============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 13 0.840 28.281 4.611 20.105 -99.200 -91.000 HIS 17 0.900 24.431 6.166 17.542 -99.200 -91.000 TYR 19 0.840 22.528 9.301 6.835 -99.200 -91.000 TRP 24 1.040 21.820 11.382 17.953 -99.200 -91.000 TRP6 24 1.020 21.472 11.316 20.290 -99.200 -91.000 TYR 25 0.840 23.783 20.547 17.697 -99.200 -91.000 TRP 27 1.040 31.920 17.639 25.415 -99.200 -91.000 TRP6 27 1.020 30.323 17.512 27.147 -99.200 -91.000 PHE 32 1.000 27.053 21.317 26.782 -99.200 -91.000 PHE 43 1.000 18.502 11.899 26.439 -99.200 -91.000 TYR 48 0.840 30.736 0.342 25.673 -99.200 -91.000 HIS 52 0.900 22.284 -6.792 23.637 -99.200 -91.000 TRP 53 1.040 21.389 -4.112 27.855 -99.200 -91.000 TRP6 53 1.020 19.195 -4.748 27.326 -99.200 -91.000 HIS 55 0.900 25.319 -1.787 19.534 -99.200 -91.000 HIS 59 0.900 15.673 -2.332 16.454 -99.200 -91.000 PHE 62 1.000 18.937 7.349 21.847 -99.200 -91.000 PHE 75 1.000 15.274 16.253 26.461 -99.200 -91.000 TYR 92 0.840 28.586 14.609 32.210 -99.200 -91.000 TRP 105 1.040 28.852 3.227 29.732 -99.200 -91.000 TRP6 105 1.020 30.163 1.860 31.157 -99.200 -91.000 PHE 118 1.000 17.381 18.776 34.510 -99.200 -91.000 PHE 119 1.000 15.524 11.354 34.479 -99.200 -91.000 TYR 123 0.840 16.936 -0.319 27.180 -99.200 -91.000 PHE 130 1.000 5.797 -2.978 39.317 -99.200 -91.000 TRP 146 1.040 13.765 23.802 30.463 -99.200 -91.000 TRP6 146 1.020 15.822 23.827 31.598 -99.200 -91.000 HIS 150 0.900 14.176 27.157 34.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iraA1 ALA 0 HA 0.10 -0.04 0.18 -0.75 4.34 3.83 3iraA1 ALA 0 HB3 0.07 -0.02 0.02 -0.04 1.41 1.45 3iraA1 GLU 1 H 0.07 0.10 0.07 -0.55 8.60 8.29 3iraA1 GLU 1 HA 0.07 0.16 0.89 -0.75 4.29 4.66 3iraA1 GLU 1 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 3iraA1 GLU 1 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.00 3iraA1 GLU 1 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.26 3iraA1 GLU 1 HG3 0.00 -0.05 0.01 -0.04 2.34 2.27 3iraA1 PRO 2 HA -0.46 0.22 0.41 -0.51 4.44 4.09 3iraA1 PRO 2 HB2 -0.35 0.06 0.09 -0.04 2.28 2.04 3iraA1 PRO 2 HB3 -1.17 -0.04 -0.01 -0.04 2.02 0.75 3iraA1 PRO 2 HG2 -0.12 -0.02 0.04 -0.04 2.03 1.90 3iraA1 PRO 2 HG3 -0.08 -0.00 0.05 -0.04 2.03 1.95 3iraA1 PRO 2 HD2 -0.02 0.03 0.18 -0.04 3.68 3.82 3iraA1 PRO 2 HD3 0.09 0.23 0.20 -0.04 3.65 4.13 3iraA1 ASN 3 H -0.19 0.64 0.35 -0.55 8.53 8.79 3iraA1 ASN 3 HA -0.12 0.15 0.78 -0.75 4.76 4.82 3iraA1 ASN 3 HB2 -0.08 -0.00 0.20 -0.04 2.88 2.96 3iraA1 ASN 3 HB3 -0.07 0.16 0.14 -0.04 2.79 2.99 3iraA1 ASN 3 HD21 0.30 0.16 0.12 -0.04 7.03 7.57 3iraA1 ASN 3 HD22 0.05 0.39 0.09 -0.04 7.74 8.23 3iraA1 ARG 4 H -0.18 0.33 0.16 -0.55 8.46 8.22 3iraA1 ARG 4 HA -0.10 0.09 0.35 -0.75 4.34 3.92 3iraA1 ARG 4 HB2 -0.26 0.20 0.24 -0.04 1.90 2.04 3iraA1 ARG 4 HB3 -0.13 -0.09 0.11 -0.04 1.80 1.65 3iraA1 ARG 4 HG2 -0.17 -0.02 0.05 -0.04 1.67 1.50 3iraA1 ARG 4 HG3 -0.29 0.04 0.09 -0.04 1.67 1.47 3iraA1 ARG 4 HD2 -1.28 0.10 0.05 -0.04 3.22 2.05 3iraA1 ARG 4 HD3 -0.33 -0.09 0.05 -0.04 3.22 2.81 3iraA1 LEU 5 H -0.02 0.21 -0.40 -0.55 8.37 7.62 3iraA1 LEU 5 HA -0.01 -0.02 0.25 -0.75 4.35 3.81 3iraA1 LEU 5 HB2 -0.01 0.09 -0.18 -0.04 1.64 1.50 3iraA1 LEU 5 HB3 -0.03 -0.05 -0.17 -0.04 1.64 1.35 3iraA1 LEU 5 HG 0.08 0.08 -0.24 -0.04 1.64 1.53 3iraA1 LEU 5 HD13 -0.24 0.02 -0.17 -0.04 0.93 0.50 3iraA1 LEU 5 HD23 -0.01 -0.02 -0.27 -0.04 0.89 0.55 3iraA1 ILE 6 H -0.08 0.52 -0.48 -0.55 8.25 7.66 3iraA1 ILE 6 HA -0.04 0.03 0.43 -0.75 4.18 3.84 3iraA1 ILE 6 HB -0.16 0.11 0.09 -0.04 1.89 1.89 3iraA1 ILE 6 HG12 -0.03 0.00 -0.01 -0.04 1.49 1.42 3iraA1 ILE 6 HG13 -0.01 -0.02 0.04 -0.04 1.21 1.18 3iraA1 ILE 6 HG23 -0.06 -0.00 -0.14 -0.04 0.93 0.69 3iraA1 ILE 6 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.84 3iraA1 LYS 7 H -0.03 0.48 -0.28 -0.55 8.42 8.04 3iraA1 LYS 7 HA -0.00 0.11 0.48 -0.75 4.32 4.16 3iraA1 LYS 7 HB2 0.00 -0.01 -0.00 -0.04 1.87 1.81 3iraA1 LYS 7 HB3 0.00 -0.07 0.10 -0.04 1.79 1.79 3iraA1 LYS 7 HG2 -0.03 0.12 0.08 -0.04 1.46 1.59 3iraA1 LYS 7 HG3 -0.01 -0.06 0.03 -0.04 1.46 1.38 3iraA1 LYS 7 HD2 -0.01 0.04 -0.19 -0.04 1.69 1.49 3iraA1 LYS 7 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.57 3iraA1 LYS 7 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 3iraA1 LYS 7 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 3iraA1 GLU 8 H 0.00 0.45 -0.39 -0.55 8.60 8.11 3iraA1 GLU 8 HA 0.02 0.02 0.44 -0.75 4.29 4.01 3iraA1 GLU 8 HB2 0.01 0.20 -0.02 -0.04 2.09 2.24 3iraA1 GLU 8 HB3 0.03 -0.29 0.06 -0.04 1.99 1.75 3iraA1 GLU 8 HG2 0.01 0.07 0.01 -0.04 2.34 2.38 3iraA1 GLU 8 HG3 0.01 -0.06 -0.00 -0.04 2.34 2.25 3iraA1 LYS 9 H 0.03 0.02 0.19 -0.55 8.42 8.11 3iraA1 LYS 9 HA 0.02 0.25 0.64 -0.75 4.32 4.48 3iraA1 LYS 9 HB2 0.03 -0.09 0.08 -0.04 1.87 1.84 3iraA1 LYS 9 HB3 0.02 0.01 0.04 -0.04 1.79 1.83 3iraA1 LYS 9 HG2 0.02 0.00 0.06 -0.04 1.46 1.51 3iraA1 LYS 9 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 3iraA1 LYS 9 HD2 0.02 0.07 -0.02 -0.04 1.69 1.72 3iraA1 LYS 9 HD3 0.02 0.06 -0.03 -0.04 1.68 1.69 3iraA1 LYS 9 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 3iraA1 LYS 9 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 3iraA1 SER 10 H 0.04 -0.01 0.04 -0.55 8.46 7.98 3iraA1 SER 10 HA 0.06 0.14 0.41 -0.75 4.49 4.34 3iraA1 SER 10 HB2 0.07 0.08 0.14 -0.04 3.95 4.19 3iraA1 SER 10 HB3 0.06 0.05 0.14 -0.04 3.93 4.14 3iraA1 PRO 11 HA 0.05 0.19 0.41 -0.51 4.44 4.57 3iraA1 PRO 11 HB2 0.08 -0.07 0.10 -0.04 2.28 2.35 3iraA1 PRO 11 HB3 0.05 0.10 0.10 -0.04 2.02 2.22 3iraA1 PRO 11 HG2 0.04 0.03 0.11 -0.04 2.03 2.17 3iraA1 PRO 11 HG3 0.04 0.18 0.11 -0.04 2.03 2.32 3iraA1 PRO 11 HD2 0.07 -0.04 0.24 -0.04 3.68 3.91 3iraA1 PRO 11 HD3 0.05 0.26 0.27 -0.04 3.65 4.19 3iraA1 TYR 12 H 0.20 0.05 -0.17 -0.55 8.29 7.82 3iraA1 TYR 12 HA 0.09 0.14 0.26 -0.75 4.56 4.30 3iraA1 TYR 12 HB2 0.07 -0.06 0.06 -0.04 3.06 3.08 3iraA1 TYR 12 HB3 0.04 -0.08 0.04 -0.04 2.98 2.94 3iraA1 TYR 12 HD2 0.06 -0.00 -0.24 -0.04 7.15 6.92 3iraA1 TYR 12 HE2 -0.02 0.14 -0.20 -0.04 6.85 6.73 3iraA1 LEU 13 H 0.11 -0.03 -0.33 -0.55 8.37 7.57 3iraA1 LEU 13 HA -0.21 0.07 0.26 -0.75 4.35 3.72 3iraA1 LEU 13 HB2 0.02 0.03 0.04 -0.04 1.64 1.68 3iraA1 LEU 13 HB3 -0.06 0.08 -0.04 -0.04 1.64 1.58 3iraA1 LEU 13 HG 0.12 -0.17 -0.05 -0.04 1.64 1.50 3iraA1 LEU 13 HD13 0.04 -0.02 0.04 -0.04 0.93 0.95 3iraA1 LEU 13 HD23 -0.10 -0.00 -0.38 -0.04 0.89 0.37 3iraA1 LEU 14 H 0.02 0.65 -0.19 -0.55 8.37 8.31 3iraA1 LEU 14 HA 0.01 0.10 0.24 -0.75 4.35 3.94 3iraA1 LEU 14 HB2 0.03 -0.02 0.04 -0.04 1.64 1.66 3iraA1 LEU 14 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.57 3iraA1 LEU 14 HG 0.02 -0.08 -0.25 -0.04 1.64 1.28 3iraA1 LEU 14 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.78 3iraA1 LEU 14 HD23 0.02 0.07 0.02 -0.04 0.89 0.95 3iraA1 GLN 15 H -0.01 0.48 -0.36 -0.55 8.47 8.03 3iraA1 GLN 15 HA -0.01 0.04 0.33 -0.75 4.36 3.96 3iraA1 GLN 15 HB2 -0.04 0.08 0.09 -0.04 2.15 2.25 3iraA1 GLN 15 HB3 -0.22 0.06 0.01 -0.04 2.02 1.83 3iraA1 GLN 15 HG2 -0.17 -0.01 0.04 -0.04 2.40 2.22 3iraA1 GLN 15 HG3 -0.06 0.00 0.06 -0.04 2.39 2.35 3iraA1 GLN 15 HE21 -0.14 -0.04 -0.02 -0.04 6.97 6.73 3iraA1 GLN 15 HE22 -0.11 0.01 -0.02 -0.04 