============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 4 0.840 21.882 -8.298 53.164 -99.200 -91.000 TYR 32 0.840 9.817 -24.550 76.209 -99.200 -91.000 PHE 44 1.000 0.969 -12.686 77.870 -99.200 -91.000 TYR 63 0.840 21.503 -16.817 83.933 -99.200 -91.000 TYR 76 0.840 5.810 -5.097 83.753 -99.200 -91.000 HIS 85 0.900 11.844 -8.542 87.781 -99.200 -91.000 PHE 86 1.000 11.870 -4.991 92.842 -99.200 -91.000 PHE 111 1.000 -3.225 -5.083 78.842 -99.200 -91.000 TYR 116 0.840 9.548 -4.056 87.924 -99.200 -91.000 PHE 117 1.000 9.391 0.533 85.236 -99.200 -91.000 TYR 123 0.840 7.831 -4.460 95.643 -99.200 -91.000 TYR 147 0.840 11.659 5.910 85.851 -99.200 -91.000 HIS 165 0.900 8.694 2.712 81.065 -99.200 -91.000 TRP 169 1.040 8.537 -1.057 70.558 -99.200 -91.000 TRP6 169 1.020 10.758 -1.859 70.689 -99.200 -91.000 TYR 198 0.840 28.179 -3.192 90.228 -99.200 -91.000 HIS 213 0.900 10.347 -6.260 82.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pa9A1 VAL 24 HA -0.01 0.01 0.18 -0.75 4.13 3.55 1pa9A1 VAL 24 HB 0.00 -0.12 0.10 -0.04 2.12 2.06 1pa9A1 VAL 24 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 1pa9A1 VAL 24 HG23 -0.00 0.01 0.03 -0.04 0.95 0.95 1pa9A1 SER 25 H 0.00 0.08 0.10 -0.55 8.46 8.10 1pa9A1 SER 25 HA 0.01 0.18 0.49 -0.75 4.49 4.41 1pa9A1 SER 25 HB2 0.03 0.08 0.13 -0.04 3.95 4.16 1pa9A1 SER 25 HB3 0.03 -0.08 0.21 -0.04 3.93 4.04 1pa9A1 PRO 26 HA -0.19 0.08 0.39 -0.51 4.44 4.21 1pa9A1 PRO 26 HB2 -0.77 0.05 0.00 -0.04 2.28 1.52 1pa9A1 PRO 26 HB3 -0.34 -0.01 0.14 -0.04 2.02 1.77 1pa9A1 PRO 26 HG2 -0.10 0.07 0.09 -0.04 2.03 2.05 1pa9A1 PRO 26 HG3 -0.10 0.11 0.13 -0.04 2.03 2.12 1pa9A1 PRO 26 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 1pa9A1 PRO 26 HD3 -0.03 0.24 0.32 -0.04 3.65 4.14 1pa9A1 TYR 27 H -0.00 -0.00 -0.64 -0.55 8.29 7.09 1pa9A1 TYR 27 HA 0.00 0.19 0.85 -0.75 4.56 4.84 1pa9A1 TYR 27 HB2 0.00 -0.02 -0.03 -0.04 3.06 2.98 1pa9A1 TYR 27 HB3 0.00 -0.00 0.11 -0.04 2.98 3.05 1pa9A1 TYR 27 HD2 0.00 -0.03 -0.04 -0.04 7.15 7.04 1pa9A1 TYR 27 HE2 0.00 0.10 -0.10 -0.04 6.85 6.81 1pa9A1 GLY 28 H 0.02 0.62 -0.11 -0.55 8.43 8.41 1pa9A1 GLY 28 HA2 0.05 0.13 0.45 -0.51 4.01 4.13 1pa9A1 GLY 28 HA3 0.02 0.04 0.40 -0.51 4.01 3.96 1pa9A1 PRO 29 HA 0.02 0.09 0.44 -0.51 4.44 4.48 1pa9A1 PRO 29 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 1pa9A1 PRO 29 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1pa9A1 PRO 29 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 1pa9A1 PRO 29 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1pa9A1 PRO 29 HD2 0.01 0.11 0.23 -0.04 3.68 4.00 1pa9A1 PRO 29 HD3 0.02 0.15 0.25 -0.04 3.65 4.03 1pa9A1 GLU 30 H 0.00 0.16 -0.13 -0.55 8.60 8.09 1pa9A1 GLU 30 HA 0.00 0.08 0.42 -0.75 4.29 4.05 1pa9A1 GLU 30 HB2 -0.01 0.06 -0.07 -0.04 2.09 2.04 1pa9A1 GLU 30 HB3 -0.00 0.03 0.06 -0.04 1.99 2.03 1pa9A1 GLU 30 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.21 1pa9A1 GLU 30 HG3 -0.01 0.14 -0.02 -0.04 2.34 2.41 1pa9A1 ALA 31 H -0.01 0.15 -0.33 -0.55 8.40 7.67 1pa9A1 ALA 31 HA -0.02 0.06 0.39 -0.75 4.34 4.01 1pa9A1 ALA 31 HB3 -0.05 0.04 -0.06 -0.04 1.41 1.31 1pa9A1 ARG 32 H 0.01 0.51 -0.23 -0.55 8.46 8.20 1pa9A1 ARG 32 HA 0.02 0.01 0.35 -0.75 4.34 3.98 1pa9A1 ARG 32 HB2 0.02 0.08 0.12 -0.04 1.90 2.07 1pa9A1 ARG 32 HB3 0.02 -0.06 -0.04 -0.04 1.80 1.69 1pa9A1 ARG 32 HG2 0.05 -0.07 -0.01 -0.04 1.67 1.60 1pa9A1 ARG 32 HG3 0.06 0.09 -0.06 -0.04 1.67 1.72 1pa9A1 ARG 32 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.17 1pa9A1 ARG 32 HD3 0.05 0.10 -0.15 -0.04 3.22 3.18 1pa9A1 ALA 33 H 0.01 0.59 -0.19 -0.55 8.40 8.26 1pa9A1 ALA 33 HA 0.01 -0.01 0.42 -0.75 4.34 4.00 1pa9A1 ALA 33 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 1pa9A1 GLU 34 H -0.00 0.52 -0.22 -0.55 8.60 8.35 1pa9A1 GLU 34 HA -0.00 0.02 0.46 -0.75 4.29 4.01 1pa9A1 GLU 34 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 1pa9A1 GLU 34 HB3 -0.01 0.11 0.16 -0.04 1.99 2.21 1pa9A1 GLU 34 HG2 -0.01 0.00 -0.00 -0.04 2.34 2.29 1pa9A1 GLU 34 HG3 -0.01 -0.03 -0.14 -0.04 2.34 2.12 1pa9A1 LEU 35 H 0.00 0.58 -0.16 -0.55 8.37 8.25 1pa9A1 LEU 35 HA 0.00 -0.01 0.40 -0.75 4.35 3.99 1pa9A1 LEU 35 HB2 0.01 0.01 0.04 -0.04 1.64 1.65 1pa9A1 LEU 35 HB3 0.01 0.14 0.16 -0.04 1.64 1.91 1pa9A1 LEU 35 HG 0.02 -0.01 -0.25 -0.04 1.64 1.36 1pa9A1 LEU 35 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1pa9A1 LEU 35 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.80 1pa9A1 SER 36 H 0.01 0.60 -0.07 -0.55 8.46 8.45 1pa9A1 SER 36 HA 0.01 0.01 0.39 -0.75 4.49 4.14 1pa9A1 SER 36 HB2 0.01 0.10 0.13 -0.04 3.95 4.15 1pa9A1 SER 36 HB3 0.01 -0.05 0.01 -0.04 3.93 3.87 1pa9A1 SER 37 H 0.01 0.53 -0.25 -0.55 8.46 8.20 1pa9A1 SER 37 HA 0.00 -0.03 0.39 -0.75 4.49 4.10 1pa9A1 SER 37 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 1pa9A1 SER 37 HB3 0.00 0.17 0.22 -0.04 3.93 4.28 1pa9A1 ARG 38 H 0.00 0.52 -0.11 -0.55 8.46 8.32 1pa9A1 ARG 38 HA 0.00 0.02 0.48 -0.75 4.34 4.09 1pa9A1 ARG 38 HB2 0.01 0.08 0.18 -0.04 1.90 2.13 1pa9A1 ARG 38 HB3 0.00 -0.04 0.05 -0.04 1.80 1.77 1pa9A1 ARG 38 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 1pa9A1 ARG 38 HG3 0.00 0.23 0.12 -0.04 1.67 1.99 1pa9A1 ARG 38 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 1pa9A1 ARG 38 HD3 0.00 -0.03 0.02 -0.04 3.22 3.16 1pa9A1 LEU 39 H 0.01 0.58 -0.04 -0.55 8.37 8.38 1pa9A1 LEU 39 HA 0.01 0.03 0.42 -0.75 4.35 4.06 1pa9A1 LEU 39 HB2 0.01 0.04 0.12 -0.04 1.64 1.78 1pa9A1 LEU 39 HB3 0.01 0.03 0.00 -0.04 1.64 1.64 1pa9A1 LEU 39 HG 0.01 0.08 0.07 -0.04 1.64 1.76 1pa9A1 LEU 39 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1pa9A1 LEU 39 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1pa9A1 THR 40 H 0.01 0.71 -0.13 -0.55 8.28 8.32 1pa9A1 THR 40 HA 0.01 0.03 0.47 -0.75 4.39 4.15 1pa9A1 THR 40 HB 0.01 0.11 0.17 -0.04 4.32 4.57 1pa9A1 THR 40 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 1pa9A1 THR 41 H 0.01 0.52 -0.07 -0.55 8.28 8.19 1pa9A1 THR 41 HA 0.01 -0.02 0.40 -0.75 4.39 4.02 1pa9A1 THR 41 HB 0.01 0.15 0.16 -0.04 4.32 4.59 1pa9A1 THR 41 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 1pa9A1 LEU 42 H 0.01 0.40 -0.33 -0.55 8.37 7.90 1pa9A1 LEU 42 HA 0.02 -0.00 0.40 -0.75 4.35 4.01 1pa9A1 LEU 42 HB2 0.01 0.00 0.10 -0.04 1.64 1.72 1pa9A1 LEU 42 HB3 0.01 0.17 0.17 -0.04 1.64 1.96 1pa9A1 LEU 42 HG 0.02 0.01 -0.21 -0.04 1.64 1.43 1pa9A1 LEU 42 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 1pa9A1 LEU 42 HD23 0.02 0.00 0.00 -0.04 0.89 0.87 1pa9A1 ARG 43 H 0.01 0.57 -0.04 -0.55 8.46 8.45 1pa9A1 ARG 43 HA 0.02 -0.03 0.48 -0.75 4.34 4.05 1pa9A1 ARG 43 HB2 0.01 0.13 0.17 -0.04 1.90 2.18 1pa9A1 ARG 43 HB3 0.01 0.02 0.21 -0.04 1.80 1.99 1pa9A1 ARG 43 HG2 0.00 -0.06 -0.33 -0.04 1.67 1.24 1pa9A1 ARG 43 HG3 0.00 0.00 -0.17 -0.04 1.67 1.46 1pa9A1 ARG 43 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.10 1pa9A1 ARG 43 HD3 -0.01 -0.12 -0.08 -0.04 3.22 2.97 1pa9A1 ASN 44 H 0.01 0.63 -0.10 -0.55 8.53 8.53 1pa9A1 ASN 44 HA 0.01 -0.02 0.41 -0.75 4.76 4.40 1pa9A1 ASN 44 HB2 0.01 0.11 0.19 -0.04 2.88 3.15 1pa9A1 ASN 44 HB3 0.01 -0.06 0.01 -0.04 2.79 2.71 1pa9A1 ASN 44 HD21 0.00 -0.08 -0.05 -0.04 7.03 6.86 1pa9A1 ASN 44 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.63 1pa9A1 THR 45 H 0.02 0.63 -0.04 -0.55 8.28 8.34 1pa9A1 THR 45 HA 0.02 0.01 0.46 -0.75 4.39 4.13 1pa9A1 THR 45 HB 0.02 -0.06 0.09 -0.04 4.32 4.33 1pa9A1 THR 45 HG23 0.01 -0.00 0.06 -0.04 1.22 1.25 1pa9A1 LEU 46 H 0.04 0.33 -0.48 -0.55 8.37 7.72 1pa9A1 LEU 46 HA 0.10 0.08 0.64 -0.75 4.35 4.42 1pa9A1 LEU 46 HB2 0.07 0.05 0.14 -0.04 1.64 1.86 1pa9A1 LEU 46 HB3 0.15 -0.18 0.10 -0.04 1.64 1.67 1pa9A1 LEU 46 HG 0.04 0.21 0.01 -0.04 1.64 1.86 1pa9A1 LEU 46 HD13 0.05 -0.01 -0.26 -0.04 0.93 0.67 1pa9A1 LEU 46 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 1pa9A1 ALA 47 H 0.04 0.33 -0.31 -0.55 8.40 7.92 1pa9A1 ALA 47 HA -0.01 -0.04 0.43 -0.75 4.34 3.97 1pa9A1 ALA 47 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 1pa9A1 PRO 48 HA 0.14 0.04 0.62 -0.51 4.44 4.74 1pa9A1 PRO 48 HB2 -0.13 0.04 0.02 -0.04 2.28 2.18 1pa9A1 PRO 48 HB3 -0.69 0.01 0.10 -0.04 2.02 1.40 1pa9A1 PRO 48 HG2 -0.11 -0.03 0.14 -0.04 2.03 1.99 1pa9A1 PRO 48 HG3 -0.26 -0.00 0.08 -0.04 2.03 1.81 1pa9A1 PRO 48 HD2 -0.08 0.02 0.27 -0.04 3.68 3.85 1pa9A1 PRO 48 HD3 -0.21 0.12 0.26 -0.04 3.65 3.78 1pa9A1 ALA 49 H 0.10 0.08 0.19 -0.55 8.40 8.21 1pa9A1 ALA 49 HA 0.02 0.12 0.65 -0.75 4.34 4.38 1pa9A1 ALA 49 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1pa9A1 THR 50 H 0.02 0.11 0.11 -0.55 8.28 7.97 1pa9A1 THR 50 HA 0.01 0.04 0.48 -0.75 4.39 4.17 1pa9A1 THR 50 HB 0.01 0.00 0.13 -0.04 4.32 4.42 1pa9A1 THR 50 HG23 0.01 0.00 -0.08 -0.04 1.22 1.11 1pa9A1 ASN 51 H 0.02 0.11 0.19 -0.55 8.53 8.30 1pa9A1 ASN 51 HA 0.03 0.03 0.31 -0.75 4.76 4.38 1pa9A1 ASN 51 HB2 0.02 -0.09 -0.09 -0.04 2.88 2.67 1pa9A1 ASN 51 HB3 0.02 0.15 0.04 -0.04 2.79 2.96 1pa9A1 ASN 51 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1pa9A1 ASN 51 HD22 0.01 0.00 0.04 -0.04 7.74 7.76 1pa9A1 ASP 52 H 0.07 0.21 -0.22 -0.55 8.40 7.91 1pa9A1 ASP 52 HA 0.06 0.10 0.34 -0.75 4.63 4.38 1pa9A1 ASP 52 HB2 0.14 0.25 0.17 -0.04 2.71 3.23 1pa9A1 ASP 52 HB3 0.31 -0.05 0.13 -0.04 2.70 3.04 1pa9A1 PRO 53 HA 0.01 0.14 0.47 -0.51 4.44 4.54 1pa9A1 PRO 53 HB2 -0.02 0.01 0.06 -0.04 2.28 2.30 1pa9A1 PRO 53 HB3 0.00 0.03 0.15 -0.04 2.02 2.16 1pa9A1 PRO 53 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 1pa9A1 PRO 53 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1pa9A1 PRO 53 HD2 0.03 0.03 0.25 -0.04 3.68 3.94 1pa9A1 PRO 53 HD3 0.02 0.24 0.25 -0.04 3.65 4.11 1pa9A1 ARG 54 H -0.05 0.04 -0.36 -0.55 8.46 7.55 1pa9A1 ARG 54 HA -0.17 0.11 0.59 -0.75 4.34 4.12 1pa9A1 ARG 54 HB2 -0.43 0.02 -0.01 -0.04 1.90 1.45 1pa9A1 ARG 54 HB3 -0.46 0.03 0.10 -0.04 1.80 1.44 1pa9A1 ARG 54 HG2 -0.12 0.01 0.00 -0.04 1.67 1.53 1pa9A1 ARG 54 HG3 -0.08 -0.08 -0.00 -0.04 1.67 1.47 1pa9A1 ARG 54 HD2 -0.11 0.03 0.01 -0.04 3.22 3.12 1pa9A1 ARG 54 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.13 1pa9A1 TYR 55 H 0.03 0.41 -0.32 -0.55 8.29 7.86 1pa9A1 TYR 55 HA 0.00 0.10 1.09 -0.75 4.56 5.00 1pa9A1 TYR 55 HB2 0.00 -0.03 0.01 -0.04 3.06 3.01 1pa9A1 TYR 55 HB3 0.00 0.01 -0.05 -0.04 2.98 2.90 1pa9A1 TYR 55 HD2 0.00 -0.07 -0.38 -0.04 7.15 6.65 1pa9A1 TYR 55 HE2 0.00 0.24 -0.06 -0.04 6.85 7.00 1pa9A1 LEU 56 H 0.14 0.83 0.28 -0.55 8.37 9.08 1pa9A1 LEU 56 HA 0.04 0.00 0.46 -0.75 4.35 4.10 1pa9A1 LEU 56 HB2 0.05 0.08 0.09 -0.04 1.64 1.82 1pa9A1 LEU 56 HB3 0.05 -0.13 0.13 -0.04 1.64 1.65 1pa9A1 LEU 56 HG 0.02 0.06 -0.12 -0.04 1.64 1.56 1pa9A1 LEU 56 HD13 0.02 -0.03 0.07 -0.04 0.93 0.95 1pa9A1 LEU 56 