============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 4 1.000 28.196 -19.582 47.363 -99.200 -91.000 PHE 19 1.000 33.468 -21.139 40.672 -99.200 -91.000 TYR 37 0.840 37.330 -12.797 60.534 -99.200 -91.000 HIS 41 0.900 32.550 -28.041 50.666 -99.200 -91.000 PHE 50 1.000 16.384 -25.880 40.057 -99.200 -91.000 HIS 63 0.900 25.084 -22.095 56.272 -99.200 -91.000 TYR 76 0.840 24.726 -10.938 50.172 -99.200 -91.000 TYR 96 0.840 15.387 -23.844 44.051 -99.200 -91.000 TYR 99 0.840 21.062 -15.741 49.880 -99.200 -91.000 TYR 100 0.840 20.653 -21.774 55.719 -99.200 -91.000 TRP 109 1.040 37.945 -18.877 63.604 -99.200 -91.000 TRP6 109 1.020 38.860 -17.098 64.884 -99.200 -91.000 PHE 114 1.000 33.775 -16.012 64.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cgqA1 PRO 0 HA -0.19 0.10 0.28 -0.51 4.44 4.11 1cgqA1 PRO 0 HB2 -0.40 -0.09 -0.07 -0.04 2.28 1.67 1cgqA1 PRO 0 HB3 -0.40 0.03 0.04 -0.04 2.02 1.66 1cgqA1 PRO 0 HG2 -2.08 -0.05 0.02 -0.04 2.03 -0.12 1cgqA1 PRO 0 HG3 -1.52 -0.00 0.04 -0.04 2.03 0.51 1cgqA1 PRO 0 HD2 -0.54 -0.08 0.14 -0.04 3.68 3.16 1cgqA1 PRO 0 HD3 -0.75 -0.01 0.07 -0.04 3.65 2.92 1cgqA1 ALA 1 H -0.03 0.61 0.28 -0.55 8.40 8.72 1cgqA1 ALA 1 HA 0.01 0.23 0.81 -0.75 4.34 4.64 1cgqA1 ALA 1 HB3 -0.03 0.00 -0.03 -0.04 1.41 1.31 1cgqA1 MET 2 H 0.12 0.63 0.41 -0.55 8.47 9.08 1cgqA1 MET 2 HA 0.10 0.29 1.04 -0.75 4.52 5.19 1cgqA1 MET 2 HB2 0.12 -0.10 0.06 -0.04 2.15 2.20 1cgqA1 MET 2 HB3 0.09 -0.00 -0.05 -0.04 2.03 2.02 1cgqA1 MET 2 HG2 0.06 0.00 -0.06 -0.04 2.63 2.58 1cgqA1 MET 2 HG3 0.06 -0.01 -0.41 -0.04 2.56 2.16 1cgqA1 MET 2 HE3 0.05 0.03 -0.16 -0.04 2.10 1.97 1cgqA1 PHE 3 H 0.18 0.57 0.37 -0.55 8.34 8.91 1cgqA1 PHE 3 HA 0.05 0.39 1.26 -0.75 4.62 5.56 1cgqA1 PHE 3 HB2 -0.02 -0.00 -0.09 -0.04 3.15 2.99 1cgqA1 PHE 3 HB3 -0.01 -0.04 0.13 -0.04 3.06 3.09 1cgqA1 PHE 3 HD2 -0.04 -0.01 -0.10 -0.04 7.28 7.09 1cgqA1 PHE 3 HE2 -0.03 -0.05 -0.16 -0.04 7.38 7.09 1cgqA1 PHE 3 HZ 0.02 -0.02 -0.13 -0.04 7.32 7.15 1cgqA1 ILE 4 H -0.43 0.54 0.42 -0.55 8.25 8.23 1cgqA1 ILE 4 HA -0.26 0.34 1.17 -0.75 4.18 4.68 1cgqA1 ILE 4 HB -0.17 -0.08 0.07 -0.04 1.89 1.68 1cgqA1 ILE 4 HG12 0.02 0.03 -0.05 -0.04 1.49 1.45 1cgqA1 ILE 4 HG13 0.02 0.00 -0.07 -0.04 1.21 1.11 1cgqA1 ILE 4 HG23 -0.31 -0.00 -0.08 -0.04 0.93 0.50 1cgqA1 ILE 4 HD13 0.10 0.02 -0.39 -0.04 0.88 0.57 1cgqA1 VAL 5 H -0.28 0.58 0.38 -0.55 8.24 8.37 1cgqA1 VAL 5 HA -0.24 0.17 0.97 -0.75 4.13 4.27 1cgqA1 VAL 5 HB 0.02 -0.11 0.17 -0.04 2.12 2.15 1cgqA1 VAL 5 HG13 0.08 0.01 -0.22 -0.04 0.97 0.79 1cgqA1 VAL 5 HG23 0.00 0.02 -0.14 -0.04 0.95 0.79 1cgqA1 ASN 6 H -0.07 0.56 0.25 -0.55 8.53 8.73 1cgqA1 ASN 6 HA -0.07 0.20 0.97 -0.75 4.76 5.10 1cgqA1 ASN 6 HB2 -0.02 0.02 0.27 -0.04 2.88 3.11 1cgqA1 ASN 6 HB3 -0.03 0.01 0.04 -0.04 2.79 2.78 1cgqA1 ASN 6 HD21 -0.11 -0.04 -0.06 -0.04 7.03 6.78 1cgqA1 ASN 6 HD22 -0.08 0.07 0.04 -0.04 7.74 7.74 1cgqA1 THR 7 H -0.02 0.73 0.30 -0.55 8.28 8.74 1cgqA1 THR 7 HA 0.00 0.21 0.91 -0.75 4.39 4.76 1cgqA1 THR 7 HB 0.00 -0.00 -0.23 -0.04 4.32 4.05 1cgqA1 THR 7 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 1cgqA1 ASN 8 H -0.01 0.27 0.19 -0.55 8.53 8.44 1cgqA1 ASN 8 HA -0.00 0.12 0.78 -0.75 4.76 4.90 1cgqA1 ASN 8 HB2 -0.00 0.03 0.16 -0.04 2.88 3.03 1cgqA1 ASN 8 HB3 0.01 -0.01 0.06 -0.04 2.79 2.80 1cgqA1 ASN 8 HD21 -0.00 0.38 -0.53 -0.04 7.03 6.84 1cgqA1 ASN 8 HD22 0.01 0.04 -0.07 -0.04 7.74 7.67 1cgqA1 VAL 9 H -0.02 0.00 -0.12 -0.55 8.24 7.55 1cgqA1 VAL 9 HA -0.03 0.14 0.50 -0.75 4.13 3.99 1cgqA1 VAL 9 HB -0.05 -0.10 0.05 -0.04 2.12 1.98 1cgqA1 VAL 9 HG13 -0.07 0.04 -0.11 -0.04 0.97 0.79 1cgqA1 VAL 9 HG23 -0.04 0.02 0.04 -0.04 0.95 0.93 1cgqA1 PRO 10 HA -0.01 0.05 0.62 -0.51 4.44 4.58 1cgqA1 PRO 10 HB2 -0.01 -0.11 0.05 -0.04 2.28 2.16 1cgqA1 PRO 10 HB3 -0.01 0.11 0.15 -0.04 2.02 2.23 1cgqA1 PRO 10 HG2 -0.03 -0.05 0.08 -0.04 2.03 2.00 1cgqA1 PRO 10 HG3 -0.02 0.09 0.09 -0.04 2.03 2.15 1cgqA1 PRO 10 HD2 -0.03 0.13 0.26 -0.04 3.68 4.00 1cgqA1 PRO 10 HD3 -0.02 0.23 0.25 -0.04 3.65 4.07 1cgqA1 ARG 11 H -0.01 0.18 0.17 -0.55 8.46 8.24 1cgqA1 ARG 11 HA -0.01 0.09 0.36 -0.75 4.34 4.03 1cgqA1 ARG 11 HB2 0.01 0.05 0.12 -0.04 1.90 2.04 1cgqA1 ARG 11 HB3 0.00 -0.05 0.14 -0.04 1.80 1.85 1cgqA1 ARG 11 HG2 0.01 0.00 -0.01 -0.04 1.67 1.63 1cgqA1 ARG 11 HG3 0.01 0.03 -0.21 -0.04 1.67 1.46 1cgqA1 ARG 11 