============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 5 0.840 59.983 -1.510 18.629 -99.200 -91.000 TYR 14 0.840 55.310 10.953 21.175 -99.200 -91.000 TYR 22 0.840 50.281 3.092 41.944 -99.200 -91.000 HIS 23 0.900 53.189 3.786 34.039 -99.200 -91.000 PHE 24 1.000 47.882 6.938 37.713 -99.200 -91.000 TRP 34 1.040 47.161 22.912 28.883 -99.200 -91.000 TRP6 34 1.020 45.208 22.519 30.126 -99.200 -91.000 HIS 40 0.900 40.882 3.735 31.228 -99.200 -91.000 TYR 42 0.840 40.090 12.519 38.478 -99.200 -91.000 PHE 64 1.000 60.472 12.217 38.772 -99.200 -91.000 HIS 73 0.900 34.115 14.962 26.417 -99.200 -91.000 TYR 76 0.840 35.067 8.201 31.565 -99.200 -91.000 TRP 121 1.040 57.703 2.869 31.044 -99.200 -91.000 TRP6 121 1.020 57.125 5.095 30.500 -99.200 -91.000 TYR 131 0.840 52.498 -4.503 35.397 -99.200 -91.000 TYR 152 0.840 36.635 -5.557 20.981 -99.200 -91.000 PHE 161 1.000 42.309 4.598 16.518 -99.200 -91.000 TYR 165 0.840 50.016 -6.353 14.366 -99.200 -91.000 TRP 193 1.040 37.369 -0.005 25.075 -99.200 -91.000 TRP6 193 1.020 36.300 -1.933 24.279 -99.200 -91.000 TYR 206 0.840 44.609 1.412 20.603 -99.200 -91.000 TYR 212 0.840 36.823 13.000 21.836 -99.200 -91.000 TRP 215 1.040 36.130 19.127 25.196 -99.200 -91.000 TRP6 215 1.020 37.718 17.894 26.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o2iA1 ILE 16 HA 0.01 -0.09 0.17 -0.75 4.18 3.52 1o2iA1 ILE 16 HB -0.07 -0.04 -0.14 -0.04 1.89 1.60 1o2iA1 ILE 16 HG12 -0.07 -0.04 -0.19 -0.04 1.49 1.15 1o2iA1 ILE 16 HG13 -0.14 0.07 -0.31 -0.04 1.21 0.79 1o2iA1 ILE 16 HG23 -0.05 -0.03 -0.44 -0.04 0.93 0.37 1o2iA1 ILE 16 HD13 -0.01 -0.03 -0.31 -0.04 0.88 0.48 1o2iA1 VAL 17 H 0.02 0.61 0.12 -0.55 8.24 8.44 1o2iA1 VAL 17 HA -0.01 0.22 0.80 -0.75 4.13 4.39 1o2iA1 VAL 17 HB 0.02 -0.15 -0.15 -0.04 2.12 1.81 1o2iA1 VAL 17 HG13 0.00 0.07 -0.22 -0.04 0.97 0.77 1o2iA1 VAL 17 HG23 0.00 -0.01 -0.67 -0.04 0.95 0.22 1o2iA1 GLY 18 H -0.00 0.20 0.18 -0.55 8.43 8.25 1o2iA1 GLY 18 HA2 -0.01 -0.02 0.40 -0.51 4.01 3.87 1o2iA1 GLY 18 HA3 -0.01 0.21 0.65 -0.51 4.01 4.34 1o2iA1 GLY 19 H -0.00 0.05 -0.37 -0.55 8.43 7.56 1o2iA1 GLY 19 HA2 0.08 0.10 0.74 -0.51 4.01 4.42 1o2iA1 GLY 19 HA3 -0.06 0.10 0.25 -0.51 4.01 3.80 1o2iA1 TYR 20 H -0.36 0.61 0.35 -0.55 8.29 8.34 1o2iA1 TYR 20 HA -0.02 0.16 0.80 -0.75 4.56 4.74 1o2iA1 TYR 20 HB2 -0.02 -0.01 0.07 -0.04 3.06 3.06 1o2iA1 TYR 20 HB3 -0.02 0.06 -0.11 -0.04 2.98 2.87 1o2iA1 TYR 20 HD2 -0.02 0.16 -0.22 -0.04 7.15 7.02 1o2iA1 TYR 20 HE2 -0.01 -0.02 -0.14 -0.04 6.85 6.64 1o2iA1 THR 21 H 0.12 0.13 0.12 -0.55 8.28 8.10 1o2iA1 THR 21 HA -0.07 0.18 0.56 -0.75 4.39 4.31 1o2iA1 THR 21 HB 0.06 0.00 0.12 -0.04 4.32 4.46 1o2iA1 THR 21 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 1o2iA1 CYS 22 H -0.15 0.51 0.28 -0.55 8.50 8.59 1o2iA1 CYS 22 HA -0.01 0.04 0.32 -0.75 4.58 4.17 1o2iA1 CYS 22 HB2 -0.13 -0.02 0.02 -0.04 2.97 2.80 1o2iA1 CYS 22 HB3 -0.10 -0.01 -0.08 -0.04 2.97 2.74 1o2iA1 GLY 23 H -0.02 0.02 -0.19 -0.55 8.43 7.69 1o2iA1 GLY 23 HA2 0.02 -0.04 0.26 -0.51 4.01 3.74 1o2iA1 GLY 23 HA3 0.02 0.26 0.73 -0.51 4.01 4.52 1o2iA1 ALA 24 H 0.02 0.12 0.09 -0.55 8.40 8.08 1o2iA1 ALA 24 HA 0.03 -0.06 0.40 -0.75 4.34 3.95 1o2iA1 ALA 24 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1o2iA1 ASN 25 H 0.02 0.13 0.16 -0.55 8.53 8.30 1o2iA1 ASN 25 HA -0.01 0.09 0.24 -0.75 4.76 4.32 1o2iA1 ASN 25 HB2 0.01 0.13 -0.03 -0.04 2.88 2.95 1o2iA1 ASN 25 HB3 0.01 0.03 0.21 -0.04 2.79 2.99 1o2iA1 ASN 25 HD21 0.04 0.23 -0.15 -0.04 7.03 7.12 1o2iA1 ASN 25 HD22 0.04 0.06 -0.07 -0.04 7.74 7.72 1o2iA1 THR 26 H -0.04 0.30 -0.34 -0.55 8.28 7.66 1o2iA1 THR 26 HA -0.01 0.15 0.49 -0.75 4.39 4.27 1o2iA1 THR 26 HB 0.00 -0.04 -0.00 -0.04 4.32 4.24 1o2iA1 THR 26 HG23 0.01 0.03 -0.28 -0.04 1.22 0.94 1o2iA1 VAL 27 H -0.12 0.03 -0.42 -0.55 8.24 7.19 1o2iA1 VAL 27 HA -0.31 0.21 0.77 -0.75 4.13 4.05 1o2iA1 VAL 27 HB -0.31 -0.01 0.16 -0.04 2.12 1.92 1o2iA1 VAL 27 HG13 -0.62 -0.02 -0.00 -0.04 0.97 0.28 1o2iA1 VAL 27 HG23 -0.16 0.01 -0.21 -0.04 0.95 0.55 1o2iA1 PRO 28 HA -0.06 0.18 0.25 -0.51 4.44 4.31 1o2iA1 PRO 28 HB2 0.04 -0.20 -0.29 -0.04 2.28 1.78 1o2iA1 PRO 28 HB3 0.00 0.20 -0.06 -0.04 2.02 2.12 1o2iA1 PRO 28 HG2 0.13 -0.01 -0.10 -0.04 2.03 2.01 1o2iA1 PRO 28 HG3 0.05 0.12 -0.03 -0.04 2.03 2.13 1o2iA1 PRO 28 HD2 -0.05 0.06 0.01 -0.04 3.68 3.66 1o2iA1 PRO 28 HD3 -0.04 0.24 -0.41 -0.04 3.65 3.39 1o2iA1 TYR 29 H -0.67 0.02 -0.54 -0.55 8.29 6.55 1o2iA1 TYR 29 HA 0.04 0.30 0.83 -0.75 4.56 4.98 1o2iA1 TYR 29 HB2 0.04 -0.12 0.21 -0.04 3.06 3.15 1o2iA1 TYR 29 HB3 0.03 0.15 -0.10 -0.04 2.98 3.02 1o2iA1 TYR 29 HD2 0.02 0.03 -0.20 -0.04 7.15 6.96 1o2iA1 TYR 29 HE2 0.00 0.01 -0.07 -0.04 6.85 6.76 1o2iA1 GLN 30 H -0.31 0.34 -0.14 -0.55 8.47 7.82 1o2iA1 GLN 30 HA 0.08 0.15 0.70 -0.75 4.36 4.54 1o2iA1 GLN 30 HB2 -0.26 -0.08 0.13 -0.04 2.15 1.91 1o2iA1 GLN 30 HB3 -0.15 0.12 0.21 -0.04 2.02 2.15 1o2iA1 GLN 30 HG2 -0.49 -0.08 -0.05 -0.04 2.40 1.74 1o2iA1 GLN 30 HG3 0.16 0.07 -0.28 -0.04 2.39 2.29 1o2iA1 GLN 30 HE21 0.06 -0.02 0.20 -0.04 6.97 7.16 1o2iA1 GLN 30 HE22 0.24 0.28 0.22 -0.04 7.69 8.39 1o2iA1 VAL 31 H 0.15 0.46 0.41 -0.55 8.24 8.72 1o2iA1 VAL 31 HA 0.17 0.26 0.97 -0.75 4.13 4.78 1o2iA1 VAL 31 HB 0.05 -0.01 -0.13 -0.04 2.12 1.99 1o2iA1 VAL 31 HG13 0.09 0.03 -0.36 -0.04 0.97 0.70 1o2iA1 VAL 31 HG23 0.04 -0.03 -0.41 -0.04 0.95 0.51 1o2iA1 SER 32 H 0.02 0.58 0.32 -0.55 8.46 8.83 1o2iA1 SER 32 HA 0.15 0.22 1.01 -0.75 4.49 5.13 1o2iA1 SER 32 HB2 -0.74 -0.00 -0.02 -0.04 3.95 3.15 1o2iA1 SER 32 HB3 -0.30 -0.02 0.14 -0.04 3.93 3.71 1o2iA1 LEU 33 H -0.37 0.67 0.37 -0.55 8.37 8.50 1o2iA1 LEU 33 HA -0.27 0.15 0.86 -0.75 4.35 4.34 1o2iA1 LEU 33 HB2 -1.17 -0.07 0.15 -0.04 1.64 0.51 1o2iA1 LEU 33 HB3 -0.64 0.01 -0.04 -0.04 1.64 0.93 1o2iA1 LEU 33 HG -0.23 0.11 -0.39 -0.04 1.64 1.09 1o2iA1 LEU 33 HD13 -0.13 -0.01 -0.16 -0.04 0.93 0.58 1o2iA1 LEU 33 HD23 -0.10 -0.02 -0.30 -0.04 0.89 0.44 1o2iA1 ASN 34 H -0.22 0.65 0.36 -0.55 8.53 8.77 1o2iA1 ASN 34 HA -0.26 0.32 1.09 -0.75 4.76 5.16 1o2iA1 ASN 34 HB2 -0.29 0.01 -0.29 -0.04 2.88 2.26 1o2iA1 ASN 34 HB3 -0.28 0.04 0.04 -0.04 2.79 2.55 1o2iA1 ASN 34 HD21 -0.23 0.04 -0.27 -0.04 7.03 6.53 1o2iA1 ASN 34 HD22 -0.17 0.01 -0.24 -0.04 7.74 7.30 1o2iA1 SER 37 H -0.32 0.44 0.18 -0.55 8.46 8.22 1o2iA1 SER 37 HA -0.12 0.24 0.79 -0.75 4.49 4.64 1o2iA1 SER 37 HB2 -0.21 -0.00 0.19 -0.04 3.95 3.89 1o2iA1 SER 37 HB3 -0.19 0.10 -0.05 -0.04 3.93 3.75 1o2iA1 GLY 38 H -0.16 0.13 -0.09 -0.55 8.43 7.76 1o2iA1 GLY 38 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.76 1o2iA1 GLY 38 HA3 0.04 0.20 0.79 -0.51 4.01 4.53 1o2iA1 TYR 39 H -0.32 0.06 -0.05 -0.55 8.29 7.43 1o2iA1 TYR 39 HA -0.05 0.08 0.36 -0.75 4.56 4.19 1o2iA1 TYR 39 HB2 -0.04 0.04 0.05 -0.04 3.06 3.07 1o2iA1 TYR 39 HB3 -0.04 0.12 0.01 -0.04 2.98 3.03 1o2iA1 TYR 39 HD2 -0.01 0.15 -0.43 -0.04 7.15 6.82 1o2iA1 TYR 39 HE2 -0.03 0.04 -0.10 -0.04 6.85 6.72 1o2iA1 HIS 40 H 0.11 0.16 0.13 -0.55 8.41 8.26 1o2iA1 HIS 40 HA -0.24 0.21 0.75 -0.75 4.63 4.60 1o2iA1 HIS 40 HB2 -0.30 -0.01 0.09 -0.04 3.26 3.00 1o2iA1 HIS 40 HB3 -0.10 0.01 0.17 -0.04 3.20 3.24 1o2iA1 HIS 40 HD2 0.08 -0.00 -0.22 -0.04 6.97 6.78 1o2iA1 HIS 40 HE1 0.24 0.01 -0.14 -0.04 7.75 7.82 1o2iA1 PHE 41 H -0.83 0.41 0.38 -0.55 8.34 7.75 1o2iA1 PHE 41 HA -0.06 0.16 0.90 -0.75 4.62 4.87 1o2iA1 PHE 41 HB2 0.02 -0.02 0.05 -0.04 3.15 3.15 1o2iA1 PHE 41 HB3 -0.06 -0.01 -0.17 -0.04 3.06 2.78 1o2iA1 PHE 41 HD2 -0.33 -0.04 -0.18 -0.04 7.28 6.69 1o2iA1 PHE 41 HE2 -0.21 0.11 -0.25 -0.04 7.38 6.99 1o2iA1 PHE 41 HZ -0.18 -0.05 -0.19 -0.04 7.32 6.86 1o2iA1 CYS 42 H -1.09 0.18 0.36 -0.55 8.50 7.41 1o2iA1 CYS 42 HA -0.10 0.10 0.49 -0.75 4.58 4.32 1o2iA1 CYS 42 HB2 -0.51 -0.09 -0.08 -0.04 2.97 2.25 1o2iA1 CYS 42 HB3 -0.15 0.13 0.07 -0.04 2.97 2.98 1o2iA1 GLY 43 H 0.03 0.69 0.21 -0.55 8.43 8.81 1o2iA1 GLY 43 HA2 0.20 0.23 0.96 -0.51 4.01 4.89 1o2iA1 GLY 43 HA3 0.17 -0.01 0.42 -0.51 4.01 4.09 1o2iA1 GLY 44 H 0.12 0.32 0.36 -0.55 8.43 8.68 1o2iA1 GLY 44 HA2 0.06 0.40 0.55 -0.51 4.01 4.51 1o2iA1 GLY 44 HA3 0.05 -0.05 0.28 -0.51 4.01 3.78 1o2iA1 SER 45 H 0.09 0.62 0.41 -0.55 8.46 9.04 1o2iA1 SER 45 HA 0.19 0.37 1.08 -0.75 4.49 5.37 1o2iA1 SER 45 HB2 0.09 -0.05 0.11 -0.04 3.95 4.05 1o2iA1 SER 45 HB3 0.11 0.03 -0.01 -0.04 3.93 4.02 1o2iA1 LEU 46 H 0.19 0.64 0.34 -0.55 8.37 8.99 1o2iA1 LEU 46 HA 0.11 0.13 0.80 -0.75 4.35 4.64 1o2iA1 LEU 46 HB2 0.11 0.03 0.05 -0.04 1.64 1.79 1o2iA1 LEU 46 HB3 0.14 0.07 0.20 -0.04 1.64 2.01 1o2iA1 LEU 46 HG 0.09 -0.04 -0.19 -0.04 