============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 5 0.840 94.820 35.662 11.168 -99.200 -91.000 PHE 6 1.000 88.277 30.580 13.263 -99.200 -91.000 HIS 12 0.900 84.491 32.304 17.050 -99.200 -91.000 PHE 14 1.000 86.480 25.834 21.552 -99.200 -91.000 HIS 29 0.900 72.289 35.801 18.817 -99.200 -91.000 PHE 65 1.000 72.432 33.077 15.112 -99.200 -91.000 PHE 66 1.000 66.588 33.209 9.433 -99.200 -91.000 PHE 74 1.000 61.768 32.591 8.919 -99.200 -91.000 PHE 81 1.000 75.693 34.806 2.221 -99.200 -91.000 PHE 89 1.000 82.227 29.871 13.042 -99.200 -91.000 TYR 97 0.840 88.284 27.936 18.470 -99.200 -91.000 PHE 99 1.000 84.868 21.925 17.244 -99.200 -91.000 TYR 109 0.840 64.248 31.859 23.034 -99.200 -91.000 PHE 121 1.000 63.792 21.419 7.681 -99.200 -91.000 HIS 122 0.900 68.621 24.820 3.801 -99.200 -91.000 TYR 123 0.840 74.356 23.405 3.700 -99.200 -91.000 HIS 133 0.900 65.436 25.226 24.806 -99.200 -91.000 HIS 134 0.900 59.369 28.346 23.326 -99.200 -91.000 PHE 151 1.000 63.871 18.571 24.586 -99.200 -91.000 HIS 182 0.900 58.702 19.825 28.308 -99.200 -91.000 TRP 183 1.040 53.719 19.792 23.291 -99.200 -91.000 TRP6 183 1.020 53.282 21.541 21.771 -99.200 -91.000 HIS 188 0.900 59.009 32.953 21.157 -99.200 -91.000 TRP 200 1.040 66.475 14.391 23.553 -99.200 -91.000 TRP6 200 1.020 68.123 15.775 22.585 -99.200 -91.000 TYR 201 0.840 74.038 16.416 26.052 -99.200 -91.000 PHE 205 1.000 73.138 13.796 21.339 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h1iA1 THR -9 HA 0.08 -0.06 0.21 -0.75 4.39 3.87 2h1iA1 THR -9 HB 0.13 -0.04 0.02 -0.04 4.32 4.38 2h1iA1 THR -9 HG23 0.07 0.01 0.06 -0.04 1.22 1.33 2h1iA1 GLU -8 H 0.08 0.16 -0.02 -0.55 8.60 8.28 2h1iA1 GLU -8 HA 0.07 0.10 0.52 -0.75 4.29 4.22 2h1iA1 GLU -8 HB2 0.04 0.15 -0.04 -0.04 2.09 2.20 2h1iA1 GLU -8 HB3 0.04 0.02 0.18 -0.04 1.99 2.18 2h1iA1 GLU -8 HG2 0.05 -0.14 0.04 -0.04 2.34 2.25 2h1iA1 GLU -8 HG3 0.05 0.03 0.10 -0.04 2.34 2.48 2h1iA1 ASN -7 H 0.12 0.23 -0.07 -0.55 8.53 8.26 2h1iA1 ASN -7 HA 0.02 0.23 0.65 -0.75 4.76 4.91 2h1iA1 ASN -7 HB2 0.18 0.00 0.14 -0.04 2.88 3.16 2h1iA1 ASN -7 HB3 -0.17 0.02 0.18 -0.04 2.79 2.78 2h1iA1 ASN -7 HD21 0.04 0.04 0.01 -0.04 7.03 7.08 2h1iA1 ASN -7 HD22 -0.28 0.13 0.06 -0.04 7.74 7.61 2h1iA1 LEU -6 H 0.09 0.20 -0.21 -0.55 8.37 7.90 2h1iA1 LEU -6 HA 0.09 0.10 0.14 -0.75 4.35 3.93 2h1iA1 LEU -6 HB2 0.08 -0.00 0.04 -0.04 1.64 1.72 2h1iA1 LEU -6 HB3 0.06 0.06 -0.01 -0.04 1.64 1.71 2h1iA1 LEU -6 HG 0.07 -0.06 0.07 -0.04 1.64 1.67 2h1iA1 LEU -6 HD13 0.05 0.02 0.03 -0.04 0.93 0.99 2h1iA1 LEU -6 HD23 0.06 0.02 -0.02 -0.04 0.89 0.90 2h1iA1 TYR -5 H 0.20 0.08 -0.23 -0.55 8.29 7.79 2h1iA1 TYR -5 HA 0.04 0.14 0.43 -0.75 4.56 4.41 2h1iA1 TYR -5 HB2 0.03 0.00 0.05 -0.04 3.06 3.10 2h1iA1 TYR -5 HB3 0.05 0.00 0.01 -0.04 2.98 3.00 2h1iA1 TYR -5 HD2 0.05 -0.01 -0.12 -0.04 7.15 7.03 2h1iA1 TYR -5 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 2h1iA1 PHE -4 H 0.27 0.14 -0.21 -0.55 8.34 7.99 2h1iA1 PHE -4 HA -0.01 0.08 0.41 -0.75 4.62 4.35 2h1iA1 PHE -4 HB2 -0.04 -0.02 0.07 -0.04 3.15 3.12 2h1iA1 PHE -4 HB3 -0.03 0.11 0.08 -0.04 3.06 3.18 2h1iA1 PHE -4 HD2 0.12 0.01 -0.10 -0.04 7.28 7.26 2h1iA1 PHE -4 HE2 -0.04 0.01 -0.09 -0.04 7.38 7.22 2h1iA1 PHE -4 HZ -0.25 0.02 -0.18 -0.04 7.32 6.87 2h1iA1 GLN -3 H 0.18 0.36 -0.10 -0.55 8.47 8.37 2h1iA1 GLN -3 HA 0.00 0.05 0.25 -0.75 4.36 3.91 2h1iA1 GLN -3 HB2 0.05 0.02 0.04 -0.04 2.15 2.22 2h1iA1 GLN -3 HB3 -0.03 0.02 0.07 -0.04 2.02 2.03 2h1iA1 GLN -3 HG2 0.19 0.02 0.01 -0.04 2.40 2.59 2h1iA1 GLN -3 HG3 0.27 0.15 0.04 -0.04 2.39 2.80 2h1iA1 GLN -3 HE21 0.20 0.01 -0.00 -0.04 6.97 7.13 2h1iA1 GLN -3 HE22 0.40 0.01 -0.01 -0.04 7.69 8.04 2h1iA1 SER -2 H -0.11 0.10 -0.92 -0.55 8.46 6.99 2h1iA1 SER -2 HA -0.09 0.15 0.73 -0.75 4.49 4.53 2h1iA1 SER -2 HB2 -0.06 -0.05 -0.03 -0.04 3.95 3.77 2h1iA1 SER -2 HB3 -0.15 0.09 0.07 -0.04 3.93 3.90 2h1iA1 ASN -1 H -0.28 0.22 0.03 -0.55 8.53 7.95 2h1iA1 ASN -1 HA -0.17 0.22 0.98 -0.75 4.76 5.03 2h1iA1 ASN -1 HB2 -0.65 0.09 0.09 -0.04 2.88 2.37 2h1iA1 ASN -1 HB3 -0.22 -0.07 0.14 -0.04 2.79 2.60 2h1iA1 ASN -1 HD21 -0.40 -0.07 -0.05 -0.04 7.03 6.47 2h1iA1 ASN -1 HD22 -1.09 0.26 0.06 -0.04 7.74 6.93 2h1iA1 ALA 0 H -0.31 0.40 -0.05 -0.55 8.40 7.90 2h1iA1 ALA 0 HA -0.26 0.04 0.34 -0.75 4.34 3.71 2h1iA1 ALA 0 HB3 -0.75 0.00 0.01 -0.04 1.41 0.64 2h1iA1 LYS 3 HA 0.00 0.03 0.21 -0.75 4.32 3.81 2h1iA1 LYS 3 HB2 -0.03 -0.08 0.08 -0.04 1.87 1.80 2h1iA1 LYS 3 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.72 2h1iA1 LYS 3 HG2 -0.05 0.05 0.25 -0.04 1.46 1.67 2h1iA1 LYS 3 HG3 -0.04 -0.03 0.07 -0.04 1.46 1.41 2h1iA1 LYS 3 HD2 -0.05 0.05 0.04 -0.04 1.69 1.69 2h1iA1 LYS 3 HD3 -0.05 -0.08 0.03 -0.04 1.68 1.55 2h1iA1 LYS 3 HE2 -0.07 -0.10 0.06 -0.04 2.99 2.85 2h1iA1 LYS 3 HE3 -0.07 0.10 0.05 -0.04 2.99 3.02 2h1iA1 HIS 4 H -0.20 0.32 0.23 -0.55 8.41 8.21 2h1iA1 HIS 4 HA 0.07 0.06 0.92 -0.75 4.63 4.93 2h1iA1 HIS 4 HB2 0.22 0.09 0.03 -0.04 3.26 3.56 2h1iA1 HIS 4 HB3 0.10 0.05 -0.31 -0.04 3.20 3.00 2h1iA1 HIS 4 HD2 0.30 -0.01 -0.43 -0.04 6.97 6.79 2h1iA1 HIS 4 HE1 0.02 0.01 -0.21 -0.04 7.75 7.53 2h1iA1 VAL 5 H 0.19 0.56 0.41 -0.55 8.24 8.84 2h1iA1 VAL 5 HA 0.07 0.17 0.88 -0.75 4.13 4.49 2h1iA1 VAL 5 HB 0.04 0.01 0.07 -0.04 2.12 2.20 2h1iA1 VAL 5 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2h1iA1 VAL 5 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 2h1iA1 PHE 6 H 0.17 0.21 0.17 -0.55 8.34 8.34 2h1iA1 PHE 6 HA -0.07 0.48 1.14 -0.75 4.62 5.42 2h1iA1 PHE 6 HB2 -0.39 -0.00 -0.13 -0.04 3.15 2.59 2h1iA1 PHE 6 HB3 -0.28 -0.06 0.08 -0.04 3.06 2.76 2h1iA1 PHE 6 HD2 -0.19 -0.04 -0.12 -0.04 7.28 6.90 2h1iA1 PHE 6 HE2 -0.11 -0.01 -0.12 -0.04 7.38 7.09 2h1iA1 PHE 6 HZ 0.06 0.06 -0.07 -0.04 7.32 7.33 2h1iA1 GLN 7 H -0.63 0.58 0.27 -0.55 8.47 8.15 2h1iA1 GLN 7 HA -0.21 0.15 1.02 -0.75 4.36 4.56 2h1iA1 GLN 7 HB2 -0.23 -0.02 0.19 -0.04 2.15 2.05 2h1iA1 GLN 7 HB3 -0.16 0.09 0.04 -0.04 2.02 1.95 2h1iA1 GLN 7 HG2 -0.07 0.04 -0.05 -0.04 2.40 2.28 2h1iA1 GLN 7 HG3 -0.10 -0.09 -0.30 -0.04 2.39 1.87 2h1iA1 GLN 7 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.83 2h1iA1 GLN 7 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.55 2h1iA1 LYS 8 H -0.18 0.13 0.06 -0.55 8.42 7.88 2h1iA1 LYS 8 HA -0.30 0.01 0.49 -0.75 4.32 3.75 2h1iA1 LYS 8 HB2 0.26 -0.02 0.11 -0.04 1.87 2.18 2h1iA1 LYS 8 HB3 0.05 -0.01 0.07 -0.04 1.79 1.86 2h1iA1 LYS 8 HG2 0.07 0.09 -0.01 -0.04 1.46 1.56 2h1iA1 LYS 8 HG3 0.25 0.05 0.05 -0.04 1.46 1.77 2h1iA1 LYS 8 HD2 0.14 -0.05 0.00 -0.04 1.69 1.74 2h1iA1 LYS 8 HD3 0.07 0.01 -0.05 -0.04 1.68 1.67 2h1iA1 LYS 8 HE2 0.09 0.00 0.00 -0.04 2.99 3.05 2h1iA1 LYS 8 HE3 0.15 0.08 0.01 -0.04 2.99 3.19 2h1iA1 GLY 9 H -0.09 0.04 0.15 -0.55 8.43 7.99 2h1iA1 GLY 9 HA2 -0.09 0.17 0.24 -0.51 4.01 3.82 2h1iA1 GLY 9 HA3 -0.08 0.08 0.08 -0.51 4.01 3.59 2h1iA1 LYS 10 H -0.04 0.27 0.18 -0.55 8.42 8.28 2h1iA1 LYS 10 HA -0.01 0.05 0.48 -0.75 4.32 4.09 2h1iA1 LYS 10 HB2 -0.02 0.04 0.16 -0.04 1.87 2.00 2h1iA1 LYS 10 HB3 -0.01 -0.03 0.12 -0.04 1.79 1.82 2h1iA1 LYS 10 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.38 2h1iA1 LYS 10 HG3 -0.01 0.00 0.09 -0.04 1.46 1.51 2h1iA1 LYS 10 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 2h1iA1 LYS 10 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2h1iA1 LYS 10 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 2h1iA1 LYS 10 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2h1iA1 ASP 11 H -0.02 0.51 -0.12 -0.55 8.40 8.23 2h1iA1 ASP 11 HA 0.01 0.14 0.94 -0.75 4.63 4.96 2h1iA1 ASP 11 HB2 0.00 0.03 -0.10 -0.04 2.71 2.60 2h1iA1 ASP 11 HB3 -0.00 0.02 0.06 -0.04 2.70 2.74 2h1iA1 THR 12 H 0.02 0.19 0.09 -0.55 8.28 8.02 2h1iA1 THR 12 HA 0.03 0.10 0.30 -0.75 4.39 4.07 2h1iA1 THR 12 HB 0.04 -0.02 -0.00 -0.04 4.32 4.30 2h1iA1 THR 12 HG23 0.09 0.01 0.10 -0.04 1.22 1.37 2h1iA1 SER 13 H 0.02 -0.03 -0.24 -0.55 8.46 7.66 2h1iA1 SER 13 HA 0.02 0.08 0.41 -0.75 4.49 4.25 2h1iA1 SER 13 