============================================================================= 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 -10.051 -1.374 18.500 -99.200 -91.000 TYR 14 0.840 1.190 -1.489 26.064 -99.200 -91.000 TYR 22 0.840 -5.043 19.080 34.177 -99.200 -91.000 HIS 23 0.900 -5.026 11.555 29.925 -99.200 -91.000 PHE 24 1.000 0.273 15.899 32.145 -99.200 -91.000 TRP 34 1.040 13.407 3.920 35.570 -99.200 -91.000 TRP6 34 1.020 14.185 6.108 35.304 -99.200 -91.000 HIS 40 0.900 3.943 16.842 22.943 -99.200 -91.000 TYR 42 0.840 9.335 19.405 32.761 -99.200 -91.000 PHE 64 1.000 -5.223 6.526 41.111 -99.200 -91.000 HIS 73 0.900 17.390 12.908 23.542 -99.200 -91.000 TYR 76 0.840 11.121 18.752 23.528 -99.200 -91.000 TRP 121 1.040 -8.128 6.993 28.991 -99.200 -91.000 TRP6 121 1.020 -6.098 6.114 29.753 -99.200 -91.000 TYR 131 0.840 -10.301 15.961 25.070 -99.200 -91.000 TYR 152 0.840 2.764 15.997 8.577 -99.200 -91.000 PHE 161 1.000 6.805 5.433 13.934 -99.200 -91.000 TYR 165 0.840 -5.558 3.709 8.471 -99.200 -91.000 TRP 193 1.040 5.370 16.245 14.991 -99.200 -91.000 TRP6 193 1.020 4.997 17.127 12.883 -99.200 -91.000 TYR 206 0.840 2.102 8.105 15.708 -99.200 -91.000 TYR 212 0.840 15.144 9.129 20.533 -99.200 -91.000 TRP 215 1.040 18.831 9.500 26.818 -99.200 -91.000 TRP6 215 1.020 16.512 9.753 27.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ptbA1 ILE 16 HA 0.00 -0.08 0.11 -0.75 4.18 3.46 3ptbA1 ILE 16 HB -0.07 -0.02 -0.12 -0.04 1.89 1.63 3ptbA1 ILE 16 HG12 -0.07 -0.06 -0.18 -0.04 1.49 1.14 3ptbA1 ILE 16 HG13 -0.13 0.05 -0.30 -0.04 1.21 0.79 3ptbA1 ILE 16 HG23 -0.04 -0.03 -0.50 -0.04 0.93 0.32 3ptbA1 ILE 16 HD13 -0.01 -0.03 -0.35 -0.04 0.88 0.44 3ptbA1 VAL 17 H 0.01 0.61 0.10 -0.55 8.24 8.42 3ptbA1 VAL 17 HA -0.01 0.22 0.81 -0.75 4.13 4.40 3ptbA1 VAL 17 HB 0.02 -0.18 -0.16 -0.04 2.12 1.76 3ptbA1 VAL 17 HG13 0.00 0.07 -0.21 -0.04 0.97 0.80 3ptbA1 VAL 17 HG23 -0.00 -0.00 -0.59 -0.04 0.95 0.32 3ptbA1 GLY 18 H -0.00 0.19 0.18 -0.55 8.43 8.25 3ptbA1 GLY 18 HA2 0.00 -0.01 0.41 -0.51 4.01 3.91 3ptbA1 GLY 18 HA3 0.00 0.24 0.51 -0.51 4.01 4.25 3ptbA1 GLY 19 H 0.00 0.06 -0.30 -0.55 8.43 7.65 3ptbA1 GLY 19 HA2 0.11 0.10 0.84 -0.51 4.01 4.55 3ptbA1 GLY 19 HA3 -0.02 0.12 0.24 -0.51 4.01 3.84 3ptbA1 TYR 20 H -0.30 0.66 0.37 -0.55 8.29 8.48 3ptbA1 TYR 20 HA -0.02 0.13 0.78 -0.75 4.56 4.70 3ptbA1 TYR 20 HB2 -0.02 -0.01 0.07 -0.04 3.06 3.06 3ptbA1 TYR 20 HB3 -0.02 0.05 -0.18 -0.04 2.98 2.80 3ptbA1 TYR 20 HD2 -0.02 0.11 -0.15 -0.04 7.15 7.05 3ptbA1 TYR 20 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.65 3ptbA1 THR 21 H 0.09 0.13 0.12 -0.55 8.28 8.07 3ptbA1 THR 21 HA -0.10 0.22 0.74 -0.75 4.39 4.50 3ptbA1 THR 21 HB 0.05 -0.00 0.18 -0.04 4.32 4.50 3ptbA1 THR 21 HG23 0.00 -0.03 -0.06 -0.04 1.22 1.09 3ptbA1 CYS 22 H -0.19 0.54 0.19 -0.55 8.50 8.50 3ptbA1 CYS 22 HA -0.12 0.04 0.29 -0.75 4.58 4.03 3ptbA1 CYS 22 HB2 -0.15 -0.04 -0.09 -0.04 2.97 2.65 3ptbA1 CYS 22 HB3 -0.13 -0.00 -0.18 -0.04 2.97 2.62 3ptbA1 GLY 23 H -0.03 -0.02 -0.33 -0.55 8.43 7.51 3ptbA1 GLY 23 HA2 0.01 -0.06 0.25 -0.51 4.01 3.71 3ptbA1 GLY 23 HA3 0.01 0.25 0.66 -0.51 4.01 4.43 3ptbA1 ALA 24 H 0.01 0.12 0.09 -0.55 8.40 8.07 3ptbA1 ALA 24 HA 0.02 -0.03 0.44 -0.75 4.34 4.02 3ptbA1 ALA 24 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 3ptbA1 ASN 25 H 0.01 0.16 0.12 -0.55 8.53 8.27 3ptbA1 ASN 25 HA -0.02 0.08 0.16 -0.75 4.76 4.22 3ptbA1 ASN 25 HB2 0.00 0.11 -0.12 -0.04 2.88 2.84 3ptbA1 ASN 25 HB3 0.00 0.07 0.19 -0.04 2.79 3.00 3ptbA1 ASN 25 HD21 0.02 -0.03 -0.14 -0.04 7.03 6.84 3ptbA1 ASN 25 HD22 0.01 0.07 -0.28 -0.04 7.74 7.50 3ptbA1 THR 26 H -0.04 0.37 -0.64 -0.55 8.28 7.42 3ptbA1 THR 26 HA -0.02 0.16 0.50 -0.75 4.39 4.27 3ptbA1 THR 26 HB -0.00 -0.06 0.06 -0.04 4.32 4.28 3ptbA1 THR 26 HG23 0.00 0.01 -0.21 -0.04 1.22 0.98 3ptbA1 VAL 27 H -0.14 0.04 -0.54 -0.55 8.24 7.06 3ptbA1 VAL 27 HA -0.28 0.25 0.89 -0.75 4.13 4.23 3ptbA1 VAL 27 HB -0.33 -0.02 0.15 -0.04 2.12 1.87 3ptbA1 VAL 27 HG13 -0.68 -0.03 0.02 -0.04 0.97 0.24 3ptbA1 VAL 27 HG23 -0.18 0.02 -0.21 -0.04 0.95 0.54 3ptbA1 PRO 28 HA -0.07 0.17 0.33 -0.51 4.44 4.36 3ptbA1 PRO 28 HB2 0.04 -0.18 -0.34 -0.04 2.28 1.76 3ptbA1 PRO 28 HB3 -0.00 0.12 -0.35 -0.04 2.02 1.74 3ptbA1 PRO 28 HG2 0.09 -0.01 -0.12 -0.04 2.03 1.95 3ptbA1 PRO 28 HG3 0.02 0.20 -0.04 -0.04 2.03 2.17 3ptbA1 PRO 28 HD2 -0.06 0.02 0.05 -0.04 3.68 3.65 3ptbA1 PRO 28 HD3 -0.07 0.32 -0.32 -0.04 3.65 3.54 3ptbA1 TYR 29 H -0.74 0.02 -0.46 -0.55 8.29 6.56 3ptbA1 TYR 29 HA 0.04 0.29 0.84 -0.75 4.56 4.98 3ptbA1 TYR 29 HB2 0.04 -0.14 0.19 -0.04 3.06 3.11 3ptbA1 TYR 29 HB3 0.03 0.13 -0.03 -0.04 2.98 3.08 3ptbA1 TYR 29 HD2 0.02 0.03 -0.21 -0.04 7.15 6.95 3ptbA1 TYR 29 HE2 -0.00 0.03 -0.06 -0.04 6.85 6.77 3ptbA1 GLN 30 H -0.36 0.40 -0.21 -0.55 8.47 7.76 3ptbA1 GLN 30 HA 0.06 0.11 0.65 -0.75 4.36 4.43 3ptbA1 GLN 30 HB2 -0.27 -0.08 0.12 -0.04 2.15 1.89 3ptbA1 GLN 30 HB3 -0.17 0.09 0.16 -0.04 2.02 2.06 3ptbA1 GLN 30 HG2 -0.60 -0.08 -0.08 -0.04 2.40 1.60 3ptbA1 GLN 30 HG3 0.18 0.05 -0.39 -0.04 2.39 2.19 3ptbA1 GLN 30 HE21 0.08 -0.03 0.19 -0.04 6.97 7.17 3ptbA1 GLN 30 HE22 0.30 0.33 0.19 -0.04 7.69 8.47 3ptbA1 VAL 31 H 0.16 0.60 0.39 -0.55 8.24 8.83 3ptbA1 VAL 31 HA 0.17 0.24 0.88 -0.75 4.13 4.66 3ptbA1 VAL 31 HB 0.11 -0.03 -0.20 -0.04 2.12 1.96 3ptbA1 VAL 31 HG13 0.04 -0.02 -0.40 -0.04 0.97 0.55 3ptbA1 VAL 31 HG23 0.10 0.03 -0.31 -0.04 0.95 0.73 3ptbA1 SER 32 H 0.07 0.62 0.35 -0.55 8.46 8.96 3ptbA1 SER 32 HA 0.21 0.22 1.02 -0.75 4.49 5.18 3ptbA1 SER 32 HB2 -0.70 0.01 0.02 -0.04 3.95 3.23 3ptbA1 SER 32 HB3 -0.27 -0.02 0.15 -0.04 3.93 3.75 3ptbA1 LEU 33 H -0.25 0.79 0.34 -0.55 8.37 8.71 3ptbA1 LEU 33 HA -0.22 0.13 0.82 -0.75 4.35 4.34 3ptbA1 LEU 33 HB2 -1.16 -0.02 0.15 -0.04 1.64 0.57 3ptbA1 LEU 33 HB3 -0.61 0.00 -0.05 -0.04 1.64 0.94 3ptbA1 LEU 33 HG -0.21 0.08 -0.34 -0.04 1.64 1.13 3ptbA1 LEU 33 HD13 -0.15 -0.01 -0.14 -0.04 0.93 0.59 3ptbA1 LEU 33 HD23 -0.08 -0.02 -0.29 -0.04 0.89 0.46 3ptbA1 ASN 34 H -0.15 0.69 0.31 -0.55 8.53 8.83 3ptbA1 ASN 34 HA -0.17 0.31 0.84 -0.75 4.76 4.98 3ptbA1 ASN 34 HB2 -0.23 0.01 -0.19 -0.04 2.88 2.43 3ptbA1 ASN 34 HB3 -0.21 0.04 0.05 -0.04 2.79 2.63 3ptbA1 ASN 34 HD21 -0.16 0.05 -0.26 -0.04 7.03 6.62 3ptbA1 ASN 34 HD22 -0.20 0.04 -0.23 -0.04 7.74 7.31 3ptbA1 SER 37 H -0.33 0.58 0.11 -0.55 8.46 8.27 3ptbA1 SER 37 HA -0.16 0.30 0.94 -0.75 4.49 4.82 3ptbA1 SER 37 HB2 -0.27 0.06 0.21 -0.04 3.95 3.91 3ptbA1 SER 37 HB3 -0.23 0.03 -0.06 -0.04 3.93 3.63 3ptbA1 GLY 38 H -0.20 0.11 -0.13 -0.55 8.43 7.67 3ptbA1 GLY 38 HA2 -0.07 0.00 0.27 -0.51 4.01 3.71 3ptbA1 GLY 38 HA3 -0.03 0.21 0.67 -0.51 4.01 4.35 3ptbA1 TYR 39 H -0.49 0.07 -0.17 -0.55 8.29 7.15 3ptbA1 TYR 39 HA -0.05 0.09 0.48 -0.75 4.56 4.33 3ptbA1 TYR 39 HB2 -0.02 0.06 0.04 -0.04 3.06 3.10 3ptbA1 TYR 39 HB3 -0.04 0.11 -0.01 -0.04 2.98 3.01 3ptbA1 TYR 39 HD2 -0.01 0.15 -0.42 -0.04 7.15 6.84 3ptbA1 TYR 39 HE2 -0.05 0.03 -0.07 -0.04 6.85 6.72 3ptbA1 HIS 40 H 0.11 0.14 0.12 -0.55 8.41 8.24 3ptbA1 HIS 40 HA -0.17 0.19 0.62 -0.75 4.63 4.52 3ptbA1 HIS 40 HB2 -0.26 -0.02 0.09 -0.04 3.26 3.04 3ptbA1 HIS 40 HB3 -0.06 0.00 0.14 -0.04 3.20 3.24 3ptbA1 HIS 40 HD2 0.14 -0.00 -0.22 -0.04 6.97 6.84 3ptbA1 HIS 40 HE1 0.23 0.01 -0.25 -0.04 7.75 7.68 3ptbA1 PHE 41 H -0.71 0.54 0.44 -0.55 8.34 8.05 3ptbA1 PHE 41 HA -0.10 0.19 1.01 -0.75 4.62 4.98 3ptbA1 PHE 41 HB2 0.02 -0.03 0.08 -0.04 3.15 3.18 3ptbA1 PHE 41 HB3 0.00 -0.00 -0.19 -0.04 3.06 2.82 3ptbA1 PHE 41 HD2 -0.25 -0.04 -0.13 -0.04 7.28 6.83 3ptbA1 PHE 41 HE2 -0.18 0.12 -0.26 -0.04 7.38 7.02 3ptbA1 PHE 41 HZ -0.15 -0.05 -0.17 -0.04 7.32 6.90 3ptbA1 CYS 42 H -1.08 0.32 0.40 -0.55 8.50 7.59 3ptbA1 CYS 42 HA -0.10 0.08 0.53 -0.75 4.58 4.34 3ptbA1 CYS 42 HB2 -0.79 -0.11 -0.12 -0.04 2.97 1.91 3ptbA1 CYS 42 HB3 -0.23 0.17 0.07 -0.04 2.97 2.94 3ptbA1 GLY 43 H 0.08 0.46 0.08 -0.55 8.43 8.51 3ptbA1 GLY 43 HA2 0.25 0.23 0.93 -0.51 4.01 4.90 3ptbA1 GLY 43 HA3 0.19 0.00 0.37 -0.51 4.01 4.06 3ptbA1 GLY 44 H 0.13 0.38 0.35 -0.55 8.43 8.74 3ptbA1 GLY 44 HA2 0.07 0.35 0.66 -0.51 4.01 4.58 3ptbA1 GLY 44 HA3 0.06 -0.05 0.23 -0.51 4.01 3.73 3ptbA1 SER 45 H 0.10 0.61 0.38 -0.55 8.46 9.00 