HD2 0.02 0.00 0.08 -0.04 3.22 3.28 1cgqA1 ARG 11 HD3 0.02 0.03 0.05 -0.04 3.22 3.28 1cgqA1 ALA 12 H -0.01 0.04 -0.23 -0.55 8.40 7.65 1cgqA1 ALA 12 HA -0.01 0.10 0.37 -0.75 4.34 4.05 1cgqA1 ALA 12 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 1cgqA1 SER 13 H -0.04 0.43 -0.47 -0.55 8.46 7.84 1cgqA1 SER 13 HA -0.05 0.10 0.62 -0.75 4.49 4.41 1cgqA1 SER 13 HB2 -0.06 0.12 0.02 -0.04 3.95 3.99 1cgqA1 SER 13 HB3 -0.07 0.05 0.10 -0.04 3.93 3.98 1cgqA1 VAL 14 H -0.06 0.37 -0.28 -0.55 8.24 7.71 1cgqA1 VAL 14 HA -0.28 0.11 0.57 -0.75 4.13 3.78 1cgqA1 VAL 14 HB -0.02 0.08 0.18 -0.04 2.12 2.31 1cgqA1 VAL 14 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.78 1cgqA1 VAL 14 HG23 -0.08 -0.01 -0.06 -0.04 0.95 0.77 1cgqA1 PRO 15 HA -0.01 0.06 0.45 -0.51 4.44 4.42 1cgqA1 PRO 15 HB2 0.03 0.06 0.00 -0.04 2.28 2.33 1cgqA1 PRO 15 HB3 -0.02 0.09 0.11 -0.04 2.02 2.16 1cgqA1 PRO 15 HG2 0.05 -0.17 0.00 -0.04 2.03 1.87 1cgqA1 PRO 15 HG3 -0.05 0.08 0.08 -0.04 2.03 2.10 1cgqA1 PRO 15 HD2 -0.48 -0.07 0.19 -0.04 3.68 3.29 1cgqA1 PRO 15 HD3 -0.19 0.57 0.30 -0.04 3.65 4.28 1cgqA1 ASP 16 H 0.03 0.13 0.17 -0.55 8.40 8.18 1cgqA1 ASP 16 HA 0.06 0.02 0.50 -0.75 4.63 4.45 1cgqA1 ASP 16 HB2 0.03 0.02 0.15 -0.04 2.71 2.86 1cgqA1 ASP 16 HB3 0.03 -0.02 0.05 -0.04 2.70 2.73 1cgqA1 GLY 17 H 0.07 0.11 0.19 -0.55 8.43 8.26 1cgqA1 GLY 17 HA2 0.05 -0.04 0.34 -0.51 4.01 3.86 1cgqA1 GLY 17 HA3 0.06 0.23 0.56 -0.51 4.01 4.35 1cgqA1 PHE 18 H 0.22 0.49 -0.25 -0.55 8.34 8.25 1cgqA1 PHE 18 HA 0.03 0.08 0.25 -0.75 4.62 4.22 1cgqA1 PHE 18 HB2 0.02 0.29 0.04 -0.04 3.15 3.46 1cgqA1 PHE 18 HB3 0.03 -0.07 0.05 -0.04 3.06 3.04 1cgqA1 PHE 18 HD2 0.04 -0.01 -0.07 -0.04 7.28 7.20 1cgqA1 PHE 18 HE2 0.05 0.01 -0.12 -0.04 7.38 7.27 1cgqA1 PHE 18 HZ 0.08 -0.00 -0.14 -0.04 7.32 7.22 1cgqA1 LEU 19 H 0.11 0.12 -0.11 -0.55 8.37 7.94 1cgqA1 LEU 19 HA -0.14 0.10 0.33 -0.75 4.35 3.89 1cgqA1 LEU 19 HB2 0.05 -0.04 0.07 -0.04 1.64 1.67 1cgqA1 LEU 19 HB3 0.02 0.06 -0.04 -0.04 1.64 1.64 1cgqA1 LEU 19 HG 0.05 0.00 -0.08 -0.04 1.64 1.57 1cgqA1 LEU 19 HD13 0.17 -0.01 -0.03 -0.04 0.93 1.02 1cgqA1 LEU 19 HD23 0.07 0.02 0.01 -0.04 0.89 0.95 1cgqA1 SER 20 H 0.01 0.07 -0.31 -0.55 8.46 7.68 1cgqA1 SER 20 HA -0.01 0.08 0.44 -0.75 4.49 4.24 1cgqA1 SER 20 HB2 0.01 0.11 0.11 -0.04 3.95 4.14 1cgqA1 SER 20 HB3 0.00 0.02 0.01 -0.04 3.93 3.92 1cgqA1 GLU 21 H -0.03 0.62 -0.09 -0.55 8.60 8.56 1cgqA1 GLU 21 HA -0.02 0.01 0.39 -0.75 4.29 3.91 1cgqA1 GLU 21 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 1cgqA1 GLU 21 HB3 -0.04 0.11 0.10 -0.04 1.99 2.13 1cgqA1 GLU 21 HG2 -0.03 -0.02 -0.19 -0.04 2.34 2.06 1cgqA1 GLU 21 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.27 1cgqA1 LEU 22 H -0.22 0.54 -0.16 -0.55 8.37 7.98 1cgqA1 LEU 22 HA -0.18 0.01 0.33 -0.75 4.35 3.77 1cgqA1 LEU 22 HB2 -0.20 0.08 0.10 -0.04 1.64 1.58 1cgqA1 LEU 22 HB3 -0.09 -0.02 -0.08 -0.04 1.64 1.41 1cgqA1 LEU 22 HG -0.86 0.11 -0.02 -0.04 1.64 0.84 1cgqA1 LEU 22 HD13 -0.25 -0.02 -0.13 -0.04 0.93 0.49 1cgqA1 LEU 22 HD23 -0.20 -0.01 -0.07 -0.04 0.89 0.57 1cgqA1 THR 23 H -0.07 0.50 -0.22 -0.55 8.28 7.94 1cgqA1 THR 23 HA -0.03 0.02 0.27 -0.75 4.39 3.89 1cgqA1 THR 23 HB -0.02 0.07 0.19 -0.04 4.32 4.52 1cgqA1 THR 23 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1cgqA1 GLN 24 H -0.04 0.55 -0.15 -0.55 8.47 8.28 1cgqA1 GLN 24 HA -0.03 0.01 0.41 -0.75 4.36 4.01 1cgqA1 GLN 24 HB2 -0.02 0.08 0.15 -0.04 2.15 2.31 1cgqA1 GLN 24 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 1cgqA1 GLN 24 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.30 1cgqA1 GLN 24 HG3 -0.02 0.35 0.12 -0.04 2.39 2.80 1cgqA1 GLN 24 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 1cgqA1 GLN 24 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.62 1cgqA1 GLN 25 H -0.06 0.71 0.01 -0.55 8.47 8.59 1cgqA1 GLN 25 HA -0.03 0.01 0.46 -0.75 4.36 4.05 1cgqA1 GLN 25 HB2 -0.09 0.09 0.09 -0.04 2.15 2.20 1cgqA1 GLN 25 HB3 -0.05 -0.06 -0.02 -0.04 2.02 1.85 1cgqA1 GLN 25 HG2 -0.04 0.17 0.07 -0.04 2.40 2.57 1cgqA1 GLN 25 HG3 -0.03 -0.03 -0.03 -0.04 2.39 2.25 1cgqA1 GLN 25 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1cgqA1 GLN 25 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 1cgqA1 LEU 26 H -0.09 0.58 -0.26 -0.55 8.37 8.06 1cgqA1 LEU 26 HA -0.13 0.01 0.49 -0.75 4.35 3.96 1cgqA1 LEU 26 