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 1pa9A1 GLN 57 H 0.03 0.13 0.22 -0.55 8.47 8.31 1pa9A1 GLN 57 HA 0.03 0.10 0.87 -0.75 4.36 4.60 1pa9A1 GLN 57 HB2 0.02 -0.00 0.09 -0.04 2.15 2.22 1pa9A1 GLN 57 HB3 0.02 -0.05 0.09 -0.04 2.02 2.04 1pa9A1 GLN 57 HG2 0.04 0.20 -0.00 -0.04 2.40 2.59 1pa9A1 GLN 57 HG3 0.02 -0.04 -0.00 -0.04 2.39 2.33 1pa9A1 GLN 57 HE21 0.08 -0.18 -0.06 -0.04 6.97 6.77 1pa9A1 GLN 57 HE22 0.09 0.60 -0.15 -0.04 7.69 8.18 1pa9A1 ALA 58 H 0.01 0.04 0.14 -0.55 8.40 8.04 1pa9A1 ALA 58 HA -0.00 0.14 0.42 -0.75 4.34 4.14 1pa9A1 ALA 58 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 1pa9A1 CYS 59 H -0.01 0.21 0.08 -0.55 8.50 8.23 1pa9A1 CYS 59 HA 0.00 0.12 0.67 -0.75 4.58 4.62 1pa9A1 CYS 59 HB2 -0.00 -0.02 0.17 -0.04 2.97 3.07 1pa9A1 CYS 59 HB3 -0.00 0.00 0.02 -0.04 2.97 2.95 1pa9A1 GLY 60 H -0.00 0.24 0.14 -0.55 8.43 8.27 1pa9A1 GLY 60 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 1pa9A1 GLY 60 HA3 -0.00 0.03 0.35 -0.51 4.01 3.88 1pa9A1 GLY 61 H -0.00 0.10 -0.19 -0.55 8.43 7.78 1pa9A1 GLY 61 HA2 -0.01 -0.03 0.30 -0.51 4.01 3.76 1pa9A1 GLY 61 HA3 -0.01 0.15 0.60 -0.51 4.01 4.25 1pa9A1 GLU 62 H -0.01 0.50 -0.41 -0.55 8.60 8.14 1pa9A1 GLU 62 HA -0.01 -0.03 0.40 -0.75 4.29 3.89 1pa9A1 GLU 62 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 1pa9A1 GLU 62 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.99 1pa9A1 GLU 62 HG2 -0.02 0.12 -0.23 -0.04 2.34 2.17 1pa9A1 GLU 62 HG3 -0.01 -0.07 0.03 -0.04 2.34 2.25 1pa9A1 LYS 63 H -0.02 0.07 0.18 -0.55 8.42 8.10 1pa9A1 LYS 63 HA -0.03 -0.01 0.44 -0.75 4.32 3.97 1pa9A1 LYS 63 HB2 -0.05 0.07 -0.08 -0.04 1.87 1.76 1pa9A1 LYS 63 HB3 -0.04 0.03 0.10 -0.04 1.79 1.84 1pa9A1 LYS 63 HG2 -0.03 0.02 0.07 -0.04 1.46 1.48 1pa9A1 LYS 63 HG3 -0.03 -0.08 0.20 -0.04 1.46 1.51 1pa9A1 LYS 63 HD2 -0.06 0.07 -0.12 -0.04 1.69 1.55 1pa9A1 LYS 63 HD3 -0.05 0.02 0.01 -0.04 1.68 1.61 1pa9A1 LYS 63 HE2 -0.04 -0.17 0.03 -0.04 2.99 2.77 1pa9A1 LYS 63 HE3 -0.03 0.02 0.05 -0.04 2.99 2.99 1pa9A1 LEU 64 H -0.03 0.02 0.16 -0.55 8.37 7.97 1pa9A1 LEU 64 HA -0.04 0.21 0.75 -0.75 4.35 4.52 1pa9A1 LEU 64 HB2 -0.02 0.02 -0.06 -0.04 1.64 1.54 1pa9A1 LEU 64 HB3 -0.02 -0.10 0.09 -0.04 1.64 1.57 1pa9A1 LEU 64 HG -0.02 -0.04 -0.42 -0.04 1.64 1.12 1pa9A1 LEU 64 HD13 -0.02 0.04 -0.40 -0.04 0.93 0.50 1pa9A1 LEU 64 HD23 0.00 0.03 -0.34 -0.04 0.89 0.54 1pa9A1 ASN 65 H -0.04 0.02 0.07 -0.55 8.53 8.04 1pa9A1 ASN 65 HA -0.04 0.13 0.65 -0.75 4.76 4.73 1pa9A1 ASN 65 HB2 -0.03 -0.08 -0.09 -0.04 2.88 2.63 1pa9A1 ASN 65 HB3 -0.02 0.23 -0.11 -0.04 2.79 2.85 1pa9A1 ASN 65 HD21 -0.01 0.10 0.02 -0.04 7.03 7.10 1pa9A1 ASN 65 HD22 -0.02 -0.04 0.01 -0.04 7.74 7.65 1pa9A1 ARG 66 H -0.09 0.20 0.18 -0.55 8.46 8.20 1pa9A1 ARG 66 HA -0.26 0.09 0.41 -0.75 4.34 3.83 1pa9A1 ARG 66 HB2 -0.19 0.11 0.14 -0.04 1.90 1.92 1pa9A1 ARG 66 HB3 -0.22 -0.07 0.15 -0.04 1.80 1.63 1pa9A1 ARG 66 HG2 -1.40 -0.10 -0.13 -0.04 1.67 -0.00 1pa9A1 ARG 66 HG3 -0.43 0.05 0.08 -0.04 1.67 1.33 1pa9A1 ARG 66 HD2 -0.07 0.06 0.10 -0.04 3.22 3.27 1pa9A1 ARG 66 HD3 -0.15 -0.18 -0.03 -0.04 3.22 2.82 1pa9A1 PHE 67 H -0.01 0.20 -0.12 -0.55 8.34 7.85 1pa9A1 PHE 67 HA -0.04 0.17 0.83 -0.75 4.62 4.83 1pa9A1 PHE 67 HB2 -0.06 0.03 0.13 -0.04 3.15 3.21 1pa9A1 PHE 67 HB3 -0.05 -0.05 0.00 -0.04 3.06 2.92 1pa9A1 PHE 67 HD2 -0.05 0.01 0.01 -0.04 7.28 7.21 1pa9A1 PHE 67 HE2 -0.09 -0.02 -0.14 -0.04 7.38 7.09 1pa9A1 PHE 67 HZ -0.18 -0.01 -0.05 -0.04 7.32 7.04 1pa9A1 ARG 68 H 0.05 0.21 0.04 -0.55 8.46 8.20 1pa9A1 ARG 68 HA -0.01 0.07 0.26 -0.75 4.34 3.92 1pa9A1 ARG 68 HB2 0.02 -0.05 0.08 -0.04 1.90 1.91 1pa9A1 ARG 68 HB3 -0.00 0.05 -0.02 -0.04 1.80 1.79 1pa9A1 ARG 68 HG2 -0.01 0.02 0.04 -0.04 1.67 1.68 1pa9A1 ARG 68 HG3 -0.00 0.01 0.07 -0.04 1.67 1.71 1pa9A1 ARG 68 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1pa9A1 ARG 68 HD3 -0.00 0.01 0.00 -0.04 3.22 3.19 1pa9A1 ASP 69 H 0.04 0.01 -0.31 -0.55 8.40 7.58 1pa9A1 ASP 69 HA -0.06 0.24 0.71 -0.75 4.63 4.77 1pa9A1 ASP 69 HB2 -0.02 -0.06 -0.00 -0.04 2.71 2.59 1pa9A1 ASP 69 HB3 -0.04 0.05 0.13 -0.04 2.70 2.80 1pa9A1 ILE 70 H 0.03 0.62 -0.34 -0.55 8.25 8.01 1pa9A1 ILE 70 HA -0.06 0.13 0.83 -0.75 4.18 4.32 1pa9A1 ILE 70 HB 0.13 -0.04 0.23 -0.04 1.89 2.17 1pa9A1 ILE 70 HG12 -0.07 0.08 -0.16 -0.04 1.49 1.31 1pa9A1 ILE 70 HG13 -0.01 -0.12 -0.21 -0.04 1.21 0.83 1pa9A1 ILE 70 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.81 1pa9A1 ILE 70 HD13 -0.23 -0.04 -0.03 -0.04 0.88 0.55 1pa9A1 GLN 71 H -0.22 0.18 -0.04 -0.55 8.47 7.84 1pa9A1 GLN 71 HA -0.05 0.16 0.84 -0.75 4.36 4.55 1pa9A1 GLN 71 HB2 -0.69 0.04 0.00 -0.04 2.15 1.46 1pa9A1 GLN 71 HB3 -0.11 -0.01 0.08 -0.04 2.02 1.94 1pa9A1 GLN 71 HG2 -0.08 -0.01 -0.12 -0.04 2.40 2.14 1pa9A1 GLN 71 HG3 -0.17 -0.07 -0.31 -0.04 2.39 1.80 1pa9A1 GLN 71 HE21 -0.06 -0.07 -0.02 -0.04 6.97 6.77 1pa9A1 GLN 71 HE22 -0.09 0.34 0.12 -0.04 7.69 8.02 1pa9A1 CYS 72 H 0.07 0.17 0.13 -0.55 8.50 8.32 1pa9A1 CYS 72 HA 0.10 0.20 0.82 -0.75 4.58 4.95 1pa9A1 CYS 72 HB2 0.03 -0.11 0.03 -0.04 2.97 2.87 1pa9A1 CYS 72 HB3 0.05 -0.02 0.19 -0.04 2.97 3.16 1pa9A1 ARG 73 H 0.16 0.35 0.19 -0.55 8.46 8.61 1pa9A1 ARG 73 HA -0.12 0.14 0.50 -0.75 4.34 4.11 1pa9A1 ARG 73 HB2 0.05 0.16 -0.13 -0.04 1.90 1.94 1pa9A1 ARG 73 HB3 0.03 0.04 -0.07 -0.04 1.80 1.76 1pa9A1 ARG 73 HG2 -0.04 0.12 0.02 -0.04 1.67 1.73 1pa9A1 ARG 73 HG3 -0.08 -0.27 -0.06 -0.04 1.67 1.21 1pa9A1 ARG 73 HD2 -0.46 0.05 0.07 -0.04 3.22 2.84 1pa9A1 ARG 73 HD3 -0.13 0.09 -0.06 -0.04 3.22 3.09 1pa9A1 ARG 74 H -0.09 0.59 0.33 -0.55 8.46 8.74 1pa9A1 ARG 74 HA 0.02 0.04 0.38 -0.75 4.34 4.02 1pa9A1 ARG 74 HB2 -0.01 -0.05 -0.40 -0.04 1.90 1.40 1pa9A1 ARG 74 HB3 -0.05 0.04 -0.05 -0.04 1.80 1.70 1pa9A1 ARG 74 HG2 -0.00 0.00 -0.23 -0.04 1.67 1.39 1pa9A1 ARG 74 HG3 0.01 -0.06 -0.03 -0.04 1.67 1.55 1pa9A1 ARG 74 HD2 0.01 0.06 -0.14 -0.04 3.22 3.10 1pa9A1 ARG 74 HD3 -0.01 0.12 -0.05 -0.04 3.22 3.24 1pa9A1 GLN 75 H -0.05 0.15 -0.04 -0.55 8.47 7.99 1pa9A1 GLN 75 HA -0.00 0.04 0.39 -0.75 4.36 4.04 1pa9A1 GLN 75 HB2 -0.03 0.04 0.08 -0.04 2.15 2.20 1pa9A1 GLN 75 HB3 -0.01 0.01 0.04 -0.04 2.02 2.02 1pa9A1 GLN 75 HG2 -0.03 -0.01 0.04 -0.04 2.40 2.36 1pa9A1 GLN 75 HG3 -0.03 -0.01 0.05 -0.04 2.39 2.37 1pa9A1 GLN 75 HE21 -0.08 0.07 0.07 -0.04 6.97 6.98 1pa9A1 GLN 75 HE22 -0.04 -0.04 0.02 -0.04 7.69 7.59 1pa9A1 THR 76 H 0.02 0.16 -0.41 -0.55 8.28 7.50 1pa9A1 THR 76 HA 0.11 0.20 0.94 -0.75 4.39 4.89 1pa9A1 THR 76 HB 0.13 0.03 0.31 -0.04 4.32 4.75 1pa9A1 THR 76 HG23 0.03 -0.04 -0.05 -0.04 1.22 1.12 1pa9A1 ALA 77 H 0.04 0.30 -0.20 -0.55 8.40 8.00 1pa9A1 ALA 77 HA -0.01 0.16 0.57 -0.75 4.34 4.31 1pa9A1 ALA 77 HB3 0.02 -0.00 0.04 -0.04 1.41 1.43 1pa9A1 VAL 78 H -0.12 0.30 0.23 -0.55 8.24 8.11 1pa9A1 VAL 78 HA -0.14 0.19 0.62 -0.75 4.13 4.05 1pa9A1 VAL 78 HB -0.21 -0.12 -0.00 -0.04 2.12 1.74 1pa9A1 VAL 78 HG13 -0.30 -0.00 -0.11 -0.04 0.97 0.52 1pa9A1 VAL 78 HG23 -0.76 0.04 -0.26 -0.04 0.95 -0.07 1pa9A1 ARG 79 H -0.06 0.20 0.10 -0.55 8.46 8.15 1pa9A1 ARG 79 HA -0.01 0.20 0.74 -0.75 4.34 4.52 1pa9A1 ARG 79 HB2 -0.04 -0.06 -0.03 -0.04 1.90 1.72 1pa9A1 ARG 79 HB3 -0.02 -0.11 -0.01 -0.04 1.80 1.62 1pa9A1 ARG 79 HG2 -0.02 0.10 -0.04 -0.04 1.67 1.67 1pa9A1 ARG 79 HG3 -0.06 0.01 -0.54 -0.04 1.67 1.05 1pa9A1 ARG 79 HD2 -0.05 0.04 -0.09 -0.04 3.22 3.08 1pa9A1 ARG 79 HD3 -0.06 -0.05 -0.14 -0.04 3.22 2.94 1pa9A1 ALA 80 H -0.00 0.18 0.09 -0.55 8.40 8.13 1pa9A1 ALA 80 HA 0.00 0.14 0.35 -0.75 4.34 4.08 1pa9A1 ALA 80 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1pa9A1 ASP 81 H -0.01 0.01 -0.35 -0.55 8.40 7.50 1pa9A1 ASP 81 HA -0.01 0.26 0.89 -0.75 4.63 5.01 1pa9A1 ASP 81 HB2 -0.02 0.01 0.13 -0.04 2.71 2.79 1pa9A1 ASP 81 HB3 -0.01 -0.01 -0.03 -0.04 2.70 2.61 1pa9A1 LEU 82 H -0.03 0.54 -0.20 -0.55 8.37 8.14 1pa9A1 LEU 82 HA -0.05 0.18 0.90 -0.75 4.35 4.63 1pa9A1 LEU 82 HB2 -0.05 -0.01 -0.01 -0.04 1.64 1.53 1pa9A1 LEU 82 HB3 -0.05 0.02 -0.12 -0.04 1.64 1.45 1pa9A1 LEU 82 HG -0.04 -0.12 -0.34 -0.04 1.64 1.10 1pa9A1 LEU 82 HD13 -0.06 0.03 -0.23 -0.04 0.93 0.62 1pa9A1 LEU 82 HD23 -0.05 0.05 -0.06 -0.04 0.89 0.79 1pa9A1 ASN 83 H -0.05 0.18 0.03 -0.55 8.53 8.14 1pa9A1 ASN 83 HA -0.01 0.16 0.69 -0.75 4.76 4.85 1pa9A1 ASN 83 HB2 -0.03 0.08 -0.01 -0.04 2.88 2.88 1pa9A1 ASN 83 HB3 -0.04 -0.07 0.24 -0.04 2.79 2.87 1pa9A1 ASN 83 HD21 -0.00 0.23 -0.03 -0.04 7.03 7.18 1pa9A1 ASN 83 HD22 -0.01 -0.08 0.00 -0.04 7.74 7.61 1pa9A1 ALA 84 H -0.03 0.43 -0.02 -0.55 8.40 8.23 1pa9A1 ALA 84 HA -0.04 0.20 0.81 -0.75 4.34 4.56 1pa9A1 ALA 84 HB3 -0.09 -0.01 -0.15 -0.04 1.41 1.12 1pa9A1 ASN 85 H -0.05 0.69 0.34 -0.55 8.53 8.96 1pa9A1 ASN 85 HA -0.08 0.25 1.08 -0.75 4.76 5.26 1pa9A1 ASN 85 HB2 0.01 -0.13 0.07 -0.04 2.88 2.80 1pa9A1 ASN 85 HB3 0.03 0.33 0.10 -0.04 2.79 3.22 1pa9A1 ASN 85 HD21 0.05 -0.16 -0.10 -0.04 7.03 6.78 1pa9A1 ASN 85 HD22 0.03 0.04 -0.18 -0.04 7.74 7.59 1pa9A1 TYR 86 H 0.07 0.69 0.31 -0.55 8.29 8.81 1pa9A1 TYR 86 HA -0.00 0.13 0.73 -0.75 4.56 4.67 1pa9A1 TYR 86 HB2 -0.00 0.03 0.23 -0.04 3.06 3.27 1pa9A1 TYR 86 HB3 -0.00 -0.02 0.02 -0.04 2.98 2.94 1pa9A1 TYR 86 HD2 -0.01 0.12 -0.03 -0.04 7.15 7.20 1pa9A1 TYR 86 HE2 -0.01 0.16 0.05 -0.04 6.85 7.00 1pa9A1 ILE 87 H 0.11 0.78 0.32 -0.55 8.25 8.91 1pa9A1 ILE 87 HA 0.06 0.21 0.92 -0.75 4.18 4.61 1pa9A1 ILE 87 HB 0.04 -0.09 -0.13 -0.04 1.89 1.67 1pa9A1 ILE 87 HG12 0.04 0.17 -0.21 -0.04 1.49 1.45 1pa9A1 ILE 87 HG13 0.03 0.04 -0.57 -0.04 1.21 0.68 1pa9A1 ILE 87 HG23 0.03 -0.03 -0.31 -0.04 0.93 0.59 1pa9A1 ILE 87 HD13 0.03 -0.05 -0.12 -0.04 0.88 0.69 1pa9A1 GLN 88 H 0.04 0.24 -0.00 -0.55 8.47 8.19 1pa9A1 GLN 88 HA 0.03 0.48 0.87 -0.75 4.36 4.99 1pa9A1 GLN 88 HB2 0.02 0.01 -0.21 -0.04 2.15 1.93 1pa9A1 GLN 88 HB3 0.01 -0.06 0.01 -0.04 2.02 1.94 1pa9A1 GLN 88 HG2 0.01 0.02 -0.63 -0.04 2.40 1.77 1pa9A1 GLN 88 HG3 0.01 0.06 -0.57 -0.04 2.39 1.85 1pa9A1 GLN 88 HE21 -0.00 -0.10 -0.04 -0.04 6.97 6.78 1pa9A1 GLN 88 HE22 0.00 0.47 0.01 -0.04 7.69 8.13 1pa9A1 VAL 89 H 0.02 0.58 -0.01 -0.55 8.24 8.29 1pa9A1 VAL 89 HA 0.02 0.11 0.75 -0.75 4.13 4.25 1pa9A1 VAL 89 HB 0.02 -0.00 0.12 -0.04 2.12 2.22 1pa9A1 VAL 89 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1pa9A1 VAL 89 HG23 0.03 0.01 -0.22 -0.04 0.95 0.73 1pa9A1 GLY 90 H 0.01 0.21 -0.03 -0.55 8.43 8.07 1pa9A1 GLY 90 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 1pa9A1 GLY 90 HA3 0.01 0.05 0.51 -0.51 4.01 4.07 1pa9A1 ASN 91 H 0.01 0.13 0.20 -0.55 8.53 8.32 1pa9A1 ASN 91 HA 0.01 0.22 0.76 -0.75 4.76 4.99 1pa9A1 ASN 91 HB2 0.01 -0.06 -0.05 -0.04 2.88 2.74 1pa9A1 ASN 91 HB3 0.01 0.00 0.03 -0.04 2.79 2.79 1pa9A1 ASN 91 HD21 0.01 0.03 -0.06 -0.04 7.03 6.96 1pa9A1 ASN 91 HD22 0.01 -0.02 -0.27 -0.04 7.74 7.42 1pa9A1 