7.69 7.53 3iraA1 HIS 16 H 0.04 0.58 -0.54 -0.55 8.41 7.95 3iraA1 HIS 16 HA 0.04 0.17 0.86 -0.75 4.63 4.95 3iraA1 HIS 16 HB2 -0.36 0.07 -0.02 -0.04 3.26 2.92 3iraA1 HIS 16 HB3 -0.13 -0.04 0.10 -0.04 3.20 3.09 3iraA1 HIS 16 HD2 0.04 -0.01 -0.05 -0.04 6.97 6.91 3iraA1 HIS 16 HE1 -1.02 -0.13 -0.16 -0.04 7.75 6.40 3iraA1 ALA 17 H 0.05 0.62 -0.20 -0.55 8.40 8.33 3iraA1 ALA 17 HA -0.01 -0.06 0.28 -0.75 4.34 3.80 3iraA1 ALA 17 HB3 -0.12 0.02 -0.05 -0.04 1.41 1.23 3iraA1 TYR 18 H 0.18 0.09 -0.39 -0.55 8.29 7.62 3iraA1 TYR 18 HA 0.04 0.24 0.76 -0.75 4.56 4.84 3iraA1 TYR 18 HB2 0.02 -0.03 -0.03 -0.04 3.06 2.99 3iraA1 TYR 18 HB3 0.02 0.01 0.06 -0.04 2.98 3.03 3iraA1 TYR 18 HD2 0.01 -0.01 -0.20 -0.04 7.15 6.92 3iraA1 TYR 18 HE2 0.00 0.12 -0.14 -0.04 6.85 6.80 3iraA1 ASN 19 H 0.19 0.30 -0.27 -0.55 8.53 8.21 3iraA1 ASN 19 HA 0.15 0.04 0.46 -0.75 4.76 4.66 3iraA1 ASN 19 HB2 0.41 0.12 0.12 -0.04 2.88 3.48 3iraA1 ASN 19 HB3 0.22 -0.02 0.04 -0.04 2.79 2.99 3iraA1 ASN 19 HD21 0.15 -0.06 -0.04 -0.04 7.03 7.04 3iraA1 ASN 19 HD22 0.17 0.02 -0.09 -0.04 7.74 7.81 3iraA1 PRO 20 HA -0.02 0.16 0.39 -0.51 4.44 4.47 3iraA1 PRO 20 HB2 -0.04 -0.05 -0.06 -0.04 2.28 2.09 3iraA1 PRO 20 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 3iraA1 PRO 20 HG2 0.00 0.04 -0.21 -0.04 2.03 1.82 3iraA1 PRO 20 HG3 0.01 -0.03 -0.28 -0.04 2.03 1.70 3iraA1 PRO 20 HD2 0.09 0.16 0.36 -0.04 3.68 4.26 3iraA1 PRO 20 HD3 0.06 0.15 0.18 -0.04 3.65 4.00 3iraA1 VAL 21 H -0.12 0.14 -0.29 -0.55 8.24 7.41 3iraA1 VAL 21 HA -0.36 0.07 0.51 -0.75 4.13 3.59 3iraA1 VAL 21 HB -1.28 -0.03 -0.00 -0.04 2.12 0.76 3iraA1 VAL 21 HG13 -1.66 -0.01 -0.27 -0.04 0.97 -1.01 3iraA1 VAL 21 HG23 -0.30 0.04 0.02 -0.04 0.95 0.66 3iraA1 ASP 22 H -0.30 0.16 0.06 -0.55 8.40 7.77 3iraA1 ASP 22 HA -0.14 0.14 0.47 -0.75 4.63 4.34 3iraA1 ASP 22 HB2 -0.11 0.08 0.11 -0.04 2.71 2.75 3iraA1 ASP 22 HB3 -0.09 -0.00 0.22 -0.04 2.70 2.79 3iraA1 TRP 23 H -0.10 0.49 -0.07 -0.55 7.97 7.75 3iraA1 TRP 23 HA -0.01 0.12 0.15 -0.75 4.62 4.12 3iraA1 TRP 23 HB2 -0.09 -0.06 -0.01 -0.04 3.23 3.03 3iraA1 TRP 23 HB3 -0.06 -0.04 -0.14 -0.04 3.23 2.94 3iraA1 TRP 23 HD1 -0.05 0.24 0.03 -0.04 7.22 7.40 3iraA1 TRP 23 HE1 -0.05 -0.02 -0.02 -0.04 10.20 10.07 3iraA1 TRP 23 HE3 -0.07 0.04 -0.65 -0.04 7.59 6.87 3iraA1 TRP 23 HZ2 -1.68 -0.05 -0.08 -0.04 7.44 5.59 3iraA1 TRP 23 HZ3 -0.03 0.09 -0.23 -0.04 7.13 6.91 3iraA1 TRP 23 HH2 -0.78 -0.02 -0.15 -0.04 7.19 6.20 3iraA1 TYR 24 H 0.44 0.71 0.46 -0.55 8.29 9.34 3iraA1 TYR 24 HA 0.05 0.08 0.79 -0.75 4.56 4.73 3iraA1 TYR 24 HB2 -0.02 0.04 0.09 -0.04 3.06 3.12 3iraA1 TYR 24 HB3 -0.03 0.07 0.06 -0.04 2.98 3.03 3iraA1 TYR 24 HD2 -0.03 0.03 0.00 -0.04 7.15 7.10 3iraA1 TYR 24 HE2 -0.05 0.02 -0.02 -0.04 6.85 6.76 3iraA1 PRO 25 HA 0.12 0.21 0.73 -0.51 4.44 5.00 3iraA1 PRO 25 HB2 0.13 0.09 0.05 -0.04 2.28 2.51 3iraA1 PRO 25 HB3 0.08 -0.01 0.07 -0.04 2.02 2.12 3iraA1 PRO 25 HG2 0.11 0.00 -0.12 -0.04 2.03 1.98 3iraA1 PRO 25 HG3 0.06 0.07 -0.02 -0.04 2.03 2.10 3iraA1 PRO 25 HD2 0.15 0.07 0.16 -0.04 3.68 4.02 3iraA1 PRO 25 HD3 0.03 0.13 0.02 -0.04 3.65 3.79 3iraA1 TRP 26 H 0.32 0.10 0.15 -0.55 7.97 7.99 3iraA1 TRP 26 HA 0.11 0.10 0.53 -0.75 4.62 4.60 3iraA1 TRP 26 HB2 0.09 -0.00 0.07 -0.04 3.23 3.35 3iraA1 TRP 26 HB3 0.08 -0.04 0.12 -0.04 3.23 3.36 3iraA1 TRP 26 HD1 0.10 -0.02 -0.22 -0.04 7.22 7.03 3iraA1 TRP 26 HE1 0.08 0.01 -0.08 -0.04 10.20 10.18 3iraA1 TRP 26 HE3 0.13 -0.01 -0.09 -0.04 7.59 7.58 3iraA1 TRP 26 HZ2 0.05 0.03 -0.05 -0.04 7.44 7.42 3iraA1 TRP 26 HZ3 0.12 0.04 -0.09 -0.04 7.13 7.16 3iraA1 TRP 26 HH2 0.22 0.08 -0.05 -0.04 7.19 7.39 3iraA1 GLY 27 H -0.51 0.31 0.22 -0.55 8.43 7.91 3iraA1 GLY 27 HA2 -0.03 0.07 0.41 -0.51 4.01 3.96 3iraA1 GLY 27 HA3 0.01 0.08 0.28 -0.51 4.01 3.88 3iraA1 GLU 28 H 0.00 0.20 0.17 -0.55 8.60 8.43 3iraA1 GLU 28 HA 0.03 0.14 0.37 -0.75 4.29 4.08 3iraA1 GLU 28 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 3iraA1 GLU 28 HB3 0.01 0.06 0.07 -0.04 1.99 2.10 3iraA1 GLU 28 HG2 -0.03 0.06 -0.00 -0.04 2.34 2.33 3iraA1 GLU 28 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 3iraA1 GLU 29 H 0.01 0.07 -0.09 -0.55 8.60 8.05 3iraA1 GLU 29 HA -0.00 0.09 0.35 -0.75 4.29 3.97 3iraA1 GLU 29 HB2 0.06 -0.01 0.09 -0.04 2.09 2.19 3iraA1 GLU 29 HB3 0.12 0.03 0.00 -0.04 1.99 2.10 3iraA1 GLU 29 HG2 0.10 0.02 -0.08 -0.04 2.34 2.34 3iraA1 GLU 29 HG3 0.06 0.01 0.03 -0.04 2.34 2.41 3iraA1 ALA 30 H -0.15 0.15 -0.32 -0.55 8.40 7.53 3iraA1 ALA 30 HA -0.89 0.10 0.35 -0.75 4.34 3.14 3iraA1 ALA 30 HB3 -0.52 0.04 -0.01 -0.04 1.41 0.88 3iraA1 PHE 31 H -0.19 0.21 -0.14 -0.55 8.34 7.66 3iraA1 PHE 31 HA -0.16 0.09 0.50 -0.75 4.62 4.29 3iraA1 PHE 31 HB2 -0.19 -0.02 0.16 -0.04 3.15 3.06 3iraA1 PHE 31 HB3 -0.12 0.11 0.11 -0.04 3.06 3.12 3iraA1 PHE 31 HD2 -0.32 0.14 0.08 -0.04 7.28 7.14 3iraA1 PHE 31 HE2 -1.03 -0.05 -0.04 -0.04 7.38 6.22 3iraA1 PHE 31 HZ -0.40 -0.03 -0.08 -0.04 7.32 6.76 3iraA1 GLU 32 H -0.02 0.63 -0.09 -0.55 8.60 8.58 3iraA1 GLU 32 HA 0.02 0.03 0.45 -0.75 4.29 4.04 3iraA1 GLU 32 HB2 -0.02 0.07 0.11 -0.04 2.09 2.21 3iraA1 GLU 32 HB3 -0.00 -0.02 0.00 -0.04 1.99 1.93 3iraA1 GLU 32 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 3iraA1 GLU 32 HG3 0.01 0.06 -0.02 -0.04 2.34 2.35 3iraA1 LYS 33 H -0.14 0.61 -0.06 -0.55 8.42 8.28 3iraA1 LYS 33 HA -0.05 -0.01 0.46 -0.75 4.32 3.96 3iraA1 LYS 33 HB2 -0.20 0.00 0.16 -0.04 1.87 1.79 3iraA1 LYS 33 HB3 -0.33 0.11 0.14 -0.04 1.79 1.67 3iraA1 LYS 33 HG2 -0.08 0.01 -0.04 -0.04 1.46 1.32 3iraA1 LYS 33 HG3 -0.03 -0.05 0.05 -0.04 1.46 1.39 3iraA1 LYS 33 HD2 -0.13 -0.05 0.02 -0.04 1.69 1.48 3iraA1 LYS 33 HD3 -0.14 0.04 -0.02 -0.04 1.68 1.53 3iraA1 LYS 33 HE2 0.01 0.05 -0.01 -0.04 2.99 3.01 3iraA1 LYS 33 HE3 0.06 -0.05 0.01 -0.04 2.99 2.96 3iraA1 ALA 34 H -0.15 0.45 -0.21 -0.55 8.40 7.93 3iraA1 ALA 34 HA -0.07 0.05 0.30 -0.75 4.34 3.87 3iraA1 ALA 34 HB3 -0.09 0.07 0.10 -0.04 1.41 1.45 3iraA1 ARG 35 H 0.03 0.52 -0.09 -0.55 8.46 8.36 3iraA1 ARG 35 HA 0.10 -0.02 0.47 -0.75 4.34 4.14 3iraA1 ARG 35 HB2 0.06 0.16 0.20 -0.04 1.90 2.28 3iraA1 ARG 35 HB3 0.04 0.03 0.16 -0.04 1.80 1.99 3iraA1 ARG 35 HG2 0.06 0.00 -0.03 -0.04 1.67 1.65 3iraA1 ARG 35 HG3 0.08 -0.06 0.02 -0.04 1.67 1.68 3iraA1 ARG 35 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 3iraA1 ARG 35 HD3 0.05 -0.04 -0.03 -0.04 3.22 3.15 3iraA1 LYS 36 H 0.01 0.66 -0.03 -0.55 8.42 8.50 3iraA1 LYS 36 HA 0.02 -0.04 0.32 -0.75 4.32 3.87 3iraA1 LYS 36 HB2 0.01 0.04 0.15 -0.04 1.87 2.02 3iraA1 LYS 36 HB3 0.00 0.08 0.10 -0.04 1.79 1.93 3iraA1 LYS 36 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 3iraA1 LYS 36 HG3 0.01 -0.07 0.05 -0.04 1.46 1.40 3iraA1 LYS 36 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.58 3iraA1 LYS 36 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3iraA1 LYS 36 HE2 0.00 0.08 -0.10 -0.04 2.99 2.93 3iraA1 LYS 36 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 3iraA1 GLU 37 H 0.01 0.51 -0.24 -0.55 8.60 8.34 3iraA1 GLU 37 HA 0.02 0.06 0.60 -0.75 4.29 4.22 3iraA1 GLU 37 HB2 0.00 0.01 -0.09 -0.04 2.09 1.97 3iraA1 GLU 37 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 3iraA1 GLU 37 HG2 -0.01 -0.13 0.01 -0.04 2.34 2.17 3iraA1 GLU 37 HG3 -0.03 0.01 -0.02 -0.04 2.34 2.26 3iraA1 ASN 38 H 0.08 0.26 -0.44 -0.55 8.53 7.89 3iraA1 ASN 38 HA 0.24 -0.02 0.39 -0.75 4.76 4.62 3iraA1 ASN 38 HB2 0.10 -0.01 -0.05 -0.04 2.88 2.88 3iraA1 ASN 38 HB3 0.15 0.08 0.16 -0.04 2.79 3.15 3iraA1 ASN 38 HD21 -0.40 -0.08 0.05 -0.04 7.03 6.56 3iraA1 ASN 38 HD22 -0.03 0.03 0.09 -0.04 7.74 7.79 3iraA1 LYS 39 H 0.07 0.38 0.06 -0.55 8.42 8.38 3iraA1 LYS 39 HA -0.16 0.24 0.99 -0.75 4.32 4.64 3iraA1 LYS 39 HB2 -0.07 -0.18 -0.05 -0.04 1.87 1.54 3iraA1 LYS 39 HB3 -0.13 0.18 0.04 -0.04 1.79 1.84 3iraA1 LYS 39 HG2 -0.03 0.08 -0.08 -0.04 1.46 1.39 3iraA1 LYS 39 HG3 0.01 0.02 -0.40 -0.04 1.46 1.05 3iraA1 LYS 39 HD2 -0.05 -0.14 -0.22 -0.04 1.69 1.23 3iraA1 LYS 39 HD3 -0.08 0.07 -0.40 -0.04 1.68 1.23 3iraA1 LYS 39 HE2 -0.04 0.09 -0.03 -0.04 2.99 2.97 3iraA1 LYS 39 HE3 -0.02 -0.08 -0.05 -0.04 2.99 2.79 3iraA1 PRO 40 HA -0.35 0.07 0.64 -0.51 4.44 4.30 3iraA1 PRO 40 HB2 -0.12 -0.03 -0.10 -0.04 2.28 1.98 3iraA1 PRO 40 HB3 -0.47 -0.06 -0.03 -0.04 2.02 1.43 3iraA1 PRO 40 HG2 0.07 0.04 -0.04 -0.04 2.03 2.06 3iraA1 PRO 40 HG3 -0.73 -0.03 0.00 -0.04 2.03 1.23 3iraA1 PRO 40 HD2 -0.48 0.46 0.34 -0.04 3.68 3.95 3iraA1 PRO 40 HD3 -2.18 0.14 0.19 -0.04 3.65 1.75 3iraA1 VAL 41 H -0.09 0.75 0.27 -0.55 8.24 8.61 3iraA1 VAL 41 HA -0.12 0.30 0.89 -0.75 4.13 4.44 3iraA1 VAL 41 HB -0.01 -0.03 0.02 -0.04 2.12 2.06 3iraA1 VAL 41 HG13 -0.25 -0.02 -0.25 -0.04 0.97 0.41 3iraA1 VAL 41 HG23 -0.29 0.01 -0.11 -0.04 0.95 0.52 3iraA1 PHE 42 H -0.04 0.62 0.21 -0.55 8.34 8.57 3iraA1 PHE 42 HA -0.40 0.20 0.94 -0.75 4.62 4.61 3iraA1 PHE 42 HB2 -1.31 0.04 -0.08 -0.04 3.15 1.76 3iraA1 PHE 42 HB3 -0.23 -0.06 0.06 -0.04 3.06 2.78 3iraA1 PHE 42 HD2 -0.39 -0.03 -0.32 -0.04 7.28 6.50 3iraA1 PHE 42 HE2 0.17 -0.04 -0.22 -0.04 7.38 7.25 3iraA1 PHE 42 HZ 0.23 -0.02 -0.17 -0.04 7.32 7.32 3iraA1 LEU 43 H -0.41 0.90 0.30 -0.55 8.37 8.61 3iraA1 LEU 43 HA 0.08 0.16 0.84 -0.75 4.35 4.68 3iraA1 LEU 43 HB2 -0.03 -0.01 -0.07 -0.04 1.64 1.49 3iraA1 LEU 43 HB3 -0.24 0.03 0.16 -0.04 1.64 1.55 3iraA1 LEU 43 HG -0.08 -0.02 -0.30 -0.04 1.64 1.20 3iraA1 LEU 43 HD13 0.21 0.01 -0.16 -0.04 0.93 0.95 3iraA1 LEU 43 HD23 -0.44 -0.01 -0.11 -0.04 0.89 0.29 3iraA1 SER 44 H 0.12 0.78 0.38 -0.55 8.46 9.20 3iraA1 SER 44 HA 0.09 0.36 1.07 -0.75 4.49 5.25 3iraA1 SER 44 HB2 0.56 0.03 -0.08 -0.04 3.95 4.41 3iraA1 SER 44 HB3 -0.16 -0.02 0.13 -0.04 3.93 3.83 3iraA1 ILE 45 H 0.13 0.75 0.34 -0.55 8.25 8.92 3iraA1 ILE 45 HA 0.09 0.20 1.08 -0.75 4.18 4.80 3iraA1 ILE 45 HB 0.23 -0.00 0.17 -0.04 1.89 2.24 3iraA1 ILE 45 HG12 0.06 -0.07 -0.16 -0.04 1.49 1.28 3iraA1 ILE 45 HG13 0.04 0.03 -0.35 -0.04 1.21 0.89 3iraA1 ILE 45 HG23 0.19 -0.04 -0.13 -0.04 0.93 0.91 3iraA1 ILE 45 HD13 0.12 0.00 -0.13 -0.04 0.88 0.83 3iraA1 GLY 46 H 0.09 0.61 0.38 -0.55 8.43 8.96 3iraA1 GLY 46 HA2 0.08 0.09 0.68 -0.51 4.01 4.36 3iraA1 GLY 46 HA3 0.08 0.08 0.38 -0.51 4.01 4.04 3iraA1 TYR 47 H -0.72 0.33 0.26 -0.55 8.29 7.61 3iraA1 TYR 47 HA -1.11 0.06 0.53 -0.75 4.56 3.28 3iraA1 TYR 47 HB2 -0.35 -0.02 0.15 -0.04 3.06 2.80 3iraA1 TYR 47 HB3 -0.45 0.03 0.06 -0.04 2.98 2.58 3iraA1 TYR 47 HD2 -0.46 -0.08 -0.26 -0.04 7.15 6.31 3iraA1 TYR 47 HE2 -0.75 0.10 -0.16 -0.04 6.85 6.00 3iraA1 SER 48 H -0.07 0.14 0.16 -0.55 8.46 8.15 3iraA1 SER 48 HA 0.34 0.15 0.16 -0.75 4.49 4.39 3iraA1 SER 48 HB2 0.17 0.13 0.08 -0.04 3.95 4.29 3iraA1 SER 48 HB3 0.20 -0.09 0.11 -0.04 3.93 4.11 3iraA1 THR 49 H 0.09 0.01 -0.31 -0.55 8.28 7.52 3iraA1 THR 49 HA 0.15 0.30 0.93 -0.75 4.39 5.02 3iraA1 THR 49 HB 0.08 0.04 0.20 -0.04 4.32 4.59 3iraA1 THR 49 HG23 0.06 0.01 -0.08 -0.04 1.22 1.17 3iraA1 CYS 50 H -0.51 0.40 -0.23 -0.55 8.50 7.61 3iraA1 CYS 50 HA -0.32 0.15 0.77 -0.75 4.58 4.43 3iraA1 CYS 50 HB2 -2.21 -0.00 0.04 -0.04 2.97 0.76 3iraA1 CYS 50 HB3 -0.86 0.18 0.28 -0.04 2.97 2.52 3iraA1 HIS 51 H -0.03 0.30 0.14 -0.55 8.41 8.28 3iraA1 HIS 51 HA -0.14 0.11 0.36 -0.75 4.63 4.20 3iraA1 HIS 51 HB2 -0.19 0.09 0.14 -0.04 3.26 3.27 3iraA1 HIS 51 HB3 -0.39 -0.01 0.17 -0.04 3.20 2.93 3iraA1 HIS 51 HD2 -2.15 0.01 -0.08 -0.04 6.97 4.70 3iraA1 HIS 51 HE1 -0.25 0.04 -0.01 -0.04 7.75 7.49 3iraA1 TRP 52 H 0.02 0.14 -0.09 -0.55 7.97 7.49 3iraA1 TRP 52 HA -0.17 0.08 0.35 -0.75 4.62 4.13 3iraA1 TRP 52 HB2 0.08 0.17 0.19 -0.04 3.23 3.62 3iraA1 TRP 52 HB3 0.05 0.02 0.15 -0.04 3.23 3.42 3iraA1 TRP 52 HD1 0.09 0.00 0.09 -0.04 7.22 7.36 3iraA1 TRP 52 HE1 0.07 0.04 0.02 -0.04 10.20 10.29 3iraA1 TRP 52 HE3 -1.14 -0.05 0.03 -0.04 7.59 6.38 3iraA1 TRP 52 HZ2 0.02 0.03 -0.01 -0.04 7.44 7.44 3iraA1 TRP 52 HZ3 -0.50 0.01 -0.03 -0.04 7.13 6.57 3iraA1 TRP 52 HH2 -0.06 0.03 -0.02 -0.04 7.19 7.10 3iraA1 CYS 53 H -0.06 0.08 -0.38 -0.55 8.50 7.60 3iraA1 CYS 53 HA 0.23 0.09 0.61 -0.75 4.58 4.76 3iraA1 CYS 53 HB2 -0.25 0.21 0.14 -0.04 2.97 3.02 3iraA1 CYS 53 HB3 0.21 0.00 0.04 -0.04 2.97 3.19 3iraA1 HIS 54 H -0.38 0.45 -0.10 -0.55 8.41 7.83 3iraA1 HIS 54 HA 0.06 0.05 0.41 -0.75 4.63 4.40 3iraA1 HIS 54 HB2 -0.22 0.12 0.12 -0.04 3.26 3.24 3iraA1 HIS 54 HB3 -0.08 -0.00 0.03 -0.04 3.20 3.10 3iraA1 HIS 54 HD2 -0.08 -0.06 -0.15 -0.04 6.97 6.64 3iraA1 HIS 54 HE1 0.12 -0.07 -0.02 -0.04 7.75 7.73 3iraA1 MET 55 H -0.16 0.45 -0.07 -0.55 8.47 8.14 3iraA1 MET 55 HA 0.00 0.05 0.43 -0.75 4.52 4.25 3iraA1 MET 55 HB2 -0.04 0.04 0.17 -0.04 2.15 2.27 3iraA1 MET 55 HB3 0.11 -0.01 0.01 -0.04 2.03 2.09 3iraA1 MET 55 HG2 -0.92 0.09 0.03 -0.04 2.63 1.79 3iraA1 MET 55 HG3 -1.33 -0.03 -0.03 -0.04 2.56 1.13 3iraA1 MET 55 HE3 0.11 -0.00 0.04 -0.04 2.10 2.20 3iraA1 MET 56 H 0.29 0.47 -0.20 -0.55 8.47 8.48 3iraA1 MET 56 HA 0.10 0.02 0.36 -0.75 4.52 4.25 3iraA1 MET 56 HB2 0.32 0.10 0.17 -0.04 2.15 2.71 3iraA1 MET 56 HB3 0.11 0.05 0.10 -0.04 2.03 2.24 3iraA1 MET 56 HG2 -0.86 -0.07 -0.04 -0.04 2.63 1.62 3iraA1 MET 56 HG3 -0.31 0.09 0.10 -0.04 2.56 2.40 3iraA1 MET 56 HE3 0.01 0.04 -0.05 -0.04 2.10 2.06 3iraA1 ALA 57 H 0.22 0.56 -0.13 -0.55 8.40 8.51 3iraA1 ALA 57 HA 0.43 -0.07 0.55 -0.75 4.34 4.49 3iraA1 ALA 57 HB3 0.28 0.04 0.08 -0.04 1.41 1.77 3iraA1 HIS 58 H 0.21 0.62 -0.13 -0.55 8.41 8.57 3iraA1 HIS 58 HA 0.05 0.03 0.32 -0.75 4.63 4.27 3iraA1 HIS 58 HB2 0.01 -0.00 0.10 -0.04 3.26 3.34 3iraA1 HIS 58 HB3 0.03 0.10 0.19 -0.04 3.20 3.48 3iraA1 HIS 58 HD2 0.02 -0.03 -0.06 -0.04 6.97 6.85 3iraA1 HIS 58 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 3iraA1 GLU 59 H 0.08 0.44 -0.09 -0.55 8.60 8.48 3iraA1 GLU 59 HA -0.16 0.12 0.49 -0.75 4.29 3.99 3iraA1 GLU 59 HB2 0.07 0.02 0.11 -0.04 2.09 2.25 3iraA1 GLU 59 HB3 0.03 -0.15 0.04 -0.04 1.99 1.86 3iraA1 GLU 59 HG2 0.10 -0.01 0.02 -0.04 2.34 2.40 3iraA1 GLU 59 HG3 0.19 0.15 0.07 -0.04 2.34 2.71 3iraA1 SER 60 H -0.08 0.53 0.01 -0.55 8.46 8.36 3iraA1 SER 60 HA -0.06 0.12 1.00 -0.75 4.49 4.80 3iraA1 SER 60 HB2 -0.44 0.13 0.17 -0.04 3.95 3.77 3iraA1 SER 60 HB3 -0.20 -0.01 -0.04 -0.04 3.93 3.63 3iraA1 PHE 61 H -0.13 0.42 0.26 -0.55 8.34 8.33 3iraA1 PHE 61 HA 0.06 0.07 0.40 -0.75 4.62 4.39 3iraA1 PHE 61 HB2 0.30 0.01 0.17 -0.04 3.15 3.59 3iraA1 PHE 61 HB3 0.48 0.01 0.06 -0.04 3.06 3.57 3iraA1 PHE 61 HD2 0.21 0.00 -0.14 -0.04 7.28 7.32 3iraA1 PHE 61 HE2 0.14 -0.01 -0.13 -0.04 7.38 7.34 3iraA1 PHE 61 HZ 0.46 0.02 -0.13 -0.04 7.32 7.63 3iraA1 GLU 62 H 