3ptbA1 SER 45 HA 0.19 0.35 1.11 -0.75 4.49 5.39 3ptbA1 SER 45 HB2 0.09 -0.06 0.09 -0.04 3.95 4.03 3ptbA1 SER 45 HB3 0.10 0.03 -0.06 -0.04 3.93 3.96 3ptbA1 LEU 46 H 0.19 0.65 0.32 -0.55 8.37 8.98 3ptbA1 LEU 46 HA 0.11 0.11 0.70 -0.75 4.35 4.52 3ptbA1 LEU 46 HB2 0.11 0.03 0.07 -0.04 1.64 1.82 3ptbA1 LEU 46 HB3 0.14 0.07 0.18 -0.04 1.64 1.99 3ptbA1 LEU 46 HG 0.09 -0.02 -0.11 -0.04 1.64 1.56 3ptbA1 LEU 46 HD13 0.07 0.02 -0.06 -0.04 0.93 0.92 3ptbA1 LEU 46 HD23 0.07 -0.03 -0.27 -0.04 0.89 0.62 3ptbA1 ILE 47 H 0.13 0.54 0.45 -0.55 8.25 8.81 3ptbA1 ILE 47 HA 0.05 0.24 1.05 -0.75 4.18 4.77 3ptbA1 ILE 47 HB 0.03 -0.02 0.16 -0.04 1.89 2.02 3ptbA1 ILE 47 HG12 0.14 0.01 -0.17 -0.04 1.49 1.43 3ptbA1 ILE 47 HG13 0.13 -0.03 -0.12 -0.04 1.21 1.15 3ptbA1 ILE 47 HG23 0.05 0.03 -0.11 -0.04 0.93 0.86 3ptbA1 ILE 47 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 3ptbA1 ASN 48 H 0.13 0.43 0.32 -0.55 8.53 8.88 3ptbA1 ASN 48 HA 0.07 0.15 0.27 -0.75 4.76 4.49 3ptbA1 ASN 48 HB2 0.09 -0.10 0.23 -0.04 2.88 3.06 3ptbA1 ASN 48 HB3 0.06 0.27 0.17 -0.04 2.79 3.25 3ptbA1 ASN 48 HD21 0.07 0.02 -0.11 -0.04 7.03 6.97 3ptbA1 ASN 48 HD22 0.02 0.10 -0.10 -0.04 7.74 7.72 3ptbA1 SER 49 H 0.08 0.21 0.13 -0.55 8.46 8.34 3ptbA1 SER 49 HA 0.05 0.12 0.24 -0.75 4.49 4.15 3ptbA1 SER 49 HB2 0.03 0.22 0.14 -0.04 3.95 4.31 3ptbA1 SER 49 HB3 0.04 0.00 0.12 -0.04 3.93 4.05 3ptbA1 GLN 50 H 0.16 -0.01 -0.40 -0.55 8.47 7.67 3ptbA1 GLN 50 HA -0.08 0.25 1.00 -0.75 4.36 4.78 3ptbA1 GLN 50 HB2 0.04 -0.08 -0.16 -0.04 2.15 1.92 3ptbA1 GLN 50 HB3 -0.04 0.04 -0.08 -0.04 2.02 1.91 3ptbA1 GLN 50 HG2 -0.29 0.05 0.08 -0.04 2.40 2.20 3ptbA1 GLN 50 HG3 -0.10 0.04 -0.22 -0.04 2.39 2.07 3ptbA1 GLN 50 HE21 -0.06 0.02 -0.08 -0.04 6.97 6.80 3ptbA1 GLN 50 HE22 -0.10 0.07 -0.35 -0.04 7.69 7.28 3ptbA1 TRP 51 H 0.18 0.18 -0.04 -0.55 7.97 7.75 3ptbA1 TRP 51 HA -0.00 0.37 1.07 -0.75 4.62 5.30 3ptbA1 TRP 51 HB2 -0.02 -0.11 -0.01 -0.04 3.23 3.05 3ptbA1 TRP 51 HB3 -0.03 0.06 -0.07 -0.04 3.23 3.15 3ptbA1 TRP 51 HD1 -0.02 -0.15 -0.19 -0.04 7.22 6.81 3ptbA1 TRP 51 HE1 -0.03 0.06 -0.05 -0.04 10.20 10.14 3ptbA1 TRP 51 HE3 -0.05 0.02 -0.19 -0.04 7.59 7.33 3ptbA1 TRP 51 HZ2 -0.05 -0.02 -0.02 -0.04 7.44 7.32 3ptbA1 TRP 51 HZ3 -0.06 -0.04 -0.30 -0.04 7.13 6.69 3ptbA1 TRP 51 HH2 -0.06 0.04 -0.14 -0.04 7.19 6.99 3ptbA1 VAL 52 H 0.17 0.77 0.36 -0.55 8.24 8.99 3ptbA1 VAL 52 HA 0.13 0.23 0.92 -0.75 4.13 4.65 3ptbA1 VAL 52 HB 0.06 0.00 0.04 -0.04 2.12 2.18 3ptbA1 VAL 52 HG13 0.06 -0.02 -0.28 -0.04 0.97 0.69 3ptbA1 VAL 52 HG23 0.05 -0.02 -0.28 -0.04 0.95 0.67 3ptbA1 VAL 53 H 0.11 0.70 0.34 -0.55 8.24 8.84 3ptbA1 VAL 53 HA 0.14 0.27 1.11 -0.75 4.13 4.89 3ptbA1 VAL 53 HB 0.10 -0.05 0.05 -0.04 2.12 2.18 3ptbA1 VAL 53 HG13 0.09 0.04 0.07 -0.04 0.97 1.12 3ptbA1 VAL 53 HG23 0.12 0.01 0.04 -0.04 0.95 1.09 3ptbA1 SER 54 H 0.09 0.72 0.31 -0.55 8.46 9.04 3ptbA1 SER 54 HA 0.04 0.35 0.41 -0.75 4.49 4.53 3ptbA1 SER 54 HB2 0.02 -0.02 0.01 -0.04 3.95 3.92 3ptbA1 SER 54 HB3 0.02 -0.02 -0.04 -0.04 3.93 3.85 3ptbA1 ALA 55 H -0.06 0.23 0.18 -0.55 8.40 8.20 3ptbA1 ALA 55 HA -0.05 0.25 0.56 -0.75 4.34 4.34 3ptbA1 ALA 55 HB3 -0.18 0.03 0.11 -0.04 1.41 1.33 3ptbA1 ALA 56 H -0.18 0.11 -0.36 -0.55 8.40 7.43 3ptbA1 ALA 56 HA -0.16 0.11 0.38 -0.75 4.34 3.92 3ptbA1 ALA 56 HB3 -0.85 0.07 0.06 -0.04 1.41 0.65 3ptbA1 HIS 57 H -0.09 0.05 -0.23 -0.55 8.41 7.61 3ptbA1 HIS 57 HA 0.05 0.15 0.44 -0.75 4.63 4.52 3ptbA1 HIS 57 HB2 0.14 0.07 0.12 -0.04 3.26 3.55 3ptbA1 HIS 57 HB3 0.16 -0.06 0.07 -0.04 3.20 3.33 3ptbA1 HIS 57 HD2 0.09 0.03 -0.13 -0.04 6.97 6.92 3ptbA1 HIS 57 HE1 0.08 0.09 0.16 -0.04 7.75 8.04 3ptbA1 CYS 58 H -0.21 0.25 -0.72 -0.55 8.50 7.28 3ptbA1 CYS 58 HA 0.08 0.13 0.51 -0.75 4.58 4.53 3ptbA1 CYS 58 HB2 -0.06 0.26 -0.01 -0.04 2.97 3.11 3ptbA1 CYS 58 HB3 0.10 -0.03 -0.02 -0.04 2.97 2.98 3ptbA1 TYR 59 H 0.12 0.44 -0.35 -0.55 8.29 7.95 3ptbA1 TYR 59 HA 0.04 -0.04 0.35 -0.75 4.56 4.15 3ptbA1 TYR 59 HB2 -0.02 -0.07 0.07 -0.04 3.06 3.01 3ptbA1 TYR 59 HB3 0.00 0.06 0.08 -0.04 2.98 3.08 3ptbA1 TYR 59 HD2 0.02 -0.02 -0.13 -0.04 7.15 6.98 3ptbA1 TYR 59 HE2 0.02 -0.02 -0.11 -0.04 6.85 6.69 3ptbA1 LYS 60 H -0.60 0.27 0.20 -0.55 8.42 7.73 3ptbA1 LYS 60 HA -0.52 0.06 0.40 -0.75 4.32 3.50 3ptbA1 LYS 60 HB2 -0.38 -0.06 -0.18 -0.04 1.87 1.20 3ptbA1 LYS 60 HB3 -0.41 0.04 0.01 -0.04 1.79 1.39 3ptbA1 LYS 60 HG2 -0.34 0.34 -0.46 -0.04 1.46 0.96 3ptbA1 LYS 60 HG3 -0.89 0.05 -0.23 -0.04 1.46 0.35 3ptbA1 LYS 60 HD2 -0.35 -0.04 0.00 -0.04 1.69 1.26 3ptbA1 LYS 60 HD3 -0.57 -0.01 -0.07 -0.04 1.68 0.98 3ptbA1 LYS 60 HE2 -1.68 -0.05 -0.10 -0.04 2.99 1.12 3ptbA1 LYS 60 HE3 -0.59 0.07 -0.06 -0.04 2.99 2.36 3ptbA1 SER 61 H -0.28 0.13 0.09 -0.55 8.46 7.84 3ptbA1 SER 61 HA -0.15 0.07 0.61 -0.75 4.49 4.26 3ptbA1 SER 61 HB2 -0.05 0.00 0.07 -0.04 3.95 3.93 3ptbA1 SER 61 HB3 -0.09 0.02 0.02 -0.04 3.93 3.84 3ptbA1 GLY 62 H -0.07 0.12 0.13 -0.55 8.43 8.07 3ptbA1 GLY 62 HA2 -0.06 0.03 0.35 -0.51 4.01 3.82 3ptbA1 GLY 62 HA3 -0.08 0.08 0.40 -0.51 4.01 3.90 3ptbA1 ILE 63 H -0.06 0.04 -0.07 -0.55 8.25 7.61 3ptbA1 ILE 63 HA -0.00 0.26 0.76 -0.75 4.18 4.44 3ptbA1 ILE 63 HB -0.01 -0.09 0.02 -0.04 1.89 1.77 3ptbA1 ILE 63 HG12 0.15 0.06 -0.22 -0.04 1.49 1.44 3ptbA1 ILE 63 HG13 -0.08 0.03 -0.33 -0.04 1.21 0.80 3ptbA1 ILE 63 HG23 0.01 -0.03 -0.29 -0.04 0.93 0.58 3ptbA1 ILE 63 HD13 0.04 -0.04 -0.06 -0.04 0.88 0.77 3ptbA1 GLN 64 H -0.05 0.86 0.36 -0.55 8.47 9.09 3ptbA1 GLN 64 HA -0.05 0.07 1.01 -0.75 4.36 4.64 3ptbA1 GLN 64 HB2 -0.08 0.00 -0.03 -0.04 2.15 2.00 3ptbA1 GLN 64 HB3 -0.13 -0.04 0.07 -0.04 2.02 1.88 3ptbA1 GLN 64 HG2 -0.06 0.11 -0.38 -0.04 2.40 2.02 3ptbA1 GLN 64 HG3 -0.02 -0.06 -0.35 -0.04 2.39 1.91 3ptbA1 GLN 64 HE21 0.01 0.00 -0.10 -0.04 6.97 6.84 3ptbA1 GLN 64 HE22 0.02 -0.01 -0.19 -0.04 7.69 7.47 3ptbA1 VAL 65 H -0.03 0.69 0.27 -0.55 8.24 8.62 3ptbA1 VAL 65 HA -0.06 0.17 0.78 -0.75 4.13 4.27 3ptbA1 VAL 65 HB -0.01 0.05 0.07 -0.04 2.12 2.19 3ptbA1 VAL 65 HG13 0.02 -0.01 -0.29 -0.04 0.97 0.65 3ptbA1 VAL 65 HG23 -0.03 -0.01 -0.19 -0.04 0.95 0.67 3ptbA1 ARG 66 H -0.05 0.82 0.36 -0.55 8.46 9.04 3ptbA1 ARG 66 HA 0.19 0.24 1.13 -0.75 4.34 5.14 3ptbA1 ARG 66 HB2 -0.15 -0.03 0.17 -0.04 1.90 1.86 3ptbA1 ARG 66 HB3 0.02 -0.01 0.02 -0.04 1.80 1.79 3ptbA1 ARG 66 HG2 -0.48 -0.00 -0.17 -0.04 1.67 0.98 3ptbA1 ARG 66 HG3 -0.25 0.05 -0.31 -0.04 1.67 1.12 3ptbA1 ARG 66 HD2 -0.39 -0.02 -0.12 -0.04 3.22 2.65 3ptbA1 ARG 66 HD3 -0.65 0.01 -0.08 -0.04 3.22 2.46 3ptbA1 LEU 67 H 0.15 0.76 0.34 -0.55 8.37 9.07 3ptbA1 LEU 67 HA 0.10 0.20 0.89 -0.75 4.35 4.79 3ptbA1 LEU 67 HB2 0.06 -0.04 0.08 -0.04 1.64 1.69 3ptbA1 LEU 67 HB3 0.06 0.03 0.07 -0.04 1.64 1.76 3ptbA1 LEU 67 HG 0.07 0.03 -0.12 -0.04 1.64 1.59 3ptbA1 LEU 67 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.84 3ptbA1 LEU 67 HD23 0.07 0.02 -0.17 -0.04 0.89 0.77 3ptbA1 GLY 69 H 0.08 0.30 0.21 -0.55 8.43 8.47 3ptbA1 GLY 69 HA2 0.05 0.16 0.34 -0.51 4.01 4.05 3ptbA1 GLY 69 HA3 0.04 0.28 0.46 -0.51 4.01 4.28 3ptbA1 GLU 70 H 0.18 0.16 -0.25 -0.55 8.60 8.13 3ptbA1 GLU 70 HA 0.12 0.05 0.38 -0.75 4.29 4.08 3ptbA1 GLU 70 HB2 0.19 0.03 -0.12 -0.04 2.09 2.15 3ptbA1 GLU 70 HB3 -0.03 0.04 -0.33 -0.04 1.99 1.64 3ptbA1 GLU 70 HG2 0.10 0.00 -0.37 -0.04 2.34 2.03 3ptbA1 GLU 70 HG3 -0.19 0.01 -0.11 -0.04 2.34 2.01 3ptbA1 ASP 71 H 0.14 0.12 -0.07 -0.55 8.40 8.04 3ptbA1 ASP 71 HA 0.29 0.16 0.67 -0.75 4.63 5.00 3ptbA1 ASP 71 HB2 0.09 -0.01 0.06 -0.04 2.71 2.80 3ptbA1 ASP 71 HB3 0.09 -0.04 0.21 -0.04 2.70 2.92 3ptbA1 ASN 72 H 0.10 0.11 0.14 -0.55 8.53 8.34 3ptbA1 ASN 72 HA 0.14 0.36 0.33 -0.75 4.76 4.83 3ptbA1 ASN 72 HB2 0.07 -0.01 0.07 -0.04 2.88 2.97 3ptbA1 ASN 72 HB3 0.05 0.05 0.21 -0.04 2.79 3.06 3ptbA1 ASN 72 HD21 0.04 0.04 -0.05 -0.04 7.03 7.02 3ptbA1 ASN 72 HD22 0.05 0.01 -0.04 -0.04 7.74 7.71 3ptbA1 ILE 73 H -0.10 0.76 0.38 -0.55 8.25 8.75 3ptbA1 ILE 73 HA -0.22 0.08 0.56 -0.75 4.18 3.86 3ptbA1 ILE 73 HB -0.44 -0.05 0.13 -0.04 1.89 1.48 3ptbA1 ILE 73 HG12 -0.37 0.24 0.19 -0.04 1.49 1.51 3ptbA1 ILE 73 HG13 -0.21 -0.06 -0.06 -0.04 1.21 0.85 3ptbA1 ILE 73 HG23 -1.45 0.03 -0.03 -0.04 0.93 -0.56 3ptbA1 ILE 73 HD13 -0.54 -0.00 0.02 -0.04 0.88 0.31 3ptbA1 ASN 