HB2 -0.10 0.19 0.06 -0.04 1.64 1.74 1cgqA1 LEU 26 HB3 -0.13 -0.04 -0.09 -0.04 1.64 1.34 1cgqA1 LEU 26 HG -0.27 0.00 -0.04 -0.04 1.64 1.29 1cgqA1 LEU 26 HD13 -0.28 -0.01 -0.14 -0.04 0.93 0.46 1cgqA1 LEU 26 HD23 -0.38 -0.02 -0.07 -0.04 0.89 0.39 1cgqA1 ALA 27 H -0.05 0.49 -0.14 -0.55 8.40 8.15 1cgqA1 ALA 27 HA -0.02 0.04 0.39 -0.75 4.34 4.00 1cgqA1 ALA 27 HB3 -0.02 0.04 0.10 -0.04 1.41 1.50 1cgqA1 GLN 28 H -0.02 0.48 -0.19 -0.55 8.47 8.19 1cgqA1 GLN 28 HA -0.00 0.01 0.34 -0.75 4.36 3.95 1cgqA1 GLN 28 HB2 -0.01 0.19 0.18 -0.04 2.15 2.47 1cgqA1 GLN 28 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 1cgqA1 GLN 28 HG2 0.00 -0.01 -0.07 -0.04 2.40 2.27 1cgqA1 GLN 28 HG3 -0.00 -0.04 0.03 -0.04 2.39 2.34 1cgqA1 GLN 28 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.87 1cgqA1 GLN 28 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.60 1cgqA1 ALA 29 H -0.01 0.57 -0.09 -0.55 8.40 8.32 1cgqA1 ALA 29 HA 0.07 0.00 0.41 -0.75 4.34 4.06 1cgqA1 ALA 29 HB3 0.11 -0.02 0.07 -0.04 1.41 1.53 1cgqA1 THR 30 H -0.01 0.53 -0.23 -0.55 8.28 8.02 1cgqA1 THR 30 HA 0.15 0.06 0.58 -0.75 4.39 4.43 1cgqA1 THR 30 HB -0.02 -0.03 -0.04 -0.04 4.32 4.20 1cgqA1 THR 30 HG23 -0.22 -0.01 -0.04 -0.04 1.22 0.90 1cgqA1 GLY 31 H 0.01 0.32 -0.34 -0.55 8.43 7.87 1cgqA1 GLY 31 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 1cgqA1 GLY 31 HA3 0.01 -0.03 0.40 -0.51 4.01 3.88 1cgqA1 LYS 32 H -0.01 0.42 0.07 -0.55 8.42 8.34 1cgqA1 LYS 32 HA 0.00 0.15 0.76 -0.75 4.32 4.48 1cgqA1 LYS 32 HB2 -0.01 -0.06 -0.07 -0.04 1.87 1.69 1cgqA1 LYS 32 HB3 0.01 0.02 -0.04 -0.04 1.79 1.74 1cgqA1 LYS 32 HG2 -0.07 0.00 -0.05 -0.04 1.46 1.30 1cgqA1 LYS 32 HG3 -0.03 0.10 -0.42 -0.04 1.46 1.06 1cgqA1 LYS 32 HD2 -0.05 -0.07 -0.22 -0.04 1.69 1.30 1cgqA1 LYS 32 HD3 -0.09 -0.04 -0.23 -0.04 1.68 1.27 1cgqA1 LYS 32 HE2 -0.05 -0.01 -0.17 -0.04 2.99 2.72 1cgqA1 LYS 32 HE3 -0.07 -0.05 -0.17 -0.04 2.99 2.66 1cgqA1 PRO 33 HA 0.00 0.12 0.49 -0.51 4.44 4.54 1cgqA1 PRO 33 HB2 -0.04 -0.13 0.01 -0.04 2.28 2.07 1cgqA1 PRO 33 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1cgqA1 PRO 33 HG2 0.23 0.02 0.07 -0.04 2.03 2.31 1cgqA1 PRO 33 HG3 0.07 0.06 0.07 -0.04 2.03 2.19 1cgqA1 PRO 33 HD2 0.11 0.13 0.21 -0.04 3.68 4.08 1cgqA1 PRO 33 HD3 0.04 0.21 0.11 -0.04 3.65 3.97 1cgqA1 PRO 34 HA -0.02 0.15 0.40 -0.51 4.44 4.46 1cgqA1 PRO 34 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.21 1cgqA1 PRO 34 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1cgqA1 PRO 34 HG2 -0.02 0.02 0.08 -0.04 2.03 2.06 1cgqA1 PRO 34 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 1cgqA1 PRO 34 HD2 -0.03 0.06 0.22 -0.04 3.68 3.89 1cgqA1 PRO 34 HD3 -0.01 0.21 0.23 -0.04 3.65 4.03 1cgqA1 GLN 35 H -0.10 0.07 -0.28 -0.55 8.47 7.62 1cgqA1 GLN 35 HA -0.10 0.05 0.32 -0.75 4.36 3.88 1cgqA1 GLN 35 HB2 -0.40 -0.01 -0.02 -0.04 2.15 1.68 1cgqA1 GLN 35 HB3 -0.36 0.03 -0.02 -0.04 2.02 1.63 1cgqA1 GLN 35 HG2 -0.13 0.01 0.01 -0.04 2.40 2.25 1cgqA1 GLN 35 HG3 -0.09 0.01 0.03 -0.04 2.39 2.30 1cgqA1 GLN 35 HE21 -0.04 0.00 0.02 -0.04 6.97 6.91 1cgqA1 GLN 35 HE22 -0.05 0.01 0.01 -0.04 7.69 7.62 1cgqA1 TYR 36 H -0.07 0.33 -0.49 -0.55 8.29 7.51 1cgqA1 TYR 36 HA -0.11 0.14 0.76 -0.75 4.56 4.59 1cgqA1 TYR 36 HB2 -0.12 0.15 0.03 -0.04 3.06 3.07 1cgqA1 TYR 36 HB3 -0.20 -0.09 0.14 -0.04 2.98 2.79 1cgqA1 TYR 36 HD2 -0.23 0.03 0.02 -0.04 7.15 6.92 1cgqA1 TYR 36 HE2 -0.44 -0.02 -0.03 -0.04 6.85 6.32 1cgqA1 ILE 37 H 0.01 0.49 -0.22 -0.55 8.25 7.98 1cgqA1 ILE 37 HA 0.03 0.26 0.90 -0.75 4.18 4.61 1cgqA1 ILE 37 HB -0.00 0.02 0.15 -0.04 1.89 2.02 1cgqA1 ILE 37 HG12 0.01 0.04 -0.12 -0.04 1.49 1.37 1cgqA1 ILE 37 HG13 -0.02 -0.01 -0.11 -0.04 1.21 1.03 1cgqA1 ILE 37 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 1cgqA1 ILE 37 HD13 -0.02 -0.00 -0.23 -0.04 0.88 0.58 1cgqA1 ALA 38 H 0.05 0.59 0.45 -0.55 8.40 8.94 1cgqA1 ALA 38 HA 0.05 0.13 0.87 -0.75 4.34 4.64 1cgqA1 ALA 38 HB3 0.07 -0.00 0.07 -0.04 1.41 1.50 1cgqA1 VAL 39 H 0.06 0.23 0.20 -0.55 8.24 8.18 1cgqA1 VAL 39 HA 0.13 0.26 1.02 -0.75 4.13 4.79 1cgqA1 VAL 39 HB 0.04 -0.03 0.05 -0.04 2.12 2.14 1cgqA1 VAL 39 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 1cgqA1 VAL 39 HG23 0.06 -0.00 -0.29 -0.04 0.95 0.68 1cgqA1 HIS 40 H 0.09 0.64 0.34 -0.55 8.41 8.93 1cgqA1 HIS 40 HA 0.01 0.09 0.83 -0.75 4.63 4.82 1cgqA1 HIS 40 