============================================================================= 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 4.251 1.222 62.614 -99.200 -91.000 TYR 14 0.840 11.389 -7.611 69.472 -99.200 -91.000 TYR 22 0.840 27.679 8.692 72.194 -99.200 -91.000 HIS 23 0.900 20.415 4.574 69.938 -99.200 -91.000 PHE 24 1.000 27.115 2.252 71.019 -99.200 -91.000 TRP 34 1.040 24.283 -14.546 77.259 -99.200 -91.000 TRP6 34 1.020 26.474 -14.064 76.556 -99.200 -91.000 HIS 40 0.900 27.607 -1.732 61.726 -99.200 -91.000 TYR 42 0.840 34.664 -3.772 70.634 -99.200 -91.000 PHE 64 1.000 18.565 3.810 81.842 -99.200 -91.000 HIS 73 0.900 31.088 -15.318 63.344 -99.200 -91.000 TYR 76 0.840 33.011 -6.958 61.939 -99.200 -91.000 TRP 121 1.040 14.726 5.005 70.128 -99.200 -91.000 TRP6 121 1.020 15.175 2.891 71.083 -99.200 -91.000 TYR 131 0.840 20.330 10.525 63.906 -99.200 -91.000 TYR 152 0.840 23.349 -2.627 48.247 -99.200 -91.000 PHE 161 1.000 17.536 -10.737 56.007 -99.200 -91.000 TYR 165 0.840 8.449 -1.512 51.349 -99.200 -91.000 TRP 193 1.040 26.207 -4.023 54.397 -99.200 -91.000 TRP6 193 1.020 26.266 -3.623 52.070 -99.200 -91.000 TYR 206 0.840 17.806 -5.158 57.023 -99.200 -91.000 TYR 212 0.840 26.196 -15.429 61.447 -99.200 -91.000 TRP 215 1.040 29.795 -17.763 67.312 -99.200 -91.000 TRP6 215 1.020 28.935 -15.597 67.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qboA1 ILE 7 HA 0.01 -0.10 0.16 -0.75 4.18 3.49 1qboA1 ILE 7 HB -0.07 -0.01 -0.14 -0.04 1.89 1.63 1qboA1 ILE 7 HG12 -0.04 -0.09 -0.21 -0.04 1.49 1.11 1qboA1 ILE 7 HG13 -0.11 0.06 -0.22 -0.04 1.21 0.89 1qboA1 ILE 7 HG23 -0.03 -0.04 -0.48 -0.04 0.93 0.34 1qboA1 ILE 7 HD13 -0.00 -0.03 -0.34 -0.04 0.88 0.47 1qboA1 VAL 8 H 0.02 0.71 0.14 -0.55 8.24 8.55 1qboA1 VAL 8 HA -0.01 0.22 0.71 -0.75 4.13 4.29 1qboA1 VAL 8 HB 0.02 -0.16 -0.15 -0.04 2.12 1.78 1qboA1 VAL 8 HG13 -0.00 0.06 -0.24 -0.04 0.97 0.76 1qboA1 VAL 8 HG23 -0.00 -0.00 -0.58 -0.04 0.95 0.33 1qboA1 GLY 9 H -0.00 0.19 0.18 -0.55 8.43 8.25 1qboA1 GLY 9 HA2 -0.00 -0.01 0.39 -0.51 4.01 3.88 1qboA1 GLY 9 HA3 -0.01 0.18 0.58 -0.51 4.01 4.26 1qboA1 GLY 10 H 0.00 0.06 -0.42 -0.55 8.43 7.52 1qboA1 GLY 10 HA2 0.10 0.09 0.75 -0.51 4.01 4.45 1qboA1 GLY 10 HA3 -0.01 0.07 0.22 -0.51 4.01 3.77 1qboA1 TYR 11 H -0.17 0.65 0.36 -0.55 8.29 8.58 1qboA1 TYR 11 HA -0.02 0.17 0.86 -0.75 4.56 4.82 1qboA1 TYR 11 HB2 -0.02 -0.00 0.05 -0.04 3.06 3.05 1qboA1 TYR 11 HB3 -0.02 0.04 -0.08 -0.04 2.98 2.88 1qboA1 TYR 11 HD2 -0.02 0.11 -0.14 -0.04 7.15 7.06 1qboA1 TYR 11 HE2 -0.01 -0.02 -0.14 -0.04 6.85 6.63 1qboA1 THR 12 H 0.10 0.14 0.12 -0.55 8.28 8.08 1qboA1 THR 12 HA -0.09 0.24 0.63 -0.75 4.39 4.41 1qboA1 THR 12 HB 0.03 -0.01 0.11 -0.04 4.32 4.42 1qboA1 THR 12 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.08 1qboA1 CYS 13 H -0.20 0.46 0.16 -0.55 8.50 8.37 1qboA1 CYS 13 HA -0.16 0.03 0.14 -0.75 4.58 3.83 1qboA1 CYS 13 HB2 -0.15 0.02 -0.07 -0.04 2.97 2.73 1qboA1 CYS 13 HB3 -0.14 -0.03 -0.10 -0.04 2.97 2.66 1qboA1 GLY 14 H -0.04 -0.01 -0.27 -0.55 8.43 7.56 1qboA1 GLY 14 HA2 0.01 -0.05 0.24 -0.51 4.01 3.70 1qboA1 GLY 14 HA3 0.02 0.26 0.63 -0.51 4.01 4.40 1qboA1 ALA 15 H 0.01 0.11 0.07 -0.55 8.40 8.05 1qboA1 ALA 15 HA 0.02 -0.04 0.45 -0.75 4.34 4.02 1qboA1 ALA 15 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 1qboA1 ASN 16 H 0.01 0.14 0.14 -0.55 8.53 8.28 1qboA1 ASN 16 HA -0.02 0.04 0.22 -0.75 4.76 4.24 1qboA1 ASN 16 HB2 0.01 0.08 -0.03 -0.04 2.88 2.89 1qboA1 ASN 16 HB3 0.01 0.05 0.14 -0.04 2.79 2.94 1qboA1 ASN 16 HD21 0.05 0.16 -0.18 -0.04 7.03 7.02 1qboA1 ASN 16 HD22 0.04 0.05 -0.18 -0.04 7.74 7.62 1qboA1 THR 17 H -0.06 0.21 -0.14 -0.55 8.28 7.75 1qboA1 THR 17 HA -0.01 0.15 0.62 -0.75 4.39 4.39 1qboA1 THR 17 HB -0.03 0.15 -0.20 -0.04 4.32 4.19 1qboA1 THR 17 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 1qboA1 VAL 18 H -0.14 0.01 -0.15 -0.55 8.24 7.41 1qboA1 VAL 18 HA -0.38 0.18 0.71 -0.75 4.13 3.88 1qboA1 VAL 18 HB -0.31 0.00 0.20 -0.04 2.12 1.97 1qboA1 VAL 18 HG13 -0.62 -0.02 0.01 -0.04 0.97 0.30 1qboA1 VAL 18 HG23 -0.19 0.01 -0.14 -0.04 0.95 0.59 1qboA1 PRO 19 HA -0.07 0.23 0.40 -0.51 4.44 4.49 1qboA1 PRO 19 HB2 0.04 -0.13 -0.29 -0.04 2.28 1.86 1qboA1 PRO 19 HB3 -0.00 0.17 -0.12 -0.04 2.02 2.02 1qboA1 PRO 19 HG2 0.12 -0.01 -0.10 -0.04 2.03 1.99 1qboA1 PRO 19 HG3 0.04 0.14 -0.06 -0.04 2.03 2.11 1qboA1 PRO 19 HD2 -0.09 0.14 -0.05 -0.04 3.68 3.63 1qboA1 PRO 19 HD3 -0.06 0.20 -0.61 -0.04 3.65 3.14 1qboA1 TYR 20 H -0.57 0.04 -0.32 -0.55 8.29 6.89 1qboA1 TYR 20 HA 0.04 0.29 0.76 -0.75 4.56 4.91 1qboA1 TYR 20 HB2 0.04 -0.10 0.16 -0.04 3.06 3.11 1qboA1 TYR 20 HB3 0.03 0.10 -0.16 -0.04 2.98 2.91 1qboA1 TYR 20 HD2 0.02 0.02 -0.18 -0.04 7.15 6.97 1qboA1 TYR 20 HE2 -0.00 0.03 -0.06 -0.04 6.85 6.78 1qboA1 GLN 21 H -0.34 0.30 -0.21 -0.55 8.47 7.67 1qboA1 GLN 21 HA 0.07 0.14 0.69 -0.75 4.36 4.51 1qboA1 GLN 21 HB2 -0.23 -0.08 0.12 -0.04 2.15 1.91 1qboA1 GLN 21 HB3 -0.16 0.13 0.17 -0.04 2.02 2.12 1qboA1 GLN 21 HG2 -0.41 -0.07 -0.09 -0.04 2.40 1.80 1qboA1 GLN 21 HG3 0.19 0.09 -0.38 -0.04 2.39 2.25 1qboA1 GLN 21 HE21 0.06 0.00 0.19 -0.04 6.97 7.18 1qboA1 GLN 21 HE22 0.26 0.17 0.17 -0.04 7.69 8.25 1qboA1 VAL 22 H 0.15 0.56 0.42 -0.55 8.24 8.82 1qboA1 VAL 22 HA 0.16 0.22 0.82 -0.75 4.13 4.58 1qboA1 VAL 22 HB 0.11 0.02 -0.26 -0.04 2.12 1.95 1qboA1 VAL 22 HG13 0.04 -0.02 -0.29 -0.04 0.97 0.66 1qboA1 VAL 22 HG23 0.08 0.02 -0.26 -0.04 0.95 0.74 1qboA1 SER 23 H 0.06 0.60 0.34 -0.55 8.46 8.91 1qboA1 SER 23 HA 0.17 0.20 0.95 -0.75 4.49 5.06 1qboA1 SER 23 HB2 -0.64 -0.00 0.07 -0.04 3.95 3.34 1qboA1 SER 23 HB3 -0.25 -0.03 0.15 -0.04 3.93 3.76 1qboA1 LEU 24 H -0.30 0.75 0.32 -0.55 8.37 8.59 1qboA1 LEU 24 HA -0.24 0.14 0.74 -0.75 4.35 4.23 1qboA1 LEU 24 HB2 -1.11 -0.04 0.07 -0.04 1.64 0.52 1qboA1 LEU 24 HB3 -0.56 0.01 -0.04 -0.04 1.64 1.01 1qboA1 LEU 24 HG -0.22 0.08 -0.47 -0.04 1.64 0.99 1qboA1 LEU 24 HD13 -0.17 -0.01 -0.18 -0.04 0.93 0.52 1qboA1 LEU 24 HD23 -0.08 -0.02 -0.32 -0.04 0.89 0.43 1qboA1 ASN 25 H -0.14 0.63 0.31 -0.55 8.53 8.79 1qboA1 ASN 25 HA -0.10 0.37 0.87 -0.75 4.76 5.14 1qboA1 ASN 25 HB2 -0.23 -0.00 -0.30 -0.04 2.88 2.31 1qboA1 ASN 25 HB3 -0.22 0.06 -0.00 -0.04 2.79 2.58 1qboA1 ASN 25 HD21 -0.16 0.05 -0.25 -0.04 7.03 6.63 1qboA1 ASN 25 HD22 -0.20 0.04 -0.24 -0.04 7.74 7.29 1qboA1 SER 26 H -0.40 0.45 0.14 -0.55 8.46 8.10 1qboA1 SER 26 HA -0.20 0.30 0.95 -0.75 4.49 4.79 1qboA1 SER 26 HB2 -0.31 0.04 0.20 -0.04 3.95 3.83 1qboA1 SER 26 HB3 -0.29 0.05 -0.10 -0.04 3.93 3.55 1qboA1 GLY 27 H -0.25 0.12 -0.12 -0.55 8.43 7.63 1qboA1 GLY 27 HA2 -0.10 0.00 0.29 -0.51 4.01 3.69 1qboA1 GLY 27 HA3 -0.10 0.23 0.81 -0.51 4.01 4.44 1qboA1 TYR 28 H -0.54 0.04 -0.03 -0.55 8.29 7.21 1qboA1 TYR 28 HA -0.05 0.08 0.46 -0.75 4.56 4.30 1qboA1 TYR 28 HB2 -0.02 0.06 0.01 -0.04 3.06 3.07 1qboA1 TYR 28 HB3 -0.04 0.10 -0.05 -0.04 2.98 2.96 1qboA1 TYR 28 HD2 -0.01 0.18 -0.49 -0.04 7.15 6.80 1qboA1 TYR 28 HE2 -0.07 0.03 -0.09 -0.04 6.85 6.68 1qboA1 HIS 29 H 0.14 0.14 0.13 -0.55 8.41 8.28 1qboA1 HIS 29 HA -0.12 0.20 0.59 -0.75 4.63 4.54 1qboA1 HIS 29 HB2 -0.26 -0.02 0.10 -0.04 3.26 3.04 1qboA1 HIS 29 HB3 -0.08 0.00 0.15 -0.04 3.20 3.23 1qboA1 HIS 29 HD2 0.07 -0.02 -0.29 -0.04 6.97 6.69 1qboA1 HIS 29 HE1 0.24 0.00 -0.16 -0.04 7.75 7.79 1qboA1 PHE 30 H -0.76 0.45 0.44 -0.55 8.34 7.91 1qboA1 PHE 30 HA -0.06 0.15 0.89 -0.75 4.62 4.84 1qboA1 PHE 30 HB2 0.04 -0.03 0.08 -0.04 3.15 3.20 1qboA1 PHE 30 HB3 0.09 0.00 -0.23 -0.04 3.06 2.88 1qboA1 PHE 30 HD2 -0.20 -0.03 -0.17 -0.04 7.28 6.85 1qboA1 PHE 30 HE2 -0.16 0.15 -0.29 -0.04 7.38 7.03 1qboA1 PHE 30 HZ -0.15 -0.05 -0.20 -0.04 7.32 6.88 1qboA1 CYS 31 H -1.08 0.21 0.38 -0.55 8.50 7.46 1qboA1 CYS 31 HA -0.09 0.07 0.44 -0.75 4.58 4.24 1qboA1 CYS 31 HB2 -0.71 -0.11 -0.10 -0.04 2.97 2.02 1qboA1 CYS 31 HB3 -0.20 0.17 0.12 -0.04 2.97 3.01 1qboA1 GLY 32 H 0.03 0.71 0.26 -0.55 8.43 8.88 1qboA1 GLY 32 HA2 0.21 0.23 0.95 -0.51 4.01 4.90 1qboA1 GLY 32 HA3 0.18 -0.02 0.40 -0.51 4.01 4.07 1qboA1 GLY 33 H 0.13 0.44 0.43 -0.55 8.43 8.88 1qboA1 GLY 33 HA2 0.06 0.38 0.54 -0.51 4.01 4.48 1qboA1 GLY 33 HA3 0.05 -0.04 0.33 -0.51 4.01 3.84 1qboA1 SER 34 H 0.10 0.61 0.41 -0.55 8.46 9.03 1qboA1 SER 34 HA 0.18 0.36 0.95 -0.75 4.49 5.23 1qboA1 SER 34 HB2 0.09 -0.01 0.13 -0.04 3.95 4.13 1qboA1 SER 34 HB3 0.10 0.02 -0.07 -0.04 3.93 3.93 1qboA1 LEU 35 H 0.18 0.53 0.32 -0.55 8.37 8.85 1qboA1 LEU 35 HA 0.11 0.15 0.76 -0.75 4.35 4.61 1qboA1 LEU 35 HB2 0.11 0.03 0.05 -0.04 1.64 1.78 1qboA1 LEU 35 HB3 0.13 0.08 0.16 -0.04 1.64 1.96 1qboA1 LEU 35 HG 0.09 -0.04 -0.16 -0.04 1.64 1.49 1qboA1 LEU 35 HD13 0.07 0.01 -0.11 -0.04 0.93 0.86 1qboA1 LEU 35 HD23 0.07 -0.04 -0.40 -0.04 0.89 0.49 1qboA1 ILE 36 H 0.13 0.51 0.40 -0.55 8.25 8.74 1qboA1 ILE 36 HA 0.06 0.23 1.01 -0.75 4.18 4.72 1qboA1 ILE 36 HB 0.04 -0.01 0.11 -0.04 1.89 1.98 1qboA1 ILE 36 HG12 0.15 0.06 -0.14 -0.04 1.49 1.52 1qboA1 ILE 36 HG13 0.11 -0.03 -0.20 -0.04 1.21 1.04 1qboA1 ILE 36 HG23 0.06 0.03 -0.14 -0.04 0.93 0.84 1qboA1 ILE 36 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.70 1qboA1 ASN 37 H 0.13 0.43 0.28 -0.55 8.53 8.83 1qboA1 ASN 37 HA 0.08 0.12 0.30 -0.75 4.76 4.50 1qboA1 ASN 37 HB2 0.09 -0.04 0.23 -0.04 2.88 3.12 1qboA1 ASN 37 HB3 0.08 0.33 0.22 -0.04 2.79 3.38 1qboA1 ASN 37 HD21 0.18 0.03 -0.08 -0.04 7.03 7.12 1qboA1 ASN 37 HD22 0.05 0.09 -0.06 -0.04 7.74 7.79 1qboA1 SER 38 H 0.07 0.20 0.13 -0.55 8.46 8.32 1qboA1 SER 38 HA 0.04 0.11 0.32 -0.75 4.49 4.21 1qboA1 SER 38 HB2 0.02 0.18 0.16 -0.04 3.95 4.27 1qboA1 SER 38 HB3 0.04 0.00 0.14 -0.04 3.93 4.07 1qboA1 GLN 39 H 0.11 -0.02 -0.34 -0.55 8.47 7.68 1qboA1 GLN 39 HA -0.12 0.25 0.98 -0.75 4.36 4.72 1qboA1 GLN 39 HB2 -0.02 0.00 -0.06 -0.04 2.15 2.03 1qboA1 GLN 39 HB3 -0.33 0.10 0.07 -0.04 2.02 1.82 1qboA1 GLN 39 HG2 -0.04 0.04 -0.27 -0.04 2.40 2.08 1qboA1 GLN 39 HG3 0.04 -0.11 -0.14 -0.04 2.39 2.14 1qboA1 GLN 39 HE21 0.04 0.04 -0.03 -0.04 6.97 6.97 1qboA1 GLN 39 HE22 0.05 -0.06 -0.04 -0.04 7.69 7.61 1qboA1 TRP 40 H 0.19 0.13 -0.02 -0.55 7.97 7.72 1qboA1 TRP 40 HA -0.00 0.41 1.07 -0.75 4.62 5.34 1qboA1 TRP 40 HB2 -0.01 -0.12 0.01 -0.04 3.23 3.07 1qboA1 TRP 40 HB3 -0.02 0.05 -0.06 -0.04 3.23 3.16 1qboA1 TRP 40 HD1 -0.02 -0.14 -0.16 -0.04 7.22 6.85 1qboA1 TRP 40 HE1 -0.03 0.07 -0.05 -0.04 10.20 10.15 1qboA1 TRP 40 HE3 -0.03 0.00 -0.19 -0.04 7.59 7.33 1qboA1 TRP 40 HZ2 -0.05 0.01 0.01 -0.04 7.44 7.37 1qboA1 TRP 40 HZ3 -0.05 -0.04 -0.34 -0.04 7.13 6.66 1qboA1 TRP 40 HH2 -0.05 0.04 -0.13 -0.04 7.19 7.01 1qboA1 VAL 41 H 0.23 0.69 0.40 -0.55 8.24 9.01 1qboA1 VAL 41 HA 0.13 0.27 1.02 -0.75 4.13 4.79 1qboA1 VAL 41 HB 0.07 -0.02 0.04 -0.04 2.12 2.17 1qboA1 VAL 41 HG13 0.06 -0.02 -0.24 -0.04 0.97 0.73 1qboA1 VAL 41 HG23 0.05 -0.02 -0.30 -0.04 0.95 0.65 1qboA1 VAL 42 H 0.11 0.62 0.41 -0.55 8.24 8.83 1qboA1 VAL 42 HA 0.13 0.23 1.08 -0.75 4.13 4.82 1qboA1 VAL 42 HB 0.09 -0.02 0.13 -0.04 2.12 2.28 1qboA1 VAL 42 HG13 0.11 0.02 0.01 -0.04 0.97 1.07 1qboA1 VAL 42 HG23 0.08 -0.01 -0.06 -0.04 0.95 0.93 1qboA1 SER 43 H 0.09 0.58 0.34 -0.55 8.46 8.92 1qboA1 SER 43 HA 0.04 0.37 0.77 -0.75 4.49 4.92 1qboA1 SER 43 HB2 0.02 0.01 -0.10 -0.04 3.95 3.84 1qboA1 SER 43 HB3 0.03 -0.03 -0.12 -0.04 3.93 3.76 1qboA1 ALA 44 H -0.05 0.22 0.18 -0.55 8.40 8.20 1qboA1 ALA 44 HA -0.05 0.24 0.59 -0.75 4.34 4.36 1qboA1 ALA 44 HB3 -0.15 0.02 0.09 -0.04 1.41 1.33 1qboA1 ALA 45 H -0.17 0.13 -0.33 -0.55 8.40 7.49 1qboA1 ALA 45 HA -0.17 0.10 0.30 -0.75 4.34 3.81 1qboA1 ALA 45 HB3 -0.81 0.09 0.09 -0.04 1.41 0.74 1qboA1 HIS 46 H -0.07 0.06 -0.29 -0.55 8.41 7.57 1qboA1 HIS 46 HA 0.08 0.12 0.28 -0.75 4.63 4.35 1qboA1 HIS 46 HB2 0.14 0.07 0.12 -0.04 3.26 3.54 1qboA1 HIS 46 HB3 0.17 -0.05 0.05 -0.04 3.20 3.32 1qboA1 HIS 46 HD2 0.10 0.03 -0.08 -0.04 6.97 6.97 1qboA1 HIS 46 HE1 0.09 0.09 0.21 -0.04 7.75 8.09 1qboA1 CYS 47 H -0.14 0.34 -0.76 -0.55 8.50 7.39 1qboA1 CYS 47 HA 0.09 0.15 0.51 -0.75 4.58 4.57 1qboA1 CYS 47 HB2 -0.05 0.22 0.00 -0.04 2.97 3.10 1qboA1 CYS 47 HB3 0.08 -0.02 -0.02 -0.04 2.97 2.96 1qboA1 TYR 48 H 0.13 0.40 -0.32 -0.55 8.29 7.95 1qboA1 TYR 48 HA 0.05 -0.06 0.33 -0.75 4.56 4.13 1qboA1 TYR 48 HB2 -0.01 -0.08 0.05 -0.04 3.06 2.98 1qboA1 TYR 48 HB3 0.00 0.09 0.08 -0.04 2.98 3.11 1qboA1 TYR 48 HD2 0.03 -0.02 -0.17 -0.04 7.15 6.95 1qboA1 TYR 48 HE2 0.02 -0.02 -0.13 -0.04 6.85 6.69 1qboA1 LYS 49 H -0.58 0.21 0.18 -0.55 8.42 7.68 1qboA1 LYS 49 HA -0.56 0.08 0.59 -0.75 4.32 3.68 1qboA1 LYS 49 HB2 -0.49 0.14 -0.30 -0.04 1.87 1.18 1qboA1 LYS 49 HB3 -0.34 -0.08 -0.27 -0.04 1.79 1.06 1qboA1 LYS 49 HG2 -0.34 0.31 -0.03 -0.04 1.46 1.36 1qboA1 LYS 49 HG3 -0.33 -0.06 0.08 -0.04 1.46 1.11 1qboA1 LYS 49 HD2 -0.90 -0.04 -0.16 -0.04 1.69 0.54 1qboA1 LYS 49 HD3 -0.44 -0.00 -0.03 -0.04 1.68 1.17 1qboA1 LYS 49 HE2 -0.44 0.01 -0.06 -0.04 2.99 2.46 1qboA1 LYS 49 HE3 -1.41 0.04 -0.15 -0.04 2.99 1.44 1qboA1 SER 50 H -0.32 0.17 0.12 -0.55 8.46 7.88 1qboA1 SER 50 HA -0.17 0.07 0.63 -0.75 4.49 4.27 1qboA1 SER 50 HB2 -0.11 0.00 0.09 -0.04 3.95 3.90 1qboA1 SER 50 HB3 -0.09 0.04 0.02 -0.04 3.93 3.86 1qboA1 GLY 51 H -0.08 0.11 0.14 -0.55 8.43 8.06 1qboA1 GLY 51 HA2 -0.06 0.03 0.30 -0.51 4.01 3.76 1qboA1 GLY 51 HA3 -0.09 0.09 0.40 -0.51 4.01 3.89 1qboA1 ILE 52 H -0.06 0.04 0.04 -0.55 8.25 7.72 1qboA1 ILE 52 HA 0.01 0.23 0.53 -0.75 4.18 4.21 1qboA1 ILE 52 HB -0.01 -0.08 0.01 -0.04 1.89 1.77 1qboA1 ILE 52 HG12 0.26 0.05 -0.23 -0.04 1.49 1.53 1qboA1 ILE 52 HG13 -0.06 0.03 -0.33 -0.04 1.21 0.81 1qboA1 ILE 52 HG23 0.00 -0.03 -0.31 -0.04 0.93 0.56 1qboA1 ILE 52 HD13 0.06 -0.03 -0.10 -0.04 0.88 0.77 1qboA1 GLN 53 H -0.04 0.55 0.34 -0.55 8.47 8.77 1qboA1 GLN 53 HA -0.05 0.06 0.78 -0.75 4.36 4.39 1qboA1 GLN 53 HB2 -0.08 0.00 -0.09 -0.04 2.15 1.94 1qboA1 GLN 53 HB3 -0.14 0.00 0.04 -0.04 2.02 1.88 1qboA1 GLN 53 HG2 -0.11 0.10 -0.44 -0.04 2.40 1.91 1qboA1 GLN 53 HG3 -0.03 -0.07 -0.40 -0.04 2.39 1.85 1qboA1 GLN 53 HE21 0.03 -0.01 -0.12 -0.04 6.97 6.84 1qboA1 GLN 53 HE22 0.01 -0.01 -0.18 -0.04 7.69 7.46 1qboA1 VAL 54 H -0.04 0.93 0.29 -0.55 8.24 8.87 1qboA1 VAL 54 HA -0.06 0.17 0.75 -0.75 4.13 4.24 1qboA1 VAL 54 HB -0.02 0.09 0.13 -0.04 2.12 2.28 1qboA1 VAL 54 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.73 1qboA1 VAL 54 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.66 1qboA1 ARG 55 H -0.06 0.72 0.32 -0.55 8.46 8.88 1qboA1 ARG 55 HA 0.14 0.21 1.03 -0.75 4.34 4.97 1qboA1 ARG 55 HB2 -0.19 -0.03 0.13 -0.04 1.90 1.76 1qboA1 ARG 55 HB3 -0.09 -0.02 -0.00 -0.04 1.80 1.65 1qboA1 ARG 55 HG2 -0.71 0.00 -0.19 -0.04 1.67 0.73 1qboA1 ARG 55 HG3 -0.34 0.05 -0.35 -0.04 1.67 0.99 1qboA1 ARG 55 HD2 -0.46 -0.02 -0.15 -0.04 3.22 2.56 1qboA1 ARG 55 HD3 -0.86 -0.00 -0.10 -0.04 3.22 2.22 1qboA1 LEU 56 H 0.16 0.69 0.34 -0.55 8.37 9.02 1qboA1 LEU 56 HA 0.10 0.21 0.95 -0.75 4.35 4.86 1qboA1 LEU 56 HB2 0.07 -0.03 0.09 -0.04 1.64 1.74 1qboA1 LEU 56 HB3 0.06 0.04 0.07 -0.04 1.64 1.78 1qboA1 LEU 56 HG 0.06 -0.01 -0.22 -0.04 1.64 1.44 1qboA1 LEU 56 HD13 0.06 0.00 -0.13 -0.04 0.93 0.82 1qboA1 LEU 56 HD23 0.05 0.00 -0.09 -0.04 0.89 0.80 1qboA1 GLY 57 H 0.08 0.33 0.25 -0.55 8.43 8.55 1qboA1 GLY 57 HA2 0.06 0.30 0.39 -0.51 4.01 4.25 1qboA1 GLY 57 HA3 0.05 0.14 0.39 -0.51 4.01 4.09 1qboA1 GLU 58 H 0.16 0.12 -0.36 -0.55 8.60 7.97 1qboA1 GLU 58 HA 0.12 -0.01 0.40 -0.75 4.29 4.05 1qboA1 GLU 58 HB2 0.24 0.05 -0.08 -0.04 2.09 2.26 1qboA1 GLU 58 HB3 0.07 0.03 -0.31 -0.04 1.99 1.73 1qboA1 GLU 58 HG2 0.10 0.01 -0.36 -0.04 2.34 2.05 1qboA1 GLU 58 HG3 -0.19 0.02 -0.14 -0.04 2.34 1.99 1qboA1 ASP 59 H 0.14 0.12 0.02 -0.55 8.40 8.13 1qboA1 ASP 59 HA 0.21 0.17 0.88 -0.75 4.63 5.14 1qboA1 ASP 59 HB2 0.08 0.00 0.07 -0.04 2.71 2.82 1qboA1 ASP 59 HB3 0.09 -0.05 0.20 -0.04 2.70 2.89 1qboA1 ASN 60 H 0.10 0.12 0.18 -0.55 8.53 8.38 1qboA1 ASN 60 HA 0.16 0.40 0.56 -0.75 4.76 5.13 1qboA1 ASN 60 HB2 0.08 -0.01 0.03 -0.04 2.88 2.94 1qboA1 ASN 60 HB3 0.05 0.02 0.18 -0.04 2.79 3.00 1qboA1 ASN 60 HD21 0.04 0.05 -0.06 -0.04 7.03 7.01 1qboA1 ASN 60 HD22 0.05 0.01 -0.05 -0.04 7.74 7.71 1qboA1 ILE 61 H -0.12 0.67 0.29 -0.55 8.25 8.54 1qboA1 ILE 61 HA -0.25 0.06 0.30 -0.75 4.18 3.53 1qboA1 ILE 61 HB -0.44 -0.04 0.12 -0.04 1.89 1.49 1qboA1 ILE 61 HG12 -0.39 0.20 0.17 -0.04 1.49 1.43 1qboA1 ILE 61 HG13 -0.22 -0.04 -0.05 -0.04 1.21 0.85 1qboA1 ILE 61 HG23 -1.58 0.01 -0.06 -0.04 0.93 -0.73 1qboA1 ILE 61 HD13 -0.55 0.01 0.02 -0.04 0.88 0.33 1qboA1 ASN 62 H -0.03 -0.00 -0.43 -0.55 8.53 7.52 1qboA1 ASN 62 HA -0.04 0.26 0.85 -0.75 4.76 5.08 1qboA1 ASN 62 HB2 -0.00 -0.06 0.01 -0.04 2.88 2.79 1qboA1 ASN 62 HB3 -0.00 0.01 0.11 -0.04 2.79 2.87 1qboA1 ASN 62 HD21 -0.00 0.05 -0.04 -0.04 7.03 7.00 1qboA1 ASN 62 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 1qboA1 VAL 63 H 0.01 0.38 -0.20 -0.55 8.24 7.87 1qboA1 VAL 63 HA 0.02 0.17 0.76 -0.75 4.13 4.33 1qboA1 VAL 63 HB 0.03 -0.08 0.04 -0.04 2.12 2.07 1qboA1 VAL 63 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 1qboA1 VAL 63 HG23 0.02 -0.00 -0.18 -0.04 0.95 0.74 1qboA1 VAL 64 H 0.03 0.21 0.06 -0.55 8.24 7.99 1qboA1 VAL 64 HA 0.04 0.09 0.74 -0.75 4.13 4.26 1qboA1 VAL 64 HB 0.01 0.03 0.17 -0.04 2.12 2.29 1qboA1 VAL 64 HG13 -0.07 -0.01 -0.06 -0.04 0.97 0.80 1qboA1 VAL 64 HG23 0.10 0.03 -0.07 -0.04 0.95 0.96 1qboA1 GLU 65 H 0.02 0.18 0.17 -0.55 8.60 8.42 1qboA1 GLU 65 HA 0.01 0.24 0.75 -0.75 4.29 4.54 1qboA1 GLU 65 HB2 0.02 -0.03 0.09 -0.04 2.09 2.13 1qboA1 GLU 65 HB3 0.02 0.05 0.14 -0.04 1.99 2.16 1qboA1 GLU 65 HG2 0.03 0.04 -0.15 -0.04 2.34 2.21 1qboA1 GLU 65 HG3 0.03 0.17 -0.17 -0.04 2.34 2.33 1qboA1 GLY 66 H -0.03 0.02 -0.09 -0.55 8.43 7.79 1qboA1 GLY 66 HA2 -0.05 0.05 0.31 -0.51 4.01 3.82 1qboA1 GLY 66 HA3 -0.02 0.24 0.74 -0.51 4.01 4.46 1qboA1 ASN 67 H -0.01 0.05 -0.14 -0.55 8.53 7.88 1qboA1 ASN 67 HA -0.02 0.23 0.81 -0.75 4.76 5.01 1qboA1 ASN 67 HB2 0.01 0.09 0.02 -0.04 2.88 2.96 1qboA1 ASN 67 HB3 0.01 -0.02 0.12 -0.04 2.79 2.86 1qboA1 ASN 67 HD21 0.01 0.03 -0.07 -0.04 7.03 6.96 1qboA1 ASN 67 HD22 0.01 -0.03 -0.07 -0.04 7.74 7.61 1qboA1 GLU 68 H -0.07 -0.14 -0.19 -0.55 8.60 7.65 1qboA1 GLU 68 HA 0.01 0.39 0.60 -0.75 4.29 4.53 1qboA1 GLU 68 HB2 -0.42 -0.06 -0.09 -0.04 2.09 1.48 1qboA1 GLU 68 HB3 0.05 0.06 -0.09 -0.04 1.99 1.98 1qboA1 GLU 68 HG2 0.22 0.06 -0.07 -0.04 2.34 2.51 1qboA1 GLU 68 HG3 0.09 0.10 -0.17 -0.04 2.34 2.32 1qboA1 GLN 69 H 0.05 0.51 0.19 -0.55 8.47 8.67 1qboA1 GLN 69 HA -0.11 0.15 0.76 -0.75 4.36 4.41 1qboA1 GLN 69 HB2 0.03 -0.06 0.08 -0.04 2.15 2.16 1qboA1 GLN 69 HB3 0.00 0.02 -0.01 -0.04 2.02 1.99 1qboA1 GLN 69 HG2 -0.04 0.06 -0.07 -0.04 2.40 2.31 1qboA1 GLN 69 HG3 -0.02 0.07 -0.31 -0.04 2.39 2.09 1qboA1 GLN 69 HE21 0.01 0.65 0.17 -0.04 6.97 7.75 1qboA1 GLN 69 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 1qboA1 PHE 70 H -0.03 0.21 0.05 -0.55 8.34 8.02 1qboA1 PHE 70 HA -0.03 0.30 1.02 -0.75 4.62 5.16 1qboA1 PHE 70 HB2 -0.03 -0.02 0.14 -0.04 3.15 3.20 1qboA1 PHE 70 HB3 -0.04 0.02 -0.07 -0.04 3.06 2.94 1qboA1 PHE 70 HD2 -0.03 0.06 -0.26 -0.04 7.28 7.01 1qboA1 PHE 70 HE2 -0.04 0.00 -0.12 -0.04 7.38 7.18 1qboA1 PHE 70 HZ -0.05 -0.01 -0.12 -0.04 7.32 7.11 1qboA1 ILE 71 H 0.07 0.74 0.28 -0.55 8.25 8.79 1qboA1 ILE 71 HA 0.03 0.14 0.96 -0.75 4.18 4.55 1qboA1 ILE 71 HB 0.00 -0.01 0.02 -0.04 1.89 1.86 1qboA1 ILE 71 HG12 0.01 0.05 -0.23 -0.04 1.49 1.28 1qboA1 ILE 71 HG13 0.04 -0.15 -0.55 -0.04 1.21 0.51 1qboA1 ILE 71 HG23 -0.03 0.12 -0.02 -0.04 0.93 0.96 1qboA1 ILE 71 HD13 0.00 0.04 -0.21 -0.04 0.88 0.67 1qboA1 SER 72 H -0.01 0.13 0.19 -0.55 8.46 8.22 1qboA1 SER 72 HA -0.03 0.10 0.67 -0.75 4.49 4.47 1qboA1 SER 72 HB2 -0.03 -0.05 0.11 -0.04 3.95 3.94 1qboA1 SER 72 HB3 -0.03 0.17 0.07 -0.04 3.93 4.09 1qboA1 ALA 73 H -0.04 0.49 0.33 -0.55 8.40 8.63 1qboA1 ALA 73 HA -0.08 0.15 0.72 -0.75 4.34 4.37 1qboA1 ALA 73 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 1qboA1 SER 74 H -0.12 0.60 0.25 -0.55 8.46 8.64 1qboA1 SER 74 HA -0.05 0.16 0.94 -0.75 4.49 4.78 1qboA1 SER 74 HB2 -0.06 -0.01 -0.03 -0.04 3.95 3.80 1qboA1 SER 74 HB3 -0.08 -0.04 -0.03 -0.04 3.93 3.75 1qboA1 LYS 75 H -0.09 0.26 0.23 -0.55 8.42 8.26 1qboA1 LYS 75 HA 0.02 0.12 0.62 -0.75 4.32 4.33 1qboA1 LYS 75 HB2 -0.05 0.02 -0.24 -0.04 1.87 1.56 1qboA1 LYS 75 HB3 -0.05 -0.09 0.01 -0.04 1.79 1.63 1qboA1 LYS 75 HG2 0.10 -0.00 -0.10 -0.04 1.46 1.41 1qboA1 LYS 75 HG3 0.05 0.03 0.08 -0.04 1.46 1.58 1qboA1 LYS 75 HD2 0.04 0.04 -0.05 -0.04 1.69 1.67 1qboA1 LYS 75 HD3 0.16 0.00 -0.06 -0.04 1.68 1.74 1qboA1 LYS 75 HE2 0.08 -0.02 -0.01 -0.04 2.99 2.99 1qboA1 LYS 75 HE3 0.05 -0.01 0.01 -0.04 2.99 2.99 1qboA1 SER 76 H 0.10 0.28 0.17 -0.55 8.46 8.46 1qboA1 SER 76 HA 0.14 0.27 0.95 -0.75 4.49 5.09 1qboA1 SER 76 HB2 0.24 -0.02 0.07 -0.04 3.95 4.20 1qboA1 SER 76 HB3 0.26 -0.01 -0.03 -0.04 3.93 4.10 1qboA1 ILE 77 H 0.20 0.70 0.23 -0.55 8.25 8.82 1qboA1 ILE 77 HA 0.13 0.17 0.87 -0.75 4.18 4.59 1qboA1 ILE 77 HB 0.18 -0.09 0.12 -0.04 1.89 2.06 1qboA1 ILE 77 HG12 0.13 0.06 -0.10 -0.04 1.49 1.54 1qboA1 ILE 77 HG13 0.19 -0.11 -0.52 -0.04 1.21 0.73 1qboA1 ILE 77 HG23 0.23 0.02 -0.14 -0.04 0.93 1.00 1qboA1 ILE 77 HD13 0.16 0.00 -0.14 -0.04 0.88 0.86 1qboA1 VAL 78 H 0.06 0.19 0.09 -0.55 8.24 8.04 1qboA1 VAL 78 HA 0.07 0.04 0.77 -0.75 4.13 4.25 1qboA1 VAL 78 HB -0.05 0.01 0.15 -0.04 2.12 2.19 1qboA1 VAL 78 HG13 -0.07 0.04 0.02 -0.04 0.97 0.92 1qboA1 VAL 78 HG23 -0.13 -0.00 -0.02 -0.04 0.95 0.76 1qboA1 HIS 79 H 0.03 0.43 0.34 -0.55 8.41 8.67 1qboA1 HIS 79 HA -0.49 0.07 0.44 -0.75 4.63 3.90 1qboA1 HIS 79 HB2 -0.51 0.12 0.21 -0.04 3.26 3.04 1qboA1 HIS 79 HB3 -0.20 -0.00 0.14 -0.04 3.20 3.09 1qboA1 HIS 79 HD2 -1.90 0.01 -0.02 -0.04 6.97 5.02 1qboA1 HIS 79 HE1 -0.16 0.03 -0.02 -0.04 7.75 7.55 1qboA1 PRO 80 HA -0.02 0.14 0.38 -0.51 4.44 4.42 1qboA1 PRO 80 HB2 -0.08 0.02 -0.02 -0.04 2.28 2.16 1qboA1 PRO 80 HB3 -0.04 0.05 0.13 -0.04 2.02 2.12 1qboA1 PRO 80 HG2 -0.52 -0.01 0.07 -0.04 2.03 1.53 1qboA1 PRO 80 HG3 -0.14 0.06 0.08 -0.04 2.03 1.98 1qboA1 PRO 80 HD2 -2.09 0.02 0.22 -0.04 3.68 1.79 1qboA1 PRO 80 HD3 -0.16 0.20 0.20 -0.04 3.65 3.85 1qboA1 SER 81 H 0.30 0.03 -0.34 -0.55 8.46 7.90 1qboA1 SER 81 HA 0.05 0.26 0.81 -0.75 4.49 4.85 1qboA1 SER 81 HB2 0.15 -0.04 -0.01 -0.04 3.95 4.01 1qboA1 SER 81 HB3 0.05 -0.00 0.10 -0.04 3.93 4.03 1qboA1 TYR 82 H 0.21 0.43 -0.24 -0.55 8.29 8.13 1qboA1 TYR 82 HA -0.03 0.24 0.54 -0.75 4.56 4.55 1qboA1 TYR 82 HB2 -0.01 0.04 0.18 -0.04 3.06 3.23 1qboA1 TYR 82 HB3 -0.01 0.07 0.07 -0.04 2.98 3.07 1qboA1 TYR 82 HD2 -0.02 0.11 -0.29 -0.04 7.15 6.91 1qboA1 TYR 82 HE2 0.03 0.03 -0.19 -0.04 6.85 6.67 1qboA1 ASN 83 H -0.36 0.46 0.11 -0.55 8.53 8.19 1qboA1 ASN 83 HA -0.32 0.15 0.76 -0.75 4.76 4.60 1qboA1 ASN 83 HB2 -0.13 0.20 -0.05 -0.04 2.88 2.86 1qboA1 ASN 83 HB3 -0.18 -0.15 0.22 -0.04 2.79 2.64 1qboA1 ASN 83 HD21 -0.09 0.03 0.02 -0.04 7.03 6.94 1qboA1 ASN 83 HD22 -0.09 0.08 0.01 -0.04 7.74 7.70 1qboA1 SER 84 H -0.43 0.26 0.06 -0.55 8.46 7.80 1qboA1 SER 84 HA -0.51 0.10 0.37 -0.75 4.49 3.70 1qboA1 SER 84 HB2 -0.04 0.07 0.05 -0.04 3.95 3.99 1qboA1 SER 84 HB3 -0.09 0.04 0.03 -0.04 3.93 3.87 1qboA1 ASN 85 H -0.22 0.00 -0.29 -0.55 8.53 7.48 1qboA1 ASN 85 HA -0.15 0.19 0.51 -0.75 4.76 4.55 1qboA1 ASN 85 HB2 -0.13 -0.06 0.08 -0.04 2.88 2.73 1qboA1 ASN 85 HB3 -0.12 0.08 0.01 -0.04 2.79 2.72 1qboA1 ASN 85 HD21 -0.06 0.02 -0.01 -0.04 7.03 6.94 1qboA1 ASN 85 HD22 -0.08 0.01 0.00 -0.04 7.74 7.64 1qboA1 THR 86 H -0.21 -0.02 -0.11 -0.55 8.28 7.39 1qboA1 THR 86 HA -0.28 0.23 0.62 -0.75 4.39 4.21 1qboA1 THR 86 HB -0.12 0.09 0.06 -0.04 4.32 4.31 1qboA1 THR 86 HG23 -0.11 0.00 -0.06 -0.04 1.22 1.00 1qboA1 LEU 87 H -0.24 0.38 -0.06 -0.55 8.37 7.90 1qboA1 LEU 87 HA 0.02 0.02 0.20 -0.75 4.35 3.83 1qboA1 LEU 87 HB2 -0.44 0.28 0.17 -0.04 1.64 1.60 1qboA1 LEU 87 HB3 0.07 -0.15 0.18 -0.04 1.64 1.70 1qboA1 LEU 87 HG -0.38 0.11 -0.25 -0.04 1.64 1.08 1qboA1 LEU 87 HD13 -0.23 -0.02 -0.06 -0.04 0.93 0.57 1qboA1 LEU 87 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.89 1qboA1 ASN 88 H -0.10 -0.01 -0.17 -0.55 8.53 7.70 1qboA1 ASN 88 HA 0.06 0.04 0.38 -0.75 4.76 4.48 1qboA1 ASN 88 HB2 -0.02 0.05 0.01 -0.04 2.88 2.87 1qboA1 ASN 88 HB3 -0.04 0.03 0.08 -0.04 2.79 2.82 1qboA1 ASN 88 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.92 1qboA1 ASN 88 HD22 -0.01 0.05 -0.03 -0.04 7.74 7.71 1qboA1 ASN 89 H 0.08 0.11 0.15 -0.55 8.53 8.31 1qboA1 ASN 89 HA -0.07 0.03 0.26 -0.75 4.76 4.22 