74 H -0.03 -0.02 -0.38 -0.55 8.53 7.55 3ptbA1 ASN 74 HA -0.04 0.26 0.83 -0.75 4.76 5.06 3ptbA1 ASN 74 HB2 -0.00 -0.06 -0.01 -0.04 2.88 2.77 3ptbA1 ASN 74 HB3 -0.00 0.01 0.07 -0.04 2.79 2.83 3ptbA1 ASN 74 HD21 -0.00 0.04 -0.05 -0.04 7.03 6.98 3ptbA1 ASN 74 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.62 3ptbA1 VAL 75 H 0.01 0.33 -0.23 -0.55 8.24 7.79 3ptbA1 VAL 75 HA 0.02 0.17 0.77 -0.75 4.13 4.34 3ptbA1 VAL 75 HB 0.03 -0.09 0.01 -0.04 2.12 2.03 3ptbA1 VAL 75 HG13 0.02 0.04 -0.14 -0.04 0.97 0.85 3ptbA1 VAL 75 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 3ptbA1 VAL 76 H 0.03 0.17 0.05 -0.55 8.24 7.95 3ptbA1 VAL 76 HA 0.05 0.10 0.79 -0.75 4.13 4.32 3ptbA1 VAL 76 HB 0.02 0.03 0.16 -0.04 2.12 2.29 3ptbA1 VAL 76 HG13 -0.03 -0.00 -0.04 -0.04 0.97 0.86 3ptbA1 VAL 76 HG23 0.10 0.02 -0.04 -0.04 0.95 0.99 3ptbA1 GLU 77 H 0.02 0.09 0.22 -0.55 8.60 8.39 3ptbA1 GLU 77 HA 0.01 0.28 0.92 -0.75 4.29 4.75 3ptbA1 GLU 77 HB2 0.03 -0.05 0.13 -0.04 2.09 2.15 3ptbA1 GLU 77 HB3 0.02 0.03 0.15 -0.04 1.99 2.15 3ptbA1 GLU 77 HG2 0.03 0.05 -0.15 -0.04 2.34 2.23 3ptbA1 GLU 77 HG3 0.04 0.28 -0.16 -0.04 2.34 2.46 3ptbA1 GLY 78 H -0.02 -0.04 0.11 -0.55 8.43 7.94 3ptbA1 GLY 78 HA2 -0.04 0.05 0.31 -0.51 4.01 3.83 3ptbA1 GLY 78 HA3 -0.02 0.29 0.86 -0.51 4.01 4.64 3ptbA1 ASN 79 H -0.01 0.04 -0.04 -0.55 8.53 7.98 3ptbA1 ASN 79 HA -0.03 0.29 1.03 -0.75 4.76 5.30 3ptbA1 ASN 79 HB2 0.01 0.07 0.04 -0.04 2.88 2.96 3ptbA1 ASN 79 HB3 0.00 -0.01 0.15 -0.04 2.79 2.90 3ptbA1 ASN 79 HD21 0.00 0.05 -0.17 -0.04 7.03 6.88 3ptbA1 ASN 79 HD22 0.01 -0.04 -0.13 -0.04 7.74 7.55 3ptbA1 GLU 80 H -0.07 -0.20 -0.06 -0.55 8.60 7.72 3ptbA1 GLU 80 HA -0.01 0.40 0.64 -0.75 4.29 4.57 3ptbA1 GLU 80 HB2 -0.43 -0.09 -0.08 -0.04 2.09 1.46 3ptbA1 GLU 80 HB3 -0.23 0.05 -0.16 -0.04 1.99 1.61 3ptbA1 GLU 80 HG2 0.24 0.06 -0.08 -0.04 2.34 2.52 3ptbA1 GLU 80 HG3 0.07 0.15 -0.17 -0.04 2.34 2.35 3ptbA1 GLN 81 H 0.00 0.52 0.14 -0.55 8.47 8.59 3ptbA1 GLN 81 HA -0.17 0.13 0.66 -0.75 4.36 4.23 3ptbA1 GLN 81 HB2 0.02 -0.08 0.10 -0.04 2.15 2.15 3ptbA1 GLN 81 HB3 -0.01 0.02 0.00 -0.04 2.02 1.99 3ptbA1 GLN 81 HG2 -0.05 0.07 -0.07 -0.04 2.40 2.31 3ptbA1 GLN 81 HG3 -0.03 0.06 -0.46 -0.04 2.39 1.91 3ptbA1 GLN 81 HE21 0.00 0.51 0.16 -0.04 6.97 7.60 3ptbA1 GLN 81 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.62 3ptbA1 PHE 82 H -0.10 0.19 0.03 -0.55 8.34 7.91 3ptbA1 PHE 82 HA -0.03 0.30 1.01 -0.75 4.62 5.14 3ptbA1 PHE 82 HB2 -0.03 -0.02 0.16 -0.04 3.15 3.22 3ptbA1 PHE 82 HB3 -0.04 0.02 -0.01 -0.04 3.06 3.00 3ptbA1 PHE 82 HD2 -0.03 0.07 -0.15 -0.04 7.28 7.13 3ptbA1 PHE 82 HE2 -0.04 0.01 -0.11 -0.04 7.38 7.20 3ptbA1 PHE 82 HZ -0.04 -0.01 -0.11 -0.04 7.32 7.12 3ptbA1 ILE 83 H 0.08 0.81 0.23 -0.55 8.25 8.82 3ptbA1 ILE 83 HA 0.03 0.12 0.80 -0.75 4.18 4.37 3ptbA1 ILE 83 HB 0.00 -0.01 0.06 -0.04 1.89 1.90 3ptbA1 ILE 83 HG12 0.01 0.05 -0.16 -0.04 1.49 1.35 3ptbA1 ILE 83 HG13 0.04 -0.11 -0.59 -0.04 1.21 0.50 3ptbA1 ILE 83 HG23 -0.03 0.10 0.02 -0.04 0.93 0.98 3ptbA1 ILE 83 HD13 0.00 0.03 -0.16 -0.04 0.88 0.71 3ptbA1 SER 84 H -0.01 0.13 0.11 -0.55 8.46 8.15 3ptbA1 SER 84 HA -0.03 0.10 0.91 -0.75 4.49 4.71 3ptbA1 SER 84 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.91 3ptbA1 SER 84 HB3 -0.03 0.14 0.09 -0.04 3.93 4.08 3ptbA1 ALA 85 H -0.04 0.61 0.32 -0.55 8.40 8.74 3ptbA1 ALA 85 HA -0.09 0.13 0.74 -0.75 4.34 4.37 3ptbA1 ALA 85 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.35 3ptbA1 SER 86 H -0.14 0.64 0.25 -0.55 8.46 8.67 3ptbA1 SER 86 HA -0.06 0.04 0.62 -0.75 4.49 4.34 3ptbA1 SER 86 HB2 -0.11 -0.01 -0.09 -0.04 3.95 3.70 3ptbA1 SER 86 HB3 -0.19 0.06 -0.12 -0.04 3.93 3.65 3ptbA1 LYS 87 H -0.12 0.36 0.20 -0.55 8.42 8.30 3ptbA1 LYS 87 HA 0.01 0.09 0.66 -0.75 4.32 4.32 3ptbA1 LYS 87 HB2 -0.02 0.12 -0.17 -0.04 1.87 1.75 3ptbA1 LYS 87 HB3 -0.12 -0.05 -0.01 -0.04 1.79 1.57 3ptbA1 LYS 87 HG2 0.09 -0.08 -0.32 -0.04 1.46 1.11 3ptbA1 LYS 87 HG3 0.07 0.05 -0.03 -0.04 1.46 1.50 3ptbA1 LYS 87 HD2 0.13 -0.01 -0.08 -0.04 1.69 1.69 3ptbA1 LYS 87 HD3 0.06 0.02 -0.04 -0.04 1.68 1.68 3ptbA1 LYS 87 HE2 -0.05 -0.11 -0.07 -0.04 2.99 2.71 3ptbA1 LYS 87 HE3 0.32 -0.03 -0.07 -0.04 2.99 3.17 3ptbA1 SER 88 H 0.08 0.26 0.17 -0.55 8.46 8.42 3ptbA1 SER 88 HA 0.12 0.27 0.91 -0.75 4.49 5.03 3ptbA1 SER 88 HB2 0.11 0.00 0.02 -0.04 3.95 4.04 3ptbA1 SER 88 HB3 0.26 -0.02 0.09 -0.04 3.93 4.22 3ptbA1 ILE 89 H 0.20 0.91 0.26 -0.55 8.25 9.07 3ptbA1 ILE 89 HA 0.14 0.20 0.85 -0.75 4.18 4.62 3ptbA1 ILE 89 HB 0.22 -0.10 0.13 -0.04 1.89 2.10 3ptbA1 ILE 89 HG12 0.15 0.07 -0.07 -0.04 1.49 1.59 3ptbA1 ILE 89 HG13 0.18 -0.13 -0.67 -0.04 1.21 0.54 3ptbA1 ILE 89 HG23 0.28 0.01 -0.16 -0.04 0.93 1.01 3ptbA1 ILE 89 HD13 0.26 0.00 -0.13 -0.04 0.88 0.97 3ptbA1 VAL 90 H 0.06 0.18 0.03 -0.55 8.24 7.96 3ptbA1 VAL 90 HA 0.10 0.05 0.80 -0.75 4.13 4.33 3ptbA1 VAL 90 HB -0.06 0.02 0.11 -0.04 2.12 2.15 3ptbA1 VAL 90 HG13 -0.03 0.05 -0.00 -0.04 0.97 0.95 3ptbA1 VAL 90 HG23 -0.10 -0.01 -0.03 -0.04 0.95 0.78 3ptbA1 HIS 91 H 0.04 0.47 0.38 -0.55 8.41 8.75 3ptbA1 HIS 91 HA -0.59 0.07 0.50 -0.75 4.63 3.86 3ptbA1 HIS 91 HB2 -0.51 0.17 0.27 -0.04 3.26 3.16 3ptbA1 HIS 91 HB3 -0.20 -0.02 0.21 -0.04 3.20 3.15 3ptbA1 HIS 91 HD2 -1.85 0.01 0.01 -0.04 6.97 5.10 3ptbA1 HIS 91 HE1 -0.16 0.04 -0.02 -0.04 7.75 7.57 3ptbA1 PRO 92 HA -0.06 0.14 0.46 -0.51 4.44 4.47 3ptbA1 PRO 92 HB2 -0.11 0.02 -0.04 -0.04 2.28 2.10 3ptbA1 PRO 92 HB3 -0.06 0.05 0.13 -0.04 2.02 2.09 3ptbA1 PRO 92 HG2 -0.50 -0.00 0.07 -0.04 2.03 1.56 3ptbA1 PRO 92 HG3 -0.11 0.07 0.09 -0.04 2.03 2.03 3ptbA1 PRO 92 HD2 -2.39 0.02 0.22 -0.04 3.68 1.48 3ptbA1 PRO 92 HD3 -0.34 0.20 0.20 -0.04 3.65 3.67 3ptbA1 SER 93 H 0.41 -0.00 -0.48 -0.55 8.46 7.84 3ptbA1 SER 93 HA 0.06 0.30 0.86 -0.75 4.49 4.95 3ptbA1 SER 93 HB2 0.19 -0.05 -0.01 -0.04 3.95 4.04 3ptbA1 SER 93 HB3 0.05 -0.02 0.10 -0.04 3.93 4.02 3ptbA1 TYR 94 H 0.20 0.48 -0.28 -0.55 8.29 8.14 3ptbA1 TYR 94 HA -0.04 0.20 0.31 -0.75 4.56 4.28 3ptbA1 TYR 94 HB2 -0.01 0.05 0.18 -0.04 3.06 3.24 3ptbA1 TYR 94 HB3 -0.00 0.08 0.09 -0.04 2.98 3.11 3ptbA1 TYR 94 HD2 -0.02 0.11 -0.27 -0.04 7.15 6.93 3ptbA1 TYR 94 HE2 0.03 0.03 -0.18 -0.04 6.85 6.69 3ptbA1 ASN 95 H -0.26 0.54 0.15 -0.55 8.53 8.42 3ptbA1 ASN 95 HA -0.36 0.18 0.90 -0.75 4.76 4.74 3ptbA1 ASN 95 HB2 -0.14 0.18 0.04 -0.04 2.88 2.92 3ptbA1 ASN 95 HB3 -0.18 -0.14 0.23 -0.04 2.79 2.66 3ptbA1 ASN 95 HD21 -0.10 0.03 0.02 -0.04 7.03 6.94 3ptbA1 ASN 95 HD22 -0.09 0.10 0.02 -0.04 7.74 7.73 3ptbA1 SER 96 H -0.48 0.28 0.05 -0.55 8.46 7.77 3ptbA1 SER 96 HA -0.50 0.09 0.34 -0.75 4.49 3.67 3ptbA1 SER 96 HB2 -0.02 0.07 0.06 -0.04 3.95 4.01 3ptbA1 SER 96 HB3 -0.13 0.05 0.03 -0.04 3.93 3.83 3ptbA1 ASN 97 H -0.22 0.00 -0.30 -0.55 8.53 7.47 3ptbA1 ASN 97 HA -0.15 0.22 0.67 -0.75 4.76 4.75 3ptbA1 ASN 97 HB2 -0.13 -0.07 0.06 -0.04 2.88 2.69 3ptbA1 ASN 97 HB3 -0.12 0.07 -0.02 -0.04 2.79 2.67 3ptbA1 ASN 97 HD21 -0.07 0.03 -0.01 -0.04 7.03 6.94 3ptbA1 ASN 97 HD22 -0.09 -0.01 0.01 -0.04 7.74 7.61 3ptbA1 THR 98 H -0.20 -0.01 -0.11 -0.55 8.28 7.41 3ptbA1 THR 98 HA -0.26 0.28 0.72 -0.75 4.39 4.38 3ptbA1 THR 98 HB -0.12 0.09 0.08 -0.04 4.32 4.32 3ptbA1 THR 98 HG23 -0.11 0.01 -0.03 -0.04 1.22 1.05 3ptbA1 LEU 99 H -0.24 0.29 -0.19 -0.55 8.37 7.69 3ptbA1 LEU 99 HA -0.01 0.04 0.22 -0.75 4.35 3.85 3ptbA1 LEU 99 HB2 -0.48 0.25 0.01 -0.04 1.64 1.38 3ptbA1 LEU 99 HB3 0.05 -0.14 0.13 -0.04 1.64 1.64 3ptbA1 LEU 99 HG -0.36 0.09 -0.33 -0.04 1.64 1.00 3ptbA1 LEU 99 HD13 -0.46 0.00 -0.11 -0.04 0.93 0.33 3ptbA1 LEU 99 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 3ptbA1 ASN 100 H -0.10 -0.01 -0.36 -0.55 8.53 7.52 3ptbA1 ASN 100 HA 0.06 0.06 0.54 -0.75 4.76 4.66 3ptbA1 ASN 100 HB2 -0.03 0.07 0.02 -0.04 2.88 2.90 3ptbA1 ASN 100 HB3 -0.04 0.02 0.05 -0.04 2.79 2.78 3ptbA1 ASN 100 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.93 3ptbA1 ASN 100 HD22 -0.02 0.05 -0.03 -0.04 7.74 7.70 3ptbA1 ASN 101 H 0.07 0.10 0.12 -0.55 8.53 8.27 3ptbA1 ASN 101 HA -0.10 0.03 0.29 -0.75 4.76 4.23 3ptbA1 ASN 101 HB2 -0.01 0.17 -0.16 -0.04 2.88 2.84 3ptbA1 ASN 101 HB3 -0.60 -0.07 0.07 -0.04 2.79 2.14 3ptbA1 ASN 101 HD21 -0.02 -0.04 -0.13 -0.04 7.03 6.80 3ptbA1 