HB2 0.00 0.02 -0.18 -0.04 3.26 3.06 1cgqA1 HIS 40 HB3 -0.04 -0.02 0.14 -0.04 3.20 3.24 1cgqA1 HIS 40 HD2 0.01 0.02 0.00 -0.04 6.97 6.96 1cgqA1 HIS 40 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.63 1cgqA1 VAL 41 H 0.20 0.22 0.17 -0.55 8.24 8.29 1cgqA1 VAL 41 HA -0.01 0.16 1.05 -0.75 4.13 4.57 1cgqA1 VAL 41 HB 0.16 -0.03 0.12 -0.04 2.12 2.33 1cgqA1 VAL 41 HG13 0.15 0.01 -0.15 -0.04 0.97 0.94 1cgqA1 VAL 41 HG23 0.24 -0.02 -0.15 -0.04 0.95 0.98 1cgqA1 VAL 42 H -0.08 0.71 0.28 -0.55 8.24 8.61 1cgqA1 VAL 42 HA 0.00 0.21 1.08 -0.75 4.13 4.67 1cgqA1 VAL 42 HB -0.12 -0.05 0.36 -0.04 2.12 2.27 1cgqA1 VAL 42 HG13 -0.02 0.02 0.01 -0.04 0.97 0.94 1cgqA1 VAL 42 HG23 -0.36 -0.01 -0.18 -0.04 0.95 0.36 1cgqA1 PRO 43 HA -0.01 0.13 0.63 -0.51 4.44 4.68 1cgqA1 PRO 43 HB2 -0.00 -0.10 -0.03 -0.04 2.28 2.10 1cgqA1 PRO 43 HB3 -0.01 0.13 -0.09 -0.04 2.02 2.00 1cgqA1 PRO 43 HG2 0.02 -0.02 0.04 -0.04 2.03 2.02 1cgqA1 PRO 43 HG3 0.02 0.05 -0.02 -0.04 2.03 2.03 1cgqA1 PRO 43 HD2 0.03 0.13 0.19 -0.04 3.68 3.99 1cgqA1 PRO 43 HD3 0.04 0.09 -0.37 -0.04 3.65 3.37 1cgqA1 ASP 44 H -0.01 0.61 0.04 -0.55 8.40 8.49 1cgqA1 ASP 44 HA -0.01 0.08 0.18 -0.75 4.63 4.14 1cgqA1 ASP 44 HB2 0.00 0.15 -0.15 -0.04 2.71 2.67 1cgqA1 ASP 44 HB3 0.00 -0.01 0.21 -0.04 2.70 2.86 1cgqA1 GLN 45 H -0.00 0.53 -0.02 -0.55 8.47 8.43 1cgqA1 GLN 45 HA 0.00 0.08 0.55 -0.75 4.36 4.24 1cgqA1 GLN 45 HB2 -0.00 -0.07 -0.36 -0.04 2.15 1.68 1cgqA1 GLN 45 HB3 0.00 -0.04 -0.17 -0.04 2.02 1.76 1cgqA1 GLN 45 HG2 -0.01 0.28 -0.14 -0.04 2.40 2.49 1cgqA1 GLN 45 HG3 -0.02 -0.14 -0.00 -0.04 2.39 2.19 1cgqA1 GLN 45 HE21 0.00 -0.11 -0.08 -0.04 6.97 6.75 1cgqA1 GLN 45 HE22 0.00 0.49 -0.22 -0.04 7.69 7.91 1cgqA1 LEU 46 H 0.00 0.14 0.09 -0.55 8.37 8.06 1cgqA1 LEU 46 HA 0.01 0.12 0.61 -0.75 4.35 4.33 1cgqA1 LEU 46 HB2 0.00 0.02 0.13 -0.04 1.64 1.75 1cgqA1 LEU 46 HB3 0.01 -0.03 0.21 -0.04 1.64 1.78 1cgqA1 LEU 46 HG 0.01 0.01 -0.08 -0.04 1.64 1.53 1cgqA1 LEU 46 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1cgqA1 LEU 46 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1cgqA1 MET 47 H 0.01 0.34 0.13 -0.55 8.47 8.40 1cgqA1 MET 47 HA 0.02 0.16 0.80 -0.75 4.52 4.74 1cgqA1 MET 47 HB2 0.03 0.01 -0.22 -0.04 2.15 1.93 1cgqA1 MET 47 HB3 0.04 0.00 -0.11 -0.04 2.03 1.93 1cgqA1 MET 47 HG2 0.02 0.08 -0.40 -0.04 2.63 2.28 1cgqA1 MET 47 HG3 0.01 -0.07 -0.91 -0.04 2.56 1.55 1cgqA1 MET 47 HE3 0.04 0.01 -0.15 -0.04 2.10 1.96 1cgqA1 ALA 48 H 0.03 0.28 0.12 -0.55 8.40 8.28 1cgqA1 ALA 48 HA 0.05 0.36 0.61 -0.75 4.34 4.60 1cgqA1 ALA 48 HB3 0.01 -0.03 -0.21 -0.04 1.41 1.15 1cgqA1 PHE 49 H 0.13 0.80 0.20 -0.55 8.34 8.92 1cgqA1 PHE 49 HA -0.05 0.10 0.80 -0.75 4.62 4.71 1cgqA1 PHE 49 HB2 -0.08 0.02 -0.10 -0.04 3.15 2.95 1cgqA1 PHE 49 HB3 -0.07 0.05 0.12 -0.04 3.06 3.11 1cgqA1 PHE 49 HD2 -0.15 -0.01 -0.18 -0.04 7.28 6.90 1cgqA1 PHE 49 HE2 -0.57 -0.00 -0.15 -0.04 7.38 6.62 1cgqA1 PHE 49 HZ -1.06 0.03 -0.16 -0.04 7.32 6.08 1cgqA1 GLY 50 H -0.24 0.19 0.09 -0.55 8.43 7.92 1cgqA1 GLY 50 HA2 -0.03 0.04 0.34 -0.51 4.01 3.84 1cgqA1 GLY 50 HA3 0.09 0.12 0.39 -0.51 4.01 4.11 1cgqA1 GLY 51 H -0.01 0.03 -0.45 -0.55 8.43 7.46 1cgqA1 GLY 51 HA2 0.01 -0.01 0.19 -0.51 4.01 3.69 1cgqA1 GLY 51 HA3 0.01 0.12 0.44 -0.51 4.01 4.08 1cgqA1 SER 52 H 0.06 0.46 -0.43 -0.55 8.46 8.00 1cgqA1 SER 52 HA 0.02 0.15 0.83 -0.75 4.49 4.73 1cgqA1 SER 52 HB2 0.03 0.03 0.01 -0.04 3.95 3.97 1cgqA1 SER 52 HB3 0.05 0.20 0.10 -0.04 3.93 4.24 1cgqA1 SER 53 H 0.01 0.14 0.13 -0.55 8.46 8.20 1cgqA1 SER 53 HA 0.03 0.27 0.96 -0.75 4.49 4.99 1cgqA1 SER 53 HB2 0.01 0.03 0.23 -0.04 3.95 4.18 1cgqA1 SER 53 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 1cgqA1 GLU 54 H 0.01 -0.03 -0.26 -0.55 8.60 7.77 1cgqA1 GLU 54 HA -0.01 0.08 0.53 -0.75 4.29 4.14 1cgqA1 GLU 54 HB2 -0.02 0.02 -0.02 -0.04 2.09 2.02 1cgqA1 GLU 54 HB3 -0.02 0.08 0.11 -0.04 1.99 2.11 1cgqA1 GLU 54 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 1cgqA1 GLU 54 HG3 -0.00 -0.15 0.04 -0.04 2.34 2.19 1cgqA1 PRO 55 HA -0.03 -0.06 0.36 -0.51 4.44 4.21 1cgqA1 PRO 55 HB2 -0.05 -0.02 0.12 -0.04 2.28 2.30 1cgqA1 PRO 55 HB3 -0.04 0.06 0.02 -0.04 2.02 2.02 1cgqA1 PRO 55 HG2 -0.03 0.11 0.12 -0.04 2.03 2.19 1cgqA1 PRO 55 HG3 -0.03 0.02 0.09 -0.04 2.03 2.08 1cgqA1 PRO 55 HD2 -0.03 0.06 0.21 -0.04 3.68 3.88 1cgqA1 PRO 55 HD3 -0.02 0.09 0.23 -0.04 3.65 3.91 1cgqA1 CYS 56 H -0.03 0.09 0.26 -0.55 8.50 8.28 1cgqA1 CYS 56 HA -0.16 0.20 0.63 -0.75 4.58 4.49 1cgqA1 CYS 56 HB2 -0.08 0.10 0.16 -0.04 2.97 3.11 1cgqA1 CYS 56 HB3 -0.07 0.09 -0.17 -0.04 2.97 2.77 1cgqA1 ALA 57 H -0.07 0.61 0.38 -0.55 8.40 8.77 1cgqA1 ALA 57 HA 0.02 0.29 0.78 -0.75 4.34 4.68 1cgqA1 ALA 57 HB3 0.02 -0.02 -0.08 -0.04 1.41 1.29 1cgqA1 LEU 58 H 0.03 0.61 0.33 -0.55 8.37 8.80 1cgqA1 LEU 58 HA 0.15 0.11 0.92 -0.75 4.35 4.77 1cgqA1 LEU 58 HB2 0.05 -0.02 0.18 -0.04 1.64 1.81 1cgqA1 LEU 58 HB3 0.08 0.00 0.06 -0.04 1.64 1.75 1cgqA1 LEU 58 HG 0.12 -0.02 -0.19 -0.04 1.64 1.51 1cgqA1 LEU 58 HD13 0.07 -0.00 -0.01 -0.04 0.93 0.94 1cgqA1 LEU 58 HD23 0.25 0.03 0.08 -0.04 0.89 1.20 1cgqA1 CYS 59 H 0.07 0.66 0.34 -0.55 8.50 9.02 1cgqA1 CYS 59 HA -0.14 0.25 1.08 -0.75 4.58 5.01 1cgqA1 CYS 59 HB2 0.09 -0.09 0.06 -0.04 2.97 2.99 1cgqA1 CYS 59 HB3 -0.28 0.12 0.19 -0.04 2.97 2.96 1cgqA1 SER 60 H -0.25 0.47 0.41 -0.55 8.46 8.55 1cgqA1 SER 60 HA -0.04 0.22 1.01 -0.75 4.49 4.93 1cgqA1 SER 60 HB2 0.09 -0.07 0.06 -0.04 3.95 4.00 1cgqA1 SER 60 HB3 0.11 0.04 -0.06 -0.04 3.93 3.97 1cgqA1 LEU 61 H -0.08 0.66 0.28 -0.55 8.37 8.68 1cgqA1 LEU 61 HA 0.26 0.36 1.06 -0.75 4.35 5.27 1cgqA1 LEU 61 HB2 0.22 -0.03 -0.06 -0.04 1.64 1.74 1cgqA1 LEU 61 HB3 0.13 -0.08 0.12 -0.04 1.64 1.76 1cgqA1 LEU 61 HG 0.08 0.02 -0.26 -0.04 1.64 1.43 1cgqA1 LEU 61 HD13 0.03 0.06 -0.11 -0.04 0.93 0.87 1cgqA1 LEU 61 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.57 1cgqA1 HIS 62 H 0.29 0.59 0.31 -0.55 8.41 9.05 1cgqA1 HIS 62 HA 0.23 0.15 0.99 -0.75 4.63 5.24 1cgqA1 HIS 62 HB2 0.06 -0.02 0.16 -0.04 3.26 3.41 1cgqA1 HIS 62 HB3 0.06 0.01 -0.01 -0.04 3.20 3.22 1cgqA1 HIS 62 HD2 -0.16 -0.01 -0.05 -0.04 6.97 6.70 1cgqA1 HIS 62 HE1 -0.10 -0.01 -0.11 -0.04 7.75 7.49 1cgqA1 SER 63 H 0.14 0.67 0.38 -0.55 8.46 9.12 1cgqA1 SER 63 HA 0.02 0.24 0.99 -0.75 4.49 4.99 1cgqA1 SER 63 HB2 0.02 -0.09 -0.27 -0.04 3.95 3.57 1cgqA1 SER 63 HB3 0.06 -0.07 -0.07 -0.04 3.93 3.82 1cgqA1 ILE 64 H -0.09 0.67 0.23 -0.55 8.25 8.52 1cgqA1 ILE 64 HA -0.02 0.20 0.79 -0.75 4.18 4.40 1cgqA1 ILE 64 HB -0.22 0.12 0.26 -0.04 1.89 2.01 1cgqA1 ILE 64 HG12 -0.05 -0.03 -0.20 -0.04 1.49 1.18 1cgqA1 ILE 64 HG13 -0.17 0.07 -0.02 -0.04 1.21 1.06 1cgqA1 ILE 64 HG23 -0.09 -0.02 0.00 -0.04 0.93 0.78 1cgqA1 ILE 64 HD13 -0.29 -0.03 -0.01 -0.04 0.88 0.51 1cgqA1 GLY 65 H 0.01 0.11 0.13 -0.55 8.43 8.13 1cgqA1 GLY 65 HA2 0.00 -0.07 0.34 -0.51 4.01 3.77 1cgqA1 GLY 65 HA3 -0.02 0.12 0.38 -0.51 4.01 3.99 1cgqA1 LYS 66 H 0.00 0.09 0.14 -0.55 8.42 8.10 1cgqA1 LYS 66 HA 0.03 -0.01 0.27 -0.75 4.32 3.85 1cgqA1 LYS 66 HB2 0.03 0.24 -0.41 -0.04 1.87 1.69 1cgqA1 LYS 66 HB3 0.15 -0.05 0.20 -0.04 1.79 2.05 1cgqA1 LYS 66 HG2 0.02 0.25 0.01 -0.04 1.46 1.70 1cgqA1 LYS 66 HG3 0.06 -0.01 0.09 -0.04 1.46 1.55 1cgqA1 LYS 66 HD2 0.00 -0.19 0.10 -0.04 1.69 1.56 1cgqA1 LYS 66 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 1cgqA1 LYS 66 HE2 0.00 0.00 0.03 -0.04 2.99 2.98 1cgqA1 LYS 66 HE3 -0.01 -0.12 0.03 -0.04 2.99 2.85 1cgqA1 ILE 67 H 0.03 0.06 -0.25 -0.55 8.25 7.53 1cgqA1 ILE 67 HA 0.07 0.17 0.76 -0.75 4.18 4.42 1cgqA1 ILE 67 HB 0.04 -0.07 -0.02 -0.04 1.89 1.79 1cgqA1 ILE 67 HG12 0.08 0.25 -0.45 -0.04 1.49 1.34 1cgqA1 ILE 67 HG13 0.09 0.01 -0.35 -0.04 1.21 0.93 1cgqA1 ILE 67 HG23 0.03 -0.03 -0.22 -0.04 0.93 0.66 1cgqA1 ILE 67 HD13 0.19 0.01 -0.16 -0.04 0.88 0.89 1cgqA1 GLY 68 H -0.13 0.28 0.15 -0.55 8.43 8.19 1cgqA1 GLY 68 HA2 -0.06 0.14 0.39 -0.51 4.01 3.97 1cgqA1 GLY 68 HA3 -0.08 0.07 0.36 -0.51 4.01 3.85 1cgqA1 GLY 69 H -0.07 0.22 0.15 -0.55 8.43 8.18 1cgqA1 GLY 69 HA2 -0.09 0.11 0.34 -0.51 4.01 3.86 1cgqA1 GLY 69 HA3 -0.07 0.10 0.38 -0.51 4.01 3.91 1cgqA1 ALA 70 H -0.10 0.09 -0.06 -0.55 8.40 7.78 1cgqA1 ALA 70 HA -0.11 0.13 0.49 -0.75 4.34 4.10 1cgqA1 ALA 70 HB3 -0.09 0.03 0.05 -0.04 1.41 1.36 1cgqA1 GLN 71 H -0.21 0.02 -0.20 -0.55 8.47 7.54 1cgqA1 GLN 71 HA -0.46 0.11 0.43 -0.75 4.36 3.69 1cgqA1 GLN 71 HB2 -0.28 -0.14 -0.01 -0.04 2.15 1.68 1cgqA1 GLN 71 HB3 -0.65 0.22 -0.01 -0.04 2.02 1.54 1cgqA1 GLN 71 HG2 -0.20 0.12 -0.01 -0.04 2.40 2.26 1cgqA1 GLN 71 HG3 -0.17 -0.15 -0.05 -0.04 2.39 1.98 1cgqA1 GLN 71 HE21 -0.04 -0.00 -0.29 -0.04 6.97 6.59 1cgqA1 GLN 71 HE22 -0.09 -0.16 -0.30 -0.04 7.69 7.10 1cgqA1 ASN 72 H -0.35 0.66 -0.09 -0.55 8.53 8.20 