============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 2 1.000 19.049 3.273 -4.054 -99.200 -91.000 TYR 12 0.840 5.947 -7.669 9.462 -99.200 -91.000 TYR 27 0.840 -20.880 -3.310 8.853 -99.200 -91.000 HIS 32 0.900 -40.076 3.058 14.884 -99.200 -91.000 TYR 51 0.840 -20.807 -22.862 14.491 -99.200 -91.000 HIS 57 0.900 -17.061 -4.528 23.038 -99.200 -91.000 PHE 75 1.000 -22.551 -14.837 4.000 -99.200 -91.000 HIS 111 0.900 7.176 -17.876 23.060 -99.200 -91.000 TYR 123 0.840 -11.730 5.944 14.539 -99.200 -91.000 PHE 141 1.000 -8.479 -9.123 28.401 -99.200 -91.000 HIS 150 0.900 -14.160 3.379 20.486 -99.200 -91.000 PHE 172 1.000 -5.272 1.914 30.577 -99.200 -91.000 PHE 178 1.000 -4.916 -4.202 28.001 -99.200 -91.000 PHE 182 1.000 -3.985 -19.968 19.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qf3A1 GLN 36 HA 0.04 -0.03 0.21 -0.75 4.36 3.83 2qf3A1 GLN 36 HB2 0.08 -0.00 -0.00 -0.04 2.15 2.18 2qf3A1 GLN 36 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.03 2qf3A1 GLN 36 HG2 -0.16 0.03 0.10 -0.04 2.40 2.32 2qf3A1 GLN 36 HG3 -0.47 -0.16 0.20 -0.04 2.39 1.91 2qf3A1 GLN 36 HE21 -0.19 -0.00 0.02 -0.04 6.97 6.76 2qf3A1 GLN 36 HE22 -0.78 0.02 0.05 -0.04 7.69 6.94 2qf3A1 PHE 37 H -0.30 0.30 0.18 -0.55 8.34 7.96 2qf3A1 PHE 37 HA -0.00 0.11 0.54 -0.75 4.62 4.51 2qf3A1 PHE 37 HB2 -0.00 -0.03 0.04 -0.04 3.15 3.12 2qf3A1 PHE 37 HB3 -0.00 0.12 -0.23 -0.04 3.06 2.90 2qf3A1 PHE 37 HD2 -0.00 -0.03 -0.34 -0.04 7.28 6.87 2qf3A1 PHE 37 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 2qf3A1 PHE 37 HZ -0.00 0.02 -0.04 -0.04 7.32 7.26 2qf3A1 ASP 38 H 0.20 0.26 0.09 -0.55 8.40 8.41 2qf3A1 ASP 38 HA -0.03 0.17 0.94 -0.75 4.63 4.95 2qf3A1 ASP 38 HB2 -0.00 0.09 -0.05 -0.04 2.71 2.70 2qf3A1 ASP 38 HB3 0.04 0.02 0.18 -0.04 2.70 2.90 2qf3A1 SER 39 H 0.18 0.24 0.07 -0.55 8.46 8.41 2qf3A1 SER 39 HA 0.12 0.17 0.77 -0.75 4.49 4.80 2qf3A1 SER 39 HB2 0.10 0.04 0.10 -0.04 3.95 4.15 2qf3A1 SER 39 HB3 0.27 0.01 -0.02 -0.04 3.93 4.15 2qf3A1 THR 40 H 0.05 0.04 -0.24 -0.55 8.28 7.58 2qf3A1 THR 40 HA 0.03 0.09 0.34 -0.75 4.39 4.09 2qf3A1 THR 40 HB 0.02 -0.04 0.04 -0.04 4.32 4.29 2qf3A1 THR 40 HG23 0.01 0.02 -0.16 -0.04 1.22 1.05 2qf3A1 ASP 41 H 0.03 0.03 -0.22 -0.55 8.40 7.69 2qf3A1 ASP 41 HA 0.01 0.23 0.81 -0.75 4.63 4.92 2qf3A1 ASP 41 HB2 0.02 -0.01 -0.00 -0.04 2.71 2.67 2qf3A1 ASP 41 HB3 0.01 0.01 0.09 -0.04 2.70 2.77 2qf3A1 GLU 42 H 0.03 0.07 -0.31 -0.55 8.60 7.85 2qf3A1 GLU 42 HA 0.00 0.03 0.48 -0.75 4.29 4.05 2qf3A1 GLU 42 HB2 0.02 0.10 0.04 -0.04 2.09 2.20 2qf3A1 GLU 42 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 2qf3A1 GLU 42 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 2qf3A1 GLU 42 HG3 0.03 -0.07 0.08 -0.04 2.34 2.34 2qf3A1 THR 43 H -0.01 0.09 0.13 -0.55 8.28 7.93 2qf3A1 THR 43 HA -0.01 0.28 0.89 -0.75 4.39 4.80 2qf3A1 THR 43 HB -0.02 -0.08 0.09 -0.04 4.32 4.27 2qf3A1 THR 43 HG23 -0.02 0.04 -0.08 -0.04 1.22 1.11 2qf3A1 PRO 44 HA -0.03 -0.00 0.46 -0.51 4.44 4.36 2qf3A1 PRO 44 HB2 -0.03 0.00 -0.03 -0.04 2.28 2.18 2qf3A1 PRO 44 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 2qf3A1 PRO 44 HG2 -0.01 0.02 0.05 -0.04 2.03 2.06 2qf3A1 PRO 44 HG3 -0.00 0.05 0.02 -0.04 2.03 2.06 2qf3A1 PRO 44 HD2 -0.02 0.05 0.16 -0.04 3.68 3.83 2qf3A1 PRO 44 HD3 -0.01 0.29 0.23 -0.04 3.65 4.12 2qf3A1 ALA 45 H -0.06 0.07 0.20 -0.55 8.40 8.07 2qf3A1 ALA 45 HA -0.11 0.04 0.46 -0.75 4.34 3.98 2qf3A1 ALA 45 HB3 -0.10 -0.00 0.11 -0.04 1.41 1.39 2qf3A1 SER 46 H -0.26 0.21 0.23 -0.55 8.46 8.09 2qf3A1 SER 46 HA -0.24 0.13 0.71 -0.75 4.49 4.33 2qf3A1 SER 46 HB2 -0.08 0.25 -0.41 -0.04 3.95 3.66 2qf3A1 SER 46 HB3 -0.09 0.02 -0.04 -0.04 3.93 3.78 2qf3A1 TYR 47 H -0.05 0.24 0.09 -0.55 8.29 8.03 2qf3A1 TYR 47 HA -0.00 0.23 0.89 -0.75 4.56 4.92 2qf3A1 TYR 47 HB2 -0.00 0.05 0.02 -0.04 3.06 3.09 2qf3A1 TYR 47 HB3 -0.01 -0.01 0.14 -0.04 2.98 3.06 2qf3A1 TYR 47 HD2 -0.00 0.03 -0.01 -0.04 7.15 7.12 2qf3A1 TYR 47 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.78 2qf3A1 ASN 48 H -0.01 0.16 -0.21 -0.55 8.53 7.93 2qf3A1 ASN 48 HA 0.04 0.10 0.42 -0.75 4.76 4.57 2qf3A1 ASN 48 HB2 0.01 0.04 0.08 -0.04 2.88 2.96 2qf3A1 ASN 48 HB3 -0.00 0.04 0.01 -0.04 2.79 2.80 2qf3A1 ASN 48 HD21 0.01 0.06 0.00 -0.04 7.03 7.06 2qf3A1 ASN 48 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 2qf3A1 LEU 49 H 0.02 0.12 -0.30 -0.55 8.37 7.67 2qf3A1 LEU 49 HA 0.01 0.10 0.38 -0.75 4.35 4.09 2qf3A1 LEU 49 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 2qf3A1 LEU 49 HB3 0.03 0.02 0.07 -0.04 1.64 1.71 2qf3A1 LEU 49 HG 0.02 0.05 -0.22 -0.04 1.64 1.45 2qf3A1 LEU 49 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 2qf3A1 LEU 49 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2qf3A1 ALA 50 H 0.07 0.13 -0.24 -0.55 8.40 7.82 2qf3A1 ALA 50 HA 0.02 0.09 0.08 -0.75 4.34 3.77 2qf3A1 ALA 50 HB3 0.05 0.06 -0.08 -0.04 1.41 1.40 2qf3A1 VAL 51 H 0.05 0.30 -0.32 -0.55 8.24 7.72 2qf3A1 VAL 51 HA 0.02 -0.01 0.36 -0.75 4.13 3.74 2qf3A1 VAL 51 HB 0.03 0.09 0.16 -0.04 2.12 2.36 2qf3A1 VAL 51 HG13 0.02 0.00 -0.17 -0.04 0.97 0.79 2qf3A1 VAL 51 HG23 0.05 0.04 -0.04 -0.04 0.95 0.95 2qf3A1 ARG 52 H 0.02 0.62 -0.02 -0.55 8.46 8.52 2qf3A1 ARG 52 HA 0.01 0.01 0.35 -0.75 4.34 3.96 2qf3A1 ARG 52 HB2 0.01 0.03 0.10 -0.04 1.90 2.00 2qf3A1 ARG 52 HB3 0.01 -0.02 0.04 -0.04 1.80 1.79 2qf3A1 ARG 52 HG2 0.01 -0.05 0.03 -0.04 1.67 1.62 2qf3A1 ARG 52 HG3 0.01 0.31 0.07 -0.04 1.67 2.02 2qf3A1 ARG 52 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 2qf3A1 ARG 52 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.08 2qf3A1 ARG 53 H 0.01 0.42 -0.31 -0.55 8.46 8.03 2qf3A1 ARG 53 HA 0.00 0.03 0.46 -0.75 4.34 4.07 2qf3A1 ARG 53 HB2 0.00 0.05 0.14 -0.04 1.90 2.05 2qf3A1 ARG 53 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.75 2qf3A1 ARG 53 HG2 0.00 -0.06 0.03 -0.04 1.67 1.60 2qf3A1 ARG 53 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 2qf3A1 ARG 53 HD2 0.01 -0.03 -0.17 -0.04 3.22 2.99 2qf3A1 ARG 53 HD3 -0.00 0.07 0.03 -0.04 3.22 3.27 2qf3A1 ALA 54 H 0.00 0.42 -0.02 -0.55 8.40 8.26 2qf3A1 ALA 54 HA -0.01 0.20 0.93 -0.75 4.34 4.71 2qf3A1 ALA 54 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2qf3A1 ALA 55 H 0.00 0.45 0.16 -0.55 8.40 8.47 2qf3A1 ALA 55 HA 0.00 -0.04 0.37 -0.75 4.34 3.91 2qf3A1 ALA 55 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 2qf3A1 PRO 56 HA 0.02 -0.03 0.41 -0.51 4.44 4.33 2qf3A1 PRO 56 HB2 0.01 0.06 -0.07 -0.04 2.28 2.24 2qf3A1 PRO 56 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 2qf3A1 PRO 56 HG2 0.01 0.17 0.04 -0.04 2.03 2.21 2qf3A1 PRO 56 HG3 0.01 -0.07 0.01 -0.04 2.03 1.95 2qf3A1 PRO 56 HD2 0.01 0.16 -0.57 -0.04 3.68 3.24 2qf3A1 PRO 56 HD3 0.01 0.18 -0.01 -0.04 3.65 3.79 2qf3A1 ALA 57 H 