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 2h1iA1 SER 13 HB3 0.01 -0.07 0.07 -0.04 3.93 3.90 2h1iA1 LYS 14 H 0.01 0.09 -0.33 -0.55 8.42 7.63 2h1iA1 LYS 14 HA 0.00 0.09 0.54 -0.75 4.32 4.20 2h1iA1 LYS 14 HB2 0.01 0.08 0.01 -0.04 1.87 1.92 2h1iA1 LYS 14 HB3 0.04 0.07 0.03 -0.04 1.79 1.90 2h1iA1 LYS 14 HG2 0.01 0.03 -0.04 -0.04 1.46 1.43 2h1iA1 LYS 14 HG3 0.01 -0.12 -0.04 -0.04 1.46 1.27 2h1iA1 LYS 14 HD2 0.03 -0.11 -0.06 -0.04 1.69 1.51 2h1iA1 LYS 14 HD3 0.08 0.06 -0.02 -0.04 1.68 1.76 2h1iA1 LYS 14 HE2 0.02 0.05 -0.02 -0.04 2.99 3.00 2h1iA1 LYS 14 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.87 2h1iA1 PRO 15 HA -0.05 0.18 0.37 -0.51 4.44 4.43 2h1iA1 PRO 15 HB2 -0.07 -0.03 -0.13 -0.04 2.28 2.01 2h1iA1 PRO 15 HB3 -0.18 -0.00 -0.11 -0.04 2.02 1.69 2h1iA1 PRO 15 HG2 -0.23 0.03 0.00 -0.04 2.03 1.79 2h1iA1 PRO 15 HG3 -0.16 0.06 0.04 -0.04 2.03 1.92 2h1iA1 PRO 15 HD2 0.06 0.06 0.14 -0.04 3.68 3.90 2h1iA1 PRO 15 HD3 -0.02 0.12 0.21 -0.04 3.65 3.93 2h1iA1 VAL 16 H -0.11 0.46 0.36 -0.55 8.24 8.41 2h1iA1 VAL 16 HA -0.19 0.11 0.78 -0.75 4.13 4.07 2h1iA1 VAL 16 HB -0.36 0.01 0.19 -0.04 2.12 1.92 2h1iA1 VAL 16 HG13 -0.52 -0.04 -0.33 -0.04 0.97 0.04 2h1iA1 VAL 16 HG23 -0.71 0.00 0.04 -0.04 0.95 0.25 2h1iA1 LEU 17 H -0.14 0.93 0.28 -0.55 8.37 8.89 2h1iA1 LEU 17 HA -0.07 0.23 0.67 -0.75 4.35 4.42 2h1iA1 LEU 17 HB2 -0.11 0.04 0.21 -0.04 1.64 1.74 2h1iA1 LEU 17 HB3 -0.08 -0.11 -0.04 -0.04 1.64 1.37 2h1iA1 LEU 17 HG -0.11 0.14 -0.06 -0.04 1.64 1.57 2h1iA1 LEU 17 HD13 -0.18 -0.02 -0.06 -0.04 0.93 0.63 2h1iA1 LEU 17 HD23 -0.13 -0.01 -0.17 -0.04 0.89 0.54 2h1iA1 LEU 18 H -0.02 0.73 0.36 -0.55 8.37 8.89 2h1iA1 LEU 18 HA 0.03 0.32 0.82 -0.75 4.35 4.76 2h1iA1 LEU 18 HB2 0.04 0.02 -0.01 -0.04 1.64 1.66 2h1iA1 LEU 18 HB3 0.02 -0.05 0.01 -0.04 1.64 1.59 2h1iA1 LEU 18 HG 0.02 -0.10 -0.32 -0.04 1.64 1.21 2h1iA1 LEU 18 HD13 0.13 0.03 -0.03 -0.04 0.93 1.01 2h1iA1 LEU 18 HD23 0.07 -0.00 -0.11 -0.04 0.89 0.81 2h1iA1 LEU 19 H 0.06 0.66 0.49 -0.55 8.37 9.03 2h1iA1 LEU 19 HA 0.04 0.33 1.06 -0.75 4.35 5.02 2h1iA1 LEU 19 HB2 0.07 -0.08 0.12 -0.04 1.64 1.71 2h1iA1 LEU 19 HB3 0.06 -0.11 -0.05 -0.04 1.64 1.50 2h1iA1 LEU 19 HG 0.00 0.18 -0.19 -0.04 1.64 1.60 2h1iA1 LEU 19 HD13 0.00 -0.04 -0.29 -0.04 0.93 0.56 2h1iA1 LEU 19 HD23 0.00 0.00 -0.21 -0.04 0.89 0.64 2h1iA1 LEU 20 H 0.04 0.57 0.30 -0.55 8.37 8.74 2h1iA1 LEU 20 HA 0.11 0.19 1.04 -0.75 4.35 4.93 2h1iA1 LEU 20 HB2 -0.17 -0.07 0.06 -0.04 1.64 1.41 2h1iA1 LEU 20 HB3 -0.74 -0.03 0.06 -0.04 1.64 0.89 2h1iA1 LEU 20 HG -0.09 -0.05 -0.68 -0.04 1.64 0.78 2h1iA1 LEU 20 HD13 -0.19 0.00 -0.16 -0.04 0.93 0.54 2h1iA1 LEU 20 HD23 -0.41 0.03 -0.09 -0.04 0.89 0.37 2h1iA1 HIS 21 H 0.26 0.25 0.12 -0.55 8.41 8.50 2h1iA1 HIS 21 HA 0.17 -0.01 0.34 -0.75 4.63 4.38 2h1iA1 HIS 21 HB2 0.10 -0.05 0.18 -0.04 3.26 3.45 2h1iA1 HIS 21 HB3 0.10 0.13 0.13 -0.04 3.20 3.51 2h1iA1 HIS 21 HD2 0.08 0.26 -0.04 -0.04 6.97 7.22 2h1iA1 HIS 21 HE1 -0.37 0.02 -0.50 -0.04 7.75 6.86 2h1iA1 GLY 22 H 0.33 0.07 0.19 -0.55 8.43 8.47 2h1iA1 GLY 22 HA2 0.07 0.02 0.92 -0.51 4.01 4.51 2h1iA1 GLY 22 HA3 0.17 0.05 0.36 -0.51 4.01 4.08 2h1iA1 THR 23 H 0.02 0.00 0.22 -0.55 8.28 7.98 2h1iA1 THR 23 HA 0.05 0.18 0.50 -0.75 4.39 4.37 2h1iA1 THR 23 HB 0.00 -0.03 0.19 -0.04 4.32 4.44 2h1iA1 THR 23 HG23 -0.02 0.03 -0.12 -0.04 1.22 1.06 2h1iA1 GLY 24 H 0.02 0.61 0.35 -0.55 8.43 8.86 2h1iA1 GLY 24 HA2 -0.04 0.09 0.27 -0.51 4.01 3.82 2h1iA1 GLY 24 HA3 -0.00 0.04 0.44 -0.51 4.01 3.98 2h1iA1 GLY 25 H 0.03 0.33 -0.15 -0.55 8.43 8.09 2h1iA1 GLY 25 HA2 -0.06 0.16 0.77 -0.51 4.01 4.37 2h1iA1 GLY 25 HA3 -0.02 -0.12 0.38 -0.51 4.01 3.74 2h1iA1 ASN 26 H -0.15 0.10 0.26 -0.55 8.53 8.20 2h1iA1 ASN 26 HA -0.69 0.20 0.48 -0.75 4.76 3.99 2h1iA1 ASN 26 HB2 -0.15 -0.03 0.19 -0.04 2.88 2.85 2h1iA1 ASN 26 HB3 -0.19 0.28 -0.10 -0.04 2.79 2.74 2h1iA1 ASN 26 HD21 -0.05 0.01 -0.06 -0.04 7.03 6.89 2h1iA1 ASN 26 HD22 -0.08 0.13 -0.07 -0.04 7.74 7.69 2h1iA1 GLU 27 H -0.06 0.27 0.07 -0.55 8.60 8.33 2h1iA1 GLU 27 HA 0.16 0.13 0.10 -0.75 4.29 3.93 2h1iA1 GLU 27 HB2 0.10 0.07 -0.23 -0.04 2.09 1.99 2h1iA1 GLU 27 HB3 0.10 0.05 -0.38 -0.04 1.99 1.72 2h1iA1 GLU 27 HG2 0.01 -0.01 -0.24 -0.04 2.34 2.06 2h1iA1 GLU 27 HG3 0.03 0.06 -0.16 -0.04 2.34 2.23 2h1iA1 LEU 28 H -0.01 -0.01 -0.65 -0.55 8.37 7.15 2h1iA1 LEU 28 HA 0.01 0.27 0.91 -0.75 4.35 4.78 2h1iA1 LEU 28 HB2 -0.02 -0.02 -0.05 -0.04 1.64 1.52 2h1iA1 LEU 28 HB3 -0.01 0.04 0.01 -0.04 1.64 1.63 2h1iA1 LEU 28 HG -0.02 -0.05 -0.13 -0.04 1.64 1.41 2h1iA1 LEU 28 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 2h1iA1 LEU 28 HD23 0.00 0.04 -0.15 -0.04 0.89 0.73 2h1iA1 ASP 29 H 0.01 0.28 0.02 -0.55 8.40 8.17 2h1iA1 ASP 29 HA -0.01 0.09 0.27 -0.75 4.63 4.22 2h1iA1 ASP 29 HB2 0.08 0.03 0.18 -0.04 2.71 2.95 2h1iA1 ASP 29 HB3 0.02 0.02 -0.00 -0.04 2.70 2.70 2h1iA1 LEU 30 H 0.05 0.13 -0.32 -0.55 8.37 7.68 2h1iA1 LEU 30 HA -0.02 0.14 0.46 -0.75 4.35 4.18 2h1iA1 LEU 30 HB2 0.06 0.06 -0.09 -0.04 1.64 1.62 2h1iA1 LEU 30 HB3 0.02 0.02 0.02 -0.04 1.64 1.66 2h1iA1 LEU 30 HG 0.12 -0.07 -0.14 -0.04 1.64 1.51 2h1iA1 LEU 30 HD13 0.12 -0.01 -0.20 -0.04 0.93 0.80 2h1iA1 LEU 30 HD23 0.00 0.00 -0.21 -0.04 0.89 0.64 2h1iA1 LEU 31 H 0.00 0.34 -0.43 -0.55 8.37 7.73 2h1iA1 LEU 31 HA -0.02 0.02 0.29 -0.75 4.35 3.88 2h1iA1 LEU 31 HB2 -0.02 0.14 0.07 -0.04 1.64 1.79 2h1iA1 LEU 31 HB3 -0.03 -0.01 -0.02 -0.04 1.64 1.54 2h1iA1 LEU 31 HG 0.00 -0.03 0.08 -0.04 1.64 1.65 2h1iA1 LEU 31 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2h1iA1 LEU 31 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 2h1iA1 PRO 32 HA -0.04 0.06 0.49 -0.51 4.44 4.45 2h1iA1 PRO 32 HB2 -0.05 0.01 -0.05 -0.04 2.28 2.14 2h1iA1 PRO 32 HB3 -0.04 0.01 0.03 -0.04 2.02 1.98 2h1iA1 PRO 32 HG2 -0.04 0.07 0.04 -0.04 2.03 2.07 2h1iA1 PRO 32 HG3 -0.03 0.02 0.02 -0.04 2.03 1.99 2h1iA1 PRO 32 HD2 -0.03 0.23 -0.21 -0.04 3.68 3.63 2h1iA1 PRO 32 HD3 -0.02 0.14 -0.00 -0.04 3.65 3.72 2h1iA1 LEU 33 H -0.04 0.31 -0.26 -0.55 8.37 7.83 2h1iA1 LEU 33 HA -0.05 -0.00 0.30 -0.75 4.35 3.84 2h1iA1 LEU 33 HB2 -0.03 0.17 0.10 -0.04 1.64 1.84 2h1iA1 LEU 33 HB3 -0.02 -0.01 -0.09 -0.04 1.64 1.48 2h1iA1 LEU 33 HG -0.08 -0.01 0.02 -0.04 1.64 1.53 2h1iA1 LEU 33 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.67 2h1iA1 LEU 33 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.63 2h1iA1 ALA 34 H -0.05 0.33 -0.15 -0.55 8.40 7.98 2h1iA1 ALA 34 HA -0.10 0.02 0.30 -0.75 4.34 3.81 2h1iA1 ALA 34 HB3 -0.08 0.06 0.00 -0.04 1.41 1.35 2h1iA1 GLU 35 H -0.06 0.37 -0.26 -0.55 8.60 8.11 2h1iA1 GLU 35 HA -0.06 0.02 0.24 -0.75 4.29 3.74 2h1iA1 GLU 35 HB2 -0.04 0.14 0.13 -0.04 2.09 2.28 2h1iA1 GLU 35 HB3 -0.04 -0.06 -0.04 -0.04 1.99 1.81 2h1iA1 GLU 35 HG2 -0.05 0.10 0.02 -0.04 2.34 2.37 2h1iA1 GLU 35 HG3 -0.04 -0.06 -0.00 -0.04 2.34 2.20 2h1iA1 ILE 36 H -0.05 0.42 -0.24 -0.55 8.25 7.82 2h1iA1 ILE 36 HA -0.04 0.02 0.46 -0.75 4.18 3.87 2h1iA1 ILE 36 HB -0.05 0.08 0.05 -0.04 1.89 1.93 2h1iA1 ILE 36 HG12 -0.03 -0.06 -0.03 -0.04 1.49 1.33 2h1iA1 ILE 36 HG13 -0.04 -0.00 -0.04 -0.04 1.21 1.09 2h1iA1 ILE 36 HG23 -0.03 -0.03 -0.12 -0.04 0.93 0.71 2h1iA1 ILE 36 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.64 2h1iA1 VAL 37 H -0.10 0.40 -0.29 -0.55 8.24 7.70 2h1iA1 VAL 37 HA -0.11 0.04 0.56 -0.75 4.13 3.86 2h1iA1 VAL 37 HB -0.22 0.03 0.04 -0.04 2.12 1.93 2h1iA1 VAL 37 HG13 -0.58 -0.01 -0.16 -0.04 0.97 0.17 2h1iA1 VAL 37 HG23 -0.07 -0.00 -0.13 -0.04 0.95 0.71 2h1iA1 ASP 38 H -0.15 0.80 -0.05 -0.55 8.40 8.45 2h1iA1 ASP 38 HA -0.04 0.03 0.52 -0.75 4.63 4.38 2h1iA1 ASP 38 HB2 -0.36 0.16 -0.29 -0.04 2.71 2.18 2h1iA1 ASP 38 HB3 -0.19 -0.00 0.06 -0.04 2.70 2.53 2h1iA1 SER 39 H -0.04 0.21 0.07 -0.55 8.46 8.15 2h1iA1 SER 39 HA -0.06 0.07 0.28 -0.75 4.49 4.03 2h1iA1 SER 39 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.91 2h1iA1 SER 39 HB3 -0.03 0.18 0.16 -0.04 3.93 4.20 2h1iA1 GLU 40 H -0.02 0.04 -0.27 -0.55 8.60 7.81 2h1iA1 GLU 40 HA -0.03 0.02 0.51 -0.75 4.29 4.04 2h1iA1 GLU 40 HB2 -0.00 0.08 -0.02 -0.04 2.09 2.11 2h1iA1 GLU 40 HB3 -0.01 -0.09 0.07 -0.04 1.99 1.92 2h1iA1 GLU 40 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 2h1iA1 GLU 40 HG3 -0.00 0.04 0.01 -0.04 2.34 2.35 2h1iA1 ALA 41 H -0.05 0.51 -0.38 -0.55 8.40 7.93 2h1iA1 ALA 41 HA -0.05 0.06 0.37 -0.75 4.34 3.96 2h1iA1 ALA 41 HB3 -0.06 0.08 0.07 -0.04 1.41 1.46 2h1iA1 SER 42 H -0.10 0.21 0.18 -0.55 8.46 8.20 2h1iA1 SER 42 HA -0.27 0.26 0.69 -0.75 4.49 4.42 2h1iA1 SER 42 HB2 -0.18 0.04 0.15 -0.04 3.95 3.92 2h1iA1 SER 42 HB3 -0.31 -0.01 0.02 -0.04 3.93 3.58 2h1iA1 VAL 43 H -0.49 0.43 0.26 -0.55 8.24 7.89 2h1iA1 VAL 43 HA -0.16 0.28 1.07 -0.75 4.13 4.57 2h1iA1 VAL 43 HB -0.19 -0.06 0.16 -0.04 2.12 1.99 2h1iA1 VAL 43 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.66 2h1iA1 VAL 43 HG23 -0.12 0.06 -0.16 -0.04 0.95 0.69 2h1iA1 LEU 44 H -0.05 0.61 0.12 -0.55 8.37 8.50 2h1iA1 LEU 44 HA 0.18 0.25 1.01 -0.75 4.35 5.04 2h1iA1 LEU 44 HB2 0.17 -0.00 -0.09 -0.04 1.64 1.68 2h1iA1 LEU 44 HB3 0.07 -0.01 0.04 -0.04 1.64 1.69 2h1iA1 LEU 44 HG 0.27 -0.04 -0.25 -0.04 1.64 1.58 2h1iA1 LEU 44 HD13 0.29 0.02 -0.07 -0.04 0.93 1.13 2h1iA1 LEU 44 HD23 0.25 0.00 -0.13 -0.04 0.89 0.98 2h1iA1 SER 45 H 0.17 0.67 0.32 -0.55 8.46 9.08 2h1iA1 SER 45 HA 0.12 0.12 1.14 -0.75 4.49 5.11 2h1iA1 SER 45 HB2 0.05 -0.04 -0.05 -0.04 3.95 3.87 2h1iA1 SER 45 HB3 0.09 -0.03 0.19 -0.04 3.93 4.14 2h1iA1 VAL 46 H 0.19 0.49 0.35 -0.55 8.24 8.72 2h1iA1 VAL 46 HA 0.18 0.27 1.09 -0.75 4.13 4.92 2h1iA1 VAL 46 HB 0.20 -0.06 0.03 -0.04 2.12 2.26 2h1iA1 VAL 46 HG13 -0.05 0.05 -0.15 -0.04 0.97 0.78 2h1iA1 VAL 46 HG23 0.16 -0.00 -0.24 -0.04 0.95 0.82 2h1iA1 ARG 47 H 0.07 0.88 0.33 -0.55 8.46 9.19 2h1iA1 ARG 47 HA 0.21 -0.07 0.84 -0.75 4.34 4.56 2h1iA1 ARG 47 HB2 -0.01 -0.22 0.07 -0.04 1.90 1.69 2h1iA1 ARG 47 HB3 -0.01 0.18 0.13 -0.04 1.80 2.06 2h1iA1 ARG 47 HG2 -0.07 0.34 -0.27 -0.04 1.67 1.63 2h1iA1 ARG 47 HG3 -0.12 -0.14 0.05 -0.04 1.67 1.43 2h1iA1 ARG 47 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.06 2h1iA1 ARG 47 HD3 -0.06 0.10 -0.04 -0.04 3.22 3.17 2h1iA1 GLY 48 H -0.13 0.00 -0.03 -0.55 8.43 7.72 2h1iA1 GLY 48 HA2 -0.37 0.05 0.29 -0.51 4.01 3.48 2h1iA1 GLY 48 HA3 -0.82 -0.04 -0.01 -0.51 4.01 2.62 2h1iA1 ASN 49 H -0.07 0.10 0.17 -0.55 8.53 8.20 2h1iA1 ASN 49 HA -0.05 0.22 0.54 -0.75 4.76 4.72 2h1iA1 ASN 49 HB2 0.03 -0.03 0.09 -0.04 2.88 2.93 2h1iA1 ASN 49 HB3 0.03 -0.05 0.10 -0.04 2.79 2.83 2h1iA1 ASN 49 HD21 -0.05 0.07 -0.09 -0.04 7.03 6.91 2h1iA1 ASN 49 HD22 0.00 -0.07 -0.02 -0.04 7.74 7.61 2h1iA1 VAL 50 H -0.09 0.42 -0.12 -0.55 8.24 7.90 2h1iA1 VAL 50 HA -0.02 0.19 0.88 -0.75 4.13 4.43 2h1iA1 VAL 50 HB -0.05 0.06 -0.35 -0.04 2.12 1.74 2h1iA1 VAL 50 HG13 -0.02 -0.04 -0.40 -0.04 0.97 0.46 2h1iA1 VAL 50 HG23 0.06 -0.03 -0.28 -0.04 0.95 0.66 2h1iA1 LEU 51 H -0.03 0.22 0.09 -0.55 8.37 8.10 2h1iA1 LEU 51 HA -0.05 0.18 0.91 -0.75 4.35 4.63 2h1iA1 LEU 51 HB2 -0.03 0.02 0.08 -0.04 1.64 1.67 2h1iA1 LEU 51 HB3 -0.03 -0.17 -0.10 -0.04 1.64 1.30 2h1iA1 LEU 51 HG -0.04 0.07 -0.27 -0.04 1.64 1.35 2h1iA1 LEU 51 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.78 2h1iA1 LEU 51 HD23 -0.06 0.01 -0.22 -0.04 0.89 0.58 2h1iA1 GLU 52 H -0.05 0.29 -0.02 -0.55 8.60 8.28 2h1iA1 GLU 52 HA -0.02 0.17 0.91 -0.75 4.29 4.59 2h1iA1 GLU 52 HB2 -0.04 -0.02 -0.06 -0.04 2.09 1.93 2h1iA1 GLU 52 HB3 -0.04 0.01 0.08 -0.04 1.99 1.99 2h1iA1 GLU 52 HG2 -0.02 0.05 -0.25 -0.04 2.34 2.07 2h1iA1 GLU 52 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.31 2h1iA1 ASN 53 H -0.02 0.19 -0.00 -0.55 8.53 8.15 2h1iA1 ASN 53 HA -0.02 0.03 0.29 -0.75 4.76 4.31 2h1iA1 ASN 53 HB2 -0.01 -0.03 -0.02 -0.04 2.88 2.79 2h1iA1 ASN 53 HB3 -0.02 0.12 0.05 -0.04 2.79 2.90 2h1iA1 ASN 53 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.01 2h1iA1 ASN 53 HD22 -0.01 0.03 0.13 -0.04 7.74 7.85 2h1iA1 GLY 54 H -0.03 0.03 -0.32 -0.55 8.43 7.57 2h1iA1 GLY 54 HA2 -0.03 0.03 0.13 -0.51 4.01 3.62 2h1iA1 GLY 54 HA3 -0.03 0.14 0.24 -0.51 4.01 3.86 2h1iA1 PRO 56 HA -0.09 0.13 0.33 -0.51 4.44 4.30 2h1iA1 PRO 56 HB2 -0.28 -0.04 0.09 -0.04 2.28 2.01 2h1iA1 PRO 56 HB3 -0.15 0.04 0.03 -0.04 2.02 1.90 2h1iA1 PRO 56 HG2 -0.18 0.04 0.17 -0.04 2.03 2.01 2h1iA1 PRO 56 HG3 -0.11 -0.00 0.00 -0.04 2.03 1.88 2h1iA1 PRO 56 HD2 -0.11 0.05 0.15 -0.04 3.68 3.73 2h1iA1 PRO 56 HD3 -0.08 0.16 2.90 -0.04 3.65 6.59 2h1iA1 ARG 57 H -0.12 0.92 0.25 -0.55 8.46 8.96 2h1iA1 ARG 57 HA -0.14 0.10 0.67 -0.75 4.34 4.21 2h1iA1 ARG 57 HB2 -0.11 -0.01 -0.20 -0.04 1.90 1.54 2h1iA1 ARG 57 HB3 -0.21 -0.00 -0.13 -0.04 1.80 1.42 2h1iA1 ARG 57 HG2 -0.15 -0.07 0.08 -0.04 1.67 1.49 2h1iA1 ARG 57 HG3 -0.08 0.05 -0.15 -0.04 1.67 1.45 2h1iA1 ARG 57 HD2 -0.09 0.01 -0.04 -0.04 3.22 3.05 2h1iA1 ARG 57 HD3 -0.10 -0.04 -0.13 -0.04 3.22 2.90 2h1iA1 PHE 58 H -0.09 0.14 0.06 -0.55 8.34 7.89 2h1iA1 PHE 58 HA -0.04 0.04 0.67 -0.75 4.62 4.53 2h1iA1 PHE 58 HB2 -0.10 0.02 0.01 -0.04 3.15 3.03 2h1iA1 PHE 58 HB3 0.04 0.07 0.01 -0.04 3.06 3.14 2h1iA1 PHE 58 HD2 -0.16 -0.00 -0.10 -0.04 7.28 6.97 2h1iA1 PHE 58 HE2 -0.41 0.19 -0.17 -0.04 7.38 6.95 2h1iA1 PHE 58 HZ -0.32 0.09 0.09 -0.04 7.32 7.13 2h1iA1 PHE 59 H -0.38 0.18 -0.04 -0.55 8.34 7.54 2h1iA1 PHE 59 HA 0.02 0.11 0.27 -0.75 4.62 4.27 2h1iA1 PHE 59 HB2 -0.01 -0.06 -0.10 -0.04 3.15 2.94 2h1iA1 PHE 59 HB3 0.01 0.20 -0.13 -0.04 3.06 3.10 2h1iA1 PHE 59 HD2 -0.10 0.12 -0.33 -0.04 7.28 6.93 2h1iA1 PHE 59 HE2 -0.79 -0.01 -0.15 -0.04 7.38 6.39 2h1iA1 PHE 59 HZ -1.14 0.03 -0.10 -0.04 7.32 6.07 2h1iA1 ARG 60 H 0.19 0.12 0.05 -0.55 8.46 8.26 2h1iA1 ARG 60 HA -0.00 0.09 0.37 -0.75 4.34 4.05 2h1iA1 ARG 60 HB2 0.09 -0.05 0.12 -0.04 1.90 2.03 2h1iA1 ARG 60 HB3 0.08 0.01 -0.13 -0.04 1.80 1.72 2h1iA1 ARG 60 HG2 0.02 0.06 0.01 -0.04 1.67 1.71 2h1iA1 ARG 60 HG3 0.02 -0.01 -0.04 -0.04 1.67 1.60 2h1iA1 ARG 60 HD2 0.01 0.05 -0.00 -0.04 3.22 3.24 2h1iA1 ARG 60 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 2h1iA1 ARG 61 H 0.02 0.29 0.20 -0.55 8.46 8.42 2h1iA1 ARG 61 HA 0.22 -0.02 0.84 -0.75 4.34 4.62 2h1iA1 ARG 61 HB2 0.26 0.15 -0.06 -0.04 1.90 2.22 2h1iA1 ARG 61 HB3 0.13 0.02 -0.16 -0.04 1.80 1.75 2h1iA1 ARG 61 HG2 -0.02 -0.03 -0.01 -0.04 1.67 1.57 2h1iA1 ARG 61 HG3 0.05 0.03 -0.38 -0.04 1.67 1.33 2h1iA1 ARG 61 HD2 0.09 -0.01 -0.46 -0.04 3.22 2.80 2h1iA1 ARG 61 HD3 0.05 -0.01 -0.14 -0.04 3.22 3.08 2h1iA1 LEU 62 H 0.12 0.62 0.26 -0.55 8.37 8.83 2h1iA1 LEU 62 HA 0.04 0.10 0.70 -0.75 4.35 4.44 2h1iA1 LEU 62 HB2 0.05 -0.05 0.06 -0.04 1.64 1.66 2h1iA1 LEU 62 HB3 0.05 0.07 0.08 -0.04 1.64 1.80 2h1iA1 LEU 62 HG 0.03 0.01 -0.02 -0.04 1.64 1.62 2h1iA1 LEU 62 HD13 0.02 -0.00 0.06 -0.04 0.93 0.97 2h1iA1 LEU 62 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 2h1iA1 ALA 63 H 0.09 0.32 0.06 -0.55 8.40 8.33 2h1iA1 ALA 63 HA 0.03 0.08 0.46 -0.75 4.34 4.15 2h1iA1 ALA 63 HB3 0.02 0.05 -0.08 -0.04 1.41 1.36 2h1iA1 GLU 64 H 0.02 0.16 0.11 -0.55 8.60 8.34 2h1iA1 GLU 64 HA 0.07 -0.02 0.35 -0.75 4.29 3.94 2h1iA1 GLU 64 HB2 0.00 0.01 0.16 -0.04 2.09 2.22 2h1iA1 GLU 64 HB3 0.00 0.10 -0.01 -0.04 1.99 2.05 2h1iA1 GLU 64 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.33 2h1iA1 GLU 64 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.37 2h1iA1 GLY 65 H 0.17 0.09 0.15 -0.55 8.43 8.29 2h1iA1 GLY 65 HA2 -0.17 0.04 0.34 -0.51 4.01 3.70 2h1iA1 GLY 65 HA3 -0.08 0.12 0.38 -0.51 4.01 3.92 2h1iA1 ILE 66 H 0.04 0.56 -0.52 -0.55 8.25 7.77 2h1iA1 ILE 66 HA -0.14 0.25 1.04 -0.75 4.18 4.58 2h1iA1 ILE 66 HB 0.04 -0.14 0.13 -0.04 1.89 1.87 2h1iA1 ILE 66 HG12 -0.04 0.05 -0.09 -0.04 1.49 1.37 2h1iA1 ILE 66 HG13 -0.03 0.10 -0.35 -0.04 1.21 0.89 2h1iA1 ILE 66 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.81 2h1iA1 ILE 66 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 2h1iA1 PHE 67 H -0.19 0.27 0.01 -0.55 8.34 7.87 2h1iA1 PHE 67 HA 0.16 0.02 0.54 -0.75 4.62 4.59 2h1iA1 PHE 67 HB2 0.04 0.04 -0.02 -0.04 3.15 3.17 2h1iA1 PHE 67 HB3 0.13 0.05 -0.07 -0.04 3.06 3.13 