THR 92 H 0.02 0.34 0.06 -0.55 8.28 8.15 1pa9A1 THR 92 HA 0.02 0.08 0.55 -0.75 4.39 4.28 1pa9A1 THR 92 HB 0.02 -0.06 0.13 -0.04 4.32 4.37 1pa9A1 THR 92 HG23 0.02 0.01 -0.19 -0.04 1.22 1.02 1pa9A1 ARG 93 H 0.02 0.18 0.23 -0.55 8.46 8.34 1pa9A1 ARG 93 HA 0.03 0.28 1.06 -0.75 4.34 4.97 1pa9A1 ARG 93 HB2 0.02 -0.00 0.17 -0.04 1.90 2.05 1pa9A1 ARG 93 HB3 0.03 0.09 0.02 -0.04 1.80 1.91 1pa9A1 ARG 93 HG2 0.01 -0.03 -0.12 -0.04 1.67 1.48 1pa9A1 ARG 93 HG3 0.01 0.06 -0.16 -0.04 1.67 1.53 1pa9A1 ARG 93 HD2 -0.00 -0.01 0.05 -0.04 3.22 3.22 1pa9A1 ARG 93 HD3 -0.01 0.18 0.04 -0.04 3.22 3.39 1pa9A1 THR 94 H 0.06 0.74 0.41 -0.55 8.28 8.94 1pa9A1 THR 94 HA 0.04 0.21 0.80 -0.75 4.39 4.70 1pa9A1 THR 94 HB 0.02 0.02 0.12 -0.04 4.32 4.44 1pa9A1 THR 94 HG23 0.03 -0.02 -0.33 -0.04 1.22 0.85 1pa9A1 ILE 95 H 0.02 0.55 0.29 -0.55 8.25 8.56 1pa9A1 ILE 95 HA -0.02 0.35 0.99 -0.75 4.18 4.75 1pa9A1 ILE 95 HB -0.03 -0.02 0.07 -0.04 1.89 1.87 1pa9A1 ILE 95 HG12 -0.19 0.04 -0.06 -0.04 1.49 1.23 1pa9A1 ILE 95 HG13 0.04 0.01 -0.41 -0.04 1.21 0.81 1pa9A1 ILE 95 HG23 -0.12 -0.03 -0.27 -0.04 0.93 0.46 1pa9A1 ILE 95 HD13 -0.10 0.01 -0.12 -0.04 0.88 0.63 1pa9A1 ALA 96 H -0.02 0.63 0.28 -0.55 8.40 8.75 1pa9A1 ALA 96 HA 0.01 0.27 1.07 -0.75 4.34 4.94 1pa9A1 ALA 96 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 1pa9A1 CYS 97 H 0.05 0.43 0.31 -0.55 8.50 8.74 1pa9A1 CYS 97 HA -0.01 0.18 0.88 -0.75 4.58 4.87 1pa9A1 CYS 97 HB2 -0.04 0.12 0.19 -0.04 2.97 3.19 1pa9A1 CYS 97 HB3 -0.03 -0.06 -0.15 -0.04 2.97 2.69 1pa9A1 GLN 98 H -0.05 0.50 0.23 -0.55 8.47 8.61 1pa9A1 GLN 98 HA 0.02 -0.13 0.23 -0.75 4.36 3.72 1pa9A1 GLN 98 HB2 0.02 0.02 0.16 -0.04 2.15 2.30 1pa9A1 GLN 98 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 1pa9A1 GLN 98 HG2 -0.07 0.11 0.12 -0.04 2.40 2.52 1pa9A1 GLN 98 HG3 -0.11 0.12 -0.50 -0.04 2.39 1.86 1pa9A1 GLN 98 HE21 -0.09 0.17 0.10 -0.04 6.97 7.11 1pa9A1 GLN 98 HE22 -0.10 -0.10 0.03 -0.04 7.69 7.48 1pa9A1 TYR 99 H 0.06 0.42 0.11 -0.55 8.29 8.33 1pa9A1 TYR 99 HA -0.81 0.04 0.41 -0.75 4.56 3.46 1pa9A1 TYR 99 HB2 -0.03 0.03 0.34 -0.04 3.06 3.36 1pa9A1 TYR 99 HB3 -0.10 -0.00 0.16 -0.04 2.98 3.00 1pa9A1 TYR 99 HD2 0.05 0.18 -0.08 -0.04 7.15 7.26 1pa9A1 TYR 99 HE2 0.21 0.02 -0.08 -0.04 6.85 6.96 1pa9A1 PRO 100 HA -0.26 -0.03 0.40 -0.51 4.44 4.04 1pa9A1 PRO 100 HB2 -0.58 0.03 -0.15 -0.04 2.28 1.54 1pa9A1 PRO 100 HB3 -0.80 0.02 0.02 -0.04 2.02 1.22 1pa9A1 PRO 100 HG2 -0.80 0.00 0.01 -0.04 2.03 1.20 1pa9A1 PRO 100 HG3 -2.18 0.03 -0.02 -0.04 2.03 -0.19 1pa9A1 PRO 100 HD2 -1.20 0.00 0.18 -0.04 3.68 2.63 1pa9A1 PRO 100 HD3 -1.06 0.21 0.16 -0.04 3.65 2.92 1pa9A1 LEU 101 H -0.13 0.07 0.17 -0.55 8.37 7.93 1pa9A1 LEU 101 HA -0.06 0.29 0.60 -0.75 4.35 4.43 1pa9A1 LEU 101 HB2 -0.08 -0.06 0.09 -0.04 1.64 1.56 1pa9A1 LEU 101 HB3 -0.06 -0.10 0.15 -0.04 1.64 1.59 1pa9A1 LEU 101 HG -0.11 0.03 0.03 -0.04 1.64 1.56 1pa9A1 LEU 101 HD13 -0.08 0.01 -0.24 -0.04 0.93 0.58 1pa9A1 LEU 101 HD23 -0.12 0.03 0.05 -0.04 0.89 0.81 1pa9A1 GLN 102 H -0.03 0.23 0.18 -0.55 8.47 8.31 1pa9A1 GLN 102 HA 0.01 0.10 0.38 -0.75 4.36 4.10 1pa9A1 GLN 102 HB2 0.02 0.06 0.13 -0.04 2.15 2.32 1pa9A1 GLN 102 HB3 -0.00 -0.03 0.16 -0.04 2.02 2.11 1pa9A1 GLN 102 HG2 0.03 0.02 -0.00 -0.04 2.40 2.40 1pa9A1 GLN 102 HG3 0.04 -0.00 -0.24 -0.04 2.39 2.14 1pa9A1 GLN 102 HE21 0.19 0.03 0.02 -0.04 6.97 7.17 1pa9A1 GLN 102 HE22 0.11 -0.03 -0.02 -0.04 7.69 7.72 1pa9A1 SER 103 H -0.02 0.11 -0.15 -0.55 8.46 7.85 1pa9A1 SER 103 HA 0.01 0.10 0.45 -0.75 4.49 4.30 1pa9A1 SER 103 HB2 -0.01 0.03 0.09 -0.04 3.95 4.03 1pa9A1 SER 103 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 1pa9A1 GLN 104 H -0.07 0.31 -0.48 -0.55 8.47 7.67 1pa9A1 GLN 104 HA -0.04 0.15 0.71 -0.75 4.36 4.42 1pa9A1 GLN 104 HB2 -0.15 0.02 0.05 -0.04 2.15 2.03 1pa9A1 GLN 104 HB3 -0.09 -0.01 0.13 -0.04 2.02 2.01 1pa9A1 GLN 104 HG2 -0.05 0.16 0.02 -0.04 2.40 2.49 1pa9A1 GLN 104 HG3 -0.07 -0.15 -0.03 -0.04 2.39 2.10 1pa9A1 GLN 104 HE21 -0.06 0.24 0.14 -0.04 6.97 7.25 1pa9A1 GLN 104 HE22 -0.05 0.10 0.11 -0.04 7.69 7.82 1pa9A1 LEU 105 H -0.08 0.39 -0.32 -0.55 8.37 7.82 1pa9A1 LEU 105 HA -0.40 0.06 0.27 -0.75 4.35 3.53 1pa9A1 LEU 105 HB2 0.03 0.03 0.10 -0.04 1.64 1.76 1pa9A1 LEU 105 HB3 -0.40 -0.00 -0.07 -0.04 1.64 1.13 1pa9A1 LEU 105 HG -0.12 0.15 0.03 -0.04 1.64 1.66 1pa9A1 LEU 105 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.97 1pa9A1 LEU 105 HD23 -0.54 -0.01 -0.10 -0.04 0.89 0.20 1pa9A1 GLU 106 H 0.07 0.18 -0.17 -0.55 8.60 8.14 1pa9A1 GLU 106 HA 0.23 0.11 0.35 -0.75 4.29 4.22 1pa9A1 GLU 106 HB2 0.16 -0.01 -0.08 -0.04 2.09 2.12 1pa9A1 GLU 106 HB3 0.08 0.01 0.02 -0.04 1.99 2.05 1pa9A1 GLU 106 HG2 0.07 0.02 -0.27 -0.04 2.34 2.12 1pa9A1 GLU 106 HG3 0.11 0.04 0.05 -0.04 2.34 2.50 1pa9A1 SER 107 H 0.01 0.15 -0.28 -0.55 8.46 7.79 1pa9A1 SER 107 HA 0.01 0.05 0.40 -0.75 4.49 4.20 1pa9A1 SER 107 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.93 1pa9A1 SER 107 HB3 -0.03 0.14 0.04 -0.04 3.93 4.03 1pa9A1 HIS 108 H -0.05 0.62 -0.17 -0.55 8.41 8.26 1pa9A1 HIS 108 HA -0.21 0.00 0.36 -0.75 4.63 4.03 1pa9A1 HIS 108 HB2 -0.36 -0.01 -0.00 -0.04 3.26 2.85 1pa9A1 HIS 108 HB3 -0.62 0.13 0.12 -0.04 3.20 2.79 1pa9A1 HIS 108 HD2 -1.36 0.01 -0.20 -0.04 6.97 5.38 1pa9A1 HIS 108 HE1 -0.16 0.01 -0.11 -0.04 7.75 7.45 1pa9A1 PHE 109 H -0.07 0.62 -0.13 -0.55 8.34 8.21 1pa9A1 PHE 109 HA -0.14 0.04 0.40 -0.75 4.62 4.17 1pa9A1 PHE 109 HB2 -0.06 0.08 0.09 -0.04 3.15 3.22 1pa9A1 PHE 109 HB3 -0.02 -0.03 -0.08 -0.04 3.06 2.89 1pa9A1 PHE 109 HD2 -0.16 -0.02 -0.17 -0.04 7.28 6.89 1pa9A1 PHE 109 HE2 -0.61 -0.03 -0.14 -0.04 7.38 6.56 1pa9A1 PHE 109 HZ 0.14 0.22 -0.07 -0.04 7.32 7.58 1pa9A1 ARG 110 H 0.05 0.42 -0.27 -0.55 8.46 8.12 1pa9A1 ARG 110 HA 0.04 0.03 0.45 -0.75 4.34 4.11 1pa9A1 ARG 110 HB2 0.04 0.00 0.08 -0.04 1.90 1.98 1pa9A1 ARG 110 HB3 0.01 0.09 0.14 -0.04 1.80 2.00 1pa9A1 ARG 110 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.57 1pa9A1 ARG 110 HG3 0.00 0.03 -0.21 -0.04 1.67 1.46 1pa9A1 ARG 110 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 1pa9A1 ARG 110 HD3 0.03 -0.02 0.10 -0.04 3.22 3.29 1pa9A1 MET 111 H -0.08 0.52 -0.20 -0.55 8.47 8.17 1pa9A1 MET 111 HA -0.05 0.04 0.35 -0.75 4.52 4.11 1pa9A1 MET 111 HB2 -0.10 -0.05 0.01 -0.04 2.15 1.97 1pa9A1 MET 111 HB3 -0.20 0.14 0.11 -0.04 2.03 2.04 1pa9A1 MET 111 HG2 -0.15 0.03 -0.43 -0.04 2.63 2.04 1pa9A1 MET 111 HG3 -0.12 0.02 -0.09 -0.04 2.56 2.33 1pa9A1 MET 111 HE3 -0.21 0.01 -0.11 -0.04 2.10 1.75 1pa9A1 LEU 112 H -0.15 0.38 -0.29 -0.55 8.37 7.76 1pa9A1 LEU 112 HA -0.08 0.03 0.33 -0.75 4.35 3.88 1pa9A1 LEU 112 HB2 0.01 0.11 0.11 -0.04 1.64 1.82 1pa9A1 LEU 112 HB3 0.02 -0.01 -0.09 -0.04 1.64 1.52 1pa9A1 LEU 112 HG -0.54 0.21 -0.00 -0.04 1.64 1.27 1pa9A1 LEU 112 HD13 -0.00 -0.03 -0.12 -0.04 0.93 0.74 1pa9A1 LEU 112 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.63 1pa9A1 ALA 113 H 0.02 0.48 -0.20 -0.55 8.40 8.16 1pa9A1 ALA 113 HA 0.05 0.05 0.47 -0.75 4.34 4.16 1pa9A1 ALA 113 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1pa9A1 GLU 114 H 0.00 0.69 0.00 -0.55 8.60 8.75 1pa9A1 GLU 114 HA -0.00 0.02 0.39 -0.75 4.29 3.93 1pa9A1 GLU 114 HB2 -0.00 0.08 0.09 -0.04 2.09 2.22 1pa9A1 GLU 114 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 1pa9A1 GLU 114 HG2 0.01 -0.05 0.04 -0.04 2.34 2.29 1pa9A1 GLU 114 HG3 0.01 0.12 0.10 -0.04 2.34 2.53 1pa9A1 ASN 115 H -0.01 0.32 -0.54 -0.55 8.53 7.75 1pa9A1 ASN 115 HA 0.00 0.10 0.61 -0.75 4.76 4.72 1pa9A1 ASN 115 HB2 0.01 0.02 0.07 -0.04 2.88 2.93 1pa9A1 ASN 115 HB3 -0.02 0.07 0.09 -0.04 2.79 2.89 1pa9A1 ASN 115 HD21 0.02 0.50 0.06 -0.04 7.03 7.56 1pa9A1 ASN 115 HD22 -0.00 -0.08 -0.03 -0.04 7.74 7.59 1pa9A1 ARG 116 H -0.02 0.49 -0.39 -0.55 8.46 7.99 1pa9A1 ARG 116 HA 0.02 0.03 0.30 -0.75 4.34 3.93 1pa9A1 ARG 116 HB2 -0.26 0.05 0.13 -0.04 1.90 1.78 1pa9A1 ARG 116 HB3 -0.73 -0.05 0.14 -0.04 1.80 1.12 1pa9A1 ARG 116 HG2 -0.13 0.05 -0.42 -0.04 1.67 1.12 1pa9A1 ARG 116 HG3 -0.31 -0.03 -0.10 -0.04 1.67 1.18 1pa9A1 ARG 116 HD2 -0.30 -0.06 0.01 -0.04 3.22 2.83 1pa9A1 ARG 116 HD3 -0.07 0.15 0.04 -0.04 3.22 3.30 1pa9A1 THR 117 H 0.03 0.35 -0.24 -0.55 8.28 7.87 1pa9A1 THR 117 HA 0.03 0.16 0.20 -0.75 4.39 4.02 1pa9A1 THR 117 HB 0.04 -0.08 0.01 -0.04 4.32 4.26 1pa9A1 THR 117 HG23 0.01 -0.04 -0.20 -0.04 1.22 0.94 1pa9A1 PRO 118 HA 0.13 0.07 0.56 -0.51 4.44 4.68 1pa9A1 PRO 118 HB2 0.06 -0.08 0.17 -0.04 2.28 2.39 1pa9A1 PRO 118 HB3 0.11 0.05 0.15 -0.04 2.02 2.29 1pa9A1 PRO 118 HG2 0.04 -0.11 -0.12 -0.04 2.03 1.80 1pa9A1 PRO 118 HG3 0.05 0.34 -0.17 -0.04 2.03 2.21 1pa9A1 PRO 118 HD2 0.04 0.26 -0.19 -0.04 3.68 3.75 1pa9A1 PRO 118 HD3 0.05 0.17 -0.07 -0.04 3.65 3.76 1pa9A1 VAL 119 H 0.04 0.20 -0.19 -0.55 8.24 7.73 1pa9A1 VAL 119 HA 0.03 0.26 0.38 -0.75 4.13 4.05 1pa9A1 VAL 119 HB 0.02 0.14 -0.17 -0.04 2.12 2.08 1pa9A1 VAL 119 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1pa9A1 VAL 119 HG23 0.01 -0.03 -0.19 -0.04 0.95 0.69 1pa9A1 LEU 120 H -0.01 0.62 0.24 -0.55 8.37 8.68 1pa9A1 LEU 120 HA -0.04 0.27 1.00 -0.75 4.35 4.83 1pa9A1 LEU 120 HB2 -0.01 0.04 -0.04 -0.04 1.64 1.60 1pa9A1 LEU 120 HB3 -0.04 0.01 0.11 -0.04 1.64 1.68 1pa9A1 LEU 120 HG -0.22 -0.09 -0.36 -0.04 1.64 0.92 1pa9A1 LEU 120 HD13 0.01 0.05 -0.12 -0.04 0.93 0.83 1pa9A1 LEU 120 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.72 1pa9A1 ALA 121 H -0.08 0.81 0.33 -0.55 8.40 8.91 1pa9A1 ALA 121 HA -0.08 0.28 1.07 -0.75 4.34 4.85 1pa9A1 ALA 121 HB3 -0.02 -0.03 0.04 -0.04 1.41 1.36 1pa9A1 VAL 122 H -0.18 0.58 0.31 -0.55 8.24 8.39 1pa9A1 VAL 122 HA -0.50 0.28 1.01 -0.75 4.13 4.17 1pa9A1 VAL 122 HB -0.43 -0.04 0.16 -0.04 2.12 1.76 1pa9A1 VAL 122 HG13 -0.16 -0.02 -0.05 -0.04 0.97 0.70 1pa9A1 VAL 122 HG23 -0.94 0.03 -0.17 -0.04 0.95 -0.18 1pa9A1 LEU 123 H -0.11 0.65 0.42 -0.55 8.37 8.79 1pa9A1 LEU 123 HA 0.07 0.22 0.91 -0.75 4.35 4.79 1pa9A1 LEU 123 HB2 -0.29 -0.21 -0.01 -0.04 1.64 1.09 1pa9A1 LEU 123 HB3 -0.45 -0.04 0.11 -0.04 1.64 1.22 1pa9A1 LEU 123 HG -0.10 0.16 -0.24 -0.04 1.64 1.43 1pa9A1 LEU 123 HD13 -0.28 -0.05 -0.33 -0.04 0.93 0.23 1pa9A1 LEU 123 HD23 0.17 0.03 -0.21 -0.04 0.89 0.84 1pa9A1 ALA 124 H 0.14 0.16 -0.04 -0.55 8.40 8.12 1pa9A1 ALA 124 HA 0.06 -0.08 0.59 -0.75 4.34 4.15 1pa9A1 ALA 124 HB3 0.31 0.04 -0.07 -0.04 1.41 1.64 1pa9A1 SER 125 H 0.11 -0.01 0.15 -0.55 8.46 8.16 1pa9A1 SER 125 HA 0.18 0.26 0.43 -0.75 4.49 4.61 1pa9A1 SER 125 HB2 0.12 0.10 0.15 -0.04 3.95 4.27 1pa9A1 SER 125 HB3 0.12 0.09 -0.08 -0.04 3.93 4.02 1pa9A1 SER 126 H 0.15 0.61 0.33 -0.55 8.46 9.01 1pa9A1 SER 126 HA 0.20 0.12 0.42 -0.75 4.49 4.48 1pa9A1 SER 126 HB2 0.10 -0.01 0.14 -0.04 3.95 4.15 1pa9A1 SER 126 HB3 0.11 0.03 0.04 -0.04 3.93 