1cgqA1 ASN 72 HA -0.65 0.05 0.39 -0.75 4.76 3.80 1cgqA1 ASN 72 HB2 -0.29 0.12 0.07 -0.04 2.88 2.74 1cgqA1 ASN 72 HB3 -0.64 0.00 0.01 -0.04 2.79 2.12 1cgqA1 ASN 72 HD21 -0.10 -0.04 -0.09 -0.04 7.03 6.76 1cgqA1 ASN 72 HD22 -0.14 0.04 -0.07 -0.04 7.74 7.52 1cgqA1 ARG 73 H -0.22 0.31 -0.27 -0.55 8.46 7.73 1cgqA1 ARG 73 HA -0.06 0.04 0.53 -0.75 4.34 4.10 1cgqA1 ARG 73 HB2 -0.11 0.11 0.23 -0.04 1.90 2.09 1cgqA1 ARG 73 HB3 -0.06 -0.03 0.02 -0.04 1.80 1.69 1cgqA1 ARG 73 HG2 -0.03 -0.03 0.07 -0.04 1.67 1.63 1cgqA1 ARG 73 HG3 -0.07 0.14 0.11 -0.04 1.67 1.80 1cgqA1 ARG 73 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 1cgqA1 ARG 73 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 1cgqA1 SER 74 H -0.23 0.46 -0.08 -0.55 8.46 8.07 1cgqA1 SER 74 HA -0.06 0.03 0.52 -0.75 4.49 4.23 1cgqA1 SER 74 HB2 -0.09 0.01 0.00 -0.04 3.95 3.84 1cgqA1 SER 74 HB3 -0.09 -0.03 0.10 -0.04 3.93 3.86 1cgqA1 TYR 75 H -0.32 0.61 -0.08 -0.55 8.29 7.95 1cgqA1 TYR 75 HA -0.03 0.02 0.35 -0.75 4.56 4.15 1cgqA1 TYR 75 HB2 -0.14 0.07 0.12 -0.04 3.06 3.07 1cgqA1 TYR 75 HB3 0.12 -0.06 -0.03 -0.04 2.98 2.97 1cgqA1 TYR 75 HD2 -0.21 -0.10 -0.08 -0.04 7.15 6.72 1cgqA1 TYR 75 HE2 -0.07 0.12 -0.14 -0.04 6.85 6.73 1cgqA1 SER 76 H 0.10 0.54 -0.26 -0.55 8.46 8.29 1cgqA1 SER 76 HA 0.20 -0.01 0.40 -0.75 4.49 4.32 1cgqA1 SER 76 HB2 0.08 0.11 0.14 -0.04 3.95 4.25 1cgqA1 SER 76 HB3 0.13 -0.04 0.02 -0.04 3.93 4.00 1cgqA1 LYS 77 H 0.04 0.49 -0.14 -0.55 8.42 8.25 1cgqA1 LYS 77 HA 0.03 0.01 0.46 -0.75 4.32 4.06 1cgqA1 LYS 77 HB2 0.01 0.08 0.17 -0.04 1.87 2.08 1cgqA1 LYS 77 HB3 0.01 0.09 0.18 -0.04 1.79 2.03 1cgqA1 LYS 77 HG2 0.01 -0.01 -0.10 -0.04 1.46 1.32 1cgqA1 LYS 77 HG3 0.01 -0.04 0.05 -0.04 1.46 1.45 1cgqA1 LYS 77 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1cgqA1 LYS 77 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1cgqA1 LYS 77 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1cgqA1 LYS 77 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1cgqA1 LEU 78 H 0.04 0.66 -0.11 -0.55 8.37 8.43 1cgqA1 LEU 78 HA 0.02 0.00 0.39 -0.75 4.35 4.01 1cgqA1 LEU 78 HB2 0.03 -0.00 0.08 -0.04 1.64 1.70 1cgqA1 LEU 78 HB3 0.05 0.11 0.16 -0.04 1.64 1.92 1cgqA1 LEU 78 HG -0.03 -0.03 -0.36 -0.04 1.64 1.18 1cgqA1 LEU 78 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1cgqA1 LEU 78 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1cgqA1 LEU 79 H 0.04 0.81 -0.01 -0.55 8.37 8.66 1cgqA1 LEU 79 HA -0.04 -0.02 0.38 -0.75 4.35 3.92 1cgqA1 LEU 79 HB2 0.05 0.21 0.13 -0.04 1.64 1.99 1cgqA1 LEU 79 HB3 0.06 -0.04 -0.09 -0.04 1.64 1.53 1cgqA1 LEU 79 HG -0.56 -0.05 -0.07 -0.04 1.64 0.92 1cgqA1 LEU 79 HD13 -0.40 -0.01 -0.08 -0.04 0.93 0.39 1cgqA1 LEU 79 HD23 -0.14 0.02 -0.12 -0.04 0.89 0.61 1cgqA1 CYS 80 H 0.06 0.78 -0.11 -0.55 8.50 8.68 1cgqA1 CYS 80 HA 0.06 -0.00 0.39 -0.75 4.58 4.27 1cgqA1 CYS 80 HB2 0.04 0.14 0.15 -0.04 2.97 3.27 1cgqA1 CYS 80 HB3 0.03 -0.10 0.04 -0.04 2.97 2.90 1cgqA1 GLY 81 H 0.03 0.53 -0.27 -0.55 8.43 8.17 1cgqA1 GLY 81 HA2 0.02 -0.01 0.40 -0.51 4.01 3.92 1cgqA1 GLY 81 HA3 0.02 0.10 0.34 -0.51 4.01 3.96 1cgqA1 LEU 82 H 0.05 0.51 -0.17 -0.55 8.37 8.21 1cgqA1 LEU 82 HA 0.09 -0.00 0.40 -0.75 4.35 4.08 1cgqA1 LEU 82 HB2 0.05 0.19 0.17 -0.04 1.64 2.00 1cgqA1 LEU 82 HB3 0.16 -0.02 -0.09 -0.04 1.64 1.65 1cgqA1 LEU 82 HG 0.05 -0.05 -0.07 -0.04 1.64 1.53 1cgqA1 LEU 82 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1cgqA1 LEU 82 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.72 1cgqA1 LEU 83 H 0.10 0.58 -0.11 -0.55 8.37 8.39 1cgqA1 LEU 83 HA 0.13 -0.02 0.41 -0.75 4.35 4.13 1cgqA1 LEU 83 HB2 0.07 0.12 -0.01 -0.04 1.64 1.78 1cgqA1 LEU 83 HB3 0.06 -0.06 -0.08 -0.04 1.64 1.52 1cgqA1 LEU 83 HG 0.18 0.23 0.00 -0.04 1.64 2.01 1cgqA1 LEU 83 HD13 0.14 -0.02 -0.17 -0.04 0.93 0.84 1cgqA1 LEU 83 HD23 0.30 -0.03 -0.11 -0.04 0.89 1.02 1cgqA1 ALA 84 H 0.04 0.53 -0.28 -0.55 8.40 8.14 1cgqA1 ALA 84 HA -0.01 0.11 0.45 -0.75 4.34 4.14 1cgqA1 ALA 84 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1cgqA1 GLU 85 H 0.03 0.56 -0.02 -0.55 8.60 8.63 1cgqA1 GLU 85 HA 0.01 0.03 0.40 -0.75 4.29 3.97 1cgqA1 GLU 85 HB2 0.02 0.02 0.14 -0.04 2.09 2.23 1cgqA1 GLU 85 HB3 0.04 0.02 0.18 -0.04 1.99 2.19 1cgqA1 GLU 85 HG2 0.02 0.02 -0.14 -0.04 2.34 2.20 1cgqA1 GLU 85 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1cgqA1 