2h1iA1 PHE 67 HD2 0.07 0.07 -0.17 -0.04 7.28 7.21 2h1iA1 PHE 67 HE2 0.08 -0.02 -0.06 -0.04 7.38 7.34 2h1iA1 PHE 67 HZ 0.12 -0.01 -0.09 -0.04 7.32 7.30 2h1iA1 ASP 68 H 0.27 0.52 0.27 -0.55 8.40 8.91 2h1iA1 ASP 68 HA 0.11 0.10 0.72 -0.75 4.63 4.81 2h1iA1 ASP 68 HB2 0.11 0.04 -0.01 -0.04 2.71 2.81 2h1iA1 ASP 68 HB3 0.15 0.05 0.23 -0.04 2.70 3.08 2h1iA1 GLU 69 H 0.08 0.29 0.12 -0.55 8.60 8.54 2h1iA1 GLU 69 HA 0.05 0.11 0.29 -0.75 4.29 3.99 2h1iA1 GLU 69 HB2 0.05 -0.01 0.11 -0.04 2.09 2.20 2h1iA1 GLU 69 HB3 0.05 0.06 0.06 -0.04 1.99 2.13 2h1iA1 GLU 69 HG2 0.11 -0.02 -0.07 -0.04 2.34 2.32 2h1iA1 GLU 69 HG3 0.06 0.07 0.07 -0.04 2.34 2.50 2h1iA1 GLU 70 H 0.05 0.07 -0.13 -0.55 8.60 8.04 2h1iA1 GLU 70 HA 0.05 0.17 0.60 -0.75 4.29 4.36 2h1iA1 GLU 70 HB2 0.02 -0.05 0.06 -0.04 2.09 2.08 2h1iA1 GLU 70 HB3 0.02 0.06 0.00 -0.04 1.99 2.03 2h1iA1 GLU 70 HG2 0.03 0.07 0.02 -0.04 2.34 2.42 2h1iA1 GLU 70 HG3 0.03 -0.05 0.01 -0.04 2.34 2.29 2h1iA1 ASP 71 H 0.06 0.08 -0.24 -0.55 8.40 7.75 2h1iA1 ASP 71 HA 0.10 0.12 0.53 -0.75 4.63 4.63 2h1iA1 ASP 71 HB2 0.05 -0.00 0.09 -0.04 2.71 2.81 2h1iA1 ASP 71 HB3 0.12 0.09 0.14 -0.04 2.70 3.02 2h1iA1 LEU 72 H -0.00 0.58 -0.04 -0.55 8.37 8.36 2h1iA1 LEU 72 HA -0.31 0.00 0.38 -0.75 4.35 3.67 2h1iA1 LEU 72 HB2 -0.50 0.00 0.02 -0.04 1.64 1.12 2h1iA1 LEU 72 HB3 -0.14 0.07 0.10 -0.04 1.64 1.63 2h1iA1 LEU 72 HG -0.31 0.01 -0.36 -0.04 1.64 0.94 2h1iA1 LEU 72 HD13 -1.18 -0.01 -0.08 -0.04 0.93 -0.39 2h1iA1 LEU 72 HD23 -0.09 0.00 -0.11 -0.04 0.89 0.65 2h1iA1 ILE 73 H -0.03 0.44 -0.19 -0.55 8.25 7.91 2h1iA1 ILE 73 HA -0.30 0.08 0.43 -0.75 4.18 3.64 2h1iA1 ILE 73 HB 0.00 0.07 0.11 -0.04 1.89 2.03 2h1iA1 ILE 73 HG12 0.04 -0.03 -0.07 -0.04 1.49 1.39 2h1iA1 ILE 73 HG13 -0.29 -0.01 0.06 -0.04 1.21 0.93 2h1iA1 ILE 73 HG23 0.08 0.03 -0.02 -0.04 0.93 0.97 2h1iA1 ILE 73 HD13 0.16 0.02 -0.02 -0.04 0.88 0.99 2h1iA1 PHE 74 H 0.17 0.37 -0.23 -0.55 8.34 8.10 2h1iA1 PHE 74 HA 0.02 0.04 0.47 -0.75 4.62 4.39 2h1iA1 PHE 74 HB2 0.02 0.01 0.14 -0.04 3.15 3.27 2h1iA1 PHE 74 HB3 0.01 0.04 0.21 -0.04 3.06 3.28 2h1iA1 PHE 74 HD2 0.02 0.02 -0.09 -0.04 7.28 7.19 2h1iA1 PHE 74 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 2h1iA1 PHE 74 HZ 0.01 0.02 -0.02 -0.04 7.32 7.30 2h1iA1 ARG 75 H 0.13 0.62 -0.14 -0.55 8.46 8.53 2h1iA1 ARG 75 HA -0.07 0.05 0.61 -0.75 4.34 4.17 2h1iA1 ARG 75 HB2 0.12 0.04 0.11 -0.04 1.90 2.13 2h1iA1 ARG 75 HB3 0.15 0.04 0.11 -0.04 1.80 2.06 2h1iA1 ARG 75 HG2 0.29 0.15 0.10 -0.04 1.67 2.17 2h1iA1 ARG 75 HG3 0.25 -0.05 0.15 -0.04 1.67 1.98 2h1iA1 ARG 75 HD2 0.17 0.01 0.03 -0.04 3.22 3.40 2h1iA1 ARG 75 HD3 0.34 -0.01 -0.08 -0.04 3.22 3.43 2h1iA1 THR 76 H -0.06 0.50 -0.15 -0.55 8.28 8.01 2h1iA1 THR 76 HA -0.01 0.04 0.52 -0.75 4.39 4.19 2h1iA1 THR 76 HB -0.15 0.06 0.10 -0.04 4.32 4.30 2h1iA1 THR 76 HG23 0.13 0.02 -0.23 -0.04 1.22 1.10 2h1iA1 LYS 77 H -0.02 0.66 -0.07 -0.55 8.42 8.44 2h1iA1 LYS 77 HA -0.32 0.04 0.48 -0.75 4.32 3.77 2h1iA1 LYS 77 HB2 0.06 0.14 0.15 -0.04 1.87 2.17 2h1iA1 LYS 77 HB3 -0.17 0.07 0.10 -0.04 1.79 1.75 2h1iA1 LYS 77 HG2 -0.17 -0.06 -0.02 -0.04 1.46 1.17 2h1iA1 LYS 77 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 2h1iA1 LYS 77 HD2 0.06 0.00 -0.01 -0.04 1.69 1.71 2h1iA1 LYS 77 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.57 2h1iA1 LYS 77 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2h1iA1 LYS 77 HE3 0.04 0.01 -0.01 -0.04 2.99 2.98 2h1iA1 GLU 78 H -0.27 0.45 -0.28 -0.55 8.60 7.95 2h1iA1 GLU 78 HA -0.19 -0.01 0.28 -0.75 4.29 3.61 2h1iA1 GLU 78 HB2 -0.58 0.13 0.19 -0.04 2.09 1.78 2h1iA1 GLU 78 HB3 -0.17 0.08 0.17 -0.04 1.99 2.03 2h1iA1 GLU 78 HG2 -0.07 0.01 -0.19 -0.04 2.34 2.05 2h1iA1 GLU 78 HG3 -0.13 -0.04 0.02 -0.04 2.34 2.16 2h1iA1 LEU 79 H -0.05 0.53 -0.29 -0.55 8.37 8.01 2h1iA1 LEU 79 HA 0.08 0.02 0.41 -0.75 4.35 4.11 2h1iA1 LEU 79 HB2 0.03 0.02 0.09 -0.04 1.64 1.74 2h1iA1 LEU 79 HB3 0.01 0.14 0.12 -0.04 1.64 1.87 2h1iA1 LEU 79 HG 0.07 0.01 -0.19 -0.04 1.64 1.48 2h1iA1 LEU 79 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.93 2h1iA1 LEU 79 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.68 2h1iA1 ASN 80 H -0.09 0.48 -0.27 -0.55 8.53 8.10 2h1iA1 ASN 80 HA -0.02 0.05 0.51 -0.75 4.76 4.55 2h1iA1 ASN 80 HB2 -0.24 0.10 0.14 -0.04 2.88 2.84 2h1iA1 ASN 80 HB3 -0.45 0.08 0.18 -0.04 2.79 2.56 2h1iA1 ASN 80 HD21 -0.23 -0.04 -0.06 -0.04 7.03 6.66 2h1iA1 ASN 80 HD22 -0.70 0.01 -0.05 -0.04 7.74 6.95 2h1iA1 GLU 81 H -0.11 0.77 0.00 -0.55 8.60 8.71 2h1iA1 GLU 81 HA -0.07 0.01 0.50 -0.75 4.29 3.98 2h1iA1 GLU 81 HB2 -0.06 0.11 0.07 -0.04 2.09 2.18 2h1iA1 GLU 81 HB3 -0.03 -0.07 0.10 -0.04 1.99 1.95 2h1iA1 GLU 81 HG2 -0.09 -0.04 0.02 -0.04 2.34 2.19 2h1iA1 GLU 81 HG3 -0.16 0.09 0.03 -0.04 2.34 2.26 2h1iA1 PHE 82 H 0.14 0.24 -0.78 -0.55 8.34 7.39 2h1iA1 PHE 82 HA 0.04 0.05 0.71 -0.75 4.62 4.66 2h1iA1 PHE 82 HB2 0.00 0.01 0.03 -0.04 3.15 3.16 2h1iA1 PHE 82 HB3 0.01 0.12 0.16 -0.04 3.06 3.31 2h1iA1 PHE 82 HD2 0.03 0.02 -0.08 -0.04 7.28 7.21 2h1iA1 PHE 82 HE2 -0.08 -0.01 -0.13 -0.04 7.38 7.12 2h1iA1 PHE 82 HZ -0.49 -0.01 -0.17 -0.04 7.32 6.61 2h1iA1 LEU 83 H 0.13 0.59 0.08 -0.55 8.37 8.62 2h1iA1 LEU 83 HA -0.13 -0.01 0.49 -0.75 4.35 3.94 2h1iA1 LEU 83 HB2 0.02 0.13 0.13 -0.04 1.64 1.88 2h1iA1 LEU 83 HB3 0.07 0.03 0.05 -0.04 1.64 1.75 2h1iA1 LEU 83 HG 0.17 0.28 0.14 -0.04 1.64 2.20 2h1iA1 LEU 83 HD13 0.08 0.00 -0.02 -0.04 0.93 0.95 2h1iA1 LEU 83 HD23 0.19 -0.03 -0.04 -0.04 0.89 0.98 2h1iA1 ASP 84 H -0.07 0.35 -0.47 -0.55 8.40 7.66 2h1iA1 ASP 84 HA -0.11 0.05 0.46 -0.75 4.63 4.28 2h1iA1 ASP 84 HB2 -0.06 0.26 0.11 -0.04 2.71 2.97 2h1iA1 ASP 84 HB3 -0.08 -0.06 -0.02 -0.04 2.70 2.50 2h1iA1 GLU 85 H -0.12 0.37 -0.11 -0.55 8.60 8.19 2h1iA1 GLU 85 HA -0.18 0.01 0.37 -0.75 4.29 3.73 2h1iA1 GLU 85 HB2 0.13 0.09 0.11 -0.04 2.09 2.38 2h1iA1 GLU 85 HB3 0.09 -0.07 0.10 -0.04 1.99 2.06 2h1iA1 GLU 85 HG2 -0.00 0.19 0.17 -0.04 2.34 2.66 2h1iA1 GLU 85 HG3 0.11 0.00 0.08 -0.04 2.34 2.49 2h1iA1 ALA 86 H -0.42 0.54 -0.29 -0.55 8.40 7.68 2h1iA1 ALA 86 HA -0.53 -0.01 0.45 -0.75 4.34 3.49 2h1iA1 ALA 86 HB3 -0.35 0.02 -0.01 -0.04 1.41 1.02 2h1iA1 ALA 87 H -0.40 0.45 -0.32 -0.55 8.40 7.58 2h1iA1 ALA 87 HA -1.92 -0.00 0.41 -0.75 4.34 2.07 2h1iA1 ALA 87 HB3 -0.41 0.07 0.10 -0.04 1.41 1.12 2h1iA1 LYS 88 H -0.36 0.36 -0.14 -0.55 8.42 7.73 2h1iA1 LYS 88 HA -0.25 0.07 0.57 -0.75 4.32 3.96 2h1iA1 LYS 88 HB2 -0.26 0.07 0.19 -0.04 1.87 1.82 2h1iA1 LYS 88 HB3 -0.23 -0.02 -0.00 -0.04 1.79 1.50 2h1iA1 LYS 88 HG2 -0.15 -0.03 0.04 -0.04 1.46 1.29 2h1iA1 LYS 88 HG3 -0.17 0.03 0.04 -0.04 1.46 1.31 2h1iA1 LYS 88 HD2 -0.13 0.00 0.01 -0.04 1.69 1.53 2h1iA1 LYS 88 HD3 -0.10 -0.04 0.00 -0.04 1.68 1.50 2h1iA1 LYS 88 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.83 2h1iA1 LYS 88 HE3 -0.11 0.05 -0.02 -0.04 2.99 2.87 2h1iA1 GLU 89 H -0.54 0.62 0.02 -0.55 8.60 8.15 2h1iA1 GLU 89 HA -0.43 -0.02 0.29 -0.75 4.29 3.38 2h1iA1 GLU 89 HB2 -1.06 -0.02 0.14 -0.04 2.09 1.11 2h1iA1 GLU 89 HB3 -1.27 0.07 0.15 -0.04 1.99 0.89 2h1iA1 GLU 89 HG2 -1.33 -0.05 -0.03 -0.04 2.34 0.88 2h1iA1 GLU 89 HG3 -1.22 0.05 -0.30 -0.04 2.34 0.82 2h1iA1 TYR 90 H -0.42 0.45 -0.39 -0.55 8.29 7.38 2h1iA1 TYR 90 HA -0.25 0.11 0.80 -0.75 4.56 4.47 2h1iA1 TYR 90 HB2 -0.36 0.19 0.02 -0.04 3.06 2.87 2h1iA1 TYR 90 HB3 -0.77 -0.07 0.09 -0.04 2.98 2.19 2h1iA1 TYR 90 HD2 -0.36 0.11 0.01 -0.04 7.15 6.86 2h1iA1 TYR 90 HE2 0.14 -0.03 -0.06 -0.04 6.85 6.86 2h1iA1 LYS 91 H -0.24 0.45 -0.48 -0.55 8.42 7.60 2h1iA1 LYS 91 HA -0.15 0.12 0.41 -0.75 4.32 3.95 2h1iA1 LYS 91 HB2 -0.00 -0.01 -0.24 -0.04 1.87 1.58 2h1iA1 LYS 91 HB3 -0.01 -0.08 0.18 -0.04 1.79 1.83 2h1iA1 LYS 91 HG2 -0.07 -0.09 0.05 -0.04 1.46 1.31 2h1iA1 LYS 91 HG3 -0.12 0.29 0.06 -0.04 1.46 1.64 2h1iA1 LYS 91 HD2 -0.07 0.06 -0.05 -0.04 1.69 1.58 2h1iA1 LYS 91 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 2h1iA1 LYS 91 HE2 -0.06 -0.00 0.01 -0.04 2.99 2.89 2h1iA1 LYS 91 HE3 -0.04 -0.04 0.00 -0.04 2.99 2.87 2h1iA1 