4.08 1pa9A1 SER 127 H 0.11 0.09 -0.13 -0.55 8.46 7.98 1pa9A1 SER 127 HA 0.06 0.13 0.41 -0.75 4.49 4.34 1pa9A1 SER 127 HB2 0.10 -0.07 0.04 -0.04 3.95 3.98 1pa9A1 SER 127 HB3 0.08 0.05 0.00 -0.04 3.93 4.02 1pa9A1 GLU 128 H 0.14 0.03 -0.29 -0.55 8.60 7.93 1pa9A1 GLU 128 HA 0.43 0.07 0.46 -0.75 4.29 4.50 1pa9A1 GLU 128 HB2 0.10 0.11 0.11 -0.04 2.09 2.36 1pa9A1 GLU 128 HB3 0.06 0.08 -0.03 -0.04 1.99 2.06 1pa9A1 GLU 128 HG2 0.03 0.06 0.06 -0.04 2.34 2.45 1pa9A1 GLU 128 HG3 0.13 -0.07 0.06 -0.04 2.34 2.41 1pa9A1 ILE 129 H 0.09 0.40 -0.16 -0.55 8.25 8.03 1pa9A1 ILE 129 HA -0.07 0.10 0.33 -0.75 4.18 3.78 1pa9A1 ILE 129 HB 0.05 -0.04 -0.04 -0.04 1.89 1.82 1pa9A1 ILE 129 HG12 -0.04 0.38 -0.10 -0.04 1.49 1.68 1pa9A1 ILE 129 HG13 -0.05 -0.10 -0.14 -0.04 1.21 0.88 1pa9A1 ILE 129 HG23 0.06 -0.01 0.02 -0.04 0.93 0.97 1pa9A1 ILE 129 HD13 -0.05 -0.03 -0.33 -0.04 0.88 0.42 1pa9A1 ALA 130 H 0.04 0.33 -0.34 -0.55 8.40 7.89 1pa9A1 ALA 130 HA -0.01 0.05 0.44 -0.75 4.34 4.07 1pa9A1 ALA 130 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1pa9A1 ASN 131 H -0.01 0.40 -0.23 -0.55 8.53 8.15 1pa9A1 ASN 131 HA -0.13 -0.01 0.51 -0.75 4.76 4.37 1pa9A1 ASN 131 HB2 -0.20 0.08 0.17 -0.04 2.88 2.90 1pa9A1 ASN 131 HB3 -0.42 0.10 0.26 -0.04 2.79 2.69 1pa9A1 ASN 131 HD21 -0.51 0.01 -0.00 -0.04 7.03 6.48 1pa9A1 ASN 131 HD22 -0.57 0.02 0.02 -0.04 7.74 7.16 1pa9A1 GLN 132 H -0.09 0.23 0.27 -0.55 8.47 8.34 1pa9A1 GLN 132 HA -0.05 0.11 0.32 -0.75 4.36 3.98 1pa9A1 GLN 132 HB2 -0.06 -0.03 0.10 -0.04 2.15 2.13 1pa9A1 GLN 132 HB3 -0.04 -0.01 0.12 -0.04 2.02 2.06 1pa9A1 GLN 132 HG2 -0.04 0.12 0.17 -0.04 2.40 2.61 1pa9A1 GLN 132 HG3 -0.03 -0.03 0.07 -0.04 2.39 2.37 1pa9A1 GLN 132 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 1pa9A1 GLN 132 HE22 -0.03 0.39 0.04 -0.04 7.69 8.05 1pa9A1 ARG 133 H -0.21 0.04 -0.48 -0.55 8.46 7.25 1pa9A1 ARG 133 HA -0.07 0.11 0.48 -0.75 4.34 4.10 1pa9A1 ARG 133 HB2 -0.14 -0.02 0.06 -0.04 1.90 1.76 1pa9A1 ARG 133 HB3 -0.38 -0.02 0.00 -0.04 1.80 1.36 1pa9A1 ARG 133 HG2 -0.09 -0.03 -0.02 -0.04 1.67 1.49 1pa9A1 ARG 133 HG3 -0.01 0.04 -0.11 -0.04 1.67 1.55 1pa9A1 ARG 133 HD2 -0.04 -0.02 0.04 -0.04 3.22 3.16 1pa9A1 ARG 133 HD3 0.00 -0.00 0.04 -0.04 3.22 3.21 1pa9A1 PHE 134 H -0.12 0.54 -0.23 -0.55 8.34 7.98 1pa9A1 PHE 134 HA -0.04 0.12 0.64 -0.75 4.62 4.58 1pa9A1 PHE 134 HB2 -0.07 0.31 0.08 -0.04 3.15 3.43 1pa9A1 PHE 134 HB3 -0.07 -0.07 0.03 -0.04 3.06 2.91 1pa9A1 PHE 134 HD2 -0.01 0.16 0.01 -0.04 7.28 7.40 1pa9A1 PHE 134 HE2 0.02 -0.04 -0.02 -0.04 7.38 7.29 1pa9A1 PHE 134 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 1pa9A1 GLY 135 H 0.01 0.27 -0.37 -0.55 8.43 7.79 1pa9A1 GLY 135 HA2 -0.02 0.01 0.27 -0.51 4.01 3.76 1pa9A1 GLY 135 HA3 -0.02 0.01 0.33 -0.51 4.01 3.81 1pa9A1 MET 136 H -0.05 0.16 -0.27 -0.55 8.47 7.76 1pa9A1 MET 136 HA -0.24 0.27 0.78 -0.75 4.52 4.58 1pa9A1 MET 136 HB2 -0.24 0.02 -0.02 -0.04 2.15 1.88 1pa9A1 MET 136 HB3 -1.13 -0.03 -0.06 -0.04 2.03 0.77 1pa9A1 MET 136 HG2 -0.48 0.06 -0.10 -0.04 2.63 2.07 1pa9A1 MET 136 HG3 -0.14 0.22 -0.49 -0.04 2.56 2.10 1pa9A1 MET 136 HE3 -0.28 -0.03 -0.05 -0.04 2.10 1.71 1pa9A1 PRO 137 HA 0.07 -0.00 0.37 -0.51 4.44 4.37 1pa9A1 PRO 137 HB2 0.19 0.01 -0.12 -0.04 2.28 2.32 1pa9A1 PRO 137 HB3 0.10 -0.01 0.01 -0.04 2.02 2.08 1pa9A1 PRO 137 HG2 0.29 -0.00 -0.01 -0.04 2.03 2.26 1pa9A1 PRO 137 HG3 0.05 0.02 -0.21 -0.04 2.03 1.85 1pa9A1 PRO 137 HD2 0.12 0.28 0.19 -0.04 3.68 4.23 1pa9A1 PRO 137 HD3 0.03 0.06 -0.08 -0.04 3.65 3.63 1pa9A1 ASP 138 H 0.05 0.16 0.07 -0.55 8.40 8.13 1pa9A1 ASP 138 HA -0.19 0.07 0.49 -0.75 4.63 4.25 1pa9A1 ASP 138 HB2 -0.06 0.11 0.09 -0.04 2.71 2.80 1pa9A1 ASP 138 HB3 -0.05 0.02 0.17 -0.04 2.70 2.81 1pa9A1 TYR 139 H 0.17 0.58 -0.21 -0.55 8.29 8.27 1pa9A1 TYR 139 HA 0.15 0.18 0.38 -0.75 4.56 4.51 1pa9A1 TYR 139 HB2 0.08 0.00 -0.02 -0.04 3.06 3.08 1pa9A1 TYR 139 HB3 0.01 -0.01 -0.11 -0.04 2.98 2.82 1pa9A1 TYR 139 HD2 0.09 0.12 -0.17 -0.04 7.15 7.15 1pa9A1 TYR 139 HE2 -0.33 0.01 -0.12 -0.04 6.85 6.37 1pa9A1 PHE 140 H -0.92 -0.01 -0.21 -0.55 8.34 6.64 1pa9A1 PHE 140 HA -0.04 0.35 0.99 -0.75 4.62 5.17 1pa9A1 PHE 140 HB2 -0.30 0.02 -0.06 -0.04 3.15 2.77 1pa9A1 PHE 140 HB3 -0.55 0.04 -0.16 -0.04 3.06 2.35 1pa9A1 PHE 140 HD2 -1.19 0.02 -0.24 -0.04 7.28 5.82 1pa9A1 PHE 140 HE2 -0.46 0.01 -0.10 -0.04 7.38 6.79 1pa9A1 PHE 140 HZ -1.09 0.01 -0.11 -0.04 7.32 6.09 1pa9A1 ARG 141 H -0.74 0.04 -0.14 -0.55 8.46 7.07 1pa9A1 ARG 141 HA -0.49 0.18 0.60 -0.75 4.34 3.88 1pa9A1 ARG 141 HB2 -0.40 0.01 -0.02 -0.04 1.90 1.46 1pa9A1 ARG 141 HB3 -0.15 0.01 0.06 -0.04 1.80 1.68 1pa9A1 ARG 141 HG2 -0.70 0.06 -0.13 -0.04 1.67 0.86 1pa9A1 ARG 141 HG3 -1.38 -0.09 -0.12 -0.04 1.67 0.03 1pa9A1 ARG 141 HD2 0.06 0.01 -0.04 -0.04 3.22 3.21 1pa9A1 ARG 141 HD3 0.04 -0.02 -0.07 -0.04 3.22 3.13 1pa9A1 GLN 142 H -0.10 0.23 -0.34 -0.55 8.47 7.72 1pa9A1 GLN 142 HA 0.01 0.11 0.64 -0.75 4.36 4.37 1pa9A1 GLN 142 HB2 0.01 0.01 0.09 -0.04 2.15 2.21 1pa9A1 GLN 142 HB3 -0.02 0.00 -0.14 -0.04 2.02 1.82 1pa9A1 GLN 142 HG2 -0.05 0.02 -0.02 -0.04 2.40 2.31 1pa9A1 GLN 142 HG3 0.04 0.13 -0.16 -0.04 2.39 2.35 1pa9A1 GLN 142 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.86 1pa9A1 GLN 142 HE22 0.03 0.10 -0.04 -0.04 7.69 7.75 1pa9A1 SER 143 H 0.03 0.07 0.16 -0.55 8.46 8.18 1pa9A1 SER 143 HA 0.06 0.16 0.52 -0.75 4.49 4.47 1pa9A1 SER 143 HB2 0.01 -0.05 0.14 -0.04 3.95 4.01 1pa9A1 SER 143 HB3 0.01 0.16 0.27 -0.04 3.93 4.33 1pa9A1 GLY 144 H 0.03 0.61 0.43 -0.55 8.43 8.95 1pa9A1 GLY 144 HA2 -0.12 0.04 0.47 -0.51 4.01 3.89 1pa9A1 GLY 144 HA3 -0.10 0.07 0.32 -0.51 4.01 3.80 1pa9A1 THR 145 H -0.50 0.24 0.19 -0.55 8.28 7.65 1pa9A1 THR 145 HA -0.17 0.28 1.08 -0.75 4.39 4.83 1pa9A1 THR 145 HB -0.17 -0.05 0.11 -0.04 4.32 4.16 1pa9A1 THR 145 HG23 -0.07 -0.00 -0.20 -0.04 1.22 0.91 1pa9A1 TYR 146 H 0.07 0.92 0.18 -0.55 8.29 8.91 1pa9A1 TYR 146 HA 0.04 0.11 0.87 -0.75 4.56 4.83 1pa9A1 TYR 146 HB2 0.12 -0.01 0.06 -0.04 3.06 3.20 1pa9A1 TYR 146 HB3 0.11 -0.09 0.01 -0.04 2.98 2.97 1pa9A1 TYR 146 HD2 -0.01 0.05 -0.14 -0.04 7.15 7.01 1pa9A1 TYR 146 HE2 0.02 0.03 -0.17 -0.04 6.85 6.68 1pa9A1 GLY 147 H 0.05 0.18 0.08 -0.55 8.43 8.19 1pa9A1 GLY 147 HA2 0.04 0.06 0.36 -0.51 4.01 3.95 1pa9A1 GLY 147 HA3 0.07 0.02 0.55 -0.51 4.01 4.13 1pa9A1 SER 148 H 0.05 0.14 0.23 -0.55 8.46 8.34 1pa9A1 SER 148 HA 0.01 0.18 0.74 -0.75 4.49 4.66 1pa9A1 SER 148 HB2 0.02 -0.02 0.19 -0.04 3.95 4.10 1pa9A1 SER 148 HB3 0.02 -0.01 0.06 -0.04 3.93 3.95 1pa9A1 ILE 149 H 0.07 0.47 -0.16 -0.55 8.25 8.07 1pa9A1 ILE 149 HA 0.01 0.32 1.07 -0.75 4.18 4.83 1pa9A1 ILE 149 HB 0.11 0.02 0.15 -0.04 1.89 2.13 1pa9A1 ILE 149 HG12 0.04 0.08 -0.12 -0.04 1.49 1.44 1pa9A1 ILE 149 HG13 0.06 -0.17 -0.10 -0.04 1.21 0.96 1pa9A1 ILE 149 HG23 -0.06 0.01 -0.23 -0.04 0.93 0.60 1pa9A1 ILE 149 HD13 0.10 -0.00 -0.07 -0.04 0.88 0.87 1pa9A1 THR 150 H -0.02 0.75 0.37 -0.55 8.28 8.83 1pa9A1 THR 150 HA -0.04 0.18 1.13 -0.75 4.39 4.91 1pa9A1 THR 150 HB -0.03 0.02 -0.00 -0.04 4.32 4.26 1pa9A1 THR 150 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.99 1pa9A1 VAL 151 H -0.03 0.85 0.41 -0.55 8.24 8.92 1pa9A1 VAL 151 HA -0.09 0.40 1.20 -0.75 4.13 4.88 1pa9A1 VAL 151 HB -0.03 -0.04 0.09 -0.04 2.12 2.10 1pa9A1 VAL 151 HG13 -0.02 0.00 -0.26 -0.04 0.97 0.65 1pa9A1 VAL 151 HG23 -1.12 -0.01 -0.24 -0.04 0.95 -0.46 1pa9A1 GLU 152 H 0.00 0.61 0.33 -0.55 8.60 8.99 1pa9A1 GLU 152 HA 0.03 0.07 1.00 -0.75 4.29 4.63 1pa9A1 GLU 152 HB2 0.01 -0.00 0.00 -0.04 2.09 2.06 1pa9A1 GLU 152 HB3 0.02 -0.02 0.18 -0.04 1.99 2.13 1pa9A1 GLU 152 HG2 0.04 0.09 -0.30 -0.04 2.34 2.13 1pa9A1 GLU 152 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 1pa9A1 SER 153 H 0.05 0.08 0.06 -0.55 8.46 8.11 1pa9A1 SER 153 HA 0.11 0.33 0.95 -0.75 4.49 5.12 1pa9A1 SER 153 HB2 0.07 0.09 -0.41 -0.04 3.95 3.66 1pa9A1 SER 153 HB3 0.06 -0.19 -0.36 -0.04 3.93 3.40 1pa9A1 LYS 154 H 0.16 0.49 0.31 -0.55 8.42 8.83 1pa9A1 LYS 154 HA 0.10 0.09 0.84 -0.75 4.32 4.59 1pa9A1 LYS 154 HB2 0.08 0.01 0.06 -0.04 1.87 1.97 1pa9A1 LYS 154 HB3 0.05 0.06 -0.02 -0.04 1.79 1.84 1pa9A1 LYS 154 HG2 0.04 -0.01 -0.04 -0.04 1.46 1.41 1pa9A1 LYS 154 HG3 0.06 0.07 -0.62 -0.04 1.46 0.93 1pa9A1 LYS 154 HD2 0.03 -0.03 -0.14 -0.04 1.69 1.51 1pa9A1 LYS 154 HD3 0.05 0.04 -0.18 -0.04 1.68 1.54 1pa9A1 LYS 154 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.91 1pa9A1 LYS 154 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 1pa9A1 MET 155 H 0.08 0.11 0.16 -0.55 8.47 8.28 1pa9A1 MET 155 HA -0.11 0.12 0.72 -0.75 4.52 4.49 1pa9A1 MET 155 HB2 0.01 -0.05 0.16 -0.04 2.15 2.23 1pa9A1 MET 155 HB3 -0.11 0.11 0.06 -0.04 2.03 2.05 1pa9A1 MET 155 HG2 0.13 0.02 0.02 -0.04 2.63 2.76 1pa9A1 MET 155 HG3 0.16 -0.02 0.03 -0.04 2.56 2.69 1pa9A1 MET 155 HE3 -0.02 0.00 -0.00 -0.04 2.10 2.04 1pa9A1 THR 156 H -0.22 0.68 0.23 -0.55 8.28 8.43 1pa9A1 THR 156 HA -0.04 0.17 0.85 -0.75 4.39 4.62 1pa9A1 THR 156 HB -0.03 -0.16 0.16 -0.04 4.32 4.25 1pa9A1 THR 156 HG23 0.01 0.02 -0.24 -0.04 1.22 0.96 1pa9A1 GLN 157 H -0.04 0.09 0.12 -0.55 8.47 8.09 1pa9A1 GLN 157 HA -0.05 0.18 0.66 -0.75 4.36 4.40 1pa9A1 GLN 157 HB2 -0.02 0.00 0.12 -0.04 2.15 2.21 1pa9A1 GLN 157 HB3 -0.02 0.02 0.08 -0.04 2.02 2.05 1pa9A1 GLN 157 HG2 -0.03 -0.03 -0.20 -0.04 2.40 2.10 1pa9A1 GLN 157 HG3 -0.02 0.03 -0.06 -0.04 2.39 2.30 1pa9A1 GLN 157 HE21 -0.01 0.05 -0.00 -0.04 6.97 6.97 1pa9A1 GLN 157 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.61 1pa9A1 GLN 158 H -0.03 0.21 0.23 -0.55 8.47 8.33 1pa9A1 GLN 158 HA -0.04 0.26 1.06 -0.75 4.36 4.90 1pa9A1 GLN 158 HB2 -0.02 -0.03 0.15 -0.04 2.15 2.21 1pa9A1 GLN 158 HB3 -0.02 -0.04 -0.01 -0.04 2.02 1.91 1pa9A1 GLN 158 HG2 -0.05 0.00 0.03 -0.04 2.40 2.34 1pa9A1 GLN 158 HG3 -0.06 0.06 -0.15 -0.04 2.39 2.20 1pa9A1 GLN 158 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1pa9A1 GLN 158 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 1pa9A1 VAL 159 H -0.01 0.77 0.31 -0.55 8.24 8.75 1pa9A1 VAL 159 HA -0.01 0.17 1.06 -0.75 4.13 4.59 1pa9A1 VAL 159 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 1pa9A1 VAL 159 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.79 1pa9A1 VAL 159 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.70 1pa9A1 GLY 160 H -0.01 0.18 0.14 -0.55 8.43 8.19 1pa9A1 GLY 160 HA2 -0.01 0.09 0.65 -0.51 4.01 4.23 1pa9A1 GLY 160 HA3 -0.02 -0.00 0.32 -0.51 4.01 3.80 1pa9A1 LEU 161 H -0.03 0.74 0.32 -0.55 8.37 8.86 1pa9A1 LEU 161 HA -0.03 0.22 0.79 -0.75 4.35 4.58 1pa9A1 LEU 161 HB2 -0.05 0.00 -0.05 -0.04 1.64 1.50 1pa9A1 LEU 161 HB3 -0.05 -0.02 0.08 -0.04 1.64 1.61 1pa9A1 LEU 161 HG -0.01 0.06 -0.21 -0.04 1.64 1.44 1pa9A1 LEU 161 HD13 -0.00 -0.02 -0.20 -0.04 0.93 