ARG 86 H 0.05 0.62 0.00 -0.55 8.46 8.58 1cgqA1 ARG 86 HA -0.02 0.09 0.56 -0.75 4.34 4.21 1cgqA1 ARG 86 HB2 0.15 0.37 0.19 -0.04 1.90 2.57 1cgqA1 ARG 86 HB3 -0.28 -0.03 -0.09 -0.04 1.80 1.35 1cgqA1 ARG 86 HG2 0.44 -0.09 -0.02 -0.04 1.67 1.97 1cgqA1 ARG 86 HG3 0.07 0.01 0.03 -0.04 1.67 1.74 1cgqA1 ARG 86 HD2 0.12 0.06 0.05 -0.04 3.22 3.41 1cgqA1 ARG 86 HD3 0.18 -0.07 -0.02 -0.04 3.22 3.28 1cgqA1 LEU 87 H -0.06 0.30 -0.05 -0.55 8.37 8.02 1cgqA1 LEU 87 HA -0.15 0.30 0.92 -0.75 4.35 4.67 1cgqA1 LEU 87 HB2 -0.07 0.07 0.06 -0.04 1.64 1.66 1cgqA1 LEU 87 HB3 -0.11 -0.08 0.07 -0.04 1.64 1.48 1cgqA1 LEU 87 HG -0.37 -0.05 -0.09 -0.04 1.64 1.09 1cgqA1 LEU 87 HD13 -0.10 -0.03 -0.10 -0.04 0.93 0.66 1cgqA1 LEU 87 HD23 -0.56 0.04 -0.22 -0.04 0.89 0.11 1cgqA1 ARG 88 H -0.04 0.23 -0.28 -0.55 8.46 7.82 1cgqA1 ARG 88 HA -0.03 0.25 0.33 -0.75 4.34 4.13 1cgqA1 ARG 88 HB2 -0.04 0.03 0.24 -0.04 1.90 2.10 1cgqA1 ARG 88 HB3 -0.03 -0.09 0.14 -0.04 1.80 1.78 1cgqA1 ARG 88 HG2 -0.05 0.02 -0.76 -0.04 1.67 0.84 1cgqA1 ARG 88 HG3 -0.03 -0.08 -0.10 -0.04 1.67 1.41 1cgqA1 ARG 88 HD2 -0.03 0.14 -0.22 -0.04 3.22 3.06 1cgqA1 ARG 88 HD3 -0.03 -0.02 -0.08 -0.04 3.22 3.04 1cgqA1 ILE 89 H -0.03 0.41 -0.16 -0.55 8.25 7.92 1cgqA1 ILE 89 HA -0.06 0.14 0.69 -0.75 4.18 4.19 1cgqA1 ILE 89 HB -0.02 -0.06 -0.26 -0.04 1.89 1.51 1cgqA1 ILE 89 HG12 -0.05 -0.06 -0.28 -0.04 1.49 1.06 1cgqA1 ILE 89 HG13 -0.05 0.11 -0.45 -0.04 1.21 0.78 1cgqA1 ILE 89 HG23 -0.09 0.04 -0.47 -0.04 0.93 0.38 1cgqA1 ILE 89 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.59 1cgqA1 SER 90 H -0.08 0.21 0.05 -0.55 8.46 8.10 1cgqA1 SER 90 HA -0.05 0.12 0.46 -0.75 4.49 4.27 1cgqA1 SER 90 HB2 -0.06 0.08 0.08 -0.04 3.95 4.01 1cgqA1 SER 90 HB3 -0.11 0.03 0.08 -0.04 3.93 3.89 1cgqA1 PRO 91 HA -0.04 0.09 0.32 -0.51 4.44 4.31 1cgqA1 PRO 91 HB2 -0.01 -0.02 0.01 -0.04 2.28 2.22 1cgqA1 PRO 91 HB3 0.00 0.02 0.05 -0.04 2.02 2.06 1cgqA1 PRO 91 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 1cgqA1 PRO 91 HG3 -0.00 0.15 0.02 -0.04 2.03 2.16 1cgqA1 PRO 91 HD2 -0.03 0.04 0.18 -0.04 3.68 3.83 1cgqA1 PRO 91 HD3 -0.03 0.25 0.25 -0.04 3.65 4.08 1cgqA1 ASP 92 H -0.08 0.08 -0.35 -0.55 8.40 7.51 1cgqA1 ASP 92 HA -0.06 0.19 0.71 -0.75 4.63 4.71 1cgqA1 ASP 92 HB2 -0.02 0.01 0.15 -0.04 2.71 2.81 1cgqA1 ASP 92 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.65 1cgqA1 ARG 93 H -0.29 0.59 -0.47 -0.55 8.46 7.74 1cgqA1 ARG 93 HA -1.72 0.12 0.75 -0.75 4.34 2.74 1cgqA1 ARG 93 HB2 -0.32 0.10 0.13 -0.04 1.90 1.77 1cgqA1 ARG 93 HB3 -0.52 -0.02 0.27 -0.04 1.80 1.48 1cgqA1 ARG 93 HG2 -0.37 0.01 -0.05 -0.04 1.67 1.22 1cgqA1 ARG 93 HG3 -0.25 -0.13 -0.27 -0.04 1.67 0.98 1cgqA1 ARG 93 HD2 -0.09 -0.08 -0.05 -0.04 3.22 2.96 1cgqA1 ARG 93 HD3 -0.13 -0.01 0.00 -0.04 3.22 3.04 1cgqA1 VAL 94 H -0.37 0.30 -0.26 -0.55 8.24 7.37 1cgqA1 VAL 94 HA -0.13 0.28 1.06 -0.75 4.13 4.58 1cgqA1 VAL 94 HB -0.03 0.12 0.05 -0.04 2.12 2.22 1cgqA1 VAL 94 HG13 0.08 -0.04 -0.29 -0.04 0.97 0.68 1cgqA1 VAL 94 HG23 -0.06 0.01 -0.32 -0.04 0.95 0.53 1cgqA1 TYR 95 H 0.18 0.54 0.33 -0.55 8.29 8.79 1cgqA1 TYR 95 HA 0.12 0.17 0.86 -0.75 4.56 4.96 1cgqA1 TYR 95 HB2 0.15 -0.00 0.20 -0.04 3.06 3.37 1cgqA1 TYR 95 HB3 0.06 -0.02 0.01 -0.04 2.98 3.00 1cgqA1 TYR 95 HD2 0.08 0.05 0.08 -0.04 7.15 7.32 1cgqA1 TYR 95 HE2 -0.06 -0.01 -0.00 -0.04 6.85 6.73 1cgqA1 ILE 96 H 0.12 0.26 0.07 -0.55 8.25 8.16 1cgqA1 ILE 96 HA -0.02 0.21 0.78 -0.75 4.18 4.40 1cgqA1 ILE 96 HB -0.08 -0.02 0.04 -0.04 1.89 1.79 1cgqA1 ILE 96 HG12 0.15 0.04 -0.20 -0.04 1.49 1.44 1cgqA1 ILE 96 HG13 0.12 -0.08 -0.63 -0.04 1.21 0.58 1cgqA1 ILE 96 HG23 -0.33 -0.01 -0.30 -0.04 0.93 0.25 1cgqA1 ILE 96 HD13 0.16 0.00 -0.14 -0.04 0.88 0.86 1cgqA1 ASN 97 H -0.13 0.74 0.31 -0.55 8.53 8.91 1cgqA1 ASN 97 HA -0.26 0.10 0.87 -0.75 4.76 4.72 1cgqA1 ASN 97 HB2 -0.01 0.02 0.18 -0.04 2.88 3.03 1cgqA1 ASN 97 HB3 -0.44 0.03 -0.02 -0.04 2.79 2.32 1cgqA1 ASN 97 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 1cgqA1 ASN 97 HD22 0.11 -0.00 -0.02 -0.04 7.74 7.78 1cgqA1 TYR 98 H -0.22 0.16 0.19 -0.55 8.29 7.88 1cgqA1 TYR 98 HA -0.15 0.28 0.92 -0.75 4.56 4.86 1cgqA1 TYR 98 HB2 -0.11 -0.05 0.12 -0.04 3.06 2.99 1cgqA1 TYR 98 HB3 -0.03 0.00 -0.00 -0.04 2.98 2.90 1cgqA1 TYR 98 HD2 0.01 0.04 0.01 -0.04 7.15 7.17 1cgqA1 TYR 98 HE2 0.07 0.02 -0.06 -0.04 