04 0.89 0.65 1ar621 ARG 87 H 0.13 0.54 -0.13 -0.55 8.46 8.44 1ar621 ARG 87 HA 0.07 0.02 0.21 -0.75 4.34 3.89 1ar621 ARG 87 HB2 0.19 -0.00 0.05 -0.04 1.90 2.10 1ar621 ARG 87 HB3 0.11 0.03 0.10 -0.04 1.80 2.00 1ar621 ARG 87 HG2 0.13 0.03 0.07 -0.04 1.67 1.86 1ar621 ARG 87 HG3 0.19 -0.03 -0.23 -0.04 1.67 1.57 1ar621 ARG 87 HD2 0.29 -0.01 -0.03 -0.04 3.22 3.43 1ar621 ARG 87 HD3 0.15 0.02 0.05 -0.04 3.22 3.40 1ar621 ASP 88 H 0.08 0.12 -0.39 -0.55 8.40 7.66 1ar621 ASP 88 HA 0.11 0.24 0.95 -0.75 4.63 5.18 1ar621 ASP 88 HB2 0.06 -0.01 0.06 -0.04 2.71 2.78 1ar621 ASP 88 HB3 0.05 -0.02 0.20 -0.04 2.70 2.89 1ar621 MET 89 H -0.00 0.69 -0.09 -0.55 8.47 8.53 1ar621 MET 89 HA -0.15 0.09 0.85 -0.75 4.52 4.55 1ar621 MET 89 HB2 -0.46 0.13 0.30 -0.04 2.15 2.09 1ar621 MET 89 HB3 -1.68 -0.02 0.10 -0.04 2.03 0.39 1ar621 MET 89 HG2 -0.10 -0.08 -0.03 -0.04 2.63 2.37 1ar621 MET 89 HG3 -0.23 0.02 0.06 -0.04 2.56 2.37 1ar621 MET 89 HE3 0.02 0.04 -0.16 -0.04 2.10 1.96 1ar621 GLY 90 H 0.01 0.24 0.20 -0.55 8.43 8.34 1ar621 GLY 90 HA2 0.10 0.08 0.34 -0.51 4.01 4.02 1ar621 GLY 90 HA3 0.21 0.02 0.38 -0.51 4.01 4.11 1ar621 LEU 91 H 0.19 0.24 0.20 -0.55 8.37 8.45 1ar621 LEU 91 HA 0.07 0.05 0.51 -0.75 4.35 4.22 1ar621 LEU 91 HB2 0.13 0.27 0.08 -0.04 1.64 2.07 1ar621 LEU 91 HB3 0.07 -0.04 0.02 -0.04 1.64 1.64 1ar621 LEU 91 HG 0.08 -0.05 0.01 -0.04 1.64 1.63 1ar621 LEU 91 HD13 0.06 0.01 0.03 -0.04 0.93 0.99 1ar621 LEU 91 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 1ar621 PHE 92 H 0.27 0.25 -0.10 -0.55 8.34 8.21 1ar621 PHE 92 HA 0.07 -0.01 0.49 -0.75 4.62 4.42 1ar621 PHE 92 HB2 0.19 0.03 0.17 -0.04 3.15 3.51 1ar621 PHE 92 HB3 -0.12 0.20 0.21 -0.04 3.06 3.30 1ar621 PHE 92 HD2 0.08 0.07 -0.11 -0.04 7.28 7.28 1ar621 PHE 92 HE2 0.12 -0.01 -0.14 -0.04 7.38 7.31 1ar621 PHE 92 HZ 0.22 -0.03 -0.09 -0.04 7.32 7.38 1ar621 GLY 93 H 0.10 0.63 -0.11 -0.55 8.43 8.50 1ar621 GLY 93 HA2 -0.15 -0.01 0.30 -0.51 4.01 3.64 1ar621 GLY 93 HA3 0.06 0.14 0.10 -0.51 4.01 3.80 1ar621 GLN 94 H 0.03 0.35 -0.27 -0.55 8.47 8.04 1ar621 GLN 94 HA 0.14 0.05 0.41 -0.75 4.36 4.21 1ar621 GLN 94 HB2 0.04 0.01 0.10 -0.04 2.15 2.26 1ar621 GLN 94 HB3 0.12 -0.03 -0.05 -0.04 2.02 2.02 1ar621 GLN 94 HG2 0.08 0.19 -0.03 -0.04 2.40 2.59 1ar621 GLN 94 HG3 0.08 -0.06 -0.06 -0.04 2.39 2.31 1ar621 GLN 94 HE21 0.07 0.00 -0.06 -0.04 6.97 6.94 1ar621 GLN 94 HE22 0.08 0.03 -0.09 -0.04 7.69 7.67 1ar621 ASN 95 H -0.16 0.54 -0.21 -0.55 8.53 8.16 1ar621 ASN 95 HA -0.14 -0.02 0.36 -0.75 4.76 4.21 1ar621 ASN 95 HB2 -0.44 0.20 0.20 -0.04 2.88 2.80 1ar621 ASN 95 HB3 -1.41 -0.05 -0.04 -0.04 2.79 1.25 1ar621 ASN 95 HD21 -0.02 -0.09 -0.04 -0.04 7.03 6.84 1ar621 ASN 95 HD22 -0.03 0.22 -0.00 -0.04 7.74 7.89 1ar621 MET 96 H -0.55 0.57 -0.25 -0.55 8.47 7.70 1ar621 MET 96 HA -0.26 -0.01 0.36 -0.75 4.52 3.86 1ar621 MET 96 HB2 -0.66 -0.04 0.02 -0.04 2.15 1.42 1ar621 MET 96 HB3 -0.50 0.17 0.18 -0.04 2.03 1.84 1ar621 MET 96 HG2 -0.61 0.04 -0.26 -0.04 2.63 1.76 1ar621 MET 96 HG3 -0.15 -0.10 -0.07 -0.04 2.56 2.19 1ar621 MET 96 HE3 -0.39 -0.01 -0.17 -0.04 2.10 1.49 1ar621 TYR 97 H -0.08 0.61 -0.00 -0.55 8.29 8.27 1ar621 TYR 97 HA -0.02 0.06 0.42 -0.75 4.56 4.27 1ar621 TYR 97 HB2 -0.10 0.07 0.14 -0.04 3.06 3.13 1ar621 TYR 97 HB3 -0.14 -0.04 0.16 -0.04 2.98 2.92 1ar621 TYR 97 HD2 -0.01 0.01 0.02 -0.04 7.15 7.12 1ar621 TYR 97 HE2 0.06 0.03 -0.03 -0.04 6.85 6.86 1ar621 TYR 98 H 0.14 0.46 -0.30 -0.55 8.29 8.03 1ar621 TYR 98 HA -0.03 0.06 0.70 -0.75 4.56 4.53 1ar621 TYR 98 HB2 -0.13 0.18 0.07 -0.04 3.06 3.13 1ar621 TYR 98 HB3 -0.32 -0.10 -0.04 -0.04 2.98 2.48 1ar621 TYR 98 HD2 -0.07 0.24 0.00 -0.04 7.15 7.28 1ar621 TYR 98 HE2 -0.03 -0.05 0.03 -0.04 6.85 6.75 1ar621 HIS 99 H 0.17 0.44 -0.25 -0.55 8.41 8.22 1ar621 HIS 99 HA 0.14 0.20 1.07 -0.75 4.63 5.28 1ar621 HIS 99 HB2 0.16 0.09 0.03 -0.04 3.26 3.50 1ar621 HIS 99 HB3 0.16 0.15 -0.07 -0.04 3.20 3.40 1ar621 HIS 99 HD2 0.11 -0.20 -0.58 -0.04 6.97 6.26 1ar621 HIS 99 HE1 -0.08 -0.08 -0.06 -0.04 7.75 7.49 1ar621 TYR 100 H 0.32 0.58 0.32 -0.55 8.29 8.95 1ar621 TYR 100 HA 0.09 0.01 0.57 -0.75 4.56 4.47 1ar621 TYR 100 HB2 0.07 0.01 0.17 -0.04 3.06 3.27 1ar621 TYR 100 HB3 0.10 -0.00 0.29 -0.04 2.98 3.32 1ar621 TYR 100 HD2 0.06 -0.02 0.02 -0.04 7.15 7.18 1ar621 TYR 100 HE2 0.05 -0.03 -0.03 -0.04 6.85 6.79 1ar621 LEU 101 H 0.11 0.58 0.14 -0.55 8.37 8.65 1ar621 LEU 101 HA -0.15 0.28 0.96 -0.75 4.35 4.68 1ar621 LEU 101 HB2 -0.10 -0.12 0.04 -0.04 1.64 1.41 1ar621 LEU 101 HB3 -0.18 -0.01 -0.06 -0.04 1.64 1.35 1ar621 LEU 101 HG -1.06 -0.06 -0.26 -0.04 1.64 0.21 1ar621 LEU 101 HD13 -0.16 -0.02 -0.12 -0.04 0.93 0.59 1ar621 LEU 101 HD23 -0.63 0.04 -0.35 -0.04 0.89 -0.09 1ar621 GLY 102 H -0.08 0.66 0.46 -0.55 8.43 8.92 1ar621 GLY 102 HA2 -0.41 0.22 0.87 -0.51 4.01 4.18 1ar621 GLY 102 HA3 -0.11 0.03 0.43 -0.51 4.01 3.85 1ar621 ARG 103 H -0.62 0.65 0.48 -0.55 8.46 8.41 1ar621 ARG 103 HA -0.52 0.14 0.65 -0.75 4.34 3.86 1ar621 ARG 103 HB2 -1.57 0.01 0.17 -0.04 1.90 0.46 1ar621 ARG 103 HB3 -0.93 0.02 0.21 -0.04 1.80 1.06 1ar621 ARG 103 HG2 -0.39 -0.05 0.10 -0.04 1.67 1.29 1ar621 ARG 103 HG3 -0.44 -0.04 0.10 -0.04 1.67 1.25 1ar621 ARG 103 HD2 -0.45 0.48 0.18 -0.04 3.22 3.38 1ar621 ARG 103 HD3 -0.21 -0.13 0.03 -0.04 3.22 2.86 1ar621 SER 104 H -0.17 0.29 0.21 -0.55 8.46 8.24 1ar621 SER 104 HA -0.29 0.19 0.68 -0.75 4.49 4.31 1ar621 SER 104 HB2 -0.01 0.01 -0.26 -0.04 3.95 3.65 1ar621 SER 104 HB3 -0.13 -0.04 -0.07 -0.04 3.93 3.65 1ar621 GLY 105 H -0.34 0.61 0.23 -0.55 8.43 8.39 1ar621 GLY 105 HA2 -0.16 0.23 0.64 -0.51 4.01 4.21 1ar621 GLY 105 HA3 -0.23 -0.02 0.40 -0.51 4.01 3.65 1ar621 TYR 106 H -0.23 0.66 0.30 -0.55 8.29 8.47 1ar621 TYR 106 HA -0.19 0.28 0.94 -0.75 4.56 4.83 1ar621 TYR 106 HB2 -0.29 -0.07 -0.11 -0.04 3.06 2.55 1ar621 TYR 106 HB3 -0.19 0.01 -0.20 -0.04 2.98 2.56 1ar621 TYR 106 HD2 -0.20 0.02 -0.29 -0.04 7.15 6.64 1ar621 TYR 106 HE2 -0.01 0.01 -0.14 -0.04 6.85 6.67 1ar621 THR 107 H -0.10 0.60 0.21 -0.55 8.28 8.44 1ar621 THR 107 HA -0.14 0.24 1.02 -0.75 4.39 4.75 1ar621 THR 107 HB -0.02 -0.07 0.09 -0.04 4.32 4.29 1ar621 THR 107 HG23 0.18 -0.01 -0.27 -0.04 1.22 1.08 1ar621 VAL 108 H -0.11 0.86 0.18 -0.55 8.24 8.62 1ar621 VAL 108 HA -0.04 0.16 1.00 -0.75 4.13 4.50 1ar621 VAL 108 HB -0.16 -0.04 0.13 -0.04 2.12 2.00 1ar621 VAL 108 HG13 -0.17 -0.01 -0.23 -0.04 0.97 0.52 1ar621 VAL 108 HG23 -0.21 0.00 -0.19 -0.04 0.95 0.51 1ar621 HIS 109 H 0.01 0.81 0.26 -0.55 8.41 8.95 1ar621 HIS 109 HA -0.12 0.37 1.20 -0.75 4.63 5.33 1ar621 HIS 109 HB2 -0.13 -0.07 -0.15 -0.04 3.26 2.87 1ar621 HIS 109 HB3 -0.22 -0.01 0.15 -0.04 3.20 3.07 1ar621 HIS 109 HD2 -0.22 -0.05 -0.14 -0.04 6.97 6.52 1ar621 HIS 109 HE1 -0.09 -0.07 -0.22 -0.04 7.75 7.33 1ar621 VAL 110 H -0.28 0.51 0.20 -0.55 8.24 8.12 1ar621 VAL 110 HA -0.28 0.19 0.83 -0.75 4.13 4.11 1ar621 VAL 110 HB -0.22 -0.10 0.07 -0.04 2.12 1.82 1ar621 VAL 110 HG13 -0.22 