0.15 0.43 -0.13 -0.55 8.60 8.50 3iraA1 GLU 62 HA 0.12 0.11 0.74 -0.75 4.29 4.51 3iraA1 GLU 62 HB2 0.05 0.16 0.06 -0.04 2.09 2.32 3iraA1 GLU 62 HB3 0.05 -0.05 0.08 -0.04 1.99 2.03 3iraA1 GLU 62 HG2 0.10 0.01 -0.02 -0.04 2.34 2.39 3iraA1 GLU 62 HG3 0.16 -0.07 -0.11 -0.04 2.34 2.28 3iraA1 ASP 63 H 0.04 0.23 -0.61 -0.55 8.40 7.52 3iraA1 ASP 63 HA -0.01 0.06 0.47 -0.75 4.63 4.40 3iraA1 ASP 63 HB2 -0.03 0.25 0.06 -0.04 2.71 2.94 3iraA1 ASP 63 HB3 -0.01 0.14 0.25 -0.04 2.70 3.04 3iraA1 GLU 64 H -0.01 0.18 0.21 -0.55 8.60 8.43 3iraA1 GLU 64 HA -0.02 0.15 0.34 -0.75 4.29 4.00 3iraA1 GLU 64 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.11 3iraA1 GLU 64 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 3iraA1 GLU 64 HG2 0.00 0.08 0.11 -0.04 2.34 2.49 3iraA1 GLU 64 HG3 -0.00 -0.00 0.07 -0.04 2.34 2.36 3iraA1 GLU 65 H -0.02 0.06 -0.13 -0.55 8.60 7.97 3iraA1 GLU 65 HA -0.03 0.13 0.48 -0.75 4.29 4.11 3iraA1 GLU 65 HB2 -0.02 0.02 0.09 -0.04 2.09 2.14 3iraA1 GLU 65 HB3 -0.02 -0.04 0.10 -0.04 1.99 1.98 3iraA1 GLU 65 HG2 -0.03 0.02 -0.17 -0.04 2.34 2.12 3iraA1 GLU 65 HG3 -0.03 0.03 0.03 -0.04 2.34 2.33 3iraA1 VAL 66 H -0.03 0.08 -0.10 -0.55 8.24 7.65 3iraA1 VAL 66 HA -0.04 0.04 0.39 -0.75 4.13 3.77 3iraA1 VAL 66 HB -0.01 0.32 0.18 -0.04 2.12 2.56 3iraA1 VAL 66 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.67 3iraA1 VAL 66 HG23 -0.03 -0.04 0.06 -0.04 0.95 0.90 3iraA1 ALA 67 H -0.03 0.59 -0.22 -0.55 8.40 8.19 3iraA1 ALA 67 HA -0.12 -0.04 0.25 -0.75 4.34 3.67 3iraA1 ALA 67 HB3 -0.07 0.06 -0.19 -0.04 1.41 1.17 3iraA1 GLY 68 H -0.06 0.53 -0.22 -0.55 8.43 8.13 3iraA1 GLY 68 HA2 -0.08 0.03 0.44 -0.51 4.01 3.89 3iraA1 GLY 68 HA3 -0.06 0.05 0.32 -0.51 4.01 3.81 3iraA1 LEU 69 H -0.08 0.53 -0.14 -0.55 8.37 8.13 3iraA1 LEU 69 HA -0.12 0.02 0.43 -0.75 4.35 3.93 3iraA1 LEU 69 HB2 -0.09 0.11 0.12 -0.04 1.64 1.73 3iraA1 LEU 69 HB3 -0.12 -0.07 -0.02 -0.04 1.64 1.39 3iraA1 LEU 69 HG -0.06 0.09 0.07 -0.04 1.64 1.70 3iraA1 LEU 69 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.83 3iraA1 LEU 69 HD23 -0.06 -0.02 0.00 -0.04 0.89 0.77 3iraA1 MET 70 H -0.14 0.55 -0.15 -0.55 8.47 8.18 3iraA1 MET 70 HA -0.27 -0.02 0.34 -0.75 4.52 3.81 3iraA1 MET 70 HB2 -0.21 0.09 0.09 -0.04 2.15 2.08 3iraA1 MET 70 HB3 -0.21 -0.06 -0.09 -0.04 2.03 1.63 3iraA1 MET 70 HG2 -0.13 -0.05 -0.08 -0.04 2.63 2.33 3iraA1 MET 70 HG3 -0.11 0.10 -0.08 -0.04 2.56 2.43 3iraA1 MET 70 HE3 -0.75 -0.01 -0.15 -0.04 2.10 1.15 3iraA1 ASN 71 H -0.16 0.55 -0.20 -0.55 8.53 8.18 3iraA1 ASN 71 HA -0.14 0.09 0.49 -0.75 4.76 4.45 3iraA1 ASN 71 HB2 -0.11 0.07 0.17 -0.04 2.88 2.97 3iraA1 ASN 71 HB3 -0.10 -0.03 0.08 -0.04 2.79 2.70 3iraA1 ASN 71 HD21 -0.15 0.34 0.19 -0.04 7.03 7.37 3iraA1 ASN 71 HD22 -0.10 -0.05 -0.02 -0.04 7.74 7.52 3iraA1 GLU 72 H -0.15 0.38 -0.14 -0.55 8.60 8.15 3iraA1 GLU 72 HA -0.10 0.05 0.61 -0.75 4.29 4.09 3iraA1 GLU 72 HB2 -0.14 0.06 0.18 -0.04 2.09 2.16 3iraA1 GLU 72 HB3 -0.11 -0.04 0.01 -0.04 1.99 1.80 3iraA1 GLU 72 HG2 -0.07 -0.04 0.04 -0.04 2.34 2.22 3iraA1 GLU 72 HG3 -0.08 -0.01 0.01 -0.04 2.34 2.22 3iraA1 ALA 73 H -0.36 0.37 -0.19 -0.55 8.40 7.67 3iraA1 ALA 73 HA -0.33 0.05 0.33 -0.75 4.34 3.64 3iraA1 ALA 73 HB3 -1.00 -0.05 0.02 -0.04 1.41 0.33 3iraA1 PHE 74 H -0.25 0.52 -0.08 -0.55 8.34 7.97 3iraA1 PHE 74 HA -0.17 0.34 0.87 -0.75 4.62 4.91 3iraA1 PHE 74 HB2 -0.14 -0.02 -0.26 -0.04 3.15 2.68 3iraA1 PHE 74 HB3 -0.06 -0.05 -0.20 -0.04 3.06 2.70 3iraA1 PHE 74 HD2 -0.21 0.09 -0.23 -0.04 7.28 6.89 3iraA1 PHE 74 HE2 -0.09 -0.05 -0.16 -0.04 7.38 7.03 3iraA1 PHE 74 HZ 0.00 -0.06 -0.13 -0.04 7.32 7.10 3iraA1 VAL 75 H -0.00 0.54 0.23 -0.55 8.24 8.46 3iraA1 VAL 75 HA -0.07 0.17 0.78 -0.75 4.13 4.26 3iraA1 VAL 75 HB -0.21 -0.02 0.10 -0.04 2.12 1.95 3iraA1 VAL 75 HG13 -0.46 0.01 -0.09 -0.04 0.97 0.39 3iraA1 VAL 75 HG23 -0.16 0.01 -0.12 -0.04 0.95 0.64 3iraA1 SER 76 H 0.01 0.27 0.03 -0.55 8.46 8.21 3iraA1 SER 76 HA 0.11 0.26 0.92 -0.75 4.49 5.03 3iraA1 SER 76 HB2 -0.37 -0.02 -0.15 -0.04 3.95 3.37 3iraA1 SER 76 HB3 -0.44 -0.02 -0.13 -0.04 3.93 3.30 3iraA1 ILE 77 H 0.33 0.77 0.36 -0.55 8.25 9.16 3iraA1 ILE 77 HA 0.29 0.30 1.00 -0.75 4.18 5.01 3iraA1 ILE 77 HB 0.10 -0.04 0.02 -0.04 1.89 1.93 3iraA1 ILE 77 HG12 -0.12 0.06 -0.26 -0.04 1.49 1.13 3iraA1 ILE 77 HG13 -0.19 0.04 -0.45 -0.04 1.21 0.57 3iraA1 ILE 77 HG23 0.24 -0.03 -0.41 -0.04 0.93 0.69 3iraA1 ILE 77 HD13 -0.69 -0.04 -0.14 -0.04 0.88 -0.03 3iraA1 LYS 78 H 0.08 0.59 0.26 -0.55 8.42 8.80 3iraA1 LYS 78 HA -0.37 0.29 1.05 -0.75 4.32 4.53 3iraA1 LYS 78 HB2 -1.37 0.03 -0.03 -0.04 1.87 0.46 3iraA1 LYS 78 HB3 -0.47 -0.06 0.00 -0.04 1.79 1.22 3iraA1 LYS 78 HG2 -1.11 -0.02 -0.14 -0.04 1.46 0.15 3iraA1 LYS 78 HG3 -0.47 -0.01 -0.14 -0.04 1.46 0.79 3iraA1 LYS 78 HD2 -1.14 0.09 0.03 -0.04 1.69 0.63 3iraA1 LYS 78 HD3 -2.39 0.03 -0.08 -0.04 1.68 -0.81 3iraA1 LYS 78 HE2 -0.50 0.00 -0.12 -0.04 2.99 2.33 3iraA1 LYS 78 HE3 -1.34 -0.01 -0.14 -0.04 2.99 1.45 3iraA1 VAL 79 H -0.05 0.75 0.37 -0.55 8.24 8.77 3iraA1 VAL 79 HA 0.06 0.07 0.86 -0.75 4.13 4.37 3iraA1 VAL 79 HB 0.05 0.08 -0.01 -0.04 2.12 2.21 3iraA1 VAL 79 HG13 -0.02 -0.04 -0.20 -0.04 0.97 0.68 3iraA1 VAL 79 HG23 0.16 0.01 -0.16 -0.04 0.95 0.92 3iraA1 ASP 80 H 0.06 0.20 0.17 -0.55 8.40 8.28 3iraA1 ASP 80 HA -0.01 0.29 0.92 -0.75 4.63 5.07 3iraA1 ASP 80 HB2 0.24 0.05 0.05 -0.04 2.71 3.02 3iraA1 ASP 80 HB3 0.07 0.02 0.22 -0.04 2.70 2.97 3iraA1 ARG 81 H -0.11 0.88 0.30 -0.55 8.46 8.98 3iraA1 ARG 81 HA -0.05 0.08 0.24 -0.75 4.34 3.86 3iraA1 ARG 81 HB2 -0.09 0.05 0.01 -0.04 1.90 1.83 3iraA1 ARG 81 HB3 -0.30 -0.07 0.01 -0.04 1.80 1.40 3iraA1 ARG 81 HG2 -0.11 -0.01 -0.02 -0.04 1.67 1.48 3iraA1 ARG 81 HG3 -0.13 0.04 -0.07 -0.04 1.67 1.46 3iraA1 ARG 81 HD2 -0.65 -0.07 -0.19 -0.04 3.22 2.27 3iraA1 ARG 81 HD3 -0.37 0.04 -0.18 -0.04 3.22 2.67 3iraA1 GLU 82 H -0.13 0.01 -0.18 -0.55 8.60 7.76 3iraA1 GLU 82 HA -0.14 0.15 0.35 -0.75 4.29 3.89 3iraA1 GLU 82 HB2 -0.06 -0.09 0.07 -0.04 2.09 1.97 3iraA1 GLU 82 HB3 -0.07 0.10 0.08 -0.04 1.99 2.06 3iraA1 GLU 82 HG2 -0.20 0.11 0.01 -0.04 2.34 2.22 3iraA1 GLU 82 HG3 -0.21 -0.12 0.05 -0.04 2.34 2.01 3iraA1 GLU 83 H -0.03 0.17 -0.32 -0.55 8.60 7.87 3iraA1 GLU 83 HA -0.02 0.20 0.80 -0.75 4.29 4.52 3iraA1 GLU 83 HB2 0.01 -0.02 0.15 -0.04 2.09 2.19 3iraA1 GLU 83 HB3 0.01 0.04 0.08 -0.04 1.99 2.09 3iraA1 GLU 83 HG2 0.01 0.10 -0.07 -0.04 2.34 2.33 3iraA1 GLU 83 HG3 0.02 -0.15 0.01 -0.04 2.34 2.18 3iraA1 ARG 84 H -0.04 0.42 -0.01 -0.55 8.46 8.27 3iraA1 ARG 84 HA -0.06 0.27 1.02 -0.75 4.34 4.82 3iraA1 ARG 84 HB2 -0.09 -0.01 0.15 -0.04 1.90 1.92 3iraA1 ARG 84 HB3 -0.18 -0.13 0.19 -0.04 1.80 1.64 3iraA1 ARG 84 HG2 -0.00 -0.06 -0.15 -0.04 1.67 1.41 3iraA1 ARG 84 HG3 -0.07 0.00 0.02 -0.04 1.67 1.59 3iraA1 ARG 84 HD2 -0.02 0.30 0.03 -0.04 3.22 3.48 3iraA1 ARG 84 HD3 0.02 0.02 -0.01 -0.04 3.22 3.22 3iraA1 PRO 85 HA -0.04 0.04 0.45 -0.51 4.44 4.38 3iraA1 PRO 85 HB2 -0.05 0.02 -0.02 -0.04 2.28 2.19 3iraA1 PRO 85 HB3 -0.07 0.09 0.07 -0.04 2.02 2.07 3iraA1 PRO 85 HG2 -0.05 -0.03 0.04 -0.04 2.03 1.96 3iraA1 PRO 85 HG3 -0.05 0.10 0.01 -0.04 2.03 2.05 3iraA1 PRO 85 HD2 -0.05 0.23 -0.05 -0.04 3.68 3.77 3iraA1 PRO 85 HD3 -0.06 0.21 -0.52 -0.04 3.65 3.25 3iraA1 