PHE 92 H -0.47 0.25 -0.08 -0.55 8.34 7.49 2h1iA1 PHE 92 HA 0.03 0.19 0.85 -0.75 4.62 4.94 2h1iA1 PHE 92 HB2 0.06 -0.03 0.14 -0.04 3.15 3.28 2h1iA1 PHE 92 HB3 0.12 0.06 -0.02 -0.04 3.06 3.18 2h1iA1 PHE 92 HD2 0.02 0.08 -0.35 -0.04 7.28 6.99 2h1iA1 PHE 92 HE2 -0.04 0.01 -0.22 -0.04 7.38 7.09 2h1iA1 PHE 92 HZ -0.02 -0.05 -0.24 -0.04 7.32 6.97 2h1iA1 ASP 93 H 0.28 0.22 0.11 -0.55 8.40 8.45 2h1iA1 ASP 93 HA 0.04 0.03 0.44 -0.75 4.63 4.38 2h1iA1 ASP 93 HB2 0.08 0.04 0.08 -0.04 2.71 2.87 2h1iA1 ASP 93 HB3 0.12 0.10 0.16 -0.04 2.70 3.05 2h1iA1 ARG 94 H -0.03 0.18 0.21 -0.55 8.46 8.27 2h1iA1 ARG 94 HA 0.05 0.10 0.27 -0.75 4.34 4.01 2h1iA1 ARG 94 HB2 -0.08 -0.00 0.16 -0.04 1.90 1.93 2h1iA1 ARG 94 HB3 -0.01 -0.00 -0.00 -0.04 1.80 1.74 2h1iA1 ARG 94 HG2 -0.11 0.04 0.07 -0.04 1.67 1.63 2h1iA1 ARG 94 HG3 -0.05 -0.05 -0.01 -0.04 1.67 1.52 2h1iA1 ARG 94 HD2 0.03 0.07 -0.01 -0.04 3.22 3.26 2h1iA1 ARG 94 HD3 0.04 0.02 0.09 -0.04 3.22 3.33 2h1iA1 ASN 95 H 0.05 -0.02 -0.44 -0.55 8.53 7.58 2h1iA1 ASN 95 HA 0.06 0.30 0.47 -0.75 4.76 4.84 2h1iA1 ASN 95 HB2 0.03 -0.07 0.03 -0.04 2.88 2.83 2h1iA1 ASN 95 HB3 0.04 0.04 0.15 -0.04 2.79 2.98 2h1iA1 ASN 95 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 2h1iA1 ASN 95 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 2h1iA1 ASN 96 H 0.10 0.46 -0.54 -0.55 8.53 8.00 2h1iA1 ASN 96 HA 0.04 0.15 0.81 -0.75 4.76 5.01 2h1iA1 ASN 96 HB2 0.05 -0.03 -0.15 -0.04 2.88 2.71 2h1iA1 ASN 96 HB3 0.07 0.01 0.15 -0.04 2.79 2.98 2h1iA1 ASN 96 HD21 -0.00 0.03 -0.24 -0.04 7.03 6.78 2h1iA1 ASN 96 HD22 0.03 0.02 -0.07 -0.04 7.74 7.67 2h1iA1 ILE 97 H 0.04 0.18 0.09 -0.55 8.25 8.02 2h1iA1 ILE 97 HA -0.04 0.23 1.09 -0.75 4.18 4.71 2h1iA1 ILE 97 HB 0.07 0.11 0.20 -0.04 1.89 2.23 2h1iA1 ILE 97 HG12 0.07 -0.01 -0.08 -0.04 1.49 1.43 2h1iA1 ILE 97 HG13 0.16 -0.05 -0.31 -0.04 1.21 0.97 2h1iA1 ILE 97 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.84 2h1iA1 ILE 97 HD13 0.28 0.01 -0.01 -0.04 0.88 1.11 2h1iA1 VAL 98 H -0.06 0.68 0.29 -0.55 8.24 8.60 2h1iA1 VAL 98 HA 0.00 0.31 1.07 -0.75 4.13 4.76 2h1iA1 VAL 98 HB -0.12 0.01 -0.06 -0.04 2.12 1.91 2h1iA1 VAL 98 HG13 0.07 -0.02 -0.40 -0.04 0.97 0.58 2h1iA1 VAL 98 HG23 -0.54 -0.02 -0.23 -0.04 0.95 0.12 2h1iA1 ALA 99 H 0.07 0.48 0.33 -0.55 8.40 8.73 2h1iA1 ALA 99 HA 0.02 0.28 0.90 -0.75 4.34 4.78 2h1iA1 ALA 99 HB3 0.03 -0.01 0.04 -0.04 1.41 1.44 2h1iA1 ILE 100 H 0.03 0.71 0.31 -0.55 8.25 8.75 2h1iA1 ILE 100 HA 0.08 0.24 1.06 -0.75 4.18 4.81 2h1iA1 ILE 100 HB 0.04 -0.05 0.11 -0.04 1.89 1.95 2h1iA1 ILE 100 HG12 0.06 0.02 -0.11 -0.04 1.49 1.43 2h1iA1 ILE 100 HG13 0.02 0.02 -0.35 -0.04 1.21 0.86 2h1iA1 ILE 100 HG23 0.15 -0.03 -0.15 -0.04 0.93 0.87 2h1iA1 ILE 100 HD13 -0.04 -0.00 -0.17 -0.04 0.88 0.62 2h1iA1 GLY 101 H 0.09 0.66 0.24 -0.55 8.43 8.87 2h1iA1 GLY 101 HA2 0.06 0.21 0.98 -0.51 4.01 4.75 2h1iA1 GLY 101 HA3 0.02 0.03 0.02 -0.51 4.01 3.56 2h1iA1 TYR 102 H 0.16 0.53 0.15 -0.55 8.29 8.58 2h1iA1 TYR 102 HA 0.13 0.35 0.94 -0.75 4.56 5.23 2h1iA1 TYR 102 HB2 0.03 0.05 -0.02 -0.04 3.06 3.09 2h1iA1 TYR 102 HB3 0.05 -0.09 0.08 -0.04 2.98 2.97 2h1iA1 TYR 102 HD2 0.06 -0.03 0.05 -0.04 7.15 7.19 2h1iA1 TYR 102 HE2 -0.27 0.07 -0.03 -0.04 6.85 6.58 2h1iA1 SER 103 H -0.25 0.85 0.22 -0.55 8.46 8.73 2h1iA1 SER 103 HA -0.13 0.43 0.40 -0.75 4.49 4.43 2h1iA1 SER 103 HB2 -1.16 0.07 0.04 -0.04 3.95 2.87 2h1iA1 SER 103 HB3 -0.33 -0.31 0.28 -0.04 3.93 3.53 2h1iA1 ASN 104 H -0.10 0.03 0.35 -0.55 8.53 8.26 2h1iA1 ASN 104 HA -0.08 0.08 0.38 -0.75 4.76 4.38 2h1iA1 ASN 104 HB2 -0.13 0.02 0.20 -0.04 2.88 2.93 2h1iA1 ASN 104 HB3 -0.03 -0.03 0.22 -0.04 2.79 2.91 2h1iA1 ASN 104 HD21 -1.36 -0.02 0.01 -0.04 7.03 5.63 2h1iA1 ASN 104 HD22 -0.62 0.04 0.05 -0.04 7.74 7.17 2h1iA1 GLY 105 H 0.00 0.40 -0.01 -0.55 8.43 8.28 2h1iA1 GLY 105 HA2 -0.39 -0.04 0.41 -0.51 4.01 3.48 2h1iA1 GLY 105 HA3 -0.08 0.33 0.14 -0.51 4.01 3.89 2h1iA1 ALA 106 H -0.03 0.20 -0.87 -0.55 8.40 7.15 2h1iA1 ALA 106 HA -0.02 0.07 0.34 -0.75 4.34 3.97 2h1iA1 ALA 106 HB3 0.01 0.06 -0.33 -0.04 1.41 1.11 2h1iA1 ASN 107 H -0.01 0.41 -0.47 -0.55 8.53 7.91 2h1iA1 ASN 107 HA -0.00 0.05 0.26 -0.75 4.76 4.32 2h1iA1 ASN 107 HB2 0.12 0.11 0.09 -0.04 2.88 3.17 2h1iA1 ASN 107 HB3 0.12 0.00 -0.04 -0.04 2.79 2.83 2h1iA1 ASN 107 HD21 0.15 -0.03 -0.16 -0.04 7.03 6.94 2h1iA1 ASN 107 HD22 0.07 -0.05 -0.07 -0.04 7.74 7.65 2h1iA1 ILE 108 H -0.02 0.37 -0.17 -0.55 8.25 7.89 2h1iA1 ILE 108 HA -0.04 0.07 0.39 -0.75 4.18 3.85 2h1iA1 ILE 108 HB 0.12 -0.05 0.02 -0.04 1.89 1.93 2h1iA1 ILE 108 HG12 -0.05 0.02 -0.10 -0.04 1.49 1.32 2h1iA1 ILE 108 HG13 -0.03 -0.02 -0.00 -0.04 1.21 1.11 2h1iA1 ILE 108 HG23 -0.43 0.06 -0.10 -0.04 0.93 0.41 2h1iA1 ILE 108 HD13 0.11 0.02 -0.21 -0.04 0.88 0.76 2h1iA1 ALA 109 H -0.10 0.35 -0.39 -0.55 8.40 7.71 2h1iA1 ALA 109 HA -0.03 0.05 0.40 -0.75 4.34 4.00 2h1iA1 ALA 109 HB3 -0.04 0.05 0.01 -0.04 1.41 1.39 2h1iA1 ALA 110 H -0.05 0.60 -0.15 -0.55 8.40 8.26 2h1iA1 ALA 110 HA 0.01 0.07 0.39 -0.75 4.34 4.05 2h1iA1 ALA 110 HB3 -0.15 0.01 0.03 -0.04 1.41 1.26 2h1iA1 SER 111 H -0.08 0.33 -0.50 -0.55 8.46 7.66 2h1iA1 SER 111 HA -0.08 0.00 0.35 -0.75 4.49 4.00 2h1iA1 SER 111 HB2 -0.14 0.03 0.08 -0.04 3.95 3.87 2h1iA1 SER 111 HB3 -0.06 0.19 0.12 -0.04 3.93 4.13 2h1iA1 LEU 112 H 0.05 0.46 -0.24 -0.55 8.37 8.09 2h1iA1 LEU 112 HA 0.24 -0.05 0.39 -0.75 4.35 4.18 2h1iA1 LEU 112 HB2 0.08 0.19 0.15 -0.04 1.64 2.01 2h1iA1 LEU 112 HB3 0.14 -0.01 -0.08 -0.04 1.64 1.64 2h1iA1 LEU 112 HG 0.05 0.05 0.01 -0.04 1.64 1.71 2h1iA1 LEU 112 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 2h1iA1 LEU 112 HD23 0.13 -0.03 -0.02 -0.04 0.89 0.93 2h1iA1 LEU 113 H 0.13 0.45 -0.19 -0.55 8.37 8.21 2h1iA1 LEU 113 HA 0.14 0.07 0.21 -0.75 4.35 4.03 2h1iA1 LEU 113 HB2 0.26 0.14 0.06 -0.04 1.64 2.06 2h1iA1 LEU 113 HB3 0.20 0.01 -0.10 -0.04 1.64 1.71 2h1iA1 LEU 113 HG 0.11 0.10 -0.04 -0.04 1.64 1.77 2h1iA1 LEU 113 HD13 0.11 -0.03 -0.14 -0.04 0.93 0.83 2h1iA1 LEU 113 HD23 0.12 -0.00 -0.15 -0.04 0.89 0.82 2h1iA1 PHE 114 H 0.38 0.33 -0.49 -0.55 8.34 8.00 2h1iA1 PHE 114 HA -0.07 0.03 0.35 -0.75 4.62 4.17 2h1iA1 PHE 114 HB2 -0.01 0.07 0.13 -0.04 3.15 3.29 2h1iA1 PHE 114 HB3 -0.29 -0.04 -0.07 -0.04 3.06 2.62 2h1iA1 PHE 114 HD2 -0.05 -0.01 -0.10 -0.04 7.28 7.09 2h1iA1 PHE 114 HE2 -0.01 0.04 -0.05 -0.04 7.38 7.32 2h1iA1 PHE 114 HZ -0.01 -0.04 -0.05 -0.04 7.32 7.17 2h1iA1 HIS 115 H 0.21 0.47 -0.08 -0.55 8.41 8.47 2h1iA1 HIS 115 HA -0.21 0.10 0.39 -0.75 4.63 4.15 2h1iA1 HIS 115 HB2 -0.26 0.06 0.07 -0.04 3.26 3.09 2h1iA1 HIS 115 HB3 -1.08 -0.10 -0.06 -0.04 3.20 1.92 2h1iA1 HIS 115 HD2 -0.14 -0.03 -0.03 -0.04 6.97 6.73 2h1iA1 HIS 115 HE1 -0.04 -0.07 -0.11 -0.04 7.75 7.49 2h1iA1 TYR 116 H 0.12 0.82 -0.02 -0.55 8.29 8.67 2h1iA1 TYR 116 HA 0.07 0.13 1.00 -0.75 4.56 5.01 2h1iA1 TYR 116 HB2 0.07 0.01 0.15 -0.04 3.06 3.24 2h1iA1 TYR 116 HB3 0.05 -0.07 0.05 -0.04 2.98 2.96 2h1iA1 TYR 116 HD2 0.05 0.01 -0.05 -0.04 7.15 7.12 2h1iA1 TYR 116 HE2 -0.02 -0.05 -0.18 -0.04 6.85 6.56 2h1iA1 GLU 117 H 0.07 0.22 -0.06 -0.55 8.60 8.27 2h1iA1 GLU 117 HA 0.06 0.17 0.33 -0.75 4.29 4.09 2h1iA1 GLU 117 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 2h1iA1 GLU 117 HB3 0.07 -0.11 0.04 -0.04 1.99 1.95 2h1iA1 GLU 117 HG2 0.04 -0.02 -0.16 -0.04 2.34 2.16 2h1iA1 GLU 117 HG3 0.03 0.17 0.03 -0.04 2.34 2.53 2h1iA1 ASN 118 H 0.11 -0.02 -0.36 -0.55 8.53 7.72 2h1iA1 ASN 118 HA 0.08 0.40 1.01 -0.75 4.76 5.49 2h1iA1 ASN 118 HB2 0.06 -0.08 -0.02 -0.04 2.88 2.80 2h1iA1 ASN 118 HB3 0.05 0.01 0.09 -0.04 2.79 2.90 2h1iA1 ASN 118 HD21 0.04 0.00 -0.08 -0.04 7.03 6.94 2h1iA1 ASN 118 HD22 0.05 -0.05 -0.08 -0.04 7.74 7.61 2h1iA1 ALA 119 H 0.13 0.58 -0.08 -0.55 8.40 8.49 2h1iA1 ALA 119 HA 0.07 0.02 0.47 -0.75 4.34 4.14 2h1iA1 ALA 119 HB3 0.12 -0.03 0.05 -0.04 1.41 1.51 2h1iA1 LEU 120 H 0.10 0.23 -0.21 -0.55 8.37 7.94 2h1iA1 LEU 120 HA 0.08 0.20 1.09 -0.75 4.35 4.96 2h1iA1 LEU 120 HB2 0.10 -0.01 -0.08 -0.04 1.64 1.62 2h1iA1 LEU 120 HB3 0.09 0.15 0.06 -0.04 1.64 1.90 2h1iA1 LEU 120 HG 0.09 -0.11 -0.31 -0.04 1.64 1.27 2h1iA1 LEU 120 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.88 2h1iA1 LEU 120 HD23 0.06 0.02 -0.15 -0.04 0.89 0.78 2h1iA1 LYS 121 H 0.06 0.36 0.32 -0.55 8.42 8.60 2h1iA1 LYS 121 HA 0.11 0.12 0.66 -0.75 4.32 4.44 2h1iA1 LYS 121 HB2 0.06 -0.09 0.16 -0.04 1.87 1.96 2h1iA1 LYS 121 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 2h1iA1 LYS 121 HG2 0.23 0.03 0.06 -0.04 1.46 1.72 2h1iA1 LYS 121 HG3 0.10 0.05 0.15 -0.04 1.46 1.73 2h1iA1 LYS 121 HD2 0.05 -0.06 0.08 -0.04 1.69 1.73 2h1iA1 LYS 121 HD3 0.09 -0.04 -0.04 -0.04 1.68 1.65 2h1iA1 LYS 121 HE2 0.16 0.06 0.07 -0.04 2.99 3.24 2h1iA1 LYS 121 HE3 0.08 -0.01 0.07 -0.04 2.99 3.09 2h1iA1 GLY 122 H 0.09 0.31 0.23 -0.55 8.43 8.51 2h1iA1 GLY 122 HA2 0.29 0.19 0.53 -0.51 4.01 4.51 2h1iA1 GLY 122 HA3 0.48 0.01 0.39 -0.51 4.01 4.39 2h1iA1 ALA 123 H 0.45 0.51 0.32 -0.55 8.40 9.13 2h1iA1 ALA 123 HA 0.15 0.01 0.87 -0.75 4.34 4.62 2h1iA1 ALA 123 HB3 0.09 0.03 -0.15 -0.04 1.41 1.34 2h1iA1 VAL 124 H 0.10 1.06 0.45 -0.55 8.24 9.30 2h1iA1 VAL 124 HA -0.11 0.14 0.99 -0.75 4.13 4.40 2h1iA1 VAL 124 HB 0.06 -0.05 0.27 -0.04 2.12 2.35 2h1iA1 VAL 124 HG13 -0.17 -0.03 -0.12 -0.04 0.97 0.62 2h1iA1 VAL 124 HG23 0.17 0.01 -0.08 -0.04 0.95 1.01 2h1iA1 LEU 125 H -0.16 0.97 0.31 -0.55 8.37 8.94 2h1iA1 LEU 125 HA -0.03 0.10 1.00 -0.75 4.35 4.67 2h1iA1 LEU 125 HB2 -0.15 0.03 0.24 -0.04 1.64 1.72 2h1iA1 LEU 125 HB3 -0.07 -0.09 -0.05 -0.04 1.64 1.39 2h1iA1 LEU 125 HG -0.05 0.08 -0.30 -0.04 1.64 1.33 2h1iA1 LEU 125 HD13 -0.04 0.00 -0.14 -0.04 0.93 0.71 2h1iA1 LEU 125 HD23 -0.01 0.04 -0.19 -0.04 0.89 0.69 2h1iA1 HIS 126 H 0.15 0.69 0.20 -0.55 8.41 8.90 2h1iA1 HIS 126 HA 0.05 0.11 0.90 -0.75 4.63 4.94 2h1iA1 HIS 126 HB2 0.30 0.03 0.36 -0.04 3.26 3.91 2h1iA1 HIS 126 HB3 0.40 -0.03 0.08 -0.04 3.20 3.60 2h1iA1 HIS 126 HD2 0.08 0.08 -0.13 -0.04 6.97 6.96 2h1iA1 HIS 126 HE1 0.08 -0.02 -0.30 -0.04 7.75 7.46 2h1iA1 HIS 127 H -0.15 0.76 0.36 -0.55 8.41 8.83 2h1iA1 HIS 127 HA -0.02 0.08 0.44 -0.75 4.63 4.37 2h1iA1 HIS 127 HB2 -0.12 0.01 -0.00 -0.04 3.26 3.10 2h1iA1 HIS 127 HB3 -0.10 -0.08 0.22 -0.04 3.20 3.20 2h1iA1 HIS 127 HD2 0.22 -0.14 -0.23 -0.04 6.97 6.77 2h1iA1 HIS 127 HE1 0.08 0.11 -0.12 -0.04 7.75 7.77 2h1iA1 PRO 128 HA 0.03 0.12 0.25 -0.51 4.44 4.33 2h1iA1 PRO 128 HB2 -0.03 0.11 -0.11 -0.04 2.28 2.21 2h1iA1 PRO 128 HB3 -0.03 -0.02 -0.24 -0.04 2.02 1.69 2h1iA1 PRO 128 HG2 -0.09 0.06 -0.08 -0.04 2.03 1.88 2h1iA1 PRO 128 HG3 -0.11 0.10 -0.08 -0.04 2.03 1.90 2h1iA1 PRO 128 HD2 -0.16 0.11 0.06 -0.04 3.68 3.65 2h1iA1 PRO 128 HD3 -0.10 0.15 -0.25 -0.04 3.65 3.41 2h1iA1 VAL 130 HA -0.04 0.02 0.16 -0.75 4.13 3.52 2h1iA1 VAL 130 HB 0.01 -0.06 0.01 -0.04 2.12 2.03 2h1iA1 VAL 130 HG13 0.08 -0.02 -0.31 -0.04 0.97 0.67 2h1iA1 VAL 130 HG23 0.05 0.01 -0.07 -0.04 0.95 0.91 2h1iA1 PRO 131 HA 0.16 -0.02 0.40 -0.51 4.44 4.47 2h1iA1 PRO 131 HB2 -0.22 0.03 -0.10 -0.04 2.28 1.95 2h1iA1 PRO 131 HB3 -0.20 0.06 0.00 -0.04 2.02 1.84 2h1iA1 PRO 131 HG2 -1.57 0.07 -0.03 -0.04 2.03 0.46 2h1iA1 PRO 131 HG3 -0.84 0.02 -0.33 -0.04 2.03 0.84 2h1iA1 PRO 131 HD2 -0.42 0.13 0.10 -0.04 3.68 3.44 2h1iA1 PRO 131 HD3 -0.25 0.07 0.05 -0.04 3.65 3.48 2h1iA1 ARG 132 H -0.07 0.29 -0.07 -0.55 8.46 8.06 2h1iA1 ARG 132 HA 0.03 0.07 0.29 -0.75 4.34 3.98 2h1iA1 ARG 132 HB2 0.06 0.01 0.06 -0.04 1.90 2.00 2h1iA1 ARG 132 HB3 0.08 0.05 -0.05 -0.04 1.80 1.84 2h1iA1 ARG 132 HG2 0.11 -0.07 -0.15 -0.04 1.67 1.52 2h1iA1 ARG 132 HG3 0.11 0.07 -0.29 -0.04 1.67 1.51 2h1iA1 ARG 132 HD2 0.21 -0.07 -0.13 -0.04 3.22 3.19 2h1iA1 ARG 132 HD3 0.01 0.06 -0.14 -0.04 3.22 3.10 2h1iA1 ARG 133 H 0.03 0.11 0.08 -0.55 8.46 8.13 2h1iA1 ARG 133 HA 0.08 0.22 0.87 -0.75 4.34 4.76 2h1iA1 ARG 133 HB2 0.01 -0.02 0.06 -0.04 1.90 1.91 2h1iA1 ARG 133 HB3 0.02 -0.00 0.03 -0.04 1.80 1.81 2h1iA1 ARG 133 HG2 0.04 0.03 -0.03 -0.04 1.67 1.67 2h1iA1 ARG 133 HG3 0.03 0.00 -0.25 -0.04 1.67 1.41 2h1iA1 ARG 133 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.14 2h1iA1 ARG 133 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2h1iA1 GLY 134 H 0.02 0.14 0.06 -0.55 8.43 8.10 2h1iA1 GLY 134 HA2 -0.00 0.04 0.20 -0.51 4.01 3.74 2h1iA1 GLY 134 HA3 0.01 0.06 0.15 -0.51 4.01 3.71 2h1iA1 GLN 136 HA -0.08 -0.10 0.25 -0.75 4.36 3.67 2h1iA1 GLN 136 HB2 -0.05 -0.07 0.08 -0.04 2.15 2.08 2h1iA1 GLN 136 HB3 -0.06 -0.04 0.13 -0.04 2.02 2.01 2h1iA1 GLN 136 HG2 -0.04 -0.09 -0.04 -0.04 2.40 2.19 2h1iA1 GLN 136 HG3 -0.06 0.14 -0.32 -0.04 2.39 2.10 2h1iA1 GLN 136 HE21 -0.05 -0.07 0.01 -0.04 6.97 6.83 2h1iA1 GLN 136 HE22 -0.05 0.24 -0.00 -0.04 7.69 7.83 2h1iA1 LEU 137 H -0.16 0.02 0.11 -0.55 8.37 7.79 2h1iA1 LEU 137 HA -0.21 0.23 0.87 -0.75 4.35 4.49 2h1iA1 LEU 137 HB2 -0.21 -0.03 0.08 -0.04 1.64 1.44 2h1iA1 LEU 137 HB3 -0.25 0.14 0.12 -0.04 1.64 1.60 2h1iA1 LEU 137 HG -0.44 -0.08 -0.00 -0.04 1.64 1.08 2h1iA1 LEU 137 HD13 -1.02 0.01 -0.11 -0.04 0.93 -0.23 2h1iA1 LEU 137 HD23 -0.60 -0.01 -0.16 -0.04 0.89 0.08 2h1iA1 ALA 138 H -0.10 0.23 0.14 -0.55 8.40 8.13 2h1iA1 ALA 138 HA -0.05 0.05 0.66 -0.75 4.34 4.24 2h1iA1 ALA 138 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 2h1iA1 ASN 139 H -0.02 0.02 0.15 -0.55 8.53 8.14 2h1iA1 ASN 139 HA -0.02 0.22 0.68 -0.75 4.76 4.88 2h1iA1 ASN 139 HB2 -0.01 -0.02 0.15 -0.04 2.88 2.96 2h1iA1 ASN 139 HB3 -0.00 -0.05 0.16 -0.04 2.79 2.86 2h1iA1 ASN 139 HD21 -0.00 0.01 0.02 -0.04 7.03 7.02 2h1iA1 ASN 139 HD22 -0.00 -0.04 0.03 -0.04 7.74 7.69 2h1iA1 LEU 140 H -0.01 0.94 0.27 -0.55 8.37 9.02 2h1iA1 LEU 140 HA 0.03 0.14 0.73 -0.75 4.35 4.49 2h1iA1 LEU 140 HB2 0.01 0.07 -0.13 -0.04 1.64 1.55 2h1iA1 LEU 140 HB3 0.04 -0.06 0.10 -0.04 1.64 1.69 2h1iA1 LEU 140 HG -0.03 0.14 -0.10 -0.04 1.64 1.61 2h1iA1 LEU 140 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.79 2h1iA1 LEU 140 HD23 0.03 0.04 -0.17 -0.04 0.89 0.74 2h1iA1 ALA 141 H 0.01 -0.02 -0.38 -0.55 8.40 7.46 2h1iA1 ALA 141 HA 0.01 0.12 0.42 -0.75 4.34 4.14 2h1iA1 ALA 141 HB3 0.01 -0.04 0.08 -0.04 1.41 1.42 2h1iA1 GLY 142 H 0.03 0.05 -0.06 -0.55 8.43 7.90 2h1iA1 GLY 142 HA2 0.01 0.10 0.54 -0.51 4.01 4.15 2h1iA1 GLY 142 HA3 0.02 -0.08 0.42 -0.51 4.01 3.85 2h1iA1 LYS 143 H 0.05 0.64 -0.18 -0.55 8.42 8.38 2h1iA1 LYS 143 HA 0.12 0.25 1.17 -0.75 4.32 5.10 2h1iA1 LYS 143 HB2 0.08 0.13 0.14 -0.04 1.87 2.17 2h1iA1 LYS 143 HB3 0.13 -0.05 -0.01 -0.04 1.79 1.81 2h1iA1 LYS 143 HG2 0.11 0.24 0.06 -0.04 1.46 1.82 2h1iA1 LYS 143 HG3 0.07 -0.26 -0.41 -0.04 1.46 0.83 2h1iA1 LYS 143 HD2 0.06 -0.12 0.00 -0.04 1.69 1.59 2h1iA1 LYS 143 HD3 0.09 -0.04 0.00 -0.04 1.68 1.69 2h1iA1 LYS 143 HE2 0.08 0.36 0.21 -0.04 2.99 3.60 2h1iA1 LYS 143 HE3 0.09 0.34 0.15 -0.04 2.99 3.54 2h1iA1 SER 144 H 0.23 0.26 0.32 -0.55 8.46 8.73 2h1iA1 SER 144 HA 0.21 0.31 1.14 -0.75 4.49 5.40 2h1iA1 SER 144 HB2 0.28 -0.08 0.01 -0.04 3.95 4.12 2h1iA1 SER 144 HB3 0.24 -0.01 0.06 -0.04 3.93 4.17 2h1iA1 VAL 145 H 0.26 0.69 0.42 -0.55 8.24 9.05 2h1iA1 VAL 145 HA 0.18 0.21 1.12 -0.75 4.13 4.89 2h1iA1 VAL 145 HB 0.04 -0.03 0.02 -0.04 2.12 2.10 2h1iA1 VAL 145 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.68 2h1iA1 VAL 145 HG23 0.12 0.01 -0.29 -0.04 0.95 0.76 2h1iA1 PHE 146 H -0.36 0.72 0.45 -0.55 8.34 8.59 2h1iA1 PHE 146 HA -0.77 0.23 1.00 -0.75 4.62 4.33 2h1iA1 PHE 146 HB2 -3.24 0.02 0.01 -0.04 3.15 -0.09 2h1iA1 PHE 146 HB3 -1.05 -0.10 0.23 -0.04 3.06 2.10 2h1iA1 PHE 146 HD2 -0.84 -0.08 -0.14 -0.04 7.28 6.18 2h1iA1 PHE 146 HE2 -0.16 -0.05 -0.17 -0.04 7.38 6.96 2h1iA1 PHE 146 HZ -0.17 -0.08 -0.19 -0.04 7.32 6.84 2h1iA1 ILE 147 H -0.93 0.59 0.31 -0.55 8.25 7.67 2h1iA1 ILE 147 HA -0.40 0.18 1.14 -0.75 4.18 4.36 2h1iA1 ILE 147 HB -0.45 0.07 0.11 -0.04 1.89 1.59 2h1iA1 ILE 147 HG12 -0.20 -0.01 -0.14 -0.04 1.49 1.10 2h1iA1 ILE 147 HG13 -0.25 -0.01 -0.43 -0.04 1.21 0.48 2h1iA1 ILE 147 HG23 -0.36 -0.02 -0.19 -0.04 0.93 0.32 2h1iA1 ILE 147 HD13 -0.13 -0.00 -0.16 -0.04 0.88 0.55 2h1iA1 ALA 148 H -0.37 0.50 0.28 -0.55 8.40 8.26 