ASN 101 HD22 -0.01 0.57 -0.27 -0.04 7.74 7.98 3ptbA1 ASP 102 H 0.05 0.19 -0.10 -0.55 8.40 7.99 3ptbA1 ASP 102 HA 0.02 0.06 0.58 -0.75 4.63 4.54 3ptbA1 ASP 102 HB2 0.24 0.32 0.06 -0.04 2.71 3.29 3ptbA1 ASP 102 HB3 0.14 -0.02 0.21 -0.04 2.70 3.00 3ptbA1 ILE 103 H -0.18 0.60 0.28 -0.55 8.25 8.39 3ptbA1 ILE 103 HA -0.05 0.37 0.89 -0.75 4.18 4.64 3ptbA1 ILE 103 HB -0.32 -0.00 -0.36 -0.04 1.89 1.16 3ptbA1 ILE 103 HG12 0.21 -0.00 -0.09 -0.04 1.49 1.57 3ptbA1 ILE 103 HG13 0.03 0.17 0.12 -0.04 1.21 1.49 3ptbA1 ILE 103 HG23 -0.70 -0.01 -0.13 -0.04 0.93 0.04 3ptbA1 ILE 103 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 3ptbA1 MET 104 H 0.07 0.75 0.15 -0.55 8.47 8.90 3ptbA1 MET 104 HA 0.32 0.19 0.68 -0.75 4.52 4.95 3ptbA1 MET 104 HB2 0.16 0.11 -0.23 -0.04 2.15 2.16 3ptbA1 MET 104 HB3 0.04 -0.09 -0.11 -0.04 2.03 1.83 3ptbA1 MET 104 HG2 0.03 -0.00 -0.77 -0.04 2.63 1.84 3ptbA1 MET 104 HG3 0.10 -0.03 -0.53 -0.04 2.56 2.06 3ptbA1 MET 104 HE3 0.07 -0.00 -0.33 -0.04 2.10 1.80 3ptbA1 LEU 105 H 0.30 0.66 0.27 -0.55 8.37 9.06 3ptbA1 LEU 105 HA 0.22 0.29 0.88 -0.75 4.35 4.99 3ptbA1 LEU 105 HB2 0.13 0.03 0.13 -0.04 1.64 1.89 3ptbA1 LEU 105 HB3 0.44 0.02 -0.10 -0.04 1.64 1.97 3ptbA1 LEU 105 HG -0.09 0.03 -0.06 -0.04 1.64 1.48 3ptbA1 LEU 105 HD13 0.12 -0.01 -0.21 -0.04 0.93 0.79 3ptbA1 LEU 105 HD23 -0.99 -0.01 -0.08 -0.04 0.89 -0.23 3ptbA1 ILE 106 H 0.22 0.76 0.35 -0.55 8.25 9.03 3ptbA1 ILE 106 HA 0.05 0.25 1.09 -0.75 4.18 4.82 3ptbA1 ILE 106 HB 0.04 -0.07 0.10 -0.04 1.89 1.92 3ptbA1 ILE 106 HG12 0.07 0.02 -0.11 -0.04 1.49 1.43 3ptbA1 ILE 106 HG13 0.10 -0.10 -0.54 -0.04 1.21 0.63 3ptbA1 ILE 106 HG23 -0.04 -0.00 -0.22 -0.04 0.93 0.62 3ptbA1 ILE 106 HD13 0.03 0.00 -0.21 -0.04 0.88 0.66 3ptbA1 LYS 107 H -0.28 0.68 0.29 -0.55 8.42 8.55 3ptbA1 LYS 107 HA -1.13 0.26 1.06 -0.75 4.32 3.76 3ptbA1 LYS 107 HB2 -2.05 -0.04 0.02 -0.04 1.87 -0.24 3ptbA1 LYS 107 HB3 -0.58 -0.12 0.13 -0.04 1.79 1.18 3ptbA1 LYS 107 HG2 -0.58 0.20 -0.15 -0.04 1.46 0.88 3ptbA1 LYS 107 HG3 -1.52 0.03 0.08 -0.04 1.46 0.01 3ptbA1 LYS 107 HD2 -0.33 0.05 -0.03 -0.04 1.69 1.34 3ptbA1 LYS 107 HD3 -0.26 -0.06 -0.07 -0.04 1.68 1.25 3ptbA1 LYS 107 HE2 -0.16 0.03 -0.04 -0.04 2.99 2.78 3ptbA1 LYS 107 HE3 -0.08 -0.10 -0.03 -0.04 2.99 2.74 3ptbA1 LEU 108 H -0.43 0.71 0.24 -0.55 8.37 8.34 3ptbA1 LEU 108 HA -0.15 0.06 0.47 -0.75 4.35 3.98 3ptbA1 LEU 108 HB2 -0.14 0.03 0.07 -0.04 1.64 1.56 3ptbA1 LEU 108 HB3 -0.08 -0.00 0.07 -0.04 1.64 1.59 3ptbA1 LEU 108 HG -0.14 -0.01 -0.30 -0.04 1.64 1.16 3ptbA1 LEU 108 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.83 3ptbA1 LEU 108 HD23 -0.06 -0.01 -0.24 -0.04 0.89 0.54 3ptbA1 LYS 109 H -0.09 0.69 0.26 -0.55 8.42 8.73 3ptbA1 LYS 109 HA -0.09 0.04 0.46 -0.75 4.32 3.97 3ptbA1 LYS 109 HB2 -0.05 -0.01 0.17 -0.04 1.87 1.95 3ptbA1 LYS 109 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.65 3ptbA1 LYS 109 HG2 -0.05 -0.01 0.01 -0.04 1.46 1.38 3ptbA1 LYS 109 HG3 -0.06 0.07 -0.34 -0.04 1.46 1.09 3ptbA1 LYS 109 HD2 -0.03 -0.11 -0.02 -0.04 1.69 1.48 3ptbA1 LYS 109 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.58 3ptbA1 LYS 109 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 3ptbA1 LYS 109 HE3 -0.03 0.14 -0.08 -0.04 2.99 2.98 3ptbA1 SER 110 H -0.06 0.15 -0.11 -0.55 8.46 7.90 3ptbA1 SER 110 HA -0.04 0.15 0.73 -0.75 4.49 4.57 3ptbA1 SER 110 HB2 -0.02 -0.05 -0.07 -0.04 3.95 3.77 3ptbA1 SER 110 HB3 -0.02 0.06 -0.01 -0.04 3.93 3.92 3ptbA1 ALA 111 H -0.02 0.09 0.07 -0.55 8.40 8.00 3ptbA1 ALA 111 HA -0.02 0.20 0.57 -0.75 4.34 4.33 3ptbA1 ALA 111 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 3ptbA1 ALA 112 H 0.00 0.60 0.34 -0.55 8.40 8.79 3ptbA1 ALA 112 HA 0.00 0.02 0.48 -0.75 4.34 4.09 3ptbA1 ALA 112 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.37 3ptbA1 SER 113 H 0.00 0.13 0.06 -0.55 8.46 8.11 3ptbA1 SER 113 HA 0.01 0.12 0.82 -0.75 4.49 4.68 3ptbA1 SER 113 HB2 -0.00 0.03 0.03 -0.04 3.95 3.97 3ptbA1 SER 113 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 3ptbA1 LEU 114 H 0.02 0.16 0.08 -0.55 8.37 8.08 3ptbA1 LEU 114 HA 0.03 0.18 0.76 -0.75 4.35 4.57 3ptbA1 LEU 114 HB2 0.03 -0.05 0.12 -0.04 1.64 1.70 3ptbA1 LEU 114 HB3 0.03 0.10 0.06 -0.04 1.64 1.79 3ptbA1 LEU 114 HG 0.03 0.06 -0.24 -0.04 1.64 1.44 3ptbA1 LEU 114 HD13 0.04 -0.04 -0.11 -0.04 0.93 0.78 3ptbA1 LEU 114 HD23 0.05 -0.01 -0.38 -0.04 0.89 0.51 3ptbA1 ASN 115 H 0.02 0.38 0.33 -0.55 8.53 8.72 3ptbA1 ASN 115 HA 0.02 0.14 0.25 -0.75 4.76 4.41 3ptbA1 ASN 115 HB2 0.01 -0.17 0.24 -0.04 2.88 2.92 3ptbA1 ASN 115 HB3 0.01 0.12 0.10 -0.04 2.79 2.98 3ptbA1 ASN 115 HD21 0.00 0.09 -0.03 -0.04 7.03 7.05 3ptbA1 ASN 115 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 3ptbA1 SER 116 H 0.01 0.13 0.14 -0.55 8.46 8.20 3ptbA1 SER 116 HA 0.02 0.17 0.71 -0.75 4.49 4.64 3ptbA1 SER 116 HB2 0.01 0.06 0.02 -0.04 3.95 4.00 3ptbA1 SER 116 HB3 0.01 -0.00 0.09 -0.04 3.93 3.99 3ptbA1 ARG 117 H 0.01 -0.02 0.01 -0.55 8.46 7.91 3ptbA1 ARG 117 HA 0.01 0.37 0.87 -0.75 4.34 4.83 3ptbA1 ARG 117 HB2 0.01 0.01 0.10 -0.04 1.90 1.97 3ptbA1 ARG 117 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 3ptbA1 ARG 117 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 3ptbA1 ARG 117 HG3 0.01 -0.19 0.13 -0.04 1.67 1.58 3ptbA1 ARG 117 HD2 0.01 0.06 -0.08 -0.04 3.22 3.16 3ptbA1 ARG 117 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 3ptbA1 VAL 118 H 0.02 -0.05 -0.33 -0.55 8.24 7.33 3ptbA1 VAL 118 HA 0.03 0.39 0.86 -0.75 4.13 4.66 3ptbA1 VAL 118 HB 0.02 -0.04 0.20 -0.04 2.12 2.27 3ptbA1 VAL 118 HG13 0.04 -0.00 -0.04 -0.04 0.97 0.92 3ptbA1 VAL 118 HG23 0.02 -0.03 -0.09 -0.04 0.95 0.81 3ptbA1 ALA 119 H 0.07 0.58 -0.02 -0.55 8.40 8.47 3ptbA1 ALA 119 HA 0.06 0.06 0.63 -0.75 4.34 4.34 3ptbA1 ALA 119 HB3 0.08 0.04 -0.21 -0.04 1.41 1.28 3ptbA1 SER 120 H 0.07 0.08 0.01 -0.55 8.46 8.07 3ptbA1 SER 120 HA 0.12 0.25 0.54 -0.75 4.49 4.64 3ptbA1 SER 120 HB2 0.06 0.15 -0.43 -0.04 3.95 3.68 3ptbA1 SER 120 HB3 0.07 -0.14 -0.39 -0.04 3.93 3.43 3ptbA1 ILE 121 H 0.04 0.65 0.35 -0.55 8.25 8.74 3ptbA1 ILE 121 HA -0.07 0.13 0.85 -0.75 4.18 4.34 3ptbA1 ILE 121 HB -0.57 -0.04 -0.05 -0.04 1.89 1.20 3ptbA1 ILE 121 HG12 -0.57 -0.09 -0.18 -0.04 1.49 0.61 3ptbA1 ILE 121 HG13 -0.22 0.11 -0.17 -0.04 1.21 0.89 3ptbA1 ILE 121 HG23 -0.11 0.07 -0.02 -0.04 0.93 0.83 3ptbA1 ILE 121 HD13 -0.38 -0.03 -0.12 -0.04 0.88 0.31 3ptbA1 SER 122 H -0.06 0.22 0.19 -0.55 8.46 8.26 3ptbA1 SER 122 HA -0.02 0.07 0.51 -0.75 4.49 4.30 3ptbA1 SER 122 HB2 -0.03 0.07 0.17 -0.04 3.95 4.12 3ptbA1 SER 122 HB3 -0.02 0.08 0.10 -0.04 3.93 4.06 3ptbA1 LEU 123 H -0.01 0.12 0.24 -0.55 8.37 8.17 3ptbA1 LEU 123 HA 0.00 0.11 0.72 -0.75 4.35 4.43 3ptbA1 LEU 123 HB2 -0.00 -0.03 0.13 -0.04 1.64 1.69 3ptbA1 LEU 123 HB3 0.02 0.07 0.07 -0.04 1.64 1.76 3ptbA1 LEU 123 HG -0.00 0.05 0.11 -0.04 1.64 1.76 3ptbA1 LEU 123 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.87 3ptbA1 LEU 123 HD23 0.04 -0.00 0.02 -0.04 0.89 0.90 3ptbA1 PRO 124 HA -0.01 0.08 0.41 -0.51 4.44 4.41 3ptbA1 PRO 124 HB2 -0.00 0.06 -0.13 -0.04 2.28 2.16 3ptbA1 PRO 124 HB3 -0.01 0.03 0.01 -0.04 2.02 2.01 3ptbA1 PRO 124 HG2 0.04 -0.09 -0.10 -0.04 2.03 1.85 3ptbA1 PRO 124 HG3 0.03 0.20 0.04 -0.04 2.03 2.25 3ptbA1 PRO 124 HD2 0.04 0.03 0.15 -0.04 3.68 3.86 3ptbA1 PRO 124 HD3 0.02 0.30 0.28 -0.04 3.65 4.21 3ptbA1 THR 125 H -0.01 0.09 0.19 -0.55 8.28 8.00 3ptbA1 THR 125 HA -0.00 0.20 0.86 -0.75 4.39 4.69 3ptbA1 THR 125 HB -0.01 -0.01 0.00 -0.04 4.32 4.26 3ptbA1 THR 125 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 3ptbA1 SER 127 H -0.01 0.11 0.14 -0.55 8.46 8.15 3ptbA1 SER 127 HA -0.02 0.17 0.78 -0.75 4.49 4.68 3ptbA1 SER 127 HB2 -0.02 0.06 0.03 -0.04 3.95 3.98 3ptbA1 SER 127 HB3 -0.02 0.01 -0.09 -0.04 3.93 3.79 3ptbA1 CYS 128 H -0.03 0.14 0.12 -0.55 8.50 8.19 3ptbA1 CYS 128 HA -0.04 0.05 0.60 -0.75 4.58 4.44 3ptbA1 CYS 128 HB2 -0.04 -0.01 0.03 -0.04 2.97 2.91 3ptbA1 CYS 128 HB3 -0.06 0.10 -0.01 -0.04 2.97 2.96 3ptbA1 ALA 129 H -0.13 0.10 0.16 -0.55 8.40 7.98 3ptbA1 ALA 129 HA -0.08 0.13 0.56 -0.75 4.34 4.20 3ptbA1 ALA 129 HB3 -0.15 0.02 0.04 -0.04 1.41 1.28 3ptbA1 SER 130 H -0.08 0.12 0.14 -0.55 8.46 8.08 