1.64 1.46 1o2iA1 LEU 46 HD13 0.07 0.02 -0.09 -0.04 0.93 0.88 1o2iA1 LEU 46 HD23 0.08 -0.02 -0.33 -0.04 0.89 0.57 1o2iA1 ILE 47 H 0.13 0.54 0.42 -0.55 8.25 8.79 1o2iA1 ILE 47 HA 0.05 0.22 0.97 -0.75 4.18 4.66 1o2iA1 ILE 47 HB 0.03 -0.02 0.09 -0.04 1.89 1.95 1o2iA1 ILE 47 HG12 0.14 0.03 -0.17 -0.04 1.49 1.45 1o2iA1 ILE 47 HG13 0.13 -0.03 -0.13 -0.04 1.21 1.14 1o2iA1 ILE 47 HG23 0.05 0.02 -0.15 -0.04 0.93 0.81 1o2iA1 ILE 47 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 1o2iA1 ASN 48 H 0.13 0.40 0.29 -0.55 8.53 8.80 1o2iA1 ASN 48 HA 0.07 0.13 0.34 -0.75 4.76 4.55 1o2iA1 ASN 48 HB2 0.10 -0.05 0.19 -0.04 2.88 3.08 1o2iA1 ASN 48 HB3 0.07 0.20 0.08 -0.04 2.79 3.10 1o2iA1 ASN 48 HD21 0.14 0.04 -0.08 -0.04 7.03 7.09 1o2iA1 ASN 48 HD22 0.02 0.09 -0.09 -0.04 7.74 7.71 1o2iA1 SER 49 H 0.08 0.19 0.13 -0.55 8.46 8.31 1o2iA1 SER 49 HA 0.05 0.12 0.36 -0.75 4.49 4.27 1o2iA1 SER 49 HB2 0.03 0.05 0.16 -0.04 3.95 4.15 1o2iA1 SER 49 HB3 0.04 0.03 0.11 -0.04 3.93 4.07 1o2iA1 GLN 50 H 0.14 -0.03 -0.40 -0.55 8.47 7.63 1o2iA1 GLN 50 HA -0.08 0.27 0.98 -0.75 4.36 4.77 1o2iA1 GLN 50 HB2 0.02 -0.07 -0.09 -0.04 2.15 1.97 1o2iA1 GLN 50 HB3 -0.18 0.04 -0.03 -0.04 2.02 1.80 1o2iA1 GLN 50 HG2 -0.29 0.02 0.11 -0.04 2.40 2.20 1o2iA1 GLN 50 HG3 -0.10 0.06 -0.17 -0.04 2.39 2.13 1o2iA1 GLN 50 HE21 -0.06 -0.04 -0.07 -0.04 6.97 6.76 1o2iA1 GLN 50 HE22 -0.11 0.25 -0.30 -0.04 7.69 7.49 1o2iA1 TRP 51 H 0.22 0.08 0.00 -0.55 7.97 7.72 1o2iA1 TRP 51 HA 0.01 0.42 1.17 -0.75 4.62 5.47 1o2iA1 TRP 51 HB2 -0.00 -0.10 -0.00 -0.04 3.23 3.08 1o2iA1 TRP 51 HB3 -0.00 0.06 -0.01 -0.04 3.23 3.23 1o2iA1 TRP 51 HD1 -0.01 -0.16 -0.16 -0.04 7.22 6.85 1o2iA1 TRP 51 HE1 -0.02 0.05 -0.06 -0.04 10.20 10.12 1o2iA1 TRP 51 HE3 -0.02 -0.01 -0.19 -0.04 7.59 7.32 1o2iA1 TRP 51 HZ2 -0.04 0.09 0.01 -0.04 7.44 7.46 1o2iA1 TRP 51 HZ3 -0.03 -0.03 -0.25 -0.04 7.13 6.77 1o2iA1 TRP 51 HH2 -0.05 0.04 -0.10 -0.04 7.19 7.04 1o2iA1 VAL 52 H 0.23 0.61 0.40 -0.55 8.24 8.93 1o2iA1 VAL 52 HA 0.13 0.30 1.06 -0.75 4.13 4.87 1o2iA1 VAL 52 HB 0.07 -0.02 0.01 -0.04 2.12 2.13 1o2iA1 VAL 52 HG13 0.06 -0.01 -0.27 -0.04 0.97 0.72 1o2iA1 VAL 52 HG23 0.05 -0.01 -0.31 -0.04 0.95 0.64 1o2iA1 VAL 53 H 0.11 0.61 0.42 -0.55 8.24 8.83 1o2iA1 VAL 53 HA 0.13 0.27 1.14 -0.75 4.13 4.92 1o2iA1 VAL 53 HB 0.09 0.00 0.14 -0.04 2.12 2.31 1o2iA1 VAL 53 HB 0.09 0.00 0.14 -0.04 2.12 2.31 1o2iA1 VAL 53 HG13 0.09 0.00 -0.04 -0.04 0.97 0.98 1o2iA1 VAL 53 HG13 0.09 0.00 -0.04 -0.04 0.97 0.98 1o2iA1 VAL 53 HG23 0.08 -0.01 -0.05 -0.04 0.95 0.93 1o2iA1 VAL 53 HG23 0.08 -0.01 -0.05 -0.04 0.95 0.93 1o2iA1 SER 54 H 0.08 0.65 0.36 -0.55 8.46 9.01 1o2iA1 SER 54 HA 0.04 0.41 0.82 -0.75 4.49 5.00 1o2iA1 SER 54 HB2 0.02 0.00 -0.15 -0.04 3.95 3.79 1o2iA1 SER 54 HB3 0.03 -0.02 -0.12 -0.04 3.93 3.77 1o2iA1 ALA 55 H -0.05 0.23 0.20 -0.55 8.40 8.24 1o2iA1 ALA 55 HA -0.05 0.27 0.67 -0.75 4.34 4.47 1o2iA1 ALA 55 HB3 -0.14 0.02 0.07 -0.04 1.41 1.32 1o2iA1 ALA 56 H -0.16 0.14 -0.40 -0.55 8.40 7.44 1o2iA1 ALA 56 HA -0.15 0.10 0.22 -0.75 4.34 3.75 1o2iA1 ALA 56 HB3 -0.81 0.07 0.08 -0.04 1.41 0.72 1o2iA1 HIS 57 H -0.11 0.06 -0.25 -0.55 8.41 7.56 1o2iA1 HIS 57 HA 0.03 0.14 0.42 -0.75 4.63 4.45 1o2iA1 HIS 57 HB2 0.12 0.06 0.12 -0.04 3.26 3.52 1o2iA1 HIS 57 HB3 0.15 -0.04 0.05 -0.04 3.20 3.31 1o2iA1 HIS 57 HD2 0.08 0.03 -0.12 -0.04 6.97 6.92 1o2iA1 HIS 57 HE1 0.08 0.22 0.18 -0.04 7.75 8.19 1o2iA1 CYS 58 H -0.14 0.32 -0.75 -0.55 8.50 7.38 1o2iA1 CYS 58 HA 0.08 0.16 0.56 -0.75 4.58 4.62 1o2iA1 CYS 58 HB2 -0.04 0.13 -0.02 -0.04 2.97 2.99 1o2iA1 CYS 58 HB3 0.12 -0.02 0.00 -0.04 2.97 3.03 1o2iA1 TYR 59 H 0.11 0.29 -0.44 -0.55 8.29 7.69 1o2iA1 TYR 59 HA 0.03 -0.04 0.31 -0.75 4.56 4.10 1o2iA1 TYR 59 HB2 -0.03 -0.05 0.06 -0.04 3.06 3.00 1o2iA1 TYR 59 HB3 -0.01 0.03 0.07 -0.04 2.98 3.03 1o2iA1 TYR 59 HD2 0.02 -0.03 -0.21 -0.04 7.15 6.88 1o2iA1 TYR 59 HE2 0.01 -0.03 -0.11 -0.04 6.85 6.68 1o2iA1 LYS 60 H -0.81 0.28 0.21 -0.55 8.42 7.54 1o2iA1 LYS 60 HA -0.44 0.04 0.37 -0.75 4.32 3.53 1o2iA1 LYS 60 HB2 -0.30 -0.07 0.11 -0.04 1.87 1.57 1o2iA1 LYS 60 HB3 -0.36 0.15 -0.24 -0.04 1.79 1.30 1o2iA1 LYS 60 HG2 -0.49 0.01 -0.22 -0.04 1.46 0.73 1o2iA1 LYS 60 HG3 -0.33 0.09 -0.54 -0.04 1.46 0.64 1o2iA1 LYS 60 HD2 -0.84 -0.05 -0.17 -0.04 1.69 0.59 1o2iA1 LYS 60 HD3 -0.40 0.02 -0.06 -0.04 1.68 1.20 1o2iA1 LYS 60 HE2 -0.49 0.01 -0.10 -0.04 2.99 2.38 1o2iA1 LYS 60 HE3 -1.68 0.02 -0.15 -0.04 2.99 1.14 1o2iA1 SER 61 H -0.21 0.14 0.12 -0.55 8.46 7.96 1o2iA1 SER 61 HA -0.18 0.15 0.81 -0.75 4.49 4.51 1o2iA1 SER 61 HB2 -0.04 -0.01 0.10 -0.04 3.95 3.95 1o2iA1 SER 61 HB3 -0.02 0.02 0.03 -0.04 3.93 3.92 1o2iA1 GLY 62 H -0.07 0.12 0.15 -0.55 8.43 8.08 1o2iA1 GLY 62 HA2 -0.06 0.01 0.32 -0.51 4.01 3.77 1o2iA1 GLY 62 HA3 -0.08 0.11 0.53 -0.51 4.01 4.06 1o2iA1 ILE 63 H -0.07 0.02 -0.03 -0.55 8.25 7.63 1o2iA1 ILE 63 HA 0.00 0.27 0.74 -0.75 4.18 4.43 1o2iA1 ILE 63 HB -0.04 -0.09 0.02 -0.04 1.89 1.75 1o2iA1 ILE 63 HG12 0.17 0.06 -0.27 -0.04 1.49 1.41 1o2iA1 ILE 63 HG13 -0.10 0.03 -0.36 -0.04 1.21 0.74 1o2iA1 ILE 63 HG23 -0.03 -0.03 -0.27 -0.04 0.93 0.56 1o2iA1 ILE 63 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 1o2iA1 GLN 64 H -0.07 0.64 0.35 -0.55 8.47 8.84 1o2iA1 GLN 64 HA -0.07 0.09 0.90 -0.75 4.36 4.53 1o2iA1 GLN 64 HB2 -0.10 0.00 -0.05 -0.04 2.15 1.97 1o2iA1 GLN 64 HB3 -0.18 0.01 0.11 -0.04 2.02 1.93 1o2iA1 GLN 64 HG2 -0.17 0.06 -0.34 -0.04 2.40 1.91 1o2iA1 GLN 64 HG3 -0.05 -0.04 -0.26 -0.04 2.39 1.99 1o2iA1 GLN 64 HE21 0.06 -0.00 -0.10 -0.04 6.97 6.88 1o2iA1 GLN 64 HE22 0.03 -0.00 -0.16 -0.04 7.69 7.51 1o2iA1 VAL 65 H -0.06 0.76 0.27 -0.55 8.24 8.66 1o2iA1 VAL 65 HA -0.11 0.19 0.85 -0.75 4.13 4.31 1o2iA1 VAL 65 HB -0.03 0.05 0.10 -0.04 2.12 2.21 1o2iA1 VAL 65 HG13 -0.00 -0.01 -0.26 -0.04 0.97 0.66 1o2iA1 VAL 65 HG23 -0.05 -0.01 -0.22 -0.04 0.95 0.63 1o2iA1 ARG 65 H -0.11 0.70 0.32 -0.55 8.46 8.82 1o2iA1 ARG 65 HA 0.06 0.24 1.14 -0.75 4.34 5.03 1o2iA1 ARG 65 HB2 -0.24 -0.01 0.15 -0.04 1.90 1.77 1o2iA1 ARG 65 HB3 -0.13 0.01 -0.02 -0.04 1.80 1.61 1o2iA1 ARG 65 HG2 -0.90 -0.01 -0.18 -0.04 1.67 0.53 1o2iA1 ARG 65 HG3 -0.40 0.03 -0.38 -0.04 1.67 0.88 1o2iA1 ARG 65 HD2 -0.47 -0.00 -0.14 -0.04 3.22 2.56 1o2iA1 ARG 65 HD3 -0.85 0.01 -0.11 -0.04 3.22 2.22 1o2iA1 LEU 66 H 0.13 0.68 0.34 -0.55 8.37 8.97 1o2iA1 LEU 66 HA 0.09 0.20 0.75 -0.75 4.35 4.63 1o2iA1 LEU 66 HB2 0.07 0.00 0.08 -0.04 1.64 1.75 1o2iA1 LEU 66 HB2 0.07 0.00 0.08 -0.04 1.64 1.75 1o2iA1 LEU 66 HB3 0.06 0.00 0.09 -0.04 1.64 1.75 1o2iA1 LEU 66 HB3 0.06 0.00 0.09 -0.04 1.64 1.75 1o2iA1 LEU 66 HG 0.05 0.00 -0.22 -0.04 1.64 1.43 1o2iA1 LEU 66 HG 0.05 0.00 -0.22 -0.04 1.64 1.43 1o2iA1 LEU 66 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.69 1o2iA1 LEU 66 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.69 1o2iA1 LEU 66 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.74 1o2iA1 LEU 66 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.74 1o2iA1 GLY 69 H 0.08 0.28 0.20 -0.55 8.43 8.44 1o2iA1 GLY 69 HA2 0.06 0.15 0.32 -0.51 4.01 4.02 1o2iA1 GLY 69 HA3 0.05 0.27 0.33 -0.51 4.01 4.16 1o2iA1 GLU 70 H 0.15 0.11 -0.32 -0.55 8.60 7.99 1o2iA1 GLU 70 HA 0.10 0.09 0.48 -0.75 4.29 4.20 1o2iA1 GLU 70 HB2 0.12 0.04 -0.14 -0.04 2.09 2.07 1o2iA1 GLU 70 HB3 -0.02 0.01 -0.31 -0.04 1.99 1.62 1o2iA1 GLU 70 HG2 0.07 0.05 -0.35 -0.04 2.34 2.07 1o2iA1 GLU 70 HG3 -0.20 0.01 -0.16 -0.04 2.34 1.95 1o2iA1 ASP 71 H 0.13 0.20 -0.12 -0.55 8.40 8.06 1o2iA1 ASP 71 HA 0.29 0.12 0.67 -0.75 4.63 4.96 1o2iA1 ASP 71 HB2 0.09 0.03 0.01 -0.04 2.71 2.80 1o2iA1 ASP 71 HB3 0.09 -0.08 0.20 -0.04 2.70 2.87 1o2iA1 ASN 72 H 0.10 0.15 0.17 -0.55 8.53 8.39 1o2iA1 ASN 72 HA 0.12 0.37 0.49 -0.75 4.76 4.99 1o2iA1 ASN 72 HB2 0.06 -0.00 0.08 -0.04 2.88 2.97 1o2iA1 ASN 72 HB3 0.04 0.07 0.22 -0.04 2.79 3.09 1o2iA1 ASN 72 HD21 0.03 0.05 -0.06 -0.04 7.03 7.01 1o2iA1 ASN 72 HD22 0.04 0.02 -0.03 -0.04 7.74 7.73 1o2iA1 ILE 73 H -0.11 0.72 0.33 -0.55 8.25 8.64 1o2iA1 ILE 73 HA -0.21 0.06 0.41 -0.75 4.18 3.68 1o2iA1 ILE 73 HB -0.44 -0.04 0.10 -0.04 1.89 1.46 1o2iA1 ILE 73 HG12 -0.46 0.26 0.15 -0.04 1.49 1.40 1o2iA1 ILE 73 HG13 -0.20 -0.07 -0.02 -0.04 1.21 0.87 1o2iA1 ILE 73 HG23 -1.41 0.02 -0.08 -0.04 0.93 -0.57 1o2iA1 ILE 73 HD13 -0.44 0.00 0.01 -0.04 0.88 0.41 1o2iA1 ASN 74 H -0.04 0.00 -0.43 -0.55 8.53 7.51 1o2iA1 ASN 74 HA -0.03 0.22 0.78 -0.75 4.76 4.97 1o2iA1 ASN 74 HB2 0.00 -0.05 -0.02 -0.04 2.88 2.77 1o2iA1 ASN 74 HB3 -0.00 0.01 0.10 -0.04 2.79 2.86 1o2iA1 ASN 74 HD21 -0.00 0.10 -0.07 -0.04 7.03 7.02 1o2iA1 ASN 74 