ASP 86 H -0.06 0.18 -0.21 -0.55 8.40 7.76 3iraA1 ASP 86 HA -0.06 0.12 0.49 -0.75 4.63 4.42 3iraA1 ASP 86 HB2 -0.07 0.07 0.03 -0.04 2.71 2.69 3iraA1 ASP 86 HB3 -0.05 0.05 0.08 -0.04 2.70 2.74 3iraA1 ILE 87 H -0.15 0.17 -0.23 -0.55 8.25 7.49 3iraA1 ILE 87 HA -0.24 0.10 0.33 -0.75 4.18 3.62 3iraA1 ILE 87 HB -0.28 0.10 0.12 -0.04 1.89 1.79 3iraA1 ILE 87 HG12 -0.81 0.06 -0.01 -0.04 1.49 0.69 3iraA1 ILE 87 HG13 -0.40 -0.07 0.02 -0.04 1.21 0.72 3iraA1 ILE 87 HG23 -0.37 0.00 -0.15 -0.04 0.93 0.38 3iraA1 ILE 87 HD13 -1.22 0.00 0.00 -0.04 0.88 -0.38 3iraA1 ASP 88 H -0.04 0.42 -0.14 -0.55 8.40 8.08 3iraA1 ASP 88 HA 0.13 0.02 0.38 -0.75 4.63 4.40 3iraA1 ASP 88 HB2 0.08 -0.06 0.06 -0.04 2.71 2.74 3iraA1 ASP 88 HB3 0.05 0.16 0.15 -0.04 2.70 3.02 3iraA1 ASN 89 H -0.02 0.53 -0.22 -0.55 8.53 8.28 3iraA1 ASN 89 HA 0.01 0.01 0.37 -0.75 4.76 4.40 3iraA1 ASN 89 HB2 -0.04 0.09 0.15 -0.04 2.88 3.03 3iraA1 ASN 89 HB3 -0.03 -0.01 0.01 -0.04 2.79 2.71 3iraA1 ASN 89 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.88 3iraA1 ASN 89 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.62 3iraA1 ILE 90 H -0.14 0.48 -0.11 -0.55 8.25 7.93 3iraA1 ILE 90 HA -0.20 0.04 0.49 -0.75 4.18 3.76 3iraA1 ILE 90 HB -0.48 0.07 0.18 -0.04 1.89 1.61 3iraA1 ILE 90 HG12 -0.17 -0.01 0.04 -0.04 1.49 1.31 3iraA1 ILE 90 HG13 -0.16 0.03 0.10 -0.04 1.21 1.14 3iraA1 ILE 90 HG23 -0.64 -0.00 -0.09 -0.04 0.93 0.15 3iraA1 ILE 90 HD13 -0.15 -0.03 -0.09 -0.04 0.88 0.56 3iraA1 TYR 91 H -0.15 0.51 -0.15 -0.55 8.29 7.94 3iraA1 TYR 91 HA -0.04 0.09 0.50 -0.75 4.56 4.35 3iraA1 TYR 91 HB2 -0.03 0.04 0.05 -0.04 3.06 3.07 3iraA1 TYR 91 HB3 -0.04 -0.02 0.00 -0.04 2.98 2.88 3iraA1 TYR 91 HD2 -0.07 0.07 -0.01 -0.04 7.15 7.09 3iraA1 TYR 91 HE2 -0.09 0.01 -0.04 -0.04 6.85 6.69 3iraA1 MET 92 H -0.00 0.62 -0.08 -0.55 8.47 8.46 3iraA1 MET 92 HA -0.13 0.00 0.50 -0.75 4.52 4.14 3iraA1 MET 92 HB2 -0.07 0.01 0.08 -0.04 2.15 2.14 3iraA1 MET 92 HB3 -0.04 0.08 0.10 -0.04 2.03 2.13 3iraA1 MET 92 HG2 -0.16 -0.02 -0.07 -0.04 2.63 2.33 3iraA1 MET 92 HG3 -0.14 0.03 -0.19 -0.04 2.56 2.21 3iraA1 MET 92 HE3 -1.30 0.05 -0.09 -0.04 2.10 0.72 3iraA1 THR 93 H -0.08 0.49 -0.27 -0.55 8.28 7.87 3iraA1 THR 93 HA -0.06 0.00 0.40 -0.75 4.39 3.98 3iraA1 THR 93 HB -0.09 0.19 0.18 -0.04 4.32 4.55 3iraA1 THR 93 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.07 3iraA1 VAL 94 H -0.07 0.37 -0.13 -0.55 8.24 7.86 3iraA1 VAL 94 HA -0.02 0.05 0.36 -0.75 4.13 3.76 3iraA1 VAL 94 HB 0.08 0.08 0.18 -0.04 2.12 2.42 3iraA1 VAL 94 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 3iraA1 VAL 94 HG23 -0.03 0.06 0.06 -0.04 0.95 1.00 3iraA1 CYS 95 H -0.04 0.48 -0.23 -0.55 8.50 8.16 3iraA1 CYS 95 HA -0.09 -0.02 0.39 -0.75 4.58 4.11 3iraA1 CYS 95 HB2 -0.09 0.01 0.13 -0.04 2.97 2.98 3iraA1 CYS 95 HB3 -0.12 0.06 0.23 -0.04 2.97 3.10 3iraA1 GLN 96 H -0.09 0.59 -0.10 -0.55 8.47 8.32 3iraA1 GLN 96 HA -0.08 0.03 0.42 -0.75 4.36 3.97 3iraA1 GLN 96 HB2 -0.07 0.13 0.11 -0.04 2.15 2.29 3iraA1 GLN 96 HB3 -0.06 -0.04 -0.09 -0.04 2.02 1.79 3iraA1 GLN 96 HG2 -0.09 -0.10 -0.26 -0.04 2.40 1.91 3iraA1 GLN 96 HG3 -0.12 0.04 -0.13 -0.04 2.39 2.14 3iraA1 GLN 96 HE21 -0.07 -0.04 -0.11 -0.04 6.97 6.71 3iraA1 GLN 96 HE22 -0.10 -0.05 -0.13 -0.04 7.69 7.37 3iraA1 ILE 97 H -0.05 0.49 -0.22 -0.55 8.25 7.92 3iraA1 ILE 97 HA -0.03 -0.01 0.39 -0.75 4.18 3.77 3iraA1 ILE 97 HB -0.03 0.08 0.17 -0.04 1.89 2.07 3iraA1 ILE 97 HG12 -0.02 -0.05 0.02 -0.04 1.49 1.39 3iraA1 ILE 97 HG13 -0.04 0.05 0.01 -0.04 1.21 1.19 3iraA1 ILE 97 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 3iraA1 ILE 97 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.71 3iraA1 ILE 98 H -0.05 0.48 -0.11 -0.55 8.25 8.02 3iraA1 ILE 98 HA -0.04 0.07 0.41 -0.75 4.18 3.87 3iraA1 ILE 98 HB -0.10 0.02 0.11 -0.04 1.89 1.88 3iraA1 ILE 98 HG12 -0.02 0.04 -0.16 -0.04 1.49 1.31 3iraA1 ILE 98 HG13 -0.03 0.06 -0.02 -0.04 1.21 1.18 3iraA1 ILE 98 HG23 -0.12 -0.05 -0.15 -0.04 0.93 0.57 3iraA1 ILE 98 HD13 -0.03 -0.03 -0.26 -0.04 0.88 0.52 3iraA1 LEU 99 H -0.09 0.77 0.10 -0.55 8.37 8.61 3iraA1 LEU 99 HA -0.09 0.11 0.51 -0.75 4.35 4.14 3iraA1 LEU 99 HB2 -0.10 0.25 0.09 -0.04 1.64 1.83 3iraA1 LEU 99 HB3 -0.10 -0.09 0.00 -0.04 1.64 1.42 3iraA1 LEU 99 HG -0.17 -0.03 -0.03 -0.04 1.64 1.38 3iraA1 LEU 99 HD13 -0.15 -0.01 -0.20 -0.04 0.93 0.53 3iraA1 LEU 99 HD23 -0.18 0.03 -0.07 -0.04 0.89 0.63 3iraA1 GLY 100 H -0.06 0.40 -0.15 -0.55 8.43 8.07 3iraA1 GLY 100 HA2 -0.04 0.11 0.35 -0.51 4.01 3.91 3iraA1 GLY 100 HA3 -0.04 0.03 0.54 -0.51 4.01 4.03 3iraA1 ARG 101 H -0.08 0.26 -0.24 -0.55 8.46 7.84 3iraA1 ARG 101 HA -0.07 0.07 0.45 -0.75 4.34 4.04 3iraA1 ARG 101 HB2 -0.07 -0.08 0.11 -0.04 1.90 1.82 3iraA1 ARG 101 HB3 -0.05 0.14 -0.15 -0.04 1.80 1.70 3iraA1 ARG 101 HG2 -0.07 0.05 -0.31 -0.04 1.67 1.30 3iraA1 ARG 101 HG3 -0.09 -0.05 -0.44 -0.04 1.67 1.05 3iraA1 ARG 101 HD2 -0.06 -0.06 -0.09 -0.04 3.22 2.98 3iraA1 ARG 101 HD3 -0.05 0.05 -0.10 -0.04 3.22 3.08 3iraA1 GLY 102 H -0.12 0.30 0.18 -0.55 8.43 8.24 3iraA1 GLY 102 HA2 -0.19 0.15 0.58 -0.51 4.01 4.04 3iraA1 GLY 102 HA3 -0.23 0.03 0.21 -0.51 4.01 3.52 3iraA1 GLY 103 H -0.47 0.34 0.18 -0.55 8.43 7.93 3iraA1 GLY 103 HA2 -0.65 -0.01 0.24 -0.51 4.01 3.08 3iraA1 GLY 103 HA3 -0.17 0.12 0.55 -0.51 4.01 4.00 3iraA1 TRP 104 H 0.35 0.15 0.14 -0.55 7.97 8.06 3iraA1 TRP 104 HA 0.10 0.21 0.60 -0.75 4.62 4.79 3iraA1 TRP 104 HB2 0.17 -0.05 0.05 -0.04 3.23 3.35 3iraA1 TRP 104 HB3 0.08 -0.02 0.09 -0.04 3.23 3.33 3iraA1 TRP 104 HD1 0.11 0.09 -0.09 -0.04 7.22 7.29 3iraA1 TRP 104 HE1 0.05 0.01 -0.11 -0.04 10.20 10.10 3iraA1 TRP 104 HE3 0.18 -0.02 -0.00 -0.04 7.59 7.71 3iraA1 TRP 104 HZ2 -0.02 0.03 -0.11 -0.04 7.44 7.30 3iraA1 TRP 104 HZ3 0.05 0.05 -0.05 -0.04 7.13 7.15 3iraA1 TRP 104 HH2 -0.02 0.05 -0.08 -0.04 7.19 7.10 3iraA1 PRO 105 HA 0.39 0.13 0.50 -0.51 4.44 4.95 3iraA1 PRO 105 HB2 0.30 0.12 -0.16 -0.04 2.28 2.50 3iraA1 PRO 105 HB3 0.30 -0.08 0.05 -0.04 2.02 2.24 3iraA1 PRO 105 HG2 0.26 0.16 -0.31 -0.04 2.03 2.09 3iraA1 PRO 105 HG3 0.34 0.07 -0.05 -0.04 2.03 2.34 3iraA1 PRO 105 HD2 0.38 0.06 -0.01 -0.04 3.68 4.06 3iraA1 PRO 105 HD3 0.40 -0.12 -0.18 -0.04 3.65 3.71 3iraA1 LEU 106 H 0.27 0.49 0.36 -0.55 8.37 8.95 3iraA1 LEU 106 HA -0.03 0.29 0.97 -0.75 4.35 4.83 3iraA1 LEU 106 HB2 -0.02 -0.06 0.15 -0.04 1.64 1.67 3iraA1 LEU 106 HB3 0.10 -0.14 0.22 -0.04 1.64 1.77 3iraA1 LEU 106 HG -0.02 0.03 -0.14 -0.04 1.64 1.46 3iraA1 LEU 106 HD13 -0.21 0.08 0.09 -0.04 0.93 0.84 3iraA1 LEU 106 HD23 -0.06 -0.04 -0.10 -0.04 0.89 0.65 3iraA1 ASN 107 H -0.03 0.92 0.37 -0.55 8.53 9.25 3iraA1 ASN 107 HA -0.18 0.37 1.12 -0.75 4.76 5.32 3iraA1 ASN 107 HB2 0.01 0.04 0.04 -0.04 2.88 2.93 3iraA1 ASN 107 HB3 -0.31 -0.02 -0.10 -0.04 2.79 2.31 3iraA1 ASN 107 HD21 0.25 -0.18 -0.28 -0.04 7.03 6.78 3iraA1 ASN 107 HD22 0.13 0.46 -0.30 -0.04 7.74 7.99 3iraA1 ILE 108 H -0.41 0.67 0.33 -0.55 8.25 8.30 3iraA1 ILE 108 HA -0.20 0.27 1.09 -0.75 4.18 4.60 3iraA1 ILE 108 HB -0.31 -0.08 0.08 -0.04 1.89 1.55 3iraA1 ILE 108 HG12 -0.12 -0.08 -0.35 -0.04 1.49 0.89 3iraA1 ILE 108 HG13 -0.08 -0.05 -0.08 -0.04 1.21 0.96 3iraA1 ILE 108 HG23 -0.10 0.01 -0.11 -0.04 0.93 0.69 3iraA1 ILE 108 HD13 -0.04 0.04 -0.05 -0.04 