0.00 0.52 -0.44 -0.55 8.40 7.93 2qf3A1 ALA 57 HA 0.01 0.15 0.52 -0.75 4.34 4.26 2qf3A1 ALA 57 HB3 -0.00 0.01 -0.19 -0.04 1.41 1.18 2qf3A1 VAL 58 H 0.01 0.54 -0.28 -0.55 8.24 7.96 2qf3A1 VAL 58 HA -0.00 0.17 1.08 -0.75 4.13 4.62 2qf3A1 VAL 58 HB -0.00 0.03 0.16 -0.04 2.12 2.27 2qf3A1 VAL 58 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.86 2qf3A1 VAL 58 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.86 2qf3A1 VAL 59 H -0.01 0.49 0.26 -0.55 8.24 8.43 2qf3A1 VAL 59 HA 0.02 0.22 0.91 -0.75 4.13 4.52 2qf3A1 VAL 59 HB 0.04 0.07 -0.10 -0.04 2.12 2.08 2qf3A1 VAL 59 HG13 0.02 0.00 -0.26 -0.04 0.97 0.69 2qf3A1 VAL 59 HG23 -0.01 -0.01 -0.34 -0.04 0.95 0.55 2qf3A1 ASN 60 H 0.02 0.61 0.34 -0.55 8.53 8.96 2qf3A1 ASN 60 HA -0.15 0.19 0.93 -0.75 4.76 4.96 2qf3A1 ASN 60 HB2 0.05 -0.07 0.15 -0.04 2.88 2.97 2qf3A1 ASN 60 HB3 -0.40 0.04 0.05 -0.04 2.79 2.43 2qf3A1 ASN 60 HD21 0.07 -0.08 -0.05 -0.04 7.03 6.93 2qf3A1 ASN 60 HD22 0.19 0.01 -0.04 -0.04 7.74 7.86 2qf3A1 VAL 61 H -0.30 0.76 0.25 -0.55 8.24 8.41 2qf3A1 VAL 61 HA -0.09 0.33 1.04 -0.75 4.13 4.65 2qf3A1 VAL 61 HB -0.13 -0.07 -0.28 -0.04 2.12 1.61 2qf3A1 VAL 61 HG13 -0.04 -0.01 -0.33 -0.04 0.97 0.54 2qf3A1 VAL 61 HG23 -0.05 -0.00 -0.49 -0.04 0.95 0.36 2qf3A1 TYR 62 H 0.11 0.68 0.32 -0.55 8.29 8.85 2qf3A1 TYR 62 HA -0.00 0.20 1.16 -0.75 4.56 5.17 2qf3A1 TYR 62 HB2 0.01 -0.08 0.08 -0.04 3.06 3.03 2qf3A1 TYR 62 HB3 0.00 0.02 -0.01 -0.04 2.98 2.95 2qf3A1 TYR 62 HD2 0.01 0.05 -0.13 -0.04 7.15 7.04 2qf3A1 TYR 62 HE2 0.01 -0.00 -0.10 -0.04 6.85 6.72 2qf3A1 ASN 63 H 0.08 0.66 0.35 -0.55 8.53 9.07 2qf3A1 ASN 63 HA 0.04 0.13 0.83 -0.75 4.76 5.01 2qf3A1 ASN 63 HB2 0.01 0.19 0.06 -0.04 2.88 3.10 2qf3A1 ASN 63 HB3 0.02 -0.09 0.27 -0.04 2.79 2.96 2qf3A1 ASN 63 HD21 0.01 0.36 -0.35 -0.04 7.03 7.00 2qf3A1 ASN 63 HD22 0.00 0.30 -0.12 -0.04 7.74 7.88 2qf3A1 ARG 64 H 0.04 0.78 0.41 -0.55 8.46 9.13 2qf3A1 ARG 64 HA 0.02 0.23 1.22 -0.75 4.34 5.06 2qf3A1 ARG 64 HB2 0.02 -0.03 -0.01 -0.04 1.90 1.83 2qf3A1 ARG 64 HB3 0.00 0.04 -0.19 -0.04 1.80 1.60 2qf3A1 ARG 64 HG2 0.04 -0.03 -0.46 -0.04 1.67 1.19 2qf3A1 ARG 64 HG3 0.05 0.01 -0.29 -0.04 1.67 1.41 2qf3A1 ARG 64 HD2 -0.03 0.03 -0.39 -0.04 3.22 2.80 2qf3A1 ARG 64 HD3 -0.06 -0.03 -0.19 -0.04 3.22 2.90 2qf3A1 GLY 65 H -0.01 0.71 0.38 -0.55 8.43 8.97 2qf3A1 GLY 65 HA2 -0.01 0.02 0.99 -0.51 4.01 4.50 2qf3A1 GLY 65 HA3 -0.02 0.09 0.36 -0.51 4.01 3.94 2qf3A1 LEU 66 H -0.04 0.08 0.11 -0.55 8.37 7.98 2qf3A1 LEU 66 HA -0.07 0.26 0.40 -0.75 4.35 4.19 2qf3A1 LEU 66 HB2 -0.06 -0.06 0.13 -0.04 1.64 1.61 2qf3A1 LEU 66 HB3 -0.08 0.08 0.10 -0.04 1.64 1.70 2qf3A1 LEU 66 HG -0.02 -0.09 -0.08 -0.04 1.64 1.41 2qf3A1 LEU 66 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 2qf3A1 LEU 66 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 2qf3A1 HIS 71 HA 0.00 0.04 1.39 -0.75 4.63 5.30 2qf3A1 HIS 71 HB2 0.00 0.01 0.08 -0.04 3.26 3.30 2qf3A1 HIS 71 HB3 0.00 -0.09 0.06 -0.04 3.20 3.13 2qf3A1 HIS 71 HD2 0.00 0.00 -0.03 -0.04 6.97 6.90 2qf3A1 HIS 71 HE1 0.00 -0.01 -0.13 -0.04 7.75 7.57 2qf3A1 ASN 72 H 0.17 0.12 0.12 -0.55 8.53 8.40 2qf3A1 ASN 72 HA 0.02 0.06 0.46 -0.75 4.76 4.54 2qf3A1 ASN 72 HB2 0.06 -0.01 0.05 -0.04 2.88 2.94 2qf3A1 ASN 72 HB3 0.16 -0.01 0.09 -0.04 2.79 2.98 2qf3A1 ASN 72 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 2qf3A1 ASN 72 HD22 0.03 -0.00 -0.08 -0.04 7.74 7.64 2qf3A1 GLN 73 H 0.00 0.07 -0.11 -0.55 8.47 7.89 2qf3A1 GLN 73 HA -0.01 -0.01 0.36 -0.75 4.36 3.94 2qf3A1 GLN 73 HB2 -0.00 -0.03 0.07 -0.04 2.15 2.14 2qf3A1 GLN 73 HB3 -0.02 0.05 -0.13 -0.04 2.02 1.88 2qf3A1 GLN 73 HG2 -0.02 0.07 -0.04 -0.04 2.40 2.38 2qf3A1 GLN 73 HG3 -0.01 -0.04 0.04 -0.04 2.39 2.34 2qf3A1 GLN 73 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 2qf3A1 GLN 73 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2qf3A1 LEU 74 H -0.02 0.07 0.14 -0.55 8.37 8.01 2qf3A1 LEU 74 HA -0.03 0.34 0.82 -0.75 4.35 4.73 2qf3A1 LEU 74 HB2 -0.02 -0.07 0.13 -0.04 1.64 1.65 2qf3A1 LEU 74 HB3 -0.02 -0.02 -0.12 -0.04 1.64 1.44 2qf3A1 LEU 74 HG -0.01 0.04 -0.09 -0.04 1.64 1.54 2qf3A1 LEU 74 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2qf3A1 LEU 74 HD23 -0.02 0.02 -0.38 -0.04 0.89 0.48 2qf3A1 GLU 75 H -0.03 0.67 0.29 -0.55 8.60 8.99 2qf3A1 GLU 75 HA -0.02 0.16 1.00 -0.75 4.29 4.68 2qf3A1 GLU 75 HB2 -0.01 0.01 0.04 -0.04 2.09 2.09 2qf3A1 GLU 75 HB3 -0.02 -0.02 -0.15 -0.04 1.99 1.76 2qf3A1 GLU 75 HG2 -0.03 0.15 0.03 -0.04 2.34 2.45 2qf3A1 GLU 75 HG3 -0.01 0.00 -0.17 -0.04 2.34 2.12 2qf3A1 ILE 76 H -0.00 0.11 0.13 -0.55 8.25 7.94 2qf3A1 ILE 76 HA 0.04 0.11 0.55 -0.75 4.18 4.12 2qf3A1 ILE 76 HB 0.04 -0.02 0.11 -0.04 1.89 1.98 2qf3A1 ILE 76 HG12 0.05 0.00 -0.06 -0.04 1.49 1.44 2qf3A1 ILE 76 HG13 -0.03 -0.05 0.03 -0.04 1.21 1.12 2qf3A1 ILE 76 HG23 0.12 0.01 -0.18 -0.04 0.93 0.84 2qf3A1 ILE 76 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.80 2qf3A1 ARG 77 H 0.03 0.80 0.57 -0.55 8.46 9.31 2qf3A1 ARG 77 HA 0.01 0.10 0.79 -0.75 4.34 4.49 2qf3A1 ARG 77 HB2 0.02 0.08 0.08 -0.04 1.90 2.03 2qf3A1 ARG 77 HB3 0.01 -0.03 0.02 -0.04 1.80 1.76 2qf3A1 ARG 77 HG2 0.00 0.02 -0.06 -0.04 1.67 1.59 2qf3A1 ARG 77 HG3 0.00 -0.02 -0.04 -0.04 1.67 1.57 2qf3A1 ARG 77 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.17 2qf3A1 ARG 77 HD3 0.00 -0.01 0.05 -0.04 3.22 3.22 2qf3A1 THR 78 H 0.04 0.37 0.38 -0.55 8.28 8.52 2qf3A1 THR 78 HA 0.02 0.08 0.44 -0.75 4.39 4.17 2qf3A1 THR 78 HB 0.01 0.12 -0.09 -0.04 4.32 4.33 2qf3A1 THR 78 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 2qf3A1 LEU 79 H -0.01 0.20 0.26 -0.55 8.37 8.28 2qf3A1 LEU 79 HA -0.07 0.19 0.85 -0.75 4.35 4.57 2qf3A1 LEU 79 HB2 -0.21 0.12 0.27 -0.04 1.64 1.77 2qf3A1 LEU 79 HB3 0.06 0.01 0.03 -0.04 1.64 1.70 2qf3A1 LEU 79 HG 0.02 -0.10 -0.05 -0.04 1.64 1.47 2qf3A1 LEU 79 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.72 2qf3A1 LEU 79 HD23 0.13 0.01 -0.08 -0.04 0.89 0.91 2qf3A1 GLY 80 H -0.22 0.74 0.42 -0.55 8.43 8.83 2qf3A1 GLY 80 HA2 -0.09 -0.07 0.51 -0.51 4.01 3.86 2qf3A1 GLY 80 HA3 -0.10 0.04 0.45 -0.51 4.01 3.89 2qf3A1 SER 81 H -0.08 0.76 0.27 -0.55 8.46 8.86 2qf3A1 SER 81 HA -0.10 0.18 1.03 -0.75 4.49 4.85 2qf3A1 SER 81 HB2 -0.04 -0.04 -0.17 -0.04 3.95 3.66 2qf3A1 SER 81 HB3 -0.04 0.09 0.17 -0.04 3.93 4.10 2qf3A1 GLY 82 H -0.04 0.51 0.31 -0.55 8.43 8.67 2qf3A1 GLY 82 HA2 -0.02 0.38 0.83 -0.51 4.01 4.69 2qf3A1 GLY 82 HA3 -0.02 -0.10 0.22 -0.51 4.01 3.60 2qf3A1 VAL 83 H 0.00 0.54 0.37 -0.55 8.24 8.60 2qf3A1 VAL 83 HA -0.00 0.25 1.12 -0.75 4.13 4.75 2qf3A1 VAL 83 HB 0.01 -0.08 0.15 -0.04 2.12 2.16 2qf3A1 VAL 83 HG13 0.00 0.00 -0.18 -0.04 0.97 0.76 2qf3A1 VAL 83 HG23 0.00 0.06 -0.18 -0.04 0.95 0.79 2qf3A1 ILE 84 H -0.00 0.82 0.32 -0.55 8.25 8.83 