0.66 1pa9A1 LEU 161 HD23 -0.01 0.01 -0.30 -0.04 0.89 0.55 1pa9A1 GLY 162 H -0.03 0.04 -0.08 -0.55 8.43 7.81 1pa9A1 GLY 162 HA2 -0.03 0.01 0.32 -0.51 4.01 3.80 1pa9A1 GLY 162 HA3 -0.05 0.25 0.80 -0.51 4.01 4.51 1pa9A1 ASP 163 H -0.04 0.20 0.14 -0.55 8.40 8.15 1pa9A1 ASP 163 HA -0.04 0.08 0.35 -0.75 4.63 4.27 1pa9A1 ASP 163 HB2 -0.08 0.12 -0.08 -0.04 2.71 2.62 1pa9A1 ASP 163 HB3 -0.06 0.05 0.25 -0.04 2.70 2.89 1pa9A1 GLY 164 H -0.03 -0.00 -0.37 -0.55 8.43 7.49 1pa9A1 GLY 164 HA2 -0.02 0.00 0.23 -0.51 4.01 3.72 1pa9A1 GLY 164 HA3 -0.02 0.13 0.42 -0.51 4.01 4.04 1pa9A1 ILE 165 H -0.05 0.48 -0.47 -0.55 8.25 7.66 1pa9A1 ILE 165 HA -0.02 0.09 0.51 -0.75 4.18 4.00 1pa9A1 ILE 165 HB -0.08 0.06 0.02 -0.04 1.89 1.84 1pa9A1 ILE 165 HG12 -0.22 -0.11 -0.03 -0.04 1.49 1.10 1pa9A1 ILE 165 HG13 -0.08 0.10 -0.03 -0.04 1.21 1.16 1pa9A1 ILE 165 HG23 -0.05 -0.02 -0.22 -0.04 0.93 0.60 1pa9A1 ILE 165 HD13 -0.09 0.02 -0.06 -0.04 0.88 0.71 1pa9A1 MET 166 H -0.00 0.10 0.19 -0.55 8.47 8.21 1pa9A1 MET 166 HA -0.01 0.18 1.04 -0.75 4.52 4.98 1pa9A1 MET 166 HB2 -0.00 0.06 -0.13 -0.04 2.15 2.03 1pa9A1 MET 166 HB3 -0.00 -0.07 0.05 -0.04 2.03 1.97 1pa9A1 MET 166 HG2 0.00 0.01 -0.13 -0.04 2.63 2.47 1pa9A1 MET 166 HG3 -0.01 0.04 -0.36 -0.04 2.56 2.19 1pa9A1 MET 166 HE3 -0.01 -0.00 -0.13 -0.04 2.10 1.92 1pa9A1 ALA 167 H -0.01 0.67 0.24 -0.55 8.40 8.76 1pa9A1 ALA 167 HA 0.00 0.19 0.90 -0.75 4.34 4.68 1pa9A1 ALA 167 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1pa9A1 ASP 168 H 0.03 0.78 0.31 -0.55 8.40 8.98 1pa9A1 ASP 168 HA -0.04 0.11 0.93 -0.75 4.63 4.89 1pa9A1 ASP 168 HB2 0.29 0.01 0.19 -0.04 2.71 3.16 1pa9A1 ASP 168 HB3 -0.01 0.08 -0.00 -0.04 2.70 2.73 1pa9A1 MET 169 H -0.13 0.68 0.34 -0.55 8.47 8.82 1pa9A1 MET 169 HA 0.04 0.34 1.03 -0.75 4.52 5.17 1pa9A1 MET 169 HB2 -0.05 0.15 0.16 -0.04 2.15 2.37 1pa9A1 MET 169 HB3 -0.06 -0.18 0.04 -0.04 2.03 1.79 1pa9A1 MET 169 HG2 0.00 -0.03 0.04 -0.04 2.63 2.60 1pa9A1 MET 169 HG3 0.03 0.34 0.18 -0.04 2.56 3.06 1pa9A1 MET 169 HE3 0.01 0.01 -0.25 -0.04 2.10 1.83 1pa9A1 TYR 170 H 0.17 0.57 0.46 -0.55 8.29 8.94 1pa9A1 TYR 170 HA 0.06 0.17 0.97 -0.75 4.56 5.01 1pa9A1 TYR 170 HB2 0.10 -0.07 -0.05 -0.04 3.06 3.00 1pa9A1 TYR 170 HB3 0.11 0.06 0.10 -0.04 2.98 3.20 1pa9A1 TYR 170 HD2 0.12 0.02 -0.26 -0.04 7.15 6.98 1pa9A1 TYR 170 HE2 0.21 -0.01 -0.11 -0.04 6.85 6.90 1pa9A1 THR 171 H 0.21 0.50 0.35 -0.55 8.28 8.79 1pa9A1 THR 171 HA 0.10 0.26 0.84 -0.75 4.39 4.83 1pa9A1 THR 171 HB 0.07 -0.04 0.05 -0.04 4.32 4.37 1pa9A1 THR 171 HG23 0.05 -0.00 -0.26 -0.04 1.22 0.97 1pa9A1 LEU 172 H 0.10 0.64 0.25 -0.55 8.37 8.81 1pa9A1 LEU 172 HA 0.11 0.30 1.03 -0.75 4.35 5.04 1pa9A1 LEU 172 HB2 0.16 -0.01 0.15 -0.04 1.64 1.89 1pa9A1 LEU 172 HB3 0.18 0.01 -0.06 -0.04 1.64 1.72 1pa9A1 LEU 172 HG 0.15 -0.04 -0.20 -0.04 1.64 1.52 1pa9A1 LEU 172 HD13 0.32 -0.01 -0.12 -0.04 0.93 1.07 1pa9A1 LEU 172 HD23 0.18 0.03 -0.05 -0.04 0.89 1.01 1pa9A1 THR 173 H 0.05 0.62 0.27 -0.55 8.28 8.67 1pa9A1 THR 173 HA 0.04 0.22 0.91 -0.75 4.39 4.81 1pa9A1 THR 173 HB 0.02 -0.09 0.18 -0.04 4.32 4.40 1pa9A1 THR 173 HG23 0.02 -0.00 -0.22 -0.04 1.22 0.98 1pa9A1 ILE 174 H 0.04 0.99 0.34 -0.55 8.25 9.06 1pa9A1 ILE 174 HA -0.06 0.14 0.90 -0.75 4.18 4.40 1pa9A1 ILE 174 HB 0.04 0.01 0.22 -0.04 1.89 2.13 1pa9A1 ILE 174 HG12 -0.01 -0.06 -0.16 -0.04 1.49 1.22 1pa9A1 ILE 174 HG13 0.07 0.06 -0.19 -0.04 1.21 1.11 1pa9A1 ILE 174 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.71 1pa9A1 ILE 174 HD13 0.19 0.02 -0.08 -0.04 0.88 0.97 1pa9A1 ARG 175 H -0.03 0.76 0.39 -0.55 8.46 9.03 1pa9A1 ARG 175 HA 0.01 0.17 0.95 -0.75 4.34 4.72 1pa9A1 ARG 175 HB2 -0.01 0.01 0.11 -0.04 1.90 1.97 1pa9A1 ARG 175 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.71 1pa9A1 ARG 175 HG2 0.01 0.03 -0.20 -0.04 1.67 1.47 1pa9A1 ARG 175 HG3 0.00 0.05 -0.26 -0.04 1.67 1.42 1pa9A1 ARG 175 HD2 0.00 -0.02 -0.08 -0.04 3.22 3.09 1pa9A1 ARG 175 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.11 1pa9A1 GLU 176 H 0.01 0.33 0.08 -0.55 8.60 8.47 1pa9A1 GLU 176 HA 0.01 0.20 0.74 -0.75 4.29 4.48 1pa9A1 GLU 176 HB2 0.02 0.03 -0.23 -0.04 2.09 1.86 1pa9A1 GLU 176 HB3 0.02 -0.01 -0.09 -0.04 1.99 1.87 1pa9A1 GLU 176 HG2 0.02 0.14 -0.22 -0.04 2.34 2.23 1pa9A1 GLU 176 HG3 0.02 0.11 -0.01 -0.04 2.34 2.42 1pa9A1 ALA 177 H 0.01 0.21 0.16 -0.55 8.40 8.23 1pa9A1 ALA 177 HA 0.01 -0.01 0.44 -0.75 4.34 4.03 1pa9A1 ALA 177 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1pa9A1 GLY 178 H 0.01 0.11 0.23 -0.55 8.43 8.22 1pa9A1 GLY 178 HA2 0.01 -0.03 0.37 -0.51 4.01 3.85 1pa9A1 GLY 178 HA3 0.01 0.07 0.49 -0.51 4.01 4.08 1pa9A1 GLN 179 H 0.01 0.58 -0.24 -0.55 8.47 8.28 1pa9A1 GLN 179 HA 0.01 0.16 0.89 -0.75 4.36 4.67 1pa9A1 GLN 179 HB2 0.02 -0.00 -0.05 -0.04 2.15 2.07 1pa9A1 GLN 179 HB3 0.02 0.05 -0.00 -0.04 2.02 2.05 1pa9A1 GLN 179 HG2 0.01 0.06 -0.32 -0.04 2.40 2.11 1pa9A1 GLN 179 HG3 0.02 -0.06 -0.13 -0.04 2.39 2.18 1pa9A1 GLN 179 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.87 1pa9A1 GLN 179 HE22 0.01 -0.00 -0.16 -0.04 7.69 7.50 1pa9A1 LYS 180 H 0.02 0.14 0.12 -0.55 8.42 8.14 1pa9A1 LYS 180 HA 0.02 0.01 0.54 -0.75 4.32 4.14 1pa9A1 LYS 180 HB2 0.04 0.09 -0.06 -0.04 1.87 1.90 1pa9A1 LYS 180 HB3 0.03 0.01 0.08 -0.04 1.79 1.87 1pa9A1 LYS 180 HG2 0.02 0.06 0.04 -0.04 1.46 1.53 1pa9A1 LYS 180 HG3 0.02 -0.05 0.08 -0.04 1.46 1.47 1pa9A1 LYS 180 HD2 0.02 -0.08 0.13 -0.04 1.69 1.72 1pa9A1 LYS 180 HD3 0.02 0.10 0.02 -0.04 1.68 1.77 1pa9A1 LYS 180 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 1pa9A1 LYS 180 HE3 0.01 0.03 0.04 -0.04 2.99 3.03 1pa9A1 THR 181 H 0.03 0.05 0.20 -0.55 8.28 8.01 1pa9A1 THR 181 HA 0.03 0.22 0.59 -0.75 4.39 4.47 1pa9A1 THR 181 HB 0.03 -0.03 0.13 -0.04 4.32 4.40 1pa9A1 THR 181 HG23 0.02 -0.00 -0.25 -0.04 1.22 0.95 1pa9A1 ILE 182 H 0.04 0.48 0.34 -0.55 8.25 8.57 1pa9A1 ILE 182 HA 0.09 0.18 0.98 -0.75 4.18 4.68 1pa9A1 ILE 182 HB 0.07 -0.09 0.15 -0.04 1.89 1.97 1pa9A1 ILE 182 HG12 0.06 0.16 -0.28 -0.04 1.49 1.39 1pa9A1 ILE 182 HG13 0.06 0.06 0.00 -0.04 1.21 1.29 1pa9A1 ILE 182 HG23 0.13 0.01 -0.17 -0.04 0.93 0.87 1pa9A1 ILE 182 HD13 0.12 0.03 -0.08 -0.04 0.88 0.92 1pa9A1 SER 183 H 0.06 0.23 0.16 -0.55 8.46 8.37 1pa9A1 SER 183 HA 0.06 0.33 1.09 -0.75 4.49 5.22 1pa9A1 SER 183 HB2 0.03 -0.04 -0.11 -0.04 3.95 3.79 1pa9A1 SER 183 HB3 0.03 -0.07 -0.06 -0.04 3.93 3.79 1pa9A1 VAL 184 H 0.08 0.56 0.31 -0.55 8.24 8.64 1pa9A1 VAL 184 HA 0.07 0.42 0.99 -0.75 4.13 4.86 1pa9A1 VAL 184 HB 0.10 -0.15 0.05 -0.04 2.12 2.08 1pa9A1 VAL 184 HG13 0.05 0.09 -0.25 -0.04 0.97 0.83 1pa9A1 VAL 184 HG23 0.09 0.03 -0.28 -0.04 0.95 0.74 1pa9A1 PRO 185 HA 0.06 0.15 0.81 -0.51 4.44 4.95 1pa9A1 PRO 185 HB2 0.03 -0.05 0.02 -0.04 2.28 2.24 1pa9A1 PRO 185 HB3 0.02 -0.03 0.12 -0.04 2.02 2.10 1pa9A1 PRO 185 HG2 0.03 0.05 0.05 -0.04 2.03 2.12 1pa9A1 PRO 185 HG3 0.02 0.09 0.13 -0.04 2.03 2.24 1pa9A1 PRO 185 HD2 0.06 0.31 0.17 -0.04 3.68 4.18 1pa9A1 PRO 185 HD3 0.03 0.09 0.05 -0.04 3.65 3.77 1pa9A1 VAL 186 H 0.09 0.82 0.41 -0.55 8.24 9.01 1pa9A1 VAL 186 HA -0.01 0.26 1.07 -0.75 4.13 4.70 1pa9A1 VAL 186 HB 0.23 -0.15 0.05 -0.04 2.12 2.20 1pa9A1 VAL 186 HG13 -0.28 -0.01 -0.19 -0.04 0.97 0.46 1pa9A1 VAL 186 HG23 0.05 0.05 -0.25 -0.04 0.95 0.76 1pa9A1 VAL 187 H -0.03 0.74 0.30 -0.55 8.24 8.70 1pa9A1 VAL 187 HA 0.06 0.15 0.79 -0.75 4.13 4.37 1pa9A1 VAL 187 HB 0.01 -0.01 0.13 -0.04 2.12 2.20 1pa9A1 VAL 187 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.74 1pa9A1 VAL 187 HG23 0.02 0.02 -0.21 -0.04 0.95 0.74 1pa9A1 HIS 188 H 0.20 0.81 0.17 -0.55 8.41 9.05 1pa9A1 HIS 188 HA -0.08 0.25 1.15 -0.75 4.63 5.21 1pa9A1 HIS 188 HB2 -0.10 -0.01 -0.03 -0.04 3.26 3.08 1pa9A1 HIS 188 HB3 0.34 0.07 0.18 -0.04 3.20 3.74 1pa9A1 HIS 188 HD2 0.05 0.25 -0.11 -0.04 6.97 7.11 1pa9A1 HIS 188 HE1 0.21 -0.09 -0.10 -0.04 7.75 7.73 1pa9A1 VAL 189 H 0.09 0.57 0.22 -0.55 8.24 8.58 1pa9A1 VAL 189 HA -0.01 0.24 0.79 -0.75 4.13 4.40 1pa9A1 VAL 189 HB 0.20 0.01 0.23 -0.04 2.12 2.51 1pa9A1 VAL 189 HG13 0.23 -0.06 -0.14 -0.04 0.97 0.96 1pa9A1 VAL 189 HG23 0.15 0.02 -0.09 -0.04 0.95 0.99 1pa9A1 GLY 190 H -0.19 0.37 0.22 -0.55 8.43 8.29 1pa9A1 GLY 190 HA2 -0.31 0.22 0.49 -0.51 4.01 3.89 1pa9A1 GLY 190 HA3 -0.21 0.05 0.32 -0.51 4.01 3.66 1pa9A1 ASN 191 H 0.05 0.14 -0.19 -0.55 8.53 7.98 1pa9A1 ASN 191 HA 0.10 0.13 0.85 -0.75 4.76 5.09 1pa9A1 ASN 191 HB2 0.05 0.04 0.18 -0.04 2.88 3.11 1pa9A1 ASN 191 HB3 0.04 0.03 -0.09 -0.04 2.79 2.74 1pa9A1 ASN 191 HD21 0.00 0.45 0.26 -0.04 7.03 7.70 1pa9A1 ASN 191 HD22 0.02 -0.00 0.06 -0.04 7.74 7.78 1pa9A1 TRP 192 H 0.25 0.29 -0.28 -0.55 7.97 7.70 1pa9A1 TRP 192 HA 0.01 0.16 0.73 -0.75 4.62 4.77 1pa9A1 TRP 192 HB2 0.00 -0.04 -0.02 -0.04 3.23 3.13 1pa9A1 TRP 192 HB3 0.02 0.16 0.14 -0.04 3.23 3.50 1pa9A1 TRP 192 HD1 0.01 0.20 -0.40 -0.04 7.22 6.99 1pa9A1 TRP 192 HE1 0.00 0.24 -0.29 -0.04 10.20 10.12 1pa9A1 TRP 192 HE3 0.00 0.05 -0.03 -0.04 7.59 7.57 1pa9A1 TRP 192 HZ2 0.00 0.02 0.11 -0.04 7.44 7.53 1pa9A1 TRP 192 HZ3 0.00 0.06 -0.07 -0.04 7.13 7.08 1pa9A1 TRP 192 HH2 0.00 0.04 0.01 -0.04 7.19 7.21 1pa9A1 PRO 193 HA 0.13 -0.08 0.40 -0.51 4.44 4.38 1pa9A1 PRO 193 HB2 0.15 0.02 -0.04 -0.04 2.28 2.37 1pa9A1 PRO 193 HB3 0.10 0.05 0.03 -0.04 2.02 2.16 1pa9A1 PRO 193 HG2 0.09 0.06 0.02 -0.04 2.03 2.16 1pa9A1 PRO 193 HG3 0.11 0.03 -0.03 -0.04 2.03 2.10 1pa9A1 PRO 193 HD2 0.23 0.04 0.09 -0.04 3.68 4.00 1pa9A1 PRO 193 HD3 0.17 0.52 0.05 -0.04 3.65 4.35 1pa9A1 ASP 194 H 0.04 0.06 0.19 -0.55 8.40 8.15 1pa9A1 ASP 194 HA -0.09 -0.05 0.48 -0.75 4.63 4.22 1pa9A1 ASP 194 HB2 -0.05 -0.01 0.20 -0.04 2.71 2.81 1pa9A1 ASP 194 HB3 -0.02 0.07 0.12 -0.04 2.70 2.82 1pa9A1 GLN 195 H -0.07 -0.02 0.23 -0.55 8.47 8.05 1pa9A1 GLN 195 HA -0.02 -0.08 0.36 -0.75 4.36 3.86 1pa9A1 GLN 195 HB2 0.01 0.29 -0.01 -0.04 2.15 2.40 1pa9A1 GLN 195 HB3 -0.01 -0.00 0.19 -0.04 2.02 2.16 1pa9A1 GLN 195 HG2 -0.06 -0.15 -0.30 -0.04 2.40 1.85 1pa9A1 GLN 195 HG3 -0.04 0.08 -0.08 -0.04 2.39 2.30 1pa9A1 GLN 195 HE21 -0.08 0.02 0.00 -0.04 6.97 6.86 1pa9A1 GLN 195 HE22 -0.05 0.06 0.01 -0.04 7.69 7.67 1pa9A1 THR 196 H 0.13 0.22 -0.18 -0.55 8.28 7.90 1pa9A1 THR 196 HA 0.11 0.17 0.88 -0.75 4.39 4.79 1pa9A1 THR 196 HB 0.12 -0.07 0.03 -0.04 4.32 4.37 1pa9A1 THR 196 HG23 0.09 0.06 -0.28 -0.04 1.22 1.05 1pa9A1 ALA 197 H 0.12 0.26 0.05 -0.55 8.40 8.28 1pa9A1 ALA 197 HA 0.42 0.12 0.86 -0.75 4.34 4.98 1pa9A1 ALA 197 HB3 0.09 -0.00 -0.20 -0.04 1.41 1.26 1pa9A1 VAL 198 H -0.69 0.10 0.05 -0.55 8.24 7.15 1pa9A1 VAL 198 HA -0.33 0.10 0.54 -0.75 4.13 3.69 1pa9A1 VAL 198 HB -0.50 -0.03 0.07 -0.04 2.12 1.61 1pa9A1 VAL 198 HG13 -1.31 0.02 -0.01 -0.04 0.97 -0.37 1pa9A1 VAL 198 HG23 -1.17 0.03 -0.11 -0.04 0.95 -0.35 