1qboA1 ASN 89 HB2 -0.02 0.22 -0.08 -0.04 2.88 2.96 1qboA1 ASN 89 HB3 -0.56 -0.06 0.06 -0.04 2.79 2.18 1qboA1 ASN 89 HD21 -0.01 -0.04 -0.12 -0.04 7.03 6.83 1qboA1 ASN 89 HD22 -0.00 0.46 -0.29 -0.04 7.74 7.86 1qboA1 ASP 90 H 0.05 0.18 -0.02 -0.55 8.40 8.05 1qboA1 ASP 90 HA -0.00 0.03 0.45 -0.75 4.63 4.35 1qboA1 ASP 90 HB2 0.23 0.32 0.06 -0.04 2.71 3.28 1qboA1 ASP 90 HB3 0.13 -0.01 0.24 -0.04 2.70 3.02 1qboA1 ILE 91 H -0.19 0.51 0.32 -0.55 8.25 8.34 1qboA1 ILE 91 HA -0.05 0.36 0.90 -0.75 4.18 4.63 1qboA1 ILE 91 HB -0.32 0.02 -0.40 -0.04 1.89 1.14 1qboA1 ILE 91 HG12 0.20 -0.00 -0.16 -0.04 1.49 1.50 1qboA1 ILE 91 HG13 0.03 0.16 0.13 -0.04 1.21 1.49 1qboA1 ILE 91 HG23 -0.75 -0.01 -0.17 -0.04 0.93 -0.04 1qboA1 ILE 91 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 1qboA1 MET 92 H 0.07 0.69 0.26 -0.55 8.47 8.94 1qboA1 MET 92 HA 0.25 0.23 0.71 -0.75 4.52 4.96 1qboA1 MET 92 HB2 0.05 -0.03 -0.00 -0.04 2.15 2.12 1qboA1 MET 92 HB3 0.02 -0.10 -0.61 -0.04 2.03 1.30 1qboA1 MET 92 HG2 0.12 -0.05 -0.53 -0.04 2.63 2.13 1qboA1 MET 92 HG3 0.16 0.08 -0.23 -0.04 2.56 2.53 1qboA1 MET 92 HE3 0.07 -0.02 -0.35 -0.04 2.10 1.76 1qboA1 LEU 93 H 0.26 0.66 0.31 -0.55 8.37 9.05 1qboA1 LEU 93 HA 0.21 0.28 0.99 -0.75 4.35 5.07 1qboA1 LEU 93 HB2 0.12 -0.00 0.09 -0.04 1.64 1.80 1qboA1 LEU 93 HB3 0.28 0.03 -0.01 -0.04 1.64 1.89 1qboA1 LEU 93 HG 0.07 -0.08 -0.24 -0.04 1.64 1.35 1qboA1 LEU 93 HD13 -0.85 0.00 -0.08 -0.04 0.93 -0.03 1qboA1 LEU 93 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.75 1qboA1 ILE 94 H 0.29 0.69 0.34 -0.55 8.25 9.02 1qboA1 ILE 94 HA 0.09 0.25 1.00 -0.75 4.18 4.77 1qboA1 ILE 94 HB 0.06 -0.06 0.02 -0.04 1.89 1.87 1qboA1 ILE 94 HG12 0.09 0.03 -0.15 -0.04 1.49 1.42 1qboA1 ILE 94 HG13 0.12 -0.13 -0.69 -0.04 1.21 0.47 1qboA1 ILE 94 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.73 1qboA1 ILE 94 HD13 0.04 -0.00 -0.25 -0.04 0.88 0.63 1qboA1 LYS 95 H -0.21 0.52 0.29 -0.55 8.42 8.46 1qboA1 LYS 95 HA -1.16 0.30 1.02 -0.75 4.32 3.73 1qboA1 LYS 95 HB2 -1.14 -0.03 0.07 -0.04 1.87 0.73 1qboA1 LYS 95 HB3 -0.47 -0.15 0.11 -0.04 1.79 1.24 1qboA1 LYS 95 HG2 -0.76 0.19 0.04 -0.04 1.46 0.89 1qboA1 LYS 95 HG3 -2.21 -0.06 0.05 -0.04 1.46 -0.80 1qboA1 LYS 95 HD2 -0.25 0.13 -0.03 -0.04 1.69 1.50 1qboA1 LYS 95 HD3 -0.27 -0.05 -0.08 -0.04 1.68 1.24 1qboA1 LYS 95 HE2 -0.24 0.02 -0.03 -0.04 2.99 2.70 1qboA1 LYS 95 HE3 -0.12 -0.09 -0.02 -0.04 2.99 2.72 1qboA1 LEU 96 H -0.41 0.63 0.23 -0.55 8.37 8.28 1qboA1 LEU 96 HA -0.13 0.09 0.58 -0.75 4.35 4.14 1qboA1 LEU 96 HB2 -0.16 0.02 0.10 -0.04 1.64 1.57 1qboA1 LEU 96 HB3 -0.09 0.04 0.05 -0.04 1.64 1.61 1qboA1 LEU 96 HG -0.12 -0.01 -0.27 -0.04 1.64 1.20 1qboA1 LEU 96 HD13 -0.03 0.02 -0.10 -0.04 0.93 0.78 1qboA1 LEU 96 HD23 -0.05 -0.02 -0.20 -0.04 0.89 0.59 1qboA1 LYS 97 H -0.09 0.65 0.26 -0.55 8.42 8.70 1qboA1 LYS 97 HA -0.09 0.02 0.34 -0.75 4.32 3.84 1qboA1 LYS 97 HB2 -0.05 0.01 0.14 -0.04 1.87 1.94 1qboA1 LYS 97 HB3 -0.04 -0.03 -0.02 -0.04 1.79 1.66 1qboA1 SER 98 H -0.06 0.16 -0.12 -0.55 8.46 7.89 1qboA1 SER 98 HA -0.05 0.14 0.71 -0.75 4.49 4.54 1qboA1 SER 98 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 1qboA1 SER 98 HB3 -0.03 -0.01 -0.17 -0.04 3.93 3.68 1qboA1 ALA 99 H -0.03 0.08 0.09 -0.55 8.40 7.99 1qboA1 ALA 99 HA -0.04 0.19 0.47 -0.75 4.34 4.20 1qboA1 ALA 99 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 1qboA1 ALA 100 H -0.01 0.64 0.34 -0.55 8.40 8.83 1qboA1 ALA 100 HA 0.00 0.06 0.49 -0.75 4.34 4.14 1qboA1 ALA 100 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.36 1qboA1 SER 101 H 0.01 0.15 0.08 -0.55 8.46 8.15 1qboA1 SER 101 HA 0.01 0.09 0.70 -0.75 4.49 4.53 1qboA1 SER 101 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 1qboA1 SER 101 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 1qboA1 LEU 102 H 0.02 0.12 0.10 -0.55 8.37 8.06 1qboA1 LEU 102 HA 0.03 0.18 0.58 -0.75 4.35 4.38 1qboA1 LEU 102 HB2 0.02 -0.05 0.10 -0.04 1.64 1.68 1qboA1 LEU 102 HB3 0.03 0.09 0.08 -0.04 1.64 1.80 1qboA1 LEU 102 HG 0.03 0.05 -0.05 -0.04 1.64 1.64 1qboA1 LEU 102 HD13 0.04 -0.04 -0.03 -0.04 0.93 0.86 1qboA1 LEU 102 HD23 0.04 -0.02 -0.33 -0.04 0.89 0.54 1qboA1 ASN 103 H 0.03 0.67 0.33 -0.55 8.53 9.01 1qboA1 ASN 103 HA 0.02 0.14 0.62 -0.75 4.76 4.78 1qboA1 ASN 103 HB2 0.01 -0.24 0.22 -0.04 2.88 2.83 1qboA1 ASN 103 HB3 0.01 0.15 -0.07 -0.04 2.79 2.83 1qboA1 ASN 103 HD21 0.01 0.07 -0.05 -0.04 7.03 7.01 1qboA1 ASN 103 HD22 0.01 0.03 -0.21 -0.04 7.74 7.52 1qboA1 SER 104 H 0.01 0.16 0.15 -0.55 8.46 8.24 1qboA1 SER 104 HA 0.02 0.15 0.45 -0.75 4.49 4.36 1qboA1 SER 104 HB2 0.01 0.06 0.11 -0.04 3.95 4.09 1qboA1 SER 104 HB3 0.01 -0.02 0.11 -0.04 3.93 3.99 1qboA1 ARG 105 H 0.01 0.00 -0.13 -0.55 8.46 7.80 1qboA1 ARG 105 HA 0.01 0.28 0.72 -0.75 4.34 4.59 1qboA1 ARG 105 HB2 0.01 0.00 0.01 -0.04 1.90 1.88 1qboA1 ARG 105 HB3 0.02 0.02 0.06 -0.04 1.80 1.86 1qboA1 ARG 105 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.59 1qboA1 ARG 105 HG3 0.01 0.03 -0.14 -0.04 1.67 1.53 1qboA1 ARG 105 HD2 0.01 0.05 0.00 -0.04 3.22 3.24 1qboA1 ARG 105 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 1qboA1 VAL 106 H 0.03 0.11 -0.40 -0.55 8.24 7.42 1qboA1 VAL 106 HA 0.04 0.38 0.74 -0.75 4.13 4.53 1qboA1 VAL 106 HB 0.03 -0.08 0.19 -0.04 2.12 2.21 1qboA1 VAL 106 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 1qboA1 VAL 106 HG23 0.03 -0.03 -0.15 -0.04 0.95 0.76 1qboA1 ALA 107 H 0.07 0.54 -0.17 -0.55 8.40 8.30 1qboA1 ALA 107 HA 0.06 0.06 0.67 -0.75 4.34 4.38 1qboA1 ALA 107 HB3 0.08 0.04 -0.14 -0.04 1.41 1.35 1qboA1 SER 108 H 0.07 0.08 0.04 -0.55 8.46 8.10 1qboA1 SER 108 HA 0.11 0.31 0.61 -0.75 4.49 4.76 1qboA1 SER 108 HB2 0.07 0.07 -0.38 -0.04 3.95 3.67 1qboA1 SER 108 HB3 0.07 -0.13 -0.31 -0.04 3.93 3.51 1qboA1 ILE 109 H 0.04 0.58 0.37 -0.55 8.25 8.69 1qboA1 ILE 109 HA -0.08 0.11 0.79 -0.75 4.18 4.25 1qboA1 ILE 109 HB -0.53 -0.05 -0.02 -0.04 1.89 1.24 1qboA1 ILE 109 HG12 -0.47 -0.09 -0.15 -0.04 1.49 0.74 1qboA1 ILE 109 HG13 -0.19 0.17 -0.08 -0.04 1.21 1.08 1qboA1 ILE 109 HG23 -0.08 0.04 -0.03 -0.04 0.93 0.81 1qboA1 ILE 109 HD13 -0.34 -0.02 -0.11 -0.04 0.88 0.36 1qboA1 SER 110 H -0.06 0.19 0.17 -0.55 8.46 8.22 1qboA1 SER 110 HA -0.01 0.09 0.71 -0.75 4.49 4.52 1qboA1 SER 110 HB2 -0.02 0.12 0.08 -0.04 3.95 4.09 1qboA1 SER 110 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.97 1qboA1 LEU 111 H -0.01 0.10 0.20 -0.55 8.37 8.12 1qboA1 LEU 111 HA 0.00 0.11 0.59 -0.75 4.35 4.31 1qboA1 LEU 111 HB2 -0.00 -0.03 0.11 -0.04 1.64 1.69 1qboA1 LEU 111 HB3 0.02 0.05 0.07 -0.04 1.64 1.74 1qboA1 LEU 111 HG 0.00 0.03 0.05 -0.04 1.64 1.69 1qboA1 LEU 111 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.86 1qboA1 LEU 111 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 1qboA1 PRO 112 HA -0.01 0.09 0.54 -0.51 4.44 4.54 1qboA1 PRO 112 HB2 -0.01 0.20 0.04 -0.04 2.28 2.45 1qboA1 PRO 112 HB3 -0.02 0.02 -0.02 -0.04 2.02 1.96 1qboA1 PRO 112 HG2 0.02 -0.06 -0.05 -0.04 2.03 1.90 1qboA1 PRO 112 HG3 0.02 0.05 0.01 -0.04 2.03 2.07 1qboA1 PRO 112 HD2 0.04 0.02 0.14 -0.04 3.68 3.84 1qboA1 PRO 112 HD3 0.02 0.38 0.26 -0.04 3.65 4.26 1qboA1 THR 113 H -0.01 0.15 0.19 -0.55 8.28 8.05 1qboA1 THR 113 HA -0.00 0.21 0.86 -0.75 4.39 4.70 1qboA1 THR 113 HB -0.01 -0.01 0.16 -0.04 4.32 4.42 1qboA1 THR 113 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 1qboA1 SER 114 H -0.02 0.16 0.04 -0.55 8.46 8.10 1qboA1 SER 114 HA -0.01 0.10 0.46 -0.75 4.49 4.27 1qboA1 SER 114 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.97 1qboA1 SER 114 HB3 -0.02 0.14 -0.06 -0.04 3.93 3.95 1qboA1 CYS 115 H -0.03 0.11 0.11 -0.55 8.50 8.14 1qboA1 CYS 115 HA -0.06 0.02 0.50 -0.75 4.58 4.29 1qboA1 CYS 115 HB2 -0.04 0.01 0.05 -0.04 2.97 2.95 1qboA1 CYS 115 HB3 -0.07 0.05 0.10 -0.04 2.97 3.01 1qboA1 ALA 116 H -0.15 0.09 0.16 -0.55 8.40 7.95 1qboA1 ALA 116 HA -0.09 0.15 0.70 -0.75 4.34 4.35 1qboA1 ALA 116 HB3 -0.18 0.02 0.01 -0.04 1.41 1.22 1qboA1 SER 117 H -0.07 0.12 0.13 -0.55 8.46 8.09 1qboA1 SER 117 HA -0.06 0.06 0.49 -0.75 4.49 4.22 1qboA1 SER 117 HB2 -0.05 -0.04 0.04 -0.04 3.95 3.86 1qboA1 SER 117 HB3 -0.04 0.14 -0.02 -0.04 3.93 3.97 1qboA1 ALA 118 H -0.04 0.06 0.13 -0.55 8.40 8.00 1qboA1 ALA 118 HA -0.05 0.10 0.22 -0.75 4.34 3.85 1qboA1 ALA 118 HB3 -0.02 -0.02 -0.07 -0.04 1.41 1.26 1qboA1 GLY 119 H -0.04 0.98 0.30 -0.55 8.43 9.11 1qboA1 GLY 119 HA2 -0.04 -0.00 0.34 -0.51 4.01 3.80 1qboA1 GLY 119 HA3 -0.03 0.09 0.57 -0.51 4.01 4.12 1qboA1 THR 120 H -0.06 0.40 -0.34 -0.55 8.28 7.73 1qboA1 THR 120 HA -0.04 0.02 0.44 -0.75 4.39 4.06 1qboA1 THR 120 HB -0.09 0.00 0.08 -0.04 4.32 4.27 1qboA1 THR 120 HG23 -0.06 0.02 -0.09 -0.04 1.22 1.04 1qboA1 GLN 121 H -0.03 0.11 0.22 -0.55 8.47 8.22 1qboA1 GLN 121 HA -0.03 0.06 0.42 -0.75 4.36 4.06 1qboA1 GLN 121 HB2 -0.00 0.04 0.13 -0.04 2.15 2.27 1qboA1 GLN 121 HB3 -0.00 -0.04 0.08 -0.04 2.02 2.02 1qboA1 GLN 121 HG2 0.02 -0.00 -0.04 -0.04 2.40 2.34 1qboA1 GLN 121 HG3 0.02 0.05 -0.07 -0.04 2.39 2.35 1qboA1 GLN 121 HE21 0.07 0.03 -0.14 -0.04 6.97 6.89 1qboA1 GLN 121 HE22 0.08 -0.02 -0.34 -0.04 7.69 7.37 1qboA1 CYS 122 H -0.02 0.53 0.26 -0.55 8.50 8.71 1qboA1 CYS 122 HA -0.02 0.18 1.01 -0.75 4.58 5.00 1qboA1 CYS 122 HB2 -0.06 0.09 -0.05 -0.04 2.97 2.92 1qboA1 CYS 122 HB3 -0.04 -0.05 -0.15 -0.04 2.97 2.69 1qboA1 LEU 123 H 0.01 0.64 0.36 -0.55 8.37 8.84 1qboA1 LEU 123 HA 0.04 0.30 1.05 -0.75 4.35 4.99 1qboA1 LEU 123 HB2 0.06 -0.03 -0.00 -0.04 1.64 1.63 1qboA1 LEU 123 HB3 0.07 -0.05 0.17 -0.04 1.64 1.79 1qboA1 LEU 123 HG 0.02 0.04 -0.27 -0.04 1.64 1.39 1qboA1 LEU 123 HD13 0.05 0.03 -0.10 -0.04 0.93 0.88 1qboA1 LEU 123 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.85 1qboA1 ILE 124 H 0.01 0.74 0.38 -0.55 8.25 8.83 1qboA1 ILE 124 HA 0.01 0.39 1.01 -0.75 4.18 4.84 1qboA1 ILE 124 HB 0.02 -0.02 -0.03 -0.04 1.89 1.82 1qboA1 ILE 124 HG12 -0.13 -0.00 -0.17 -0.04 1.49 1.14 1qboA1 ILE 124 HG13 -0.05 -0.03 -0.34 -0.04 1.21 0.75 1qboA1 ILE 124 HG23 0.08 0.01 -0.11 -0.04 0.93 0.87 1qboA1 ILE 124 HD13 -0.15 -0.02 -0.22 -0.04 0.88 0.45 1qboA1 SER 125 H 0.00 0.38 0.26 -0.55 8.46 8.56 1qboA1 SER 125 HA -0.16 0.29 0.88 -0.75 4.49 4.73 1qboA1 SER 125 HB2 -0.29 0.02 0.12 -0.04 3.95 3.76 1qboA1 SER 125 HB3 -0.16 -0.02 -0.12 -0.04 3.93 3.59 1qboA1 GLY 126 H -0.34 0.53 0.39 -0.55 8.43 8.46 1qboA1 GLY 126 HA2 -0.27 0.04 0.45 -0.51 4.01 3.72 1qboA1 GLY 126 HA3 -0.04 0.04 0.52 -0.51 4.01 4.01 1qboA1 TRP 127 H 0.24 0.21 0.09 -0.55 7.97 7.96 1qboA1 TRP 127 HA -0.05 0.23 0.75 -0.75 4.62 4.79 1qboA1 TRP 127 HB2 -0.57 -0.01 0.02 -0.04 3.23 2.63 1qboA1 TRP 127 HB3 -0.22 0.10 0.12 -0.04 3.23 3.18 1qboA1 TRP 127 HD1 -0.07 0.05 -0.66 -0.04 7.22 6.50 1qboA1 TRP 127 HE1 -0.05 0.34 0.02 -0.04 10.20 10.46 1qboA1 TRP 127 HE3 -0.13 0.04 -0.01 -0.04 7.59 7.44 1qboA1 TRP 127 HZ2 -0.04 0.04 -0.33 -0.04 7.44 7.07 1qboA1 TRP 127 HZ3 0.01 0.12 -0.26 -0.04 7.13 6.95 1qboA1 TRP 127 HH2 -0.03 0.05 -0.21 -0.04 7.19 6.97 1qboA1 GLY 128 H 0.13 -0.04 -0.38 -0.55 8.43 7.59 1qboA1 GLY 128 HA2 0.39 0.01 0.45 -0.51 4.01 4.34 1qboA1 GLY 128 HA3 0.17 -0.09 -0.01 -0.51 4.01 3.57 1qboA1 ASN 129 H -0.08 0.46 0.19 -0.55 8.53 8.54 1qboA1 ASN 129 HA -0.73 0.08 0.36 -0.75 4.76 3.72 1qboA1 ASN 129 HB2 -0.60 -0.01 0.13 -0.04 2.88 2.36 1qboA1 ASN 129 HB3 -0.17 -0.04 0.06 -0.04 2.79 2.61 1qboA1 ASN 129 HD21 -0.07 0.39 0.22 -0.04 7.03 7.53 1qboA1 ASN 129 HD22 -0.07 -0.07 0.07 -0.04 7.74 7.63 1qboA1 THR 130 H -0.19 0.43 0.28 -0.55 8.28 8.24 1qboA1 THR 130 HA -0.05 0.47 0.56 -0.75 4.39 4.61 1qboA1 THR 130 HB -0.03 -0.12 0.19 -0.04 4.32 4.32 1qboA1 THR 130 HG23 -0.03 0.07 -0.02 -0.04 1.22 1.20 1qboA1 LYS 131 H -0.10 0.07 -0.18 -0.55 8.42 7.64 1qboA1 LYS 131 HA -0.03 0.20 0.85 -0.75 4.32 4.59 1qboA1 LYS 131 HB2 -0.05 0.16 -0.44 -0.04 1.87 1.50 1qboA1 LYS 131 HB3 -0.02 -0.03 -0.45 -0.04 1.79 1.25 1qboA1 LYS 131 HG2 -0.05 -0.08 -0.34 -0.04 1.46 0.95 1qboA1 LYS 131 HG3 -0.02 -0.04 -0.39 -0.04 1.46 0.97 1qboA1 LYS 131 HD2 -0.01 0.01 -0.12 -0.04 1.69 1.52 1qboA1 LYS 131 HD3 -0.02 0.12 -0.31 -0.04 1.68 1.43 1qboA1 LYS 131 HE2 -0.01 0.00 -0.15 -0.04 2.99 2.79 1qboA1 LYS 131 HE3 -0.00 -0.01 -0.17 -0.04 2.99 2.76 1qboA1 SER 132 H -0.01 0.12 -0.00 -0.55 8.46 8.03 1qboA1 SER 132 HA 0.00 0.16 0.27 -0.75 4.49 4.18 1qboA1 SER 132 HB2 0.00 -0.00 0.09 -0.04 3.95 4.00 1qboA1 SER 132 HB3 0.00 -0.12 0.14 -0.04 3.93 3.92 1qboA1 SER 133 H 0.00 0.12 -0.09 -0.55 8.46 7.94 1qboA1 SER 133 HA 0.01 0.18 0.82 -0.75 4.49 4.74 1qboA1 SER 133 HB2 0.01 -0.03 -0.10 -0.04 3.95 3.78 1qboA1 SER 133 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 1qboA1 GLY 134 H 0.00 0.50 0.04 -0.55 8.43 8.43 1qboA1 GLY 134 HA2 0.01 0.04 0.24 -0.51 4.01 3.79 1qboA1 GLY 134 HA3 0.00 0.09 0.46 -0.51 4.01 4.05 1qboA1 THR 135 H 0.01 0.25 0.11 -0.55 8.28 8.11 1qboA1 THR 135 HA -0.06 0.19 0.94 -0.75 4.39 4.71 1qboA1 THR 135 HB 0.08 0.00 0.05 -0.04 4.32 4.41 1qboA1 THR 135 HG23 0.22 0.00 -0.14 -0.04 1.22 1.27 1qboA1 SER 136 H -0.19 0.19 0.02 -0.55 8.46 7.93 1qboA1 SER 136 HA 0.04 0.13 0.60 -0.75 4.49 4.50 1qboA1 SER 136 HB2 -0.00 0.07 -0.10 -0.04 3.95 3.88 1qboA1 SER 136 HB3 -0.03 -0.05 -0.06 -0.04 3.93 3.75 1qboA1 TYR 137 H 0.21 0.17 0.07 -0.55 8.29 8.19 1qboA1 TYR 137 HA 0.06 0.29 0.78 -0.75 4.56 4.93 1qboA1 TYR 137 HB2 0.04 -0.09 0.09 -0.04 3.06 3.07 1qboA1 TYR 137 HB3 0.06 0.20 -0.02 -0.04 2.98 3.18 1qboA1 TYR 137 HD2 0.07 0.15 -0.05 -0.04 7.15 7.28 1qboA1 TYR 137 HE2 0.08 -0.02 -0.04 -0.04 6.85 6.84 1qboA1 PRO 138 HA 0.09 -0.02 0.53 -0.51 4.44 4.53 1qboA1 PRO 138 HB2 0.10 0.06 0.04 -0.04 2.28 2.43 1qboA1 PRO 138 HB3 0.04 -0.01 0.04 -0.04 2.02 2.05 1qboA1 PRO 138 HG2 0.20 -0.02 -0.05 -0.04 2.03 2.13 1qboA1 PRO 138 HG3 0.04 0.15 -0.03 -0.04 2.03 2.15 1qboA1 PRO 138 HD2 0.19 0.22 -0.02 -0.04 3.68 4.03 1qboA1 PRO 138 HD3 0.00 0.18 0.13 -0.04 3.65 3.92 1qboA1 ASP 139 H 0.11 0.05 0.19 -0.55 8.40 8.19 1qboA1 ASP 139 HA 0.09 0.15 0.75 -0.75 4.63 4.86 1qboA1 ASP 139 HB2 0.07 0.00 0.12 -0.04 2.71 2.86 1qboA1 ASP 139 HB3 0.05 -0.15 0.09 -0.04 2.70 2.65 1qboA1 VAL 140 H 0.14 0.01 0.09 -0.55 8.24 7.93 1qboA1 VAL 140 HA 0.31 0.27 0.68 -0.75 4.13 4.64 1qboA1 VAL 140 HB 0.06 -0.01 -0.00 -0.04 2.12 2.12 1qboA1 VAL 140 HG13 0.08 -0.03 -0.11 -0.04 0.97 0.87 1qboA1 VAL 140 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 1qboA1 LEU 141 H 0.05 0.09 0.11 -0.55 8.37 8.06 1qboA1 LEU 141 HA -1.14 0.14 0.37 -0.75 4.35 2.97 1qboA1 LEU 141 HB2 -0.42 0.09 0.11 -0.04 1.64 1.38 1qboA1 LEU 141 HB3 -0.30 -0.15 0.04 -0.04 1.64 1.19 1qboA1 LEU 141 HG -0.54 0.08 -0.10 -0.04 1.64 1.04 1qboA1 LEU 141 HD13 -1.81 0.01 -0.09 -0.04 0.93 -1.00 1qboA1 LEU 141 HD23 -0.36 0.04 0.00 -0.04 0.89 0.52 1qboA1 LYS 142 H -0.46 0.51 0.37 -0.55 8.42 8.29 1qboA1 LYS 142 HA -0.24 0.16 0.77 -0.75 4.32 4.26 1qboA1 LYS 142 HB2 -0.17 0.16 0.16 -0.04 1.87 1.98 1qboA1 LYS 142 HB3 -0.14 -0.02 -0.02 -0.04 1.79 1.56 1qboA1 LYS 142 HG2 -0.11 0.11 -0.16 -0.04 1.46 1.26 1qboA1 LYS 142 HG3 -0.06 0.11 -0.06 -0.04 1.46 1.41 1qboA1 LYS 142 HD2 -0.07 0.01 -0.30 -0.04 1.69 1.28 1qboA1 LYS 142 HD3 -0.10 -0.04 -0.29 -0.04 1.68 1.21 1qboA1 LYS 142 HE2 -0.01 -0.04 -0.11 -0.04 2.99 2.79 1qboA1 LYS 142 HE3 -0.01 0.05 -0.10 -0.04 2.99 2.88 1qboA1 CYS 143 H -0.49 0.74 0.41 -0.55 8.50 8.61 1qboA1 CYS 143 HA -0.28 0.28 1.02 -0.75 4.58 4.84 1qboA1 CYS 143 HB2 -1.31 0.02 -0.03 -0.04 2.97 1.61 1qboA1 CYS 143 HB3 -0.59 -0.02 -0.09 -0.04 2.97 2.23 1qboA1 LEU 144 H -0.08 0.48 0.28 -0.55 8.37 8.50 1qboA1 LEU 144 HA 0.14 0.07 0.76 -0.75 4.35 4.57 1qboA1 LEU 144 HB2 0.02 0.07 -0.31 -0.04 1.64 1.38 1qboA1 LEU 144 HB3 0.02 -0.03 -0.13 -0.04 1.64 1.47 1qboA1 LEU 144 HG 0.14 0.02 -0.58 -0.04 1.64 1.18 1qboA1 LEU 144 HD13 0.11 0.00 -0.10 -0.04 0.93 0.91 1qboA1 LEU 144 HD23 0.12 -0.00 -0.33 -0.04 0.89 0.64 1qboA1 LYS 145 H 0.20 0.19 0.16 -0.55 8.42 8.41 1qboA1 LYS 145 HA 0.09 0.37 0.94 -0.75 4.32 4.96 1qboA1 LYS 145 HB2 0.12 -0.00 0.17 -0.04 1.87 2.12 1qboA1 LYS 145 HB3 0.09 -0.01 0.03 -0.04 1.79 1.85 1qboA1 LYS 145 HG2 0.10 0.03 -0.04 -0.04 1.46 1.51 1qboA1 LYS 145 HG3 0.22 -0.07 -0.08 -0.04 1.46 1.49 1qboA1 LYS 145 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 1qboA1 LYS 145 HD3 0.03 0.01 0.00 -0.04 1.68 1.67 1qboA1 LYS 145 HE2 0.05 -0.00 -0.05 -0.04 2.99 2.94 1qboA1 LYS 145 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 1qboA1 ALA 146 H 0.04 0.67 0.34 -0.55 8.40 8.90 1qboA1 ALA 146 HA -0.01 0.14 0.56 -0.75 4.34 4.28 1qboA1 ALA 146 HB3 0.00 0.01 -0.14 -0.04 1.41 1.24 1qboA1 PRO 147 HA -0.07 0.35 0.67 -0.51 4.44 4.88 1qboA1 PRO 147 HB2 -0.08 0.02 -0.11 -0.04 2.28 2.07 1qboA1 PRO 147 HB3 -0.06 0.03 -0.06 -0.04 2.02 1.88 1qboA1 PRO 147 HG2 -0.23 0.02 0.01 -0.04 2.03 1.78 1qboA1 PRO 147 HG3 -0.20 0.02 0.05 -0.04 2.03 1.85 1qboA1 PRO 147 HD2 -0.71 0.11 0.21 -0.04 3.68 3.24 1qboA1 PRO 147 HD3 -0.21 0.14 0.13 -0.04 3.65 3.66 1qboA1 ILE 148 H -0.07 0.51 0.20 -0.55 8.25 8.35 1qboA1 ILE 148 HA 0.05 0.14 0.66 -0.75 4.18 4.27 1qboA1 ILE 148 HB -0.09 -0.10 0.17 -0.04 1.89 1.83 1qboA1 ILE 148 HG12 -0.17 -0.00 -0.11 -0.04 1.49 1.16 1qboA1 ILE 148 HG13 -0.11 0.12 -0.03 -0.04 1.21 1.15 1qboA1 ILE 148 HG23 -0.08 0.02 -0.16 -0.04 0.93 0.67 1qboA1 ILE 148 HD13 -0.33 0.01 -0.16 -0.04 0.88 0.36 1qboA1 LEU 149 H 0.06 0.59 0.27 -0.55 8.37 8.75 1qboA1 LEU 149 HA -0.01 0.05 0.57 -0.75 4.35 4.21 1qboA1 LEU 149 HB2 0.05 0.03 -0.12 -0.04 1.64 1.56 1qboA1 LEU 149 HB3 0.01 -0.07 -0.03 -0.04 1.64 1.52 1qboA1 LEU 149 HG -0.00 -0.02 -0.32 -0.04 1.64 1.25 1qboA1 LEU 149 HD13 0.00 -0.01 -0.30 -0.04 0.93 0.57 1qboA1 LEU 149 HD23 -0.08 0.06 -0.15 -0.04 0.89 0.68 1qboA1 SER 150 H 0.00 0.12 0.15 -0.55 8.46 8.18 1qboA1 SER 150 HA 0.01 0.10 0.48 -0.75 4.49 4.32 1qboA1 SER 150 HB2 0.01 0.02 0.15 -0.04 3.95 4.09 1qboA1 SER 150 HB3 0.00 0.12 0.15 -0.04 3.93 4.16 1qboA1 ASP 151 H 0.02 0.18 0.22 -0.55 8.40 8.28 1qboA1 ASP 151 HA 0.06 0.13 0.48 -0.75 4.63 4.54 1qboA1 ASP 151 HB2 0.03 -0.03 0.17 -0.04 2.71 2.84 1qboA1 ASP 151 HB3 0.04 0.06 0.04 -0.04 2.70 2.80 1qboA1 SER 152 H 0.02 0.06 -0.10 -0.55 8.46 7.89 1qboA1 SER 152 HA 0.03 0.13 0.37 -0.75 4.49 4.26 1qboA1 SER 152 HB2 0.01 0.09 0.01 -0.04 3.95 4.02 1qboA1 SER 152 HB3 0.01 0.02 0.08 -0.04 3.93 4.01 1qboA1 SER 153 H 0.02 0.03 -0.30 -0.55 8.46 7.66 1qboA1 SER 153 HA 0.00 0.10 0.36 -0.75 4.49 4.20 1qboA1 SER 153 HB2 0.01 0.12 -0.01 -0.04 3.95 4.03 1qboA1 SER 153 HB3 0.00 0.05 -0.10 -0.04 3.93 3.84 1qboA1 CYS 154 H 0.04 0.31 -0.35 -0.55 8.50 7.95 1qboA1 CYS 154 HA 0.07 0.09 0.44 -0.75 4.58 4.42 1qboA1 CYS 154 HB2 0.07 0.00 0.02 -0.04 2.97 3.02 1qboA1 CYS 154 HB3 0.07 0.11 0.11 -0.04 2.97 3.22 1qboA1 LYS 155 H 0.06 0.52 -0.07 -0.55 8.42 8.37 1qboA1 LYS 155 HA 0.12 0.08 0.34 -0.75 4.32 4.11 1qboA1 LYS 155 HB2 0.05 0.04 0.09 -0.04 1.87 2.01 1qboA1 LYS 155 HB3 0.06 -0.05 0.03 -0.04 1.79 1.79 1qboA1 LYS 155 HG2 0.08 -0.01 -0.01 -0.04 1.46 1.48 1qboA1 LYS 155 HG3 0.07 0.05 0.02 -0.04 1.46 1.56 1qboA1 LYS 155 HD2 0.04 -0.06 -0.11 -0.04 1.69 1.52 1qboA1 LYS 155 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.64 1qboA1 LYS 155 HE2 0.05 0.07 -0.08 -0.04 2.99 2.99 1qboA1 LYS 155 HE3 0.06 0.02 -0.11 -0.04 2.99 2.91 1qboA1 SER 156 H 0.02 0.31 -0.34 -0.55 8.46 7.90 1qboA1 SER 156 HA 0.01 0.03 0.37 -0.75 4.49 4.14 1qboA1 SER 156 HB2 -0.01 0.02 0.11 -0.04 3.95 4.04 1qboA1 SER 156 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 1qboA1 ALA 157 H -0.05 0.27 -0.32 -0.55 8.40 7.75 1qboA1 ALA 157 HA -0.19 0.06 0.44 -0.75 4.34 3.89 1qboA1 ALA 157 HB3 -0.37 0.01 0.10 -0.04 1.41 1.11 1qboA1 TYR 158 H 0.05 0.24 -0.37 -0.55 8.29 7.66 1qboA1 TYR 158 HA 0.09 0.20 0.75 -0.75 4.56 4.85 1qboA1 TYR 158 HB2 0.14 -0.07 0.05 -0.04 3.06 3.14 1qboA1 TYR 158 HB3 0.31 -0.04 -0.03 -0.04 2.98 3.18 1qboA1 TYR 158 HD2 0.09 0.04 -0.07 -0.04 7.15 7.17 1qboA1 TYR 158 HE2 -0.03 -0.02 -0.12 -0.04 6.85 6.64 1qboA1 PRO 159 HA 0.08 0.02 0.44 -0.51 4.44 4.47 1qboA1 PRO 159 HB2 0.04 -0.03 0.08 -0.04 2.28 2.33 1qboA1 PRO 159 HB3 0.04 -0.04 0.08 -0.04 2.02 2.06 1qboA1 PRO 159 HG2 0.02 -0.03 0.05 -0.04 2.03 2.03 1qboA1 PRO 159 HG3 0.02 0.15 0.06 -0.04 2.03 2.22 1qboA1 PRO 159 HD2 0.06 0.05 0.06 -0.04 3.68 3.81 1qboA1 PRO 159 HD3 -0.00 0.26 -0.62 -0.04 3.65 3.25 1qboA1 GLY 160 H 0.07 0.13 0.22 -0.55 8.43 8.30 1qboA1 GLY 160 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 1qboA1 GLY 160 HA3 0.04 0.09 0.40 -0.51 4.01 4.03 1qboA1 GLN 161 H 0.14 0.37 -0.41 -0.55 8.47 8.02 1qboA1 GLN 161 HA 0.04 0.13 0.66 -0.75 4.36 4.44 1qboA1 GLN 161 HB2 0.35 0.10 -0.12 -0.04 2.15 2.43 1qboA1 GLN 161 HB3 0.10 -0.03 0.01 -0.04 2.02 2.05 1qboA1 GLN 161 HG2 0.03 -0.03 -0.25 -0.04 2.40 2.10 1qboA1 GLN 161 HG3 0.15 0.21 -0.29 -0.04 2.39 2.43 1qboA1 GLN 161 HE21 -0.07 -0.03 -0.03 -0.04 6.97 6.80 1qboA1 GLN 161 HE22 -0.05 -0.02 -0.07 -0.04 7.69 7.52 1qboA1 ILE 162 H 0.14 0.10 0.01 -0.55 8.25 7.95 1qboA1 ILE 162 HA 0.19 0.10 0.76 -0.75 4.18 4.48 1qboA1 ILE 162 HB 0.12 -0.06 0.05 -0.04 1.89 1.95 1qboA1 ILE 162 HG12 0.24 0.13 -0.10 -0.04 1.49 1.71 1qboA1 ILE 162 HG13 0.15 -0.04 -0.36 -0.04 1.21 0.92 1qboA1 ILE 162 HG23 0.09 -0.02 -0.17 -0.04 0.93 0.79 1qboA1 ILE 162 HD13 0.05 0.03 -0.23 -0.04 0.88 0.70 1qboA1 THR 163 H 0.12 0.13 0.13 -0.55 8.28 8.11 1qboA1 THR 163 HA 0.05 0.23 0.76 -0.75 4.39 4.67 1qboA1 THR 163 HB 0.04 -0.03 0.12 -0.04 4.32 4.40 1qboA1 THR 163 HG23 0.04 0.06 -0.11 -0.04 1.22 1.17 1qboA1 SER 164 H 0.03 0.18 0.15 -0.55 8.46 8.28 1qboA1 SER 164 HA 0.05 0.15 0.42 -0.75 4.49 4.35 1qboA1 SER 164 HB2 0.01 0.03 0.17 -0.04 3.95 4.12 1qboA1 SER 164 HB3 0.02 0.03 0.14 -0.04 3.93 4.07 1qboA1 ASN 165 H 0.06 0.00 -0.43 -0.55 8.53 7.62 1qboA1 ASN 165 HA 0.09 0.22 0.79 -0.75 4.76 5.10 1qboA1 ASN 165 HB2 0.11 -0.06 0.09 -0.04 2.88 2.98 1qboA1 ASN 165 HB3 0.26 -0.02 0.21 -0.04 2.79 3.20 1qboA1 ASN 165 HD21 -0.02 0.07 -0.03 -0.04 7.03 7.01 1qboA1 ASN 165 HD22 0.04 -0.05 -0.00 -0.04 7.74 7.69 1qboA1 MET 166 H 0.11 0.41 -0.20 -0.55 8.47 8.25 1qboA1 MET 166 HA 0.07 0.32 1.07 -0.75 4.52 5.23 1qboA1 MET 166 HB2 0.08 0.02 0.03 -0.04 2.15 2.24 1qboA1 MET 166 HB3 -0.03 0.03 0.04 -0.04 2.03 2.02 1qboA1 MET 166 HG2 0.15 0.07 -0.12 -0.04 2.63 2.69 1qboA1 MET 166 HG3 0.14 -0.26 -0.44 -0.04 2.56 1.96 1qboA1 MET 166 HE3 0.15 0.05 -0.17 -0.04 2.10 2.08 1qboA1 PHE 167 H -0.23 0.52 0.34 -0.55 8.34 8.41 1qboA1 PHE 167 HA 0.03 0.09 0.59 -0.75 4.62 4.57 1qboA1 PHE 167 HB2 0.02 0.02 0.11 -0.04 3.15 3.26 1qboA1 PHE 167 HB3 0.03 0.04 -0.10 -0.04 3.06 3.00 1qboA1 PHE 167 HD2 0.03 0.07 -0.31 -0.04 7.28 7.03 1qboA1 PHE 167 HE2 -0.08 0.12 -0.20 -0.04 7.38 7.18 1qboA1 PHE 167 HZ -0.10 -0.07 -0.32 -0.04 7.32 6.79 1qboA1 CYS 168 H 0.20 0.17 0.14 -0.55 8.50 8.47 1qboA1 CYS 168 HA -0.01 0.42 1.10 -0.75 4.58 5.33 1qboA1 CYS 168 HB2 0.07 -0.12 -0.00 -0.04 2.97 2.88 1qboA1 CYS 168 HB3 0.05 0.04 -0.09 -0.04 2.97 2.93 1qboA1 ALA 169 H 0.24 0.61 0.21 -0.55 8.40 8.92 1qboA1 ALA 169 HA 0.04 0.12 0.69 -0.75 4.34 4.43 1qboA1 ALA 169 HB3 -0.06 0.01 -0.19 -0.04 1.41 1.13 1qboA1 GLY 170 H -0.15 0.62 0.19 -0.55 8.43 8.55 1qboA1 GLY 170 HA2 -0.19 0.07 0.23 -0.51 4.01 3.61 1qboA1 GLY 170 HA3 0.00 0.09 0.92 -0.51 4.01 4.52 1qboA1 TYR 171 H 0.12 0.33 0.17 -0.55 8.29 8.37 1qboA1 TYR 171 HA 0.02 0.06 0.82 -0.75 4.56 4.71 1qboA1 TYR 171 HB2 0.02 0.10 0.14 -0.04 3.06 3.28 1qboA1 TYR 171 HB3 0.01 -0.03 0.01 -0.04 2.98 2.93 1qboA1 TYR 171 HD2 0.02 0.04 0.01 -0.04 7.15 7.18 1qboA1 TYR 171 HE2 0.02 0.04 -0.01 -0.04 6.85 6.86 1qboA1 LEU 172 H 0.05 0.21 0.12 -0.55 8.37 8.20 1qboA1 LEU 172 HA 0.03 0.08 0.38 -0.75 4.35 4.09 1qboA1 LEU 172 HB2 0.03 0.01 0.12 -0.04 1.64 1.76 1qboA1 LEU 172 HB3 0.01 0.05 0.07 -0.04 1.64 1.74 1qboA1 LEU 172 HG 0.00 -0.02 0.02 -0.04 1.64 1.60 1qboA1 LEU 172 HD13 0.00 0.01 0.01 -0.04 0.93 0.90 1qboA1 LEU 172 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 1qboA1 GLU 173 H 0.10 0.07 -0.20 -0.55 8.60 8.02 1qboA1 GLU 173 HA 0.03 0.07 0.48 -0.75 4.29 4.12 1qboA1 GLU 173 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 1qboA1 GLU 173 HB3 0.04 -0.05 0.08 -0.04 1.99 2.02 1qboA1 GLU 173 HG2 0.07 0.25 -0.20 -0.04 2.34 2.42 1qboA1 GLU 173 HG3 0.02 0.03 -0.05 -0.04 2.34 2.29 1qboA1 GLY 174 H 0.09 0.33 -0.61 -0.55 8.43 7.69 1qboA1 GLY 174 HA2 0.06 0.09 -0.07 -0.51 4.01 3.58 1qboA1 GLY 174 HA3 0.03 0.08 0.13 -0.51 4.01 3.75 1qboA1 GLY 175 H 0.02 0.73 0.21 -0.55 8.43 8.84 1qboA1 GLY 175 