6.85 6.84 1cgqA1 TYR 99 H 0.05 0.72 0.38 -0.55 8.29 8.89 1cgqA1 TYR 99 HA 0.02 0.12 0.89 -0.75 4.56 4.83 1cgqA1 TYR 99 HB2 -0.19 -0.05 0.17 -0.04 3.06 2.95 1cgqA1 TYR 99 HB3 0.04 0.01 -0.06 -0.04 2.98 2.93 1cgqA1 TYR 99 HD2 -0.44 0.03 -0.13 -0.04 7.15 6.57 1cgqA1 TYR 99 HE2 -0.12 -0.00 -0.08 -0.04 6.85 6.61 1cgqA1 ASP 100 H 0.10 0.18 0.08 -0.55 8.40 8.21 1cgqA1 ASP 100 HA 0.08 0.31 0.79 -0.75 4.63 5.05 1cgqA1 ASP 100 HB2 0.05 -0.04 0.07 -0.04 2.71 2.74 1cgqA1 ASP 100 HB3 0.05 -0.02 0.21 -0.04 2.70 2.91 1cgqA1 MET 101 H 0.09 0.69 0.22 -0.55 8.47 8.93 1cgqA1 MET 101 HA 0.09 0.05 0.59 -0.75 4.52 4.50 1cgqA1 MET 101 HB2 0.06 0.01 -0.22 -0.04 2.15 1.95 1cgqA1 MET 101 HB3 0.07 0.08 -0.19 -0.04 2.03 1.95 1cgqA1 MET 101 HG2 0.20 0.01 -0.13 -0.04 2.63 2.67 1cgqA1 MET 101 HG3 0.13 0.03 -0.17 -0.04 2.56 2.51 1cgqA1 MET 101 HE3 0.04 -0.00 -0.04 -0.04 2.10 2.06 1cgqA1 ASN 102 H 0.06 0.14 0.15 -0.55 8.53 8.32 1cgqA1 ASN 102 HA 0.03 0.11 0.57 -0.75 4.76 4.71 1cgqA1 ASN 102 HB2 0.04 0.10 0.12 -0.04 2.88 3.09 1cgqA1 ASN 102 HB3 0.04 -0.03 0.10 -0.04 2.79 2.87 1cgqA1 ASN 102 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 1cgqA1 ASN 102 HD22 0.03 0.06 0.04 -0.04 7.74 7.83 1cgqA1 ALA 103 H 0.03 0.19 0.14 -0.55 8.40 8.21 1cgqA1 ALA 103 HA 0.08 0.16 0.30 -0.75 4.34 4.13 1cgqA1 ALA 103 HB3 0.07 0.04 -0.10 -0.04 1.41 1.38 1cgqA1 ALA 104 H 0.05 0.07 -0.29 -0.55 8.40 7.68 1cgqA1 ALA 104 HA 0.06 0.02 0.42 -0.75 4.34 4.09 1cgqA1 ALA 104 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1cgqA1 ASN 105 H 0.07 0.47 -0.57 -0.55 8.53 7.94 1cgqA1 ASN 105 HA 0.04 0.17 0.68 -0.75 4.76 4.89 1cgqA1 ASN 105 HB2 0.05 0.02 0.09 -0.04 2.88 3.00 1cgqA1 ASN 105 HB3 0.04 0.01 0.15 -0.04 2.79 2.95 1cgqA1 ASN 105 HD21 0.03 0.02 -0.04 -0.04 7.03 7.00 1cgqA1 ASN 105 HD22 0.04 -0.07 0.04 -0.04 7.74 7.71 1cgqA1 VAL 106 H 0.12 0.32 -0.36 -0.55 8.24 7.77 1cgqA1 VAL 106 HA 0.11 0.16 0.87 -0.75 4.13 4.51 1cgqA1 VAL 106 HB 0.33 -0.04 0.10 -0.04 2.12 2.46 1cgqA1 VAL 106 HG13 0.25 0.02 -0.15 -0.04 0.97 1.06 1cgqA1 VAL 106 HG23 0.07 0.02 -0.27 -0.04 0.95 0.73 1cgqA1 GLY 107 H 0.09 0.13 0.05 -0.55 8.43 8.16 1cgqA1 GLY 107 HA2 0.04 0.24 0.96 -0.51 4.01 4.74 1cgqA1 GLY 107 HA3 0.05 -0.03 0.30 -0.51 4.01 3.83 1cgqA1 TRP 108 H 0.00 0.83 0.19 -0.55 7.97 8.45 1cgqA1 TRP 108 HA -0.04 0.01 0.44 -0.75 4.62 4.28 1cgqA1 TRP 108 HB2 0.05 0.15 -0.13 -0.04 3.23 3.25 1cgqA1 TRP 108 HB3 -0.72 0.01 -0.25 -0.04 3.23 2.23 1cgqA1 TRP 108 HD1 0.11 0.01 0.04 -0.04 7.22 7.34 1cgqA1 TRP 108 HE1 0.11 0.02 -0.01 -0.04 10.20 10.27 1cgqA1 TRP 108 HE3 -0.60 0.01 -0.25 -0.04 7.59 6.72 1cgqA1 TRP 108 HZ2 0.10 -0.01 -0.04 -0.04 7.44 7.46 1cgqA1 TRP 108 HZ3 -0.02 0.01 -0.08 -0.04 7.13 7.00 1cgqA1 TRP 108 HH2 0.11 -0.02 -0.04 -0.04 7.19 7.20 1cgqA1 ASN 109 H -0.68 0.16 0.09 -0.55 8.53 7.55 1cgqA1 ASN 109 HA -0.58 0.02 0.35 -0.75 4.76 3.80 1cgqA1 ASN 109 HB2 -2.70 -0.00 -0.06 -0.04 2.88 0.07 1cgqA1 ASN 109 HB3 -1.36 0.12 -0.10 -0.04 2.79 1.41 1cgqA1 ASN 109 HD21 -0.32 -0.01 0.01 -0.04 7.03 6.67 1cgqA1 ASN 109 HD22 -0.65 0.02 0.00 -0.04 7.74 7.07 1cgqA1 ASN 110 H -0.22 0.04 -0.16 -0.55 8.53 7.65 1cgqA1 ASN 110 HA -0.11 -0.02 0.25 -0.75 4.76 4.12 1cgqA1 ASN 110 HB2 -0.16 0.28 0.00 -0.04 2.88 2.96 1cgqA1 ASN 110 HB3 -0.10 -0.02 0.18 -0.04 2.79 2.81 1cgqA1 ASN 110 HD21 -0.09 -0.00 -0.02 -0.04 7.03 6.87 1cgqA1 ASN 110 HD22 -0.09 0.02 0.03 -0.04 7.74 7.66 1cgqA1 SER 111 H -0.15 0.50 -0.40 -0.55 8.46 7.86 1cgqA1 SER 111 HA -0.05 0.08 0.64 -0.75 4.49 4.41 1cgqA1 SER 111 HB2 -0.07 0.03 -0.18 -0.04 3.95 3.69 1cgqA1 SER 111 HB3 -0.06 0.13 0.06 -0.04 3.93 4.01 1cgqA1 THR 112 H -0.02 0.17 0.20 -0.55 8.28 8.07 1cgqA1 THR 112 HA -0.04 0.23 1.03 -0.75 4.39 4.86 1cgqA1 THR 112 HB 0.07 0.10 0.12 -0.04 4.32 4.57 1cgqA1 THR 112 HG23 0.02 0.00 -0.20 -0.04 1.22 1.00 1cgqA1 PHE 113 H 0.19 0.52 0.27 -0.55 8.34 8.77 1cgqA1 PHE 113 HA 0.07 0.17 0.67 -0.75 4.62 4.77 1cgqA1 PHE 113 HB2 -0.02 0.06 0.20 -0.04 3.15 3.36 1cgqA1 PHE 113 HB3 -0.06 -0.06 0.18 -0.04 3.06 3.08 1cgqA1 PHE 113 HD2 -0.08 0.03 0.00 -0.04 7.28 7.19 1cgqA1 PHE 113 HE2 -0.44 -0.00 -0.12 -0.04 7.38 6.78 1cgqA1 PHE 113 HZ -1.13 -0.01 -0.07 -0.04 7.32 6.06 1cgqA1 ALA 114 H 0.09 0.04 -0.55 -0.55 8.40 7.42 1cgqA1 ALA 114 HA 0.07 0.02 0.06 -0.75 4.34 3.74 1cgqA1 ALA 114 HB3 0.05 -0.01 -0.03 -0.04 1.41 1.38