1pa9A1 SER 199 H -0.19 0.09 0.13 -0.55 8.46 7.95 1pa9A1 SER 199 HA -0.09 0.17 0.34 -0.75 4.49 4.16 1pa9A1 SER 199 HB2 -0.07 -0.00 0.16 -0.04 3.95 3.99 1pa9A1 SER 199 HB3 -0.09 0.12 0.16 -0.04 3.93 4.08 1pa9A1 SER 200 H -0.06 0.20 0.17 -0.55 8.46 8.21 1pa9A1 SER 200 HA -0.05 0.13 0.39 -0.75 4.49 4.21 1pa9A1 SER 200 HB2 -0.04 0.11 0.01 -0.04 3.95 3.99 1pa9A1 SER 200 HB3 -0.04 0.05 0.15 -0.04 3.93 4.06 1pa9A1 GLU 201 H -0.06 0.04 -0.17 -0.55 8.60 7.86 1pa9A1 GLU 201 HA -0.05 0.17 0.41 -0.75 4.29 4.07 1pa9A1 GLU 201 HB2 -0.05 0.08 -0.07 -0.04 2.09 2.01 1pa9A1 GLU 201 HB3 -0.04 0.09 0.06 -0.04 1.99 2.06 1pa9A1 GLU 201 HG2 -0.07 -0.20 0.03 -0.04 2.34 2.06 1pa9A1 GLU 201 HG3 -0.05 0.06 0.02 -0.04 2.34 2.33 1pa9A1 VAL 202 H -0.11 -0.01 -0.27 -0.55 8.24 7.31 1pa9A1 VAL 202 HA -0.09 0.29 0.43 -0.75 4.13 4.01 1pa9A1 VAL 202 HB -0.23 -0.01 -0.01 -0.04 2.12 1.83 1pa9A1 VAL 202 HG13 -0.23 0.01 -0.19 -0.04 0.97 0.51 1pa9A1 VAL 202 HG23 -0.12 0.02 -0.13 -0.04 0.95 0.68 1pa9A1 THR 203 H -0.14 0.59 -0.30 -0.55 8.28 7.88 1pa9A1 THR 203 HA -0.11 -0.04 0.27 -0.75 4.39 3.76 1pa9A1 THR 203 HB -0.05 0.15 0.06 -0.04 4.32 4.43 1pa9A1 THR 203 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.05 1pa9A1 LYS 204 H -0.05 0.42 -0.33 -0.55 8.42 7.90 1pa9A1 LYS 204 HA -0.01 0.07 0.45 -0.75 4.32 4.08 1pa9A1 LYS 204 HB2 -0.03 0.09 0.16 -0.04 1.87 2.05 1pa9A1 LYS 204 HB3 -0.02 -0.01 -0.03 -0.04 1.79 1.70 1pa9A1 LYS 204 HG2 -0.03 0.12 0.04 -0.04 1.46 1.56 1pa9A1 LYS 204 HG3 -0.02 -0.04 -0.02 -0.04 1.46 1.33 1pa9A1 LYS 204 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.63 1pa9A1 LYS 204 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1pa9A1 LYS 204 HE2 -0.00 -0.06 -0.09 -0.04 2.99 2.80 1pa9A1 LYS 204 HE3 -0.00 -0.06 -0.12 -0.04 2.99 2.77 1pa9A1 ALA 205 H -0.04 0.48 -0.07 -0.55 8.40 8.22 1pa9A1 ALA 205 HA -0.02 0.03 0.42 -0.75 4.34 4.02 1pa9A1 ALA 205 HB3 -0.03 0.02 0.16 -0.04 1.41 1.51 1pa9A1 LEU 206 H -0.03 0.57 -0.24 -0.55 8.37 8.13 1pa9A1 LEU 206 HA 0.01 0.01 0.37 -0.75 4.35 3.99 1pa9A1 LEU 206 HB2 -0.01 -0.02 -0.00 -0.04 1.64 1.57 1pa9A1 LEU 206 HB3 0.02 0.11 0.08 -0.04 1.64 1.81 1pa9A1 LEU 206 HG 0.10 0.03 -0.27 -0.04 1.64 1.46 1pa9A1 LEU 206 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.87 1pa9A1 LEU 206 HD23 0.26 -0.02 -0.11 -0.04 0.89 0.98 1pa9A1 ALA 207 H 0.01 0.63 -0.10 -0.55 8.40 8.39 1pa9A1 ALA 207 HA 0.04 -0.02 0.33 -0.75 4.34 3.93 1pa9A1 ALA 207 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 1pa9A1 SER 208 H 0.01 0.53 -0.32 -0.55 8.46 8.13 1pa9A1 SER 208 HA 0.01 0.05 0.42 -0.75 4.49 4.21 1pa9A1 SER 208 HB2 -0.00 0.11 0.15 -0.04 3.95 4.17 1pa9A1 SER 208 HB3 0.00 -0.06 -0.01 -0.04 3.93 3.82 1pa9A1 LEU 209 H 0.01 0.53 -0.10 -0.55 8.37 8.25 1pa9A1 LEU 209 HA 0.01 0.00 0.40 -0.75 4.35 4.00 1pa9A1 LEU 209 HB2 0.00 0.03 0.09 -0.04 1.64 1.72 1pa9A1 LEU 209 HB3 0.01 0.08 0.14 -0.04 1.64 1.83 1pa9A1 LEU 209 HG 0.01 0.01 -0.27 -0.04 1.64 1.35 1pa9A1 LEU 209 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1pa9A1 LEU 209 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 1pa9A1 VAL 210 H 0.02 0.67 -0.13 -0.55 8.24 8.25 1pa9A1 VAL 210 HA 0.02 -0.00 0.36 -0.75 4.13 3.76 1pa9A1 VAL 210 HB 0.03 0.09 0.08 -0.04 2.12 2.28 1pa9A1 VAL 210 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.73 1pa9A1 VAL 210 HG23 0.03 0.00 -0.05 -0.04 0.95 0.89 1pa9A1 ASP 211 H 0.02 0.63 -0.15 -0.55 8.40 8.35 1pa9A1 ASP 211 HA 0.02 0.04 0.42 -0.75 4.63 4.35 1pa9A1 ASP 211 HB2 0.01 0.07 0.18 -0.04 2.71 2.94 1pa9A1 ASP 211 HB3 0.01 -0.05 0.01 -0.04 2.70 2.63 1pa9A1 GLN 212 H 0.01 0.68 -0.10 -0.55 8.47 8.52 1pa9A1 GLN 212 HA 0.01 0.00 0.45 -0.75 4.36 4.07 1pa9A1 GLN 212 HB2 0.01 0.13 0.18 -0.04 2.15 2.43 1pa9A1 GLN 212 HB3 0.01 -0.06 -0.02 -0.04 2.02 1.90 1pa9A1 GLN 212 HG2 0.01 -0.05 0.04 -0.04 2.40 2.35 1pa9A1 GLN 212 HG3 0.01 0.02 0.04 -0.04 2.39 2.42 1pa9A1 GLN 212 HE21 -0.00 -0.06 -0.05 -0.04 6.97 6.82 1pa9A1 GLN 212 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1pa9A1 THR 213 H 0.01 0.64 -0.14 -0.55 8.28 8.24 1pa9A1 THR 213 HA 0.01 -0.05 0.41 -0.75 4.39 4.01 1pa9A1 THR 213 HB 0.02 0.11 0.13 -0.04 4.32 4.53 1pa9A1 THR 213 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 1pa9A1 ALA 214 H 0.02 0.50 -0.19 -0.55 8.40 8.18 1pa9A1 ALA 214 HA 0.04 0.22 0.33 -0.75 4.34 4.18 1pa9A1 ALA 214 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1pa9A1 GLU 215 H 0.02 0.55 -0.11 -0.55 8.60 8.51 1pa9A1 GLU 215 HA 0.03 0.02 0.46 -0.75 4.29 4.04 1pa9A1 GLU 215 HB2 0.02 0.13 0.16 -0.04 2.09 2.35 1pa9A1 GLU 215 HB3 0.01 0.04 0.12 -0.04 1.99 2.12 1pa9A1 GLU 215 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1pa9A1 GLU 215 HG3 0.02 -0.04 -0.04 -0.04 2.34 2.23 1pa9A1 THR 216 H 0.01 0.57 -0.13 -0.55 8.28 8.18 1pa9A1 THR 216 HA 0.00 -0.02 0.46 -0.75 4.39 4.08 1pa9A1 THR 216 HB 0.00 0.17 0.17 -0.04 4.32 4.62 1pa9A1 THR 216 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 1pa9A1 LYS 217 H 0.02 0.46 -0.16 -0.55 8.42 8.18 1pa9A1 LYS 217 HA -0.06 -0.02 0.54 -0.75 4.32 4.02 1pa9A1 LYS 217 HB2 0.01 0.08 0.27 -0.04 1.87 2.19 1pa9A1 LYS 217 HB3 0.06 0.10 0.34 -0.04 1.79 2.25 1pa9A1 LYS 217 HG2 0.09 0.12 0.15 -0.04 1.46 1.78 1pa9A1 LYS 217 HG3 0.05 -0.04 -0.06 -0.04 1.46 1.37 1pa9A1 LYS 217 HD2 -0.16 -0.13 0.13 -0.04 1.69 1.49 1pa9A1 LYS 217 HD3 -0.04 -0.04 0.07 -0.04 1.68 1.63 1pa9A1 LYS 217 HE2 0.00 0.26 0.10 -0.04 2.99 3.32 1pa9A1 LYS 217 HE3 -0.55 -0.08 0.04 -0.04 2.99 2.36 1pa9A1 ARG 218 H 0.07 0.77 0.14 -0.55 8.46 8.88 1pa9A1 ARG 218 HA 0.22 0.05 0.45 -0.75 4.34 4.31 1pa9A1 ARG 218 HB2 0.05 0.03 0.20 -0.04 1.90 2.14 1pa9A1 ARG 218 HB3 0.07 -0.08 0.03 -0.04 1.80 1.78 1pa9A1 ARG 218 HG2 0.09 0.02 0.13 -0.04 1.67 1.88 1pa9A1 ARG 218 HG3 0.06 0.15 0.06 -0.04 1.67 1.90 1pa9A1 ARG 218 HD2 0.04 -0.10 0.02 -0.04 3.22 3.14 1pa9A1 ARG 218 HD3 0.04 -0.03 0.05 -0.04 3.22 3.24 1pa9A1 ASN 219 H 0.03 0.60 -0.28 -0.55 8.53 8.33 1pa9A1 ASN 219 HA 0.03 -0.04 0.41 -0.75 4.76 4.41 1pa9A1 ASN 219 HB2 0.01 0.05 0.14 -0.04 2.88 3.04 1pa9A1 ASN 219 HB3 0.00 0.18 0.16 -0.04 2.79 3.08 1pa9A1 ASN 219 HD21 0.00 -0.07 -0.06 -0.04 7.03 6.87 1pa9A1 ASN 219 HD22 -0.00 0.08 -0.08 -0.04 7.74 7.68 1pa9A1 MET 220 H -0.03 0.45 -0.21 -0.55 8.47 8.13 1pa9A1 MET 220 HA -0.04 -0.04 0.46 -0.75 4.52 4.14 1pa9A1 MET 220 HB2 -0.09 0.02 0.19 -0.04 2.15 2.22 1pa9A1 MET 220 HB3 -0.22 0.22 0.25 -0.04 2.03 2.23 1pa9A1 MET 220 HG2 -0.09 -0.07 0.03 -0.04 2.63 2.46 1pa9A1 MET 220 HG3 -0.14 -0.04 0.02 -0.04 2.56 2.35 1pa9A1 MET 220 HE3 -0.74 0.01 0.00 -0.04 2.10 1.33 1pa9A1 TYR 221 H -0.03 0.55 -0.03 -0.55 8.29 8.23 1pa9A1 TYR 221 HA 0.01 0.02 0.35 -0.75 4.56 4.18 1pa9A1 TYR 221 HB2 0.01 0.13 0.19 -0.04 3.06 3.35 1pa9A1 TYR 221 HB3 0.01 -0.05 -0.04 -0.04 2.98 2.86 1pa9A1 TYR 221 HD2 0.01 -0.02 -0.02 -0.04 7.15 7.08 1pa9A1 TYR 221 HE2 0.01 0.06 -0.03 -0.04 6.85 6.86 1pa9A1 GLU 222 H 0.12 0.70 -0.11 -0.55 8.60 8.76 1pa9A1 GLU 222 HA 0.06 -0.17 0.51 -0.75 4.29 3.94 1pa9A1 GLU 222 HB2 0.05 0.02 0.11 -0.04 2.09 2.23 1pa9A1 GLU 222 HB3 0.05 0.12 0.17 -0.04 1.99 2.28 1pa9A1 GLU 222 HG2 0.03 0.02 -0.20 -0.04 2.34 2.14 1pa9A1 GLU 222 HG3 0.03 -0.10 0.09 -0.04 2.34 2.32 1pa9A1 SER 223 H 0.03 0.63 -0.17 -0.55 8.46 8.41 1pa9A1 SER 223 HA 0.02 -0.03 0.46 -0.75 4.49 4.18 1pa9A1 SER 223 HB2 0.01 -0.12 0.14 -0.04 3.95 3.93 1pa9A1 SER 223 HB3 0.01 0.06 0.16 -0.04 3.93 4.12 1pa9A1 LYS 224 H 0.05 0.38 -0.56 -0.55 8.42 7.74 1pa9A1 LYS 224 HA 0.02 0.08 0.82 -0.75 4.32 4.49 1pa9A1 LYS 224 HB2 0.07 0.15 0.03 -0.04 1.87 2.09 1pa9A1 LYS 224 HB3 0.04 -0.07 0.13 -0.04 1.79 1.85 1pa9A1 LYS 224 HG2 0.01 -0.07 -0.03 -0.04 1.46 1.34 1pa9A1 LYS 224 HG3 0.01 0.11 -0.09 -0.04 1.46 1.44 1pa9A1 LYS 224 HD2 0.01 0.04 -0.05 -0.04 1.69 1.65 1pa9A1 LYS 224 HD3 0.02 -0.05 0.00 -0.04 1.68 1.62 1pa9A1 LYS 224 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 1pa9A1 LYS 224 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1pa9A1 GLY 225 H 0.04 0.33 -0.29 -0.55 8.43 7.96 1pa9A1 GLY 225 HA2 0.03 -0.04 0.37 -0.51 4.01 3.85 1pa9A1 GLY 225 HA3 0.03 0.07 0.68 -0.51 4.01 4.28 1pa9A1 SER 226 H 0.04 0.08 0.09 -0.55 8.46 8.13 1pa9A1 SER 226 HA 0.04 0.10 0.03 -0.75 4.49 3.91 1pa9A1 ASP 231 HA -0.03 -0.12 0.25 -0.75 4.63 3.98 1pa9A1 ASP 231 HB2 -0.03 0.03 0.10 -0.04 2.71 2.76 1pa9A1 ASP 231 HB3 -0.04 0.04 0.09 -0.04 2.70 2.75 1pa9A1 ASP 232 H -0.04 0.07 0.11 -0.55 8.40 7.99 1pa9A1 ASP 232 HA -0.03 0.16 0.41 -0.75 4.63 4.42 1pa9A1 ASP 232 HB2 -0.05 -0.07 0.15 -0.04 2.71 2.70 1pa9A1 ASP 232 HB3 -0.08 0.03 -0.06 -0.04 2.70 2.54 1pa9A1 SER 233 H -0.08 -0.01 -0.25 -0.55 8.46 7.57 1pa9A1 SER 233 HA -0.20 0.12 0.48 -0.75 4.49 4.14 1pa9A1 SER 233 HB2 -0.24 0.03 0.10 -0.04 3.95 3.79 1pa9A1 SER 233 HB3 -0.26 -0.06 0.04 -0.04 3.93 3.61 1pa9A1 LYS 234 H -0.02 0.43 -0.59 -0.55 8.42 7.68 1pa9A1 LYS 234 HA 0.03 0.15 1.02 -0.75 4.32 4.76 1pa9A1 LYS 234 HB2 -0.04 0.08 0.00 -0.04 1.87 1.87 1pa9A1 LYS 234 HB3 -0.06 0.04 0.05 -0.04 1.79 1.78 1pa9A1 LYS 234 HG2 0.00 0.10 -0.11 -0.04 1.46 1.40 1pa9A1 LYS 234 HG3 -0.01 -0.24 -0.36 -0.04 1.46 0.80 1pa9A1 LYS 234 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.58 1pa9A1 LYS 234 HD3 -0.05 0.12 0.02 -0.04 1.68 1.73 1pa9A1 LYS 234 HE2 -0.01 0.07 -0.02 -0.04 2.99 3.00 1pa9A1 LYS 234 HE3 -0.02 -0.12 -0.05 -0.04 2.99 2.76 1pa9A1 LEU 235 H -0.03 0.76 0.22 -0.55 8.37 8.77 1pa9A1 LEU 235 HA -0.01 0.16 0.27 -0.75 4.35 4.03 1pa9A1 LEU 235 HB2 -0.01 0.25 0.04 -0.04 1.64 1.88 1pa9A1 LEU 235 HB3 0.01 -0.12 0.23 -0.04 1.64 1.72 1pa9A1 LEU 235 HG -0.11 -0.03 -0.23 -0.04 1.64 1.22 1pa9A1 LEU 235 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1pa9A1 LEU 235 HD23 -0.18 0.04 0.06 -0.04 0.89 0.76 1pa9A1 ARG 236 H 0.03 0.05 -0.33 -0.55 8.46 7.66 1pa9A1 ARG 236 HA 0.03 0.23 0.65 -0.75 4.34 4.50 1pa9A1 ARG 236 HB2 0.07 -0.09 -0.14 -0.04 1.90 1.71 1pa9A1 ARG 236 HB3 0.06 -0.07 -0.22 -0.04 1.80 1.53 1pa9A1 ARG 236 HG2 0.05 0.06 -0.26 -0.04 1.67 1.48 1pa9A1 ARG 236 HG3 0.07 0.02 -0.49 -0.04 1.67 1.23 1pa9A1 ARG 236 HD2 0.32 -0.05 -0.17 -0.04 3.22 3.28 1pa9A1 ARG 236 HD3 0.15 0.01 -0.22 -0.04 3.22 3.12 1pa9A1 PRO 237 HA 0.02 0.10 0.58 -0.51 4.44 4.63 1pa9A1 PRO 237 HB2 0.02 -0.10 0.03 -0.04 2.28 2.20 1pa9A1 PRO 237 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 1pa9A1 PRO 237 HG2 0.02 -0.03 0.07 -0.04 2.03 2.05 1pa9A1 PRO 237 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1pa9A1 PRO 237 HD2 0.03 0.25 0.41 -0.04 3.68 4.33 1pa9A1 PRO 237 HD3 0.03 0.29 0.35 -0.04 3.65 4.28 1pa9A1 VAL 238 H -0.00 0.64 0.42 -0.55 8.24 8.75 1pa9A1 VAL 238 HA -0.01 0.26 1.04 -0.75 4.13 4.66 1pa9A1 VAL 238 HB -0.02 -0.08 0.19 -0.04 2.12 2.17 1pa9A1 VAL 238 