3ptbA1 SER 130 HA -0.09 0.13 0.73 -0.75 4.49 4.51 3ptbA1 SER 130 HB2 -0.05 0.02 0.02 -0.04 3.95 3.90 3ptbA1 SER 130 HB3 -0.05 0.01 0.07 -0.04 3.93 3.92 3ptbA1 ALA 132 H -0.06 0.06 0.09 -0.55 8.40 7.95 3ptbA1 ALA 132 HA -0.06 0.16 0.20 -0.75 4.34 3.88 3ptbA1 ALA 132 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.31 3ptbA1 GLY 133 H -0.05 0.86 0.30 -0.55 8.43 8.99 3ptbA1 GLY 133 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.81 3ptbA1 GLY 133 HA3 -0.03 0.11 0.59 -0.51 4.01 4.17 3ptbA1 THR 134 H -0.07 0.49 -0.23 -0.55 8.28 7.92 3ptbA1 THR 134 HA -0.04 0.03 0.57 -0.75 4.39 4.20 3ptbA1 THR 134 HB -0.10 -0.03 0.04 -0.04 4.32 4.19 3ptbA1 THR 134 HG23 -0.06 0.02 -0.10 -0.04 1.22 1.03 3ptbA1 GLN 135 H -0.03 0.11 0.23 -0.55 8.47 8.23 3ptbA1 GLN 135 HA -0.03 0.15 0.61 -0.75 4.36 4.34 3ptbA1 GLN 135 HB2 -0.01 0.04 0.13 -0.04 2.15 2.27 3ptbA1 GLN 135 HB3 -0.00 -0.03 0.12 -0.04 2.02 2.07 3ptbA1 GLN 135 HG2 0.02 0.03 -0.05 -0.04 2.40 2.36 3ptbA1 GLN 135 HG3 0.02 0.00 -0.13 -0.04 2.39 2.23 3ptbA1 GLN 135 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 3ptbA1 GLN 135 HE22 0.03 0.01 -0.05 -0.04 7.69 7.64 3ptbA1 CYS 136 H -0.02 0.57 0.36 -0.55 8.50 8.86 3ptbA1 CYS 136 HA -0.02 0.19 1.05 -0.75 4.58 5.05 3ptbA1 CYS 136 HB2 -0.06 0.02 -0.10 -0.04 2.97 2.79 3ptbA1 CYS 136 HB3 -0.04 -0.03 -0.18 -0.04 2.97 2.68 3ptbA1 LEU 137 H 0.01 0.58 0.35 -0.55 8.37 8.77 3ptbA1 LEU 137 HA 0.03 0.29 1.02 -0.75 4.35 4.94 3ptbA1 LEU 137 HB2 0.06 -0.03 0.06 -0.04 1.64 1.69 3ptbA1 LEU 137 HB3 0.07 -0.06 0.22 -0.04 1.64 1.83 3ptbA1 LEU 137 HG 0.01 0.05 -0.35 -0.04 1.64 1.31 3ptbA1 LEU 137 HD13 0.05 0.02 -0.10 -0.04 0.93 0.86 3ptbA1 LEU 137 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.83 3ptbA1 ILE 138 H -0.00 0.72 0.37 -0.55 8.25 8.79 3ptbA1 ILE 138 HA 0.01 0.43 1.02 -0.75 4.18 4.89 3ptbA1 ILE 138 HB 0.00 0.01 0.05 -0.04 1.89 1.90 3ptbA1 ILE 138 HG12 -0.18 0.01 -0.17 -0.04 1.49 1.10 3ptbA1 ILE 138 HG13 -0.08 -0.13 -0.49 -0.04 1.21 0.48 3ptbA1 ILE 138 HG23 0.08 -0.00 -0.14 -0.04 0.93 0.83 3ptbA1 ILE 138 HD13 -0.14 -0.01 -0.21 -0.04 0.88 0.48 3ptbA1 SER 139 H -0.01 0.37 0.29 -0.55 8.46 8.56 3ptbA1 SER 139 HA -0.16 0.30 0.93 -0.75 4.49 4.80 3ptbA1 SER 139 HB2 -0.30 0.01 0.13 -0.04 3.95 3.75 3ptbA1 SER 139 HB3 -0.17 -0.04 -0.09 -0.04 3.93 3.59 3ptbA1 GLY 140 H -0.33 0.61 0.40 -0.55 8.43 8.57 3ptbA1 GLY 140 HA2 -0.31 0.04 0.40 -0.51 4.01 3.62 3ptbA1 GLY 140 HA3 -0.04 0.05 0.63 -0.51 4.01 4.14 3ptbA1 TRP 141 H 0.23 0.21 0.08 -0.55 7.97 7.94 3ptbA1 TRP 141 HA -0.07 0.20 0.70 -0.75 4.62 4.70 3ptbA1 TRP 141 HB2 -0.68 -0.01 -0.00 -0.04 3.23 2.50 3ptbA1 TRP 141 HB3 -0.24 0.09 0.10 -0.04 3.23 3.13 3ptbA1 TRP 141 HD1 -0.09 0.08 -0.60 -0.04 7.22 6.57 3ptbA1 TRP 141 HE1 -0.06 0.41 0.01 -0.04 10.20 10.52 3ptbA1 TRP 141 HE3 -0.20 0.03 -0.03 -0.04 7.59 7.35 3ptbA1 TRP 141 HZ2 -0.05 0.04 -0.36 -0.04 7.44 7.04 3ptbA1 TRP 141 HZ3 -0.01 0.16 -0.40 -0.04 7.13 6.84 3ptbA1 TRP 141 HH2 -0.03 0.05 -0.20 -0.04 7.19 6.96 3ptbA1 GLY 142 H 0.10 -0.05 -0.46 -0.55 8.43 7.48 3ptbA1 GLY 142 HA2 0.28 0.03 0.36 -0.51 4.01 4.18 3ptbA1 GLY 142 HA3 0.12 -0.09 -0.01 -0.51 4.01 3.53 3ptbA1 ASN 143 H -0.22 0.43 0.12 -0.55 8.53 8.32 3ptbA1 ASN 143 HA -0.74 0.04 0.39 -0.75 4.76 3.70 3ptbA1 ASN 143 HB2 -0.52 -0.01 0.12 -0.04 2.88 2.43 3ptbA1 ASN 143 HB3 -0.16 -0.06 0.07 -0.04 2.79 2.60 3ptbA1 ASN 143 HD21 -0.02 0.49 0.17 -0.04 7.03 7.62 3ptbA1 ASN 143 HD22 -0.03 -0.11 0.04 -0.04 7.74 7.60 3ptbA1 THR 144 H -0.18 0.47 0.25 -0.55 8.28 8.27 3ptbA1 THR 144 HA -0.06 0.49 0.68 -0.75 4.39 4.74 3ptbA1 THR 144 HB -0.03 -0.11 0.20 -0.04 4.32 4.34 3ptbA1 THR 144 HG23 -0.04 0.05 -0.01 -0.04 1.22 1.18 3ptbA1 LYS 145 H -0.08 0.03 -0.20 -0.55 8.42 7.61 3ptbA1 LYS 145 HA -0.01 0.22 1.03 -0.75 4.32 4.80 3ptbA1 LYS 145 HB2 -0.02 0.02 -0.45 -0.04 1.87 1.38 3ptbA1 LYS 145 HB3 -0.00 0.12 -0.11 -0.04 1.79 1.75 3ptbA1 LYS 145 HG2 -0.02 -0.08 -0.29 -0.04 1.46 1.02 3ptbA1 LYS 145 HG3 0.00 0.00 -0.19 -0.04 1.46 1.23 3ptbA1 LYS 145 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 3ptbA1 LYS 145 HD3 -0.01 0.24 -0.09 -0.04 1.68 1.79 3ptbA1 LYS 145 HE2 -0.01 -0.02 -0.17 -0.04 2.99 2.75 3ptbA1 LYS 145 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 3ptbA1 SER 146 H 0.00 0.12 0.07 -0.55 8.46 8.11 3ptbA1 SER 146 HA 0.01 0.15 0.53 -0.75 4.49 4.43 3ptbA1 SER 146 HB2 0.02 0.11 0.06 -0.04 3.95 4.10 3ptbA1 SER 146 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 3ptbA1 SER 147 H 0.01 0.10 -0.09 -0.55 8.46 7.93 3ptbA1 SER 147 HA 0.02 0.17 0.78 -0.75 4.49 4.70 3ptbA1 SER 147 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 3ptbA1 SER 147 HB3 0.01 0.00 0.10 -0.04 3.93 4.00 3ptbA1 GLY 148 H 0.02 0.12 0.02 -0.55 8.43 8.04 3ptbA1 GLY 148 HA2 0.03 0.00 0.22 -0.51 4.01 3.75 3ptbA1 GLY 148 HA3 0.02 0.13 0.37 -0.51 4.01 4.02 3ptbA1 THR 149 H 0.04 0.22 0.12 -0.55 8.28 8.11 3ptbA1 THR 149 HA 0.02 0.09 0.74 -0.75 4.39 4.49 3ptbA1 THR 149 HB 0.10 -0.02 0.10 -0.04 4.32 4.46 3ptbA1 THR 149 HG23 0.34 -0.00 -0.10 -0.04 1.22 1.41 3ptbA1 SER 150 H -0.09 0.16 -0.03 -0.55 8.46 7.95 3ptbA1 SER 150 HA 0.11 0.09 0.35 -0.75 4.49 4.29 3ptbA1 SER 150 HB2 0.03 0.11 0.00 -0.04 3.95 4.05 3ptbA1 SER 150 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.83 3ptbA1 TYR 151 H 0.28 0.15 0.05 -0.55 8.29 8.22 3ptbA1 TYR 151 HA 0.07 0.28 0.68 -0.75 4.56 4.84 3ptbA1 TYR 151 HB2 0.05 -0.09 0.11 -0.04 3.06 3.09 3ptbA1 TYR 151 HB3 0.08 0.19 0.03 -0.04 2.98 3.23 3ptbA1 TYR 151 HD2 0.09 0.09 -0.06 -0.04 7.15 7.23 3ptbA1 TYR 151 HE2 0.10 -0.02 -0.06 -0.04 6.85 6.83 3ptbA1 PRO 152 HA 0.09 -0.00 0.59 -0.51 4.44 4.60 3ptbA1 PRO 152 HB2 0.11 0.08 -0.08 -0.04 2.28 2.35 3ptbA1 PRO 152 HB3 0.04 -0.02 0.05 -0.04 2.02 2.05 3ptbA1 PRO 152 HG2 0.14 -0.03 -0.01 -0.04 2.03 2.08 3ptbA1 PRO 152 HG3 0.02 0.14 -0.01 -0.04 2.03 2.13 3ptbA1 PRO 152 HD2 0.20 0.29 0.08 -0.04 3.68 4.20 3ptbA1 PRO 152 HD3 -0.01 0.25 0.15 -0.04 3.65 3.99 3ptbA1 ASP 153 H 0.10 0.07 0.14 -0.55 8.40 8.16 3ptbA1 ASP 153 HA 0.10 0.27 0.89 -0.75 4.63 5.14 3ptbA1 ASP 153 HB2 0.06 -0.00 0.09 -0.04 2.71 2.82 3ptbA1 ASP 153 HB3 0.04 -0.17 0.10 -0.04 2.70 2.62 3ptbA1 VAL 154 H 0.14 0.05 -0.00 -0.55 8.24 7.88 3ptbA1 VAL 154 HA 0.33 0.31 0.60 -0.75 4.13 4.60 3ptbA1 VAL 154 HB 0.06 -0.04 -0.01 -0.04 2.12 2.10 3ptbA1 VAL 154 HG13 0.09 -0.03 -0.16 -0.04 0.97 0.83 3ptbA1 VAL 154 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 3ptbA1 LEU 155 H 0.03 0.01 0.07 -0.55 8.37 7.93 3ptbA1 LEU 155 HA -1.03 0.15 0.24 -0.75 4.35 2.96 3ptbA1 LEU 155 HB2 -0.57 0.09 0.08 -0.04 1.64 1.19 3ptbA1 LEU 155 HB3 -0.30 -0.12 0.08 -0.04 1.64 1.25 3ptbA1 LEU 155 HG -0.56 0.11 -0.13 -0.04 1.64 1.02 3ptbA1 LEU 155 HD13 -1.77 0.02 -0.12 -0.04 0.93 -0.99 3ptbA1 LEU 155 HD23 -0.41 0.00 -0.03 -0.04 0.89 0.41 3ptbA1 LYS 156 H -0.44 0.52 0.34 -0.55 8.42 8.29 3ptbA1 LYS 156 HA -0.24 0.10 1.07 -0.75 4.32 4.50 3ptbA1 LYS 156 HB2 -0.16 0.21 0.20 -0.04 1.87 2.07 3ptbA1 LYS 156 HB3 -0.16 -0.01 -0.01 -0.04 1.79 1.58 3ptbA1 LYS 156 HG2 -0.07 0.12 -0.08 -0.04 1.46 1.39 3ptbA1 LYS 156 HG3 -0.10 -0.06 -0.24 -0.04 1.46 1.03 3ptbA1 LYS 156 HD2 -0.09 -0.04 -0.38 -0.04 1.69 1.14 3ptbA1 LYS 156 HD3 -0.04 0.12 -0.10 -0.04 1.68 1.61 3ptbA1 LYS 156 HE2 -0.01 0.06 -0.09 -0.04 2.99 2.90 3ptbA1 LYS 156 HE3 -0.02 -0.06 -0.19 -0.04 2.99 2.68 3ptbA1 CYS 157 H -0.47 0.81 0.42 -0.55 8.50 8.71 3ptbA1 CYS 157 HA -0.27 0.33 1.01 -0.75 4.58 4.89 3ptbA1 CYS 157 HB2 -1.25 0.01 -0.06 -0.04 2.97 1.64 3ptbA1 CYS 157 HB3 -0.57 -0.04 -0.09 -0.04 2.97 2.23 3ptbA1 LEU 158 H -0.10 0.48 0.32 -0.55 8.37 8.51 3ptbA1 LEU 158 HA 0.12 0.10 0.70 -0.75 4.35 4.51 3ptbA1 LEU 158 HB2 0.01 0.07 -0.34 -0.04 1.64 1.34 3ptbA1 LEU 158 HB3 0.02 -0.06 -0.11 -0.04 1.64 1.45 3ptbA1 LEU 158 HG 0.13 -0.03 -0.55 -0.04 1.64 1.15 3ptbA1 LEU 158 HD13 0.15 0.01 -0.05 -0.04 0.93 1.01 3ptbA1 LEU 158 HD23 0.13 0.00 -0.30 -0.04 0.89 0.68 3ptbA1 LYS 159 H 0.23 0.18 0.15 -0.55 8.42 8.42 3ptbA1 LYS 159 HA 0.08 0.41 1.09 -0.75 4.32 5.14 3ptbA1 LYS 159 HB2 0.12 -0.01 0.17 -0.04 1.87 2.11 3ptbA1 LYS 159 HB3 0.08 -0.02 0.05 -0.04 1.79 1.87 3ptbA1 LYS 159 HG2 0.11 0.03 -0.09 -0.04 1.46 1.46 3ptbA1 LYS 