0.88 0.80 3iraA1 ILE 109 H -0.24 0.58 0.28 -0.55 8.25 8.32 3iraA1 ILE 109 HA -0.45 0.42 1.10 -0.75 4.18 4.50 3iraA1 ILE 109 HB -0.55 -0.10 0.07 -0.04 1.89 1.27 3iraA1 ILE 109 HG12 -0.55 0.04 -0.15 -0.04 1.49 0.79 3iraA1 ILE 109 HG13 -0.24 -0.06 -0.27 -0.04 1.21 0.60 3iraA1 ILE 109 HG23 -0.41 0.02 -0.18 -0.04 0.93 0.32 3iraA1 ILE 109 HD13 -0.22 0.00 -0.17 -0.04 0.88 0.45 3iraA1 MET 110 H -0.24 0.71 0.30 -0.55 8.47 8.70 3iraA1 MET 110 HA -0.04 0.14 0.94 -0.75 4.52 4.80 3iraA1 MET 110 HB2 0.14 -0.04 -0.57 -0.04 2.15 1.63 3iraA1 MET 110 HB3 -0.01 -0.05 -0.44 -0.04 2.03 1.49 3iraA1 MET 110 HG2 0.01 0.03 -0.08 -0.04 2.63 2.56 3iraA1 MET 110 HG3 0.20 0.20 -0.24 -0.04 2.56 2.68 3iraA1 MET 110 HE3 -0.25 -0.01 -0.19 -0.04 2.10 1.61 3iraA1 THR 111 H 0.37 0.64 0.18 -0.55 8.28 8.92 3iraA1 THR 111 HA 0.38 0.20 0.53 -0.75 4.39 4.74 3iraA1 THR 111 HB 0.25 -0.32 0.15 -0.04 4.32 4.37 3iraA1 THR 111 HG23 0.23 -0.09 -0.05 -0.04 1.22 1.27 3iraA1 PRO 112 HA 0.22 0.09 0.55 -0.51 4.44 4.79 3iraA1 PRO 112 HB2 0.18 -0.03 -0.00 -0.04 2.28 2.38 3iraA1 PRO 112 HB3 0.14 0.02 -0.04 -0.04 2.02 2.09 3iraA1 PRO 112 HG2 0.28 0.07 -0.06 -0.04 2.03 2.28 3iraA1 PRO 112 HG3 0.13 0.34 -0.10 -0.04 2.03 2.36 3iraA1 PRO 112 HD2 0.48 0.04 0.13 -0.04 3.68 4.28 3iraA1 PRO 112 HD3 0.22 0.19 0.01 -0.04 3.65 4.03 3iraA1 GLY 113 H 0.17 0.10 -0.31 -0.55 8.43 7.84 3iraA1 GLY 113 HA2 0.03 0.14 0.57 -0.51 4.01 4.23 3iraA1 GLY 113 HA3 0.07 0.01 0.26 -0.51 4.01 3.85 3iraA1 LYS 114 H 0.14 0.51 -0.69 -0.55 8.42 7.83 3iraA1 LYS 114 HA 0.16 0.07 0.15 -0.75 4.32 3.94 3iraA1 LYS 114 HB2 -0.00 0.17 -0.02 -0.04 1.87 1.98 3iraA1 LYS 114 HB3 0.12 -0.07 0.10 -0.04 1.79 1.90 3iraA1 LYS 114 HG2 -1.02 -0.01 -0.09 -0.04 1.46 0.29 3iraA1 LYS 114 HG3 -0.46 0.03 -0.37 -0.04 1.46 0.63 3iraA1 LYS 114 HD2 -0.17 0.04 -0.10 -0.04 1.69 1.42 3iraA1 LYS 114 HD3 -0.04 -0.05 -0.06 -0.04 1.68 1.50 3iraA1 LYS 114 HE2 -0.33 -0.07 -0.06 -0.04 2.99 2.49 3iraA1 LYS 114 HE3 -1.99 -0.01 -0.06 -0.04 2.99 0.89 3iraA1 LYS 115 H 0.17 -0.02 -0.23 -0.55 8.42 7.78 3iraA1 LYS 115 HA 0.14 0.28 0.91 -0.75 4.32 4.89 3iraA1 LYS 115 HB2 0.16 -0.17 0.04 -0.04 1.87 1.86 3iraA1 LYS 115 HB3 0.13 0.28 -0.03 -0.04 1.79 2.13 3iraA1 LYS 115 HG2 0.08 0.09 -0.14 -0.04 1.46 1.45 3iraA1 LYS 115 HG3 0.09 -0.03 -0.27 -0.04 1.46 1.21 3iraA1 LYS 115 HD2 0.07 -0.07 -0.13 -0.04 1.69 1.52 3iraA1 LYS 115 HD3 0.06 0.11 -0.05 -0.04 1.68 1.76 3iraA1 LYS 115 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 3iraA1 LYS 115 HE3 0.06 -0.04 -0.05 -0.04 2.99 2.91 3iraA1 PRO 116 HA 0.04 0.07 0.57 -0.51 4.44 4.61 3iraA1 PRO 116 HB2 0.06 0.03 -0.03 -0.04 2.28 2.29 3iraA1 PRO 116 HB3 0.08 -0.02 0.01 -0.04 2.02 2.05 3iraA1 PRO 116 HG2 0.10 0.06 0.12 -0.04 2.03 2.27 3iraA1 PRO 116 HG3 0.21 -0.00 0.06 -0.04 2.03 2.26 3iraA1 PRO 116 HD2 0.12 0.14 0.31 -0.04 3.68 4.22 3iraA1 PRO 116 HD3 0.20 0.37 0.17 -0.04 3.65 4.35 3iraA1 PHE 117 H -0.30 0.54 0.44 -0.55 8.34 8.47 3iraA1 PHE 117 HA 0.08 0.21 0.54 -0.75 4.62 4.69 3iraA1 PHE 117 HB2 0.13 -0.13 0.13 -0.04 3.15 3.24 3iraA1 PHE 117 HB3 0.11 0.07 -0.09 -0.04 3.06 3.12 3iraA1 PHE 117 HD2 0.18 -0.00 -0.14 -0.04 7.28 7.27 3iraA1 PHE 117 HE2 0.14 -0.02 -0.31 -0.04 7.38 7.15 3iraA1 PHE 117 HZ 0.05 0.05 -0.18 -0.04 7.32 7.20 3iraA1 PHE 118 H -0.21 0.33 0.34 -0.55 8.34 8.25 3iraA1 PHE 118 HA -0.03 0.11 0.63 -0.75 4.62 4.58 3iraA1 PHE 118 HB2 -0.04 0.05 -0.21 -0.04 3.15 2.91 3iraA1 PHE 118 HB3 -0.31 -0.08 0.03 -0.04 3.06 2.65 3iraA1 PHE 118 HD2 -0.03 -0.05 -0.25 -0.04 7.28 6.91 3iraA1 PHE 118 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.22 3iraA1 PHE 118 HZ 0.02 -0.02 -0.08 -0.04 7.32 7.20 3iraA1 ALA 119 H -0.88 0.30 0.20 -0.55 8.40 7.48 3iraA1 ALA 119 HA -0.18 0.28 1.02 -0.75 4.34 4.70 3iraA1 ALA 119 HB3 -0.18 -0.00 -0.01 -0.04 1.41 1.18 3iraA1 GLY 120 H -0.12 0.76 0.42 -0.55 8.43 8.95 3iraA1 GLY 120 HA2 -0.13 0.07 0.47 -0.51 4.01 3.91 3iraA1 GLY 120 HA3 0.00 0.05 0.30 -0.51 4.01 3.86 3iraA1 THR 121 H -0.03 0.15 -0.03 -0.55 8.28 7.82 3iraA1 THR 121 HA 0.00 0.43 0.62 -0.75 4.39 4.69 3iraA1 THR 121 HB -0.03 -0.08 -0.06 -0.04 4.32 4.11 3iraA1 THR 121 HG23 -0.12 0.01 -0.27 -0.04 1.22 0.81 3iraA1 TYR 122 H 0.14 0.05 -0.04 -0.55 8.29 7.89 3iraA1 TYR 122 HA 0.11 0.00 0.47 -0.75 4.56 4.39 3iraA1 TYR 122 HB2 0.03 -0.03 0.10 -0.04 3.06 3.12 3iraA1 TYR 122 HB3 -0.19 0.00 0.06 -0.04 2.98 2.81 3iraA1 TYR 122 HD2 0.08 0.05 -0.09 -0.04 7.15 7.16 3iraA1 TYR 122 HE2 0.15 -0.05 -0.17 -0.04 6.85 6.75 3iraA1 ILE 123 H -0.50 0.15 0.09 -0.55 8.25 7.44 3iraA1 ILE 123 HA -0.18 0.25 0.71 -0.75 4.18 4.20 3iraA1 ILE 123 HB -0.06 -0.10 0.03 -0.04 1.89 1.72 3iraA1 ILE 123 HG12 0.05 0.06 -0.14 -0.04 1.49 1.42 3iraA1 ILE 123 HG13 0.01 0.14 -0.57 -0.04 1.21 0.75 3iraA1 ILE 123 HG23 -0.00 0.07 -0.16 -0.04 0.93 0.80 3iraA1 ILE 123 HD13 0.21 -0.03 -0.18 -0.04 0.88 0.84 3iraA1 PRO 124 HA -0.11 0.05 0.48 -0.51 4.44 4.35 3iraA1 PRO 124 HB2 0.09 -0.04 0.02 -0.04 2.28 2.31 3iraA1 PRO 124 HB3 0.24 0.01 0.04 -0.04 2.02 2.27 3iraA1 PRO 124 HG2 0.02 0.03 -0.27 -0.04 2.03 1.76 3iraA1 PRO 124 HG3 0.07 0.08 -0.07 -0.04 2.03 2.06 3iraA1 PRO 124 HD2 -0.05 0.30 0.09 -0.04 3.68 3.98 3iraA1 PRO 124 HD3 -0.03 0.16 0.01 -0.04 3.65 3.75 3iraA1 LYS 125 H 0.03 0.15 0.14 -0.55 8.42 8.18 3iraA1 LYS 125 HA -0.04 0.03 0.42 -0.75 4.32 3.98 3iraA1 LYS 125 HB2 -0.02 0.10 0.03 -0.04 1.87 1.94 3iraA1 LYS 125 HB3 0.01 -0.02 0.15 -0.04 1.79 1.88 3iraA1 LYS 125 HG2 -0.01 -0.09 -0.15 -0.04 1.46 1.17 3iraA1 LYS 125 HG3 -0.03 0.02 0.08 -0.04 1.46 1.49 3iraA1 LYS 125 HD2 -0.01 0.11 0.08 -0.04 1.69 1.83 3iraA1 LYS 125 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 3iraA1 LYS 125 HE2 -0.01 -0.07 0.02 -0.04 2.99 2.89 3iraA1 LYS 125 HE3 -0.02 0.04 0.10 -0.04 2.99 3.07 3iraA1 ASN 126 H 0.03 0.11 -0.01 -0.55 8.53 8.11 3iraA1 ASN 126 HA 0.01 0.08 0.89 -0.75 4.76 4.98 3iraA1 ASN 126 HB2 0.04 -0.00 0.03 -0.04 2.88 2.90 3iraA1 ASN 126 HB3 0.03 0.13 -0.04 -0.04 2.79 2.87 3iraA1 ASN 126 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 3iraA1 ASN 126 HD22 0.03 -0.00 0.00 -0.04 7.74 7.73 3iraA1 THR 127 H 0.02 0.07 0.14 -0.55 8.28 7.96 3iraA1 THR 127 HA 0.03 0.18 0.28 -0.75 4.39 4.12 3iraA1 THR 127 HB 0.02 -0.00 0.12 -0.04 4.32 4.42 3iraA1 THR 127 HG23 0.01 0.02 -0.17 -0.04 1.22 1.05 3iraA1 ARG 128 H 0.04 0.78 0.26 -0.55 8.46 8.99 3iraA1 ARG 128 HA 0.08 0.12 0.79 -0.75 4.34 4.58 3iraA1 ARG 128 HB2 0.08 0.09 -0.04 -0.04 1.90 1.99 3iraA1 ARG 128 HB3 0.11 -0.08 0.10 -0.04 1.80 1.88 3iraA1 ARG 128 HG2 0.08 -0.04 -0.05 -0.04 1.67 1.62 3iraA1 ARG 128 HG3 0.07 0.14 -0.30 -0.04 1.67 1.53 3iraA1 ARG 128 HD2 0.09 0.05 -0.05 -0.04 3.22 3.26 3iraA1 ARG 128 HD3 0.09 -0.01 -0.03 -0.04 3.22 3.23 3iraA1 PHE 129 H 0.21 0.10 0.10 -0.55 8.34 8.19 3iraA1 PHE 129 HA 0.02 0.03 0.41 -0.75 4.62 4.32 3iraA1 PHE 129 HB2 0.02 -0.00 0.12 -0.04 3.15 3.24 3iraA1 PHE 129 HB3 0.02 -0.01 0.13 -0.04 3.06 3.16 3iraA1 PHE 129 HD2 0.01 -0.01 -0.11 -0.04 7.28 7.13 3iraA1 PHE 129 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 3iraA1 PHE 129 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 3iraA1 ASN 130 H -0.43 0.18 0.21 -0.55 8.53 7.94 3iraA1 ASN 130 HA -0.28 0.09 0.36 -0.75 4.76 4.18 3iraA1 