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.87 1qboA1 GLY 175 HA3 -0.03 0.11 0.45 -0.51 4.01 4.04 1qboA1 LYS 176 H 0.05 0.21 -0.51 -0.55 8.42 7.61 1qboA1 LYS 176 HA 0.02 0.40 0.70 -0.75 4.32 4.69 1qboA1 LYS 176 HB2 -0.07 -0.12 0.05 -0.04 1.87 1.70 1qboA1 LYS 176 HB3 0.08 0.01 -0.04 -0.04 1.79 1.80 1qboA1 LYS 176 HG2 -0.07 0.15 0.09 -0.04 1.46 1.60 1qboA1 LYS 176 HG3 -0.20 -0.07 -0.24 -0.04 1.46 0.90 1qboA1 LYS 176 HD2 -0.54 -0.08 0.01 -0.04 1.69 1.04 1qboA1 LYS 176 HD3 -0.07 0.06 0.04 -0.04 1.68 1.67 1qboA1 LYS 176 HE2 -0.11 0.09 0.06 -0.04 2.99 2.99 1qboA1 LYS 176 HE3 -0.26 -0.05 -0.01 -0.04 2.99 2.63 1qboA1 ASP 177 H 0.06 0.62 0.20 -0.55 8.40 8.73 1qboA1 ASP 177 HA 0.13 0.01 0.50 -0.75 4.63 4.52 1qboA1 ASP 177 HB2 0.09 0.06 -0.40 -0.04 2.71 2.42 1qboA1 ASP 177 HB3 0.05 0.01 -0.19 -0.04 2.70 2.53 1qboA1 SER 178 H 0.11 0.06 0.11 -0.55 8.46 8.20 1qboA1 SER 178 HA 0.06 0.17 0.41 -0.75 4.49 4.37 1qboA1 SER 178 HB2 0.10 0.02 0.01 -0.04 3.95 4.04 1qboA1 SER 178 HB3 0.15 0.00 -0.08 -0.04 3.93 3.96 1qboA1 CYS 179 H 0.06 0.20 0.05 -0.55 8.50 8.26 1qboA1 CYS 179 HA 0.04 0.13 0.38 -0.75 4.58 4.37 1qboA1 CYS 179 HB2 0.01 0.05 -0.50 -0.04 2.97 2.49 1qboA1 CYS 179 HB3 0.01 0.23 -0.12 -0.04 2.97 3.04 1qboA1 GLN 180 H 0.08 0.19 0.08 -0.55 8.47 8.28 1qboA1 GLN 180 HA 0.16 0.02 0.53 -0.75 4.36 4.31 1qboA1 GLN 180 HB2 0.19 0.07 0.11 -0.04 2.15 2.48 1qboA1 GLN 180 HB3 0.13 0.06 0.12 -0.04 2.02 2.29 1qboA1 GLN 180 HG2 0.10 -0.01 0.11 -0.04 2.40 2.56 1qboA1 GLN 180 HG3 0.18 -0.00 0.06 -0.04 2.39 2.59 1qboA1 GLN 180 HE21 0.07 0.01 0.02 -0.04 6.97 7.04 1qboA1 GLN 180 HE22 0.08 0.01 0.03 -0.04 7.69 7.76 1qboA1 GLY 181 H 0.21 0.15 0.20 -0.55 8.43 8.46 1qboA1 GLY 181 HA2 0.32 0.15 0.24 -0.51 4.01 4.20 1qboA1 GLY 181 HA3 0.43 0.17 0.69 -0.51 4.01 4.79 1qboA1 ASP 182 H 0.18 0.46 -0.18 -0.55 8.40 8.31 1qboA1 ASP 182 HA 0.18 0.07 0.76 -0.75 4.63 4.89 1qboA1 ASP 182 HB2 0.10 0.21 0.07 -0.04 2.71 3.04 1qboA1 ASP 182 HB3 0.10 -0.01 0.01 -0.04 2.70 2.76 1qboA1 SER 183 H 0.16 -0.04 0.02 -0.55 8.46 8.05 1qboA1 SER 183 HA 0.13 0.09 0.37 -0.75 4.49 4.33 1qboA1 SER 183 HB2 0.12 0.04 0.14 -0.04 3.95 4.21 1qboA1 SER 183 HB3 0.05 0.07 0.07 -0.04 3.93 4.08 1qboA1 GLY 184 H 0.06 0.59 0.36 -0.55 8.43 8.89 1qboA1 GLY 184 HA2 0.01 -0.06 0.39 -0.51 4.01 3.83 1qboA1 GLY 184 HA3 -0.02 0.17 0.57 -0.51 4.01 4.22 1qboA1 GLY 185 H 0.09 0.34 -0.12 -0.55 8.43 8.20 1qboA1 GLY 185 HA2 0.10 0.05 0.37 -0.51 4.01 4.02 1qboA1 GLY 185 HA3 0.09 0.22 0.45 -0.51 4.01 4.27 1qboA1 PRO 186 HA 0.09 0.25 0.73 -0.51 4.44 5.00 1qboA1 PRO 186 HB2 0.17 -0.01 -0.12 -0.04 2.28 2.28 1qboA1 PRO 186 HB3 0.16 0.03 0.05 -0.04 2.02 2.22 1qboA1 PRO 186 HG2 0.20 -0.02 0.09 -0.04 2.03 2.26 1qboA1 PRO 186 HG3 0.31 0.05 0.05 -0.04 2.03 2.41 1qboA1 PRO 186 HD2 0.07 0.20 0.33 -0.04 3.68 4.24 1qboA1 PRO 186 HD3 0.12 0.24 0.21 -0.04 3.65 4.18 1qboA1 VAL 187 H 0.06 0.45 0.22 -0.55 8.24 8.41 1qboA1 VAL 187 HA -0.01 0.27 0.72 -0.75 4.13 4.35 1qboA1 VAL 187 HB 0.07 -0.18 0.06 -0.04 2.12 2.04 1qboA1 VAL 187 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.62 1qboA1 VAL 187 HG23 -0.24 0.02 -0.37 -0.04 0.95 0.32 1qboA1 VAL 188 H 0.01 0.65 0.24 -0.55 8.24 8.60 1qboA1 VAL 188 HA -0.06 0.28 1.09 -0.75 4.13 4.69 1qboA1 VAL 188 HB 0.02 0.01 0.12 -0.04 2.12 2.23 1qboA1 VAL 188 HG13 -0.10 -0.01 -0.27 -0.04 0.97 0.56 1qboA1 VAL 188 HG23 -0.31 -0.00 -0.20 -0.04 0.95 0.40 1qboA1 CYS 189 H -0.05 0.74 0.31 -0.55 8.50 8.95 1qboA1 CYS 189 HA -0.03 0.21 0.93 -0.75 4.58 4.93 1qboA1 CYS 189 HB2 -0.08 -0.00 0.01 -0.04 2.97 2.86 1qboA1 CYS 189 HB3 -0.07 0.10 -0.07 -0.04 2.97 2.89 1qboA1 SER 190 H -0.02 0.25 0.16 -0.55 8.46 8.30 1qboA1 SER 190 HA -0.02 0.06 0.36 -0.75 4.49 4.13 1qboA1 SER 190 HB2 -0.04 0.14 0.07 -0.04 3.95 4.08 1qboA1 SER 190 HB3 -0.02 0.03 0.21 -0.04 3.93 4.11 1qboA1 GLY 191 H -0.02 0.05 -0.24 -0.55 8.43 7.67 1qboA1 GLY 191 HA2 -0.04 0.00 0.19 -0.51 4.01 3.65 1qboA1 GLY 191 HA3 -0.02 0.07 0.29 -0.51 4.01 3.84 1qboA1 LYS 192 H -0.06 0.29 -0.32 -0.55 8.42 7.78 1qboA1 LYS 192 HA -0.07 0.30 0.92 -0.75 4.32 4.72 1qboA1 LYS 192 HB2 -0.04 -0.02 -0.10 -0.04 1.87 1.67 1qboA1 LYS 192 HB3 -0.03 0.00 -0.22 -0.04 1.79 1.50 1qboA1 LYS 192 HG2 -0.03 0.17 -0.21 -0.04 1.46 1.34 1qboA1 LYS 192 HG3 -0.03 -0.17 -0.06 -0.04 1.46 1.17 1qboA1 LYS 192 HD2 -0.03 0.12 -0.32 -0.04 1.69 1.43 1qboA1 LYS 192 HD3 -0.03 0.20 -0.23 -0.04 1.68 1.58 1qboA1 LYS 192 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1qboA1 LYS 192 HE3 -0.02 -0.11 -0.01 -0.04 2.99 2.81 1qboA1 LEU 193 H -0.06 0.65 0.20 -0.55 8.37 8.62 1qboA1 LEU 193 HA -0.06 0.09 0.71 -0.75 4.35 4.33 1qboA1 LEU 193 HB2 -0.08 0.01 0.03 -0.04 1.64 1.55 1qboA1 LEU 193 HB3 -0.01 0.02 0.16 -0.04 1.64 1.77 1qboA1 LEU 193 HG 0.05 -0.06 -0.27 -0.04 1.64 1.33 1qboA1 LEU 193 HD13 0.01 0.05 0.04 -0.04 0.93 0.98 1qboA1 LEU 193 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 1qboA1 GLN 194 H 0.00 0.57 0.48 -0.55 8.47 8.98 1qboA1 GLN 194 HA 0.03 0.04 0.77 -0.75 4.36 4.45 1qboA1 GLN 194 HB2 -0.06 0.05 0.03 -0.04 2.15 2.14 1qboA1 GLN 194 HB3 -0.18 -0.07 0.03 -0.04 2.02 1.76 1qboA1 GLN 194 HG2 -0.05 0.07 -0.27 -0.04 2.40 2.11 1qboA1 GLN 194 HG3 -0.11 -0.01 -0.04 -0.04 2.39 2.20 1qboA1 GLN 194 HE21 -0.05 0.43 0.07 -0.04 6.97 7.38 1qboA1 GLN 194 HE22 -0.06 0.06 -0.07 -0.04 7.69 7.58 1qboA1 GLY 195 H 0.11 0.41 0.33 -0.55 8.43 8.73 1qboA1 GLY 195 HA2 0.30 0.44 0.94 -0.51 4.01 5.17 1qboA1 GLY 195 HA3 0.33 -0.02 0.23 -0.51 4.01 4.03 1qboA1 ILE 196 H 0.15 0.31 0.26 -0.55 8.25 8.41 1qboA1 ILE 196 HA 0.12 0.48 0.75 -0.75 4.18 4.78 1qboA1 ILE 196 HB 0.07 -0.09 0.07 -0.04 1.89 1.89 1qboA1 ILE 196 HG12 0.08 0.13 -0.21 -0.04 1.49 1.45 1qboA1 ILE 196 HG13 0.10 -0.15 -0.42 -0.04 1.21 0.70 1qboA1 ILE 196 HG23 0.05 0.09 -0.25 -0.04 0.93 0.78 1qboA1 ILE 196 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 1qboA1 VAL 197 H 0.15 0.57 0.09 -0.55 8.24 8.49 1qboA1 VAL 197 HA 0.09 0.04 0.30 -0.75 4.13 3.81 1qboA1 VAL 197 HB 0.11 -0.17 0.15 -0.04 2.12 2.17 1qboA1 VAL 197 HG13 0.04 -0.00 -0.28 -0.04 0.97 0.68 1qboA1 VAL 197 HG23 0.21 0.04 -0.11 -0.04 0.95 1.06 1qboA1 SER 198 H -0.32 0.39 0.42 -0.55 8.46 8.40 1qboA1 SER 198 HA 0.28 0.06 1.01 -0.75 4.49 5.09 1qboA1 SER 198 HB2 0.07 -0.03 0.03 -0.04 3.95 3.98 1qboA1 SER 198 HB3 -0.09 0.06 0.09 -0.04 3.93 3.95 1qboA1 TRP 199 H -0.44 0.46 0.37 -0.55 7.97 7.81 1qboA1 TRP 199 HA -0.14 0.12 0.69 -0.75 4.62 4.53 1qboA1 TRP 199 HB2 -0.17 -0.01 0.22 -0.04 3.23 3.22 1qboA1 TRP 199 HB3 -0.21 0.09 -0.15 -0.04 3.23 2.92 1qboA1 TRP 199 HD1 -0.13 -0.10 -0.12 -0.04 7.22 6.83 1qboA1 TRP 199 HE1 -0.13 -0.02 -0.06 -0.04 10.20 9.95 1qboA1 TRP 199 HE3 -0.24 0.06 -0.01 -0.04 7.59 7.36 1qboA1 TRP 199 HZ2 -0.19 0.07 -0.10 -0.04 7.44 7.18 1qboA1 TRP 199 HZ3 -0.53 0.02 -0.13 -0.04 7.13 6.45 1qboA1 TRP 199 HH2 -0.38 -0.01 -0.13 -0.04 7.19 6.63 1qboA1 GLY 200 H 0.34 0.39 0.27 -0.55 8.43 8.88 1qboA1 GLY 200 HA2 -0.39 0.10 0.28 -0.51 4.01 3.49 1qboA1 GLY 200 HA3 -0.10 0.11 0.44 -0.51 4.01 3.95 1qboA1 SER 201 H 0.18 0.31 0.01 -0.55 8.46 8.41 1qboA1 SER 201 HA 0.18 0.09 0.86 -0.75 4.49 4.87 1qboA1 SER 201 HB2 0.43 0.02 -0.01 -0.04 3.95 4.35 1qboA1 SER 201 HB3 0.21 0.03 0.14 -0.04 3.93 4.27 1qboA1 GLY 202 H 0.09 0.09 0.07 -0.55 8.43 8.14 1qboA1 GLY 202 HA2 0.05 0.03 0.33 -0.51 4.01 3.91 1qboA1 GLY 202 HA3 0.05 0.08 0.46 -0.51 4.01 4.09 1qboA1 CYS 203 H 0.03 0.34 0.19 -0.55 8.50 8.52 1qboA1 CYS 203 HA 0.03 0.14 0.68 -0.75 4.58 4.69 1qboA1 CYS 203 HB2 0.02 0.11 -0.03 -0.04 2.97 3.03 1qboA1 CYS 203 HB3 0.02 0.12 -0.11 -0.04 2.97 2.97 1qboA1 ALA 204 H 0.04 0.22 0.01 -0.55 8.40 8.12 1qboA1 ALA 204 HA 0.06 0.10 0.09 -0.75 4.34 3.83 1qboA1 ALA 204 HB3 0.03 -0.02 -0.25 -0.04 1.41 1.13 1qboA1 GLN 205 H 0.04 0.15 -0.39 -0.55 8.47 7.72 1qboA1 GLN 205 HA 0.02 0.05 0.50 -0.75 4.36 4.18 1qboA1 GLN 205 HB2 0.03 0.12 -0.03 -0.04 2.15 2.23 1qboA1 GLN 205 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 1qboA1 GLN 205 HG2 0.03 0.02 -0.13 -0.04 2.40 2.28 1qboA1 GLN 205 HG3 0.04 0.11 -0.01 -0.04 2.39 2.49 1qboA1 GLN 205 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.90 