159 HG3 0.23 -0.06 -0.08 -0.04 1.46 1.51 3ptbA1 LYS 159 HD2 0.03 0.01 -0.01 -0.04 1.69 1.67 3ptbA1 LYS 159 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.63 3ptbA1 LYS 159 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.92 3ptbA1 LYS 159 HE3 0.07 -0.00 -0.06 -0.04 2.99 2.96 3ptbA1 ALA 160 H 0.02 0.63 0.37 -0.55 8.40 8.88 3ptbA1 ALA 160 HA -0.02 0.18 0.57 -0.75 4.34 4.32 3ptbA1 ALA 160 HB3 -0.06 -0.00 -0.10 -0.04 1.41 1.20 3ptbA1 PRO 161 HA -0.07 0.27 0.71 -0.51 4.44 4.83 3ptbA1 PRO 161 HB2 -0.09 0.03 -0.23 -0.04 2.28 1.94 3ptbA1 PRO 161 HB3 -0.06 0.07 -0.03 -0.04 2.02 1.95 3ptbA1 PRO 161 HG2 -0.29 0.11 0.10 -0.04 2.03 1.92 3ptbA1 PRO 161 HG3 -0.12 0.03 0.05 -0.04 2.03 1.95 3ptbA1 PRO 161 HD2 -0.76 0.11 0.25 -0.04 3.68 3.24 3ptbA1 PRO 161 HD3 -0.23 0.16 0.11 -0.04 3.65 3.66 3ptbA1 ILE 162 H -0.08 0.69 0.20 -0.55 8.25 8.50 3ptbA1 ILE 162 HA 0.02 0.14 0.82 -0.75 4.18 4.40 3ptbA1 ILE 162 HB -0.13 -0.06 0.02 -0.04 1.89 1.68 3ptbA1 ILE 162 HG12 -0.26 -0.00 -0.16 -0.04 1.49 1.03 3ptbA1 ILE 162 HG13 -0.14 0.09 -0.06 -0.04 1.21 1.05 3ptbA1 ILE 162 HG23 -0.15 0.03 -0.24 -0.04 0.93 0.52 3ptbA1 ILE 162 HD13 -0.38 0.01 -0.21 -0.04 0.88 0.26 3ptbA1 LEU 163 H 0.05 0.55 0.25 -0.55 8.37 8.68 3ptbA1 LEU 163 HA -0.02 0.05 0.65 -0.75 4.35 4.28 3ptbA1 LEU 163 HB2 0.05 0.03 -0.14 -0.04 1.64 1.54 3ptbA1 LEU 163 HB3 0.01 -0.07 -0.01 -0.04 1.64 1.53 3ptbA1 LEU 163 HG -0.02 0.03 -0.11 -0.04 1.64 1.50 3ptbA1 LEU 163 HD13 -0.00 -0.00 -0.35 -0.04 0.93 0.53 3ptbA1 LEU 163 HD23 -0.06 0.05 -0.10 -0.04 0.89 0.74 3ptbA1 SER 164 H 0.00 0.13 0.16 -0.55 8.46 8.20 3ptbA1 SER 164 HA 0.00 0.13 0.60 -0.75 4.49 4.47 3ptbA1 SER 164 HB2 0.01 -0.05 0.16 -0.04 3.95 4.03 3ptbA1 SER 164 HB3 -0.00 0.14 0.17 -0.04 3.93 4.20 3ptbA1 ASP 165 H 0.02 0.20 0.23 -0.55 8.40 8.30 3ptbA1 ASP 165 HA 0.06 0.14 0.55 -0.75 4.63 4.62 3ptbA1 ASP 165 HB2 0.04 0.11 0.18 -0.04 2.71 2.99 3ptbA1 ASP 165 HB3 0.02 -0.04 0.19 -0.04 2.70 2.84 3ptbA1 SER 166 H 0.02 0.06 -0.18 -0.55 8.46 7.81 3ptbA1 SER 166 HA 0.02 0.13 0.31 -0.75 4.49 4.21 3ptbA1 SER 166 HB2 0.01 -0.06 0.05 -0.04 3.95 3.91 3ptbA1 SER 166 HB3 0.01 0.10 -0.01 -0.04 3.93 3.99 3ptbA1 SER 167 H 0.02 0.02 -0.23 -0.55 8.46 7.72 3ptbA1 SER 167 HA 0.01 0.12 0.36 -0.75 4.49 4.22 3ptbA1 SER 167 HB2 0.00 0.05 0.03 -0.04 3.95 4.00 3ptbA1 SER 167 HB3 0.01 -0.04 0.09 -0.04 3.93 3.94 3ptbA1 CYS 168 H 0.04 0.33 -0.50 -0.55 8.50 7.83 3ptbA1 CYS 168 HA 0.07 0.08 0.14 -0.75 4.58 4.12 3ptbA1 CYS 168 HB2 0.07 0.02 -0.01 -0.04 2.97 3.01 3ptbA1 CYS 168 HB3 0.07 0.09 0.13 -0.04 2.97 3.23 3ptbA1 LYS 169 H 0.06 0.54 -0.11 -0.55 8.42 8.35 3ptbA1 LYS 169 HA 0.11 0.09 0.34 -0.75 4.32 4.11 3ptbA1 LYS 169 HB2 0.05 0.04 0.12 -0.04 1.87 2.04 3ptbA1 LYS 169 HB3 0.06 -0.06 0.11 -0.04 1.79 1.86 3ptbA1 LYS 169 HG2 0.09 -0.04 0.01 -0.04 1.46 1.48 3ptbA1 LYS 169 HG3 0.07 0.04 0.03 -0.04 1.46 1.55 3ptbA1 LYS 169 HD2 0.05 -0.06 -0.04 -0.04 1.69 1.60 3ptbA1 LYS 169 HD3 0.05 -0.02 0.01 -0.04 1.68 1.68 3ptbA1 LYS 169 HE2 0.06 0.23 -0.15 -0.04 2.99 3.10 3ptbA1 LYS 169 HE3 0.06 -0.00 -0.10 -0.04 2.99 2.91 3ptbA1 SER 170 H 0.03 0.30 -0.45 -0.55 8.46 7.80 3ptbA1 SER 170 HA 0.02 0.04 0.19 -0.75 4.49 3.99 3ptbA1 SER 170 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.94 3ptbA1 SER 170 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 3ptbA1 ALA 171 H -0.01 0.28 -0.35 -0.55 8.40 7.77 3ptbA1 ALA 171 HA -0.16 0.07 0.50 -0.75 4.34 4.00 3ptbA1 ALA 171 HB3 -0.31 0.01 0.09 -0.04 1.41 1.16 3ptbA1 TYR 172 H 0.10 0.25 -0.40 -0.55 8.29 7.70 3ptbA1 TYR 172 HA 0.09 0.21 0.84 -0.75 4.56 4.95 3ptbA1 TYR 172 HB2 0.09 -0.03 0.04 -0.04 3.06 3.12 3ptbA1 TYR 172 HB3 0.26 -0.07 0.02 -0.04 2.98 3.15 3ptbA1 TYR 172 HD2 0.07 0.03 -0.07 -0.04 7.15 7.13 3ptbA1 TYR 172 HE2 -0.03 -0.00 -0.10 -0.04 6.85 6.67 3ptbA1 PRO 173 HA 0.08 0.05 0.57 -0.51 4.44 4.63 3ptbA1 PRO 173 HB2 0.05 -0.03 0.00 -0.04 2.28 2.26 3ptbA1 PRO 173 HB3 0.04 -0.02 0.10 -0.04 2.02 2.11 3ptbA1 PRO 173 HG2 0.04 -0.03 0.05 -0.04 2.03 2.05 3ptbA1 PRO 173 HG3 0.02 0.08 0.04 -0.04 2.03 2.13 3ptbA1 PRO 173 HD2 0.06 0.11 0.05 -0.04 3.68 3.86 3ptbA1 PRO 173 HD3 0.02 0.28 -0.54 -0.04 3.65 3.37 3ptbA1 GLY 174 H 0.07 0.10 0.25 -0.55 8.43 8.30 3ptbA1 GLY 174 HA2 0.05 -0.03 0.36 -0.51 4.01 3.88 3ptbA1 GLY 174 HA3 0.05 0.09 0.33 -0.51 4.01 3.96 3ptbA1 GLN 175 H 0.15 0.46 -0.20 -0.55 8.47 8.33 3ptbA1 GLN 175 HA 0.05 0.19 0.92 -0.75 4.36 4.77 3ptbA1 GLN 175 HB2 0.35 0.11 -0.10 -0.04 2.15 2.46 3ptbA1 GLN 175 HB3 0.21 -0.05 -0.04 -0.04 2.02 2.10 3ptbA1 GLN 175 HG2 -0.02 -0.03 -0.10 -0.04 2.40 2.21 3ptbA1 GLN 175 HG3 0.09 0.03 -0.46 -0.04 2.39 2.00 3ptbA1 GLN 175 HE21 0.26 -0.03 -0.04 -0.04 6.97 7.12 3ptbA1 GLN 175 HE22 0.18 0.45 -0.24 -0.04 7.69 8.04 3ptbA1 ILE 176 H 0.14 0.09 0.07 -0.55 8.25 8.00 3ptbA1 ILE 176 HA 0.19 0.16 0.93 -0.75 4.18 4.70 3ptbA1 ILE 176 HB 0.11 -0.06 0.06 -0.04 1.89 1.96 3ptbA1 ILE 176 HG12 0.21 0.14 -0.03 -0.04 1.49 1.76 3ptbA1 ILE 176 HG13 0.14 -0.03 -0.31 -0.04 1.21 0.97 3ptbA1 ILE 176 HG23 0.08 -0.02 -0.16 -0.04 0.93 0.79 3ptbA1 ILE 176 HD13 0.01 0.02 -0.22 -0.04 0.88 0.64 3ptbA1 THR 177 H 0.12 0.13 0.10 -0.55 8.28 8.08 3ptbA1 THR 177 HA 0.05 0.26 0.85 -0.75 4.39 4.80 3ptbA1 THR 177 HB 0.04 -0.06 0.14 -0.04 4.32 4.40 3ptbA1 THR 177 HG23 0.04 0.06 -0.10 -0.04 1.22 1.18 3ptbA1 SER 178 H 0.03 0.18 0.15 -0.55 8.46 8.28 3ptbA1 SER 178 HA 0.04 0.12 0.44 -0.75 4.49 4.34 3ptbA1 SER 178 HB2 0.00 0.04 0.08 -0.04 3.95 4.03 3ptbA1 SER 178 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 3ptbA1 ASN 179 H 0.06 -0.01 -0.43 -0.55 8.53 7.61 3ptbA1 ASN 179 HA 0.07 0.22 0.82 -0.75 4.76 5.11 3ptbA1 ASN 179 HB2 0.11 -0.05 0.09 -0.04 2.88 2.99 3ptbA1 ASN 179 HB3 0.24 -0.04 0.22 -0.04 2.79 3.17 3ptbA1 ASN 179 HD21 -0.02 0.08 -0.02 -0.04 7.03 7.02 3ptbA1 ASN 179 HD22 0.03 -0.04 0.01 -0.04 7.74 7.70 3ptbA1 MET 180 H 0.10 0.48 -0.22 -0.55 8.47 8.29 3ptbA1 MET 180 HA 0.07 0.32 1.19 -0.75 4.52 5.35 3ptbA1 MET 180 HB2 0.08 0.01 -0.05 -0.04 2.15 2.14 3ptbA1 MET 180 HB3 -0.03 0.03 -0.07 -0.04 2.03 1.92 3ptbA1 MET 180 HG2 0.16 0.08 -0.16 -0.04 2.63 2.66 3ptbA1 MET 180 HG3 0.13 -0.27 -0.32 -0.04 2.56 2.06 3ptbA1 MET 180 HE3 0.15 0.07 -0.16 -0.04 2.10 2.12 3ptbA1 PHE 181 H -0.19 0.63 0.33 -0.55 8.34 8.55 3ptbA1 PHE 181 HA 0.02 0.16 0.83 -0.75 4.62 4.88 3ptbA1 PHE 181 HB2 0.02 0.04 0.05 -0.04 3.15 3.22 3ptbA1 PHE 181 HB3 0.03 0.03 -0.22 -0.04 3.06 2.86 3ptbA1 PHE 181 HD2 0.04 0.07 -0.37 -0.04 7.28 6.97 3ptbA1 PHE 181 HE2 -0.08 0.13 -0.19 -0.04 7.38 7.20 3ptbA1 PHE 181 HZ -0.10 -0.07 -0.31 -0.04 7.32 6.81 3ptbA1 CYS 182 H 0.20 0.16 0.13 -0.55 8.50 8.45 3ptbA1 CYS 182 HA 0.03 0.37 0.99 -0.75 4.58 5.22 3ptbA1 CYS 182 HB2 0.08 -0.11 -0.08 -0.04 2.97 2.82 3ptbA1 CYS 182 HB3 0.07 0.05 -0.15 -0.04 2.97 2.89 3ptbA1 ALA 183 H 0.22 0.68 0.22 -0.55 8.40 8.97 3ptbA1 ALA 183 HA 0.05 0.09 0.80 -0.75 4.34 4.53 3ptbA1 ALA 183 HB3 -0.03 0.01 -0.27 -0.04 1.41 1.08 3ptbA1 GLY 184 H -0.18 0.61 0.24 -0.55 8.43 8.56 3ptbA1 GLY 184 HA2 -0.25 0.04 0.28 -0.51 4.01 3.58 3ptbA1 GLY 184 HA3 -0.01 0.13 1.05 -0.51 4.01 4.67 3ptbA1 TYR 184 H 0.10 0.30 0.15 -0.55 8.29 8.30 3ptbA1 TYR 184 HA 0.02 0.13 0.93 -0.75 4.56 4.89 3ptbA1 TYR 184 HB2 0.02 0.10 0.13 -0.04 3.06 3.27 3ptbA1 TYR 184 HB3 0.01 -0.05 0.04 -0.04 2.98 2.94 3ptbA1 TYR 184 HD2 0.02 0.03 0.01 -0.04 7.15 7.18 3ptbA1 TYR 184 HE2 0.02 0.04 0.01 -0.04 6.85 6.88 3ptbA1 LEU 185 H 0.07 0.21 0.14 -0.55 8.37 8.24 3ptbA1 LEU 185 HA 0.02 0.10 0.34 -0.75 4.35 4.06 3ptbA1 LEU 185 HB2 0.03 0.01 0.11 -0.04 1.64 1.76 3ptbA1 LEU 185 HB3 0.01 0.06 0.10 -0.04 1.64 1.77 3ptbA1 LEU 185 HG 0.01 -0.06 -0.00 -0.04 1.64 1.55 3ptbA1 LEU 185 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 3ptbA1 LEU 185 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 3ptbA1 GLU 186 H 0.10 0.04 -0.29 -0.55 8.60 7.91 3ptbA1 GLU 186 HA 0.03 0.06 0.37 -0.75 4.29 3.99 3ptbA1 GLU 186 HB2 0.03 -0.03 0.07 -0.04 2.09 2.12 3ptbA1 GLU 186 HB3 0.07 -0.05 0.08 -0.04 1.99 2.04 3ptbA1 GLU 186 HG2 0.01 0.11 -0.11 -0.04 2.34 2.31 3ptbA1 GLU 186 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 3ptbA1 GLY 187 H 0.09 0.35 -0.58 -0.55 8.43 7.74 3ptbA1 