2qf3A1 ILE 84 HA -0.00 0.05 0.60 -0.75 4.18 4.07 2qf3A1 ILE 84 HB -0.01 0.07 0.29 -0.04 1.89 2.21 2qf3A1 ILE 84 HG12 -0.04 -0.07 -0.10 -0.04 1.49 1.24 2qf3A1 ILE 84 HG13 -0.01 0.05 0.02 -0.04 1.21 1.23 2qf3A1 ILE 84 HG23 -0.02 -0.04 -0.12 -0.04 0.93 0.70 2qf3A1 ILE 84 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 2qf3A1 MET 85 H 0.04 0.57 0.49 -0.55 8.47 9.03 2qf3A1 MET 85 HA 0.02 0.11 0.68 -0.75 4.52 4.58 2qf3A1 MET 85 HB2 0.07 -0.00 0.05 -0.04 2.15 2.23 2qf3A1 MET 85 HB3 0.04 -0.04 0.05 -0.04 2.03 2.03 2qf3A1 MET 85 HG2 0.04 0.13 0.13 -0.04 2.63 2.89 2qf3A1 MET 85 HG3 0.04 -0.05 -0.03 -0.04 2.56 2.48 2qf3A1 MET 85 HE3 0.06 -0.02 -0.06 -0.04 2.10 2.05 2qf3A1 ASP 86 H 0.05 0.27 0.17 -0.55 8.40 8.35 2qf3A1 ASP 86 HA 0.03 0.19 0.40 -0.75 4.63 4.50 2qf3A1 ASP 86 HB2 0.05 -0.06 0.20 -0.04 2.71 2.85 2qf3A1 ASP 86 HB3 0.05 0.21 -0.03 -0.04 2.70 2.88 2qf3A1 GLN 87 H 0.02 0.20 0.14 -0.55 8.47 8.28 2qf3A1 GLN 87 HA -0.01 0.15 0.35 -0.75 4.36 4.09 2qf3A1 GLN 87 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 2qf3A1 GLN 87 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 2qf3A1 GLN 87 HG2 0.01 0.00 0.07 -0.04 2.40 2.43 2qf3A1 GLN 87 HG3 0.01 0.02 0.06 -0.04 2.39 2.43 2qf3A1 GLN 87 HE21 0.00 0.03 0.07 -0.04 6.97 7.03 2qf3A1 GLN 87 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 2qf3A1 ARG 88 H 0.05 0.03 -0.31 -0.55 8.46 7.68 2qf3A1 ARG 88 HA -0.04 0.14 0.46 -0.75 4.34 4.15 2qf3A1 ARG 88 HB2 0.20 -0.05 -0.02 -0.04 1.90 1.99 2qf3A1 ARG 88 HB3 0.01 0.07 0.10 -0.04 1.80 1.93 2qf3A1 ARG 88 HG2 0.05 0.05 -0.00 -0.04 1.67 1.73 2qf3A1 ARG 88 HG3 0.08 -0.12 0.02 -0.04 1.67 1.61 2qf3A1 ARG 88 HD2 0.20 0.05 -0.01 -0.04 3.22 3.42 2qf3A1 ARG 88 HD3 0.08 0.01 -0.01 -0.04 3.22 3.27 2qf3A1 GLY 89 H -0.06 0.35 -0.38 -0.55 8.43 7.80 2qf3A1 GLY 89 HA2 -0.15 0.03 0.25 -0.51 4.01 3.63 2qf3A1 GLY 89 HA3 -0.24 0.31 0.78 -0.51 4.01 4.35 2qf3A1 TYR 90 H 0.03 -0.02 0.02 -0.55 8.29 7.77 2qf3A1 TYR 90 HA -0.03 0.35 0.85 -0.75 4.56 4.97 2qf3A1 TYR 90 HB2 -0.02 -0.14 0.10 -0.04 3.06 2.96 2qf3A1 TYR 90 HB3 -0.01 0.03 -0.03 -0.04 2.98 2.92 2qf3A1 TYR 90 HD2 -0.02 -0.04 -0.07 -0.04 7.15 6.99 2qf3A1 TYR 90 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.73 2qf3A1 ILE 91 H 0.08 0.69 0.39 -0.55 8.25 8.85 2qf3A1 ILE 91 HA 0.03 0.24 1.11 -0.75 4.18 4.80 2qf3A1 ILE 91 HB -0.01 -0.07 -0.07 -0.04 1.89 1.70 2qf3A1 ILE 91 HG12 -0.03 0.01 -0.31 -0.04 1.49 1.11 2qf3A1 ILE 91 HG13 -0.06 -0.01 -0.70 -0.04 1.21 0.40 2qf3A1 ILE 91 HG23 -0.01 -0.01 -0.38 -0.04 0.93 0.49 2qf3A1 ILE 91 HD13 -0.07 -0.01 -0.27 -0.04 0.88 0.49 2qf3A1 ILE 92 H 0.02 0.54 0.39 -0.55 8.25 8.66 2qf3A1 ILE 92 HA 0.03 0.27 1.07 -0.75 4.18 4.80 2qf3A1 ILE 92 HB 0.03 0.01 0.22 -0.04 1.89 2.10 2qf3A1 ILE 92 HG12 0.03 0.03 0.01 -0.04 1.49 1.52 2qf3A1 ILE 92 HG13 0.04 -0.07 -0.09 -0.04 1.21 1.05 2qf3A1 ILE 92 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.85 2qf3A1 ILE 92 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.76 2qf3A1 THR 93 H 0.01 0.54 0.42 -0.55 8.28 8.70 2qf3A1 THR 93 HA -0.02 0.28 0.78 -0.75 4.39 4.67 2qf3A1 THR 93 HB -0.03 -0.00 -0.12 -0.04 4.32 4.13 2qf3A1 THR 93 HG23 -0.03 0.01 -0.28 -0.04 1.22 0.89 2qf3A1 ASN 94 H -0.09 0.22 0.15 -0.55 8.53 8.25 2qf3A1 ASN 94 HA 0.01 0.36 1.11 -0.75 4.76 5.49 2qf3A1 ASN 94 HB2 -0.33 -0.04 0.07 -0.04 2.88 2.53 2qf3A1 ASN 94 HB3 -0.08 -0.11 0.09 -0.04 2.79 2.65 2qf3A1 ASN 94 HD21 0.10 0.02 -0.01 -0.04 7.03 7.09 2qf3A1 ASN 94 HD22 0.06 0.17 0.14 -0.04 7.74 8.08 2qf3A1 LYS 95 H 0.04 0.45 -0.35 -0.55 8.42 8.01 2qf3A1 LYS 95 HA -0.00 0.09 0.21 -0.75 4.32 3.86 2qf3A1 LYS 95 HB2 0.03 0.11 -0.27 -0.04 1.87 1.70 2qf3A1 LYS 95 HB3 0.07 -0.03 -0.08 -0.04 1.79 1.71 2qf3A1 LYS 95 HG2 0.04 0.03 -0.35 -0.04 1.46 1.14 2qf3A1 LYS 95 HG3 0.02 0.03 -0.13 -0.04 1.46 1.33 2qf3A1 LYS 95 HD2 0.03 -0.10 -0.32 -0.04 1.69 1.26 2qf3A1 LYS 95 HD3 0.04 0.00 -0.21 -0.04 1.68 1.47 2qf3A1 LYS 95 HE2 0.02 0.05 -0.14 -0.04 2.99 2.88 2qf3A1 LYS 95 HE3 0.02 -0.05 -0.13 -0.04 2.99 2.79 2qf3A1 HIS 96 H 0.17 0.15 -0.13 -0.55 8.41 8.06 2qf3A1 HIS 96 HA 0.01 0.06 0.27 -0.75 4.63 4.22 2qf3A1 HIS 96 HB2 0.01 0.05 0.06 -0.04 3.26 3.35 2qf3A1 HIS 96 HB3 0.02 -0.01 0.08 -0.04 3.20 3.24 2qf3A1 HIS 96 HD2 0.02 0.04 -0.18 -0.04 6.97 6.80 2qf3A1 HIS 96 HE1 0.02 0.07 0.08 -0.04 7.75 7.88 2qf3A1 VAL 97 H -0.38 0.14 -0.69 -0.55 8.24 6.76 2qf3A1 VAL 97 HA -0.14 0.08 0.35 -0.75 4.13 3.66 2qf3A1 VAL 97 HB -0.18 0.15 0.01 -0.04 2.12 2.05 2qf3A1 VAL 97 HG13 -0.10 0.00 -0.33 -0.04 0.97 0.50 2qf3A1 VAL 97 HG23 -0.41 0.01 -0.05 -0.04 0.95 0.45 2qf3A1 ILE 98 H -0.06 0.27 -0.18 -0.55 8.25 7.74 2qf3A1 ILE 98 HA -0.01 0.26 0.88 -0.75 4.18 4.56 2qf3A1 ILE 98 HB -0.00 -0.04 0.01 -0.04 1.89 1.82 2qf3A1 ILE 98 HG12 -0.01 -0.05 -0.17 -0.04 1.49 1.23 2qf3A1 ILE 98 HG13 -0.02 0.09 -0.03 -0.04 1.21 1.21 2qf3A1 ILE 98 HG23 -0.02 -0.01 -0.26 -0.04 0.93 0.60 2qf3A1 ILE 98 HD13 0.01 0.01 -0.26 -0.04 0.88 0.59 2qf3A1 ASN 99 H 0.01 0.24 -0.30 -0.55 8.53 7.93 2qf3A1 ASN 99 HA 0.02 -0.07 0.26 -0.75 4.76 4.22 2qf3A1 ASN 99 HB2 0.04 0.12 0.01 -0.04 2.88 3.00 2qf3A1 ASN 99 HB3 0.03 -0.00 -0.11 -0.04 2.79 2.66 2qf3A1 ASN 99 HD21 0.06 -0.09 -0.15 -0.04 7.03 6.80 2qf3A1 ASN 99 HD22 0.07 0.06 -0.05 -0.04 7.74 7.77 2qf3A1 ASP 100 H 0.01 0.06 0.14 -0.55 8.40 8.06 2qf3A1 ASP 100 HA 0.01 0.00 0.30 -0.75 4.63 4.19 2qf3A1 ASP 100 HB2 0.01 0.18 -0.09 -0.04 2.71 2.77 2qf3A1 ASP 100 HB3 0.01 -0.02 0.15 -0.04 2.70 2.79 2qf3A1 ALA 101 H 0.01 0.28 -0.29 -0.55 8.40 7.86 2qf3A1 ALA 101 HA 0.01 0.08 0.44 -0.75 4.34 4.11 2qf3A1 ALA 101 HB3 0.01 0.01 -0.05 -0.04 1.41 1.35 2qf3A1 ASP 102 H 0.01 0.57 0.43 -0.55 8.40 8.85 2qf3A1 ASP 102 HA 0.01 0.08 0.70 -0.75 4.63 4.67 2qf3A1 ASP 102 HB2 -0.00 0.06 0.23 -0.04 2.71 2.95 2qf3A1 ASP 102 HB3 -0.00 -0.04 0.08 -0.04 2.70 2.70 2qf3A1 GLN 103 H 0.01 0.39 0.23 -0.55 8.47 8.56 2qf3A1 GLN 103 HA 0.02 0.15 0.70 -0.75 4.36 4.48 2qf3A1 GLN 103 HB2 0.01 0.06 -0.21 -0.04 2.15 1.97 2qf3A1 GLN 103 HB3 0.01 -0.06 -0.05 -0.04 2.02 1.88 2qf3A1 GLN 103 HG2 0.03 0.01 -0.34 -0.04 2.40 2.06 2qf3A1 GLN 103 HG3 0.02 0.02 0.01 -0.04 2.39 2.41 2qf3A1 GLN 103 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.85 2qf3A1 GLN 103 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2qf3A1 ILE 104 H 0.03 0.25 0.17 -0.55 8.25 8.15 2qf3A1 ILE 104 HA 0.05 0.31 1.14 -0.75 4.18 4.92 2qf3A1 ILE 104 HB 0.03 0.07 0.10 -0.04 1.89 2.05 2qf3A1 ILE 104 HG12 0.02 0.06 -0.08 -0.04 1.49 1.44 2qf3A1 ILE 104 HG13 0.02 -0.07 -0.29 -0.04 1.21 0.83 2qf3A1 ILE 104 HG23 0.03 -0.01 -0.28 -0.04 0.93 0.63 2qf3A1 ILE 104 HD13 0.01 0.00 -0.13 -0.04 0.88 0.73 2qf3A1 ILE 105 H 0.11 0.69 0.35 -0.55 8.25 8.86 2qf3A1 ILE 105 HA 0.10 0.27 1.15 -0.75 4.18 4.95 2qf3A1 ILE 