0.01 -0.22 -0.04 0.97 0.50 1ar621 VAL 110 HG23 -0.21 0.00 -0.17 -0.04 0.95 0.54 1ar621 GLN 111 H -0.24 0.70 0.38 -0.55 8.47 8.76 1ar621 GLN 111 HA -0.24 0.22 1.04 -0.75 4.36 4.63 1ar621 GLN 111 HB2 -0.14 -0.03 0.21 -0.04 2.15 2.14 1ar621 GLN 111 HB3 -0.11 -0.03 0.03 -0.04 2.02 1.87 1ar621 GLN 111 HG2 -0.07 -0.02 -0.07 -0.04 2.40 2.20 1ar621 GLN 111 HG3 -0.41 -0.02 -0.50 -0.04 2.39 1.41 1ar621 GLN 111 HE21 -0.09 -0.10 -0.19 -0.04 6.97 6.55 1ar621 GLN 111 HE22 -0.16 0.35 0.09 -0.04 7.69 7.92 1ar621 CYS 112 H -0.09 0.74 0.16 -0.55 8.50 8.76 1ar621 CYS 112 HA -0.02 0.17 0.65 -0.75 4.58 4.62 1ar621 CYS 112 HB2 -0.05 -0.01 -0.19 -0.04 2.97 2.68 1ar621 CYS 112 HB3 0.02 -0.06 -0.01 -0.04 2.97 2.87 1ar621 ASN 113 H -0.03 0.13 0.16 -0.55 8.53 8.23 1ar621 ASN 113 HA -0.03 0.23 1.07 -0.75 4.76 5.28 1ar621 ASN 113 HB2 -0.05 -0.00 0.10 -0.04 2.88 2.88 1ar621 ASN 113 HB3 -0.04 -0.01 0.08 -0.04 2.79 2.78 1ar621 ASN 113 HD21 -0.05 -0.02 -0.01 -0.04 7.03 6.91 1ar621 ASN 113 HD22 -0.07 0.07 -0.09 -0.04 7.74 7.61 1ar621 ALA 114 H -0.09 0.12 -0.01 -0.55 8.40 7.88 1ar621 ALA 114 HA -0.35 0.15 0.60 -0.75 4.34 3.99 1ar621 ALA 114 HB3 -0.42 0.04 -0.02 -0.04 1.41 0.96 1ar621 SER 115 H -0.13 0.36 0.21 -0.55 8.46 8.36 1ar621 SER 115 HA 0.02 0.16 0.53 -0.75 4.49 4.45 1ar621 SER 115 HB2 0.19 0.01 0.16 -0.04 3.95 4.27 1ar621 SER 115 HB3 0.00 0.16 -0.17 -0.04 3.93 3.89 1ar621 LYS 116 H 0.12 0.18 0.15 -0.55 8.42 8.31 1ar621 LYS 116 HA -0.02 0.20 0.50 -0.75 4.32 4.24 1ar621 LYS 116 HB2 -0.03 -0.05 0.12 -0.04 1.87 1.87 1ar621 LYS 116 HB3 -0.26 0.04 0.12 -0.04 1.79 1.65 1ar621 LYS 116 HG2 -0.05 0.09 0.09 -0.04 1.46 1.56 1ar621 LYS 116 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 1ar621 LYS 116 HD2 0.04 -0.04 0.06 -0.04 1.69 1.71 1ar621 LYS 116 HD3 -0.02 -0.00 0.05 -0.04 1.68 1.67 1ar621 LYS 116 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1ar621 LYS 116 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1ar621 PHE 117 H 0.43 -0.07 -0.51 -0.55 8.34 7.64 1ar621 PHE 117 HA 0.10 0.23 0.88 -0.75 4.62 5.08 1ar621 PHE 117 HB2 0.34 -0.03 -0.02 -0.04 3.15 3.39 1ar621 PHE 117 HB3 0.15 -0.05 0.14 -0.04 3.06 3.26 1ar621 PHE 117 HD2 0.07 -0.05 -0.01 -0.04 7.28 7.26 1ar621 PHE 117 HE2 0.03 0.00 -0.02 -0.04 7.38 7.36 1ar621 PHE 117 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 1ar621 HIS 118 H 0.36 0.38 -0.02 -0.55 8.41 8.58 1ar621 HIS 118 HA 0.28 0.20 1.18 -0.75 4.63 5.53 1ar621 HIS 118 HB2 -0.00 -0.06 0.09 -0.04 3.26 3.26 1ar621 HIS 118 HB3 -0.03 0.08 0.09 -0.04 3.20 3.29 1ar621 HIS 118 HD2 -0.18 0.04 -0.09 -0.04 6.97 6.69 1ar621 HIS 118 HE1 -0.96 0.01 -0.09 -0.04 7.75 6.66 1ar621 GLN 119 H 0.10 0.69 0.38 -0.55 8.47 9.09 1ar621 GLN 119 HA 0.09 0.05 0.61 -0.75 4.36 4.35 1ar621 GLN 119 HB2 0.06 -0.07 0.07 -0.04 2.15 2.17 1ar621 GLN 119 HB3 0.06 0.08 -0.19 -0.04 2.02 1.92 1ar621 GLN 119 HG2 0.05 0.05 -0.02 -0.04 2.40 2.43 1ar621 GLN 119 HG3 0.05 0.09 -0.22 -0.04 2.39 2.27 1ar621 GLN 119 HE21 0.02 -0.02 -0.08 -0.04 6.97 6.85 1ar621 GLN 119 HE22 0.03 0.05 -0.12 -0.04 7.69 7.61 1ar621 GLY 120 H 0.12 0.11 0.14 -0.55 8.43 8.25 1ar621 GLY 120 HA2 0.21 0.20 0.08 -0.51 4.01 3.99 1ar621 GLY 120 HA3 0.19 0.10 0.48 -0.51 4.01 4.27 1ar621 ALA 121 H 0.42 0.74 0.21 -0.55 8.40 9.23 1ar621 ALA 121 HA 0.23 0.45 1.13 -0.75 4.34 5.39 1ar621 ALA 121 HB3 0.14 -0.03 -0.08 -0.04 1.41 1.40 1ar621 LEU 122 H 0.01 0.67 0.21 -0.55 8.37 8.72 1ar621 LEU 122 HA -0.12 0.18 0.95 -0.75 4.35 4.60 1ar621 LEU 122 HB2 -0.18 -0.09 0.06 -0.04 1.64 1.39 1ar621 LEU 122 HB3 -0.21 0.06 -0.19 -0.04 1.64 1.26 1ar621 LEU 122 HG -0.87 -0.00 -0.15 -0.04 1.64 0.57 1ar621 LEU 122 HD13 -0.40 0.01 -0.16 -0.04 0.93 0.33 1ar621 LEU 122 HD23 -1.20 0.00 -0.25 -0.04 0.89 -0.60 1ar621 GLY 123 H -0.00 0.65 0.32 -0.55 8.43 8.85 1ar621 GLY 123 HA2 -0.22 0.14 0.87 -0.51 4.01 4.29 1ar621 GLY 123 HA3 -0.17 0.02 0.36 -0.51 4.01 3.71 1ar621 VAL 124 H -0.42 0.71 0.28 -0.55 8.24 8.26 1ar621 VAL 124 HA -0.15 0.25 1.08 -0.75 4.13 4.55 1ar621 VAL 124 HB -0.18 -0.08 0.11 -0.04 2.12 1.94 1ar621 VAL 124 HG13 -0.09 -0.01 -0.23 -0.04 0.97 0.60 1ar621 VAL 124 HG23 -0.14 -0.00 -0.24 -0.04 0.95 0.53 1ar621 PHE 125 H 0.08 0.78 0.25 -0.55 8.34 8.91 1ar621 PHE 125 HA 0.06 0.28 0.99 -0.75 4.62 5.20 1ar621 PHE 125 HB2 -0.01 -0.08 0.07 -0.04 3.15 3.10 1ar621 PHE 125 HB3 0.04 0.10 -0.13 -0.04 3.06 3.03 1ar621 PHE 125 HD2 -0.09 0.20 -0.22 -0.04 7.28 7.13 1ar621 PHE 125 HE2 -0.88 -0.02 -0.23 -0.04 7.38 6.21 1ar621 PHE 125 HZ -0.93 -0.03 -0.13 -0.04 7.32 6.20 1ar621 ALA 126 H 0.13 0.72 0.23 -0.55 8.40 8.94 1ar621 ALA 126 HA 0.10 0.27 1.09 -0.75 4.34 5.05 1ar621 ALA 126 HB3 -0.24 -0.03 0.05 -0.04 1.41 1.15 1ar621 VAL 127 H 0.17 0.64 0.24 -0.55 8.24 8.73 1ar621 VAL 127 HA -0.36 0.24 0.94 -0.75 4.13 4.19 1ar621 VAL 127 HB -0.20 -0.11 0.07 -0.04 2.12 1.84 1ar621 VAL 127 HG13 -0.90 0.06 -0.20 -0.04 0.97 -0.11 1ar621 VAL 127 HG23 -0.49 0.01 -0.23 -0.04 0.95 0.19 1ar621 PRO 128 HA -0.89 0.18 0.59 -0.51 4.44 3.81 1ar621 PRO 128 HB2 -0.31 0.01 -0.04 -0.04 2.28 1.90 1ar621 PRO 128 HB3 -0.83 0.01 0.09 -0.04 2.02 1.25 1ar621 PRO 128 HG2 0.07 0.02 0.08 -0.04 2.03 2.15 1ar621 PRO 128 HG3 0.08 0.03 0.08 -0.04 2.03 2.19 1ar621 PRO 128 HD2 -0.09 0.09 0.23 -0.04 3.68 3.86 1ar621 PRO 128 HD3 0.28 0.24 0.23 -0.04 3.65 4.36 1ar621 GLU 129 H -0.28 0.67 0.31 -0.55 8.60 8.75 1ar621 GLU 129 HA -0.06 0.09 0.31 -0.75 4.29 3.89 1ar621 GLU 129 HB2 -0.09 0.11 0.01 -0.04 2.09 2.08 1ar621 GLU 129 HB3 -0.05 -0.07 0.16 -0.04 1.99 2.00 1ar621 GLU 129 HG2 -0.16 -0.03 -0.13 -0.04 2.34 1.98 1ar621 GLU 129 HG3 -0.07 -0.05 -0.04 -0.04 2.34 2.14 1ar621 MET 130 H -0.09 0.11 -0.29 -0.55 8.47 7.66 1ar621 MET 130 HA -0.17 0.15 0.33 -0.75 4.52 4.07 1ar621 MET 130 HB2 -0.10 0.06 0.03 -0.04 2.15 2.10 1ar621 MET 130 HB3 -0.09 -0.06 0.09 -0.04 2.03 1.92 1ar621 MET 130 HG2 -0.25 -0.00 -0.13 -0.04 2.63 2.21 1ar621 MET 130 HG3 -0.19 0.07 -0.11 -0.04 2.56 2.29 1ar621 MET 130 HE3 0.02 0.02 -0.12 -0.04 2.10 1.98 1ar621 CYS 131 H -0.12 0.57 0.17 -0.55 8.50 8.57 1ar621 CYS 131 HA -0.15 -0.01 0.43 -0.75 4.58 4.10 1ar621 CYS 131 HB2 -0.09 0.02 0.15 -0.04 2.97 3.00 1ar621 CYS 131 HB3 -0.08 -0.02 -0.01 -0.04 2.97 2.82 1ar621 LEU 132 H -0.50 0.09 0.19 -0.55 8.37 7.60 1ar621 LEU 132 HA -0.43 0.33 0.99 -0.75 4.35 4.48 1ar621 LEU 132 HB2 -2.47 -0.07 0.09 -0.04 1.64 -0.86 1ar621 LEU 132 HB3 -1.14 -0.02 0.08 -0.04 1.64 0.52 1ar621 LEU 132 HG -0.87 0.19 -0.15 -0.04 1.64 0.76 1ar621 LEU 132 HD13 -1.99 -0.02 -0.06 -0.04 0.93 -1.19 1ar621 LEU 132 HD23 -0.52 0.00 -0.13 -0.04 0.89 0.20 1ar621 ALA 133 H -0.25 0.71 0.31 -0.55 8.40 8.63 1ar621 ALA 133 HA -0.02 0.05 0.76 -0.75 4.34 4.38 1ar621 ALA 133 HB3 -0.10 0.00 0.03 -0.04 1.41 1.31 1ar621 GLY 134 H 0.08 0.07 0.18 -0.55 8.43 8.22 1ar621 GLY 134 HA2 0.20 0.19 0.50 -0.51 4.01 4.39 1ar621 GLY 134 HA3 0.12 -0.10 0.34 -0.51 4.01 3.85 1ar621 ASP 135 H 0.10 0.43 