GLY 187 HA2 0.07 0.07 -0.05 -0.51 4.01 3.59 3ptbA1 GLY 187 HA3 0.03 0.11 0.30 -0.51 4.01 3.95 3ptbA1 GLY 188 H 0.03 0.71 0.19 -0.55 8.43 8.81 3ptbA1 GLY 188 HA2 0.00 -0.01 0.37 -0.51 4.01 3.86 3ptbA1 GLY 188 HA3 -0.02 0.12 0.48 -0.51 4.01 4.08 3ptbA1 LYS 188 H 0.07 0.12 -0.65 -0.55 8.42 7.41 3ptbA1 LYS 188 HA 0.04 0.43 0.73 -0.75 4.32 4.77 3ptbA1 LYS 188 HB2 0.02 -0.13 0.06 -0.04 1.87 1.78 3ptbA1 LYS 188 HB3 0.10 0.03 0.02 -0.04 1.79 1.90 3ptbA1 LYS 188 HG2 -0.05 0.21 0.08 -0.04 1.46 1.66 3ptbA1 LYS 188 HG3 -0.15 -0.09 -0.31 -0.04 1.46 0.86 3ptbA1 LYS 188 HD2 -0.63 -0.11 0.01 -0.04 1.69 0.91 3ptbA1 LYS 188 HD3 -0.12 0.05 0.07 -0.04 1.68 1.63 3ptbA1 LYS 188 HE2 -0.08 0.14 0.08 -0.04 2.99 3.09 3ptbA1 LYS 188 HE3 -0.17 -0.07 0.00 -0.04 2.99 2.71 3ptbA1 ASP 189 H 0.07 0.63 0.18 -0.55 8.40 8.73 3ptbA1 ASP 189 HA 0.13 0.02 0.50 -0.75 4.63 4.53 3ptbA1 ASP 189 HB2 0.08 -0.05 -0.37 -0.04 2.71 2.33 3ptbA1 ASP 189 HB3 0.06 0.08 -0.25 -0.04 2.70 2.55 3ptbA1 SER 190 H 0.13 0.07 0.07 -0.55 8.46 8.18 3ptbA1 SER 190 HA 0.05 0.23 0.66 -0.75 4.49 4.68 3ptbA1 SER 190 HB2 0.09 -0.04 0.03 -0.04 3.95 3.98 3ptbA1 SER 190 HB3 0.14 0.02 -0.06 -0.04 3.93 3.99 3ptbA1 CYS 191 H 0.06 0.17 0.07 -0.55 8.50 8.25 3ptbA1 CYS 191 HA 0.04 0.15 0.53 -0.75 4.58 4.55 3ptbA1 CYS 191 HB2 0.01 0.05 -0.67 -0.04 2.97 2.32 3ptbA1 CYS 191 HB3 -0.01 0.23 -0.18 -0.04 2.97 2.97 3ptbA1 GLN 192 H 0.06 0.20 0.08 -0.55 8.47 8.26 3ptbA1 GLN 192 HA 0.15 0.03 0.40 -0.75 4.36 4.18 3ptbA1 GLN 192 HB2 0.14 -0.01 0.16 -0.04 2.15 2.40 3ptbA1 GLN 192 HB3 0.20 0.07 0.07 -0.04 2.02 2.32 3ptbA1 GLN 192 HG2 0.11 0.04 0.05 -0.04 2.40 2.56 3ptbA1 GLN 192 HG3 0.10 0.02 0.06 -0.04 2.39 2.53 3ptbA1 GLN 192 HE21 0.05 0.06 -0.00 -0.04 6.97 7.04 3ptbA1 GLN 192 HE22 0.08 -0.02 0.04 -0.04 7.69 7.75 3ptbA1 GLY 193 H 0.21 0.14 0.25 -0.55 8.43 8.49 3ptbA1 GLY 193 HA2 0.28 0.18 0.29 -0.51 4.01 4.25 3ptbA1 GLY 193 HA3 0.41 0.17 0.55 -0.51 4.01 4.64 3ptbA1 ASP 194 H 0.16 0.65 -0.26 -0.55 8.40 8.40 3ptbA1 ASP 194 HA 0.18 0.06 0.82 -0.75 4.63 4.94 3ptbA1 ASP 194 HB2 0.10 0.09 0.06 -0.04 2.71 2.92 3ptbA1 ASP 194 HB3 0.09 -0.01 0.01 -0.04 2.70 2.75 3ptbA1 SER 195 H 0.16 -0.04 -0.04 -0.55 8.46 8.00 3ptbA1 SER 195 HA 0.13 0.06 0.33 -0.75 4.49 4.26 3ptbA1 SER 195 HB2 0.17 0.00 0.10 -0.04 3.95 4.18 3ptbA1 SER 195 HB3 -0.00 0.04 -0.06 -0.04 3.93 3.86 3ptbA1 GLY 196 H 0.06 0.75 0.31 -0.55 8.43 9.00 3ptbA1 GLY 196 HA2 -0.01 -0.13 0.37 -0.51 4.01 3.74 3ptbA1 GLY 196 HA3 -0.03 0.24 0.76 -0.51 4.01 4.48 3ptbA1 GLY 197 H 0.09 0.33 -0.16 -0.55 8.43 8.15 3ptbA1 GLY 197 HA2 0.10 0.07 0.17 -0.51 4.01 3.84 3ptbA1 GLY 197 HA3 0.10 0.19 0.43 -0.51 4.01 4.22 3ptbA1 PRO 198 HA 0.09 0.19 0.45 -0.51 4.44 4.67 3ptbA1 PRO 198 HB2 0.19 -0.01 -0.25 -0.04 2.28 2.17 3ptbA1 PRO 198 HB3 0.15 0.02 -0.02 -0.04 2.02 2.13 3ptbA1 PRO 198 HG2 0.21 -0.02 0.08 -0.04 2.03 2.25 3ptbA1 PRO 198 HG3 0.32 0.06 0.04 -0.04 2.03 2.42 3ptbA1 PRO 198 HD2 0.06 0.22 0.31 -0.04 3.68 4.23 3ptbA1 PRO 198 HD3 0.12 0.19 0.24 -0.04 3.65 4.16 3ptbA1 VAL 199 H 0.06 0.48 0.22 -0.55 8.24 8.46 3ptbA1 VAL 199 HA -0.01 0.29 0.80 -0.75 4.13 4.46 3ptbA1 VAL 199 HB 0.09 -0.18 0.08 -0.04 2.12 2.07 3ptbA1 VAL 199 HG13 -0.08 0.00 -0.27 -0.04 0.97 0.58 3ptbA1 VAL 199 HG23 -0.24 0.02 -0.42 -0.04 0.95 0.26 3ptbA1 VAL 200 H 0.01 0.65 0.23 -0.55 8.24 8.58 3ptbA1 VAL 200 HA -0.05 0.25 1.10 -0.75 4.13 4.67 3ptbA1 VAL 200 HB 0.04 0.04 0.13 -0.04 2.12 2.29 3ptbA1 VAL 200 HG13 -0.06 -0.02 -0.27 -0.04 0.97 0.58 3ptbA1 VAL 200 HG23 -0.30 0.00 -0.23 -0.04 0.95 0.37 3ptbA1 CYS 201 H -0.04 0.71 0.34 -0.55 8.50 8.96 3ptbA1 CYS 201 HA -0.03 0.22 1.05 -0.75 4.58 5.06 3ptbA1 CYS 201 HB2 -0.07 -0.01 0.05 -0.04 2.97 2.90 3ptbA1 CYS 201 HB3 -0.06 0.09 0.00 -0.04 2.97 2.96 3ptbA1 SER 202 H -0.02 0.25 0.18 -0.55 8.46 8.33 3ptbA1 SER 202 HA -0.01 0.06 0.30 -0.75 4.49 4.09 3ptbA1 SER 202 HB2 -0.03 0.11 -0.12 -0.04 3.95 3.86 3ptbA1 SER 202 HB3 -0.02 0.03 0.16 -0.04 3.93 4.06 3ptbA1 GLY 203 H -0.02 0.03 -0.39 -0.55 8.43 7.51 3ptbA1 GLY 203 HA2 -0.02 0.00 0.24 -0.51 4.01 3.72 3ptbA1 GLY 203 HA3 -0.02 0.11 0.36 -0.51 4.01 3.96 3ptbA1 LYS 204 H -0.05 0.36 -0.32 -0.55 8.42 7.86 3ptbA1 LYS 204 HA -0.06 0.29 0.87 -0.75 4.32 4.66 3ptbA1 LYS 204 HB2 -0.04 0.05 -0.02 -0.04 1.87 1.83 3ptbA1 LYS 204 HB3 -0.03 -0.03 -0.18 -0.04 1.79 1.51 3ptbA1 LYS 204 HG2 -0.02 -0.13 -0.10 -0.04 1.46 1.16 3ptbA1 LYS 204 HG3 -0.03 0.08 -0.12 -0.04 1.46 1.35 3ptbA1 LYS 204 HD2 -0.03 0.01 -0.47 -0.04 1.69 1.16 3ptbA1 LYS 204 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.50 3ptbA1 LYS 204 HE2 -0.02 -0.08 -0.02 -0.04 2.99 2.83 3ptbA1 LYS 204 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 3ptbA1 LEU 209 H -0.07 0.87 0.20 -0.55 8.37 8.83 3ptbA1 LEU 209 HA -0.07 0.04 0.68 -0.75 4.35 4.25 3ptbA1 LEU 209 HB2 -0.09 0.03 -0.01 -0.04 1.64 1.53 3ptbA1 LEU 209 HB3 -0.01 -0.02 0.16 -0.04 1.64 1.73 3ptbA1 LEU 209 HG 0.05 -0.05 -0.24 -0.04 1.64 1.36 3ptbA1 LEU 209 HD13 -0.00 0.04 -0.01 -0.04 0.93 0.91 3ptbA1 LEU 209 HD23 0.04 0.00 -0.08 -0.04 0.89 0.81 3ptbA1 GLN 210 H 0.01 0.51 0.53 -0.55 8.47 8.97 3ptbA1 GLN 210 HA 0.05 0.16 1.08 -0.75 4.36 4.90 3ptbA1 GLN 210 HB2 -0.03 0.04 0.03 -0.04 2.15 2.15 3ptbA1 GLN 210 HB3 -0.10 -0.10 0.09 -0.04 2.02 1.87 3ptbA1 GLN 210 HG2 -0.03 0.08 -0.24 -0.04 2.40 2.17 3ptbA1 GLN 210 HG3 -0.08 -0.02 0.01 -0.04 2.39 2.25 3ptbA1 GLN 210 HE21 -0.05 0.24 0.02 -0.04 6.97 7.14 3ptbA1 GLN 210 HE22 -0.04 0.04 -0.06 -0.04 7.69 7.59 3ptbA1 GLY 211 H 0.12 0.44 0.31 -0.55 8.43 8.75 3ptbA1 GLY 211 HA2 0.30 0.44 1.09 -0.51 4.01 5.33 3ptbA1 GLY 211 HA3 0.29 -0.03 0.17 -0.51 4.01 3.92 3ptbA1 ILE 212 H 0.11 0.29 0.25 -0.55 8.25 8.35 3ptbA1 ILE 212 HA 0.12 0.47 0.85 -0.75 4.18 4.86 3ptbA1 ILE 212 HB 0.06 -0.10 0.07 -0.04 1.89 1.87 3ptbA1 ILE 212 HG12 0.09 0.14 -0.25 -0.04 1.49 1.42 3ptbA1 ILE 212 HG13 0.10 -0.16 -0.50 -0.04 1.21 0.61 3ptbA1 ILE 212 HG23 0.05 0.10 -0.31 -0.04 0.93 0.73 3ptbA1 ILE 212 HD13 0.05 0.01 -0.12 -0.04 0.88 0.79 3ptbA1 VAL 213 H 0.15 0.62 0.05 -0.55 8.24 8.51 3ptbA1 VAL 213 HA 0.04 0.05 0.42 -0.75 4.13 3.89 3ptbA1 VAL 213 HB 0.11 -0.16 0.17 -0.04 2.12 2.19 3ptbA1 VAL 213 HG13 0.05 -0.01 -0.29 -0.04 0.97 0.68 3ptbA1 VAL 213 HG23 0.22 0.08 -0.12 -0.04 0.95 1.09 3ptbA1 SER 214 H -0.33 0.39 0.39 -0.55 8.46 8.36 3ptbA1 SER 214 HA 0.26 0.07 0.97 -0.75 4.49 5.04 3ptbA1 SER 214 HB2 0.06 -0.07 0.05 -0.04 3.95 3.94 3ptbA1 SER 214 HB3 -0.11 0.12 0.03 -0.04 3.93 3.92 3ptbA1 TRP 215 H -0.36 0.54 0.36 -0.55 7.97 7.96 3ptbA1 TRP 215 HA -0.13 0.11 0.57 -0.75 4.62 4.41 3ptbA1 TRP 215 HB2 -0.16 0.01 0.14 -0.04 3.23 3.17 3ptbA1 TRP 215 HB3 -0.18 0.10 -0.21 -0.04 3.23 2.90 3ptbA1 TRP 215 HD1 -0.12 -0.08 -0.16 -0.04 7.22 6.81 3ptbA1 TRP 215 HE1 -0.14 -0.02 -0.10 -0.04 10.20 9.90 3ptbA1 TRP 215 HE3 -0.22 0.01 -0.17 -0.04 7.59 7.17 3ptbA1 TRP 215 HZ2 -0.20 0.08 -0.14 -0.04 7.44 7.14 3ptbA1 TRP 215 HZ3 -0.41 0.01 -0.15 -0.04 7.13 6.53 3ptbA1 TRP 215 HH2 -0.42 0.00 -0.13 -0.04 7.19 6.60 3ptbA1 GLY 216 H 0.31 0.39 0.23 -0.55 8.43 8.82 3ptbA1 GLY 216 HA2 -0.28 0.09 0.22 -0.51 4.01 3.54 3ptbA1 GLY 216 HA3 -0.05 0.13 0.42 -0.51 4.01 3.99 3ptbA1 SER 217 H 0.31 0.24 0.01 -0.55 8.46 8.47 3ptbA1 SER 217 HA 0.20 0.08 0.85 -0.75 4.49 4.87 3ptbA1 SER 217 HB2 0.38 0.01 0.06 -0.04 3.95 4.37 3ptbA1 SER 217 HB3 0.24 0.05 0.15 -0.04 3.93 4.33 3ptbA1 GLY 219 H 0.09 0.11 0.10 -0.55 8.43 8.19 3ptbA1 GLY 219 HA2 0.06 -0.00 0.36 -0.51 4.01 3.92 3ptbA1 GLY 219 HA3 0.06 0.09 0.43 -0.51 4.01 4.07 3ptbA1 CYS 220 H 0.04 0.27 0.18 -0.55 8.50 8.44 3ptbA1 CYS 220 HA 0.04 0.23 0.89 -0.75 4.58 4.99 3ptbA1 CYS 220 HB2 0.02 0.01 -0.09 -0.04 2.97 2.88 3ptbA1 CYS 220 HB3 0.03 0.12 -0.21 -0.04 2.97 2.87 3ptbA1 ALA 221 H 0.05 0.23 0.01 -0.55 8.40 8.15 3ptbA1 ALA 221 HA 0.06 0.06 0.11 -0.75 4.34 3.81 3ptbA1 ALA 221 HB3 0.03 0.00 -0.23 -0.04 1.41 1.18 3ptbA1 GLN 221 H 0.04 0.12 -0.56 -0.55 8.47 7.53 3ptbA1 GLN 221 HA 0.02 0.04 0.62 -0.75 4.36 4.29 3ptbA1 GLN 221 HB2 0.04 0.13 -0.01 -0.04 2.15 2.26 3ptbA1 GLN 221 HB3 0.02 0.10 -0.06 -0.04 2.02 2.04 3ptbA1 GLN 221 HG2 0.03 -0.01 -0.01 -0.04 2.40 2.37 3ptbA1 GLN 221 HG3 0.02 -0.03 0.01 -0.04 2.39 2.36 3ptbA1 GLN 