105 HB 0.19 -0.05 0.09 -0.04 1.89 2.08 2qf3A1 ILE 105 HG12 0.05 -0.04 -0.27 -0.04 1.49 1.19 2qf3A1 ILE 105 HG13 -0.00 -0.00 -0.12 -0.04 1.21 1.04 2qf3A1 ILE 105 HG23 0.09 0.01 -0.19 -0.04 0.93 0.80 2qf3A1 ILE 105 HD13 0.03 0.02 -0.11 -0.04 0.88 0.78 2qf3A1 VAL 106 H 0.16 0.72 0.32 -0.55 8.24 8.89 2qf3A1 VAL 106 HA 0.11 0.35 1.04 -0.75 4.13 4.87 2qf3A1 VAL 106 HB 0.14 -0.04 -0.02 -0.04 2.12 2.16 2qf3A1 VAL 106 HG13 0.08 -0.01 -0.33 -0.04 0.97 0.67 2qf3A1 VAL 106 HG23 0.03 -0.01 -0.31 -0.04 0.95 0.62 2qf3A1 ALA 107 H 0.15 0.66 0.28 -0.55 8.40 8.94 2qf3A1 ALA 107 HA 0.14 0.24 1.10 -0.75 4.34 5.06 2qf3A1 ALA 107 HB3 0.22 -0.00 0.01 -0.04 1.41 1.59 2qf3A1 LEU 108 H 0.13 0.76 0.24 -0.55 8.37 8.95 2qf3A1 LEU 108 HA 0.08 0.20 0.77 -0.75 4.35 4.64 2qf3A1 LEU 108 HB2 0.15 0.05 0.14 -0.04 1.64 1.94 2qf3A1 LEU 108 HB3 0.09 -0.15 0.08 -0.04 1.64 1.62 2qf3A1 LEU 108 HG 0.08 0.11 -0.04 -0.04 1.64 1.74 2qf3A1 LEU 108 HD13 0.23 -0.01 -0.27 -0.04 0.93 0.84 2qf3A1 LEU 108 HD23 0.15 -0.01 -0.01 -0.04 0.89 0.98 2qf3A1 GLN 109 H 0.04 0.35 0.19 -0.55 8.47 8.50 2qf3A1 GLN 109 HA 0.04 0.08 0.37 -0.75 4.36 4.10 2qf3A1 GLN 109 HB2 0.03 0.02 0.09 -0.04 2.15 2.24 2qf3A1 GLN 109 HB3 0.02 -0.03 0.08 -0.04 2.02 2.05 2qf3A1 GLN 109 HG2 0.02 0.28 0.15 -0.04 2.40 2.81 2qf3A1 GLN 109 HG3 0.02 -0.05 -0.00 -0.04 2.39 2.32 2qf3A1 GLN 109 HE21 0.02 -0.14 -0.06 -0.04 6.97 6.75 2qf3A1 GLN 109 HE22 0.02 0.66 0.21 -0.04 7.69 8.54 2qf3A1 ASP 110 H 0.05 0.04 -0.32 -0.55 8.40 7.62 2qf3A1 ASP 110 HA 0.02 0.21 0.63 -0.75 4.63 4.74 2qf3A1 ASP 110 HB2 0.02 0.02 0.15 -0.04 2.71 2.86 2qf3A1 ASP 110 HB3 0.03 0.02 0.06 -0.04 2.70 2.77 2qf3A1 GLY 111 H 0.03 0.50 -0.49 -0.55 8.43 7.93 2qf3A1 GLY 111 HA2 0.01 0.04 0.27 -0.51 4.01 3.81 2qf3A1 GLY 111 HA3 -0.00 0.17 0.77 -0.51 4.01 4.44 2qf3A1 ARG 112 H 0.02 0.02 -0.24 -0.55 8.46 7.71 2qf3A1 ARG 112 HA -0.16 0.08 0.55 -0.75 4.34 4.06 2qf3A1 ARG 112 HB2 0.12 -0.07 0.05 -0.04 1.90 1.96 2qf3A1 ARG 112 HB3 -0.40 0.06 -0.04 -0.04 1.80 1.38 2qf3A1 ARG 112 HG2 -0.09 0.03 0.01 -0.04 1.67 1.57 2qf3A1 ARG 112 HG3 0.00 0.02 -0.05 -0.04 1.67 1.60 2qf3A1 ARG 112 HD2 0.20 -0.03 -0.02 -0.04 3.22 3.34 2qf3A1 ARG 112 HD3 0.05 -0.02 0.00 -0.04 3.22 3.22 2qf3A1 VAL 113 H -0.33 0.18 0.26 -0.55 8.24 7.81 2qf3A1 VAL 113 HA 0.01 0.27 1.05 -0.75 4.13 4.71 2qf3A1 VAL 113 HB -0.12 -0.04 0.09 -0.04 2.12 2.00 2qf3A1 VAL 113 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.82 2qf3A1 VAL 113 HG23 -0.04 0.04 -0.09 -0.04 0.95 0.81 2qf3A1 PHE 114 H 0.20 0.66 0.36 -0.55 8.34 9.01 2qf3A1 PHE 114 HA 0.00 0.18 0.93 -0.75 4.62 4.98 2qf3A1 PHE 114 HB2 0.00 -0.04 -0.09 -0.04 3.15 2.98 2qf3A1 PHE 114 HB3 -0.01 0.08 0.03 -0.04 3.06 3.12 2qf3A1 PHE 114 HD2 -0.00 0.08 -0.17 -0.04 7.28 7.15 2qf3A1 PHE 114 HE2 -0.00 -0.02 -0.13 -0.04 7.38 7.19 2qf3A1 PHE 114 HZ -0.00 -0.04 -0.09 -0.04 7.32 7.14 2qf3A1 GLU 115 H 0.15 0.18 0.22 -0.55 8.60 8.60 2qf3A1 GLU 115 HA 0.07 0.20 0.89 -0.75 4.29 4.70 2qf3A1 GLU 115 HB2 0.04 -0.02 0.09 -0.04 2.09 2.17 2qf3A1 GLU 115 HB3 0.06 -0.04 0.18 -0.04 1.99 2.14 2qf3A1 GLU 115 HG2 0.03 -0.02 -0.18 -0.04 2.34 2.13 2qf3A1 GLU 115 HG3 0.04 0.11 0.11 -0.04 2.34 2.56 2qf3A1 ALA 116 H 0.05 0.69 0.31 -0.55 8.40 8.90 2qf3A1 ALA 116 HA 0.01 0.25 1.02 -0.75 4.34 4.87 2qf3A1 ALA 116 HB3 0.01 -0.03 -0.17 -0.04 1.41 1.18 2qf3A1 LEU 117 H -0.02 0.65 0.37 -0.55 8.37 8.82 2qf3A1 LEU 117 HA 0.01 0.13 0.78 -0.75 4.35 4.51 2qf3A1 LEU 117 HB2 -0.01 0.01 0.05 -0.04 1.64 1.66 2qf3A1 LEU 117 HB3 -0.02 0.01 0.19 -0.04 1.64 1.77 2qf3A1 LEU 117 HG 0.01 0.06 -0.48 -0.04 1.64 1.20 2qf3A1 LEU 117 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 2qf3A1 LEU 117 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.77 2qf3A1 LEU 118 H 0.01 0.18 0.13 -0.55 8.37 8.15 2qf3A1 LEU 118 HA 0.02 0.10 0.73 -0.75 4.35 4.44 2qf3A1 LEU 118 HB2 0.01 0.01 0.03 -0.04 1.64 1.65 2qf3A1 LEU 118 HB3 0.02 0.01 0.15 -0.04 1.64 1.78 2qf3A1 LEU 118 HG 0.02 0.02 -0.36 -0.04 1.64 1.28 2qf3A1 LEU 118 HD13 0.01 0.03 -0.09 -0.04 0.93 0.85 2qf3A1 LEU 118 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.76 2qf3A1 VAL 119 H 0.05 0.56 0.34 -0.55 8.24 8.63 2qf3A1 VAL 119 HA 0.05 0.07 0.50 -0.75 4.13 4.00 2qf3A1 VAL 119 HB 0.09 -0.02 -0.04 -0.04 2.12 2.11 2qf3A1 VAL 119 HG13 0.07 -0.00 -0.21 -0.04 0.97 0.79 2qf3A1 VAL 119 HG23 0.19 -0.01 -0.20 -0.04 0.95 0.89 2qf3A1 GLY 120 H 0.03 0.29 0.18 -0.55 8.43 8.38 2qf3A1 GLY 120 HA2 0.02 0.12 0.34 -0.51 4.01 3.97 2qf3A1 GLY 120 HA3 0.01 0.13 0.32 -0.51 4.01 3.96 2qf3A1 SER 121 H 0.01 0.38 0.22 -0.55 8.46 8.53 2qf3A1 SER 121 HA 0.01 0.18 0.76 -0.75 4.49 4.68 2qf3A1 SER 121 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 2qf3A1 SER 121 HB3 0.01 0.06 -0.22 -0.04 3.93 3.75 2qf3A1 ASP 122 H 0.02 0.68 0.23 -0.55 8.40 8.77 2qf3A1 ASP 122 HA 0.01 0.13 0.89 -0.75 4.63 4.90 2qf3A1 ASP 122 HB2 0.00 0.11 -0.23 -0.04 2.71 2.55 2qf3A1 ASP 122 HB3 0.01 -0.02 0.09 -0.04 2.70 2.73 2qf3A1 SER 123 H 0.01 0.25 0.14 -0.55 8.46 8.31 2qf3A1 SER 123 HA 0.03 0.06 0.44 -0.75 4.49 4.27 2qf3A1 SER 123 HB2 0.01 0.00 0.10 -0.04 3.95 4.03 2qf3A1 SER 123 HB3 0.02 0.07 0.02 -0.04 3.93 4.00 2qf3A1 LEU 124 H 0.00 0.08 -0.06 -0.55 8.37 7.84 2qf3A1 LEU 124 HA -0.00 0.12 0.39 -0.75 4.35 4.10 2qf3A1 LEU 124 HB2 -0.02 -0.04 0.03 -0.04 1.64 1.58 2qf3A1 LEU 124 HB3 -0.03 0.09 0.01 -0.04 1.64 1.67 2qf3A1 LEU 124 HG -0.01 -0.10 0.08 -0.04 1.64 1.58 2qf3A1 LEU 124 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 2qf3A1 LEU 124 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.85 2qf3A1 THR 125 H 0.00 0.02 -0.29 -0.55 8.28 7.47 2qf3A1 THR 125 HA -0.02 0.28 0.80 -0.75 4.39 4.70 2qf3A1 THR 125 HB 0.00 0.03 0.07 -0.04 4.32 4.38 2qf3A1 THR 125 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.06 2qf3A1 ASP 126 H 0.05 0.19 -0.28 -0.55 8.40 7.80 2qf3A1 ASP 126 HA 0.08 -0.03 0.37 -0.75 4.63 4.30 2qf3A1 ASP 126 HB2 0.12 0.09 -0.05 -0.04 2.71 2.83 2qf3A1 ASP 126 HB3 0.16 0.19 0.11 -0.04 2.70 3.12 2qf3A1 LEU 127 H 0.04 0.22 -0.08 -0.55 8.37 8.00 2qf3A1 LEU 127 HA 0.04 0.32 1.11 -0.75 4.35 5.06 2qf3A1 LEU 127 HB2 0.02 -0.11 -0.02 -0.04 1.64 1.49 2qf3A1 LEU 127 HB3 0.02 0.06 -0.04 -0.04 1.64 1.64 2qf3A1 LEU 127 HG 0.05 0.16 -0.18 -0.04 1.64 1.64 2qf3A1 LEU 127 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2qf3A1 LEU 127 HD23 0.05 0.02 0.04 -0.04 0.89 0.96 2qf3A1 ALA 128 H 0.01 0.64 0.28 -0.55 8.40 8.79 2qf3A1 ALA 128 HA 0.01 0.16 0.84 -0.75 4.34 4.59 2qf3A1 ALA 128 HB3 0.00 -0.01 -0.23 -0.04 1.41 1.14 2qf3A1 VAL 129 H 0.02 0.63 0.30 -0.55 8.24 8.65 2qf3A1 VAL 129 HA 0.04 0.37 1.19 -0.75 4.13 4.98 2qf3A1 VAL 129 HB 0.04 -0.06 0.04 -0.04 2.12 2.10 2qf3A1 VAL 129 HG13 0.14 0.01 -0.14 -0.04 0.97 0.93 2qf3A1 VAL 129 