HD22 0.01 -0.08 -0.01 -0.04 7.74 7.62 1o2iA1 VAL 75 H -0.00 0.20 -0.23 -0.55 8.24 7.66 1o2iA1 VAL 75 HA 0.02 0.17 0.79 -0.75 4.13 4.35 1o2iA1 VAL 75 HB 0.02 -0.07 -0.01 -0.04 2.12 2.02 1o2iA1 VAL 75 HG13 0.01 0.01 -0.31 -0.04 0.97 0.64 1o2iA1 VAL 75 HG23 0.02 -0.00 -0.18 -0.04 0.95 0.74 1o2iA1 VAL 76 H 0.01 0.20 0.04 -0.55 8.24 7.95 1o2iA1 VAL 76 HA 0.01 0.08 0.59 -0.75 4.13 4.06 1o2iA1 VAL 76 HB -0.01 0.01 0.17 -0.04 2.12 2.25 1o2iA1 VAL 76 HG13 -0.09 -0.00 -0.08 -0.04 0.97 0.76 1o2iA1 VAL 76 HG23 0.02 0.02 -0.07 -0.04 0.95 0.87 1o2iA1 GLU 77 H 0.01 0.22 0.21 -0.55 8.60 8.50 1o2iA1 GLU 77 HA 0.00 0.14 0.69 -0.75 4.29 4.36 1o2iA1 GLU 77 HB2 0.02 0.08 0.09 -0.04 2.09 2.24 1o2iA1 GLU 77 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 1o2iA1 GLU 77 HG2 0.02 0.00 -0.09 -0.04 2.34 2.23 1o2iA1 GLU 77 HG3 0.02 0.19 -0.15 -0.04 2.34 2.36 1o2iA1 GLY 78 H -0.02 -0.05 -0.01 -0.55 8.43 7.81 1o2iA1 GLY 78 HA2 -0.04 0.01 0.31 -0.51 4.01 3.78 1o2iA1 GLY 78 HA3 -0.01 0.25 0.81 -0.51 4.01 4.54 1o2iA1 ASN 79 H -0.03 0.16 0.12 -0.55 8.53 8.24 1o2iA1 ASN 79 HA -0.01 -0.01 0.31 -0.75 4.76 4.30 1o2iA1 ASN 79 HB2 0.02 0.31 0.31 -0.04 2.88 3.48 1o2iA1 ASN 79 HB3 0.02 -0.07 0.15 -0.04 2.79 2.84 1o2iA1 ASN 79 HD21 0.02 0.11 -0.16 -0.04 7.03 6.96 1o2iA1 ASN 79 HD22 0.01 -0.05 -0.15 -0.04 7.74 7.51 1o2iA1 GLU 80 H -0.04 -0.15 -0.49 -0.55 8.60 7.37 1o2iA1 GLU 80 HA 0.04 0.40 0.52 -0.75 4.29 4.49 1o2iA1 GLU 80 HB2 -0.25 -0.12 -0.06 -0.04 2.09 1.62 1o2iA1 GLU 80 HB3 -0.01 0.03 -0.13 -0.04 1.99 1.84 1o2iA1 GLU 80 HG2 0.20 0.01 -0.11 -0.04 2.34 2.40 1o2iA1 GLU 80 HG3 0.08 0.19 -0.25 -0.04 2.34 2.31 1o2iA1 GLN 81 H 0.10 0.57 0.19 -0.55 8.47 8.78 1o2iA1 GLN 81 HA -0.06 0.09 0.66 -0.75 4.36 4.30 1o2iA1 GLN 81 HB2 0.05 -0.05 0.05 -0.04 2.15 2.15 1o2iA1 GLN 81 HB3 0.03 0.00 -0.05 -0.04 2.02 1.96 1o2iA1 GLN 81 HG2 -0.02 0.01 -0.01 -0.04 2.40 2.34 1o2iA1 GLN 81 HG3 -0.00 0.12 -0.45 -0.04 2.39 2.02 1o2iA1 GLN 81 HE21 0.02 0.48 0.12 -0.04 6.97 7.55 1o2iA1 GLN 81 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 1o2iA1 PHE 82 H 0.03 0.21 0.06 -0.55 8.34 8.09 1o2iA1 PHE 82 HA -0.04 0.29 0.97 -0.75 4.62 5.08 1o2iA1 PHE 82 HB2 -0.03 -0.03 0.11 -0.04 3.15 3.16 1o2iA1 PHE 82 HB3 -0.04 0.01 -0.07 -0.04 3.06 2.92 1o2iA1 PHE 82 HD2 -0.04 0.05 -0.32 -0.04 7.28 6.93 1o2iA1 PHE 82 HE2 -0.05 0.01 -0.13 -0.04 7.38 7.17 1o2iA1 PHE 82 HZ -0.06 0.01 -0.14 -0.04 7.32 7.09 1o2iA1 ILE 83 H 0.06 0.79 0.28 -0.55 8.25 8.83 1o2iA1 ILE 83 HA 0.03 0.12 0.92 -0.75 4.18 4.50 1o2iA1 ILE 83 HB -0.00 0.01 0.01 -0.04 1.89 1.87 1o2iA1 ILE 83 HG12 0.02 0.08 -0.27 -0.04 1.49 1.27 1o2iA1 ILE 83 HG13 0.05 -0.09 -0.60 -0.04 1.21 0.53 1o2iA1 ILE 83 HG23 -0.03 0.10 0.02 -0.04 0.93 0.98 1o2iA1 ILE 83 HD13 0.01 0.02 -0.23 -0.04 0.88 0.64 1o2iA1 SER 84 H -0.01 0.12 0.17 -0.55 8.46 8.20 1o2iA1 SER 84 HA -0.04 0.11 0.80 -0.75 4.49 4.60 1o2iA1 SER 84 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 1o2iA1 SER 84 HB3 -0.04 0.14 0.12 -0.04 3.93 4.11 1o2iA1 ALA 85 H -0.05 0.48 0.32 -0.55 8.40 8.60 1o2iA1 ALA 85 HA -0.08 0.14 0.65 -0.75 4.34 4.29 1o2iA1 ALA 85 HB3 -0.04 -0.02 -0.00 -0.04 1.41 1.30 1o2iA1 SER 86 H -0.13 0.80 0.33 -0.55 8.46 8.91 1o2iA1 SER 86 HA -0.06 0.12 0.74 -0.75 4.49 4.54 1o2iA1 SER 86 HB2 -0.08 0.00 0.01 -0.04 3.95 3.84 1o2iA1 SER 86 HB2 -0.08 0.00 0.01 -0.04 3.95 3.84 1o2iA1 SER 86 HB3 -0.11 0.00 -0.20 -0.04 3.93 3.58 1o2iA1 SER 86 HB3 -0.11 0.00 -0.20 -0.04 3.93 3.58 1o2iA1 LYS 87 H -0.11 0.24 0.24 -0.55 8.42 8.24 1o2iA1 LYS 87 HA 0.02 0.09 0.42 -0.75 4.32 4.10 1o2iA1 LYS 87 HB2 0.05 0.01 0.02 -0.04 1.87 1.91 1o2iA1 LYS 87 HB3 0.00 0.15 -0.01 -0.04 1.79 1.89 1o2iA1 LYS 87 HG2 -0.09 0.02 -0.18 -0.04 1.46 1.17 1o2iA1 LYS 87 HG3 -0.09 -0.14 -0.07 -0.04 1.46 1.12 1o2iA1 LYS 87 HD2 0.10 0.05 -0.10 -0.04 1.69 1.71 1o2iA1 LYS 87 HD3 0.12 -0.02 -0.19 -0.04 1.68 1.55 1o2iA1 LYS 87 HE2 0.04 0.00 -0.05 -0.04 2.99 2.95 1o2iA1 LYS 87 HE3 0.03 0.02 -0.06 -0.04 2.99 2.93 1o2iA1 SER 88 H 0.12 0.27 0.18 -0.55 8.46 8.48 1o2iA1 SER 88 HA 0.13 0.26 1.10 -0.75 4.49 5.22 1o2iA1 SER 88 HB2 0.37 -0.01 0.08 -0.04 3.95 4.35 1o2iA1 SER 88 HB3 0.24 0.02 -0.06 -0.04 3.93 4.09 1o2iA1 ILE 89 H 0.21 0.85 0.28 -0.55 8.25 9.04 1o2iA1 ILE 89 HA 0.13 0.16 0.89 -0.75 4.18 4.60 1o2iA1 ILE 89 HB 0.22 -0.08 0.17 -0.04 1.89 2.16 1o2iA1 ILE 89 HG12 0.15 0.06 -0.21 -0.04 1.49 1.45 1o2iA1 ILE 89 HG13 0.24 -0.04 -0.32 -0.04 1.21 1.04 1o2iA1 ILE 89 HG23 0.19 0.02 -0.13 -0.04 0.93 0.97 1o2iA1 ILE 89 HD13 0.22 0.01 -0.12 -0.04 0.88 0.95 1o2iA1 VAL 90 H 0.06 0.20 0.08 -0.55 8.24 8.03 1o2iA1 VAL 90 HA 0.07 0.05 0.68 -0.75 4.13 4.18 1o2iA1 VAL 90 HB -0.07 0.00 0.09 -0.04 2.12 2.11 1o2iA1 VAL 90 HG13 -0.05 0.04 -0.05 -0.04 0.97 0.87 1o2iA1 VAL 90 HG23 -0.11 -0.00 -0.02 -0.04 0.95 0.77 1o2iA1 HIS 91 H 0.04 0.39 0.36 -0.55 8.41 8.65 1o2iA1 HIS 91 HA -0.19 0.07 0.36 -0.75 4.63 4.12 1o2iA1 HIS 91 HB2 -0.57 0.08 0.19 -0.04 3.26 2.92 1o2iA1 HIS 91 HB3 -0.21 0.05 0.22 -0.04 3.20 3.22 1o2iA1 HIS 91 HD2 -2.26 0.01 -0.02 -0.04 6.97 4.66 1o2iA1 HIS 91 HE1 -0.20 0.03 -0.02 -0.04 7.75 7.51 1o2iA1 PRO 92 HA 0.02 0.12 0.37 -0.51 4.44 4.44 1o2iA1 PRO 92 HB2 -0.05 -0.01 0.01 -0.04 2.28 2.18 1o2iA1 PRO 92 HB3 0.00 0.04 0.13 -0.04 2.02 2.14 1o2iA1 PRO 92 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 1o2iA1 PRO 92 HG3 0.05 0.10 0.11 -0.04 2.03 2.24 1o2iA1 PRO 92 HD2 -1.03 0.02 0.19 -0.04 3.68 2.82 1o2iA1 PRO 92 HD3 -0.08 0.18 0.24 -0.04 3.65 3.95 1o2iA1 SER 93 H 0.27 0.04 -0.41 -0.55 8.46 7.82 1o2iA1 SER 93 HA 0.06 0.22 0.72 -0.75 4.49 4.73 1o2iA1 SER 93 HB2 0.18 -0.04 -0.01 -0.04 3.95 4.04 1o2iA1 SER 93 HB3 0.05 -0.02 0.10 -0.04 3.93 4.02 1o2iA1 TYR 94 H 0.22 0.42 -0.40 -0.55 8.29 7.97 1o2iA1 TYR 94 HA -0.05 0.18 0.48 -0.75 4.56 4.42 1o2iA1 TYR 94 HB2 -0.00 0.03 0.17 -0.04 3.06 3.21 1o2iA1 TYR 94 HB3 0.00 0.06 0.07 -0.04 2.98 3.07 1o2iA1 TYR 94 HD2 -0.02 0.11 -0.26 -0.04 7.15 6.94 1o2iA1 TYR 94 HE2 0.03 0.02 -0.19 -0.04 6.85 6.67 1o2iA1 ASN 95 H -0.29 0.50 0.14 -0.55 8.53 8.33 1o2iA1 ASN 95 HA -0.33 0.20 0.87 -0.75 4.76 4.74 1o2iA1 ASN 95 HB2 -0.14 0.18 0.01 -0.04 2.88 2.89 1o2iA1 ASN 95 HB3 -0.18 -0.19 0.23 -0.04 2.79 2.61 1o2iA1 ASN 95 HD21 -0.10 0.03 0.01 -0.04 7.03 6.93 1o2iA1 ASN 95 HD22 -0.09 0.09 0.01 -0.04 7.74 7.71 1o2iA1 SER 96 H -0.46 0.28 0.06 -0.55 8.46 7.79 1o2iA1 SER 96 HA -0.43 0.10 0.37 -0.75 4.49 3.78 1o2iA1 SER 96 HB2 -0.06 0.06 0.04 -0.04 3.95 3.95 1o2iA1 SER 96 HB3 -0.08 0.05 0.03 -0.04 3.93 3.89 1o2iA1 ASN 97 H -0.22 -0.01 -0.32 -0.55 8.53 7.43 1o2iA1 ASN 97 HA -0.15 0.21 0.64 -0.75 4.76 4.71 1o2iA1 ASN 97 HB2 -0.13 -0.07 0.06 -0.04 2.88 2.70 1o2iA1 ASN 97 HB3 -0.12 0.07 -0.01 -0.04 2.79 2.69 1o2iA1 ASN 97 HD21 -0.07 0.04 -0.02 -0.04 7.03 6.93 1o2iA1 ASN 97 HD22 -0.10 -0.03 0.01 -0.04 7.74 7.59 1o2iA1 THR 98 H -0.20 -0.03 -0.08 -0.55 8.28 7.43 1o2iA1 THR 98 HA -0.26 0.28 0.77 -0.75 4.39 4.42 1o2iA1 THR 98 HB -0.11 0.06 0.05 -0.04 4.32 4.28 1o2iA1 THR 98 HG23 -0.11 0.01 -0.05 -0.04 1.22 1.02 1o2iA1 LEU 99 H -0.22 0.27 -0.08 -0.55 8.37 7.80 1o2iA1 LEU 99 HA 0.02 0.08 0.22 -0.75 4.35 3.92 1o2iA1 LEU 99 HB2 -0.40 0.24 -0.04 -0.04 1.64 1.40 1o2iA1 LEU 99 HB3 0.06 -0.13 0.14 -0.04 1.64 1.67 1o2iA1 LEU 99 HG -0.32 0.09 -0.32 -0.04 1.64 1.06 1o2iA1 LEU 99 HD13 -0.28 -0.01 -0.09 -0.04 0.93 0.51 1o2iA1 LEU 99 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.89 1o2iA1 ASN 100 H -0.09 -0.01 -0.27 -0.55 8.53 7.61 1o2iA1 ASN 100 HA 0.05 0.07 0.46 -0.75 4.76 4.58 1o2iA1 ASN 100 HB2 -0.03 0.06 0.00 -0.04 2.88 2.87 1o2iA1 ASN 100 HB3 -0.04 0.03 0.05 -0.04 2.79 2.79 1o2iA1 ASN 100 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 1o2iA1 ASN 100 HD22 -0.02 0.07 -0.04 -0.04 7.74 7.70 1o2iA1 ASN 101 H 0.06 0.12 0.14 -0.55 8.53 8.30 1o2iA1 ASN 101 HA -0.12 0.03 0.25 -0.75 4.76 4.16 1o2iA1 ASN 101 HB2 -0.04 0.22 -0.15 -0.04 2.88 2.87 1o2iA1 ASN 101 HB3 -0.62 -0.07 0.04 -0.04 2.79 2.10 1o2iA1 ASN 101 HD21 -0.03 -0.05 -0.10 -0.04 7.03 6.81 1o2iA1 ASN 101 HD22 -0.03 0.52 -0.21 -0.04 7.74 7.98 1o2iA1 ASP 102 H 0.03 0.15 -0.12 -0.55 8.40 7.92 1o2iA1 ASP 102 HA -0.01 0.09 0.52 -0.75 4.63 4.47 1o2iA1 ASP 102 HB2 0.19 0.37 0.08 -0.04 2.71 3.31 1o2iA1 ASP 102 HB3 0.10 -0.02 0.24 -0.04 2.70 2.98 1o2iA1 ILE 103 H -0.19 0.62 0.18 -0.55 8.25 8.31 1o2iA1 ILE 103 HA -0.07 0.32 0.95 -0.75 4.18 4.62 1o2iA1 ILE 103 HB -0.35 0.01 -0.26 -0.04 1.89 1.24 1o2iA1 ILE 103 HG12 0.14 0.01 -0.17 -0.04 1.49 1.43 1o2iA1 ILE 103 HG13 0.01 0.11 0.07 -0.04 1.21 1.35 1o2iA1 ILE 103 HG23 -0.71 -0.01 -0.14 -0.04 0.93 0.02 1o2iA1 ILE 103 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.68 1o2iA1 MET 104 H 0.05 0.68 0.23 -0.55 8.47 8.88 1o2iA1 MET 104 HA 0.19 0.27 0.81 -0.75 4.52 5.04 1o2iA1 MET 104 HB2 0.02 -0.04 -0.34 -0.04 2.15 1.76 1o2iA1 MET 104 HB3 0.04 -0.03 -0.67 -0.04 2.03 1.32 1o2iA1 MET 104 HG2 0.13 -0.01 -0.60 -0.04 2.63 2.10 1o2iA1 MET 104 HG3 0.16 -0.00 -0.37 -0.04 2.56 2.31 1o2iA1 MET 104 HE3 0.06 0.06 -0.31 -0.04 2.10 1.86 1o2iA1 LEU 105 H 0.26 0.57 0.26 -0.55 8.37 8.91 1o2iA1 LEU 105 HA 0.22 0.32 1.08 -0.75 4.35 5.22 1o2iA1 LEU 105 HB2 0.23 -0.02 0.12 -0.04 1.64 1.92 1o2iA1 LEU 105 HB3 0.42 0.04 -0.01 -0.04 1.64 2.05 1o2iA1 LEU 105 HG 0.20 -0.07 -0.17 -0.04 1.64 1.56 1o2iA1 LEU 105 HD13 -0.58 -0.00 -0.05 -0.04 0.93 0.25 1o2iA1 LEU 105 HD23 0.05 0.01 -0.02 -0.04 0.89 0.89 1o2iA1 ILE 106 H 0.25 0.66 0.35 -0.55 8.25 8.96 1o2iA1 ILE 106 HA 0.08 0.22 1.08 -0.75 4.18 4.80 1o2iA1 ILE 106 HB 0.05 -0.07 0.03 -0.04 1.89 1.86 1o2iA1 ILE 106 HG12 0.08 0.01 -0.22 -0.04 1.49 1.32 1o2iA1 ILE 106 HG13 0.10 -0.05 -0.53 -0.04 1.21 0.68 1o2iA1 ILE 106 HG23 -0.03 0.02 -0.19 -0.04 0.93 0.68 1o2iA1 ILE 106 HD13 0.02 0.00 -0.23 -0.04 0.88 0.62 1o2iA1 LYS 107 H -0.20 0.66 0.36 -0.55 8.42 8.69 1o2iA1 LYS 107 HA -1.11 0.25 1.01 -0.75 4.32 3.73 1o2iA1 LYS 107 HB2 -1.30 -0.01 0.04 -0.04 1.87 0.56 1o2iA1 LYS 107 HB3 -0.48 -0.15 0.10 -0.04 1.79 1.22 1o2iA1 LYS 107 HG2 -0.68 0.19 -0.01 -0.04 1.46 0.93 1o2iA1 LYS 107 HG3 -2.03 -0.04 0.05 -0.04 1.46 -0.60 1o2iA1 LYS 107 HD2 -0.36 0.05 -0.03 -0.04 1.69 1.31 1o2iA1 LYS 107 HD3 -0.28 -0.06 -0.06 -0.04 1.68 1.23 1o2iA1 LYS 107 HE2 -0.24 0.00 -0.02 -0.04 2.99 2.69 1o2iA1 LYS 107 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1o2iA1 LEU 108 H -0.44 0.73 0.33 -0.55 8.37 8.44 1o2iA1 LEU 108 HA -0.14 0.07 0.66 -0.75 4.35 4.19 1o2iA1 LEU 108 HB2 -0.13 0.08 0.10 -0.04 1.64 1.64 1o2iA1 LEU 108 HB3 -0.08 -0.04 0.07 -0.04 1.64 1.55 1o2iA1 LEU 108 HG -0.12 0.06 -0.27 -0.04 1.64 1.27 1o2iA1 LEU 108 HD13 -0.02 0.02 -0.10 -0.04 0.93 0.79 1o2iA1 LEU 108 HD23 -0.06 -0.02 -0.26 -0.04 0.89 0.51 1o2iA1 LYS 109 H -0.09 0.64 0.26 -0.55 8.42 8.68 1o2iA1 LYS 109 HA -0.09 0.03 0.38 -0.75 4.32 3.88 1o2iA1 LYS 109 HB2 -0.05 0.07 -0.06 -0.04 1.87 1.78 1o2iA1 LYS 109 HB3 -0.04 -0.10 0.11 -0.04 1.79 1.72 1o2iA1 LYS 109 HG2 -0.04 0.00 -0.07 -0.04 1.46 1.32 1o2iA1 LYS 109 HG3 -0.04 0.01 0.02 -0.04 1.46 1.41 1o2iA1 LYS 109 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.62 1o2iA1 LYS 109 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.58 1o2iA1 LYS 109 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1o2iA1 LYS 109 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 1o2iA1 SER 110 H -0.05 0.10 -0.07 -0.55 8.46 7.89 1o2iA1 SER 110 HA -0.04 0.17 0.77 -0.75 4.49 4.64 1o2iA1 SER 110 HB2 -0.02 0.00 0.05 -0.04 3.95 3.94 1o2iA1 SER 110 HB2 -0.02 0.00 0.05 -0.04 3.95 3.94 1o2iA1 SER 110 HB3 -0.02 0.00 -0.05 -0.04 3.93 3.82 1o2iA1 SER 110 HB3 -0.02 0.00 -0.05 -0.04 3.93 3.82 1o2iA1 ALA 111 H -0.02 0.08 0.11 -0.55 8.40 8.02 1o2iA1 ALA 111 HA -0.03 0.24 0.64 -0.75 4.34 4.43 1o2iA1 ALA 111 HB3 0.00 -0.02 0.02 -0.04 1.41 1.36 1o2iA1 ALA 112 H 0.01 0.62 0.33 -0.55 8.40 8.80 1o2iA1 ALA 112 HA 0.01 0.09 0.51 -0.75 4.34 4.20 1o2iA1 ALA 112 HB3 0.02 -0.00 -0.02 -0.04 1.41 1.37 1o2iA1 SER 113 H 0.01 0.14 0.09 -0.55 8.46 8.15 1o2iA1 SER 113 HA 0.01 0.09 0.73 -0.75 4.49 4.57 1o2iA1 SER 113 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 1o2iA1 SER 113 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 1o2iA1 SER 113 HB3 0.00 0.00 0.12 -0.04 3.93 4.01 1o2iA1 SER 113 HB3 0.00 0.00 0.12 -0.04 3.93 4.01 1o2iA1 LEU 114 H 0.02 0.13 0.15 -0.55 8.37 8.12 1o2iA1 LEU 114 HA 0.03 0.23 0.68 -0.75 4.35 4.54 1o2iA1 LEU 114 HB2 0.03 -0.06 0.10 -0.04 1.64 1.67 1o2iA1 LEU 114 HB3 0.04 0.09 0.13 -0.04 1.64 1.85 1o2iA1 LEU 114 HG 0.03 0.07 -0.06 -0.04 1.64 1.64 1o2iA1 LEU 114 HD13 0.04 -0.05 -0.07 -0.04 0.93 0.81 1o2iA1 LEU 114 HD23 0.05 -0.00 -0.38 -0.04 0.89 0.52 1o2iA1 ASN 115 H 0.03 0.75 0.34 -0.55 8.53 9.10 1o2iA1 ASN 115 HA 0.02 0.12 0.51 -0.75 4.76 4.65 1o2iA1 ASN 115 HB2 0.01 -0.13 0.18 -0.04 2.88 2.91 1o2iA1 ASN 115 HB3 0.01 0.15 -0.13 -0.04 2.79 2.78 1o2iA1 ASN 115 HD21 0.01 0.06 -0.05 -0.04 7.03 7.01 1o2iA1 ASN 115 HD22 0.01 0.05 -0.21 -0.04 7.74 7.56 1o2iA1 SER 116 H 0.02 0.15 0.15 -0.55 8.46 8.22 1o2iA1 SER 116 HA 0.03 0.16 0.54 -0.75 4.49 4.46 1o2iA1 SER 116 HB2 0.02 0.07 0.03 -0.04 3.95 4.04 1o2iA1 SER 116 HB3 0.02 0.00 0.09 -0.04 3.93 3.99 1o2iA1 ARG 117 H 0.02 -0.04 -0.14 -0.55 8.46 7.75 1o2iA1 ARG 117 HA 0.01 0.26 0.65 -0.75 4.34 4.51 1o2iA1 ARG 117 HB2 0.02 -0.06 0.06 -0.04 1.90 1.87 1o2iA1 ARG 117 HB3 0.02 0.06 0.02 -0.04 1.80 1.86 1o2iA1 ARG 117 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 1o2iA1 ARG 117 HG3 0.01 0.09 0.00 -0.04 1.67 1.73 1o2iA1 ARG 117 HD2 0.01 0.08 -0.12 -0.04 3.22 3.15 1o2iA1 ARG 117 HD3 0.01 -0.17 -0.04 -0.04 3.22 2.99 1o2iA1 VAL 118 H 0.03 -0.00 -0.31 -0.55 8.24 7.40 1o2iA1 VAL 118 HA 0.04 0.38 0.92 -0.75 4.13 4.72 1o2iA1 VAL 118 HB 0.03 -0.00 0.17 -0.04 2.12 2.28 1o2iA1 VAL 118 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 1o2iA1 VAL 118 HG23 0.04 -0.04 -0.16 -0.04 0.95 0.75 1o2iA1 ALA 119 H 0.07 0.53 -0.06 -0.55 8.40 8.40 1o2iA1 ALA 119 HA 0.06 0.05 0.72 -0.75 4.34 4.42 1o2iA1 ALA 119 HB3 0.08 0.04 -0.13 -0.04 1.41 1.36 1o2iA1 SER 120 H 0.07 0.05 0.03 -0.55 8.46 8.07 1o2iA1 SER 120 HA 0.12 0.29 0.67 -0.75 4.49 4.82 1o2iA1 SER 120 HB2 0.05 0.18 -0.32 -0.04 3.95 3.83 1o2iA1 SER 120 HB3 0.07 -0.11 -0.44 -0.04 3.93 3.41 1o2iA1 ILE 121 H 0.02 0.55 0.38 -0.55 8.25 8.65 1o2iA1 ILE 121 HA -0.08 0.15 0.86 -0.75 4.18 4.36 1o2iA1 ILE 121 HB -0.65 -0.02 -0.06 -0.04 1.89 1.12 1o2iA1 ILE 121 HG12 -0.57 -0.09 -0.18 -0.04 1.49 0.61 1o2iA1 ILE 121 HG13 -0.22 0.12 -0.13 -0.04 1.21 0.93 1o2iA1 ILE 121 HG23 -0.16 0.04 -0.06 -0.04 0.93 0.71 1o2iA1 ILE 121 HD13 -0.37 -0.03 -0.09 -0.04 0.88 0.35 1o2iA1 SER 122 H -0.07 0.21 0.18 -0.55 8.46 8.24 1o2iA1 SER 122 HA -0.02 0.08 0.62 -0.75 4.49 4.41 1o2iA1 SER 122 HB2 -0.03 0.11 0.17 -0.04 3.95 4.16 1o2iA1 SER 122 HB3 -0.02 0.07 0.08 -0.04 3.93 4.03 1o2iA1 LEU 123 H -0.01 0.12 0.23 -0.55 8.37 8.16 1o2iA1 LEU 123 HA 0.00 0.12 0.66 -0.75 4.35 4.38 1o2iA1 LEU 123 HB2 0.00 -0.03 0.10 -0.04 1.64 1.68 1o2iA1 LEU 123 HB3 0.02 0.06 0.09 -0.04 1.64 1.77 1o2iA1 LEU 123 HG 0.00 0.03 0.07 -0.04 1.64 1.70 1o2iA1 LEU 123 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 1o2iA1 LEU 123 HD23 0.04 0.00 -0.02 -0.04 0.89 0.86 1o2iA1 PRO 124 HA -0.01 0.12 0.51 -0.51 4.44 4.55 1o2iA1 PRO 124 HB2 -0.01 0.15 0.01 -0.04 2.28 2.38 1o2iA1 PRO 124 HB3 -0.01 0.02 -0.04 -0.04 2.02 1.94 1o2iA1 PRO 124 HG2 0.03 -0.06 -0.09 -0.04 2.03 1.86 1o2iA1 PRO 124 HG3 0.03 0.08 0.01 -0.04 2.03 2.11 1o2iA1 PRO 124 HD2 0.04 0.03 0.15 -0.04 3.68 3.85 1o2iA1 PRO 124 HD3 0.02 0.34 0.27 -0.04 3.65 4.24 1o2iA1 THR 125 H -0.01 0.08 0.22 -0.55 8.28 8.02 1o2iA1 THR 125 HA -0.00 0.19 0.85 -0.75 4.39 4.67 1o2iA1 THR 125 HB -0.01 -0.01 0.06 -0.04 4.32 4.32 1o2iA1 THR 125 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.13 1o2iA1 SER 127 H -0.01 0.08 0.17 -0.55 8.46 8.14 1o2iA1 SER 127 HA -0.01 0.17 0.73 -0.75 4.49 4.62 1o2iA1 SER 127 HB2 -0.02 0.06 0.05 -0.04 3.95 4.00 1o2iA1 SER 127 HB3 -0.01 0.07 -0.12 -0.04 3.93 3.82 1o2iA1 CYS 128 H -0.02 0.13 0.11 -0.55 8.50 8.17 1o2iA1 CYS 128 HA -0.04 0.03 0.52 -0.75 4.58 4.34 1o2iA1 CYS 128 HB2 -0.04 0.02 0.02 -0.04 2.97 2.93 1o2iA1 CYS 128 HB3 -0.05 0.05 0.05 -0.04 2.97 2.98 1o2iA1 ALA 129 H -0.13 0.07 0.15 -0.55 8.40 7.94 1o2iA1 ALA 129 HA -0.08 0.13 0.53 -0.75 4.34 4.16 1o2iA1 ALA 129 HB3 -0.17 0.01 0.03 -0.04 1.41 1.25 1o2iA1 SER 130 H -0.08 0.11 0.14 -0.55 8.46 8.09 1o2iA1 SER 130 HA -0.07 0.14 0.71 -0.75 4.49 4.52 1o2iA1 SER 130 HB2 -0.04 0.00 0.09 -0.04 3.95 3.96 1o2iA1 SER 130 HB2 -0.04 0.00 0.09 -0.04 3.95 3.96 1o2iA1 SER 130 HB3 -0.04 0.00 0.05 -0.04 3.93 3.89 1o2iA1 SER 130 HB3 -0.04 0.00 0.05 -0.04 3.93 3.89 1o2iA1 ALA 132 H -0.05 0.07 0.14 -0.55 8.40 8.01 1o2iA1 ALA 132 HA -0.07 0.13 0.27 -0.75 4.34 3.92 1o2iA1 ALA 132 HB3 -0.03 -0.02 -0.03 -0.04 1.41 1.29 1o2iA1 GLY 133 H -0.05 0.73 0.28 -0.55 8.43 8.84 1o2iA1 GLY 133 HA2 -0.04 -0.00 0.38 -0.51 4.01 3.84 1o2iA1 GLY 133 HA3 -0.03 0.13 0.67 -0.51 4.01 4.27 1o2iA1 THR 134 H -0.07 0.45 -0.39 -0.55 8.28 7.73 1o2iA1 THR 134 HA -0.05 0.02 0.50 -0.75 4.39 4.11 1o2iA1 THR 134 HB -0.11 -0.01 0.05 -0.04 4.32 4.21 1o2iA1 THR 134 HG23 -0.06 0.02 -0.08 -0.04 1.22 1.06 1o2iA1 GLN 135 H -0.03 0.10 0.23 -0.55 8.47 8.23 1o2iA1 GLN 135 HA -0.03 0.13 0.58 -0.75 4.36 4.28 1o2iA1 GLN 135 HB2 -0.01 0.02 0.15 -0.04 2.15 2.27 1o2iA1 GLN 135 HB3 -0.00 -0.04 0.09 -0.04 2.02 2.02 1o2iA1 GLN 135 HG2 0.02 -0.01 -0.03 -0.04 2.40 2.33 1o2iA1 GLN 135 HG3 0.02 0.04 -0.08 -0.04 2.39 2.33 1o2iA1 GLN 135 HE21 0.02 0.00 -0.17 -0.04 6.97 6.78 1o2iA1 GLN 135 HE22 0.06 0.01 -0.35 -0.04 7.69 7.36 1o2iA1 CYS 136 H -0.03 0.65 0.37 -0.55 8.50 8.95 1o2iA1 CYS 136 HA -0.02 0.18 0.97 -0.75 4.58 4.96 1o2iA1 CYS 136 HB2 -0.06 0.03 -0.13 -0.04 2.97 2.77 1o2iA1 CYS 136 HB3 -0.03 -0.06 -0.22 -0.04 2.97 2.62 1o2iA1 LEU 137 H 0.01 0.61 0.38 -0.55 8.37 8.82 1o2iA1 LEU 137 HA 0.03 0.27 1.06 -0.75 4.35 4.96 1o2iA1 LEU 137 HB2 0.06 -0.02 0.03 -0.04 1.64 1.66 1o2iA1 LEU 137 HB3 0.07 -0.06 0.19 -0.04 1.64 1.79 1o2iA1 LEU 137 HG 0.01 0.05 -0.27 -0.04 1.64 1.38 1o2iA1 LEU 137 HD13 0.05 0.03 -0.08 -0.04 0.93 0.89 1o2iA1 LEU 137 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 1o2iA1 ILE 138 H -0.00 0.69 0.39 -0.55 8.25 8.78 1o2iA1 ILE 138 HA 0.01 0.40 1.02 -0.75 4.18 4.85 1o2iA1 ILE 138 HB 0.00 -0.01 0.01 -0.04 1.89 1.85 1o2iA1 ILE 138 HG12 -0.12 -0.01 -0.19 -0.04 1.49 1.12 1o2iA1 ILE 138 HG13 -0.05 -0.04 -0.37 -0.04 1.21 0.71 1o2iA1 ILE 138 HG23 0.08 0.01 -0.12 -0.04 0.93 0.86 1o2iA1 ILE 138 HD13 -0.10 -0.01 -0.24 -0.04 0.88 0.49 1o2iA1 SER 139 H -0.01 0.37 0.28 -0.55 8.46 8.55 1o2iA1 SER 139 HA -0.17 0.30 1.01 -0.75 4.49 4.88 1o2iA1 SER 139 HB2 -0.32 -0.02 0.08 -0.04 3.95 3.66 1o2iA1 SER 139 HB3 -0.19 -0.03 -0.05 -0.04 3.93 3.62 1o2iA1 GLY 140 H -0.36 0.60 0.40 -0.55 8.43 8.53 1o2iA1 GLY 140 HA2 -0.36 0.04 0.41 -0.51 4.01 3.58 1o2iA1 GLY 140 HA3 -0.06 0.10 0.61 -0.51 4.01 4.14 1o2iA1 TRP 141 H 0.20 0.22 0.08 -0.55 7.97 7.92 1o2iA1 TRP 141 HA -0.06 0.19 0.65 -0.75 4.62 4.65 1o2iA1 TRP 141 HB2 -0.78 -0.00 0.03 -0.04 3.23 2.44 1o2iA1 TRP 141 HB3 -0.24 0.09 0.11 -0.04 3.23 3.14 1o2iA1 TRP 141 HD1 -0.08 0.10 -0.57 -0.04 7.22 6.62 1o2iA1 TRP 141 HE1 -0.06 0.24 -0.03 -0.04 10.20 10.30 1o2iA1 TRP 141 HE3 -0.16 0.04 -0.01 -0.04 7.59 7.42 1o2iA1 TRP 141 HZ2 -0.05 0.01 -0.35 -0.04 7.44 7.01 1o2iA1 TRP 141 HZ3 -0.01 0.17 -0.36 -0.04 7.13 6.89 1o2iA1 TRP 141 HH2 -0.04 0.06 -0.24 -0.04 7.19 6.93 1o2iA1 GLY 142 H 0.11 -0.01 -0.56 -0.55 8.43 7.42 1o2iA1 GLY 142 HA2 0.36 0.06 0.45 -0.51 4.01 4.37 1o2iA1 GLY 142 HA3 0.18 -0.09 -0.06 -0.51 4.01 3.53 1o2iA1 ASN 143 H 0.12 0.56 0.16 -0.55 8.53 8.83 1o2iA1 ASN 143 HA -0.50 0.12 0.39 -0.75 4.76 4.01 1o2iA1 ASN 143 HB2 -0.32 0.02 0.15 -0.04 2.88 2.69 1o2iA1 ASN 143 HB3 -0.07 -0.08 0.06 -0.04 2.79 2.65 1o2iA1 ASN 143 HD21 -0.05 -0.12 0.06 -0.04 7.03 6.88 1o2iA1 ASN 143 HD22 -0.08 0.56 0.28 -0.04 7.74 8.45 1o2iA1 THR 144 H -0.15 0.37 0.30 -0.55 8.28 8.25 1o2iA1 THR 144 HA -0.03 0.48 0.58 -0.75 4.39 4.67 1o2iA1 THR 144 HB -0.02 -0.14 0.16 -0.04 4.32 4.28 1o2iA1 THR 144 HG23 -0.02 0.06 -0.04 -0.04 1.22 1.18 1o2iA1 LYS 145 H -0.09 0.07 -0.14 -0.55 8.42 7.71 1o2iA1 LYS 145 HA -0.02 0.16 0.82 -0.75 4.32 4.52 1o2iA1 LYS 145 HB2 -0.06 0.05 -0.40 -0.04 1.87 1.43 1o2iA1 LYS 145 HB3 -0.02 -0.03 -0.35 -0.04 1.79 1.35 1o2iA1 LYS 145 HG2 -0.02 0.06 -0.15 -0.04 1.46 1.30 1o2iA1 LYS 145 HG3 -0.04 -0.07 -0.34 -0.04 1.46 0.97 1o2iA1 LYS 145 HD2 -0.02 0.02 -0.18 -0.04 1.69 1.47 1o2iA1 LYS 145 HD3 -0.03 -0.09 -0.46 -0.04 1.68 1.05 1o2iA1 LYS 145 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1o2iA1 LYS 145 HE3 -0.01 0.16 -0.24 -0.04 2.99 2.85 1o2iA1 SER 146 H -0.01 0.12 0.06 -0.55 8.46 8.09 1o2iA1 SER 146 HA 0.01 0.11 0.56 -0.75 4.49 4.42 1o2iA1 SER 146 HB2 0.01 0.03 0.01 -0.04 3.95 3.96 1o2iA1 SER 146 HB3 0.01 0.05 -0.06 -0.04 3.93 3.89 1o2iA1 SER 147 H -0.00 -0.01 -0.07 -0.55 8.46 7.82 1o2iA1 SER 147 HA 0.01 0.18 0.84 -0.75 4.49 4.76 1o2iA1 SER 147 HB2 0.00 -0.02 0.18 -0.04 3.95 4.08 1o2iA1 SER 147 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 1o2iA1 GLY 148 H 0.00 0.26 -0.13 -0.55 8.43 8.01 1o2iA1 GLY 148 HA2 0.01 0.01 0.24 -0.51 4.01 3.75 1o2iA1 GLY 148 HA3 -0.00 0.19 0.78 -0.51 4.01 4.47 1o2iA1 THR 149 H -0.00 0.19 0.08 -0.55 8.28 7.99 1o2iA1 THR 149 HA -0.15 0.17 0.83 -0.75 4.39 4.48 1o2iA1 THR 149 HB 0.08 0.03 -0.06 -0.04 4.32 4.33 1o2iA1 THR 149 HG23 0.06 0.00 -0.16 -0.04 1.22 1.08 1o2iA1 SER 150 H -0.27 0.20 0.07 -0.55 8.46 7.91 1o2iA1 SER 150 HA -0.02 0.17 0.78 -0.75 4.49 4.67 1o2iA1 SER 150 HB2 -0.04 -0.00 -0.22 -0.04 3.95 3.65 1o2iA1 SER 150 HB3 -0.06 -0.06 0.03 -0.04 3.93 3.79 1o2iA1 TYR 151 H 0.14 0.16 0.05 -0.55 8.29 8.09 1o2iA1 TYR 151 HA 0.07 0.28 0.79 -0.75 4.56 4.94 1o2iA1 TYR 151 HB2 0.06 -0.09 0.07 -0.04 3.06 3.06 1o2iA1 TYR 151 HB3 0.08 0.20 -0.03 -0.04 2.98 3.19 1o2iA1 TYR 151 HD2 0.08 0.14 -0.07 -0.04 7.15 7.26 1o2iA1 TYR 151 HE2 0.08 0.03 -0.04 -0.04 6.85 6.88 1o2iA1 PRO 152 HA 0.09 0.03 0.44 -0.51 4.44 4.50 1o2iA1 PRO 152 HB2 0.10 0.00 0.04 -0.04 2.28 2.38 1o2iA1 PRO 152 HB3 0.05 -0.01 0.00 -0.04 2.02 2.03 1o2iA1 PRO 152 HG2 0.21 -0.01 -0.07 -0.04 2.03 2.11 1o2iA1 PRO 152 HG3 0.04 0.13 -0.03 -0.04 2.03 2.13 1o2iA1 PRO 152 HD2 0.25 0.30 -0.04 -0.04 3.68 4.15 1o2iA1 PRO 152 HD3 0.06 0.23 0.05 -0.04 3.65 3.96 1o2iA1 ASP 153 H 0.10 0.05 0.18 -0.55 8.40 8.19 1o2iA1 ASP 153 HA 0.08 0.17 0.71 -0.75 4.63 4.84 1o2iA1 ASP 153 HB2 0.07 -0.03 0.14 -0.04 2.71 2.85 1o2iA1 ASP 153 HB3 0.06 -0.12 0.03 -0.04 2.70 2.63 1o2iA1 VAL 154 H 0.13 -0.02 0.08 -0.55 8.24 7.88 1o2iA1 VAL 154 HA 0.35 0.38 0.66 -0.75 4.13 4.76 1o2iA1 VAL 154 HB 0.08 -0.05 -0.01 -0.04 2.12 2.11 1o2iA1 VAL 154 HG13 0.09 -0.02 -0.15 -0.04 0.97 0.84 1o2iA1 VAL 154 HG23 0.04 0.02 -0.11 -0.04 0.95 0.85 1o2iA1 LEU 155 H 0.09 0.05 0.09 -0.55 8.37 8.06 1o2iA1 LEU 155 HA -1.02 0.15 0.34 -0.75 4.35 3.06 1o2iA1 LEU 155 HB2 -0.48 0.09 0.08 -0.04 1.64 1.29 1o2iA1 LEU 155 HB3 -0.27 -0.12 0.09 -0.04 1.64 1.30 1o2iA1 LEU 155 HG -0.53 0.07 -0.16 -0.04 1.64 0.99 1o2iA1 LEU 155 HD13 -1.73 0.02 -0.10 -0.04 0.93 -0.93 1o2iA1 LEU 155 HD23 -0.38 0.00 -0.01 -0.04 0.89 0.47 1o2iA1 LYS 156 H -0.47 0.49 0.35 -0.55 8.42 8.24 1o2iA1 LYS 156 HA -0.24 0.12 0.93 -0.75 4.32 4.37 1o2iA1 LYS 156 HB2 -0.17 0.14 0.12 -0.04 1.87 1.92 1o2iA1 LYS 156 HB3 -0.16 -0.02 -0.03 -0.04 1.79 1.54 1o2iA1 LYS 156 HG2 -0.11 0.08 -0.08 -0.04 1.46 1.31 1o2iA1 LYS 156 HG3 -0.06 0.13 -0.06 -0.04 1.46 1.44 1o2iA1 LYS 156 HD2 -0.06 -0.01 -0.29 -0.04 1.69 1.29 1o2iA1 LYS 156 HD3 -0.09 -0.06 -0.30 -0.04 1.68 1.19 1o2iA1 LYS 156 HE2 -0.00 -0.03 -0.15 -0.04 2.99 2.77 1o2iA1 LYS 156 HE3 -0.01 0.05 -0.09 -0.04 2.99 2.90 1o2iA1 CYS 157 H -0.50 0.70 0.40 -0.55 8.50 8.55 1o2iA1 CYS 157 HA -0.28 0.30 1.00 -0.75 4.58 4.85 1o2iA1 CYS 157 HB2 -1.20 0.06 -0.01 -0.04 2.97 1.78 1o2iA1 CYS 157 HB3 -0.55 -0.01 -0.06 -0.04 2.97 2.31 1o2iA1 LEU 158 H -0.12 0.50 0.32 -0.55 8.37 8.52 1o2iA1 LEU 158 HA 0.07 0.10 0.69 -0.75 4.35 4.45 1o2iA1 LEU 158 HB2 -0.01 0.07 -0.27 -0.04 1.64 1.39 1o2iA1 LEU 158 HB3 0.01 -0.04 -0.06 -0.04 1.64 1.50 1o2iA1 LEU 158 HG 0.15 0.01 -0.56 -0.04 1.64 1.19 1o2iA1 LEU 158 HD13 0.11 0.00 -0.07 -0.04 0.93 0.94 1o2iA1 LEU 158 HD23 0.12 -0.00 -0.32 -0.04 0.89 0.65 1o2iA1 LYS 159 H 0.19 0.21 0.15 -0.55 8.42 8.41 1o2iA1 LYS 159 HA 0.08 0.32 1.05 -0.75 4.32 5.02 1o2iA1 LYS 159 HB2 0.14 0.00 0.15 -0.04 1.87 2.11 1o2iA1 LYS 159 HB2 0.14 0.00 0.15 -0.04 1.87 2.11 1o2iA1 LYS 159 HB3 0.09 0.00 0.00 -0.04 1.79 1.84 1o2iA1 LYS 159 HB3 0.09 0.00 0.00 -0.04 1.79 1.84 1o2iA1 LYS 159 HG2 0.18 0.00 -0.09 -0.04 1.46 1.50 1o2iA1 LYS 159 HG2 0.18 0.00 -0.09 -0.04 1.46 1.50 1o2iA1 LYS 159 HG3 0.08 0.00 -0.02 -0.04 1.46 1.48 1o2iA1 LYS 159 HG3 0.08 0.00 -0.02 -0.04 1.46 1.48 1o2iA1 LYS 159 HD2 0.05 -0.04 -0.10 -0.04 1.69 1.56 1o2iA1 LYS 159 HD2 0.05 -0.04 -0.10 -0.04 1.69 1.56 1o2iA1 LYS 159 HD3 0.06 0.16 -0.15 -0.04 1.68 1.71 1o2iA1 LYS 159 HD3 0.06 0.16 -0.15 -0.04 1.68 1.71 1o2iA1 LYS 159 HE2 0.09 -0.00 -0.08 -0.04 2.99 2.96 1o2iA1 LYS 159 HE2 0.09 -0.00 -0.08 -0.04 2.99 2.96 1o2iA1 LYS 159 HE3 0.05 -0.01 -0.06 -0.04 2.99 2.94 1o2iA1 LYS 159 HE3 0.05 -0.01 -0.06 -0.04 2.99 2.94 1o2iA1 ALA 160 H 0.03 0.60 0.31 -0.55 8.40 8.80 1o2iA1 ALA 160 HA -0.00 0.18 0.71 -0.75 4.34 4.47 1o2iA1 ALA 160 HB3 -0.03 -0.01 -0.19 -0.04 1.41 1.13 1o2iA1 PRO 161 HA -0.08 0.33 0.91 -0.51 4.44 5.10 1o2iA1 PRO 161 HB2 -0.08 0.02 -0.05 -0.04 2.28 2.13 1o2iA1 PRO 161 HB3 -0.07 0.05 -0.07 -0.04 2.02 1.89 1o2iA1 PRO 161 HG2 -0.21 0.03 0.04 -0.04 2.03 1.84 1o2iA1 PRO 161 HG3 -0.16 0.03 0.05 -0.04 2.03 1.91 1o2iA1 PRO 161 HD2 -0.62 0.14 0.29 -0.04 3.68 