0.19 -0.55 8.40 8.57 1ar621 ASP 135 HA 0.28 0.20 0.65 -0.75 4.63 5.01 1ar621 ASP 135 HB2 -0.01 -0.05 0.16 -0.04 2.71 2.77 1ar621 ASP 135 HB3 0.06 0.18 -0.15 -0.04 2.70 2.74 1ar621 SER 136 H 0.13 0.05 -0.17 -0.55 8.46 7.93 1ar621 SER 136 HA 0.10 0.23 1.25 -0.75 4.49 5.32 1ar621 SER 136 HB2 0.08 0.00 0.02 -0.04 3.95 4.02 1ar621 SER 136 HB3 0.10 0.09 0.10 -0.04 3.93 4.18 1ar621 ASN 137 H 0.10 0.22 0.13 -0.55 8.53 8.43 1ar621 ASN 137 HA 0.09 0.30 0.87 -0.75 4.76 5.26 1ar621 ASN 137 HB2 0.11 -0.01 0.07 -0.04 2.88 3.02 1ar621 ASN 137 HB3 0.08 0.01 0.19 -0.04 2.79 3.04 1ar621 ASN 137 HD21 0.38 0.01 -0.07 -0.04 7.03 7.31 1ar621 ASN 137 HD22 0.22 -0.01 -0.02 -0.04 7.74 7.89 1ar621 THR 138 H 0.05 -0.03 -0.03 -0.55 8.28 7.72 1ar621 THR 138 HA 0.02 0.28 0.93 -0.75 4.39 4.87 1ar621 THR 138 HB 0.01 0.02 0.10 -0.04 4.32 4.41 1ar621 THR 138 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.09 1ar621 THR 139 H 0.04 0.06 -0.06 -0.55 8.28 7.77 1ar621 THR 139 HA -0.02 0.21 0.75 -0.75 4.39 4.58 1ar621 THR 139 HB 0.01 -0.06 -0.16 -0.04 4.32 4.06 1ar621 THR 139 HG23 -0.20 0.04 0.05 -0.04 1.22 1.08 1ar621 THR 140 H -0.01 0.23 0.13 -0.55 8.28 8.08 1ar621 THR 140 HA 0.04 0.16 0.87 -0.75 4.39 4.70 1ar621 THR 140 HB 0.01 0.01 0.11 -0.04 4.32 4.41 1ar621 THR 140 HG23 0.00 0.02 -0.18 -0.04 1.22 1.02 1ar621 MET 141 H 0.05 0.15 0.14 -0.55 8.47 8.26 1ar621 MET 141 HA 0.06 0.03 0.32 -0.75 4.52 4.18 1ar621 MET 141 HB2 0.03 0.12 -0.29 -0.04 2.15 1.97 1ar621 MET 141 HB3 0.04 0.05 0.17 -0.04 2.03 2.25 1ar621 MET 141 HG2 0.02 0.05 0.04 -0.04 2.63 2.70 1ar621 MET 141 HG3 0.02 -0.10 -0.09 -0.04 2.56 2.35 1ar621 MET 141 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.97 1ar621 HIS 142 H 0.13 -0.05 -0.35 -0.55 8.41 7.60 1ar621 HIS 142 HA -0.00 0.29 0.66 -0.75 4.63 4.82 1ar621 HIS 142 HB2 0.01 0.13 -0.22 -0.04 3.26 3.14 1ar621 HIS 142 HB3 0.00 -0.11 -0.15 -0.04 3.20 2.89 1ar621 HIS 142 HD2 0.00 0.09 -0.01 -0.04 6.97 7.00 1ar621 HIS 142 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.72 1ar621 THR 143 H -0.01 0.01 -0.23 -0.55 8.28 7.51 1ar621 THR 143 HA -0.20 0.03 0.33 -0.75 4.39 3.79 1ar621 THR 143 HB -0.34 0.03 -0.05 -0.04 4.32 3.92 1ar621 THR 143 HG23 -1.10 0.04 -0.21 -0.04 1.22 -0.10 1ar621 SER 144 H -0.20 0.48 0.33 -0.55 8.46 8.53 1ar621 SER 144 HA -0.08 0.11 0.47 -0.75 4.49 4.24 1ar621 SER 144 HB2 -0.03 -0.07 0.15 -0.04 3.95 3.96 1ar621 SER 144 HB3 -0.13 0.11 0.19 -0.04 3.93 4.07 1ar621 TYR 145 H 0.13 0.15 0.17 -0.55 8.29 8.18 1ar621 TYR 145 HA -0.00 0.12 0.45 -0.75 4.56 4.37 1ar621 TYR 145 HB2 0.01 0.01 0.17 -0.04 3.06 3.21 1ar621 TYR 145 HB3 0.00 -0.04 0.15 -0.04 2.98 3.06 1ar621 TYR 145 HD2 0.04 0.05 -0.07 -0.04 7.15 7.13 1ar621 TYR 145 HE2 0.08 0.09 -0.02 -0.04 6.85 6.96 1ar621 GLN 146 H 0.12 0.02 -0.17 -0.55 8.47 7.89 1ar621 GLN 146 HA 0.06 0.18 0.36 -0.75 4.36 4.21 1ar621 GLN 146 HB2 0.01 -0.11 0.02 -0.04 2.15 2.03 1ar621 GLN 146 HB3 0.02 0.16 -0.09 -0.04 2.02 2.07 1ar621 GLN 146 HG2 0.04 -0.20 -0.32 -0.04 2.40 1.88 1ar621 GLN 146 HG3 0.12 0.18 -0.24 -0.04 2.39 2.41 1ar621 GLN 146 HE21 0.05 -0.09 0.05 -0.04 6.97 6.94 1ar621 GLN 146 HE22 0.08 0.27 0.01 -0.04 7.69 8.00 1ar621 ASN 147 H -0.07 0.02 -0.21 -0.55 8.53 7.73 1ar621 ASN 147 HA -0.04 0.12 0.41 -0.75 4.76 4.50 1ar621 ASN 147 HB2 -0.20 0.13 0.15 -0.04 2.88 2.92 1ar621 ASN 147 HB3 -0.14 -0.14 0.09 -0.04 2.79 2.56 1ar621 ASN 147 HD21 -0.06 0.08 0.01 -0.04 7.03 7.02 1ar621 ASN 147 HD22 -0.11 0.27 0.00 -0.04 7.74 7.85 1ar621 ALA 148 H -0.17 0.55 -0.27 -0.55 8.40 7.97 1ar621 ALA 148 HA -0.16 -0.04 0.50 -0.75 4.34 3.89 1ar621 ALA 148 HB3 -0.09 0.00 -0.00 -0.04 1.41 1.28 1ar621 ASN 149 H -0.11 0.41 -0.36 -0.55 8.53 7.92 1ar621 ASN 149 HA 0.08 0.11 0.93 -0.75 4.76 5.14 1ar621 ASN 149 HB2 -0.38 0.19 0.19 -0.04 2.88 2.84 1ar621 ASN 149 HB3 -0.11 -0.14 0.09 -0.04 2.79 2.59 1ar621 ASN 149 HD21 -0.36 -0.01 -0.08 -0.04 7.03 6.55 1ar621 ASN 149 HD22 -1.08 0.19 0.07 -0.04 7.74 6.87 1ar621 PRO 150 HA -0.02 0.13 0.20 -0.51 4.44 4.23 1ar621 PRO 150 HB2 -0.18 -0.12 -0.04 -0.04 2.28 1.90 1ar621 PRO 150 HB3 -0.18 0.08 0.02 -0.04 2.02 1.89 1ar621 PRO 150 HG2 -0.38 -0.11 -0.07 -0.04 2.03 1.43 1ar621 PRO 150 HG3 -0.43 0.06 -0.19 -0.04 2.03 1.43 1ar621 PRO 150 HD2 0.20 -0.04 0.14 -0.04 3.68 3.94 1ar621 PRO 150 HD3 0.31 0.36 -0.40 -0.04 3.65 3.88 1ar621 GLY 151 H 0.06 0.04 -0.62 -0.55 8.43 7.36 1ar621 GLY 151 HA2 0.10 0.15 0.16 -0.51 4.01 3.91 1ar621 GLY 151 HA3 0.07 0.04 0.61 -0.51 4.01 4.22 1ar621 GLU 152 H 0.08 0.12 0.20 -0.55 8.60 8.46 1ar621 GLU 152 HA 0.20 0.04 0.33 -0.75 4.29 4.11 1ar621 GLU 152 HB2 0.06 -0.04 0.19 -0.04 2.09 2.26 1ar621 GLU 152 HB3 0.06 0.04 0.21 -0.04 1.99 2.27 1ar621 GLU 152 HG2 0.06 -0.01 0.06 -0.04 2.34 2.41 1ar621 GLU 152 HG3 0.09 0.02 -0.32 -0.04 2.34 2.09 1ar621 LYS 153 H 0.06 0.18 -0.19 -0.55 8.42 7.92 1ar621 LYS 153 HA 0.11 0.03 0.58 -0.75 4.32 4.29 1ar621 LYS 153 HB2 -0.05 -0.01 0.11 -0.04 1.87 1.88 1ar621 LYS 153 HB3 0.01 -0.11 0.14 -0.04 1.79 1.79 1ar621 LYS 153 HG2 -0.02 0.14 0.12 -0.04 1.46 1.66 1ar621 LYS 153 HG3 -0.14 0.20 -0.01 -0.04 1.46 1.47 1ar621 LYS 153 HD2 -0.08 -0.02 0.03 -0.04 1.69 1.58 1ar621 LYS 153 HD3 -0.03 -0.11 0.06 -0.04 1.68 1.56 1ar621 LYS 153 HE2 -0.08 0.03 0.08 -0.04 2.99 2.98 1ar621 LYS 153 HE3 -0.04 -0.10 0.04 -0.04 2.99 2.84 1ar621 GLY 154 H -0.08 0.24 -0.36 -0.55 8.43 7.68 1ar621 GLY 154 HA2 -0.70 -0.08 0.39 -0.51 4.01 3.12 1ar621 GLY 154 HA3 -1.54 0.14 0.66 -0.51 4.01 2.76 1ar621 GLY 155 H -1.99 0.52 0.37 -0.55 8.43 6.79 1ar621 GLY 155 HA2 -0.75 0.20 0.80 -0.51 4.01 3.75 1ar621 GLY 155 HA3 -1.85 0.00 0.42 -0.51 4.01 2.07 1ar621 THR 156 H -0.26 0.20 0.22 -0.55 8.28 7.89 1ar621 THR 156 HA -0.32 0.17 1.25 -0.75 4.39 4.73 1ar621 THR 156 HB -0.24 0.14 0.28 -0.04 4.32 4.46 1ar621 THR 156 HG23 -0.29 -0.02 -0.03 -0.04 1.22 0.85 1ar621 PHE 157 H 0.09 0.50 -0.01 -0.55 8.34 8.37 1ar621 PHE 157 HA 0.07 0.28 0.89 -0.75 4.62 5.11 1ar621 PHE 157 HB2 -0.09 0.03 -0.26 -0.04 3.15 2.80 1ar621 PHE 157 HB3 -0.03 -0.10 -0.04 -0.04 3.06 2.85 1ar621 PHE 157 HD2 -0.00 -0.08 -0.53 -0.04 7.28 6.63 1ar621 PHE 157 HE2 0.03 0.07 -0.51 -0.04 7.38 6.94 1ar621 PHE 157 HZ -0.06 0.05 -0.21 -0.04 7.32 7.06 1ar621 THR 158 H 0.17 0.67 0.30 -0.55 8.28 8.87 1ar621 THR 158 HA 0.05 0.20 0.88 -0.75 4.39 4.76 1ar621 THR 158 HB 0.04 0.10 -0.08 -0.04 4.32 4.34 1ar621 THR 158 HG23 0.09 0.02 -0.25 -0.04 1.22 1.03 1ar621 GLY 159 H 0.06 0.23 0.16 -0.55 8.43 8.33 1ar621 GLY 159 HA2 0.14 0.02 0.70 -0.51 4.01 4.36 1ar621 GLY 159 HA3 0.09 0.09 0.38 -0.51 4.01 4.06 1ar621 THR 160 H 0.09 0.10 -0.24 -0.55 8.28 7.68 1ar621 THR 160 HA 0.14 0.22 1.05 -0.75 4.39 5.05 1ar621 THR 160 HB 0.04 -0.03 -0.02 -0.04 4.32 4.27 1ar621 THR 160 HG23 0.04 0.02 -0.30 -0.04 1.22 0.93 1ar621 PHE 161 H 0.24 0.14 0.08 -0.55 8.34 8.25 1ar621 PHE 161 HA 0.02 0.13 0.62 -0.75 4.62 4.63 1ar621 PHE 161 HB2 0.01 -0.03 0.07 -0.04 3.15 3.15 1ar621 PHE 161 HB3 0.03 -0.02 0.12 -0.04 3.06 3.14 1ar621 PHE 161 HD2 0.01 0.02 -0.05 -0.04 7.28 7.22 1ar621 PHE 161 HE2 0.01 0.06 -0.06 -0.04 7.38 7.35 1ar621 PHE 161 HZ 0.01 -0.02 -0.38 -0.04 7.32 6.90 1ar621 THR 162 H -0.39 0.22 0.07 -0.55 8.28 7.63 1ar621 THR 162 HA -0.36 0.20 0.84 -0.75 4.39 4.32 1ar621 THR 162 HB -0.10 0.01 -0.18 -0.04 4.32 4.01 1ar621 THR 162 HG23 -0.09 0.03 0.04 -0.04 1.22 1.15 1ar621 PRO 163 HA -0.42 0.28 0.50 -0.51 4.44 4.29 1ar621 PRO 163 HB2 -0.06 -0.02 -0.14 -0.04 2.28 2.01 1ar621 PRO 163 HB3 -0.01 -0.01 0.00 -0.04 2.02 1.97 1ar621 PRO 163 HG2 -0.07 0.01 0.03 -0.04 2.03 1.96 1ar621 PRO 163 HG3 0.01 0.04 -0.02 -0.04 2.03 2.02 1ar621 PRO 163 HD2 -0.23 0.09 0.16 -0.04 3.68 3.66 1ar621 PRO 163 HD3 -0.63 0.20 -0.12 -0.04 3.65 3.06 1ar621 ASP 164 H -0.06 0.60 0.28 -0.55 8.40 8.67 1ar621 ASP 164 HA -0.05 0.04 0.71 -0.75 4.63 4.59 1ar621 ASP 164 HB2 -0.02 0.06 0.15 -0.04 2.71 2.86 1ar621 ASP 164 HB3 0.01 -0.03 0.08 -0.04 2.70 2.72 1ar621 ASN 165 H -0.03 0.20 0.20 -0.55 8.53 8.36 1ar621 ASN 165 HA -0.00 0.27 1.03 -0.75 4.76 5.30 1ar621 ASN 165 HB2 -0.02 0.03 0.12 -0.04 2.88 2.96 1ar621 ASN 165 HB3 -0.01 -0.03 0.10 -0.04 2.79 2.81 1ar621 ASN 165 HD21 0.00 -0.00 -0.12 -0.04 7.03 6.87 1ar621 ASN 165 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 1ar621 ASN 166 H -0.01 0.07 -0.09 -0.55 8.53 7.95 1ar621 ASN 166 HA -0.00 0.06 0.50 -0.75 4.76 4.56 1ar621 ASN 166 HB2 -0.01 0.02 0.10 -0.04 2.88 2.95 1ar621 ASN 166 HB3 -0.00 0.03 0.10 -0.04 2.79 2.88 1ar621 ASN 166 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.98 1ar621 ASN 166 HD22 -0.00 0.04 0.03 -0.04 7.74 7.76 1ar621 GLN 167 H 0.01 0.28 0.22 -0.55 8.47 8.44 1ar621 GLN 167 HA 0.02 0.17 0.66 -0.75 4.36 4.45 1ar621 GLN 167 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 1ar621 GLN 167 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1ar621 GLN 167 HG2 0.01 -0.02 -0.04 -0.04 2.40 2.31 1ar621 GLN 167 HG3 0.01 0.11 -0.06 -0.04 2.39 2.41 1ar621 GLN 167 HE21 0.00 0.00 0.00 -0.04 6.97 6.93 1ar621 GLN 167 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1ar621 THR 168 H 0.01 -0.03 -0.21 -0.55 8.28 7.50 1ar621 THR 168 HA 0.01 0.13 0.57 -0.75 4.39 4.34 1ar621 THR 168 HB 0.00 -0.08 0.09 -0.04 4.32 4.28 1ar621 THR 168 HG23 0.00 0.01 -0.11 -0.04 1.22 1.09 1ar621 SER 169 H 0.01 -0.02 -0.26 -0.55 8.46 7.64 1ar621 SER 169 HA 0.01 0.25 0.70 -0.75 4.49 4.70 1ar621 SER 169 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 1ar621 SER 169 HB3 0.00 0.07 -0.01 -0.04 3.93 3.95 1ar621 PRO 170 HA 0.01 0.07 0.54 -0.51 4.44 4.56 1ar621 PRO 170 HB2 0.06 -0.06 -0.06 -0.04 2.28 2.18 1ar621 PRO 170 HB3 0.06 -0.00 0.05 -0.04 2.02 2.09 1ar621 PRO 170 HG2 0.13 0.03 -0.01 -0.04 2.03 2.14 1ar621 PRO 170 HG3 0.07 0.07 -0.03 -0.04 2.03 2.10 1ar621 PRO 170 HD2 0.04 0.14 -0.03 -0.04 3.68 3.79 1ar621 PRO 170 HD3 0.03 0.14 -0.69 -0.04 3.65 3.10 1ar621 ALA 171 H -0.00 0.07 0.18 -0.55 8.40 8.10 1ar621 ALA 171 HA -0.02 0.14 0.41 -0.75 4.34 4.12 1ar621 ALA 171 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 1ar621 ARG 172 H -0.03 -0.00 -0.23 -0.55 8.46 7.65 1ar621 ARG 172 HA -0.10 -0.02 0.22 -0.75 4.34 3.68 1ar621 ARG 172 HB2 -0.13 0.18 -0.21 -0.04 1.90 1.71 1ar621 ARG 172 HB3 -0.23 -0.21 0.34 -0.04 1.80 1.66 1ar621 ARG 172 HG2 -0.41 0.02 0.00 -0.04 1.67 1.24 1ar621 ARG 172 HG3 -0.11 0.05 -0.23 -0.04 1.67 1.34 1ar621 ARG 172 HD2 -0.23 -0.00 -0.02 -0.04 3.22 2.92 1ar621 ARG 172 HD3 -0.19 -0.03 -0.01 -0.04 3.22 2.95 1ar621 ARG 173 H -0.05 -0.02 -0.21 -0.55 8.46 7.63 1ar621 ARG 173 HA -0.23 0.22 0.89 -0.75 4.34 4.47 1ar621 ARG 173 HB2 -0.01 0.08 0.16 -0.04 1.90 2.08 1ar621 ARG 173 HB3 -0.06 0.09 -0.06 -0.04 1.80 1.73 1ar621 ARG 173 HG2 -0.03 -0.15 -0.16 -0.04 1.67 1.29 1ar621 ARG 173 HG3 0.01 0.05 -0.07 -0.04 1.67 1.62 1ar621 ARG 173 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.14 1ar621 ARG 173 HD3 0.01 0.07 0.02 -0.04 3.22 3.29 1ar621 PHE 174 H -0.09 0.21 0.07 -0.55 8.34 7.98 1ar621 PHE 174 HA -0.02 0.03 0.70 -0.75 4.62 4.57 1ar621 PHE 174 HB2 0.00 -0.00 0.06 -0.04 3.15 3.17 1ar621 PHE 174 HB3 -0.16 0.08 0.01 -0.04 3.06 2.95 1ar621 PHE 174 HD2 -0.11 0.02 -0.27 -0.04 7.28 6.88 1ar621 PHE 174 HE2 -0.17 0.11 0.02 -0.04 7.38 7.30 1ar621 PHE 174 HZ -0.15 0.01 0.01 -0.04 7.32 7.15 1ar621 CYS 175 H 0.19 0.62 -0.07 -0.55 8.50 8.69 1ar621 CYS 175 HA 0.12 0.22 0.54 -0.75 4.58 4.70 1ar621 CYS 175 HB2 0.16 -0.05 -0.13 -0.04 2.97 2.91 1ar621 CYS 175 HB3 0.45 0.07 0.03 -0.04 2.97 3.47 1ar621 PRO 176 HA -0.08 0.01 0.59 -0.51 4.44 4.45 1ar621 PRO 176 HB2 -0.56 -0.00 -0.01 -0.04 2.28 1.67 1ar621 PRO 176 HB3 -0.50 0.09 0.08 -0.04 2.02 1.66 1ar621 PRO 176 HG2 -0.22 0.26 0.11 -0.04 2.03 2.13 1ar621 PRO 176 HG3 -0.28 0.03 -0.01 -0.04 2.03 1.72 1ar621 PRO 176 HD2 0.05 0.09 0.02 -0.04 3.68 3.80 1ar621 PRO 176 HD3 0.11 0.15 -0.39 -0.04 3.65 3.48 1ar621 VAL 177 H -0.01 0.19 0.20 -0.55 8.24 8.07 1ar621 VAL 177 HA 0.09 0.36 0.60 -0.75 4.13 4.44 1ar621 VAL 177 HB -0.18 -0.09 0.10 -0.04 2.12 1.91 1ar621 VAL 177 HG13 -0.20 -0.04 -0.20 -0.04 0.97 0.49 1ar621 VAL 177 HG23 0.10 0.07 -0.20 -0.04 0.95 0.87 1ar621 ASP 178 H 0.12 0.65 0.23 -0.55 8.40 8.85 1ar621 ASP 178 HA -0.20 0.04 0.23 -0.75 4.63 3.95 1ar621 ASP 178 HB2 -0.10 0.05 0.02 -0.04 2.71 2.64 1ar621 ASP 178 HB3 -0.03 0.11 0.04 -0.04 2.70 2.77 1ar621 TYR 179 H 0.17 0.18 -0.02 -0.55 8.29 8.06 1ar621 TYR 179 HA -0.06 0.08 0.39 -0.75 4.56 4.21 1ar621 TYR 179 HB2 -0.02 -0.03 0.17 -0.04 3.06 3.15 1ar621 TYR 179 HB3 -0.01 0.06 0.13 -0.04 2.98 3.12 1ar621 TYR 179 HD2 -0.00 -0.02 -0.03 -0.04 7.15 7.05 1ar621 TYR 179 HE2 0.01 0.07 -0.02 -0.04 6.85 6.87 1ar621 LEU 180 H -0.46 0.26 -0.52 -0.55 8.37 7.10 1ar621 LEU 180 HA -0.18 0.30 0.87 -0.75 4.35 4.58 1ar621 LEU 180 HB2 -0.34 0.06 0.07 -0.04 1.64 1.39 1ar621 LEU 180 HB3 -0.22 -0.22 0.21 -0.04 1.64 1.37 1ar621 LEU 180 HG -1.24 -0.06 -0.18 -0.04 1.64 0.12 1ar621 LEU 180 HD13 -0.26 0.00 -0.02 -0.04 0.93 0.61 1ar621 LEU 180 HD23 -0.11 0.04 -0.17 -0.04 0.89 0.61 1ar621 LEU 181 H -0.16 0.47 -0.17 -0.55 8.37 7.97 1ar621 LEU 181 HA -0.20 0.10 0.25 -0.75 4.35 3.75 1ar621 LEU 181 HB2 -0.15 -0.04 -0.20 -0.04 1.64 1.21 1ar621 LEU 181 HB3 -0.09 0.04 -0.26 -0.04 1.64 1.29 1ar621 LEU 181 HG -0.08 0.03 0.04 -0.04 1.64 1.59 1ar621 LEU 181 HD13 -0.28 -0.00 -0.04 -0.04 0.93 0.57 1ar621 LEU 181 HD23 0.00 -0.00 -0.15 -0.04 0.89 0.70 1ar621 GLY 182 H -0.00 0.41 -0.54 -0.55 8.43 7.75 1ar621 GLY 182 HA2 -0.04 -0.24 0.27 -0.51 4.01 3.49 1ar621 GLY 182 HA3 -0.04 0.11 0.38 -0.51 4.01 3.96 1ar621 ASN 183 H -0.10 0.52 -0.25 -0.55 8.53 8.16 1ar621 ASN 183 HA -0.14 0.05 0.85 -0.75 4.76 4.76 1ar621 ASN 183 HB2 -0.10 -0.03 0.14 -0.04 2.88 2.85 1ar621 ASN 183 HB3 -0.16 0.25 -0.12 -0.04 2.79 2.72 1ar621 ASN 183 HD21 0.01 -0.07 -0.11 -0.04 7.03 6.82 1ar621 ASN 183 HD22 -0.08 0.08 -0.06 -0.04 7.74 7.63 1ar621 GLY 