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.74 2qf3A1 LEU 130 H 0.05 0.72 0.40 -0.55 8.37 8.98 2qf3A1 LEU 130 HA 0.02 0.25 1.07 -0.75 4.35 4.93 2qf3A1 LEU 130 HB2 -0.01 -0.04 -0.11 -0.04 1.64 1.44 2qf3A1 LEU 130 HB3 -0.01 0.01 -0.08 -0.04 1.64 1.53 2qf3A1 LEU 130 HG 0.00 -0.01 -0.30 -0.04 1.64 1.29 2qf3A1 LEU 130 HD13 -0.00 -0.00 -0.28 -0.04 0.93 0.60 2qf3A1 LEU 130 HD23 0.01 0.01 -0.30 -0.04 0.89 0.56 2qf3A1 LYS 131 H -0.03 0.50 0.34 -0.55 8.42 8.68 2qf3A1 LYS 131 HA -0.25 0.33 0.98 -0.75 4.32 4.63 2qf3A1 LYS 131 HB2 -0.06 -0.03 -0.08 -0.04 1.87 1.65 2qf3A1 LYS 131 HB3 -0.12 -0.07 0.05 -0.04 1.79 1.61 2qf3A1 LYS 131 HG2 -1.07 -0.04 -0.09 -0.04 1.46 0.22 2qf3A1 LYS 131 HG3 -0.29 -0.03 -0.08 -0.04 1.46 1.02 2qf3A1 LYS 131 HD2 -0.22 -0.13 -0.26 -0.04 1.69 1.04 2qf3A1 LYS 131 HD3 -0.38 0.15 0.02 -0.04 1.68 1.43 2qf3A1 LYS 131 HE2 -0.63 -0.07 -0.05 -0.04 2.99 2.20 2qf3A1 LYS 131 HE3 -0.24 -0.11 -0.04 -0.04 2.99 2.55 2qf3A1 ILE 132 H -0.25 0.61 0.31 -0.55 8.25 8.36 2qf3A1 ILE 132 HA -0.14 0.21 1.00 -0.75 4.18 4.50 2qf3A1 ILE 132 HB -0.67 -0.02 -0.07 -0.04 1.89 1.09 2qf3A1 ILE 132 HG12 -0.28 0.12 0.02 -0.04 1.49 1.31 2qf3A1 ILE 132 HG13 -0.42 -0.03 -0.03 -0.04 1.21 0.68 2qf3A1 ILE 132 HG23 -0.12 -0.00 -0.29 -0.04 0.93 0.47 2qf3A1 ILE 132 HD13 -0.73 -0.01 -0.17 -0.04 0.88 -0.07 2qf3A1 ASN 133 H -0.07 0.20 0.09 -0.55 8.53 8.20 2qf3A1 ASN 133 HA -0.11 0.25 0.94 -0.75 4.76 5.08 2qf3A1 ASN 133 HB2 -0.04 0.01 0.02 -0.04 2.88 2.83 2qf3A1 ASN 133 HB3 0.02 -0.03 0.21 -0.04 2.79 2.95 2qf3A1 ASN 133 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 2qf3A1 ASN 133 HD22 -0.03 0.00 -0.01 -0.04 7.74 7.66 2qf3A1 ALA 134 H -0.15 0.30 0.00 -0.55 8.40 8.01 2qf3A1 ALA 134 HA 0.27 0.14 0.81 -0.75 4.34 4.80 2qf3A1 ALA 134 HB3 -0.13 0.01 -0.11 -0.04 1.41 1.13 2qf3A1 THR 135 H 0.14 0.09 0.15 -0.55 8.28 8.11 2qf3A1 THR 135 HA 0.03 0.22 0.76 -0.75 4.39 4.64 2qf3A1 THR 135 HB 0.05 -0.05 0.17 -0.04 4.32 4.45 2qf3A1 THR 135 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 2qf3A1 GLY 136 H 0.07 0.05 0.08 -0.55 8.43 8.08 2qf3A1 GLY 136 HA2 0.03 0.13 0.42 -0.51 4.01 4.07 2qf3A1 GLY 136 HA3 0.04 0.00 0.37 -0.51 4.01 3.91 2qf3A1 GLY 137 H 0.02 0.10 -0.52 -0.55 8.43 7.49 2qf3A1 GLY 137 HA2 0.01 -0.00 0.32 -0.51 4.01 3.83 2qf3A1 GLY 137 HA3 0.01 0.20 0.77 -0.51 4.01 4.48 2qf3A1 LEU 138 H -0.00 0.17 0.11 -0.55 8.37 8.10 2qf3A1 LEU 138 HA 0.02 0.21 0.86 -0.75 4.35 4.68 2qf3A1 LEU 138 HB2 -0.03 -0.05 -0.01 -0.04 1.64 1.51 2qf3A1 LEU 138 HB3 -0.04 0.16 -0.07 -0.04 1.64 1.66 2qf3A1 LEU 138 HG -0.06 -0.12 -0.38 -0.04 1.64 1.04 2qf3A1 LEU 138 HD13 -0.16 0.03 -0.10 -0.04 0.93 0.66 2qf3A1 LEU 138 HD23 -0.10 0.02 -0.10 -0.04 0.89 0.67 2qf3A1 PRO 139 HA 0.01 0.05 0.51 -0.51 4.44 4.50 2qf3A1 PRO 139 HB2 0.01 0.05 -0.23 -0.04 2.28 2.07 2qf3A1 PRO 139 HB3 0.01 -0.00 0.00 -0.04 2.02 1.99 2qf3A1 PRO 139 HG2 0.01 0.06 -0.06 -0.04 2.03 2.01 2qf3A1 PRO 139 HG3 0.03 0.04 -0.00 -0.04 2.03 2.06 2qf3A1 PRO 139 HD2 0.02 0.04 0.18 -0.04 3.68 3.88 2qf3A1 PRO 139 HD3 0.03 0.12 0.10 -0.04 3.65 3.86 2qf3A1 THR 140 H 0.00 0.17 0.14 -0.55 8.28 8.04 2qf3A1 THR 140 HA 0.00 0.26 0.88 -0.75 4.39 4.78 2qf3A1 THR 140 HB 0.01 0.11 -0.16 -0.04 4.32 4.23 2qf3A1 THR 140 HG23 0.00 -0.00 -0.40 -0.04 1.22 0.78 2qf3A1 ILE 141 H 0.00 0.52 0.22 -0.55 8.25 8.44 2qf3A1 ILE 141 HA -0.01 0.15 0.49 -0.75 4.18 4.06 2qf3A1 ILE 141 HB -0.01 0.02 0.07 -0.04 1.89 1.94 2qf3A1 ILE 141 HG12 -0.03 -0.13 -0.03 -0.04 1.49 1.26 2qf3A1 ILE 141 HG13 -0.04 0.17 0.03 -0.04 1.21 1.33 2qf3A1 ILE 141 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.77 2qf3A1 ILE 141 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.83 2qf3A1 PRO 142 HA -0.03 0.05 0.52 -0.51 4.44 4.47 2qf3A1 PRO 142 HB2 -0.06 -0.07 -0.11 -0.04 2.28 2.00 2qf3A1 PRO 142 HB3 -0.03 -0.03 -0.01 -0.04 2.02 1.90 2qf3A1 PRO 142 HG2 -0.02 -0.01 -0.07 -0.04 2.03 1.89 2qf3A1 PRO 142 HG3 -0.02 0.09 0.04 -0.04 2.03 2.10 2qf3A1 PRO 142 HD2 -0.03 0.08 0.25 -0.04 3.68 3.94 2qf3A1 PRO 142 HD3 -0.02 0.31 0.29 -0.04 3.65 4.19 2qf3A1 ILE 143 H -0.04 0.26 0.19 -0.55 8.25 8.11 2qf3A1 ILE 143 HA -0.20 0.09 0.93 -0.75 4.18 4.25 2qf3A1 ILE 143 HB 0.00 -0.00 0.14 -0.04 1.89 1.99 2qf3A1 ILE 143 HG12 -0.06 -0.02 -0.11 -0.04 1.49 1.27 2qf3A1 ILE 143 HG13 -0.03 0.20 -0.43 -0.04 1.21 0.92 2qf3A1 ILE 143 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.73 2qf3A1 ILE 143 HD13 0.05 -0.00 -0.00 -0.04 0.88 0.88 2qf3A1 ASN 144 H -0.23 0.26 0.04 -0.55 8.53 8.05 2qf3A1 ASN 144 HA -0.01 0.16 0.83 -0.75 4.76 4.99 2qf3A1 ASN 144 HB2 -0.05 0.06 -0.00 -0.04 2.88 2.84 2qf3A1 ASN 144 HB3 -0.09 0.02 0.16 -0.04 2.79 2.84 2qf3A1 ASN 144 HD21 0.01 0.04 -0.05 -0.04 7.03 6.98 2qf3A1 ASN 144 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 2qf3A1 ALA 145 H 0.05 0.24 0.04 -0.55 8.40 8.20 2qf3A1 ALA 145 HA 0.28 0.11 0.35 -0.75 4.34 4.33 2qf3A1 ALA 145 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 2qf3A1 ARG 146 H 0.06 -0.02 -0.35 -0.55 8.46 7.59 2qf3A1 ARG 146 HA 0.06 0.22 0.73 -0.75 4.34 4.60 2qf3A1 ARG 146 HB2 0.04 -0.04 0.00 -0.04 1.90 1.85 2qf3A1 ARG 146 HB3 0.04 0.02 0.08 -0.04 1.80 1.89 2qf3A1 ARG 146 HG2 0.03 0.06 -0.05 -0.04 1.67 1.67 2qf3A1 ARG 146 HG3 0.03 -0.07 -0.08 -0.04 1.67 1.51 2qf3A1 ARG 146 HD2 0.02 0.01 -0.02 -0.04 3.22 3.20 2qf3A1 ARG 146 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 2qf3A1 ARG 147 H 0.10 0.34 -0.23 -0.55 8.46 8.12 2qf3A1 ARG 147 HA 0.04 0.09 0.63 -0.75 4.34 4.35 2qf3A1 ARG 147 HB2 -0.00 -0.10 0.04 -0.04 1.90 1.80 2qf3A1 ARG 147 HB3 -0.02 0.09 0.04 -0.04 1.80 1.87 2qf3A1 ARG 147 HG2 -0.04 -0.07 -0.11 -0.04 1.67 1.41 2qf3A1 ARG 147 HG3 -0.01 0.07 -0.19 -0.04 1.67 1.51 2qf3A1 ARG 147 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.17 2qf3A1 ARG 147 HD3 0.03 0.04 0.03 -0.04 3.22 3.28 2qf3A1 VAL 148 H -0.02 0.19 0.16 -0.55 8.24 8.01 2qf3A1 VAL 148 HA 0.06 0.19 0.85 -0.75 4.13 4.49 2qf3A1 VAL 148 HB -0.10 -0.05 0.07 -0.04 2.12 2.01 2qf3A1 VAL 148 HG13 -0.21 0.01 -0.15 -0.04 0.97 0.57 2qf3A1 VAL 148 HG23 -0.00 0.01 -0.14 -0.04 0.95 0.77 2qf3A1 PRO 149 HA -0.08 0.01 0.48 -0.51 4.44 4.35 2qf3A1 PRO 149 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 2qf3A1 PRO 149 HB3 0.02 0.01 0.08 -0.04 2.02 2.10 2qf3A1 PRO 149 HG2 -0.01 0.00 0.09 -0.04 2.03 2.08 2qf3A1 PRO 149 HG3 0.07 0.05 0.10 -0.04 2.03 2.21 2qf3A1 PRO 149 HD2 0.03 0.09 0.25 -0.04 3.68 4.01 2qf3A1 PRO 149 HD3 0.19 0.16 0.17 -0.04 3.65 4.14 2qf3A1 HIS 150 H -0.00 0.14 0.23 -0.55 8.41 8.23 2qf3A1 HIS 150 HA 0.02 0.18 0.82 -0.75 4.63 4.90 2qf3A1 HIS 150 HB2 0.01 -0.06 0.07 -0.04 3.26 3.25 2qf3A1 HIS 150 HB3 0.01 0.08 0.03 -0.04 3.20 3.28 2qf3A1 HIS 150 HD2 0.02 -0.03 0.05 -0.04 6.97 6.97 2qf3A1 HIS 150 HE1 0.02 -0.03 0.01 -0.04 7.75 7.70 2qf3A1 ILE 151 H 0.12 0.15 0.08 -0.55 8.25 8.04 2qf3A1 ILE 151 HA 0.04 0.06 0.32 -0.75 4.18 3.84 2qf3A1 ILE 151 HB 0.04 -0.01 0.11 -0.04 1.89 1.99 2qf3A1 ILE 151 HG12 0.03 -0.05 -0.22 -0.04 1.49 1.21 2qf3A1 ILE 151 HG13 0.05 -0.05 -0.03 -0.04 1.21 1.14 2qf3A1 ILE 151 HG23 0.02 0.03 -0.17 -0.04 0.93 0.77 2qf3A1 ILE 151 HD13 0.03 0.01 0.02 -0.04 0.88 0.90 2qf3A1 GLY 152 H 0.01 0.69 0.34 -0.55 8.43 8.93 2qf3A1 GLY 152 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 2qf3A1 GLY 152 HA3 0.02 0.18 0.85 -0.51 4.01 4.55 2qf3A1 ASP 153 H 0.04 0.54 -0.09 -0.55 8.40 8.35 2qf3A1 ASP 153 HA 0.02 0.04 0.43 -0.75 4.63 4.37 2qf3A1 ASP 153 HB2 0.01 -0.03 0.15 -0.04 2.71 2.80 2qf3A1 ASP 153 HB3 0.00 0.04 0.03 -0.04 2.70 2.73 2qf3A1 VAL 154 H -0.01 0.06 0.27 -0.55 8.24 8.00 2qf3A1 VAL 154 HA -0.08 0.22 0.66 -0.75 4.13 4.18 2qf3A1 VAL 154 HB -0.08 -0.14 0.21 -0.04 2.12 2.07 2qf3A1 VAL 154 HG13 -0.53 0.02 -0.08 -0.04 0.97 0.33 2qf3A1 VAL 154 HG23 0.01 0.02 0.09 -0.04 0.95 1.03 2qf3A1 VAL 155 H -0.13 0.63 0.25 -0.55 8.24 8.44 2qf3A1 VAL 155 HA -0.11 0.27 0.91 -0.75 4.13 4.45 2qf3A1 VAL 155 HB -0.06 0.03 -0.18 -0.04 2.12 1.88 2qf3A1 VAL 155 HG13 -0.04 -0.00 -0.41 -0.04 0.97 0.47 2qf3A1 VAL 155 HG23 -0.06 -0.05 -0.42 -0.04 0.95 0.38 2qf3A1 LEU 156 H -0.09 0.66 0.27 -0.55 8.37 8.66 2qf3A1 LEU 156 HA -0.09 0.32 1.07 -0.75 4.35 4.90 2qf3A1 LEU 156 HB2 -0.05 -0.05 0.01 -0.04 1.64 1.51 2qf3A1 LEU 156 HB3 -0.04 0.07 -0.06 -0.04 1.64 1.57 2qf3A1 LEU 156 HG -0.17 -0.05 -0.29 -0.04 1.64 1.09 2qf3A1 LEU 156 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.77 2qf3A1 LEU 156 HD23 -0.21 0.01 -0.18 -0.04 0.89 0.47 2qf3A1 ALA 157 H -0.04 0.58 0.28 -0.55 8.40 8.67 2qf3A1 ALA 157 HA -0.03 0.25 0.87 -0.75 4.34 4.67 2qf3A1 ALA 157 HB3 -0.03 -0.02 -0.10 -0.04 1.41 1.22 2qf3A1 ILE 158 H -0.02 0.61 0.26 -0.55 8.25 8.56 2qf3A1 ILE 158 HA -0.01 0.34 1.01 -0.75 4.18 4.77 2qf3A1 ILE 158 HB -0.01 -0.11 0.16 -0.04 1.89 1.89 2qf3A1 ILE 158 HG12 -0.01 0.05 -0.30 -0.04 1.49 1.19 2qf3A1 ILE 158 HG13 -0.02 0.00 -0.44 -0.04 1.21 0.71 2qf3A1 ILE 158 HG23 -0.00 0.01 -0.06 -0.04 0.93 0.84 2qf3A1 ILE 158 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 2qf3A1 GLY 159 H -0.01 0.50 0.31 -0.55 8.43 8.68 2qf3A1 GLY 159 HA2 -0.03 0.12 0.48 -0.51 4.01 4.08 2qf3A1 GLY 159 HA3 -0.03 -0.02 0.33 -0.51 4.01 3.78 2qf3A1 ASN 160 H -0.05 0.44 -0.09 -0.55 8.53 8.28 2qf3A1 ASN 160 HA -0.00 0.27 0.57 -0.75 4.76 4.84 2qf3A1 ASN 160 HB2 -0.05 0.01 -0.16 -0.04 2.88 2.64 2qf3A1 ASN 160 HB3 -0.09 0.14 0.12 -0.04 2.79 2.92 2qf3A1 ASN 160 HD21 0.08 0.04 -0.03 -0.04 7.03 7.07 2qf3A1 ASN 160 HD22 -0.15 0.09 0.05 -0.04 7.74 7.68 2qf3A1 PRO 161 HA -0.16 0.18 0.27 -0.51 4.44 4.21 2qf3A1 PRO 161 HB2 0.02 0.04 -0.14 -0.04 2.28 2.16 2qf3A1 PRO 161 HB3 -0.06 -0.09 -0.14 -0.04 2.02 1.69 2qf3A1 PRO 161 HG2 0.07 0.06 -0.05 -0.04 2.03 2.07 2qf3A1 PRO 161 HG3 0.03 0.05 -0.12 -0.04 2.03 1.94 2qf3A1 PRO 161 HD2 0.01 0.32 -0.04 -0.04 3.68 3.93 2qf3A1 PRO 161 HD3 -0.02 0.03 -0.42 -0.04 3.65 3.21 2qf3A1 TYR 162 H -0.39 0.63 0.32 -0.55 8.29 8.30 2qf3A1 TYR 162 HA 0.05 0.02 0.33 -0.75 4.56 4.20 2qf3A1 TYR 162 HB2 0.03 0.11 -0.19 -0.04 3.06 2.97 2qf3A1 TYR 162 HB3 0.03 0.02 0.16 -0.04 2.98 3.15 2qf3A1 TYR 162 HD2 0.03 0.04 -0.09 -0.04 7.15 7.09 2qf3A1 TYR 162 HE2 0.05 0.00 -0.01 -0.04 6.85 6.86 2qf3A1 ASN 163 H 0.03 0.32 -0.41 -0.55 8.53 7.93 2qf3A1 ASN 163 HA 0.07 0.00 0.18 -0.75 4.76 4.26 2qf3A1 ASN 163 HB2 0.10 -0.07 -0.16 -0.04 2.88 2.71 2qf3A1 ASN 163 HB3 0.10 0.14 0.04 -0.04 2.79 3.03 2qf3A1 ASN 163 HD21 0.11 -0.02 -0.01 -0.04 7.03 7.07 2qf3A1 ASN 163 HD22 0.09 0.01 -0.01 -0.04 7.74 7.79 2qf3A1 LEU 164 H 0.10 0.56 -0.44 -0.55 8.37 8.05 2qf3A1 LEU 164 HA 0.07 0.03 0.37 -0.75 4.35 4.07 2qf3A1 LEU 164 HB2 0.08 0.11 -0.03 -0.04 1.64 1.75 2qf3A1 LEU 164 HB3 0.06 -0.07 -0.00 -0.04 1.64 1.58 2qf3A1 LEU 164 HG 0.18 0.08 -0.07 -0.04 1.64 1.78 2qf3A1 LEU 164 HD13 0.12 -0.04 -0.09 -0.04 0.93 0.88 2qf3A1 LEU 164 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 2qf3A1 GLY 165 H 0.05 -0.07 -0.49 -0.55 8.43 7.38 2qf3A1 GLY 165 HA2 0.05 -0.03 0.21 -0.51 4.01 3.73 2qf3A1 GLY 165 HA3 0.04 0.22 0.73 -0.51 4.01 4.49 2qf3A1 GLN 166 H 0.03 0.08 0.05 -0.55 8.47 8.09 2qf3A1 GLN 166 HA 0.01 0.18 0.31 -0.75 4.36 4.11 2qf3A1 GLN 166 HB2 0.02 0.00 0.08 -0.04 2.15 2.21 2qf3A1 GLN 166 HB3 0.02 -0.03 0.05 -0.04 2.02 2.02 2qf3A1 GLN 166 HG2 0.01 -0.05 -0.24 -0.04 2.40 2.08 2qf3A1 GLN 166 HG3 0.00 0.01 -0.01 -0.04 2.39 2.35 2qf3A1 GLN 166 HE21 0.01 0.38 0.15 -0.04 6.97 7.47 2qf3A1 GLN 166 HE22 0.00 -0.05 -0.05 -0.04 7.69 7.56 2qf3A1 THR 167 H 0.01 0.55 0.39 -0.55 8.28 8.68 2qf3A1 THR 167 HA 0.02 0.10 0.88 -0.75 4.39 4.63 2qf3A1 THR 167 HB 0.01 -0.06 0.03 -0.04 4.32 4.27 2qf3A1 THR 167 HG23 0.02 -0.03 -0.22 -0.04 1.22 0.95 2qf3A1 ILE 168 H 0.02 0.19 0.16 -0.55 8.25 8.06 2qf3A1 ILE 168 HA -0.00 0.38 1.01 -0.75 4.18 4.82 2qf3A1 ILE 168 HB 0.02 -0.04 0.08 -0.04 1.89 1.91 2qf3A1 ILE 168 HG12 0.02 0.02 -0.03 -0.04 1.49 1.45 2qf3A1 ILE 168 HG13 0.02 -0.04 -0.04 -0.04 1.21 1.11 2qf3A1 ILE 168 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2qf3A1 ILE 168 HD13 0.01 0.02 -0.20 -0.04 0.88 0.67 2qf3A1 THR 169 H -0.01 0.57 0.33 -0.55 8.28 8.62 2qf3A1 THR 169 HA 0.00 0.19 0.91 -0.75 4.39 4.73 2qf3A1 THR 169 HB -0.01 -0.14 0.07 -0.04 4.32 4.19 2qf3A1 THR 169 HG23 0.01 0.01 -0.18 -0.04 1.22 1.01 2qf3A1 GLN 170 H -0.01 0.20 0.20 -0.55 8.47 8.31 2qf3A1 GLN 170 HA -0.09 0.32 1.27 -0.75 4.36 5.11 2qf3A1 GLN 170 HB2 -0.06 -0.03 -0.08 -0.04 2.15 1.94 2qf3A1 GLN 170 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 2qf3A1 GLN 170 HG2 -0.24 0.15 0.11 -0.04 2.40 2.38 2qf3A1 GLN 170 HG3 -0.33 -0.08 -0.04 -0.04 2.39 1.90 2qf3A1 GLN 170 HE21 -0.03 -0.06 -0.13 -0.04 6.97 6.71 2qf3A1 GLN 170 HE22 -0.12 0.32 0.03 -0.04 7.69 7.89 2qf3A1 GLY 171 H -0.10 0.73 0.32 -0.55 8.43 8.83 2qf3A1 GLY 171 HA2 -0.05 0.16 0.41 -0.51 4.01 4.02 2qf3A1 GLY 171 HA3 -0.05 -0.08 0.19 -0.51 4.01 3.55 2qf3A1 ILE 172 H -0.05 0.08 0.18 -0.55 8.25 7.90 2qf3A1 ILE 172 HA -0.05 0.23 0.95 -0.75 4.18 4.56 2qf3A1 ILE 172 HB -0.02 0.01 -0.11 -0.04 1.89 1.72 2qf3A1 ILE 172 HG12 -0.03 -0.08 -0.06 -0.04 1.49 1.29 2qf3A1 ILE 172 HG13 -0.03 -0.09 -0.45 -0.04 1.21 0.60 2qf3A1 ILE 172 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.61 2qf3A1 ILE 172 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.79 2qf3A1 ILE 173 H -0.02 0.56 0.15 -0.55 8.25 8.39 2qf3A1 ILE 173 HA -0.02 0.16 0.78 -0.75 4.18 4.34 2qf3A1 ILE 173 HB 0.01 0.02 0.24 -0.04 1.89 2.12 2qf3A1 ILE 173 HG12 0.01 0.02 -0.06 -0.04 1.49 1.41 2qf3A1 ILE 173 HG13 -0.01 -0.00 -0.12 -0.04 1.21 1.03 2qf3A1 ILE 173 HG23 0.02 -0.01 -0.24 -0.04 0.93 0.67 2qf3A1 ILE 173 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 2qf3A1 SER 174 H -0.04 0.59 0.36 -0.55 8.46 8.83 2qf3A1 SER 174 HA -0.02 0.08 0.59 -0.75 4.49 4.38 2qf3A1 SER 174 HB2 -0.08 -0.01 -0.26 -0.04 3.95 3.56 2qf3A1 SER 174 HB3 -0.05 0.02 -0.08 -0.04 3.93 3.78 2qf3A1 ALA 175 H 0.00 0.39 0.21 -0.55 8.40 8.46 2qf3A1 ALA 175 HA 0.02 0.08 0.40 -0.75 4.34 4.09 2qf3A1 ALA 175 HB3 0.03 0.05 0.02 -0.04 1.41 1.46 2qf3A1 THR 176 H 0.04 0.23 0.20 -0.55 8.28 8.21 2qf3A1 THR 176 HA 0.07 0.24 0.95 -0.75 4.39 4.90 2qf3A1 THR 176 HB 0.03 -0.01 0.14 -0.04 4.32 4.44 2qf3A1 THR 176 HG23 0.04 0.01 -0.18 -0.04 1.22 1.04 2qf3A1 GLY 177 H 0.04 0.21 0.05 -0.55 8.43 8.19 2qf3A1 GLY 177 HA2 0.01 0.04 0.40 -0.51 4.01 3.95 2qf3A1 GLY 177 HA3 0.02 0.12 0.52 -0.51 4.01 4.16 2qf3A1 ARG 178 H 0.09 0.28 -0.76 -0.55 8.46 7.51 2qf3A1 ARG 178 HA 0.06 0.08 0.12 -0.75 4.34 3.85 2qf3A1 ARG 178 HB2 0.29 0.03 -0.21 -0.04 1.90 1.96 2qf3A1 ARG 178 HB3 0.17 0.02 -0.05 -0.04 1.80 1.89 2qf3A1 ARG 178 HG2 0.14 0.02 -0.26 -0.04 1.67 1.54 2qf3A1 ARG 178 HG3 0.31 -0.03 -0.21 -0.04 1.67 1.71 2qf3A1 ARG 178 HD2 0.10 0.01 -0.05 -0.04 3.22 3.24 2qf3A1 ARG 178 HD3 0.07 0.04 -0.04 -0.04 3.22 3.25 2qf3A1 ASN 188 HA -0.16 -0.01 5.13 -0.75 4.76 8.97 2qf3A1 ASN 188 HB2 -0.03 -0.13 -0.08 -0.04 2.88 2.60 2qf3A1 ASN 188 HB3 -0.07 0.00 0.20 -0.04 2.79 2.88 2qf3A1 ASN 188 HD21 -0.08 -0.08 0.03 -0.04 7.03 6.86 2qf3A1 ASN 188 HD22 -0.14 0.04 0.17 -0.04 7.74 7.77 2qf3A1 PHE 189 H 0.08 0.12 -0.45 -0.55 8.34 7.54 2qf3A1 PHE 189 HA 0.05 0.20 0.94 -0.75 4.62 5.05 2qf3A1 PHE 189 HB2 0.04 0.21 -0.02 -0.04 3.15 3.34 2qf3A1 PHE 189 HB3 0.22 0.04 -0.02 -0.04 3.06 3.26 2qf3A1 PHE 189 HD2 -0.08 0.10 -0.19 -0.04 7.28 7.07 2qf3A1 PHE 189 HE2 -0.05 -0.02 -0.10 -0.04 7.38 7.16 2qf3A1 PHE 189 HZ -0.02 0.01 -0.09 -0.04 7.32 7.18 2qf3A1 LEU 190 H 0.29 0.72 0.35 -0.55 8.37 9.19 2qf3A1 LEU 190 HA 0.12 0.10 0.85 -0.75 4.35 4.66 2qf3A1 LEU 190 HB2 0.11 -0.08 0.01 -0.04 1.64 1.64 2qf3A1 LEU 190 HB3 0.06 0.02 0.01 -0.04 1.64 1.69 2qf3A1 LEU 190 HG 0.11 0.01 -0.08 -0.04 1.64 1.64 2qf3A1 LEU 190 HD13 0.08 0.00 -0.15 -0.04 0.93 0.82 2qf3A1 LEU 190 HD23 0.06 -0.01 0.00 -0.04 0.89 0.90 2qf3A1 GLN 191 H 0.05 0.63 0.35 -0.55 8.47 8.96 2qf3A1 GLN 191 HA -0.20 0.32 1.07 -0.75 4.36 4.79 2qf3A1 GLN 191 HB2 0.08 -0.01 -0.09 -0.04 2.15 2.10 2qf3A1 GLN 191 HB3 -0.04 -0.16 0.05 -0.04 2.02 1.83 2qf3A1 GLN 191 HG2 -0.30 0.01 -0.02 -0.04 2.40 2.05 2qf3A1 GLN 191 HG3 -0.86 0.07 0.03 -0.04 2.39 1.58 2qf3A1 GLN 191 HE21 -0.09 0.01 -0.07 -0.04 6.97 6.77 2qf3A1 GLN 191 HE22 -0.16 0.06 -0.06 -0.04 7.69 7.48 2qf3A1 THR 192 H -0.26 0.74 0.33 -0.55 8.28 8.54 2qf3A1 THR 192 HA -0.08 0.08 0.98 -0.75 4.39 4.62 2qf3A1 THR 192 HB -0.05 0.01 -0.26 -0.04 4.32 3.98 2qf3A1 THR 192 HG23 -0.09 0.03 -0.30 -0.04 1.22 0.81 2qf3A1 ASP 193 H -0.07 0.18 0.22 -0.55 8.40 8.18 2qf3A1 ASP 193 HA -0.09 0.31 0.77 -0.75 4.63 4.87 2qf3A1 ASP 193 HB2 -0.05 -0.03 0.25 -0.04 2.71 2.84 2qf3A1 ASP 193 HB3 -0.06 0.13 0.15 -0.04 2.70 2.87 2qf3A1 ALA 194 H -0.07 0.02 -0.31 -0.55 8.40 7.50 2qf3A1 ALA 194 HA -0.05 0.16 -0.04 -0.75 4.34 3.67 2qf3A1 ALA 194 HB3 -0.06 0.01 -0.25 -0.04 1.41 1.07 2qf3A1 SER 195 H -0.03 0.12 0.05 -0.55 8.46 8.06 2qf3A1 SER 195 HA -0.03 -0.03 0.20 -0.75 4.49 3.88 2qf3A1 SER 195 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.95 2qf3A1 SER 195 HB3 0.00 0.03 -0.08 -0.04 3.93 3.85 2qf3A1 ILE 196 H -0.04 0.18 0.12 -0.55 8.25 7.95 2qf3A1 ILE 196 HA -0.05 0.12 0.65 -0.75 4.18 4.15 2qf3A1 ILE 196 HB -0.07 -0.02 -0.01 -0.04 1.89 1.75 2qf3A1 ILE 196 HG12 -0.06 0.37 -0.30 -0.04 1.49 1.45 2qf3A1 ILE 196 HG13 -0.06 -0.07 -0.20 -0.04 1.21 0.83 2qf3A1 ILE 196 HG23 -0.07 -0.02 -0.32 -0.04 0.93 0.49 2qf3A1 ILE 196 HD13 -0.04 0.03 -0.24 -0.04 0.88 0.59 2qf3A1 ASN 197 H -0.09 0.21 0.06 -0.55 8.53 8.17 2qf3A1 ASN 197 HA -0.16 0.21 0.74 -0.75 4.76 4.79 2qf3A1 ASN 197 HB2 -0.15 -0.02 -0.13 -0.04 2.88 2.54 2qf3A1 ASN 197 HB3 -0.35 0.00 0.06 -0.04 2.79 2.46 2qf3A1 ASN 197 HD21 0.06 0.02 -0.30 -0.04 7.03 6.78 2qf3A1 ASN 197 HD22 0.03 0.00 -0.35 -0.04 7.74 7.38 2qf3A1 HIS 198 H -0.37 0.20 0.15 -0.55 8.41 7.84 2qf3A1 HIS 198 HA -0.11 0.02 0.50 -0.75 4.63 4.29 2qf3A1 HIS 198 HB2 -0.34 -0.00 0.21 -0.04 3.26 3.08 2qf3A1 HIS 198 HB3 -0.13 0.09 0.08 -0.04 3.20 3.20 2qf3A1 HIS 198 HD2 0.03 0.01 0.08 -0.04 6.97 7.05 2qf3A1 HIS 198 HE1 -0.02 0.03 0.05 -0.04 7.75 7.75 2qf3A1 GLY 199 H 0.00 0.12 0.29 -0.55 8.43 8.29 2qf3A1 GLY 199 HA2 -0.06 0.16 0.26 -0.51 4.01 3.86 2qf3A1 GLY 199 HA3 -0.10 0.21 0.77 -0.51 4.01 4.37 2qf3A1 ASN 200 H -0.08 0.60 0.04 -0.55 8.53 8.55 2qf3A1 ASN 200 HA -0.05 0.02 0.56 -0.75 4.76 4.54 2qf3A1 ASN 200 HB2 -0.06 0.11 0.04 -0.04 2.88 2.93 2qf3A1 ASN 200 HB3 -0.04 -0.01 -0.13 -0.04 2.79 2.57 2qf3A1 ASN 200 HD21 -0.02 0.14 -0.24 -0.04 7.03 6.86 2qf3A1 ASN 200 HD22 -0.03 0.00 -0.28 -0.04 7.74 7.39 2qf3A1 SER 201 H -0.01 -0.04 -0.04 -0.55 8.46 7.84 2qf3A1 SER 201 HA 0.02 0.13 0.25 -0.75 4.49 4.14 2qf3A1 SER 201 HB2 0.01 -0.04 0.17 -0.04 3.95 4.05 2qf3A1 SER 201 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 2qf3A1 GLY 202 H 0.01 0.80 0.32 -0.55 8.43 9.02 2qf3A1 GLY 202 HA2 -0.00 -0.04 0.29 -0.51 4.01 3.74 2qf3A1 GLY 202 HA3 -0.04 0.18 0.77 -0.51 4.01 4.40 2qf3A1 GLY 203 H -0.02 0.35 -0.13 -0.55 8.43 8.09 2qf3A1 GLY 203 HA2 -0.02 0.10 0.45 -0.51 4.01 4.04 2qf3A1 GLY 203 HA3 -0.02 0.21 0.43 -0.51 4.01 4.12 2qf3A1 ALA 204 H -0.01 0.30 0.27 -0.55 8.40 8.41 2qf3A1 ALA 204 HA 0.00 0.27 0.90 -0.75 4.34 4.76 2qf3A1 ALA 204 HB3 -0.01 0.00 0.01 -0.04 1.41 1.37 2qf3A1 LEU 205 H 0.00 0.66 0.34 -0.55 8.37 8.82 2qf3A1 LEU 205 HA -0.02 0.28 0.87 -0.75 4.35 4.73 2qf3A1 LEU 205 HB2 0.00 -0.02 -0.20 -0.04 1.64 1.38 2qf3A1 LEU 205 HB3 0.01 -0.15 0.00 -0.04 1.64 1.47 2qf3A1 LEU 205 HG -0.02 0.02 -0.28 -0.04 1.64 1.31 2qf3A1 LEU 205 HD13 -0.04 0.05 -0.33 -0.04 0.93 0.57 2qf3A1 LEU 205 HD23 -0.00 -0.02 -0.30 -0.04 0.89 0.53 2qf3A1 VAL 206 H -0.04 0.67 0.24 -0.55 8.24 8.56 2qf3A1 VAL 206 HA -0.06 0.19 1.10 -0.75 4.13 4.60 2qf3A1 VAL 206 HB -0.05 -0.07 -0.28 -0.04 2.12 1.68 2qf3A1 VAL 206 HG13 -0.04 -0.01 -0.32 -0.04 0.97 0.56 2qf3A1 VAL 206 HG23 -0.04 0.04 -0.13 -0.04 0.95 0.79 2qf3A1 ASN 207 H -0.07 0.43 0.18 -0.55 8.53 8.53 2qf3A1 ASN 207 HA -0.06 0.39 0.89 -0.75 4.76 5.22 2qf3A1 ASN 207 HB2 -0.03 -0.03 0.24 -0.04 2.88 3.02 2qf3A1 ASN 207 HB3 -0.04 0.06 0.07 -0.04 2.79 2.84 2qf3A1 ASN 207 HD21 -0.05 0.01 -0.03 -0.04 7.03 6.92 2qf3A1 ASN 207 HD22 -0.03 0.06 -0.03 -0.04 7.74 7.70 2qf3A1 SER 208 H -0.02 0.25 0.18 -0.55 8.46 8.32 2qf3A1 SER 208 HA 0.02 0.11 0.35 -0.75 4.49 4.21 2qf3A1 SER 208 HB2 0.23 0.02 0.16 -0.04 3.95 4.32 2qf3A1 SER 208 HB3 0.05 0.03 0.14 -0.04 3.93 4.11 