2h1iA1 ALA 148 HA -0.44 0.45 1.11 -0.75 4.34 4.70 2h1iA1 ALA 148 HB3 0.04 -0.05 0.05 -0.04 1.41 1.41 2h1iA1 ALA 149 H -0.63 0.69 0.38 -0.55 8.40 8.29 2h1iA1 ALA 149 HA -0.66 0.10 1.00 -0.75 4.34 4.03 2h1iA1 ALA 149 HB3 -0.74 0.02 0.00 -0.04 1.41 0.66 2h1iA1 GLY 150 H 0.03 0.17 0.16 -0.55 8.43 8.23 2h1iA1 GLY 150 HA2 0.22 0.19 0.95 -0.51 4.01 4.85 2h1iA1 GLY 150 HA3 0.30 0.13 0.24 -0.51 4.01 4.16 2h1iA1 THR 151 H 0.20 0.31 0.45 -0.55 8.28 8.68 2h1iA1 THR 151 HA 0.14 0.14 0.65 -0.75 4.39 4.56 2h1iA1 THR 151 HB 0.05 -0.10 0.21 -0.04 4.32 4.44 2h1iA1 THR 151 HG23 -0.09 0.00 0.00 -0.04 1.22 1.09 2h1iA1 ASN 152 H 0.11 -0.10 -0.03 -0.55 8.53 7.97 2h1iA1 ASN 152 HA 0.05 0.26 0.73 -0.75 4.76 5.05 2h1iA1 ASN 152 HB2 0.06 -0.08 0.12 -0.04 2.88 2.94 2h1iA1 ASN 152 HB3 0.04 0.06 0.13 -0.04 2.79 2.98 2h1iA1 ASN 152 HD21 0.02 0.04 0.03 -0.04 7.03 7.08 2h1iA1 ASN 152 HD22 0.05 0.13 0.08 -0.04 7.74 7.96 2h1iA1 ASP 153 H 0.10 0.43 -0.24 -0.55 8.40 8.15 2h1iA1 ASP 153 HA 0.13 0.03 0.47 -0.75 4.63 4.50 2h1iA1 ASP 153 HB2 0.22 -0.08 -0.31 -0.04 2.71 2.50 2h1iA1 ASP 153 HB3 0.17 0.37 0.08 -0.04 2.70 3.28 2h1iA1 PRO 154 HA 0.03 0.13 0.32 -0.51 4.44 4.41 2h1iA1 PRO 154 HB2 0.00 0.05 0.06 -0.04 2.28 2.35 2h1iA1 PRO 154 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2h1iA1 PRO 154 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 2h1iA1 PRO 154 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 2h1iA1 PRO 154 HD2 0.09 -0.08 0.27 -0.04 3.68 3.91 2h1iA1 PRO 154 HD3 0.06 0.30 0.30 -0.04 3.65 4.27 2h1iA1 ILE 155 H 0.03 -0.08 -0.62 -0.55 8.25 7.02 2h1iA1 ILE 155 HA -0.05 0.24 0.91 -0.75 4.18 4.52 2h1iA1 ILE 155 HB -0.37 -0.06 0.05 -0.04 1.89 1.46 2h1iA1 ILE 155 HG12 -0.15 0.02 -0.04 -0.04 1.49 1.28 2h1iA1 ILE 155 HG13 -0.13 -0.04 -0.31 -0.04 1.21 0.68 2h1iA1 ILE 155 HG23 -0.19 0.01 -0.16 -0.04 0.93 0.54 2h1iA1 ILE 155 HD13 -0.43 -0.01 -0.02 -0.04 0.88 0.38 2h1iA1 CYS 156 H 0.12 0.02 -0.01 -0.55 8.50 8.08 2h1iA1 CYS 156 HA 0.06 0.20 1.00 -0.75 4.58 5.08 2h1iA1 CYS 156 HB2 0.10 0.09 -0.11 -0.04 2.97 3.01 2h1iA1 CYS 156 HB3 0.10 0.09 -0.04 -0.04 2.97 3.08 2h1iA1 SER 157 H 0.05 0.16 0.11 -0.55 8.46 8.23 2h1iA1 SER 157 HA 0.07 0.18 0.57 -0.75 4.49 4.55 2h1iA1 SER 157 HB2 0.04 0.02 0.13 -0.04 3.95 4.09 2h1iA1 SER 157 HB3 0.03 0.13 0.10 -0.04 3.93 4.16 2h1iA1 SER 158 H 0.10 0.22 0.23 -0.55 8.46 8.46 2h1iA1 SER 158 HA 0.33 0.16 0.44 -0.75 4.49 4.67 2h1iA1 SER 158 HB2 0.33 0.06 0.11 -0.04 3.95 4.41 2h1iA1 SER 158 HB3 0.13 0.12 0.24 -0.04 3.93 4.37 2h1iA1 ALA 159 H 0.07 0.08 -0.15 -0.55 8.40 7.85 2h1iA1 ALA 159 HA 0.08 0.12 0.47 -0.75 4.34 4.26 2h1iA1 ALA 159 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 2h1iA1 GLU 160 H 0.07 0.17 -0.33 -0.55 8.60 7.97 2h1iA1 GLU 160 HA 0.04 0.09 0.56 -0.75 4.29 4.22 2h1iA1 GLU 160 HB2 0.03 -0.07 0.09 -0.04 2.09 2.10 2h1iA1 GLU 160 HB3 0.04 0.11 0.09 -0.04 1.99 2.20 2h1iA1 GLU 160 HG2 0.03 0.12 0.03 -0.04 2.34 2.48 2h1iA1 GLU 160 HG3 0.02 -0.04 0.11 -0.04 2.34 2.39 2h1iA1 SER 161 H 0.09 0.24 -0.28 -0.55 8.46 7.96 2h1iA1 SER 161 HA -0.03 0.14 0.47 -0.75 4.49 4.31 2h1iA1 SER 161 HB2 0.11 0.11 0.11 -0.04 3.95 4.25 2h1iA1 SER 161 HB3 -0.25 0.02 -0.02 -0.04 3.93 3.63 2h1iA1 GLU 162 H 0.12 0.28 -0.31 -0.55 8.60 8.14 2h1iA1 GLU 162 HA 0.06 0.11 0.55 -0.75 4.29 4.26 2h1iA1 GLU 162 HB2 0.18 0.08 0.11 -0.04 2.09 2.42 2h1iA1 GLU 162 HB3 0.08 0.03 -0.00 -0.04 1.99 2.06 2h1iA1 GLU 162 HG2 0.08 -0.02 0.00 -0.04 2.34 2.37 2h1iA1 GLU 162 HG3 0.12 0.02 0.05 -0.04 2.34 2.49 2h1iA1 GLU 163 H 0.05 0.35 -0.19 -0.55 8.60 8.27 2h1iA1 GLU 163 HA 0.03 -0.00 0.44 -0.75 4.29 4.01 2h1iA1 GLU 163 HB2 0.03 0.07 0.17 -0.04 2.09 2.33 2h1iA1 GLU 163 HB3 0.04 0.17 0.14 -0.04 1.99 2.30 2h1iA1 GLU 163 HG2 0.04 0.01 -0.07 -0.04 2.34 2.28 2h1iA1 GLU 163 HG3 0.03 -0.04 0.05 -0.04 2.34 2.34 2h1iA1 LEU 164 H 0.03 0.36 -0.47 -0.55 8.37 7.74 2h1iA1 LEU 164 HA 0.10 0.03 0.35 -0.75 4.35 4.07 2h1iA1 LEU 164 HB2 0.02 0.09 -0.04 -0.04 1.64 1.67 2h1iA1 LEU 164 HB3 -0.02 0.15 0.01 -0.04 1.64 1.75 2h1iA1 LEU 164 HG 0.02 0.01 -0.31 -0.04 1.64 1.32 2h1iA1 LEU 164 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.92 2h1iA1 LEU 164 HD23 -0.04 -0.00 -0.19 -0.04 0.89 0.61 2h1iA1 LYS 165 H -0.01 0.34 -0.22 -0.55 8.42 7.98 2h1iA1 LYS 165 HA -0.02 0.05 0.36 -0.75 4.32 3.95 2h1iA1 LYS 165 HB2 -0.05 0.08 0.13 -0.04 1.87 1.98 2h1iA1 LYS 165 HB3 0.01 0.06 0.14 -0.04 1.79 1.96 2h1iA1 LYS 165 HG2 -0.01 -0.03 -0.09 -0.04 1.46 1.29 2h1iA1 LYS 165 HG3 -0.06 0.04 -0.03 -0.04 1.46 1.37 2h1iA1 LYS 165 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.63 2h1iA1 LYS 165 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 2h1iA1 LYS 165 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.91 2h1iA1 LYS 165 HE3 0.04 -0.07 -0.01 -0.04 2.99 2.91 2h1iA1 VAL 166 H 0.02 0.60 -0.17 -0.55 8.24 8.14 2h1iA1 VAL 166 HA 0.01 0.01 0.34 -0.75 4.13 3.73 2h1iA1 VAL 166 HB 0.02 0.07 0.14 -0.04 2.12 2.31 2h1iA1 VAL 166 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 2h1iA1 VAL 166 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 2h1iA1 LEU 167 H 0.03 0.57 -0.04 -0.55 8.37 8.38 2h1iA1 LEU 167 HA -0.04 -0.04 0.43 -0.75 4.35 3.94 2h1iA1 LEU 167 HB2 0.11 0.14 0.14 -0.04 1.64 1.98 2h1iA1 LEU 167 HB3 -0.05 -0.01 -0.04 -0.04 1.64 1.50 2h1iA1 LEU 167 HG 0.04 0.13 0.11 -0.04 1.64 1.88 2h1iA1 LEU 167 HD13 0.17 -0.02 -0.05 -0.04 0.93 0.99 2h1iA1 LEU 167 HD23 -0.02 -0.03 0.04 -0.04 0.89 0.84 2h1iA1 LEU 168 H 0.03 0.51 -0.35 -0.55 8.37 8.01 2h1iA1 LEU 168 HA -0.06 0.05 0.36 -0.75 4.35 3.95 2h1iA1 LEU 168 HB2 0.03 0.12 0.11 -0.04 1.64 1.86 2h1iA1 LEU 168 HB3 0.03 -0.04 -0.08 -0.04 1.64 1.51 2h1iA1 LEU 168 HG 0.19 0.02 -0.04 -0.04 1.64 1.77 2h1iA1 LEU 168 HD13 0.08 -0.03 -0.15 -0.04 0.93 0.80 2h1iA1 LEU 168 HD23 0.14 -0.00 -0.10 -0.04 0.89 0.89 2h1iA1 GLU 169 H -0.00 0.57 0.03 -0.55 8.60 8.65 2h1iA1 GLU 169 HA 0.00 0.22 0.61 -0.75 4.29 4.37 2h1iA1 GLU 169 HB2 0.00 0.00 0.18 -0.04 2.09 2.23 2h1iA1 GLU 169 HB3 0.00 -0.08 0.09 -0.04 1.99 1.96 2h1iA1 GLU 169 HG2 0.01 0.05 0.11 -0.04 2.34 2.48 2h1iA1 GLU 169 HG3 0.00 0.13 0.08 -0.04 2.34 2.51 2h1iA1 ASN 170 H -0.02 0.71 -0.05 -0.55 8.53 8.62 2h1iA1 ASN 170 HA -0.02 -0.03 0.46 -0.75 4.76 4.42 2h1iA1 ASN 170 HB2 -0.05 0.19 0.10 -0.04 2.88 3.09 2h1iA1 ASN 170 HB3 -0.04 -0.08 0.10 -0.04 2.79 2.74 2h1iA1 ASN 170 HD21 -0.01 -0.10 -0.06 -0.04 7.03 6.82 2h1iA1 ASN 170 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 2h1iA1 ALA 171 H -0.05 0.33 -0.75 -0.55 8.40 7.39 2h1iA1 ALA 171 HA -0.05 0.13 0.86 -0.75 4.34 4.53 2h1iA1 ALA 171 HB3 -0.10 0.07 0.12 -0.04 1.41 1.46 2h1iA1 ASN 172 H -0.02 0.65 -0.20 -0.55 8.53 8.41 2h1iA1 ASN 172 HA -0.00 0.08 0.35 -0.75 4.76 4.44 2h1iA1 ASN 172 HB2 -0.00 -0.01 -0.08 -0.04 2.88 2.74 2h1iA1 ASN 172 HB3 0.00 -0.03 0.18 -0.04 2.79 2.90 2h1iA1 ASN 172 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 2h1iA1 ASN 172 HD22 -0.01 -0.06 -0.11 -0.04 7.74 7.52 2h1iA1 ALA 173 H 0.00 0.33 -0.06 -0.55 8.40 8.14 2h1iA1 ALA 173 HA 0.04 0.36 0.90 -0.75 4.34 4.89 2h1iA1 ALA 173 HB3 0.05 -0.02 -0.06 -0.04 1.41 1.33 2h1iA1 ASN 174 H 0.07 0.54 0.27 -0.55 8.53 8.87 2h1iA1 ASN 174 HA 0.05 0.06 0.82 -0.75 4.76 4.94 2h1iA1 ASN 174 HB2 0.04 0.03 0.07 -0.04 2.88 2.98 2h1iA1 ASN 174 HB3 0.08 0.04 0.15 -0.04 2.79 3.01 2h1iA1 ASN 174 HD21 0.07 -0.05 -0.07 -0.04 7.03 6.94 2h1iA1 ASN 174 HD22 0.05 0.02 0.02 -0.04 7.74 7.78 2h1iA1 VAL 175 H 0.05 0.18 0.10 -0.55 8.24 8.01 2h1iA1 VAL 175 HA 0.04 0.30 1.08 -0.75 4.13 4.79 2h1iA1 VAL 175 HB -0.01 -0.06 0.12 -0.04 2.12 2.14 2h1iA1 VAL 175 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.70 2h1iA1 VAL 175 HG23 0.02 0.05 -0.36 -0.04 0.95 0.62 2h1iA1 THR 176 H -0.05 0.59 0.29 -0.55 8.28 8.56 2h1iA1 THR 176 HA -0.00 0.14 0.65 -0.75 4.39 4.42 2h1iA1 THR 176 HB -0.24 0.00 0.16 -0.04 4.32 4.20 2h1iA1 THR 176 HG23 0.09 0.01 0.05 -0.04 1.22 1.33 2h1iA1 HIS 178 HA -0.12 -0.09 0.32 -0.75 4.63 3.98 2h1iA1 HIS 178 HB2 -0.04 0.00 0.02 -0.04 3.26 3.20 2h1iA1 HIS 178 HB3 -0.28 -0.04 0.01 -0.04 3.20 2.85 2h1iA1 HIS 178 HD2 0.04 -0.10 -0.24 -0.04 6.97 6.63 2h1iA1 HIS 178 HE1 0.10 -0.01 -0.01 -0.04 7.75 7.78 2h1iA1 TRP 179 H -0.58 0.13 0.16 -0.55 7.97 7.14 2h1iA1 TRP 179 HA -0.25 0.30 1.09 -0.75 4.62 5.01 2h1iA1 TRP 179 HB2 -0.20 -0.04 0.10 -0.04 3.23 3.04 2h1iA1 TRP 179 HB3 -0.14 -0.03 -0.05 -0.04 3.23 2.97 2h1iA1 TRP 179 HD1 -0.10 -0.02 -0.06 -0.04 7.22 6.99 2h1iA1 TRP 179 HE1 -0.07 0.01 -0.08 -0.04 10.20 10.01 2h1iA1 TRP 179 HE3 -0.08 0.01 -0.27 -0.04 7.59 7.21 2h1iA1 TRP 179 HZ2 -0.06 -0.00 -0.08 -0.04 7.44 7.26 2h1iA1 TRP 179 HZ3 -0.04 0.11 -0.13 -0.04 7.13 7.03 2h1iA1 TRP 179 HH2 -0.04 0.02 0.05 -0.04 7.19 7.18 2h1iA1 GLU 180 H 0.10 0.72 0.45 -0.55 8.60 9.33 2h1iA1 GLU 180 HA 0.08 0.20 0.80 -0.75 4.29 4.61 2h1iA1 GLU 180 HB2 0.16 0.09 0.03 -0.04 2.09 2.33 2h1iA1 GLU 180 HB3 0.14 -0.12 0.09 -0.04 1.99 2.07 2h1iA1 GLU 180 HG2 0.24 0.06 -0.37 -0.04 2.34 2.22 2h1iA1 GLU 180 HG3 0.24 -0.06 -0.10 -0.04 2.34 2.38 2h1iA1 ASN 181 H 0.09 0.25 0.08 -0.55 8.53 8.41 2h1iA1 ASN 181 HA 0.10 -0.08 1.11 -0.75 4.76 5.14 2h1iA1 ASN 181 HB2 0.04 0.02 0.24 -0.04 2.88 3.13 2h1iA1 ASN 181 HB3 0.04 0.07 -0.01 -0.04 2.79 2.85 2h1iA1 ASN 181 HD21 0.03 0.04 0.02 -0.04 7.03 7.08 2h1iA1 ASN 181 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 2h1iA1 ARG 182 H 0.13 0.19 -0.25 -0.55 8.46 7.97 2h1iA1 ARG 182 HA 0.07 0.26 0.92 -0.75 4.34 4.84 2h1iA1 ARG 182 HB2 0.09 0.04 0.05 -0.04 1.90 2.03 2h1iA1 ARG 182 HB3 0.06 0.03 0.13 -0.04 1.80 1.98 2h1iA1 ARG 182 HG2 0.05 0.12 -0.10 -0.04 1.67 1.70 2h1iA1 ARG 182 HG3 0.07 -0.21 -0.29 -0.04 1.67 1.20 2h1iA1 ARG 182 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.20 2h1iA1 ARG 182 HD3 0.05 0.02 -0.02 -0.04 3.22 3.23 2h1iA1 GLY 183 H 0.11 -0.08 -0.24 -0.55 8.43 7.68 2h1iA1 GLY 183 HA2 0.14 0.04 -0.22 -0.51 4.01 3.46 2h1iA1 GLY 183 HA3 0.10 0.06 0.33 -0.51 4.01 4.00 2h1iA1 HIS 184 H 0.16 0.13 0.19 -0.55 8.41 8.35 2h1iA1 HIS 184 HA -0.08 0.14 0.41 -0.75 4.63 4.34 2h1iA1 HIS 184 HB2 0.03 -0.12 0.10 -0.04 3.26 3.24 2h1iA1 HIS 184 HB3 0.01 0.04 0.05 -0.04 3.20 3.27 2h1iA1 HIS 184 HD2 0.04 0.01 -0.01 -0.04 6.97 6.96 2h1iA1 HIS 184 HE1 -0.01 0.16 0.08 -0.04 7.75 7.93 2h1iA1 GLN 185 H 0.01 0.14 -0.12 -0.55 8.47 7.95 2h1iA1 GLN 185 HA -0.08 0.01 0.42 -0.75 4.36 3.96 2h1iA1 GLN 185 HB2 -0.05 0.04 -0.01 -0.04 2.15 2.08 2h1iA1 GLN 185 HB3 0.00 -0.04 0.07 -0.04 2.02 2.02 2h1iA1 GLN 185 HG2 0.03 0.35 0.07 -0.04 2.40 2.80 2h1iA1 GLN 185 HG3 0.00 -0.08 -0.27 -0.04 2.39 2.00 2h1iA1 GLN 185 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.86 2h1iA1 GLN 185 HE22 -0.03 0.06 -0.14 -0.04 7.69 7.55 2h1iA1 LEU 186 H -0.29 0.11 0.15 -0.55 8.37 7.79 2h1iA1 LEU 186 HA -0.11 0.10 0.66 -0.75 4.35 4.25 2h1iA1 LEU 186 HB2 -0.85 0.03 0.07 -0.04 1.64 0.86 2h1iA1 LEU 186 HB3 -0.56 -0.03 0.19 -0.04 1.64 1.20 2h1iA1 LEU 186 HG -0.30 -0.00 -0.24 -0.04 1.64 1.06 2h1iA1 LEU 186 HD13 -0.57 -0.00 -0.04 -0.04 0.93 0.28 2h1iA1 LEU 186 HD23 -0.47 -0.00 -0.03 -0.04 0.89 0.34 2h1iA1 THR 187 H 0.05 0.15 0.06 -0.55 8.28 7.98 2h1iA1 THR 187 HA -0.03 0.30 0.66 -0.75 4.39 4.58 2h1iA1 THR 187 HB 0.04 0.09 0.03 -0.04 4.32 4.45 2h1iA1 THR 187 HG23 0.06 0.04 -0.20 -0.04 1.22 1.09 2h1iA1 GLY 189 HA2 0.05 0.02 0.34 -0.51 4.01 3.91 2h1iA1 GLY 189 HA3 0.10 -0.00 0.13 -0.51 4.01 3.73 2h1iA1 GLU 190 H 0.12 0.20 -0.40 -0.55 8.60 7.98 2h1iA1 GLU 190 HA -0.03 0.07 0.37 -0.75 4.29 3.95 2h1iA1 GLU 190 HB2 0.37 0.01 -0.03 -0.04 2.09 2.40 2h1iA1 GLU 190 HB3 0.33 0.01 -0.00 -0.04 1.99 2.29 2h1iA1 GLU 190 HG2 0.15 -0.00 0.11 -0.04 2.34 2.56 2h1iA1 GLU 190 HG3 0.13 0.04 0.08 -0.04 2.34 2.55 2h1iA1 VAL 191 H 0.05 0.45 0.04 -0.55 8.24 8.23 2h1iA1 VAL 191 HA 0.10 0.05 0.37 -0.75 4.13 3.89 2h1iA1 VAL 191 HB -0.02 0.02 -0.11 -0.04 2.12 1.97 2h1iA1 VAL 191 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.80 2h1iA1 VAL 191 HG23 -0.10 0.04 -0.04 -0.04 0.95 0.81 2h1iA1 GLU 192 H -0.01 0.20 -0.39 -0.55 8.60 7.85 2h1iA1 GLU 192 HA -0.02 0.10 0.41 -0.75 4.29 4.04 2h1iA1 GLU 192 HB2 -0.01 0.16 0.08 -0.04 2.09 2.28 2h1iA1 GLU 192 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.96 2h1iA1 GLU 192 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 2h1iA1 GLU 192 HG3 -0.01 -0.07 -0.07 -0.04 2.34 2.16 2h1iA1 LYS 193 H -0.08 0.36 -0.17 -0.55 8.42 7.98 2h1iA1 LYS 193 HA -0.03 0.05 0.56 -0.75 4.32 4.14 2h1iA1 LYS 193 HB2 -0.28 0.08 0.15 -0.04 1.87 1.78 2h1iA1 LYS 193 HB3 0.03 0.01 -0.04 -0.04 1.79 1.74 2h1iA1 LYS 193 HG2 -0.08 -0.02 0.01 -0.04 1.46 1.33 2h1iA1 LYS 193 HG3 -0.45 -0.02 0.01 -0.04 1.46 0.95 2h1iA1 LYS 193 HD2 0.13 0.02 0.02 -0.04 1.69 1.81 2h1iA1 LYS 193 HD3 0.07 -0.02 0.08 -0.04 1.68 1.77 2h1iA1 LYS 193 HE2 0.06 -0.01 0.00 -0.04 2.99 3.00 2h1iA1 LYS 193 HE3 0.12 -0.01 0.01 -0.04 2.99 3.07 2h1iA1 ALA 194 H -0.18 0.42 -0.22 -0.55 8.40 7.87 2h1iA1 ALA 194 HA -1.20 0.03 0.46 -0.75 4.34 2.88 2h1iA1 ALA 194 HB3 -0.27 0.02 0.03 -0.04 1.41 1.15 2h1iA1 LYS 195 H -0.05 0.47 -0.15 -0.55 8.42 8.13 2h1iA1 LYS 195 HA 0.04 0.08 0.48 -0.75 4.32 4.16 2h1iA1 LYS 195 HB2 -0.02 0.03 0.08 -0.04 1.87 1.92 2h1iA1 LYS 195 HB3 -0.00 0.02 0.17 -0.04 1.79 1.94 2h1iA1 LYS 195 HG2 0.04 -0.09 -0.10 -0.04 1.46 1.28 2h1iA1 LYS 195 HG3 -0.01 0.19 0.22 -0.04 1.46 1.82 2h1iA1 LYS 195 HD2 -0.01 0.04 0.08 -0.04 1.69 1.75 2h1iA1 LYS 195 HD3 0.01 -0.11 0.02 -0.04 1.68 1.56 2h1iA1 LYS 195 HE2 -0.01 0.14 0.03 -0.04 2.99 3.11 2h1iA1 LYS 195 HE3 -0.00 -0.12 0.02 -0.04 2.99 2.85 2h1iA1 GLU 196 H 0.02 0.47 -0.11 -0.55 8.60 8.43 2h1iA1 GLU 196 HA 0.04 0.01 0.41 -0.75 4.29 4.00 2h1iA1 GLU 196 HB2 0.03 0.01 0.14 -0.04 2.09 2.22 2h1iA1 GLU 196 HB3 0.05 0.08 0.17 -0.04 1.99 2.25 2h1iA1 GLU 196 HG2 0.08 0.03 -0.33 -0.04 2.34 2.07 2h1iA1 GLU 196 HG3 0.04 -0.04 -0.00 -0.04 2.34 2.30 2h1iA1 TRP 197 H 0.15 0.58 -0.18 -0.55 7.97 7.98 2h1iA1 TRP 197 HA -0.00 -0.01 0.40 -0.75 4.62 4.25 2h1iA1 TRP 197 HB2 0.02 -0.03 0.09 -0.04 3.23 3.27 2h1iA1 TRP 197 HB3 -0.39 0.07 0.17 -0.04 3.23 3.04 2h1iA1 TRP 197 HD1 0.13 -0.03 -0.03 -0.04 7.22 7.24 2h1iA1 TRP 197 HE1 0.08 0.01 -0.16 -0.04 10.20 10.09 2h1iA1 TRP 197 HE3 -0.06 0.18 -0.03 -0.04 7.59 7.64 2h1iA1 TRP 197 HZ2 0.15 -0.04 -0.58 -0.04 7.44 6.92 2h1iA1 TRP 197 HZ3 0.27 -0.03 -0.16 -0.04 7.13 7.17 2h1iA1 TRP 197 HH2 0.38 -0.02 -0.16 -0.04 7.19 7.35 2h1iA1 TYR 198 H 0.33 0.66 -0.20 -0.55 8.29 8.53 2h1iA1 TYR 198 HA -0.60 -0.06 0.31 -0.75 4.56 3.46 2h1iA1 TYR 198 HB2 0.26 -0.08 0.06 -0.04 3.06 3.26 2h1iA1 TYR 198 HB3 0.06 0.16 0.23 -0.04 2.98 3.39 2h1iA1 TYR 198 HD2 0.03 0.02 -0.13 -0.04 7.15 7.02 2h1iA1 TYR 198 HE2 -0.16 -0.04 -0.09 -0.04 6.85 6.52 2h1iA1 ASP 199 H 0.07 0.55 -0.14 -0.55 8.40 8.33 2h1iA1 ASP 199 HA -0.10 0.12 0.44 -0.75 4.63 4.32 2h1iA1 ASP 199 HB2 0.00 0.09 0.13 -0.04 2.71 2.89 2h1iA1 ASP 199 HB3 -0.02 -0.09 0.05 -0.04 2.70 2.59 2h1iA1 LYS 200 H -0.22 0.38 -0.38 -0.55 8.42 7.64 2h1iA1 LYS 200 HA -0.17 0.06 0.60 -0.75 4.32 4.06 2h1iA1 LYS 200 HB2 -0.19 0.16 0.13 -0.04 1.87 1.93 2h1iA1 LYS 200 HB3 -0.15 -0.08 0.04 -0.04 1.79 1.56 2h1iA1 LYS 200 HG2 -0.07 -0.06 -0.01 -0.04 1.46 1.29 2h1iA1 LYS 200 HG3 -0.05 0.11 -0.00 -0.04 1.46 1.47 2h1iA1 LYS 200 HD2 0.02 0.01 -0.06 -0.04 1.69 1.61 2h1iA1 LYS 200 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2h1iA1 LYS 200 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2h1iA1 LYS 200 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2h1iA1 ALA 201 H -0.69 0.30 -0.13 -0.55 8.40 7.34 2h1iA1 ALA 201 HA -0.60 0.12 0.76 -0.75 4.34 3.87 2h1iA1 ALA 201 HB3 -1.40 -0.02 -0.01 -0.04 1.41 -0.06 2h1iA1 PHE 202 H -0.56 0.48 -0.14 -0.55 8.34 7.57 2h1iA1 PHE 202 HA -0.26 0.17 0.49 -0.75 4.62 4.26 2h1iA1 PHE 202 HB2 -0.79 0.03 0.03 -0.04 3.15 2.38 2h1iA1 PHE 202 HB3 -0.29 -0.02 0.05 -0.04 3.06 2.76 2h1iA1 PHE 202 HD2 -0.55 0.07 -0.02 -0.04 7.28 6.73 2h1iA1 PHE 202 HE2 -0.34 0.01 -0.13 -0.04 7.38 6.88 2h1iA1 PHE 202 HZ 0.09 -0.00 -0.02 -0.04 7.32 7.35