184 H -0.13 0.18 0.15 -0.55 8.43 8.08 1ar621 GLY 184 HA2 -0.12 -0.06 0.31 -0.51 4.01 3.63 1ar621 GLY 184 HA3 -0.09 0.09 0.35 -0.51 4.01 3.85 1ar621 THR 185 H -0.08 0.29 -0.14 -0.55 8.28 7.80 1ar621 THR 185 HA -0.04 0.16 0.81 -0.75 4.39 4.57 1ar621 THR 185 HB -0.03 -0.04 -0.00 -0.04 4.32 4.21 1ar621 THR 185 HG23 -0.02 0.05 -0.24 -0.04 1.22 0.97 1ar621 LEU 186 H -0.02 0.13 0.08 -0.55 8.37 8.01 1ar621 LEU 186 HA -0.01 0.30 0.66 -0.75 4.35 4.55 1ar621 LEU 186 HB2 0.00 -0.02 0.15 -0.04 1.64 1.74 1ar621 LEU 186 HB3 0.03 -0.09 0.03 -0.04 1.64 1.58 1ar621 LEU 186 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 1ar621 LEU 186 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 1ar621 LEU 186 HD23 0.11 0.03 0.01 -0.04 0.89 1.00 1ar621 LEU 187 H -0.02 0.65 0.27 -0.55 8.37 8.72 1ar621 LEU 187 HA -0.18 0.07 0.25 -0.75 4.35 3.74 1ar621 LEU 187 HB2 -0.12 0.12 0.17 -0.04 1.64 1.77 1ar621 LEU 187 HB3 -0.01 -0.04 0.14 -0.04 1.64 1.69 1ar621 LEU 187 HG -0.26 -0.07 -0.04 -0.04 1.64 1.23 1ar621 LEU 187 HD13 -0.28 0.02 -0.02 -0.04 0.93 0.60 1ar621 LEU 187 HD23 0.03 0.00 -0.15 -0.04 0.89 0.73 1ar621 GLY 188 H 0.04 0.09 -0.19 -0.55 8.43 7.82 1ar621 GLY 188 HA2 0.25 0.06 0.32 -0.51 4.01 4.13 1ar621 GLY 188 HA3 0.09 0.02 0.28 -0.51 4.01 3.89 1ar621 ASN 189 H -0.00 0.49 -0.43 -0.55 8.53 8.04 1ar621 ASN 189 HA 0.08 0.16 0.82 -0.75 4.76 5.06 1ar621 ASN 189 HB2 -0.04 0.14 0.03 -0.04 2.88 2.97 1ar621 ASN 189 HB3 -0.05 -0.02 0.09 -0.04 2.79 2.77 1ar621 ASN 189 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 1ar621 ASN 189 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.68 1ar621 ALA 190 H -0.20 0.69 -0.11 -0.55 8.40 8.23 1ar621 ALA 190 HA -0.15 0.02 0.28 -0.75 4.34 3.74 1ar621 ALA 190 HB3 -1.03 -0.00 0.04 -0.04 1.41 0.38 1ar621 PHE 191 H -0.01 0.14 -0.54 -0.55 8.34 7.38 1ar621 PHE 191 HA -0.30 0.11 0.32 -0.75 4.62 4.00 1ar621 PHE 191 HB2 -0.05 0.03 -0.02 -0.04 3.15 3.06 1ar621 PHE 191 HB3 -0.14 -0.02 0.05 -0.04 3.06 2.91 1ar621 PHE 191 HD2 -0.35 0.18 -0.05 -0.04 7.28 7.02 1ar621 PHE 191 HE2 0.03 -0.05 -0.07 -0.04 7.38 7.25 1ar621 PHE 191 HZ 0.14 -0.05 -0.07 -0.04 7.32 7.30 1ar621 VAL 192 H -0.07 0.49 -0.31 -0.55 8.24 7.80 1ar621 VAL 192 HA 0.09 0.06 0.68 -0.75 4.13 4.20 1ar621 VAL 192 HB -0.09 -0.06 0.09 -0.04 2.12 2.02 1ar621 VAL 192 HG13 -0.03 0.00 0.03 -0.04 0.97 0.92 1ar621 VAL 192 HG23 -0.50 0.04 -0.10 -0.04 0.95 0.34 1ar621 PHE 193 H -0.04 0.40 -0.16 -0.55 8.34 7.98 1ar621 PHE 193 HA 0.18 0.07 0.81 -0.75 4.62 4.93 1ar621 PHE 193 HB2 0.17 0.06 0.04 -0.04 3.15 3.38 1ar621 PHE 193 HB3 0.20 0.31 0.11 -0.04 3.06 3.65 1ar621 PHE 193 HD2 0.04 0.03 0.08 -0.04 7.28 7.39 1ar621 PHE 193 HE2 -0.02 -0.03 -0.04 -0.04 7.38 7.24 1ar621 PHE 193 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.18 1ar621 PRO 194 HA 0.01 0.02 0.48 -0.51 4.44 4.45 1ar621 PRO 194 HB2 -0.13 -0.02 0.07 -0.04 2.28 2.15 1ar621 PRO 194 HB3 -0.19 -0.10 0.14 -0.04 2.02 1.83 1ar621 PRO 194 HG2 0.02 0.05 0.15 -0.04 2.03 2.21 1ar621 PRO 194 HG3 -0.66 -0.08 0.17 -0.04 2.03 1.41 1ar621 PRO 194 HD2 0.39 0.33 0.36 -0.04 3.68 4.72 1ar621 PRO 194 HD3 0.06 0.14 0.28 -0.04 3.65 4.09 1ar621 HIS 195 H -0.29 0.19 0.27 -0.55 8.41 8.03 1ar621 HIS 195 HA -0.10 0.16 0.90 -0.75 4.63 4.83 1ar621 HIS 195 HB2 -0.44 -0.01 -0.04 -0.04 3.26 2.73 1ar621 HIS 195 HB3 0.11 0.09 -0.36 -0.04 3.20 2.99 1ar621 HIS 195 HD2 0.12 -0.09 -0.37 -0.04 6.97 6.58 1ar621 HIS 195 HE1 0.24 0.07 0.08 -0.04 7.75 8.09 1ar621 GLN 196 H -0.13 0.49 0.32 -0.55 8.47 8.61 1ar621 GLN 196 HA -0.05 0.19 0.63 -0.75 4.36 4.38 1ar621 GLN 196 HB2 -0.09 -0.10 0.01 -0.04 2.15 1.93 1ar621 GLN 196 HB3 -0.05 0.06 0.11 -0.04 2.02 2.09 1ar621 GLN 196 HG2 -0.10 0.18 0.10 -0.04 2.40 2.54 1ar621 GLN 196 HG3 -0.10 -0.07 -0.25 -0.04 2.39 1.94 1ar621 GLN 196 HE21 -0.02 0.25 -0.45 -0.04 6.97 6.71 1ar621 GLN 196 HE22 -0.04 -0.02 -0.09 -0.04 7.69 7.50 1ar621 ILE 197 H 0.03 0.22 0.15 -0.55 8.25 8.10 1ar621 ILE 197 HA -0.04 0.33 1.15 -0.75 4.18 4.86 1ar621 ILE 197 HB 0.07 -0.04 0.07 -0.04 1.89 1.95 1ar621 ILE 197 HG12 0.15 0.03 -0.09 -0.04 1.49 1.54 1ar621 ILE 197 HG13 0.23 -0.06 -0.32 -0.04 1.21 1.02 1ar621 ILE 197 HG23 0.07 -0.02 -0.38 -0.04 0.93 0.56 1ar621 ILE 197 HD13 0.24 -0.00 -0.09 -0.04 0.88 0.98 1ar621 ILE 198 H -0.05 0.57 0.11 -0.55 8.25 8.33 1ar621 ILE 198 HA -0.00 0.19 0.80 -0.75 4.18 4.41 1ar621 ILE 198 HB -0.04 -0.12 0.10 -0.04 1.89 1.79 1ar621 ILE 198 HG12 -0.07 0.10 -0.52 -0.04 1.49 0.96 1ar621 ILE 198 HG13 -0.09 -0.04 -0.28 -0.04 1.21 0.76 1ar621 ILE 198 HG23 0.03 0.01 -0.25 -0.04 0.93 0.69 1ar621 ILE 198 HD13 -0.14 0.00 -0.32 -0.04 0.88 0.38 1ar621 ASN 199 H 0.04 0.30 -0.02 -0.55 8.53 8.31 1ar621 ASN 199 HA 0.13 0.23 0.93 -0.75 4.76 5.30 1ar621 ASN 199 HB2 0.07 0.02 -0.00 -0.04 2.88 2.93 1ar621 ASN 199 HB3 0.05 -0.02 0.20 -0.04 2.79 2.98 1ar621 ASN 199 HD21 0.04 0.02 -0.03 -0.04 7.03 7.02 1ar621 ASN 199 HD22 0.04 0.03 0.00 -0.04 7.74 7.77 1ar621 LEU 200 H 0.16 0.63 0.18 -0.55 8.37 8.79 1ar621 LEU 200 HA 0.07 0.21 0.17 -0.75 4.35 4.05 1ar621 LEU 200 HB2 0.10 -0.08 -0.03 -0.04 1.64 1.58 1ar621 LEU 200 HB3 0.06 -0.05 -0.10 -0.04 1.64 1.51 1ar621 LEU 200 HG 0.29 0.15 -0.11 -0.04 1.64 1.93 1ar621 LEU 200 HD13 -0.04 -0.04 -0.37 -0.04 0.93 0.43 1ar621 LEU 200 HD23 0.19 -0.00 -0.19 -0.04 0.89 0.84 1ar621 ARG 201 H 0.06 0.01 -0.16 -0.55 8.46 7.81 1ar621 ARG 201 HA 0.01 0.09 0.54 -0.75 4.34 4.24 1ar621 ARG 201 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 1ar621 ARG 201 HB3 0.02 0.03 0.11 -0.04 1.80 1.92 1ar621 ARG 201 HG2 0.04 -0.10 -0.01 -0.04 1.67 1.56 1ar621 ARG 201 HG3 0.02 0.05 -0.13 -0.04 1.67 1.57 1ar621 ARG 201 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 1ar621 ARG 201 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 1ar621 THR 202 H 0.03 0.38 -0.15 -0.55 8.28 8.00 1ar621 THR 202 HA 0.01 0.13 0.82 -0.75 4.39 4.60 1ar621 THR 202 HB 0.03 -0.00 0.19 -0.04 4.32 4.50 1ar621 THR 202 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 1ar621 ASN 203 H 0.03 0.45 0.17 -0.55 8.53 8.63 1ar621 ASN 203 HA 0.01 0.19 0.87 -0.75 4.76 5.07 1ar621 ASN 203 HB2 -0.00 0.04 0.16 -0.04 2.88 3.04 1ar621 ASN 203 HB3 0.01 0.04 -0.34 -0.04 2.79 2.45 1ar621 ASN 203 HD21 -0.01 0.29 0.20 -0.04 7.03 7.46 1ar621 ASN 203 HD22 -0.02 0.34 0.14 -0.04 7.74 8.16 1ar621 ASN 204 H -0.01 0.49 0.28 -0.55 8.53 8.75 1ar621 ASN 204 HA -0.00 0.35 1.05 -0.75 4.76 5.41 1ar621 ASN 204 HB2 -0.03 -0.05 0.01 -0.04 2.88 2.78 1ar621 ASN 204 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.74 1ar621 ASN 204 HD21 -0.01 -0.16 -0.00 -0.04 7.03 6.82 1ar621 ASN 204 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 1ar621 CYS 205 H -0.04 0.24 0.05 -0.55 8.50 8.20 1ar621 CYS 205 HA -0.18 0.19 0.52 -0.75 4.58 4.36 1ar621 CYS 205 HB2 -0.47 0.10 0.07 -0.04 2.97 2.63 1ar621 CYS 205 HB3 -0.19 0.01 -0.04 -0.04 2.97 2.72 1ar621 ALA 206 H -0.28 0.61 0.27 -0.55 