3.45 1o2iA1 PRO 161 HD3 -0.39 0.15 0.16 -0.04 3.65 3.52 1o2iA1 ILE 162 H -0.08 0.50 0.18 -0.55 8.25 8.30 1o2iA1 ILE 162 HA 0.03 0.16 0.72 -0.75 4.18 4.33 1o2iA1 ILE 162 HB -0.13 -0.06 0.13 -0.04 1.89 1.78 1o2iA1 ILE 162 HG12 -0.23 0.00 -0.14 -0.04 1.49 1.09 1o2iA1 ILE 162 HG13 -0.15 0.12 -0.05 -0.04 1.21 1.08 1o2iA1 ILE 162 HG23 -0.18 0.04 -0.16 -0.04 0.93 0.58 1o2iA1 ILE 162 HD13 -0.45 -0.01 -0.15 -0.04 0.88 0.23 1o2iA1 LEU 163 H 0.07 0.75 0.30 -0.55 8.37 8.94 1o2iA1 LEU 163 HA -0.02 0.11 0.70 -0.75 4.35 4.38 1o2iA1 LEU 163 HB2 0.05 0.01 -0.08 -0.04 1.64 1.58 1o2iA1 LEU 163 HB3 0.01 -0.11 0.04 -0.04 1.64 1.55 1o2iA1 LEU 163 HG 0.00 0.02 -0.30 -0.04 1.64 1.33 1o2iA1 LEU 163 HD13 0.00 -0.01 -0.28 -0.04 0.93 0.61 1o2iA1 LEU 163 HD23 -0.07 0.06 -0.20 -0.04 0.89 0.64 1o2iA1 SER 164 H 0.00 0.11 0.16 -0.55 8.46 8.19 1o2iA1 SER 164 HA 0.00 0.16 0.53 -0.75 4.49 4.43 1o2iA1 SER 164 HB2 0.01 -0.02 0.16 -0.04 3.95 4.05 1o2iA1 SER 164 HB3 -0.00 0.12 0.15 -0.04 3.93 4.16 1o2iA1 ASP 165 H 0.02 0.19 0.22 -0.55 8.40 8.28 1o2iA1 ASP 165 HA 0.06 0.13 0.47 -0.75 4.63 4.53 1o2iA1 ASP 165 HB2 0.03 0.00 0.18 -0.04 2.71 2.88 1o2iA1 ASP 165 HB2 0.03 0.00 0.18 -0.04 2.71 2.88 1o2iA1 ASP 165 HB3 0.03 0.00 0.04 -0.04 2.70 2.73 1o2iA1 ASP 165 HB3 0.03 0.00 0.04 -0.04 2.70 2.73 1o2iA1 SER 166 H 0.02 0.06 -0.12 -0.55 8.46 7.87 1o2iA1 SER 166 HA 0.02 0.13 0.40 -0.75 4.49 4.29 1o2iA1 SER 166 HB2 0.01 0.00 0.01 -0.04 3.95 3.93 1o2iA1 SER 166 HB2 0.01 0.00 0.01 -0.04 3.95 3.93 1o2iA1 SER 166 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 1o2iA1 SER 166 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 1o2iA1 SER 167 H 0.02 0.02 -0.28 -0.55 8.46 7.67 1o2iA1 SER 167 HA 0.01 0.13 0.40 -0.75 4.49 4.27 1o2iA1 SER 167 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 1o2iA1 SER 167 HB3 0.00 0.06 0.00 -0.04 3.93 3.96 1o2iA1 CYS 168 H 0.04 0.38 -0.29 -0.55 8.50 8.09 1o2iA1 CYS 168 HA 0.08 0.09 0.37 -0.75 4.58 4.36 1o2iA1 CYS 168 HB2 0.08 0.02 0.03 -0.04 2.97 3.05 1o2iA1 CYS 168 HB3 0.08 0.07 0.11 -0.04 2.97 3.19 1o2iA1 LYS 169 H 0.06 0.62 -0.06 -0.55 8.42 8.49 1o2iA1 LYS 169 HA 0.11 0.06 0.32 -0.75 4.32 4.07 1o2iA1 LYS 169 HB2 0.05 0.00 0.08 -0.04 1.87 1.95 1o2iA1 LYS 169 HB2 0.05 0.00 0.08 -0.04 1.87 1.95 1o2iA1 LYS 169 HB3 0.05 0.00 0.00 -0.04 1.79 1.81 1o2iA1 LYS 169 HB3 0.05 0.00 0.00 -0.04 1.79 1.81 1o2iA1 LYS 169 HG2 0.08 0.00 0.03 -0.04 1.46 1.52 1o2iA1 LYS 169 HG2 0.08 0.00 0.03 -0.04 1.46 1.52 1o2iA1 LYS 169 HG3 0.07 0.00 0.04 -0.04 1.46 1.53 1o2iA1 LYS 169 HG3 0.07 0.00 0.04 -0.04 1.46 1.53 1o2iA1 LYS 169 HD2 0.04 0.00 -0.07 -0.04 1.69 1.62 1o2iA1 LYS 169 HD2 0.04 0.00 -0.07 -0.04 1.69 1.62 1o2iA1 LYS 169 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 1o2iA1 LYS 169 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 1o2iA1 LYS 169 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 1o2iA1 LYS 169 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 1o2iA1 LYS 169 HE3 0.06 0.00 -0.09 -0.04 2.99 2.92 1o2iA1 LYS 169 HE3 0.06 0.00 -0.09 -0.04 2.99 2.92 1o2iA1 SER 170 H 0.03 0.26 -0.56 -0.55 8.46 7.64 1o2iA1 SER 170 HA 0.01 0.04 0.49 -0.75 4.49 4.28 1o2iA1 SER 170 HB2 0.01 0.00 0.10 -0.04 3.95 4.02 1o2iA1 SER 170 HB2 0.01 0.00 0.10 -0.04 3.95 4.02 1o2iA1 SER 170 HB3 -0.00 0.00 0.09 -0.04 3.93 3.97 1o2iA1 SER 170 HB3 -0.00 0.00 0.09 -0.04 3.93 3.97 1o2iA1 ALA 171 H -0.01 0.27 -0.33 -0.55 8.40 7.78 1o2iA1 ALA 171 HA -0.16 0.06 0.57 -0.75 4.34 4.06 1o2iA1 ALA 171 HB3 -0.27 0.02 0.13 -0.04 1.41 1.25 1o2iA1 TYR 172 H 0.07 0.29 -0.26 -0.55 8.29 7.85 1o2iA1 TYR 172 HA 0.10 0.21 0.78 -0.75 4.56 4.89 1o2iA1 TYR 172 HB2 0.11 -0.05 0.03 -0.04 3.06 3.10 1o2iA1 TYR 172 HB3 0.28 -0.05 0.02 -0.04 2.98 3.19 1o2iA1 TYR 172 HD2 0.09 0.01 -0.08 -0.04 7.15 7.13 1o2iA1 TYR 172 HE2 -0.01 -0.01 -0.13 -0.04 6.85 6.66 1o2iA1 PRO 173 HA 0.08 0.08 0.41 -0.51 4.44 4.51 1o2iA1 PRO 173 HB2 0.04 -0.04 0.01 -0.04 2.28 2.26 1o2iA1 PRO 173 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 1o2iA1 PRO 173 HG2 0.05 -0.02 0.04 -0.04 2.03 2.06 1o2iA1 PRO 173 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 1o2iA1 PRO 173 HD2 0.04 0.20 -0.14 -0.04 3.68 3.75 1o2iA1 PRO 173 HD3 0.02 0.31 -0.42 -0.04 3.65 3.52 1o2iA1 GLY 174 H 0.07 0.11 0.25 -0.55 8.43 8.31 1o2iA1 GLY 174 HA2 0.04 -0.03 0.34 -0.51 4.01 3.85 1o2iA1 GLY 174 HA3 0.04 0.08 0.40 -0.51 4.01 4.02 1o2iA1 GLN 175 H 0.14 0.33 -0.20 -0.55 8.47 8.19 1o2iA1 GLN 175 HA 0.03 0.15 0.83 -0.75 4.36 4.62 1o2iA1 GLN 175 HB2 0.32 0.00 -0.10 -0.04 2.15 2.33 1o2iA1 GLN 175 HB2 0.32 0.00 -0.10 -0.04 2.15 2.33 1o2iA1 GLN 175 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 1o2iA1 GLN 175 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 1o2iA1 GLN 175 HG2 0.01 0.00 -0.22 -0.04 2.40 2.14 1o2iA1 GLN 175 HG2 0.01 0.00 -0.22 -0.04 2.40 2.14 1o2iA1 GLN 175 HG3 0.12 0.00 -0.42 -0.04 2.39 2.05 1o2iA1 GLN 175 HG3 0.12 0.00 -0.42 -0.04 2.39 2.05 1o2iA1 GLN 175 HE21 0.19 -0.05 -0.05 -0.04 6.97 7.02 1o2iA1 GLN 175 HE21 0.19 -0.05 -0.05 -0.04 6.97 7.02 1o2iA1 GLN 175 HE22 0.21 0.00 -0.12 -0.04 7.69 7.74 1o2iA1 GLN 175 HE22 0.21 0.00 -0.12 -0.04 7.69 7.74 1o2iA1 ILE 176 H 0.13 0.03 0.05 -0.55 8.25 7.92 1o2iA1 ILE 176 HA 0.19 0.14 0.82 -0.75 4.18 4.57 1o2iA1 ILE 176 HB 0.11 -0.06 0.08 -0.04 1.89 1.98 1o2iA1 ILE 176 HG12 0.23 0.13 -0.10 -0.04 1.49 1.71 1o2iA1 ILE 176 HG13 0.16 -0.04 -0.33 -0.04 1.21 0.95 1o2iA1 ILE 176 HG23 0.09 -0.00 -0.20 -0.04 0.93 0.77 1o2iA1 ILE 176 HD13 0.05 0.03 -0.22 -0.04 0.88 0.69 1o2iA1 THR 177 H 0.11 0.14 0.10 -0.55 8.28 8.09 1o2iA1 THR 177 HA 0.05 0.24 0.75 -0.75 4.39 4.67 1o2iA1 THR 177 HB 0.03 -0.02 0.11 -0.04 4.32 4.40 1o2iA1 THR 177 HG23 0.03 0.07 -0.15 -0.04 1.22 1.13 1o2iA1 SER 178 H 0.03 0.19 0.16 -0.55 8.46 8.29 1o2iA1 SER 178 HA 0.05 0.17 0.49 -0.75 4.49 4.44 1o2iA1 SER 178 HB2 0.00 0.03 0.14 -0.04 3.95 4.08 1o2iA1 SER 178 HB3 0.01 0.03 0.14 -0.04 3.93 4.07 1o2iA1 ASN 179 H 0.06 -0.03 -0.55 -0.55 8.53 7.46 1o2iA1 ASN 179 HA 0.07 0.21 0.78 -0.75 4.76 5.06 1o2iA1 ASN 179 HB2 0.11 -0.08 0.09 -0.04 2.88 2.96 1o2iA1 ASN 179 HB3 0.25 -0.01 0.22 -0.04 2.79 3.21 1o2iA1 ASN 179 HD21 -0.04 0.07 -0.03 -0.04 7.03 7.00 1o2iA1 ASN 179 HD22 0.03 -0.05 0.01 -0.04 7.74 7.69 1o2iA1 MET 180 H 0.10 0.36 -0.44 -0.55 8.47 7.95 1o2iA1 MET 180 HA 0.05 0.33 0.98 -0.75 4.52 5.13 1o2iA1 MET 180 HB2 0.09 -0.00 0.04 -0.04 2.15 2.23 1o2iA1 MET 180 HB3 -0.01 0.03 0.04 -0.04 2.03 2.05 1o2iA1 MET 180 HG2 0.15 0.08 -0.09 -0.04 2.63 2.72 1o2iA1 MET 180 HG3 0.13 -0.24 -0.33 -0.04 2.56 2.08 1o2iA1 MET 180 HE3 0.13 0.02 -0.15 -0.04 2.10 2.06 1o2iA1 PHE 181 H -0.20 0.53 0.34 -0.55 8.34 8.45 1o2iA1 PHE 181 HA 0.03 0.10 0.56 -0.75 4.62 4.55 1o2iA1 PHE 181 HB2 0.02 0.03 0.08 -0.04 3.15 3.24 1o2iA1 PHE 181 HB3 0.03 0.04 -0.10 -0.04 3.06 2.99 1o2iA1 PHE 181 HD2 0.03 0.08 -0.38 -0.04 7.28 6.97 1o2iA1 PHE 181 HE2 -0.09 0.11 -0.24 -0.04 7.38 7.13 1o2iA1 PHE 181 HZ -0.10 -0.06 -0.29 -0.04 7.32 6.83 1o2iA1 CYS 182 H 0.21 0.14 0.14 -0.55 8.50 8.44 1o2iA1 CYS 182 HA 0.02 0.39 1.01 -0.75 4.58 5.25 1o2iA1 CYS 182 HB2 0.09 -0.12 0.01 -0.04 2.97 2.91 1o2iA1 CYS 182 HB3 0.07 0.05 -0.07 -0.04 2.97 2.97 1o2iA1 ALA 183 H 0.20 0.63 0.24 -0.55 8.40 8.93 1o2iA1 ALA 183 HA 0.04 0.17 0.83 -0.75 4.34 4.63 1o2iA1 ALA 183 HB3 -0.06 -0.01 -0.25 -0.04 1.41 1.04 1o2iA1 GLY 184 H -0.16 0.61 0.22 -0.55 8.43 8.56 1o2iA1 GLY 184 HA2 -0.14 0.06 0.29 -0.51 4.01 3.70 1o2iA1 GLY 184 HA3 0.01 0.09 0.96 -0.51 4.01 4.56 1o2iA1 TYR 184 H 0.13 0.30 0.16 -0.55 8.29 8.34 1o2iA1 TYR 184 HA 0.02 0.14 0.91 -0.75 4.56 4.87 1o2iA1 TYR 184 HB2 0.02 0.08 0.11 -0.04 3.06 3.23 1o2iA1 TYR 184 HB3 0.01 -0.04 0.04 -0.04 2.98 2.95 1o2iA1 TYR 184 HD2 0.02 0.02 -0.01 -0.04 7.15 7.14 1o2iA1 TYR 184 HE2 0.02 0.03 -0.01 -0.04 6.85 6.85 1o2iA1 LEU 185 H 0.06 0.22 0.12 -0.55 8.37 8.23 1o2iA1 LEU 185 HA 0.03 0.11 0.44 -0.75 4.35 4.18 1o2iA1 LEU 185 HB2 0.03 0.02 0.08 -0.04 1.64 1.72 1o2iA1 LEU 185 HB3 0.01 0.04 0.11 -0.04 1.64 1.76 1o2iA1 LEU 185 HG 0.01 -0.04 0.00 -0.04 1.64 1.57 1o2iA1 LEU 185 HD13 0.00 0.00 -0.00 -0.04 0.93 0.89 1o2iA1 LEU 185 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 1o2iA1 GLU 186 H 0.11 0.02 -0.28 -0.55 8.60 7.91 1o2iA1 GLU 186 HA 0.03 0.07 0.50 -0.75 4.29 4.13 1o2iA1 GLU 186 HB2 0.02 0.03 0.11 -0.04 2.09 2.22 1o2iA1 GLU 186 HB3 0.04 -0.06 0.08 -0.04 1.99 2.01 1o2iA1 GLU 186 HG2 0.04 0.28 -0.15 -0.04 2.34 2.46 1o2iA1 GLU 186 HG3 0.00 0.01 -0.04 -0.04 2.34 2.28 1o2iA1 GLY 187 H 0.09 0.18 -0.63 -0.55 8.43 