221 HE21 0.02 0.12 0.08 -0.04 6.97 7.15 3ptbA1 GLN 221 HE22 0.03 -0.22 0.11 -0.04 7.69 7.57 3ptbA1 LYS 222 H 0.01 0.08 0.11 -0.55 8.42 8.08 3ptbA1 LYS 222 HA 0.02 0.08 0.13 -0.75 4.32 3.80 3ptbA1 LYS 222 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 3ptbA1 LYS 222 HB3 0.00 -0.05 0.10 -0.04 1.79 1.80 3ptbA1 LYS 222 HG2 -0.00 0.03 -0.11 -0.04 1.46 1.33 3ptbA1 LYS 222 HG3 0.01 0.03 0.07 -0.04 1.46 1.52 3ptbA1 LYS 222 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 3ptbA1 LYS 222 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 3ptbA1 LYS 222 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 3ptbA1 LYS 222 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3ptbA1 ASN 223 H 0.00 0.85 0.33 -0.55 8.53 9.17 3ptbA1 ASN 223 HA -0.04 -0.13 0.38 -0.75 4.76 4.22 3ptbA1 ASN 223 HB2 -0.04 0.11 -0.23 -0.04 2.88 2.67 3ptbA1 ASN 223 HB3 -0.07 0.02 0.18 -0.04 2.79 2.88 3ptbA1 ASN 223 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.88 3ptbA1 ASN 223 HD22 -0.02 0.03 -0.14 -0.04 7.74 7.57 3ptbA1 LYS 224 H -0.02 0.39 -0.54 -0.55 8.42 7.70 3ptbA1 LYS 224 HA -0.29 0.24 0.94 -0.75 4.32 4.45 3ptbA1 LYS 224 HB2 0.02 -0.02 0.00 -0.04 1.87 1.83 3ptbA1 LYS 224 HB3 0.09 -0.11 0.14 -0.04 1.79 1.86 3ptbA1 LYS 224 HG2 -0.07 0.10 -0.35 -0.04 1.46 1.10 3ptbA1 LYS 224 HG3 0.01 -0.08 -0.04 -0.04 1.46 1.30 3ptbA1 LYS 224 HD2 -0.22 -0.14 0.06 -0.04 1.69 1.35 3ptbA1 LYS 224 HD3 -0.45 0.30 0.17 -0.04 1.68 1.66 3ptbA1 LYS 224 HE2 -0.09 -0.01 0.03 -0.04 2.99 2.87 3ptbA1 LYS 224 HE3 0.00 -0.12 0.02 -0.04 2.99 2.84 3ptbA1 PRO 225 HA 0.06 0.04 0.43 -0.51 4.44 4.46 3ptbA1 PRO 225 HB2 0.06 0.17 -0.22 -0.04 2.28 2.25 3ptbA1 PRO 225 HB3 0.03 -0.12 -0.24 -0.04 2.02 1.65 3ptbA1 PRO 225 HG2 0.08 0.03 -0.18 -0.04 2.03 1.92 3ptbA1 PRO 225 HG3 0.01 -0.06 -0.21 -0.04 2.03 1.72 3ptbA1 PRO 225 HD2 -0.16 0.17 -0.04 -0.04 3.68 3.62 3ptbA1 PRO 225 HD3 -0.09 0.08 -0.46 -0.04 3.65 3.15 3ptbA1 GLY 226 H 0.07 0.18 0.27 -0.55 8.43 8.40 3ptbA1 GLY 226 HA2 -0.24 0.17 0.53 -0.51 4.01 3.97 3ptbA1 GLY 226 HA3 -0.13 -0.08 0.41 -0.51 4.01 3.70 3ptbA1 VAL 227 H -0.79 0.81 0.42 -0.55 8.24 8.13 3ptbA1 VAL 227 HA -0.53 0.21 0.85 -0.75 4.13 3.91 3ptbA1 VAL 227 HB -2.19 -0.07 0.07 -0.04 2.12 -0.11 3ptbA1 VAL 227 HG13 -0.61 -0.01 -0.11 -0.04 0.97 0.20 3ptbA1 VAL 227 HG23 -1.61 0.03 -0.18 -0.04 0.95 -0.84 3ptbA1 TYR 228 H -0.47 0.70 0.33 -0.55 8.29 8.30 3ptbA1 TYR 228 HA -0.27 0.19 0.98 -0.75 4.56 4.71 3ptbA1 TYR 228 HB2 -1.86 0.01 -0.05 -0.04 3.06 1.12 3ptbA1 TYR 228 HB3 -0.56 -0.05 -0.06 -0.04 2.98 2.27 3ptbA1 TYR 228 HD2 -0.27 0.07 -0.40 -0.04 7.15 6.52 3ptbA1 TYR 228 HE2 -0.07 0.10 -0.12 -0.04 6.85 6.71 3ptbA1 THR 229 H -0.02 0.48 0.30 -0.55 8.28 8.49 3ptbA1 THR 229 HA 0.07 0.19 0.82 -0.75 4.39 4.72 3ptbA1 THR 229 HB 0.05 -0.07 0.11 -0.04 4.32 4.37 3ptbA1 THR 229 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 3ptbA1 LYS 230 H 0.24 0.62 0.19 -0.55 8.42 8.92 3ptbA1 LYS 230 HA 0.48 0.21 0.63 -0.75 4.32 4.89 3ptbA1 LYS 230 HB2 0.30 0.01 -0.28 -0.04 1.87 1.85 3ptbA1 LYS 230 HB3 0.19 -0.05 0.17 -0.04 1.79 2.05 3ptbA1 LYS 230 HG2 0.11 -0.18 0.00 -0.04 1.46 1.36 3ptbA1 LYS 230 HG3 0.23 0.05 0.00 -0.04 1.46 1.70 3ptbA1 LYS 230 HD2 0.16 0.08 -0.13 -0.04 1.69 1.75 3ptbA1 LYS 230 HD3 0.06 0.04 0.06 -0.04 1.68 1.81 3ptbA1 LYS 230 HE2 0.00 -0.08 -0.01 -0.04 2.99 2.87 3ptbA1 LYS 230 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 3ptbA1 VAL 231 H 0.28 0.57 0.09 -0.55 8.24 8.63 3ptbA1 VAL 231 HA 0.40 -0.00 0.34 -0.75 4.13 4.11 3ptbA1 VAL 231 HB 0.15 0.12 -0.09 -0.04 2.12 2.27 3ptbA1 VAL 231 HG13 0.14 -0.01 -0.14 -0.04 0.97 0.93 3ptbA1 VAL 231 HG23 0.15 0.03 -0.30 -0.04 0.95 0.79 3ptbA1 CYS 232 H 0.12 0.16 -0.23 -0.55 8.50 8.00 3ptbA1 CYS 232 HA 0.06 0.12 0.22 -0.75 4.58 4.23 3ptbA1 CYS 232 HB2 0.01 0.00 -0.18 -0.04 2.97 2.75 3ptbA1 CYS 232 HB3 0.01 0.08 -0.06 -0.04 2.97 2.95 3ptbA1 ASN 233 H 0.01 0.44 -0.45 -0.55 8.53 7.97 3ptbA1 ASN 233 HA -0.12 0.08 0.40 -0.75 4.76 4.36 3ptbA1 ASN 233 HB2 -0.45 0.23 0.14 -0.04 2.88 2.77 3ptbA1 ASN 233 HB3 -0.56 -0.06 0.07 -0.04 2.79 2.20 3ptbA1 ASN 233 HD21 -0.02 0.33 0.11 -0.04 7.03 7.40 3ptbA1 ASN 233 HD22 -0.14 -0.14 -0.00 -0.04 7.74 7.42 3ptbA1 TYR 234 H 0.12 0.63 -0.26 -0.55 8.29 8.23 3ptbA1 TYR 234 HA 0.20 0.14 0.72 -0.75 4.56 4.87 3ptbA1 TYR 234 HB2 0.21 0.15 0.01 -0.04 3.06 3.39 3ptbA1 TYR 234 HB3 0.48 -0.08 0.09 -0.04 2.98 3.43 3ptbA1 TYR 234 HD2 0.03 0.02 -0.04 -0.04 7.15 7.12 3ptbA1 TYR 234 HE2 -0.39 0.01 -0.05 -0.04 6.85 6.38 3ptbA1 VAL 235 H 0.11 0.36 -0.17 -0.55 8.24 7.99 3ptbA1 VAL 235 HA 0.11 0.06 0.43 -0.75 4.13 3.97 3ptbA1 VAL 235 HB 0.05 0.05 0.09 -0.04 2.12 2.26 3ptbA1 VAL 235 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 3ptbA1 VAL 235 HG23 0.06 0.07 0.01 -0.04 0.95 1.05 3ptbA1 SER 236 H 0.10 0.18 -0.17 -0.55 8.46 8.01 3ptbA1 SER 236 HA 0.03 0.09 0.35 -0.75 4.49 4.20 3ptbA1 SER 236 HB2 0.10 0.01 0.03 -0.04 3.95 4.05 3ptbA1 SER 236 HB3 0.06 0.04 0.01 -0.04 3.93 3.99 3ptbA1 TRP 237 H 0.32 0.07 -0.37 -0.55 7.97 7.44 3ptbA1 TRP 237 HA 0.02 0.07 0.36 -0.75 4.62 4.31 3ptbA1 TRP 237 HB2 0.15 -0.01 0.08 -0.04 3.23 3.41 3ptbA1 TRP 237 HB3 0.23 0.08 0.16 -0.04 3.23 3.66 3ptbA1 TRP 237 HD1 -0.04 0.01 0.03 -0.04 7.22 7.17 3ptbA1 TRP 237 HE1 -0.13 0.05 -0.01 -0.04 10.20 10.07 3ptbA1 TRP 237 HE3 0.21 0.06 -0.04 -0.04 7.59 7.78 3ptbA1 TRP 237 HZ2 -0.04 0.09 -0.22 -0.04 7.44 7.23 3ptbA1 TRP 237 HZ3 0.04 -0.02 -0.16 -0.04 7.13 6.95 3ptbA1 TRP 237 HH2 0.04 0.01 -0.11 -0.04 7.19 7.09 3ptbA1 ILE 238 H 0.19 0.66 -0.06 -0.55 8.25 8.49 3ptbA1 ILE 238 HA -0.70 -0.00 0.27 -0.75 4.18 2.99 3ptbA1 ILE 238 HB -0.02 0.12 0.15 -0.04 1.89 2.09 3ptbA1 ILE 238 HG12 -0.03 -0.05 -0.04 -0.04 1.49 1.32 3ptbA1 ILE 238 HG13 0.36 0.15 0.04 -0.04 1.21 1.71 3ptbA1 ILE 238 HG23 -0.18 -0.01 -0.16 -0.04 0.93 0.53 3ptbA1 ILE 238 HD13 0.15 -0.01 -0.08 -0.04 0.88 0.89 3ptbA1 LYS 239 H -0.10 0.76 -0.02 -0.55 8.42 8.51 3ptbA1 LYS 239 HA -0.21 0.01 0.46 -0.75 4.32 3.82 3ptbA1 LYS 239 HB2 -0.06 0.04 0.17 -0.04 1.87 1.98 3ptbA1 LYS 239 HB3 -0.08 -0.03 0.05 -0.04 1.79 1.69 3ptbA1 LYS 239 HG2 -0.09 -0.05 0.04 -0.04 1.46 1.32 3ptbA1 LYS 239 HG3 -0.04 0.23 0.10 -0.04 1.46 1.70 3ptbA1 LYS 239 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.59 3ptbA1 LYS 239 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 3ptbA1 LYS 239 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 3ptbA1 LYS 239 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3ptbA1 GLN 240 H -0.14 0.59 -0.16 -0.55 8.47 8.22 3ptbA1 GLN 240 HA -0.11 0.00 0.30 -0.75 4.36 3.80 3ptbA1 GLN 240 HB2 -0.04 -0.01 0.08 -0.04 2.15 2.14 3ptbA1 GLN 240 HB3 -0.11 0.10 0.12 -0.04 2.02 2.09 3ptbA1 GLN 240 HG2 0.00 -0.04 -0.07 -0.04 2.40 2.25 3ptbA1 GLN 240 HG3 -0.08 0.02 -0.37 -0.04 2.39 1.91 3ptbA1 GLN 240 HE21 -0.04 -0.00 -0.02 -0.04 6.97 6.87 3ptbA1 GLN 240 HE22 -0.05 0.02 -0.08 -0.04 7.69 7.53 3ptbA1 THR 241 H -0.46 0.55 -0.17 -0.55 8.28 7.65 3ptbA1 THR 241 HA -0.30 0.04 0.47 -0.75 4.39 3.85 3ptbA1 THR 241 HB -0.89 0.03 0.06 -0.04 4.32 3.49 3ptbA1 THR 241 HG23 -0.34 -0.02 -0.12 -0.04 1.22 0.70 3ptbA1 ILE 242 H -0.61 0.64 -0.10 -0.55 8.25 7.63 3ptbA1 ILE 242 HA -1.26 0.01 0.28 -0.75 4.18 2.46 3ptbA1 ILE 242 HB -0.57 0.17 0.12 -0.04 1.89 1.57 3ptbA1 ILE 242 HG12 -0.96 -0.06 -0.06 -0.04 1.49 0.36 3ptbA1 ILE 242 HG13 -3.45 -0.04 -0.03 -0.04 1.21 -2.35 3ptbA1 ILE 242 HG23 -0.40 -0.01 -0.19 -0.04 0.93 0.29 3ptbA1 ILE 242 HD13 -0.91 -0.00 -0.04 -0.04 0.88 -0.12 3ptbA1 ALA 243 H -0.26 0.48 -0.32 -0.55 8.40 7.75 3ptbA1 ALA 243 HA -0.09 -0.00 0.34 -0.75 4.34 3.84 3ptbA1 ALA 243 HB3 -0.09 0.03 0.07 -0.04 1.41 1.38 3ptbA1 SER 244 H -0.13 0.37 -0.56 -0.55 8.46 7.59 3ptbA1 SER 244 HA -0.01 0.17 0.86 -0.75 4.49 4.75 3ptbA1 SER 244 HB2 -0.04 0.04 0.02 -0.04 3.95 3.92 3ptbA1 SER 244 HB3 -0.01 -0.08 0.12 -0.04 3.93 3.93 3ptbA1 ASN 245 H 0.03 0.25 -0.25 -0.55 8.53 8.02 3ptbA1 ASN 245 HA 0.11 0.19 0.64 -0.75 4.76 4.95 3ptbA1 ASN 245 HB2 0.24 0.10 -0.02 -0.04 2.88 3.16 3ptbA1 ASN 245 HB3 0.35 -0.07 -0.00 -0.04 2.79 3.03 3ptbA1 ASN 245 HD21 -0.00 -0.07 -0.12 -0.04 7.03 6.79 3ptbA1 ASN 245 HD22 -0.08 0.48 -0.04 -0.04 7.74 8.06