8.40 8.46 1ar621 ALA 206 HA -0.08 0.18 0.70 -0.75 4.34 4.38 1ar621 ALA 206 HB3 -0.13 -0.01 -0.07 -0.04 1.41 1.16 1ar621 THR 207 H -0.04 0.25 0.07 -0.55 8.28 8.02 1ar621 THR 207 HA 0.02 0.45 1.17 -0.75 4.39 5.27 1ar621 THR 207 HB 0.03 -0.05 0.15 -0.04 4.32 4.41 1ar621 THR 207 HG23 0.03 -0.00 -0.23 -0.04 1.22 0.98 1ar621 LEU 208 H -0.09 0.69 0.21 -0.55 8.37 8.63 1ar621 LEU 208 HA -0.14 0.19 1.02 -0.75 4.35 4.67 1ar621 LEU 208 HB2 -0.18 -0.02 0.06 -0.04 1.64 1.46 1ar621 LEU 208 HB3 -0.25 0.03 -0.13 -0.04 1.64 1.24 1ar621 LEU 208 HG -0.15 0.01 -0.20 -0.04 1.64 1.26 1ar621 LEU 208 HD13 -0.12 -0.01 -0.44 -0.04 0.93 0.32 1ar621 LEU 208 HD23 -0.14 0.03 -0.19 -0.04 0.89 0.56 1ar621 VAL 209 H -0.20 0.83 0.30 -0.55 8.24 8.62 1ar621 VAL 209 HA -0.32 0.20 1.09 -0.75 4.13 4.35 1ar621 VAL 209 HB -0.43 -0.03 0.31 -0.04 2.12 1.93 1ar621 VAL 209 HG13 -1.23 0.00 -0.06 -0.04 0.97 -0.36 1ar621 VAL 209 HG23 -0.26 -0.01 -0.07 -0.04 0.95 0.57 1ar621 LEU 210 H -0.33 0.76 0.32 -0.55 8.37 8.57 1ar621 LEU 210 HA -0.35 0.21 1.09 -0.75 4.35 4.54 1ar621 LEU 210 HB2 -0.47 -0.12 0.10 -0.04 1.64 1.11 1ar621 LEU 210 HB3 -1.42 0.11 -0.00 -0.04 1.64 0.29 1ar621 LEU 210 HG -0.47 0.05 -0.19 -0.04 1.64 0.99 1ar621 LEU 210 HD13 -1.00 -0.01 -0.14 -0.04 0.93 -0.26 1ar621 LEU 210 HD23 -0.82 0.01 -0.26 -0.04 0.89 -0.22 1ar621 PRO 211 HA -0.01 -0.05 0.48 -0.51 4.44 4.35 1ar621 PRO 211 HB2 0.20 0.16 -0.22 -0.04 2.28 2.38 1ar621 PRO 211 HB3 0.10 0.04 -0.18 -0.04 2.02 1.94 1ar621 PRO 211 HG2 0.36 -0.04 -0.04 -0.04 2.03 2.27 1ar621 PRO 211 HG3 0.15 0.26 0.07 -0.04 2.03 2.47 1ar621 PRO 211 HD2 0.20 -0.02 0.23 -0.04 3.68 4.05 1ar621 PRO 211 HD3 -0.05 0.27 0.23 -0.04 3.65 4.07 1ar621 TYR 212 H 0.17 0.03 0.08 -0.55 8.29 8.03 1ar621 TYR 212 HA 0.22 0.13 0.71 -0.75 4.56 4.86 1ar621 TYR 212 HB2 -0.05 -0.04 -0.10 -0.04 3.06 2.82 1ar621 TYR 212 HB3 -0.01 -0.02 0.11 -0.04 2.98 3.03 1ar621 TYR 212 HD2 0.01 0.09 0.05 -0.04 7.15 7.26 1ar621 TYR 212 HE2 -0.02 0.08 -0.11 -0.04 6.85 6.76 1ar621 VAL 213 H -0.29 0.21 0.17 -0.55 8.24 7.78 1ar621 VAL 213 HA -0.20 0.16 0.73 -0.75 4.13 4.06 1ar621 VAL 213 HB -0.75 -0.02 0.09 -0.04 2.12 1.40 1ar621 VAL 213 HG13 -0.32 -0.01 -0.10 -0.04 0.97 0.50 1ar621 VAL 213 HG23 0.21 0.03 -0.20 -0.04 0.95 0.94 1ar621 ASN 214 H -0.24 0.37 0.14 -0.55 8.53 8.25 1ar621 ASN 214 HA -0.20 0.06 0.42 -0.75 4.76 4.28 1ar621 ASN 214 HB2 -0.67 0.15 -0.31 -0.04 2.88 2.01 1ar621 ASN 214 HB3 -0.17 0.29 -0.10 -0.04 2.79 2.78 1ar621 ASN 214 HD21 0.23 -0.03 -0.11 -0.04 7.03 7.08 1ar621 ASN 214 HD22 0.25 0.03 -0.20 -0.04 7.74 7.77 1ar621 SER 215 H -0.03 0.16 0.11 -0.55 8.46 8.15 1ar621 SER 215 HA -0.04 0.19 0.78 -0.75 4.49 4.67 1ar621 SER 215 HB2 -0.02 0.01 0.18 -0.04 3.95 4.07 1ar621 SER 215 HB3 -0.04 0.01 0.09 -0.04 3.93 3.95 1ar621 LEU 216 H 0.02 0.07 -0.41 -0.55 8.37 7.50 1ar621 LEU 216 HA 0.04 0.19 0.76 -0.75 4.35 4.58 1ar621 LEU 216 HB2 0.09 -0.04 -0.11 -0.04 1.64 1.54 1ar621 LEU 216 HB3 0.06 0.02 0.06 -0.04 1.64 1.74 1ar621 LEU 216 HG 0.02 -0.07 -0.30 -0.04 1.64 1.25 1ar621 LEU 216 HD13 0.04 0.01 -0.00 -0.04 0.93 0.94 1ar621 LEU 216 HD23 0.02 0.03 0.05 -0.04 0.89 0.95 1ar621 SER 217 H 0.05 0.17 0.10 -0.55 8.46 8.23 1ar621 SER 217 HA 0.13 0.13 0.56 -0.75 4.49 4.56 1ar621 SER 217 HB2 0.02 -0.06 0.08 -0.04 3.95 3.95 1ar621 SER 217 HB3 0.01 -0.07 -0.07 -0.04 3.93 3.77 1ar621 ILE 218 H 0.04 0.17 -0.03 -0.55 8.25 7.88 1ar621 ILE 218 HA -0.11 0.17 0.41 -0.75 4.18 3.90 1ar621 ILE 218 HB -0.11 0.03 -0.32 -0.04 1.89 1.45 1ar621 ILE 218 HG12 -0.16 -0.04 -0.07 -0.04 1.49 1.18 1ar621 ILE 218 HG13 -0.29 0.10 -0.19 -0.04 1.21 0.79 1ar621 ILE 218 HG23 -0.07 -0.02 -0.16 -0.04 0.93 0.64 1ar621 ILE 218 HD13 -0.17 0.00 -0.20 -0.04 0.88 0.47 1ar621 ASP 219 H -0.03 0.44 0.21 -0.55 8.40 8.47 1ar621 ASP 219 HA -0.03 0.10 0.68 -0.75 4.63 4.63 1ar621 ASP 219 HB2 0.17 -0.03 -0.49 -0.04 2.71 2.32 1ar621 ASP 219 HB3 0.18 0.11 -0.10 -0.04 2.70 2.85 1ar621 SER 220 H 0.05 0.12 0.16 -0.55 8.46 8.24 1ar621 SER 220 HA 0.01 0.40 1.03 -0.75 4.49 5.18 1ar621 SER 220 HB2 0.13 0.08 0.21 -0.04 3.95 4.32 1ar621 SER 220 HB3 0.14 -0.03 0.25 -0.04 3.93 4.25 1ar621 MET 221 H 0.07 0.30 0.25 -0.55 8.47 8.54 1ar621 MET 221 HA 0.10 0.21 0.54 -0.75 4.52 4.62 1ar621 MET 221 HB2 0.06 0.07 0.09 -0.04 2.15 2.33 1ar621 MET 221 HB3 0.08 -0.04 -0.02 -0.04 2.03 2.02 1ar621 MET 221 HG2 0.12 0.02 0.02 -0.04 2.63 2.74 1ar621 MET 221 HG3 0.05 0.06 0.11 -0.04 2.56 2.74 1ar621 MET 221 HE3 0.17 0.00 -0.24 -0.04 2.10 1.99 1ar621 VAL 222 H 0.11 0.13 -0.12 -0.55 8.24 7.81 1ar621 VAL 222 HA 0.16 0.10 0.35 -0.75 4.13 3.99 1ar621 VAL 222 HB 0.16 -0.04 0.07 -0.04 2.12 2.27 1ar621 VAL 222 HG13 0.28 -0.00 -0.09 -0.04 0.97 1.12 1ar621 VAL 222 HG23 0.07 0.02 -0.04 -0.04 0.95 0.96 1ar621 LYS 223 H 0.17 0.01 -0.21 -0.55 8.42 7.83 1ar621 LYS 223 HA 0.29 0.12 0.62 -0.75 4.32 4.59 1ar621 LYS 223 HB2 0.16 -0.01 0.11 -0.04 1.87 2.08 1ar621 LYS 223 HB3 0.15 -0.01 0.02 -0.04 1.79 1.90 1ar621 LYS 223 HG2 0.10 0.02 0.02 -0.04 1.46 1.55 1ar621 LYS 223 HG3 0.13 -0.05 0.00 -0.04 1.46 1.50 1ar621 LYS 223 HD2 0.14 -0.03 0.06 -0.04 1.69 1.81 1ar621 LYS 223 HD3 0.09 0.01 0.02 -0.04 1.68 1.76 1ar621 LYS 223 HE2 0.06 0.01 0.01 -0.04 2.99 3.02 1ar621 LYS 223 HE3 0.11 0.01 0.02 -0.04 2.99 3.09 1ar621 HIS 224 H 0.21 0.45 -0.20 -0.55 8.41 8.32 1ar621 HIS 224 HA 0.08 0.14 0.99 -0.75 4.63 5.09 1ar621 HIS 224 HB2 0.07 -0.07 -0.19 -0.04 3.26 3.03 1ar621 HIS 224 HB3 0.07 0.11 0.06 -0.04 3.20 3.40 1ar621 HIS 224 HD2 0.02 -0.03 -0.02 -0.04 6.97 6.90 1ar621 HIS 224 HE1 -0.07 -0.10 -0.02 -0.04 7.75 7.52 1ar621 ASN 225 H 0.19 0.16 0.09 -0.55 8.53 8.42 1ar621 ASN 225 HA 0.00 0.17 0.87 -0.75 4.76 5.05 1ar621 ASN 225 HB2 0.08 0.01 0.06 -0.04 2.88 2.98 1ar621 ASN 225 HB3 0.06 0.03 -0.07 -0.04 2.79 2.77 1ar621 ASN 225 HD21 0.07 0.01 -0.13 -0.04 7.03 6.94 1ar621 ASN 225 HD22 0.09 0.07 -0.09 -0.04 7.74 7.77 1ar621 ASN 226 H -0.02 0.34 0.46 -0.55 8.53 8.76 1ar621 ASN 226 HA -0.37 0.07 0.62 -0.75 4.76 4.32 1ar621 ASN 226 HB2 0.10 -0.02 0.21 -0.04 2.88 3.12 1ar621 ASN 226 HB3 -0.42 0.18 0.25 -0.04 2.79 2.76 1ar621 ASN 226 HD21 0.26 -0.00 0.08 -0.04 7.03 7.32 1ar621 ASN 226 HD22 0.32 -0.01 0.09 -0.04 7.74 8.10 1ar621 TRP 227 H 0.18 0.39 0.24 -0.55 7.97 8.23 1ar621 TRP 227 HA -0.04 0.31 1.11 -0.75 4.62 5.24 1ar621 TRP 227 HB2 -0.06 -0.10 0.00 -0.04 3.23 3.04 1ar621 TRP 227 HB3 -0.04 0.05 -0.17 -0.04 3.23 3.03 1ar621 TRP 227 HD1 0.21 -0.05 -0.07 -0.04 7.22 7.27 1ar621 TRP 227 HE1 0.06 0.48 0.06 -0.04 10.20 10.75 1ar621 TRP 227 HE3 -0.03 -0.01 -0.47 -0.04 7.59 7.04 1ar621 TRP 227 HZ2 0.08 0.10 -0.05 -0.04 7.44 7.53 1ar621 TRP 227 HZ3 0.02 0.20 -0.23 -0.04 7.13 7.08 1ar621 TRP 227 HH2 0.09 -0.03 -0.02 -0.04 7.19 7.19 1ar621 GLY 228 H 0.23 0.71 0.33 -0.55 8.43 9.15 1ar621 GLY 228 HA2 0.17 0.19 1.12 -0.51 4.01 4.98 1ar621 GLY 228 HA3 0.08 0.05 0.41 -0.51 4.01 4.04 1ar621 ILE 229 H 0.28 0.58 