7.52 1o2iA1 GLY 187 HA2 0.05 0.09 -0.13 -0.51 4.01 3.51 1o2iA1 GLY 187 HA3 0.03 0.09 0.27 -0.51 4.01 3.90 1o2iA1 GLY 188 H 0.02 0.60 0.15 -0.55 8.43 8.66 1o2iA1 GLY 188 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.83 1o2iA1 GLY 188 HA3 -0.02 0.15 0.59 -0.51 4.01 4.22 1o2iA1 LYS 188 H 0.05 0.16 -0.40 -0.55 8.42 7.68 1o2iA1 LYS 188 HA 0.02 0.44 0.77 -0.75 4.32 4.79 1o2iA1 LYS 188 HB2 -0.01 -0.14 0.04 -0.04 1.87 1.72 1o2iA1 LYS 188 HB3 0.03 0.05 0.01 -0.04 1.79 1.84 1o2iA1 LYS 188 HG2 -0.10 0.18 -0.07 -0.04 1.46 1.43 1o2iA1 LYS 188 HG3 -0.22 -0.10 -0.33 -0.04 1.46 0.77 1o2iA1 LYS 188 HD2 -0.85 -0.08 -0.01 -0.04 1.69 0.71 1o2iA1 LYS 188 HD3 -0.16 0.12 0.05 -0.04 1.68 1.65 1o2iA1 LYS 188 HE2 -0.22 -0.04 0.02 -0.04 2.99 2.70 1o2iA1 LYS 188 HE3 -0.16 0.04 0.01 -0.04 2.99 2.84 1o2iA1 ASP 189 H 0.06 0.66 0.21 -0.55 8.40 8.79 1o2iA1 ASP 189 HA 0.13 0.02 0.45 -0.75 4.63 4.47 1o2iA1 ASP 189 HB2 0.08 0.05 -0.26 -0.04 2.71 2.54 1o2iA1 ASP 189 HB3 0.06 0.03 -0.11 -0.04 2.70 2.64 1o2iA1 SER 190 H 0.11 0.07 0.12 -0.55 8.46 8.21 1o2iA1 SER 190 HA 0.06 0.23 0.69 -0.75 4.49 4.72 1o2iA1 SER 190 HB2 0.10 0.01 -0.01 -0.04 3.95 4.00 1o2iA1 SER 190 HB3 0.16 0.02 -0.06 -0.04 3.93 4.01 1o2iA1 CYS 191 H 0.07 0.23 0.06 -0.55 8.50 8.31 1o2iA1 CYS 191 HA 0.05 0.14 0.49 -0.75 4.58 4.51 1o2iA1 CYS 191 HB2 0.03 0.03 -0.61 -0.04 2.97 2.38 1o2iA1 CYS 191 HB3 0.03 0.28 -0.22 -0.04 2.97 3.02 1o2iA1 GLN 192 H 0.08 0.20 0.08 -0.55 8.47 8.28 1o2iA1 GLN 192 HA 0.15 -0.02 0.42 -0.75 4.36 4.16 1o2iA1 GLN 192 HB2 0.13 0.05 0.13 -0.04 2.15 2.41 1o2iA1 GLN 192 HB3 0.12 0.02 0.19 -0.04 2.02 2.31 1o2iA1 GLN 192 HG2 0.32 -0.02 -0.06 -0.04 2.40 2.60 1o2iA1 GLN 192 HG3 0.21 0.05 -0.08 -0.04 2.39 2.53 1o2iA1 GLN 192 HE21 0.10 0.00 0.00 -0.04 6.97 7.03 1o2iA1 GLN 192 HE22 0.14 0.04 -0.01 -0.04 7.69 7.82 1o2iA1 GLY 193 H 0.20 0.12 0.26 -0.55 8.43 8.46 1o2iA1 GLY 193 HA2 0.25 0.18 0.26 -0.51 4.01 4.18 1o2iA1 GLY 193 HA3 0.38 0.18 0.69 -0.51 4.01 4.75 1o2iA1 ASP 194 H 0.17 0.44 0.02 -0.55 8.40 8.49 1o2iA1 ASP 194 HA 0.17 0.08 0.74 -0.75 4.63 4.87 1o2iA1 ASP 194 HB2 0.10 0.05 0.06 -0.04 2.71 2.89 1o2iA1 ASP 194 HB3 0.09 -0.00 0.03 -0.04 2.70 2.78 1o2iA1 SER 195 H 0.15 -0.06 0.01 -0.55 8.46 8.01 1o2iA1 SER 195 HA 0.10 0.08 0.30 -0.75 4.49 4.22 1o2iA1 SER 195 HB2 0.10 0.01 0.08 -0.04 3.95 4.10 1o2iA1 SER 195 HB3 -0.03 0.04 0.03 -0.04 3.93 3.94 1o2iA1 GLY 196 H 0.04 0.68 0.32 -0.55 8.43 8.92 1o2iA1 GLY 196 HA2 -0.01 -0.12 0.43 -0.51 4.01 3.81 1o2iA1 GLY 196 HA3 -0.02 0.21 0.68 -0.51 4.01 4.37 1o2iA1 GLY 197 H 0.08 0.40 -0.29 -0.55 8.43 8.08 1o2iA1 GLY 197 HA2 0.09 0.07 0.41 -0.51 4.01 4.07 1o2iA1 GLY 197 HA3 0.09 0.16 0.44 -0.51 4.01 4.19 1o2iA1 PRO 198 HA 0.09 0.21 0.47 -0.51 4.44 4.70 1o2iA1 PRO 198 HB2 0.17 -0.01 -0.15 -0.04 2.28 2.25 1o2iA1 PRO 198 HB3 0.14 0.04 0.01 -0.04 2.02 2.17 1o2iA1 PRO 198 HG2 0.20 -0.02 0.07 -0.04 2.03 2.25 1o2iA1 PRO 198 HG3 0.28 0.08 0.05 -0.04 2.03 2.40 1o2iA1 PRO 198 HD2 0.06 0.21 0.31 -0.04 3.68 4.21 1o2iA1 PRO 198 HD3 0.10 0.17 0.28 -0.04 3.65 4.16 1o2iA1 VAL 199 H 0.06 0.41 0.17 -0.55 8.24 8.33 1o2iA1 VAL 199 HA -0.00 0.31 0.74 -0.75 4.13 4.43 1o2iA1 VAL 199 HB 0.10 -0.19 0.13 -0.04 2.12 2.13 1o2iA1 VAL 199 HG13 -0.03 0.00 -0.25 -0.04 0.97 0.65 1o2iA1 VAL 199 HG23 -0.15 0.03 -0.39 -0.04 0.95 0.40 1o2iA1 VAL 200 H 0.02 0.67 0.23 -0.55 8.24 8.62 1o2iA1 VAL 200 HA -0.04 0.24 1.10 -0.75 4.13 4.67 1o2iA1 VAL 200 HB 0.05 0.05 0.13 -0.04 2.12 2.31 1o2iA1 VAL 200 HG13 -0.08 -0.01 -0.25 -0.04 0.97 0.58 1o2iA1 VAL 200 HG23 -0.26 -0.00 -0.23 -0.04 0.95 0.42 1o2iA1 CYS 201 H -0.04 0.68 0.32 -0.55 8.50 8.91 1o2iA1 CYS 201 HA -0.03 0.22 1.02 -0.75 4.58 5.04 1o2iA1 CYS 201 HB2 -0.06 0.00 0.05 -0.04 2.97 2.91 1o2iA1 CYS 201 HB3 -0.06 0.09 -0.05 -0.04 2.97 2.90 1o2iA1 SER 202 H -0.02 0.26 0.18 -0.55 8.46 8.33 1o2iA1 SER 202 HA -0.01 0.05 0.35 -0.75 4.49 4.13 1o2iA1 SER 202 HB2 -0.03 0.00 -0.08 -0.04 3.95 3.80 1o2iA1 SER 202 HB2 -0.03 0.00 -0.08 -0.04 3.95 3.80 1o2iA1 SER 202 HB3 -0.02 0.00 0.20 -0.04 3.93 4.07 1o2iA1 SER 202 HB3 -0.02 0.00 0.20 -0.04 3.93 4.07 1o2iA1 GLY 203 H -0.02 0.03 -0.32 -0.55 8.43 7.58 1o2iA1 GLY 203 HA2 -0.04 -0.01 0.22 -0.51 4.01 3.68 1o2iA1 GLY 203 HA3 -0.02 0.08 0.36 -0.51 4.01 3.92 1o2iA1 LYS 204 H -0.05 0.36 -0.34 -0.55 8.42 7.84 1o2iA1 LYS 204 HA -0.06 0.30 0.81 -0.75 4.32 4.62 1o2iA1 LYS 204 HB2 -0.04 -0.01 -0.04 -0.04 1.87 1.74 1o2iA1 LYS 204 HB3 -0.03 -0.02 -0.20 -0.04 1.79 1.50 1o2iA1 LYS 204 HG2 -0.03 0.17 -0.21 -0.04 1.46 1.35 1o2iA1 LYS 204 HG3 -0.02 -0.12 -0.05 -0.04 1.46 1.22 1o2iA1 LYS 204 HD2 -0.02 0.15 -0.29 -0.04 1.69 1.49 1o2iA1 LYS 204 HD3 -0.03 0.14 -0.20 -0.04 1.68 1.56 1o2iA1 LYS 204 HE2 -0.02 -0.12 -0.00 -0.04 2.99 2.81 1o2iA1 LYS 204 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1o2iA1 LEU 209 H -0.05 0.75 0.22 -0.55 8.37 8.74 1o2iA1 LEU 209 HA -0.06 0.06 0.64 -0.75 4.35 4.23 1o2iA1 LEU 209 HB2 -0.09 0.02 -0.01 -0.04 1.64 1.52 1o2iA1 LEU 209 HB3 -0.01 -0.01 0.16 -0.04 1.64 1.74 1o2iA1 LEU 209 HG 0.05 -0.04 -0.21 -0.04 1.64 1.40 1o2iA1 LEU 209 HD13 0.01 0.03 0.00 -0.04 0.93 0.93 1o2iA1 LEU 209 HD23 0.04 0.00 -0.09 -0.04 0.89 0.80 1o2iA1 GLN 210 H 0.01 0.48 0.48 -0.55 8.47 8.90 1o2iA1 GLN 210 HA 0.04 0.09 0.88 -0.75 4.36 4.61 1o2iA1 GLN 210 HB2 -0.04 0.04 0.03 -0.04 2.15 2.14 1o2iA1 GLN 210 HB3 -0.13 -0.10 0.05 -0.04 2.02 1.80 1o2iA1 GLN 210 HG2 -0.04 0.10 -0.18 -0.04 2.40 2.23 1o2iA1 GLN 210 HG3 -0.09 -0.02 -0.02 -0.04 2.39 2.22 1o2iA1 GLN 210 HE21 -0.04 0.35 0.07 -0.04 6.97 7.31 1o2iA1 GLN 210 HE22 -0.05 0.05 -0.06 -0.04 7.69 7.59 1o2iA1 GLY 211 H 0.12 0.41 0.28 -0.55 8.43 8.70 1o2iA1 GLY 211 HA2 0.28 0.40 0.95 -0.51 4.01 5.14 1o2iA1 GLY 211 HA3 0.32 -0.04 0.25 -0.51 4.01 4.03 1o2iA1 ILE 212 H 0.12 0.27 0.26 -0.55 8.25 8.35 1o2iA1 ILE 212 HA 0.11 0.44 0.76 -0.75 4.18 4.74 1o2iA1 ILE 212 HB 0.06 -0.10 0.09 -0.04 1.89 1.89 1o2iA1 ILE 212 HG12 0.07 0.11 -0.18 -0.04 1.49 1.45 1o2iA1 ILE 212 HG13 0.09 -0.12 -0.42 -0.04 1.21 0.72 1o2iA1 ILE 212 HG23 0.04 0.09 -0.24 -0.04 0.93 0.78 1o2iA1 ILE 212 HD13 0.02 0.03 -0.07 -0.04 0.88 0.82 1o2iA1 VAL 213 H 0.14 0.66 0.05 -0.55 8.24 8.54 1o2iA1 VAL 213 HA 0.07 0.03 0.43 -0.75 4.13 3.90 1o2iA1 VAL 213 HB 0.10 -0.15 0.11 -0.04 2.12 2.14 1o2iA1 VAL 213 HG13 0.05 -0.01 -0.30 -0.04 0.97 0.67 1o2iA1 VAL 213 HG23 0.21 0.09 -0.16 -0.04 0.95 1.05 1o2iA1 SER 214 H -0.34 0.37 0.41 -0.55 8.46 8.36 1o2iA1 SER 214 HA 0.21 0.09 1.05 -0.75 4.49 5.09 1o2iA1 SER 214 HB2 0.05 -0.05 0.02 -0.04 3.95 3.93 1o2iA1 SER 214 HB3 -0.04 0.06 0.08 -0.04 3.93 3.99 1o2iA1 TRP 215 H -0.37 0.45 0.34 -0.55 7.97 7.84 1o2iA1 TRP 215 HA -0.11 0.13 0.68 -0.75 4.62 4.57 1o2iA1 TRP 215 HB2 -0.15 0.01 0.17 -0.04 3.23 3.22 1o2iA1 TRP 215 HB3 -0.16 0.07 -0.14 -0.04 3.23 2.95 1o2iA1 TRP 215 HD1 -0.12 -0.09 -0.13 -0.04 7.22 6.84 1o2iA1 TRP 215 HE1 -0.14 -0.02 -0.07 -0.04 10.20 9.93 1o2iA1 TRP 215 HE3 -0.21 0.07 -0.13 -0.04 7.59 7.29 1o2iA1 TRP 215 HZ2 -0.22 0.08 -0.10 -0.04 7.44 7.16 1o2iA1 TRP 215 HZ3 -0.41 0.01 -0.16 -0.04 7.13 6.53 1o2iA1 TRP 215 HH2 -0.48 0.01 -0.13 -0.04 7.19 6.55 1o2iA1 GLY 216 H 0.32 0.36 0.25 -0.55 8.43 8.82 1o2iA1 GLY 216 HA2 -0.31 0.12 0.37 -0.51 4.01 3.68 1o2iA1 GLY 216 HA3 -0.06 0.08 0.32 -0.51 4.01 3.84 1o2iA1 SER 217 H 0.19 0.31 -0.00 -0.55 8.46 8.41 1o2iA1 SER 217 HA 0.18 0.08 0.87 -0.75 4.49 4.87 1o2iA1 SER 217 HB2 0.44 0.03 0.02 -0.04 3.95 4.39 1o2iA1 SER 217 HB3 0.18 0.02 0.16 -0.04 3.93 4.25 1o2iA1 GLY 219 H 0.09 0.13 0.06 -0.55 8.43 8.17 1o2iA1 GLY 219 HA2 0.06 0.03 0.31 -0.51 4.01 3.89 1o2iA1 GLY 219 HA3 0.06 0.08 0.47 -0.51 4.01 4.11 1o2iA1 CYS 220 H 0.04 0.28 0.17 -0.55 8.50 8.44 1o2iA1 CYS 220 HA 0.04 0.15 0.67 -0.75 4.58 4.69 1o2iA1 CYS 220 HB2 0.02 0.00 0.01 -0.04 2.97 2.96 1o2iA1 CYS 220 HB3 0.03 0.08 -0.15 -0.04 2.97 2.89 1o2iA1 ALA 221 H 0.05 0.22 0.01 -0.55 8.40 8.13 1o2iA1 ALA 221 HA 0.06 0.10 0.14 -0.75 4.34 3.88 1o2iA1 ALA 221 HB3 0.03 -0.02 -0.22 -0.04 1.41 1.16 1o2iA1 GLN 221 H 0.04 0.15 -0.30 -0.55 8.47 7.81 1o2iA1 GLN 221 HA 0.02 0.10 0.65 -0.75 4.36 4.37 1o2iA1 GLN 221 HB2 0.03 0.10 -0.01 -0.04 2.15 2.23 1o2iA1 GLN 221 HB3 0.02 0.00 0.06 -0.04 2.02 2.07 1o2iA1 GLN 221 HG2 0.04 -0.07 -0.08 -0.04 2.40 2.25 1o2iA1 GLN 221 HG3 0.03 0.01 -0.01 -0.04 2.39 2.38 1o2iA1 GLN 221 HE21 0.02 0.18 -0.06 -0.04 6.97 7.08 1o2iA1 GLN 221 HE22 0.02 -0.06 -0.07 -0.04 7.69 7.54 1o2iA1 LYS 222 H 0.01 0.08 0.12 -0.55 8.42 8.09 1o2iA1 LYS 222 HA 0.02 0.10 0.21 -0.75 4.32 3.90 1o2iA1 LYS 222 