HG13 -0.00 -0.03 -0.19 -0.04 0.97 0.70 1pa9A1 VAL 238 HG23 -0.04 0.05 -0.09 -0.04 0.95 0.82 1pa9A1 ILE 239 H 0.00 0.79 0.38 -0.55 8.25 8.88 1pa9A1 ILE 239 HA -0.07 0.27 1.25 -0.75 4.18 4.88 1pa9A1 ILE 239 HB 0.00 0.01 0.10 -0.04 1.89 1.96 1pa9A1 ILE 239 HG12 0.01 -0.07 -0.14 -0.04 1.49 1.25 1pa9A1 ILE 239 HG13 -0.01 0.05 -0.27 -0.04 1.21 0.93 1pa9A1 ILE 239 HG23 -0.03 -0.04 -0.12 -0.04 0.93 0.70 1pa9A1 ILE 239 HD13 0.01 -0.00 -0.34 -0.04 0.88 0.51 1pa9A1 HIS 240 H -0.23 0.71 0.39 -0.55 8.41 8.73 1pa9A1 HIS 240 HA -0.04 0.04 0.65 -0.75 4.63 4.53 1pa9A1 HIS 240 HB2 -0.03 0.11 -0.23 -0.04 3.26 3.07 1pa9A1 HIS 240 HB3 -0.03 0.02 -0.31 -0.04 3.20 2.84 1pa9A1 HIS 240 HD2 0.02 0.04 -0.21 -0.04 6.97 6.78 1pa9A1 HIS 240 HE1 -0.82 -0.03 -0.05 -0.04 7.75 6.81 1pa9A1 CYS 241 H 0.10 0.08 0.00 -0.55 8.50 8.14 1pa9A1 CYS 241 HA 0.05 0.09 0.77 -0.75 4.58 4.74 1pa9A1 CYS 241 HB2 -0.13 0.04 0.17 -0.04 2.97 3.01 1pa9A1 CYS 241 HB3 -0.22 0.14 -0.00 -0.04 2.97 2.85 1pa9A1 ARG 242 H -0.00 -0.12 0.23 -0.55 8.46 8.01 1pa9A1 ARG 242 HA 0.16 0.36 0.90 -0.75 4.34 5.01 1pa9A1 ARG 242 HB2 -0.02 -0.00 0.11 -0.04 1.90 1.94 1pa9A1 ARG 242 HB3 -0.04 -0.20 0.26 -0.04 1.80 1.79 1pa9A1 ARG 242 HG2 0.22 0.02 -0.06 -0.04 1.67 1.81 1pa9A1 ARG 242 HG3 0.02 0.16 0.05 -0.04 1.67 1.85 1pa9A1 ARG 242 HD2 -0.29 0.05 0.02 -0.04 3.22 2.97 1pa9A1 ARG 242 HD3 -0.19 -0.14 0.06 -0.04 3.22 2.91 1pa9A1 ALA 243 H -0.01 -0.12 0.26 -0.55 8.40 7.98 1pa9A1 ALA 243 HA 0.25 0.32 0.75 -0.75 4.34 4.90 1pa9A1 ALA 243 HB3 -0.17 0.00 0.08 -0.04 1.41 1.28 1pa9A1 GLY 244 H 0.01 -0.29 0.01 -0.55 8.43 7.62 1pa9A1 GLY 244 HA2 0.01 -0.18 0.30 -0.51 4.01 3.62 1pa9A1 GLY 244 HA3 0.02 0.50 0.26 -0.51 4.01 4.29 1pa9A1 VAL 245 H -0.05 -0.34 -0.04 -0.55 8.24 7.26 1pa9A1 VAL 245 HA -0.02 0.36 0.78 -0.75 4.13 4.50 1pa9A1 VAL 245 HB -0.03 0.09 -0.40 -0.04 2.12 1.74 1pa9A1 VAL 245 HG13 -0.01 0.09 -0.41 -0.04 0.97 0.60 1pa9A1 VAL 245 HG23 -0.08 -0.05 -0.20 -0.04 0.95 0.59 1pa9A1 GLY 246 H -0.09 -0.19 0.15 -0.55 8.43 7.76 1pa9A1 GLY 246 HA2 -0.04 0.07 0.88 -0.51 4.01 4.41 1pa9A1 GLY 246 HA3 -0.09 0.05 0.45 -0.51 4.01 3.91 1pa9A1 ARG 247 H -0.26 0.05 0.20 -0.55 8.46 7.90 1pa9A1 ARG 247 HA -0.33 0.18 0.48 -0.75 4.34 3.91 1pa9A1 ARG 247 HB2 -0.64 -0.16 0.14 -0.04 1.90 1.19 1pa9A1 ARG 247 HB3 -1.81 0.14 0.02 -0.04 1.80 0.12 1pa9A1 ARG 247 HG2 -1.67 0.15 0.06 -0.04 1.67 0.17 1pa9A1 ARG 247 HG3 -0.48 -0.19 0.15 -0.04 1.67 1.11 1pa9A1 ARG 247 HD2 -1.11 0.26 0.03 -0.04 3.22 2.36 1pa9A1 ARG 247 HD3 -0.69 0.22 -0.20 -0.04 3.22 2.51 1pa9A1 THR 248 H -0.18 -0.14 -0.23 -0.55 8.28 7.18 1pa9A1 THR 248 HA -0.08 0.16 0.22 -0.75 4.39 3.93 1pa9A1 THR 248 HB -0.04 -0.16 -0.34 -0.04 4.32 3.73 1pa9A1 THR 248 HG23 -0.00 0.09 -0.26 -0.04 1.22 1.00 1pa9A1 ALA 249 H -0.03 -0.03 -0.70 -0.55 8.40 7.09 1pa9A1 ALA 249 HA 0.02 0.15 0.27 -0.75 4.34 4.03 1pa9A1 ALA 249 HB3 0.01 0.05 -0.02 -0.04 1.41 1.42 1pa9A1 GLN 250 H 0.06 0.28 -0.27 -0.55 8.47 7.99 1pa9A1 GLN 250 HA 0.10 0.08 0.39 -0.75 4.36 4.18 1pa9A1 GLN 250 HB2 0.21 -0.05 0.12 -0.04 2.15 2.39 1pa9A1 GLN 250 HB3 0.41 0.09 0.14 -0.04 2.02 2.62 1pa9A1 GLN 250 HG2 0.20 0.02 -0.17 -0.04 2.40 2.40 1pa9A1 GLN 250 HG3 0.13 0.05 0.06 -0.04 2.39 2.59 1pa9A1 GLN 250 HE21 -0.11 0.10 0.01 -0.04 6.97 6.93 1pa9A1 GLN 250 HE22 -0.03 0.00 -0.09 -0.04 7.69 7.54 1pa9A1 LEU 251 H 0.15 0.41 -0.21 -0.55 8.37 8.17 1pa9A1 LEU 251 HA 0.15 0.04 0.39 -0.75 4.35 4.17 1pa9A1 LEU 251 HB2 0.25 -0.06 0.01 -0.04 1.64 1.80 1pa9A1 LEU 251 HB3 0.08 0.10 0.07 -0.04 1.64 1.86 1pa9A1 LEU 251 HG 0.06 0.06 -0.35 -0.04 1.64 1.37 1pa9A1 LEU 251 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.87 1pa9A1 LEU 251 HD23 0.08 -0.00 -0.13 -0.04 0.89 0.80 1pa9A1 ILE 252 H 0.05 0.56 -0.10 -0.55 8.25 8.21 1pa9A1 ILE 252 HA 0.04 0.06 0.30 -0.75 4.18 3.82 1pa9A1 ILE 252 HB 0.03 0.00 0.02 -0.04 1.89 1.90 1pa9A1 ILE 252 HG12 0.02 0.02 -0.08 -0.04 1.49 1.41 1pa9A1 ILE 252 HG13 0.02 0.10 -0.02 -0.04 1.21 1.28 1pa9A1 ILE 252 HG23 0.03 0.01 -0.23 -0.04 0.93 0.70 1pa9A1 ILE 252 HD13 0.02 0.00 -0.18 -0.04 0.88 0.68 1pa9A1 GLY 253 H 0.05 0.50 -0.36 -0.55 8.43 8.08 1pa9A1 GLY 253 HA2 0.03 0.04 0.35 -0.51 4.01 3.92 1pa9A1 GLY 253 HA3 0.04 0.04 0.23 -0.51 4.01 3.82 1pa9A1 ALA 254 H 0.06 0.40 -0.26 -0.55 8.40 8.05 1pa9A1 ALA 254 HA 0.03 0.03 0.41 -0.75 4.34 4.05 1pa9A1 ALA 254 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1pa9A1 MET 255 H 0.04 0.62 -0.11 -0.55 8.47 8.47 1pa9A1 MET 255 HA 0.02 0.01 0.38 -0.75 4.52 4.18 1pa9A1 MET 255 HB2 0.03 0.10 0.10 -0.04 2.15 2.33 1pa9A1 MET 255 HB3 0.03 0.01 -0.05 -0.04 2.03 1.98 1pa9A1 MET 255 HG2 0.03 0.02 0.01 -0.04 2.63 2.65 1pa9A1 MET 255 HG3 0.04 0.04 -0.01 -0.04 2.56 2.59 1pa9A1 MET 255 HE3 0.02 0.02 -0.11 -0.04 2.10 1.99 1pa9A1 CYS 256 H 0.03 0.50 -0.29 -0.55 8.50 8.19 1pa9A1 CYS 256 HA 0.02 -0.00 0.43 -0.75 4.58 4.27 1pa9A1 CYS 256 HB2 0.02 -0.02 0.09 -0.04 2.97 3.03 1pa9A1 CYS 256 HB3 0.03 0.13 0.17 -0.04 2.97 3.26 1pa9A1 MET 257 H 0.02 0.35 -0.31 -0.55 8.47 7.98 1pa9A1 MET 257 HA 0.02 0.10 0.46 -0.75 4.52 4.35 1pa9A1 MET 257 HB2 0.02 0.06 0.06 -0.04 2.15 2.25 1pa9A1 MET 257 HB3 0.01 -0.04 0.03 -0.04 2.03 1.99 1pa9A1 MET 257 HG2 0.02 0.01 -0.06 -0.04 2.63 2.57 1pa9A1 MET 257 HG3 0.02 0.20 0.03 -0.04 2.56 2.77 1pa9A1 MET 257 HE3 0.03 0.01 -0.07 -0.04 2.10 2.02 1pa9A1 ASN 258 H 0.02 0.34 -0.55 -0.55 8.53 7.80 1pa9A1 ASN 258 HA 0.01 0.10 0.65 -0.75 4.76 4.76 1pa9A1 ASN 258 HB2 0.01 0.13 0.08 -0.04 2.88 3.06 1pa9A1 ASN 258 HB3 0.01 -0.08 0.08 -0.04 2.79 2.76 1pa9A1 ASN 258 HD21 0.01 -0.07 -0.06 -0.04 7.03 6.86 1pa9A1 ASN 258 HD22 0.01 -0.03 -0.18 -0.04 7.74 7.49 1pa9A1 ASP 259 H 0.01 0.37 -0.44 -0.55 8.40 7.79 1pa9A1 ASP 259 HA 0.01 0.07 0.69 -0.75 4.63 4.65 1pa9A1 ASP 259 HB2 0.02 0.11 0.10 -0.04 2.71 2.89 1pa9A1 ASP 259 HB3 0.01 0.15 0.24 -0.04 2.70 3.06 1pa9A1 SER 260 H 0.01 0.22 0.12 -0.55 8.46 8.26 1pa9A1 SER 260 HA 0.01 0.13 0.31 -0.75 4.49 4.18 1pa9A1 SER 260 HB2 0.01 -0.00 0.08 -0.04 3.95 3.99 1pa9A1 SER 260 HB3 0.01 0.05 0.10 -0.04 3.93 4.04 1pa9A1 ARG 261 H 0.01 0.05 -0.42 -0.55 8.46 7.55 1pa9A1 ARG 261 HA 0.01 0.10 0.47 -0.75 4.34 4.16 1pa9A1 ARG 261 HB2 0.01 -0.00 -0.03 -0.04 1.90 1.84 1pa9A1 ARG 261 HB3 0.01 0.02 0.07 -0.04 1.80 1.86 1pa9A1 ARG 261 HG2 0.01 0.02 0.01 -0.04 1.67 1.66 1pa9A1 ARG 261 HG3 0.01 -0.07 -0.01 -0.04 1.67 1.56 1pa9A1 ARG 261 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 1pa9A1 ARG 261 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 1pa9A1 ASN 262 H 0.01 0.51 -0.38 -0.55 8.53 8.12 1pa9A1 ASN 262 HA 0.01 0.20 0.87 -0.75 4.76 5.08 1pa9A1 ASN 262 HB2 0.01 0.24 0.12 -0.04 2.88 3.22 1pa9A1 ASN 262 HB3 0.01 -0.10 0.16 -0.04 2.79 2.82 1pa9A1 ASN 262 HD21 0.02 -0.16 0.18 -0.04 7.03 7.03 1pa9A1 ASN 262 HD22 0.02 0.60 0.24 -0.04 7.74 8.55 1pa9A1 SER 263 H 0.01 0.22 -0.37 -0.55 8.46 7.77 1pa9A1 SER 263 HA 0.01 0.03 0.39 -0.75 4.49 4.17 1pa9A1 SER 263 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 1pa9A1 SER 263 HB3 0.01 0.09 0.11 -0.04 3.93 4.10 1pa9A1 GLN 264 H 0.02 0.15 0.17 -0.55 8.47 8.26 1pa9A1 GLN 264 HA 0.02 0.01 0.33 -0.75 4.36 3.96 1pa9A1 GLN 264 HB2 0.01 0.28 0.08 -0.04 2.15 2.48 1pa9A1 GLN 264 HB3 0.01 -0.09 0.13 -0.04 2.02 2.03 1pa9A1 GLN 264 HG2 0.01 -0.03 -0.31 -0.04 2.40 2.03 1pa9A1 GLN 264 HG3 0.01 -0.03 -0.05 -0.04 2.39 2.28 1pa9A1 GLN 264 HE21 0.02 0.08 0.04 -0.04 6.97 7.06 1pa9A1 GLN 264 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 1pa9A1 LEU 265 H 0.02 0.58 -0.43 -0.55 8.37 7.99 1pa9A1 LEU 265 HA 0.01 -0.06 0.47 -0.75 4.35 4.02 1pa9A1 LEU 265 HB2 0.01 0.02 0.05 -0.04 1.64 1.68 1pa9A1 LEU 265 HB3 0.02 0.10 0.10 -0.04 1.64 1.82 1pa9A1 LEU 265 HG 0.02 0.04 -0.22 -0.04 1.64 1.44 1pa9A1 LEU 265 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 1pa9A1 LEU 265 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.67 1pa9A1 SER 266 H 0.01 0.01 0.15 -0.55 8.46 8.09 1pa9A1 SER 266 HA 0.02 0.41 0.49 -0.75 4.49 4.66 1pa9A1 SER 266 HB2 0.01 -0.01 -0.44 -0.04 3.95 3.47 1pa9A1 SER 266 HB3 0.01 0.14 -0.15 -0.04 3.93 3.89 1pa9A1 VAL 267 H 0.03 0.50 0.28 -0.55 8.24 8.50 1pa9A1 VAL 267 HA 0.03 0.07 0.41 -0.75 4.13 3.89 1pa9A1 VAL 267 HB 0.04 0.04 0.22 -0.04 2.12 2.38 1pa9A1 VAL 267 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 1pa9A1 VAL 267 HG23 0.07 0.06 -0.01 -0.04 0.95 1.03 1pa9A1 GLU 268 H 0.02 0.40 -0.07 -0.55 8.60 8.40 1pa9A1 GLU 268 HA 0.01 0.06 0.39 -0.75 4.29 4.00 1pa9A1 GLU 268 HB2 0.01 0.15 0.25 -0.04 2.09 2.46 1pa9A1 GLU 268 HB3 0.01 -0.10 0.05 -0.04 1.99 1.90 1pa9A1 GLU 268 HG2 0.01 0.02 -0.13 -0.04 2.34 2.20 1pa9A1 GLU 268 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1pa9A1 ASP 269 H 0.01 0.05 -0.35 -0.55 8.40 7.56 1pa9A1 ASP 269 HA 0.01 0.05 0.35 -0.75 4.63 4.28 1pa9A1 ASP 269 HB2 0.01 0.13 0.10 -0.04 2.71 2.91 1pa9A1 ASP 269 HB3 0.01 0.04 -0.06 -0.04 2.70 2.65 1pa9A1 MET 270 H 0.02 0.58 -0.17 -0.55 8.47 8.36 1pa9A1 MET 270 HA 0.02 0.00 0.30 -0.75 4.52 4.09 1pa9A1 MET 270 HB2 0.03 0.06 0.13 -0.04 2.15 2.32 1pa9A1 MET 270 HB3 0.03 -0.04 -0.09 -0.04 2.03 1.88 1pa9A1 MET 270 HG2 0.02 -0.04 -0.08 -0.04 2.63 2.50 1pa9A1 MET 270 HG3 0.02 0.17 -0.13 -0.04 2.56 2.58 1pa9A1 MET 270 HE3 0.03 0.00 -0.25 -0.04 2.10 1.85 1pa9A1 VAL 271 H 0.02 0.54 -0.11 -0.55 8.24 8.14 1pa9A1 VAL 271 HA 0.02 0.01 0.41 -0.75 4.13 3.82 1pa9A1 VAL 271 HB 0.02 0.06 0.08 -0.04 2.12 2.24 1pa9A1 VAL 271 HG13 0.02 0.00 -0.08 -0.04 0.97 0.87 1pa9A1 VAL 271 HG23 0.03 0.00 0.01 -0.04 0.95 0.95 1pa9A1 SER 272 H 0.02 0.58 -0.14 -0.55 8.46 8.37 1pa9A1 SER 272 HA 0.02 0.02 0.40 -0.75 4.49 4.17 1pa9A1 SER 272 HB2 0.01 0.06 0.13 -0.04 3.95 4.11 1pa9A1 SER 272 HB3 0.01 -0.05 0.01 -0.04 3.93 3.86 1pa9A1 GLN 273 H 0.02 0.64 -0.20 -0.55 8.47 8.38 1pa9A1 GLN 273 HA 0.01 0.02 0.44 -0.75 4.36 4.08 1pa9A1 GLN 273 HB2 0.02 0.09 0.16 -0.04 2.15 2.37 1pa9A1 GLN 273 HB3 0.02 0.08 0.04 -0.04 2.02 2.12 1pa9A1 GLN 273 HG2 0.01 -0.02 0.04 -0.04 2.40 2.38 1pa9A1 GLN 273 HG3 0.01 0.04 0.08 -0.04 2.39 2.48 1pa9A1 GLN 273 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.87 1pa9A1 GLN 273 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1pa9A1 MET 274 H 0.02 0.48 -0.14 -0.55 8.47 8.28 1pa9A1 MET 274 HA 0.03 0.04 0.33 -0.75 4.52 4.16 1pa9A1 MET 274 HB2 0.02 0.12 0.08 -0.04 2.15 2.33 1pa9A1 MET 274 HB3 0.02 -0.11 -0.05 -0.04 2.03 1.85 1pa9A1 MET 274 HG2 0.03 -0.02 -0.10 -0.04 2.63 2.49 1pa9A1 MET 274 HG3 0.03 0.26 -0.02 -0.04 2.56 2.78 1pa9A1 MET 274 HE3 0.03 0.02 -0.19 -0.04 2.10 1.92 1pa9A1 ARG 275 H 0.02 0.50 -0.31 -0.55 8.46 8.12 1pa9A1 ARG 275 HA 0.04 0.15 0.49 -0.75 4.34 4.27 1pa9A1 ARG 275 HB2 0.03 0.08 0.11 -0.04 1.90 2.08 1pa9A1 ARG 275 HB3 0.04 -0.09 -0.14 -0.04 1.80 1.56 1pa9A1 ARG 275 HG2 0.03 -0.12 -0.00 -0.04 1.67 1.53 1pa9A1 ARG 275 HG3 0.02 0.14 0.04 -0.04 1.67 1.84 1pa9A1 ARG 275 HD2 0.02 -0.10 -0.09 -0.04 3.22 3.01 1pa9A1 ARG 275 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 1pa9A1 VAL 276 H 0.02 0.59 -0.06 -0.55 8.24 8.24 1pa9A1 VAL 276 HA 0.01 0.04 0.38 -0.75 4.13 3.81 1pa9A1 VAL 276 HB 0.01 0.07 0.08 -0.04 2.12 2.23 1pa9A1 VAL 276 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.87 1pa9A1 VAL 276 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 1pa9A1 GLN 277 H 0.03 0.28 -0.56 -0.55 8.47 7.67 1pa9A1 GLN 277 HA 0.02 0.11 0.78 -0.75 4.36 4.51 1pa9A1 GLN 277 HB2 0.03 0.06 0.09 -0.04 2.15 2.29 1pa9A1 GLN 277 HB3 0.04 0.09 0.18 -0.04 2.02 2.29 1pa9A1 GLN 277 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.34 1pa9A1 GLN 277 HG3 0.02 -0.03 -0.06 -0.04 2.39 2.28 1pa9A1 GLN 277 HE21 0.02 0.42 0.10 -0.04 6.97 7.47 1pa9A1 GLN 277 HE22 0.02 -0.06 0.05 -0.04 7.69 7.65 1pa9A1 ARG 278 H 0.05 0.25 -0.32 -0.55 8.46 7.88 1pa9A1 ARG 278 HA 0.07 0.03 0.75 -0.75 4.34 4.44 1pa9A1 ARG 278 HB2 0.04 0.04 -0.09 -0.04 1.90 1.85 1pa9A1 ARG 278 HB3 0.04 -0.00 0.18 -0.04 1.80 1.98 1pa9A1 ARG 278 HG2 0.04 -0.07 -0.13 -0.04 1.67 1.47 1pa9A1 ARG 278 HG3 0.05 -0.04 -0.01 -0.04 1.67 1.63 1pa9A1 ARG 278 HD2 0.02 0.08 -0.04 -0.04 3.22 3.23 1pa9A1 ARG 278 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.10 1pa9A1 ASN 279 H 0.07 0.29 0.31 -0.55 8.53 8.65 1pa9A1 ASN 279 HA 0.25 0.19 0.41 -0.75 4.76 4.86 1pa9A1 ASN 279 HB2 -0.01 -0.07 0.18 -0.04 2.88 2.94 1pa9A1 ASN 279 HB3 0.09 0.39 0.10 -0.04 2.79 3.33 1pa9A1 ASN 279 HD21 0.00 -0.11 -0.19 -0.04 7.03 6.69 1pa9A1 ASN 279 HD22 0.01 0.71 -0.11 -0.04 7.74 8.31 1pa9A1 GLY 280 H 0.09 0.28 0.09 -0.55 8.43 8.35 1pa9A1 GLY 280 HA2 0.04 0.09 0.35 -0.51 4.01 3.98 1pa9A1 GLY 280 HA3 0.04 0.12 0.35 -0.51 4.01 4.01 1pa9A1 ILE 281 H 0.01 0.03 -0.60 -0.55 8.25 7.14 1pa9A1 ILE 281 HA -0.01 0.23 0.58 -0.75 4.18 4.23 1pa9A1 ILE 281 HB -0.03 -0.02 -0.10 -0.04 1.89 1.70 1pa9A1 ILE 281 HG12 -0.05 -0.05 -0.07 -0.04 1.49 1.28 1pa9A1 ILE 281 HG13 -0.03 0.07 -0.14 -0.04 1.21 1.07 1pa9A1 ILE 281 HG23 -0.05 -0.05 -0.06 -0.04 0.93 0.74 1pa9A1 ILE 281 HD13 -0.04 -0.02 -0.04 -0.04 0.88 0.74 1pa9A1 MET 282 H 0.01 0.40 -0.18 -0.55 8.47 8.15 1pa9A1 MET 282 HA -0.00 -0.09 0.40 -0.75 4.52 4.08 1pa9A1 MET 282 HB2 0.02 0.09 -0.05 -0.04 2.15 2.17 1pa9A1 MET 282 HB3 0.02 -0.07 -0.09 -0.04 2.03 1.85 1pa9A1 MET 282 HG2 0.02 0.05 0.10 -0.04 2.63 2.77 1pa9A1 MET 282 HG3 0.03 0.24 -0.16 -0.04 2.56 2.62 1pa9A1 MET 282 HE3 0.02 0.00 -0.08 -0.04 2.10 1.99 1pa9A1 VAL 283 H 0.00 0.51 0.38 -0.55 8.24 8.58 1pa9A1 VAL 283 HA 0.02 -0.15 0.34 -0.75 4.13 3.59 1pa9A1 VAL 283 HB 0.02 0.33 0.46 -0.04 2.12 2.89 1pa9A1 VAL 283 HG13 0.03 -0.04 -0.13 -0.04 0.97 0.79 1pa9A1 VAL 283 HG23 0.03 -0.03 -0.31 -0.04 0.95 0.60 1pa9A1 GLN 284 H -0.01 -0.09 0.19 -0.55 8.47 8.01 1pa9A1 GLN 284 HA -0.02 0.32 0.42 -0.75 4.36 4.33 1pa9A1 GLN 284 HB2 -0.05 0.07 -0.02 -0.04 2.15 2.11 1pa9A1 GLN 284 HB3 -0.04 -0.27 0.11 -0.04 2.02 1.79 1pa9A1 GLN 284 HG2 -0.03 0.01 -0.46 -0.04 2.40 1.88 1pa9A1 GLN 284 HG3 -0.05 0.10 -0.03 -0.04 2.39 2.37 1pa9A1 GLN 284 HE21 -0.10 -0.06 0.04 -0.04 6.97 6.81 1pa9A1 GLN 284 HE22 -0.06 -0.10 0.03 -0.04 7.69 7.52 1pa9A1 LYS 285 H 0.01 -0.04 -0.02 -0.55 8.42 7.82 1pa9A1 LYS 285 HA 0.01 0.30 0.80 -0.75 4.32 4.67 1pa9A1 LYS 285 HB2 0.04 -0.16 -0.05 -0.04 1.87 1.67 1pa9A1 LYS 285 HB3 0.02 -0.00 0.06 -0.04 1.79 1.83 1pa9A1 LYS 285 HG2 0.00 -0.14 -0.06 -0.04 1.46 1.21 1pa9A1 LYS 285 HG3 0.03 0.13 -0.20 -0.04 1.46 1.37 1pa9A1 LYS 285 HD2 -0.01 0.11 -0.15 -0.04 1.69 1.60 1pa9A1 LYS 285 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1pa9A1 LYS 285 HE2 0.01 0.23 0.08 -0.04 2.99 3.27 1pa9A1 LYS 285 HE3 0.01 -0.12 0.05 -0.04 2.99 2.90 1pa9A1 ASP 286 H 0.01 0.24 0.16 -0.55 8.40 8.27 1pa9A1 ASP 286 HA 0.02 0.18 0.41 -0.75 4.63 4.48 1pa9A1 ASP 286 HB2 0.01 -0.02 0.10 -0.04 2.71 2.76 1pa9A1 ASP 286 HB3 0.02 0.04 0.04 -0.04 2.70 2.75 1pa9A1 GLU 287 H 0.03 0.10 -0.20 -0.55 8.60 7.98 1pa9A1 GLU 287 HA 0.02 0.13 0.38 -0.75 4.29 4.07 1pa9A1 GLU 287 HB2 0.05 -0.04 -0.02 -0.04 2.09 2.04 1pa9A1 GLU 287 HB3 0.03 0.06 0.00 -0.04 1.99 2.04 1pa9A1 GLU 287 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 1pa9A1 GLU 287 HG3 0.02 0.02 -0.00 -0.04 2.34 2.34 1pa9A1 GLN 288 H 0.05 0.16 -0.50 -0.55 8.47 7.64 1pa9A1 GLN 288 HA 0.09 0.09 0.46 -0.75 4.36 4.25 1pa9A1 GLN 288 HB2 0.06 0.16 0.01 -0.04 2.15 2.33 1pa9A1 GLN 288 HB3 0.10 0.04 -0.00 -0.04 2.02 2.11 1pa9A1 GLN 288 HG2 0.20 0.08 -0.15 -0.04 2.40 2.49 1pa9A1 GLN 288 HG3 0.10 -0.11 -0.21 -0.04 2.39 2.13 1pa9A1 GLN 288 HE21 -0.02 -0.30 -0.09 -0.04 6.97 6.52 1pa9A1 GLN 288 HE22 0.15 0.48 -0.12 -0.04 7.69 8.16 1pa9A1 LEU 289 H 0.04 0.39 -0.18 -0.55 8.37 8.07 1pa9A1 LEU 289 HA 0.04 0.08 0.42 -0.75 4.35 4.13 1pa9A1 LEU 289 HB2 0.03 0.11 0.04 -0.04 1.64 1.78 1pa9A1 LEU 289 HB3 0.03 0.08 0.13 -0.04 1.64 1.84 1pa9A1 LEU 289 HG 0.03 -0.06 -0.19 -0.04 1.64 1.38 1pa9A1 LEU 289 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 1pa9A1 LEU 289 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1pa9A1 ASP 290 H 0.03 0.49 -0.24 -0.55 8.40 8.13 1pa9A1 ASP 290 HA 0.03 0.03 0.35 -0.75 4.63 4.28 1pa9A1 ASP 290 HB2 0.02 0.09 0.12 -0.04 2.71 2.89 1pa9A1 ASP 290 HB3 0.01 -0.04 0.01 -0.04 2.70 2.63 1pa9A1 VAL 291 H 0.03 0.30 -0.49 -0.55 8.24 7.54 1pa9A1 VAL 291 HA -0.00 -0.01 0.50 -0.75 4.13 3.86 1pa9A1 VAL 291 HB 0.04 0.16 0.13 -0.04 2.12 2.41 1pa9A1 VAL 291 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.72 1pa9A1 VAL 291 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.93 1pa9A1 LEU 292 H 0.03 0.38 -0.12 -0.55 8.37 8.11 1pa9A1 LEU 292 HA 0.03 0.05 0.38 -0.75 4.35 4.05 1pa9A1 LEU 292 HB2 0.04 0.12 0.16 -0.04 1.64 1.92 1pa9A1 LEU 292 HB3 0.04 0.00 0.01 -0.04 1.64 1.65 1pa9A1 LEU 292 HG 0.05 0.09 0.09 -0.04 1.64 1.83 1pa9A1 LEU 292 HD13 0.04 0.00 -0.05 -0.04 0.93 0.89 1pa9A1 LEU 292 HD23 0.05 0.03 -0.07 -0.04 0.89 0.86 1pa9A1 ILE 293 H 0.03 0.52 -0.20 -0.55 8.25 8.06 1pa9A1 ILE 293 HA 0.07 0.05 0.40 -0.75 4.18 3.95 1pa9A1 ILE 293 HB 0.03 0.05 0.14 -0.04 1.89 2.07 1pa9A1 ILE 293 HG12 0.07 -0.03 0.00 -0.04 1.49 1.49 1pa9A1 ILE 293 HG13 0.05 0.15 -0.00 -0.04 1.21 1.36 1pa9A1 ILE 293 HG23 0.10 -0.01 -0.13 -0.04 0.93 0.85 1pa9A1 ILE 293 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 1pa9A1 LYS 294 H -0.00 0.56 -0.11 -0.55 8.42 8.32 1pa9A1 LYS 294 HA -0.08 0.01 0.42 -0.75 4.32 3.92 1pa9A1 LYS 294 HB2 -0.03 0.05 0.17 -0.04 1.87 2.03 1pa9A1 LYS 294 HB3 -0.03 0.06 0.19 -0.04 1.79 1.98 1pa9A1 LYS 294 HG2 -0.05 0.01 -0.15 -0.04 1.46 1.23 1pa9A1 LYS 294 HG3 -0.06 -0.00 0.06 -0.04 1.46 1.42 1pa9A1 LYS 294 HD2 -0.03 0.02 0.03 -0.04 1.69 1.66 1pa9A1 LYS 294 HD3 -0.03 -0.10 0.05 -0.04 1.68 1.55 1pa9A1 LYS 294 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 1pa9A1 LYS 294 HE3 -0.04 0.05 0.00 -0.04 2.99 2.96 1pa9A1 LEU 295 H -0.01 0.58 -0.20 -0.55 8.37 8.19 1pa9A1 LEU 295 HA -0.03 -0.02 0.39 -0.75 4.35 3.93 1pa9A1 LEU 295 HB2 0.00 0.12 0.12 -0.04 1.64 1.84 1pa9A1 LEU 295 HB3 -0.00 0.02 -0.03 -0.04 1.64 1.59 1pa9A1 LEU 295 HG -0.01 0.13 0.05 -0.04 1.64 1.77 1pa9A1 LEU 295 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1pa9A1 LEU 295 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1pa9A1 ALA 296 H 0.00 0.56 -0.18 -0.55 8.40 8.24 1pa9A1 ALA 296 HA 0.03 0.03 0.40 -0.75 4.34 4.05 1pa9A1 ALA 296 HB3 0.10 0.06 0.08 -0.04 1.41 1.60 1pa9A1 GLU 297 H -0.15 0.66 -0.07 -0.55 8.60 8.49 1pa9A1 GLU 297 HA -0.87 0.01 0.37 -0.75 4.29 3.04 1pa9A1 GLU 297 HB2 -0.83 -0.01 0.10 -0.04 2.09 1.31 1pa9A1 GLU 297 HB3 -0.33 0.11 0.15 -0.04 1.99 1.87 1pa9A1 GLU 297 HG2 -0.36 0.02 -0.17 -0.04 2.34 1.79 1pa9A1 GLU 297 HG3 -1.10 -0.04 0.04 -0.04 2.34 1.20 1pa9A1 GLY 298 H -0.12 0.47 -0.30 -0.55 8.43 7.94 1pa9A1 GLY 298 HA2 -0.09 -0.04 0.38 -0.51 4.01 3.76 1pa9A1 GLY 298 HA3 -0.06 -0.00 0.31 -0.51 4.01 3.75 1pa9A1 GLN 299 H -0.04 0.40 -0.37 -0.55 8.47 7.92 1pa9A1 GLN 299 HA -0.01 0.13 0.81 -0.75 4.36 4.54 1pa9A1 GLN 299 HB2 0.02 0.02 0.10 -0.04 2.15 2.24 1pa9A1 GLN 299 HB3 0.01 -0.04 0.10 -0.04 2.02 2.05 1pa9A1 GLN 299 HG2 -0.00 -0.04 -0.04 -0.04 2.40 2.27 1pa9A1 GLN 299 HG3 -0.01 0.11 -0.03 -0.04 2.39 2.43 1pa9A1 GLN 299 HE21 0.01 0.70 0.09 -0.04 6.97 7.73 1pa9A1 GLN 299 HE22 0.00 -0.12 -0.03 -0.04 7.69 7.50 1pa9A1 GLY 300 H -0.01 0.35 -0.14 -0.55 8.43 8.08 1pa9A1 GLY 300 HA2 0.14 -0.03 0.29 -0.51 4.01 3.90 1pa9A1 GLY 300 HA3 0.06 0.03 0.50 -0.51 4.01 4.10 1pa9A1 ARG 301 H 0.09 0.46 -0.07 -0.55 8.46 8.39 1pa9A1 ARG 301 HA 0.06 0.10 0.54 -0.75 4.34 4.30 1pa9A1 ARG 301 HB2 0.05 0.02 0.01 -0.04 1.90 1.93 1pa9A1 ARG 301 HB3 0.08 -0.12 0.12 -0.04 1.80 1.84 1pa9A1 ARG 301 HG2 0.06 0.05 -0.19 -0.04 1.67 1.54 1pa9A1 ARG 301 HG3 0.04 0.01 -0.02 -0.04 1.67 1.65 1pa9A1 ARG 301 HD2 0.05 -0.15 -0.05 -0.04 3.22 3.02 1pa9A1 ARG 301 HD3 0.03 0.12 -0.07 -0.04 3.22 3.27 1pa9A1 PRO 302 HA -0.06 0.02 0.42 -0.51 4.44 4.31 1pa9A1 PRO 302 HB2 -0.02 0.07 -0.01 -0.04 2.28 2.27 1pa9A1 PRO 302 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1pa9A1 PRO 302 HG2 0.01 -0.07 -0.14 -0.04 2.03 1.79 1pa9A1 PRO 302 HG3 0.01 0.10 0.02 -0.04 2.03 2.11 1pa9A1 PRO 302 HD2 0.04 0.10 0.09 -0.04 3.68 3.86 1pa9A1 PRO 302 HD3 0.03 0.21 0.20 -0.04 3.65 4.05 1pa9A1 LEU 303 H -0.11 0.15 0.21 -0.55 8.37 8.07 1pa9A1 LEU 303 HA 0.04 0.05 0.79 -0.75 4.35 4.47 1pa9A1 LEU 303 HB2 -0.07 0.04 0.17 -0.04 1.64 1.74 1pa9A1 LEU 303 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 1pa9A1 LEU 303 HG -0.10 0.09 0.04 -0.04 1.64 1.62 1pa9A1 LEU 303 HD13 0.09 0.00 0.02 -0.04 0.93 1.00 1pa9A1 LEU 303 HD23 0.21 0.01 -0.02 -0.04 0.89 1.05 1pa9A1 LEU 304 H -0.05 0.12 0.14 -0.55 8.37 8.03 1pa9A1 LEU 304 HA -0.01 0.13 0.97 -0.75 4.35 4.69 1pa9A1 LEU 304 HB2 -0.04 0.01 0.03 -0.04 1.64 1.60 1pa9A1 LEU 304 HB3 -0.02 0.12 0.06 -0.04 1.64 1.75 1pa9A1 LEU 304 HG -0.03 -0.08 -0.11 -0.04 1.64 1.38 1pa9A1 LEU 304 HD13 -0.03 0.02 0.01 -0.04 0.93 0.90 1pa9A1 LEU 304 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 1pa9A1 ASN 305 H -0.01 0.12 0.14 -0.55 8.53 8.24 1pa9A1 ASN 305 HA -0.01 0.14 0.59 -0.75 4.76 4.73 1pa9A1 ASN 305 HB2 -0.00 0.01 0.08 -0.04 2.88 2.92 1pa9A1 ASN 305 HB3 -0.00 0.05 0.00 -0.04 2.79 2.81 1pa9A1 ASN 305 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.95 1pa9A1 ASN 305 HD22 0.00 0.05 -0.03 -0.04 7.74 7.72 1pa9A1 SER 306 H -0.01 0.18 0.07 -0.55 8.46 8.16 1pa9A1 SER 306 HA -0.01 0.06 0.18 -0.75 4.49 3.97 1pa9A1 SER 306 HB2 -0.01 0.38 0.44 -0.04 3.95 4.73 1pa9A1 SER 306 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.97