0.23 -0.55 8.25 8.79 1ar621 ILE 229 HA 0.16 0.36 1.07 -0.75 4.18 5.01 1ar621 ILE 229 HB 0.33 -0.09 0.07 -0.04 1.89 2.16 1ar621 ILE 229 HG12 0.03 -0.06 -0.31 -0.04 1.49 1.11 1ar621 ILE 229 HG13 -0.10 -0.03 -0.18 -0.04 1.21 0.86 1ar621 ILE 229 HG23 0.09 0.00 -0.25 -0.04 0.93 0.73 1ar621 ILE 229 HD13 -0.09 0.04 -0.15 -0.04 0.88 0.65 1ar621 ALA 230 H 0.25 0.72 0.23 -0.55 8.40 9.06 1ar621 ALA 230 HA 0.50 0.26 1.11 -0.75 4.34 5.46 1ar621 ALA 230 HB3 0.27 -0.01 0.00 -0.04 1.41 1.64 1ar621 ILE 231 H 0.49 0.75 0.27 -0.55 8.25 9.21 1ar621 ILE 231 HA 0.16 0.38 1.13 -0.75 4.18 5.10 1ar621 ILE 231 HB 0.54 -0.05 0.12 -0.04 1.89 2.45 1ar621 ILE 231 HG12 0.07 0.02 -0.15 -0.04 1.49 1.39 1ar621 ILE 231 HG13 0.35 -0.04 -0.42 -0.04 1.21 1.06 1ar621 ILE 231 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.68 1ar621 ILE 231 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.70 1ar621 LEU 232 H 0.11 0.57 0.23 -0.55 8.37 8.74 1ar621 LEU 232 HA 0.00 0.22 1.05 -0.75 4.35 4.87 1ar621 LEU 232 HB2 0.02 -0.06 0.00 -0.04 1.64 1.57 1ar621 LEU 232 HB3 -0.10 0.11 -0.07 -0.04 1.64 1.54 1ar621 LEU 232 HG -0.40 0.06 -0.21 -0.04 1.64 1.05 1ar621 LEU 232 HD13 -0.27 -0.02 -0.27 -0.04 0.93 0.34 1ar621 LEU 232 HD23 -0.72 0.02 -0.03 -0.04 0.89 0.12 1ar621 PRO 233 HA -0.02 0.09 0.53 -0.51 4.44 4.54 1ar621 PRO 233 HB2 0.21 0.01 -0.05 -0.04 2.28 2.42 1ar621 PRO 233 HB3 0.29 -0.03 -0.01 -0.04 2.02 2.23 1ar621 PRO 233 HG2 0.04 0.20 0.03 -0.04 2.03 2.26 1ar621 PRO 233 HG3 0.01 -0.03 -0.09 -0.04 2.03 1.87 1ar621 PRO 233 HD2 -0.08 0.27 -0.03 -0.04 3.68 3.80 1ar621 PRO 233 HD3 -0.11 0.06 -0.06 -0.04 3.65 3.50 1ar621 LEU 234 H 0.09 0.41 0.46 -0.55 8.37 8.78 1ar621 LEU 234 HA 0.12 0.06 0.61 -0.75 4.35 4.39 1ar621 LEU 234 HB2 0.15 -0.02 0.00 -0.04 1.64 1.73 1ar621 LEU 234 HB3 0.17 -0.04 -0.01 -0.04 1.64 1.72 1ar621 LEU 234 HG 0.14 -0.04 0.08 -0.04 1.64 1.78 1ar621 LEU 234 HD13 0.33 -0.01 -0.11 -0.04 0.93 1.10 1ar621 LEU 234 HD23 0.24 0.00 -0.09 -0.04 0.89 1.00 1ar621 ALA 235 H 0.19 0.38 0.16 -0.55 8.40 8.58 1ar621 ALA 235 HA 0.13 0.24 0.66 -0.75 4.34 4.61 1ar621 ALA 235 HB3 0.13 -0.03 0.01 -0.04 1.41 1.49 1ar621 PRO 236 HA 0.38 0.05 0.31 -0.51 4.44 4.67 1ar621 PRO 236 HB2 0.10 0.13 -0.04 -0.04 2.28 2.43 1ar621 PRO 236 HB3 0.16 0.10 0.11 -0.04 2.02 2.35 1ar621 PRO 236 HG2 0.08 0.01 0.03 -0.04 2.03 2.11 1ar621 PRO 236 HG3 0.10 0.06 0.04 -0.04 2.03 2.18 1ar621 PRO 236 HD2 0.10 0.06 0.13 -0.04 3.68 3.93 1ar621 PRO 236 HD3 0.12 0.21 0.04 -0.04 3.65 3.98 1ar621 LEU 237 H 0.17 0.12 0.08 -0.55 8.37 8.19 1ar621 LEU 237 HA -0.32 0.21 0.64 -0.75 4.35 4.12 1ar621 LEU 237 HB2 -1.78 -0.02 -0.05 -0.04 1.64 -0.25 1ar621 LEU 237 HB3 -0.43 -0.06 -0.18 -0.04 1.64 0.94 1ar621 LEU 237 HG -0.26 -0.03 -0.32 -0.04 1.64 0.98 1ar621 LEU 237 HD13 -0.66 0.04 -0.05 -0.04 0.93 0.22 1ar621 LEU 237 HD23 -0.50 -0.02 -0.33 -0.04 0.89 -0.01 1ar621 ASN 238 H -0.09 0.53 0.35 -0.55 8.53 8.78 1ar621 ASN 238 HA -0.02 0.10 0.50 -0.75 4.76 4.58 1ar621 ASN 238 HB2 0.01 0.10 -0.27 -0.04 2.88 2.68 1ar621 ASN 238 HB3 0.01 -0.06 -0.10 -0.04 2.79 2.59 1ar621 ASN 238 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.92 1ar621 ASN 238 HD22 0.02 0.02 -0.20 -0.04 7.74 7.54 1ar621 PHE 239 H -0.01 0.31 0.08 -0.55 8.34 8.16 1ar621 PHE 239 HA -0.20 0.24 0.92 -0.75 4.62 4.82 1ar621 PHE 239 HB2 -0.66 0.06 -0.14 -0.04 3.15 2.37 1ar621 PHE 239 HB3 -0.26 -0.05 -0.01 -0.04 3.06 2.71 1ar621 PHE 239 HD2 -0.31 0.10 -0.14 -0.04 7.28 6.90 1ar621 PHE 239 HE2 -0.05 -0.03 -0.08 -0.04 7.38 7.18 1ar621 PHE 239 HZ -0.08 0.00 -0.05 -0.04 7.32 7.15 1ar621 ALA 240 H -0.33 0.40 0.18 -0.55 8.40 8.10 1ar621 ALA 240 HA -0.28 0.07 0.36 -0.75 4.34 3.73 1ar621 ALA 240 HB3 -0.89 0.01 0.09 -0.04 1.41 0.58 1ar621 SER 241 H -0.30 0.05 0.17 -0.55 8.46 7.83 1ar621 SER 241 HA -0.12 0.26 0.57 -0.75 4.49 4.44 1ar621 SER 241 HB2 -0.11 -0.06 0.08 -0.04 3.95 3.82 1ar621 SER 241 HB3 -0.08 -0.02 0.22 -0.04 3.93 4.01 1ar621 GLU 242 H -0.25 0.53 0.21 -0.55 8.60 8.55 1ar621 GLU 242 HA -0.05 0.01 0.63 -0.75 4.29 4.12 1ar621 GLU 242 HB2 0.04 0.04 0.06 -0.04 2.09 2.19 1ar621 GLU 242 HB3 0.03 -0.08 0.00 -0.04 1.99 1.91 1ar621 GLU 242 HG2 -0.13 0.05 0.00 -0.04 2.34 2.22 1ar621 GLU 242 HG3 0.14 0.02 -0.02 -0.04 2.34 2.44 1ar621 SER 243 H -0.02 0.11 0.22 -0.55 8.46 8.22 1ar621 SER 243 HA -0.01 0.16 0.64 -0.75 4.49 4.52 1ar621 SER 243 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 1ar621 SER 243 HB3 -0.01 0.04 0.15 -0.04 3.93 4.07 1ar621 SER 244 H 0.01 -0.01 -0.14 -0.55 8.46 7.77 1ar621 SER 244 HA 0.02 0.24 0.93 -0.75 4.49 4.93 1ar621 SER 244 HB2 0.03 -0.05 0.13 -0.04 3.95 4.02 1ar621 SER 244 HB3 0.03 0.03 0.12 -0.04 3.93 4.07 1ar621 PRO 245 HA 0.07 0.05 0.43 -0.51 4.44 4.49 1ar621 PRO 245 HB2 -0.01 0.04 -0.21 -0.04 2.28 2.07 1ar621 PRO 245 HB3 0.14 -0.01 -0.01 -0.04 2.02 2.10 1ar621 PRO 245 HG2 -0.02 0.06 -0.18 -0.04 2.03 1.85 1ar621 PRO 245 HG3 0.04 0.03 -0.02 -0.04 2.03 2.04 1ar621 PRO 245 HD2 0.01 0.14 -0.10 -0.04 3.68 3.69 1ar621 PRO 245 HD3 0.02 0.15 -0.61 -0.04 3.65 3.16 1ar621 GLU 246 H 0.02 0.24 0.18 -0.55 8.60 8.50 1ar621 GLU 246 HA 0.02 0.36 0.74 -0.75 4.29 4.66 1ar621 GLU 246 HB2 0.05 0.06 -0.18 -0.04 2.09 1.97 1ar621 GLU 246 HB3 0.03 -0.07 0.04 -0.04 1.99 1.96 1ar621 GLU 246 HG2 0.10 0.07 -0.10 -0.04 2.34 2.36 1ar621 GLU 246 HG3 0.06 -0.05 -0.11 -0.04 2.34 2.21 1ar621 ILE 247 H 0.03 0.54 0.28 -0.55 8.25 8.55 1ar621 ILE 247 HA -0.01 0.17 0.33 -0.75 4.18 3.90 1ar621 ILE 247 HB -0.00 0.18 0.15 -0.04 1.89 2.18 1ar621 ILE 247 HG12 -0.24 -0.09 -0.07 -0.04 1.49 1.05 1ar621 ILE 247 HG13 0.26 -0.03 -0.08 -0.04 1.21 1.32 1ar621 ILE 247 HG23 -0.19 -0.03 0.09 -0.04 0.93 0.75 1ar621 ILE 247 HD13 -0.07 -0.01 -0.17 -0.04 0.88 0.59 1ar621 PRO 248 HA 0.04 0.16 0.85 -0.51 4.44 4.99 1ar621 PRO 248 HB2 -0.02 0.00 -0.07 -0.04 2.28 2.15 1ar621 PRO 248 HB3 -0.00 0.05 0.06 -0.04 2.02 2.10 1ar621 PRO 248 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1ar621 PRO 248 HG3 -0.01 0.02 0.03 -0.04 2.03 2.04 1ar621 PRO 248 HD2 -0.02 0.15 0.26 -0.04 3.68 4.02 1ar621 PRO 248 HD3 -0.00 0.12 0.07 -0.04 3.65 3.79 1ar621 ILE 249 H -0.09 0.69 0.29 -0.55 8.25 8.60 1ar621 ILE 249 HA -0.11 0.37 0.96 -0.75 4.18 4.65 1ar621 ILE 249 HB -0.46 -0.08 0.03 -0.04 1.89 1.34 1ar621 ILE 249 HG12 -0.12 0.07 -0.10 -0.04 1.49 1.29 1ar621 ILE 249 HG13 -0.03 -0.05 -0.43 -0.04 1.21 0.65 1ar621 ILE 249 HG23 -0.30 -0.00 -0.20 -0.04 0.93 0.39 1ar621 ILE 249 HD13 -0.85 -0.02 -0.17 -0.04 0.88 -0.20 1ar621 THR 250 H -0.14 0.67 0.27 -0.55 8.28 8.53 1ar621 THR 250 HA -0.15 0.20 1.09 -0.75 4.39 4.78 1ar621 THR 250 HB -0.11 -0.04 0.10 -0.04 4.32 4.23 1ar621 THR 250 HG23 -0.09 0.02 -0.19 -0.04 1.22 0.91 1ar621 LEU 251 H -0.26 0.26 0.06 -0.55 8.37 7.89 1ar621 LEU 251 HA -0.28 0.24 1.14 -0.75 4.35 4.69 1ar621 LEU 251 HB2 -0.58 0.03 0.10 -0.04 1.64 1.14 1ar621 LEU 251 HB3 -0.44 -0.00 -0.17 -0.04 1.64 0.98 1ar621 