ASN 130 HB2 -0.93 -0.08 -0.12 -0.04 2.88 1.71 3iraA1 ASN 130 HB3 -0.03 0.14 -0.09 -0.04 2.79 2.77 3iraA1 ASN 130 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.03 3iraA1 ASN 130 HD22 0.06 -0.01 0.03 -0.04 7.74 7.78 3iraA1 GLN 131 H -0.03 0.55 -0.42 -0.55 8.47 8.02 3iraA1 GLN 131 HA 0.01 0.08 0.56 -0.75 4.36 4.25 3iraA1 GLN 131 HB2 0.04 0.12 -0.21 -0.04 2.15 2.06 3iraA1 GLN 131 HB3 0.05 -0.13 -0.05 -0.04 2.02 1.85 3iraA1 GLN 131 HG2 0.03 0.06 -0.18 -0.04 2.40 2.28 3iraA1 GLN 131 HG3 0.02 0.03 0.04 -0.04 2.39 2.44 3iraA1 GLN 131 HE21 0.06 -0.09 -0.05 -0.04 6.97 6.84 3iraA1 GLN 131 HE22 0.03 0.11 -0.01 -0.04 7.69 7.78 3iraA1 ILE 132 H 0.02 0.17 0.01 -0.55 8.25 7.90 3iraA1 ILE 132 HA 0.02 -0.04 0.41 -0.75 4.18 3.82 3iraA1 ILE 132 HB 0.04 0.08 0.03 -0.04 1.89 1.99 3iraA1 ILE 132 HG12 0.03 0.12 -0.09 -0.04 1.49 1.51 3iraA1 ILE 132 HG13 0.02 -0.10 0.03 -0.04 1.21 1.12 3iraA1 ILE 132 HG23 0.10 0.01 -0.16 -0.04 0.93 0.84 3iraA1 ILE 132 HD13 0.03 0.02 -0.17 -0.04 0.88 0.72 3iraA1 GLY 133 H 0.02 -0.01 0.09 -0.55 8.43 7.98 3iraA1 GLY 133 HA2 -0.00 0.38 0.55 -0.51 4.01 4.42 3iraA1 GLY 133 HA3 0.01 -0.11 -0.28 -0.51 4.01 3.11 3iraA1 MET 134 H -0.03 0.62 0.19 -0.55 8.47 8.70 3iraA1 MET 134 HA 0.02 0.03 0.31 -0.75 4.52 4.12 3iraA1 MET 134 HB2 -0.04 -0.01 0.14 -0.04 2.15 2.19 3iraA1 MET 134 HB3 -0.02 -0.01 -0.02 -0.04 2.03 1.94 3iraA1 MET 134 HG2 -0.05 0.13 -0.14 -0.04 2.63 2.53 3iraA1 MET 134 HG3 -0.08 -0.03 -0.08 -0.04 2.56 2.32 3iraA1 MET 134 HE3 -0.05 -0.00 -0.12 -0.04 2.10 1.89 3iraA1 LEU 135 H -0.01 0.57 0.03 -0.55 8.37 8.40 3iraA1 LEU 135 HA -0.02 0.05 0.28 -0.75 4.35 3.91 3iraA1 LEU 135 HB2 -0.00 -0.02 0.14 -0.04 1.64 1.72 3iraA1 LEU 135 HB3 -0.01 0.02 0.05 -0.04 1.64 1.66 3iraA1 LEU 135 HG -0.02 0.01 0.06 -0.04 1.64 1.65 3iraA1 LEU 135 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3iraA1 LEU 135 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 3iraA1 GLU 136 H 0.00 0.11 -0.40 -0.55 8.60 7.76 3iraA1 GLU 136 HA -0.00 0.14 0.59 -0.75 4.29 4.26 3iraA1 GLU 136 HB2 0.01 -0.10 0.04 -0.04 2.09 1.99 3iraA1 GLU 136 HB3 0.01 0.05 0.07 -0.04 1.99 2.07 3iraA1 GLU 136 HG2 0.01 0.04 -0.11 -0.04 2.34 2.24 3iraA1 GLU 136 HG3 0.00 0.03 0.02 -0.04 2.34 2.36 3iraA1 LEU 137 H 0.01 0.44 -0.02 -0.55 8.37 8.25 3iraA1 LEU 137 HA -0.01 0.02 0.25 -0.75 4.35 3.86 3iraA1 LEU 137 HB2 0.02 0.10 -0.12 -0.04 1.64 1.60 3iraA1 LEU 137 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 3iraA1 LEU 137 HG -0.03 -0.01 -0.26 -0.04 1.64 1.31 3iraA1 LEU 137 HD13 -0.33 -0.02 -0.08 -0.04 0.93 0.45 3iraA1 LEU 137 HD23 0.10 0.00 -0.20 -0.04 0.89 0.75 3iraA1 VAL 138 H 0.01 0.47 -0.10 -0.55 8.24 8.07 3iraA1 VAL 138 HA 0.10 0.01 0.28 -0.75 4.13 3.76 3iraA1 VAL 138 HB -0.06 0.09 -0.01 -0.04 2.12 2.10 3iraA1 VAL 138 HG13 -0.30 -0.01 -0.34 -0.04 0.97 0.28 3iraA1 VAL 138 HG23 0.09 0.01 -0.04 -0.04 0.95 0.96 3iraA1 PRO 139 HA -0.06 0.09 0.53 -0.51 4.44 4.48 3iraA1 PRO 139 HB2 -0.02 0.04 -0.02 -0.04 2.28 2.24 3iraA1 PRO 139 HB3 -0.03 0.01 0.08 -0.04 2.02 2.03 3iraA1 PRO 139 HG2 -0.02 0.10 0.14 -0.04 2.03 2.21 3iraA1 PRO 139 HG3 -0.04 -0.01 0.08 -0.04 2.03 2.02 3iraA1 PRO 139 HD2 -0.02 0.02 -0.49 -0.04 3.68 3.15 3iraA1 PRO 139 HD3 -0.05 0.07 0.01 -0.04 3.65 3.64 3iraA1 ARG 140 H -0.01 0.44 -0.30 -0.55 8.46 8.04 3iraA1 ARG 140 HA 0.02 -0.01 0.36 -0.75 4.34 3.96 3iraA1 ARG 140 HB2 0.00 0.28 0.19 -0.04 1.90 2.33 3iraA1 ARG 140 HB3 0.00 0.02 -0.04 -0.04 1.80 1.75 3iraA1 ARG 140 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.61 3iraA1 ARG 140 HG3 0.03 -0.07 0.02 -0.04 1.67 1.61 3iraA1 ARG 140 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 3iraA1 ARG 140 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 3iraA1 ILE 141 H 0.02 0.63 -0.12 -0.55 8.25 8.22 3iraA1 ILE 141 HA 0.11 -0.02 0.42 -0.75 4.18 3.94 3iraA1 ILE 141 HB 0.17 0.11 0.08 -0.04 1.89 2.21 3iraA1 ILE 141 HG12 -0.14 0.12 -0.02 -0.04 1.49 1.42 3iraA1 ILE 141 HG13 -0.22 -0.05 -0.12 -0.04 1.21 0.78 3iraA1 ILE 141 HG23 0.32 -0.01 -0.16 -0.04 0.93 1.04 3iraA1 ILE 141 HD13 -0.13 -0.02 -0.09 -0.04 0.88 0.60 3iraA1 LYS 142 H -0.00 0.50 -0.20 -0.55 8.42 8.16 3iraA1 LYS 142 HA 0.06 0.07 0.33 -0.75 4.32 4.02 3iraA1 LYS 142 HB2 -0.15 0.08 0.13 -0.04 1.87 1.88 3iraA1 LYS 142 HB3 -0.03 0.06 0.15 -0.04 1.79 1.93 3iraA1 LYS 142 HG2 0.01 -0.06 -0.10 -0.04 1.46 1.27 3iraA1 LYS 142 HG3 -0.07 0.09 0.04 -0.04 1.46 1.48 3iraA1 LYS 142 HD2 -0.16 0.01 -0.11 -0.04 1.69 1.39 3iraA1 LYS 142 HD3 -0.07 -0.06 -0.03 -0.04 1.68 1.48 3iraA1 LYS 142 HE2 -0.06 0.16 -0.11 -0.04 2.99 2.93 3iraA1 LYS 142 HE3 -0.07 -0.06 -0.07 -0.04 2.99 2.75 3iraA1 GLU 143 H 0.05 0.53 -0.21 -0.55 8.60 8.42 3iraA1 GLU 143 HA 0.06 0.03 0.42 -0.75 4.29 4.05 3iraA1 GLU 143 HB2 0.02 0.05 0.11 -0.04 2.09 2.23 3iraA1 GLU 143 HB3 0.04 0.13 0.15 -0.04 1.99 2.27 3iraA1 GLU 143 HG2 0.03 -0.04 -0.18 -0.04 2.34 2.10 3iraA1 GLU 143 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 3iraA1 ILE 144 H 0.10 0.61 -0.11 -0.55 8.25 8.30 3iraA1 ILE 144 HA 0.06 -0.03 0.40 -0.75 4.18 3.86 3iraA1 ILE 144 HB 0.15 0.12 0.15 -0.04 1.89 2.27 3iraA1 ILE 144 HG12 0.06 -0.08 0.01 -0.04 1.49 1.44 3iraA1 ILE 144 HG13 0.07 0.17 0.07 -0.04 1.21 1.48 3iraA1 ILE 144 HG23 0.08 -0.03 -0.12 -0.04 0.93 0.82 3iraA1 ILE 144 HD13 0.09 -0.02 -0.10 -0.04 0.88 0.80 3iraA1 TRP 145 H 0.32 0.66 -0.17 -0.55 7.97 8.24 3iraA1 TRP 145 HA 0.04 -0.08 0.26 -0.75 4.62 4.08 3iraA1 TRP 145 HB2 0.13 -0.03 0.08 -0.04 3.23 3.37 3iraA1 TRP 145 HB3 0.07 0.21 0.16 -0.04 3.23 3.63 3iraA1 TRP 145 HD1 0.03 0.03 -0.05 -0.04 7.22 7.19 3iraA1 TRP 145 HE1 0.03 0.58 0.14 -0.04 10.20 10.91 3iraA1 TRP 145 HE3 -0.11 -0.05 -0.04 -0.04 7.59 7.35 3iraA1 TRP 145 HZ2 0.15 0.03 -0.27 -0.04 7.44 7.31 3iraA1 TRP 145 HZ3 -0.10 -0.08 -0.09 -0.04 7.13 6.81 3iraA1 TRP 145 HH2 0.16 -0.12 -0.05 -0.04 7.19 7.14 3iraA1 GLU 146 H 0.19 0.40 -0.26 -0.55 8.60 8.39 3iraA1 GLU 146 HA -0.08 0.10 0.56 -0.75 4.29 4.12 3iraA1 GLU 146 HB2 0.07 0.04 0.18 -0.04 2.09 2.34 3iraA1 GLU 146 HB3 0.02 -0.09 0.04 -0.04 1.99 1.92 3iraA1 GLU 146 HG2 0.12 -0.01 0.04 -0.04 2.34 2.45 3iraA1 GLU 146 HG3 0.26 0.12 0.07 -0.04 2.34 2.75 3iraA1 GLN 147 H 0.04 0.66 0.02 -0.55 8.47 8.64 3iraA1 GLN 147 HA -0.02 0.19 1.04 -0.75 4.36 4.81 3iraA1 GLN 147 HB2 0.02 0.14 0.10 -0.04 2.15 2.36 3iraA1 GLN 147 HB3 0.00 -0.09 0.10 -0.04 2.02 2.00 3iraA1 GLN 147 HG2 -0.01 -0.03 -0.00 -0.04 2.40 2.32 3iraA1 GLN 147 HG3 0.00 -0.03 -0.29 -0.04 2.39 2.04 3iraA1 GLN 147 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 3iraA1 GLN 147 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 3iraA1 GLN 148 H 0.00 0.92 0.06 -0.55 8.47 8.91 3iraA1 GLN 148 HA -0.03 0.11 0.81 -0.75 4.36 4.50 3iraA1 GLN 148 HB2 0.00 0.06 0.18 -0.04 2.15 2.36 3iraA1 GLN 148 HB3 -0.02 -0.16 0.20 -0.04 2.02 2.00 3iraA1 GLN 148 HG2 -0.01 0.11 -0.06 -0.04 2.40 2.40 3iraA1 GLN 148 HG3 0.01 -0.00 -0.30 -0.04 2.39 2.05 3iraA1 GLN 148 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.93 3iraA1 GLN 148 HE22 -0.00 -0.03 0.03 -0.04 7.69 7.64 3iraA1 HIS 149 H -0.02 0.26 -0.25 -0.55 8.41 7.85 3iraA1 HIS 149 HA -0.37 0.14 0.28 -0.75 4.63 3.93 3iraA1 HIS 149 HB2 -0.38 0.33 0.12 -0.04 3.26 3.29 3iraA1 