1qboA1 GLN 205 HE22 0.02 0.00 0.01 -0.04 7.69 7.67 1qboA1 LYS 206 H 0.01 0.08 0.11 -0.55 8.42 8.07 1qboA1 LYS 206 HA 0.02 0.10 0.28 -0.75 4.32 3.96 1qboA1 LYS 206 HB2 0.01 0.07 0.01 -0.04 1.87 1.93 1qboA1 LYS 206 HB3 0.00 -0.05 0.09 -0.04 1.79 1.79 1qboA1 LYS 206 HG2 -0.00 0.02 -0.21 -0.04 1.46 1.23 1qboA1 LYS 206 HG3 0.01 0.07 0.15 -0.04 1.46 1.65 1qboA1 LYS 206 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 1qboA1 LYS 206 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1qboA1 LYS 206 HE2 -0.00 0.02 -0.08 -0.04 2.99 2.88 1qboA1 LYS 206 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1qboA1 ASN 207 H 0.01 0.91 0.39 -0.55 8.53 9.30 1qboA1 ASN 207 HA -0.03 -0.11 0.38 -0.75 4.76 4.24 1qboA1 ASN 207 HB2 -0.04 0.14 -0.14 -0.04 2.88 2.80 1qboA1 ASN 207 HB3 -0.06 0.01 0.20 -0.04 2.79 2.89 1qboA1 ASN 207 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 1qboA1 ASN 207 HD22 -0.02 -0.03 0.07 -0.04 7.74 7.71 1qboA1 LYS 208 H -0.01 0.31 -0.59 -0.55 8.42 7.57 1qboA1 LYS 208 HA -0.21 0.17 0.71 -0.75 4.32 4.23 1qboA1 LYS 208 HB2 0.02 -0.05 -0.04 -0.04 1.87 1.75 1qboA1 LYS 208 HB3 0.09 -0.04 0.12 -0.04 1.79 1.92 1qboA1 LYS 208 HG2 -0.06 0.06 -0.29 -0.04 1.46 1.13 1qboA1 LYS 208 HG3 0.01 0.00 -0.05 -0.04 1.46 1.39 1qboA1 LYS 208 HD2 -0.27 -0.10 0.04 -0.04 1.69 1.32 1qboA1 LYS 208 HD3 -0.43 0.24 0.17 -0.04 1.68 1.63 1qboA1 LYS 208 HE2 0.01 -0.13 0.01 -0.04 2.99 2.84 1qboA1 LYS 208 HE3 -0.18 0.10 0.09 -0.04 2.99 2.95 1qboA1 PRO 209 HA 0.05 0.05 0.46 -0.51 4.44 4.50 1qboA1 PRO 209 HB2 0.05 0.13 -0.12 -0.04 2.28 2.29 1qboA1 PRO 209 HB3 0.03 -0.11 -0.20 -0.04 2.02 1.70 1qboA1 PRO 209 HG2 0.10 0.06 -0.14 -0.04 2.03 2.01 1qboA1 PRO 209 HG3 0.02 -0.04 -0.17 -0.04 2.03 1.79 1qboA1 PRO 209 HD2 -0.11 0.21 -0.03 -0.04 3.68 3.71 1qboA1 PRO 209 HD3 -0.05 0.03 -0.39 -0.04 3.65 3.20 1qboA1 GLY 210 H 0.06 0.20 0.29 -0.55 8.43 8.43 1qboA1 GLY 210 HA2 -0.26 0.16 0.68 -0.51 4.01 4.08 1qboA1 GLY 210 HA3 -0.19 -0.07 0.38 -0.51 4.01 3.62 1qboA1 VAL 211 H -0.83 0.66 0.36 -0.55 8.24 7.88 1qboA1 VAL 211 HA -0.58 0.20 0.87 -0.75 4.13 3.87 1qboA1 VAL 211 HB -2.15 -0.11 0.04 -0.04 2.12 -0.14 1qboA1 VAL 211 HG13 -0.65 -0.00 -0.08 -0.04 0.97 0.20 1qboA1 VAL 211 HG23 -1.59 0.03 -0.20 -0.04 0.95 -0.86 1qboA1 TYR 212 H -0.50 0.73 0.37 -0.55 8.29 8.34 1qboA1 TYR 212 HA -0.25 0.18 0.98 -0.75 4.56 4.71 1qboA1 TYR 212 HB2 -1.72 0.01 -0.07 -0.04 3.06 1.23 1qboA1 TYR 212 HB3 -0.50 -0.04 -0.11 -0.04 2.98 2.29 1qboA1 TYR 212 HD2 -0.28 0.06 -0.39 -0.04 7.15 6.49 1qboA1 TYR 212 HE2 -0.08 0.07 -0.14 -0.04 6.85 6.66 1qboA1 THR 213 H 0.02 0.54 0.32 -0.55 8.28 8.62 1qboA1 THR 213 HA 0.08 0.19 0.67 -0.75 4.39 4.58 1qboA1 THR 213 HB 0.05 -0.06 0.11 -0.04 4.32 4.38 1qboA1 THR 213 HG23 -0.04 -0.02 -0.18 -0.04 1.22 0.93 1qboA1 LYS 214 H 0.25 0.58 0.16 -0.55 8.42 8.85 1qboA1 LYS 214 HA 0.50 0.19 0.61 -0.75 4.32 4.87 1qboA1 LYS 214 HB2 0.31 0.03 -0.36 -0.04 1.87 1.81 1qboA1 LYS 214 HB3 0.21 -0.07 0.12 -0.04 1.79 2.01 1qboA1 LYS 214 HG2 0.12 -0.18 -0.08 -0.04 1.46 1.29 1qboA1 LYS 214 HG3 0.24 0.03 -0.05 -0.04 1.46 1.64 1qboA1 LYS 214 HD2 0.13 0.16 -0.03 -0.04 1.69 1.91 1qboA1 LYS 214 HD3 0.05 -0.05 0.04 -0.04 1.68 1.69 1qboA1 LYS 214 HE2 -0.00 -0.08 0.00 -0.04 2.99 2.87 1qboA1 LYS 214 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 1qboA1 VAL 215 H 0.27 0.64 0.15 -0.55 8.24 8.76 1qboA1 VAL 215 HA 0.34 -0.00 0.27 -0.75 4.13 3.98 1qboA1 VAL 215 HB 0.13 0.08 -0.08 -0.04 2.12 2.21 1qboA1 VAL 215 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.93 1qboA1 VAL 215 HG23 0.14 0.03 -0.29 -0.04 0.95 0.79 1qboA1 CYS 216 H 0.09 0.17 -0.14 -0.55 8.50 8.07 1qboA1 CYS 216 HA 0.05 0.11 0.27 -0.75 4.58 4.25 1qboA1 CYS 216 HB2 -0.00 -0.02 -0.15 -0.04 2.97 2.76 1qboA1 CYS 216 HB3 -0.00 0.07 -0.08 -0.04 2.97 2.92 1qboA1 ASN 217 H 0.04 0.42 -0.48 -0.55 8.53 7.96 1qboA1 ASN 217 HA -0.10 0.11 0.66 -0.75 4.76 4.68 1qboA1 ASN 217 HB2 -0.48 0.14 0.04 -0.04 2.88 2.55 1qboA1 ASN 217 HB3 -0.44 -0.05 0.09 -0.04 2.79 2.34 1qboA1 ASN 217 HD21 -0.03 0.24 0.05 -0.04 7.03 7.24 1qboA1 ASN 217 HD22 -0.14 -0.12 -0.01 -0.04 7.74 7.43 1qboA1 TYR 218 H 0.16 0.73 -0.08 -0.55 8.29 8.55 1qboA1 TYR 218 HA 0.18 0.13 0.88 -0.75 4.56 4.99 1qboA1 TYR 218 HB2 0.16 0.16 0.04 -0.04 3.06 3.37 1qboA1 TYR 218 HB3 0.37 -0.07 0.08 -0.04 2.98 3.32 1qboA1 TYR 218 HD2 0.00 0.04 -0.07 -0.04 7.15 7.07 1qboA1 TYR 218 HE2 -0.47 0.01 -0.05 -0.04 6.85 6.30 1qboA1 VAL 219 H 0.12 0.29 -0.15 -0.55 8.24 7.95 1qboA1 VAL 219 HA 0.11 0.06 0.39 -0.75 4.13 3.93 1qboA1 VAL 219 HB 0.05 0.01 0.07 -0.04 2.12 2.21 1qboA1 VAL 219 HG13 0.02 0.03 -0.09 -0.04 0.97 0.88 1qboA1 VAL 219 HG23 0.06 0.07 -0.00 -0.04 0.95 1.04 1qboA1 SER 220 H 0.09 0.16 -0.17 -0.55 8.46 8.00 1qboA1 SER 220 HA 0.03 0.09 0.53 -0.75 4.49 4.38 1qboA1 SER 220 HB2 0.03 0.05 0.06 -0.04 3.95 4.05 1qboA1 SER 220 HB3 0.04 0.03 0.07 -0.04 3.93 4.02 1qboA1 TRP 221 H 0.32 0.12 -0.26 -0.55 7.97 7.59 1qboA1 TRP 221 HA 0.01 0.06 0.39 -0.75 4.62 4.33 1qboA1 TRP 221 HB2 0.12 -0.00 0.07 -0.04 3.23 3.38 1qboA1 TRP 221 HB3 0.22 0.08 0.10 -0.04 3.23 3.59 1qboA1 TRP 221 HD1 -0.05 0.01 0.02 -0.04 7.22 7.15 1qboA1 TRP 221 HE1 -0.14 0.05 -0.01 -0.04 10.20 10.05 1qboA1 TRP 221 HE3 0.19 0.07 -0.11 -0.04 7.59 7.71 1qboA1 TRP 221 HZ2 -0.05 0.09 -0.24 -0.04 7.44 7.20 1qboA1 TRP 221 HZ3 0.03 -0.01 -0.19 -0.04 7.13 6.92 1qboA1 TRP 221 HH2 0.03 0.04 -0.20 -0.04 7.19 7.02 1qboA1 ILE 222 H 0.23 0.63 -0.12 -0.55 8.25 8.45 1qboA1 ILE 222 HA -0.59 0.01 0.37 -0.75 4.18 3.22 1qboA1 ILE 222 HB 0.01 0.09 0.12 -0.04 1.89 2.08 1qboA1 ILE 222 HG12 0.14 -0.05 -0.05 -0.04 1.49 1.50 1qboA1 ILE 222 HG13 0.43 0.20 0.01 -0.04 1.21 1.81 1qboA1 ILE 222 HG23 -0.16 -0.01 -0.16 -0.04 0.93 0.56 1qboA1 ILE 222 HD13 0.15 -0.02 -0.11 -0.04 0.88 0.86 1qboA1 LYS 223 H -0.09 0.59 -0.11 -0.55 8.42 8.26 1qboA1 LYS 223 HA -0.21 0.02 0.43 -0.75 4.32 3.81 1qboA1 LYS 223 HB2 -0.06 0.06 0.14 -0.04 1.87 1.97 1qboA1 LYS 223 HB3 -0.08 -0.03 0.02 -0.04 1.79 1.66 1qboA1 LYS 223 HG2 -0.08 -0.04 0.01 -0.04 1.46 1.32 1qboA1 LYS 223 HG3 -0.06 0.06 0.07 -0.04 1.46 1.49 1qboA1 LYS 223 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.57 1qboA1 LYS 223 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1qboA1 LYS 223 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 1qboA1 LYS 223 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.91 1qboA1 GLN 224 H -0.15 0.52 -0.18 -0.55 8.47 8.11 1qboA1 GLN 224 HA -0.12 0.05 0.47 -0.75 4.36 4.01 1qboA1 GLN 224 HB2 -0.07 0.09 0.14 -0.04 2.15 2.28 1qboA1 GLN 224 HB3 -0.07 -0.02 -0.00 -0.04 2.02 1.88 1qboA1 GLN 224 HG2 -0.03 -0.02 0.00 -0.04 2.40 2.31 1qboA1 GLN 224 HG3 -0.06 -0.04 -0.05 -0.04 2.39 2.20 1qboA1 GLN 224 HE21 0.04 -0.09 -0.08 -0.04 6.97 6.79 1qboA1 GLN 224 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.61 1qboA1 THR 225 H -0.48 0.54 -0.17 -0.55 8.28 7.62 1qboA1 THR 225 HA -0.32 0.04 0.34 -0.75 4.39 3.70 1qboA1 THR 225 HB -1.09 0.06 0.10 -0.04 4.32 3.35 1qboA1 THR 225 HG23 -0.52 -0.02 -0.14 -0.04 1.22 0.50 1qboA1 ILE 226 H -0.61 0.53 -0.14 -0.55 8.25 7.49 1qboA1 ILE 226 HA -1.29 -0.00 0.38 -0.75 4.18 2.51 1qboA1 ILE 226 HB -0.57 0.21 0.15 -0.04 1.89 1.64 1qboA1 ILE 226 HG12 -3.13 -0.04 -0.03 -0.04 1.49 -1.76 1qboA1 ILE 226 HG13 -1.12 0.05 0.01 -0.04 1.21 0.11 1qboA1 ILE 226 HG23 -0.43 -0.02 -0.12 -0.04 0.93 0.33 1qboA1 ILE 226 HD13 -0.53 -0.03 -0.10 -0.04 0.88 0.18 1qboA1 ALA 227 H -0.26 0.39 -0.32 -0.55 8.40 7.67 1qboA1 ALA 227 HA -0.06 0.02 0.42 -0.75 4.34 3.96 1qboA1 ALA 227 HB3 -0.08 0.02 0.08 -0.04 1.41 1.38 1qboA1 SER 228 H -0.13 0.33 -0.50 -0.55 8.46 7.62 1qboA1 SER 228 HA -0.01 0.17 0.94 -0.75 4.49 4.83 1qboA1 SER 228 HB2 -0.06 0.04 0.00 -0.04 3.95 3.89 1qboA1 SER 228 HB3 -0.02 -0.08 0.15 -0.04 3.93 3.95 1qboA1 ASN 229 H 0.04 0.28 -0.37 -0.55 8.53 7.94 1qboA1 ASN 229 HA 0.11 0.17 0.55 -0.75 4.76 4.83 1qboA1 ASN 229 HB2 0.19 0.14 -0.01 -0.04 2.88 3.16 1qboA1 ASN 229 HB3 0.37 -0.08 -0.00 -0.04 2.79 3.04 1qboA1 ASN 229 HD21 -0.01 -0.09 -0.13 -0.04 7.03 6.76 1qboA1 ASN 229 HD22 -0.09 0.55 -0.10 -0.04 7.74 8.06