LEU 251 HG -0.51 -0.01 -0.14 -0.04 1.64 0.93 1ar621 LEU 251 HD13 -0.71 0.00 -0.26 -0.04 0.93 -0.08 1ar621 LEU 251 HD23 -1.47 0.01 -0.14 -0.04 0.89 -0.75 1ar621 THR 252 H -0.14 0.70 0.24 -0.55 8.28 8.53 1ar621 THR 252 HA -0.04 0.30 1.02 -0.75 4.39 4.91 1ar621 THR 252 HB -0.11 -0.02 0.08 -0.04 4.32 4.24 1ar621 THR 252 HG23 0.00 -0.02 -0.37 -0.04 1.22 0.78 1ar621 ILE 253 H 0.06 0.75 0.28 -0.55 8.25 8.79 1ar621 ILE 253 HA 0.09 0.30 1.09 -0.75 4.18 4.90 1ar621 ILE 253 HB -0.06 0.00 0.02 -0.04 1.89 1.81 1ar621 ILE 253 HG12 -0.16 -0.02 -0.15 -0.04 1.49 1.13 1ar621 ILE 253 HG13 -0.18 -0.09 -0.57 -0.04 1.21 0.33 1ar621 ILE 253 HG23 -0.09 -0.01 -0.24 -0.04 0.93 0.55 1ar621 ILE 253 HD13 -0.29 -0.00 -0.19 -0.04 0.88 0.36 1ar621 ALA 254 H 0.04 0.62 0.25 -0.55 8.40 8.76 1ar621 ALA 254 HA -0.08 0.42 1.07 -0.75 4.34 5.00 1ar621 ALA 254 HB3 -0.71 -0.05 -0.22 -0.04 1.41 0.39 1ar621 PRO 255 HA -0.34 0.32 0.83 -0.51 4.44 4.74 1ar621 PRO 255 HB2 -0.03 -0.09 -0.11 -0.04 2.28 2.01 1ar621 PRO 255 HB3 -0.33 0.02 0.09 -0.04 2.02 1.76 1ar621 PRO 255 HG2 0.03 0.33 0.19 -0.04 2.03 2.54 1ar621 PRO 255 HG3 -0.95 -0.02 0.08 -0.04 2.03 1.10 1ar621 PRO 255 HD2 0.04 0.29 0.43 -0.04 3.68 4.40 1ar621 PRO 255 HD3 0.01 0.10 0.04 -0.04 3.65 3.76 1ar621 MET 256 H -0.36 0.66 0.14 -0.55 8.47 8.36 1ar621 MET 256 HA -0.15 0.11 0.70 -0.75 4.52 4.42 1ar621 MET 256 HB2 -0.27 -0.05 -0.24 -0.04 2.15 1.54 1ar621 MET 256 HB3 -0.17 0.01 -0.14 -0.04 2.03 1.69 1ar621 MET 256 HG2 -0.17 0.03 -0.19 -0.04 2.63 2.26 1ar621 MET 256 HG3 -0.23 0.08 -0.66 -0.04 2.56 1.71 1ar621 MET 256 HE3 0.00 -0.00 -0.10 -0.04 2.10 1.96 1ar621 CYS 257 H -0.15 0.14 0.02 -0.55 8.50 7.97 1ar621 CYS 257 HA -0.62 0.00 0.26 -0.75 4.58 3.47 1ar621 CYS 257 HB2 -0.43 0.10 -0.20 -0.04 2.97 2.39 1ar621 CYS 257 HB3 -1.22 -0.00 -0.24 -0.04 2.97 1.47 1ar621 CYS 258 H -0.10 -0.03 -0.27 -0.55 8.50 7.55 1ar621 CYS 258 HA -0.31 0.38 1.13 -0.75 4.58 5.03 1ar621 CYS 258 HB2 -0.24 0.11 0.08 -0.04 2.97 2.88 1ar621 CYS 258 HB3 -0.02 -0.05 0.07 -0.04 2.97 2.93 1ar621 GLU 259 H -0.48 0.47 0.43 -0.55 8.60 8.48 1ar621 GLU 259 HA -0.09 0.32 0.83 -0.75 4.29 4.59 1ar621 GLU 259 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 1ar621 GLU 259 HB3 0.17 -0.02 -0.09 -0.04 1.99 2.00 1ar621 GLU 259 HG2 -0.16 0.02 0.09 -0.04 2.34 2.25 1ar621 GLU 259 HG3 -0.16 -0.02 -0.13 -0.04 2.34 2.00 1ar621 PHE 260 H -0.03 0.54 0.36 -0.55 8.34 8.65 1ar621 PHE 260 HA -0.20 0.19 1.06 -0.75 4.62 4.92 1ar621 PHE 260 HB2 -0.81 -0.12 0.12 -0.04 3.15 2.31 1ar621 PHE 260 HB3 -0.88 0.17 0.06 -0.04 3.06 2.36 1ar621 PHE 260 HD2 -0.14 0.13 -0.06 -0.04 7.28 7.17 1ar621 PHE 260 HE2 -0.14 -0.05 -0.13 -0.04 7.38 7.02 1ar621 PHE 260 HZ -0.37 -0.02 -0.11 -0.04 7.32 6.78 1ar621 ASN 261 H -0.01 0.46 0.13 -0.55 8.53 8.57 1ar621 ASN 261 HA 0.09 0.22 0.92 -0.75 4.76 5.23 1ar621 ASN 261 HB2 -0.02 -0.04 -0.01 -0.04 2.88 2.77 1ar621 ASN 261 HB3 0.06 -0.07 0.02 -0.04 2.79 2.76 1ar621 ASN 261 HD21 0.01 0.14 -0.12 -0.04 7.03 7.02 1ar621 ASN 261 HD22 0.04 -0.14 -0.16 -0.04 7.74 7.45 1ar621 GLY 262 H 0.17 0.15 0.11 -0.55 8.43 8.31 1ar621 GLY 262 HA2 0.18 0.04 0.37 -0.51 4.01 4.09 1ar621 GLY 262 HA3 0.29 0.01 0.43 -0.51 4.01 4.23 1ar621 LEU 263 H 0.18 0.01 0.08 -0.55 8.37 8.09 1ar621 LEU 263 HA -0.13 0.29 0.63 -0.75 4.35 4.39 1ar621 LEU 263 HB2 0.01 -0.02 0.05 -0.04 1.64 1.63 1ar621 LEU 263 HB3 0.04 -0.09 0.14 -0.04 1.64 1.68 1ar621 LEU 263 HG -0.06 0.05 -0.16 -0.04 1.64 1.43 1ar621 LEU 263 HD13 -0.41 0.06 -0.00 -0.04 0.93 0.54 1ar621 LEU 263 HD23 -0.04 -0.03 -0.03 -0.04 0.89 0.75 1ar621 ARG 264 H 0.01 0.68 0.31 -0.55 8.46 8.90 1ar621 ARG 264 HA 0.03 0.03 0.39 -0.75 4.34 4.03 1ar621 ARG 264 HB2 0.02 -0.18 0.27 -0.04 1.90 1.97 1ar621 ARG 264 HB3 0.02 -0.04 0.17 -0.04 1.80 1.91 1ar621 ARG 264 HG2 0.03 -0.08 -0.15 -0.04 1.67 1.43 1ar621 ARG 264 HG3 0.06 0.09 -0.24 -0.04 1.67 1.54 1ar621 ARG 264 HD2 0.01 -0.08 -0.01 -0.04 3.22 3.09 1ar621 ARG 264 HD3 0.03 -0.09 -0.05 -0.04 3.22 3.08 1ar621 ASN 265 H 0.02 0.04 0.13 -0.55 8.53 8.18 1ar621 ASN 265 HA 0.11 0.08 0.76 -0.75 4.76 4.96 1ar621 ASN 265 HB2 -0.03 0.03 0.10 -0.04 2.88 2.93 1ar621 ASN 265 HB3 0.01 -0.04 0.12 -0.04 2.79 2.85 1ar621 ASN 265 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.88 1ar621 ASN 265 HD22 -0.04 0.06 -0.06 -0.04 7.74 7.65 1ar621 ILE 266 H -0.25 0.02 0.12 -0.55 8.25 7.58 1ar621 ILE 266 HA -0.48 0.27 0.50 -0.75 4.18 3.71 1ar621 ILE 266 HB -1.58 -0.06 0.06 -0.04 1.89 0.27 1ar621 ILE 266 HG12 -0.32 0.24 -0.16 -0.04 1.49 1.21 1ar621 ILE 266 HG13 -0.60 0.00 -0.33 -0.04 1.21 0.24 1ar621 ILE 266 HG23 -0.24 -0.03 -0.07 -0.04 0.93 0.54 1ar621 ILE 266 HD13 -0.23 -0.03 -0.05 -0.04 0.88 0.53 1ar621 THR 267 H -0.09 0.79 0.29 -0.55 8.28 8.72 1ar621 THR 267 HA -0.07 -0.02 0.68 -0.75 4.39 4.23 1ar621 THR 267 HB 0.25 -0.00 0.21 -0.04 4.32 4.73 1ar621 THR 267 HG23 0.07 -0.03 -0.15 -0.04 1.22 1.07 1ar621 LEU 268 H -0.10 0.15 0.05 -0.55 8.37 7.92 1ar621 LEU 268 HA -0.25 0.22 0.84 -0.75 4.35 4.41 1ar621 LEU 268 HB2 -0.09 -0.05 0.18 -0.04 1.64 1.63 1ar621 LEU 268 HB3 -0.11 -0.00 0.07 -0.04 1.64 1.56 1ar621 LEU 268 HG -0.14 0.12 -0.39 -0.04 1.64 1.19 1ar621 LEU 268 HD13 -0.08 -0.03 -0.02 -0.04 0.93 0.77 1ar621 LEU 268 HD23 -0.16 0.03 -0.07 -0.04 0.89 0.65 1ar621 PRO 269 HA -0.07 0.05 0.32 -0.51 4.44 4.23 1ar621 PRO 269 HB2 0.12 0.05 -0.30 -0.04 2.28 2.10 1ar621 PRO 269 HB3 0.07 0.03 -0.03 -0.04 2.02 2.05 1ar621 PRO 269 HG2 -0.06 0.02 -0.05 -0.04 2.03 1.90 1ar621 PRO 269 HG3 0.07 0.06 -0.06 -0.04 2.03 2.05 1ar621 PRO 269 HD2 -0.34 0.09 0.11 -0.04 3.68 3.50 1ar621 PRO 269 HD3 -0.43 0.29 -0.36 -0.04 3.65 3.11 1ar621 ARG 270 H -0.06 0.13 0.10 -0.55 8.46 8.07 1ar621 ARG 270 HA -0.01 0.09 0.75 -0.75 4.34 4.42 1ar621 ARG 270 HB2 -0.03 0.02 0.11 -0.04 1.90 1.96 1ar621 ARG 270 HB3 -0.04 -0.04 0.22 -0.04 1.80 1.91 1ar621 ARG 270 HG2 0.02 -0.00 -0.16 -0.04 1.67 1.49 1ar621 ARG 270 HG3 -0.00 0.04 0.03 -0.04 1.67 1.70 1ar621 ARG 270 HD2 -0.01 -0.05 0.03 -0.04 3.22 3.15 1ar621 ARG 270 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1ar621 LEU 271 H 0.03 0.21 0.07 -0.55 8.37 8.13 1ar621 LEU 271 HA 0.15 0.24 1.00 -0.75 4.35 4.98 1ar621 LEU 271 HB2 0.04 -0.02 0.03 -0.04 1.64 1.65 1ar621 LEU 271 HB3 0.06 0.05 0.03 -0.04 1.64 1.74 1ar621 LEU 271 HG 0.10 -0.02 -0.35 -0.04 1.64 1.32 1ar621 LEU 271 HD13 0.08 -0.00 -0.05 -0.04 0.93 0.91 1ar621 LEU 271 HD23 0.24 0.04 -0.08 -0.04 0.89 1.06 1ar621 GLN 272 H 0.02 0.12 -0.06 -0.55 8.47 8.01 1ar621 GLN 272 HA 0.02 0.33 0.73 -0.75 4.36 4.68 1ar621 GLN 272 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 1ar621 GLN 272 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1ar621 GLN 272 HG2 0.00 -0.01 -0.01 -0.04 2.40 2.35 1ar621 GLN 272 HG3 0.01 0.13 -0.05 -0.04 2.39 2.44 1ar621 GLN 272 HE21 0.00 0.02 -0.03 -0.04 6.97 6.93 1ar621 GLN 272 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64