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 1o2iA1 LYS 222 HB3 0.00 -0.04 0.09 -0.04 1.79 1.81 1o2iA1 LYS 222 HG2 0.00 0.00 -0.10 -0.04 1.46 1.32 1o2iA1 LYS 222 HG3 0.01 0.07 0.10 -0.04 1.46 1.60 1o2iA1 LYS 222 HD2 0.01 0.02 0.03 -0.04 1.69 1.70 1o2iA1 LYS 222 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1o2iA1 LYS 222 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1o2iA1 LYS 222 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 1o2iA1 ASN 223 H 0.01 0.68 0.32 -0.55 8.53 9.00 1o2iA1 ASN 223 HA -0.03 -0.10 0.37 -0.75 4.76 4.25 1o2iA1 ASN 223 HB2 -0.04 0.15 -0.07 -0.04 2.88 2.88 1o2iA1 ASN 223 HB3 -0.06 0.00 0.21 -0.04 2.79 2.90 1o2iA1 ASN 223 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.95 1o2iA1 ASN 223 HD22 -0.01 -0.06 0.10 -0.04 7.74 7.73 1o2iA1 LYS 224 H -0.01 0.28 -0.63 -0.55 8.42 7.51 1o2iA1 LYS 224 HA -0.23 0.18 0.73 -0.75 4.32 4.25 1o2iA1 LYS 224 HB2 0.03 -0.06 -0.01 -0.04 1.87 1.79 1o2iA1 LYS 224 HB3 0.10 -0.07 0.12 -0.04 1.79 1.90 1o2iA1 LYS 224 HG2 -0.05 0.13 -0.36 -0.04 1.46 1.14 1o2iA1 LYS 224 HG3 0.02 -0.08 -0.06 -0.04 1.46 1.30 1o2iA1 LYS 224 HD2 -0.07 -0.10 0.02 -0.04 1.69 1.50 1o2iA1 LYS 224 HD3 -0.38 0.20 0.10 -0.04 1.68 1.56 1o2iA1 LYS 224 HE2 -0.10 0.00 -0.02 -0.04 2.99 2.83 1o2iA1 LYS 224 HE3 -0.02 -0.11 -0.01 -0.04 2.99 2.80 1o2iA1 PRO 225 HA 0.06 0.03 0.37 -0.51 4.44 4.40 1o2iA1 PRO 225 HB2 0.06 0.09 -0.11 -0.04 2.28 2.27 1o2iA1 PRO 225 HB3 0.03 -0.09 -0.21 -0.04 2.02 1.70 1o2iA1 PRO 225 HG2 0.16 0.06 -0.14 -0.04 2.03 2.07 1o2iA1 PRO 225 HG3 0.03 -0.04 -0.16 -0.04 2.03 1.82 1o2iA1 PRO 225 HD2 -0.15 0.25 -0.06 -0.04 3.68 3.68 1o2iA1 PRO 225 HD3 -0.03 0.00 -0.34 -0.04 3.65 3.24 1o2iA1 GLY 226 H 0.07 0.19 0.30 -0.55 8.43 8.44 1o2iA1 GLY 226 HA2 -0.25 0.15 0.68 -0.51 4.01 4.08 1o2iA1 GLY 226 HA3 -0.14 -0.06 0.40 -0.51 4.01 3.69 1o2iA1 VAL 227 H -0.85 0.76 0.44 -0.55 8.24 8.04 1o2iA1 VAL 227 HA -0.51 0.21 0.98 -0.75 4.13 4.06 1o2iA1 VAL 227 HB -2.23 -0.06 0.05 -0.04 2.12 -0.16 1o2iA1 VAL 227 HG13 -0.49 0.00 -0.08 -0.04 0.97 0.36 1o2iA1 VAL 227 HG23 -1.58 0.03 -0.22 -0.04 0.95 -0.86 1o2iA1 TYR 228 H -0.47 0.66 0.38 -0.55 8.29 8.31 1o2iA1 TYR 228 HA -0.27 0.17 1.03 -0.75 4.56 4.73 1o2iA1 TYR 228 HB2 -1.78 0.02 -0.07 -0.04 3.06 1.19 1o2iA1 TYR 228 HB3 -0.51 -0.05 -0.07 -0.04 2.98 2.31 1o2iA1 TYR 228 HD2 -0.27 0.08 -0.36 -0.04 7.15 6.56 1o2iA1 TYR 228 HE2 -0.07 0.09 -0.15 -0.04 6.85 6.68 1o2iA1 THR 229 H -0.00 0.56 0.35 -0.55 8.28 8.64 1o2iA1 THR 229 HA 0.07 0.23 0.78 -0.75 4.39 4.70 1o2iA1 THR 229 HB 0.05 -0.07 0.13 -0.04 4.32 4.39 1o2iA1 THR 229 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.99 1o2iA1 LYS 230 H 0.21 0.66 0.17 -0.55 8.42 8.90 1o2iA1 LYS 230 HA 0.48 0.17 0.52 -0.75 4.32 4.73 1o2iA1 LYS 230 HB2 0.31 0.00 -0.29 -0.04 1.87 1.85 1o2iA1 LYS 230 HB2 0.31 0.00 -0.29 -0.04 1.87 1.85 1o2iA1 LYS 230 HB3 0.18 0.00 0.10 -0.04 1.79 2.03 1o2iA1 LYS 230 HB3 0.18 0.00 0.10 -0.04 1.79 2.03 1o2iA1 LYS 230 HG2 0.11 0.00 -0.07 -0.04 1.46 1.45 1o2iA1 LYS 230 HG2 0.11 0.00 -0.07 -0.04 1.46 1.45 1o2iA1 LYS 230 HG3 0.17 0.00 -0.02 -0.04 1.46 1.57 1o2iA1 LYS 230 HG3 0.17 0.00 -0.02 -0.04 1.46 1.57 1o2iA1 LYS 230 HD2 0.06 0.00 0.09 -0.04 1.69 1.79 1o2iA1 LYS 230 HD2 0.06 0.00 0.09 -0.04 1.69 1.79 1o2iA1 LYS 230 HD3 0.04 0.00 0.00 -0.04 1.68 1.68 1o2iA1 LYS 230 HD3 0.04 0.00 0.00 -0.04 1.68 1.68 1o2iA1 LYS 230 HE2 0.15 -0.07 -0.08 -0.04 2.99 2.95 1o2iA1 LYS 230 HE2 0.15 -0.07 -0.08 -0.04 2.99 2.95 1o2iA1 LYS 230 HE3 0.18 0.00 -0.19 -0.04 2.99 2.94 1o2iA1 LYS 230 HE3 0.18 0.00 -0.19 -0.04 2.99 2.94 1o2iA1 VAL 231 H 0.27 0.67 0.24 -0.55 8.24 8.87 1o2iA1 VAL 231 HA 0.32 0.01 0.24 -0.75 4.13 3.95 1o2iA1 VAL 231 HB 0.13 0.10 -0.07 -0.04 2.12 2.24 1o2iA1 VAL 231 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.92 1o2iA1 VAL 231 HG23 0.14 0.04 -0.31 -0.04 0.95 0.78 1o2iA1 CYS 232 H 0.10 0.17 -0.16 -0.55 8.50 8.07 1o2iA1 CYS 232 HA 0.05 0.11 0.28 -0.75 4.58 4.27 1o2iA1 CYS 232 HB2 0.01 0.01 -0.16 -0.04 2.97 2.78 1o2iA1 CYS 232 HB3 0.01 0.04 -0.03 -0.04 2.97 2.96 1o2iA1 ASN 233 H 0.04 0.32 -0.51 -0.55 8.53 7.83 1o2iA1 ASN 233 HA -0.10 0.07 0.50 -0.75 4.76 4.47 1o2iA1 ASN 233 HB2 -0.46 0.14 0.04 -0.04 2.88 2.57 1o2iA1 ASN 233 HB3 -0.45 -0.05 0.09 -0.04 2.79 2.33 1o2iA1 ASN 233 HD21 -0.03 0.22 0.07 -0.04 7.03 7.25 1o2iA1 ASN 233 HD22 -0.12 -0.12 -0.01 -0.04 7.74 7.45 1o2iA1 TYR 234 H 0.13 0.59 -0.35 -0.55 8.29 8.11 1o2iA1 TYR 234 HA 0.17 0.11 0.78 -0.75 4.56 4.87 1o2iA1 TYR 234 HB2 0.15 0.12 0.01 -0.04 3.06 3.30 1o2iA1 TYR 234 HB3 0.33 -0.08 0.09 -0.04 2.98 3.28 1o2iA1 TYR 234 HD2 -0.04 0.05 -0.08 -0.04 7.15 7.03 1o2iA1 TYR 234 HE2 -0.32 0.01 -0.05 -0.04 6.85 6.45 1o2iA1 VAL 235 H 0.12 0.35 -0.13 -0.55 8.24 8.03 1o2iA1 VAL 235 HA 0.11 0.05 0.39 -0.75 4.13 3.93 1o2iA1 VAL 235 HB 0.05 0.03 0.10 -0.04 2.12 2.26 1o2iA1 VAL 235 HG13 0.02 0.02 -0.04 -0.04 0.97 0.93 1o2iA1 VAL 235 HG23 0.06 0.08 0.04 -0.04 0.95 1.09 1o2iA1 SER 236 H 0.09 0.19 -0.15 -0.55 8.46 8.04 1o2iA1 SER 236 HA 0.02 0.09 0.43 -0.75 4.49 4.27 1o2iA1 SER 236 HB2 0.06 0.00 -0.03 -0.04 3.95 3.93 1o2iA1 SER 236 HB2 0.06 0.00 -0.03 -0.04 3.95 3.93 1o2iA1 SER 236 HB3 0.04 0.00 0.06 -0.04 3.93 3.99 1o2iA1 SER 236 HB3 0.04 0.00 0.06 -0.04 3.93 3.99 1o2iA1 TRP 237 H 0.30 0.10 -0.34 -0.55 7.97 7.48 1o2iA1 TRP 237 HA 0.03 0.05 0.41 -0.75 4.62 4.35 1o2iA1 TRP 237 HB2 0.16 -0.00 0.09 -0.04 3.23 3.44 1o2iA1 TRP 237 HB3 0.22 0.13 0.12 -0.04 3.23 3.66 1o2iA1 TRP 237 HD1 0.02 0.00 0.02 -0.04 7.22 7.22 1o2iA1 TRP 237 HE1 -0.14 0.03 -0.00 -0.04 10.20 10.04 1o2iA1 TRP 237 HE3 0.15 0.05 -0.12 -0.04 7.59 7.63 1o2iA1 TRP 237 HZ2 -0.10 0.06 -0.11 -0.04 7.44 7.25 1o2iA1 TRP 237 HZ3 0.03 -0.02 -0.18 -0.04 7.13 6.93 1o2iA1 TRP 237 HH2 0.03 0.12 -0.16 -0.04 7.19 7.15 1o2iA1 ILE 238 H 0.25 0.60 -0.11 -0.55 8.25 8.43 1o2iA1 ILE 238 HA -0.53 0.01 0.37 -0.75 4.18 3.28 1o2iA1 ILE 238 HB 0.03 0.10 0.14 -0.04 1.89 2.12 1o2iA1 ILE 238 HG12 0.15 -0.03 -0.04 -0.04 1.49 1.52 1o2iA1 ILE 238 HG13 0.45 0.07 0.01 -0.04 1.21 1.69 1o2iA1 ILE 238 HG23 -0.14 -0.01 -0.16 -0.04 0.93 0.58 1o2iA1 ILE 238 HD13 0.16 -0.01 -0.11 -0.04 0.88 0.87 1o2iA1 LYS 239 H -0.09 0.56 -0.10 -0.55 8.42 8.24 1o2iA1 LYS 239 HA -0.21 0.01 0.42 -0.75 4.32 3.79 1o2iA1 LYS 239 HB2 -0.07 0.05 0.17 -0.04 1.87 1.98 1o2iA1 LYS 239 HB3 -0.09 -0.03 -0.01 -0.04 1.79 1.63 1o2iA1 LYS 239 HG2 -0.08 -0.04 0.03 -0.04 1.46 1.34 1o2iA1 LYS 239 HG3 -0.05 0.12 0.11 -0.04 1.46 1.59 1o2iA1 LYS 239 HD2 -0.02 -0.02 -0.10 -0.04 1.69 1.51 1o2iA1 LYS 239 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.57 1o2iA1 LYS 239 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1o2iA1 LYS 239 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 1o2iA1 GLN 240 H -0.16 0.62 -0.13 -0.55 8.47 8.25 1o2iA1 GLN 240 HA -0.13 0.02 0.45 -0.75 4.36 3.94 1o2iA1 GLN 240 HB2 -0.14 0.06 0.11 -0.04 2.15 2.13 1o2iA1 GLN 240 HB3 -0.09 -0.03 -0.01 -0.04 2.02 1.84 1o2iA1 GLN 240 HG2 -0.05 -0.04 0.02 -0.04 2.40 2.29 1o2iA1 GLN 240 HG3 -0.05 0.12 0.10 -0.04 2.39 2.52 1o2iA1 GLN 240 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1o2iA1 GLN 240 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1o2iA1 THR 241 H -0.52 0.60 -0.15 -0.55 8.28 7.66 1o2iA1 THR 241 HA -0.33 0.03 0.40 -0.75 4.39 3.73 1o2iA1 THR 241 HB -0.95 0.05 0.11 -0.04 4.32 3.49 1o2iA1 THR 241 HG23 -0.43 -0.02 -0.10 -0.04 1.22 0.63 1o2iA1 ILE 242 H -0.57 0.60 -0.14 -0.55 8.25 7.59 1o2iA1 ILE 242 HA -1.05 0.01 0.43 -0.75 4.18 2.82 1o2iA1 ILE 242 HB -0.51 0.11 0.12 -0.04 1.89 1.57 1o2iA1 ILE 242 HG12 -2.53 -0.05 -0.03 -0.04 1.49 -1.16 1o2iA1 ILE 242 HG13 -0.93 0.13 0.04 -0.04 1.21 0.41 1o2iA1 ILE 242 HG23 -0.53 -0.02 -0.16 -0.04 0.93 0.18 1o2iA1 ILE 242 HD13 -0.51 -0.03 -0.10 -0.04 0.88 0.20 1o2iA1 ALA 243 H -0.26 0.52 -0.18 -0.55 8.40 7.93 1o2iA1 ALA 243 HA -0.08 -0.02 0.39 -0.75 4.34 3.88 1o2iA1 ALA 243 HB3 -0.09 0.01 0.10 -0.04 1.41 1.39 1o2iA1 SER 244 H -0.14 0.34 -0.52 -0.55 8.46 7.60 1o2iA1 SER 244 HA -0.02 0.10 0.75 -0.75 4.49 4.57 1o2iA1 SER 244 HB2 -0.06 0.00 0.04 -0.04 3.95 3.88 1o2iA1 SER 244 HB2 -0.06 0.00 0.04 -0.04 3.95 3.88 1o2iA1 SER 244 HB3 -0.02 0.00 0.14 -0.04 3.93 4.00 1o2iA1 SER 244 HB3 -0.02 0.00 0.14 -0.04 3.93 4.00 1o2iA1 ASN 245 H 0.02 0.40 -0.36 -0.55 8.53 8.04 1o2iA1 ASN 245 HA 0.10 0.16 0.66 -0.75 4.76 4.93 1o2iA1 ASN 245 HB2 0.26 0.11 0.03 -0.04 2.88 3.24 1o2iA1 ASN 245 HB3 0.38 -0.07 0.00 -0.04 2.79 3.06 1o2iA1 ASN 245 HD21 -0.00 -0.09 -0.11 -0.04 7.03 6.78 1o2iA1 ASN 245 HD22 -0.07 0.51 -0.05 -0.04 7.74 8.08