HIS 149 HB3 -0.26 -0.10 0.09 -0.04 3.20 2.89 3iraA1 HIS 149 HD2 -0.26 -0.06 -0.09 -0.04 6.97 6.52 3iraA1 HIS 149 HE1 -1.57 0.00 -0.00 -0.04 7.75 6.14 3iraA1 GLU 150 H -0.07 0.14 -0.13 -0.55 8.60 7.98 3iraA1 GLU 150 HA -0.18 0.08 0.39 -0.75 4.29 3.82 3iraA1 GLU 150 HB2 -0.05 0.04 0.09 -0.04 2.09 2.12 3iraA1 GLU 150 HB3 -0.06 0.02 0.01 -0.04 1.99 1.92 3iraA1 GLU 150 HG2 -0.04 0.03 0.01 -0.04 2.34 2.29 3iraA1 GLU 150 HG3 -0.06 -0.02 0.01 -0.04 2.34 2.23 3iraA1 GLU 151 H -0.09 0.13 -0.32 -0.55 8.60 7.77 3iraA1 GLU 151 HA -0.06 0.01 0.41 -0.75 4.29 3.90 3iraA1 GLU 151 HB2 -0.04 -0.04 0.10 -0.04 2.09 2.08 3iraA1 GLU 151 HB3 -0.04 0.14 0.07 -0.04 1.99 2.12 3iraA1 GLU 151 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.33 3iraA1 GLU 151 HG3 -0.01 -0.06 -0.02 -0.04 2.34 2.21 3iraA1 VAL 152 H -0.20 0.51 -0.17 -0.55 8.24 7.83 3iraA1 VAL 152 HA -0.21 -0.04 0.33 -0.75 4.13 3.46 3iraA1 VAL 152 HB -0.47 0.18 0.16 -0.04 2.12 1.95 3iraA1 VAL 152 HG13 -0.79 -0.02 -0.13 -0.04 0.97 -0.00 3iraA1 VAL 152 HG23 -0.10 0.05 -0.12 -0.04 0.95 0.73 3iraA1 LEU 153 H -0.38 0.61 -0.01 -0.55 8.37 8.04 3iraA1 LEU 153 HA -0.13 0.00 0.32 -0.75 4.35 3.79 3iraA1 LEU 153 HB2 -0.21 0.06 0.13 -0.04 1.64 1.58 3iraA1 LEU 153 HB3 -0.12 -0.04 0.02 -0.04 1.64 1.47 3iraA1 LEU 153 HG -0.83 0.19 0.04 -0.04 1.64 1.00 3iraA1 LEU 153 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 3iraA1 LEU 153 HD23 -0.19 -0.02 -0.01 -0.04 0.89 0.63 3iraA1 ASP 154 H -0.10 0.57 -0.17 -0.55 8.40 8.15 3iraA1 ASP 154 HA -0.03 0.03 0.50 -0.75 4.63 4.37 3iraA1 ASP 154 HB2 -0.04 0.03 0.11 -0.04 2.71 2.76 3iraA1 ASP 154 HB3 -0.04 0.06 0.16 -0.04 2.70 2.84 3iraA1 SER 155 H -0.03 0.66 -0.05 -0.55 8.46 8.49 3iraA1 SER 155 HA 0.03 -0.08 0.47 -0.75 4.49 4.15 3iraA1 SER 155 HB2 0.04 -0.13 0.12 -0.04 3.95 3.93 3iraA1 SER 155 HB3 0.02 0.20 0.23 -0.04 3.93 4.35 3iraA1 ALA 156 H 0.03 0.59 -0.09 -0.55 8.40 8.39 3iraA1 ALA 156 HA 0.17 0.29 0.33 -0.75 4.34 4.38 3iraA1 ALA 156 HB3 0.16 -0.03 -0.02 -0.04 1.41 1.48 3iraA1 GLU 157 H 0.03 0.51 -0.17 -0.55 8.60 8.42 3iraA1 GLU 157 HA 0.04 0.02 0.52 -0.75 4.29 4.11 3iraA1 GLU 157 HB2 0.01 0.08 0.17 -0.04 2.09 2.31 3iraA1 GLU 157 HB3 0.01 0.06 0.13 -0.04 1.99 2.15 3iraA1 GLU 157 HG2 0.00 -0.06 0.01 -0.04 2.34 2.25 3iraA1 GLU 157 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.29 3iraA1 LYS 158 H 0.03 0.37 -0.24 -0.55 8.42 8.02 3iraA1 LYS 158 HA 0.02 0.20 0.99 -0.75 4.32 4.77 3iraA1 LYS 158 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 3iraA1 LYS 158 HB3 0.01 -0.05 0.14 -0.04 1.79 1.85 3iraA1 LYS 158 HG2 0.01 0.01 -0.21 -0.04 1.46 1.23 3iraA1 LYS 158 HG3 0.01 0.27 0.04 -0.04 1.46 1.73 3iraA1 LYS 158 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 3iraA1 LYS 158 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 3iraA1 LYS 158 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 3iraA1 LYS 158 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.87 3iraA1 ILE 159 H 0.05 0.27 -0.24 -0.55 8.25 7.78 3iraA1 ILE 159 HA 0.06 0.15 0.39 -0.75 4.18 4.03 3iraA1 ILE 159 HB 0.04 0.02 0.02 -0.04 1.89 1.93 3iraA1 ILE 159 HG12 0.01 -0.05 0.07 -0.04 1.49 1.47 3iraA1 ILE 159 HG13 0.03 0.06 0.01 -0.04 1.21 1.27 3iraA1 ILE 159 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.75 3iraA1 ILE 159 HD13 0.02 -0.02 0.03 -0.04 0.88 0.88 3iraA1 THR 160 H 0.05 0.29 0.01 -0.55 8.28 8.08 3iraA1 THR 160 HA 0.02 0.20 0.63 -0.75 4.39 4.49 3iraA1 THR 160 HB 0.02 -0.09 0.14 -0.04 4.32 4.36 3iraA1 THR 160 HG23 0.02 0.03 -0.05 -0.04 1.22 1.18 3iraA1 SER 161 H 0.02 0.17 0.15 -0.55 8.46 8.26 3iraA1 SER 161 HA 0.03 0.21 0.76 -0.75 4.49 4.74 3iraA1 SER 161 HB2 0.01 0.00 0.12 -0.04 3.95 4.03 3iraA1 SER 161 HB3 0.00 -0.05 0.19 -0.04 3.93 4.04 3iraA1 THR 162 H 0.05 0.15 -0.22 -0.55 8.28 7.72 3iraA1 THR 162 HA 0.04 0.09 0.30 -0.75 4.39 4.07 3iraA1 THR 162 HB 0.03 0.03 0.03 -0.04 4.32 4.37 3iraA1 THR 162 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 3iraA1 ILE 163 H 0.13 0.18 -0.12 -0.55 8.25 7.89 3iraA1 ILE 163 HA 0.14 0.07 0.52 -0.75 4.18 4.16 3iraA1 ILE 163 HB 0.37 0.31 0.10 -0.04 1.89 2.62 3iraA1 ILE 163 HG12 0.14 -0.05 0.04 -0.04 1.49 1.58 3iraA1 ILE 163 HG13 0.14 0.05 -0.01 -0.04 1.21 1.34 3iraA1 ILE 163 HG23 0.35 -0.01 -0.10 -0.04 0.93 1.12 3iraA1 ILE 163 HD13 0.03 -0.01 -0.25 -0.04 0.88 0.62 3iraA1 GLN 164 H 0.16 0.14 -0.15 -0.55 8.47 8.08 3iraA1 GLN 164 HA 0.21 0.02 0.49 -0.75 4.36 4.33 3iraA1 GLN 164 HB2 -0.03 0.02 0.16 -0.04 2.15 2.26 3iraA1 GLN 164 HB3 -0.00 0.13 0.16 -0.04 2.02 2.27 3iraA1 GLN 164 HG2 -0.14 0.11 -0.01 -0.04 2.40 2.32 3iraA1 GLN 164 HG3 -0.10 -0.03 0.00 -0.04 2.39 2.22 3iraA1 GLN 164 HE21 -1.23 0.29 0.18 -0.04 6.97 6.17 3iraA1 GLN 164 HE22 -0.34 -0.04 0.07 -0.04 7.69 7.34 3iraA1 GLU 165 H 0.06 0.61 -0.17 -0.55 8.60 8.56 3iraA1 GLU 165 HA 0.04 0.02 0.37 -0.75 4.29 3.96 3iraA1 GLU 165 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 3iraA1 GLU 165 HB3 0.03 -0.04 0.00 -0.04 1.99 1.93 3iraA1 GLU 165 HG2 0.02 0.10 0.05 -0.04 2.34 2.47 3iraA1 GLU 165 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.25 3iraA1 MET 166 H 0.08 0.55 -0.02 -0.55 8.47 8.54 3iraA1 MET 166 HA 0.05 -0.00 0.48 -0.75 4.52 4.29 3iraA1 MET 166 HB2 0.10 0.11 0.14 -0.04 2.15 2.46 3iraA1 MET 166 HB3 0.06 -0.04 -0.02 -0.04 2.03 1.99 3iraA1 MET 166 HG2 0.04 -0.06 0.06 -0.04 2.63 2.63 3iraA1 MET 166 HG3 0.06 0.35 0.15 -0.04 2.56 3.09 3iraA1 MET 166 HE3 0.03 -0.01 -0.08 -0.04 2.10 2.00 3iraA1 ILE 167 H 0.15 0.55 -0.21 -0.55 8.25 8.19 3iraA1 ILE 167 HA 0.08 -0.00 0.41 -0.75 4.18 3.91 3iraA1 ILE 167 HB 0.36 0.17 0.16 -0.04 1.89 2.53 3iraA1 ILE 167 HG12 -0.10 -0.03 -0.05 -0.04 1.49 1.26 3iraA1 ILE 167 HG13 0.03 -0.04 -0.04 -0.04 1.21 1.12 3iraA1 ILE 167 HG23 0.19 -0.02 -0.16 -0.04 0.93 0.90 3iraA1 ILE 167 HD13 0.14 0.00 -0.08 -0.04 0.88 0.90 3iraA1 LYS 168 H 0.10 0.59 -0.01 -0.55 8.42 8.55 3iraA1 LYS 168 HA 0.03 -0.04 0.39 -0.75 4.32 3.95 3iraA1 LYS 168 HB2 0.03 0.07 0.12 -0.04 1.87 2.05 3iraA1 LYS 168 HB3 0.02 0.07 0.16 -0.04 1.79 2.01 3iraA1 LYS 168 HG2 -0.01 -0.01 -0.11 -0.04 1.46 1.28 3iraA1 LYS 168 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 3iraA1 LYS 168 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 3iraA1 LYS 168 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 3iraA1 LYS 168 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3iraA1 LYS 168 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3iraA1 GLU 169 H 0.03 0.61 -0.16 -0.55 8.60 8.53 3iraA1 GLU 169 HA -0.00 -0.01 0.43 -0.75 4.29 3.96 3iraA1 GLU 169 HB2 0.02 0.12 0.14 -0.04 2.09 2.33 3iraA1 GLU 169 HB3 0.01 -0.06 -0.05 -0.04 1.99 1.86 3iraA1 GLU 169 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 3iraA1 GLU 169 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 3iraA1 SER 170 H 0.03 0.43 -0.23 -0.55 8.46 8.15 3iraA1 SER 170 HA 0.02 -0.05 0.36 -0.75 4.49 4.06 3iraA1 SER 170 HB2 0.03 0.39 0.15 -0.04 3.95 4.48 3iraA1 SER 170 HB3 0.02 -0.13 -0.08 -0.04 3.93 3.70 3iraA1 SER 171 H -0.00 0.31 -0.42 -0.55 8.46 7.80 3iraA1 SER 171 HA -0.04 0.11 0.02 -0.75 4.49 3.83 3iraA1 SER 171 HB2 -0.00 0.09 0.44 -0.04 3.95 4.43 3iraA1 SER 171 HB3 -0.02 -0.13 0.09 -0.04 3.93 3.83