2qf3A1 LEU 209 H -0.01 -0.02 -0.55 -0.55 8.37 7.25 2qf3A1 LEU 209 HA 0.02 0.21 0.73 -0.75 4.35 4.56 2qf3A1 LEU 209 HB2 -0.02 -0.10 -0.05 -0.04 1.64 1.44 2qf3A1 LEU 209 HB3 -0.00 0.08 0.08 -0.04 1.64 1.75 2qf3A1 LEU 209 HG 0.01 -0.11 -0.07 -0.04 1.64 1.43 2qf3A1 LEU 209 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 2qf3A1 LEU 209 HD23 0.02 0.04 -0.11 -0.04 0.89 0.81 2qf3A1 GLY 210 H -0.02 0.51 -0.18 -0.55 8.43 8.20 2qf3A1 GLY 210 HA2 -0.02 0.06 0.28 -0.51 4.01 3.82 2qf3A1 GLY 210 HA3 -0.01 0.19 0.60 -0.51 4.01 4.27 2qf3A1 GLU 211 H -0.06 -0.14 -0.29 -0.55 8.60 7.57 2qf3A1 GLU 211 HA -0.11 0.25 0.42 -0.75 4.29 4.10 2qf3A1 GLU 211 HB2 -0.11 -0.13 0.01 -0.04 2.09 1.81 2qf3A1 GLU 211 HB3 -0.20 0.04 -0.05 -0.04 1.99 1.74 2qf3A1 GLU 211 HG2 -0.08 0.04 -0.17 -0.04 2.34 2.08 2qf3A1 GLU 211 HG3 -0.05 0.02 -0.21 -0.04 2.34 2.05 2qf3A1 LEU 212 H -0.20 0.66 0.32 -0.55 8.37 8.60 2qf3A1 LEU 212 HA -0.11 0.06 0.53 -0.75 4.35 4.07 2qf3A1 LEU 212 HB2 -0.10 0.14 0.12 -0.04 1.64 1.76 2qf3A1 LEU 212 HB3 -0.26 -0.06 0.16 -0.04 1.64 1.44 2qf3A1 LEU 212 HG 0.00 -0.12 -0.22 -0.04 1.64 1.25 2qf3A1 LEU 212 HD13 -0.01 0.04 0.03 -0.04 0.93 0.95 2qf3A1 LEU 212 HD23 0.05 0.00 -0.10 -0.04 0.89 0.81 2qf3A1 MET 213 H -0.07 0.76 0.56 -0.55 8.47 9.18 2qf3A1 MET 213 HA -0.04 0.13 0.85 -0.75 4.52 4.72 2qf3A1 MET 213 HB2 -0.01 0.09 -0.09 -0.04 2.15 2.10 2qf3A1 MET 213 HB3 0.04 -0.08 -0.04 -0.04 2.03 1.91 2qf3A1 MET 213 HG2 -0.08 0.05 -0.16 -0.04 2.63 2.40 2qf3A1 MET 213 HG3 -0.03 -0.03 -0.16 -0.04 2.56 2.30 2qf3A1 MET 213 HE3 -0.25 0.02 -0.29 -0.04 2.10 1.54 2qf3A1 GLY 214 H 0.03 0.39 0.36 -0.55 8.43 8.66 2qf3A1 GLY 214 HA2 0.16 0.08 0.36 -0.51 4.01 4.10 2qf3A1 GLY 214 HA3 0.11 0.01 0.23 -0.51 4.01 3.85 2qf3A1 ILE 215 H 0.10 0.57 0.18 -0.55 8.25 8.55 2qf3A1 ILE 215 HA 0.04 0.37 0.92 -0.75 4.18 4.76 2qf3A1 ILE 215 HB 0.09 -0.08 0.17 -0.04 1.89 2.02 2qf3A1 ILE 215 HG12 0.08 -0.12 -0.23 -0.04 1.49 1.18 2qf3A1 ILE 215 HG13 0.06 -0.03 -0.07 -0.04 1.21 1.13 2qf3A1 ILE 215 HG23 0.04 0.07 -0.21 -0.04 0.93 0.80 2qf3A1 ILE 215 HD13 0.04 0.06 -0.15 -0.04 0.88 0.79 2qf3A1 ASN 216 H 0.02 0.48 0.03 -0.55 8.53 8.52 2qf3A1 ASN 216 HA 0.02 0.04 0.43 -0.75 4.76 4.50 2qf3A1 ASN 216 HB2 -0.00 0.10 -0.06 -0.04 2.88 2.87 2qf3A1 ASN 216 HB3 -0.01 -0.03 -0.17 -0.04 2.79 2.54 2qf3A1 ASN 216 HD21 -0.02 0.04 -0.22 -0.04 7.03 6.79 2qf3A1 ASN 216 HD22 -0.02 0.06 -0.28 -0.04 7.74 7.46 2qf3A1 THR 217 H 0.01 0.54 0.37 -0.55 8.28 8.64 2qf3A1 THR 217 HA 0.09 0.06 1.09 -0.75 4.39 4.88 2qf3A1 THR 217 HB -0.04 -0.05 0.05 -0.04 4.32 4.24 2qf3A1 THR 217 HG23 0.12 -0.00 -0.11 -0.04 1.22 1.18 2qf3A1 LEU 218 H -0.05 0.29 0.26 -0.55 8.37 8.33 2qf3A1 LEU 218 HA -0.02 0.23 1.01 -0.75 4.35 4.82 2qf3A1 LEU 218 HB2 -0.15 0.02 -0.08 -0.04 1.64 1.38 2qf3A1 LEU 218 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.59 2qf3A1 LEU 218 HG 0.07 0.01 -0.20 -0.04 1.64 1.48 2qf3A1 LEU 218 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.82 2qf3A1 LEU 218 HD23 -0.19 0.01 -0.10 -0.04 0.89 0.57 2qf3A1 SER 219 H -0.01 0.29 0.12 -0.55 8.46 8.32 2qf3A1 SER 219 HA -0.00 0.14 1.00 -0.75 4.49 4.88 2qf3A1 SER 219 HB2 -0.09 -0.08 -0.16 -0.04 3.95 3.58 2qf3A1 SER 219 HB3 -0.12 -0.04 0.11 -0.04 3.93 3.85 2qf3A1 PHE 220 H 0.19 0.45 0.04 -0.55 8.34 8.48 2qf3A1 PHE 220 HA 0.09 0.08 0.26 -0.75 4.62 4.30 2qf3A1 PHE 220 HB2 0.25 -0.03 -0.05 -0.04 3.15 3.27 2qf3A1 PHE 220 HB3 0.02 0.01 0.04 -0.04 3.06 3.09 2qf3A1 PHE 220 HD2 0.10 -0.02 -0.05 -0.04 7.28 7.26 2qf3A1 PHE 220 HE2 0.03 0.00 -0.02 -0.04 7.38 7.36 2qf3A1 PHE 220 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.30 2qf3A1 PRO 229 HA 0.08 -0.10 0.11 -0.51 4.44 4.02 2qf3A1 PRO 229 HB2 0.14 0.20 -2.00 -0.04 2.28 0.58 2qf3A1 PRO 229 HB3 0.33 -0.07 -0.46 -0.04 2.02 1.77 2qf3A1 PRO 229 HG2 -0.09 -0.05 0.53 -0.04 2.03 2.39 2qf3A1 PRO 229 HG3 0.05 -0.04 0.24 -0.04 2.03 2.24 2qf3A1 PRO 229 HD2 -0.00 0.02 -1.51 -0.04 3.68 2.15 2qf3A1 PRO 229 HD3 -0.01 -0.03 0.06 -0.04 3.65 3.63 2qf3A1 GLU 230 H 0.04 0.20 0.07 -0.55 8.60 8.35 2qf3A1 GLU 230 HA 0.01 0.20 1.04 -0.75 4.29 4.79 2qf3A1 GLU 230 HB2 0.01 0.04 -0.06 -0.04 2.09 2.04 2qf3A1 GLU 230 HB3 0.01 -0.02 0.09 -0.04 1.99 2.03 2qf3A1 GLU 230 HG2 -0.00 0.02 -0.17 -0.04 2.34 2.15 2qf3A1 GLU 230 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 2qf3A1 GLY 231 H -0.01 0.18 0.12 -0.55 8.43 8.16 2qf3A1 GLY 231 HA2 -0.04 0.06 0.27 -0.51 4.01 3.79 2qf3A1 GLY 231 HA3 -0.04 0.07 0.42 -0.51 4.01 3.95 2qf3A1 ILE 232 H -0.04 0.16 -0.32 -0.55 8.25 7.50 2qf3A1 ILE 232 HA -0.23 0.19 0.90 -0.75 4.18 4.29 2qf3A1 ILE 232 HB 0.07 0.01 -0.03 -0.04 1.89 1.91 2qf3A1 ILE 232 HG12 -0.11 0.11 -0.22 -0.04 1.49 1.23 2qf3A1 ILE 232 HG13 -0.02 0.10 -0.44 -0.04 1.21 0.80 2qf3A1 ILE 232 HG23 -0.29 -0.03 -0.12 -0.04 0.93 0.45 2qf3A1 ILE 232 HD13 -0.08 -0.01 -0.09 -0.04 0.88 0.66 2qf3A1 GLY 233 H -0.36 0.50 0.24 -0.55 8.43 8.27 2qf3A1 GLY 233 HA2 -0.21 0.09 0.93 -0.51 4.01 4.30 2qf3A1 GLY 233 HA3 -0.18 0.05 0.32 -0.51 4.01 3.69 2qf3A1 PHE 234 H -0.04 0.79 0.38 -0.55 8.34 8.92 2qf3A1 PHE 234 HA -0.10 0.31 1.12 -0.75 4.62 5.20 2qf3A1 PHE 234 HB2 -0.52 -0.15 0.07 -0.04 3.15 2.50 2qf3A1 PHE 234 HB3 -0.65 0.11 0.04 -0.04 3.06 2.53 2qf3A1 PHE 234 HD2 -0.08 0.03 -0.24 -0.04 7.28 6.94 2qf3A1 PHE 234 HE2 0.03 -0.03 -0.17 -0.04 7.38 7.17 2qf3A1 PHE 234 HZ -0.21 0.00 -0.13 -0.04 7.32 6.94 2qf3A1 ALA 235 H 0.13 0.62 0.29 -0.55 8.40 8.89 2qf3A1 ALA 235 HA 0.08 0.21 0.78 -0.75 4.34 4.66 2qf3A1 ALA 235 HB3 0.07 -0.03 -0.36 -0.04 1.41 1.05 2qf3A1 ILE 236 H 0.19 0.61 0.23 -0.55 8.25 8.73 2qf3A1 ILE 236 HA 0.30 0.25 0.70 -0.75 4.18 4.67 2qf3A1 ILE 236 HB 0.14 -0.06 0.20 -0.04 1.89 2.13 2qf3A1 ILE 236 HG12 0.34 0.08 0.04 -0.04 1.49 1.92 2qf3A1 ILE 236 HG13 0.45 -0.11 0.01 -0.04 1.21 1.51 2qf3A1 ILE 236 HG23 0.04 0.03 -0.05 -0.04 0.93 0.92 2qf3A1 ILE 236 HD13 0.17 0.01 0.02 -0.04 0.88 1.03 2qf3A1 PRO 237 HA 0.12 0.24 0.52 -0.51 4.44 4.81 2qf3A1 PRO 237 HB2 -0.06 -0.19 0.08 -0.04 2.28 2.07 2qf3A1 PRO 237 HB3 -0.00 0.07 0.13 -0.04 2.02 2.17 2qf3A1 PRO 237 HG2 -0.02 0.10 -0.02 -0.04 2.03 2.04 2qf3A1 PRO 237 HG3 0.06 -0.01 -0.06 -0.04 2.03 1.97 2qf3A1 PRO 237 HD2 -0.01 0.11 0.27 -0.04 3.68 4.01 2qf3A1 PRO 237 HD3 0.11 0.26 0.46 -0.04 3.65 4.43 2qf3A1 PHE 238 H 0.38 0.56 0.12 -0.55 8.34 8.84 2qf3A1 PHE 238 HA 0.01 0.05 0.23 -0.75 4.62 4.16 2qf3A1 PHE 238 HB2 -0.00 -0.00 -0.08 -0.04 3.15 3.03 2qf3A1 PHE 238 HB3 0.00 -0.03 -0.42 -0.04 3.06 2.56 2qf3A1 PHE 238 HD2 -0.01 0.00 -0.04 -0.04 7.28 7.19 2qf3A1 PHE 238 HE2 -0.02 -0.03 -0.03 -0.04 7.38 7.26 2qf3A1 PHE 238 HZ -0.02 0.22 0.06 -0.04 7.32 7.54 2qf3A1 GLN 239 H -0.66 0.12 -0.22 -0.55 8.47 7.16 2qf3A1 GLN 239 HA -0.45 0.10 0.41 -0.75 4.36 3.67 2qf3A1 GLN 239 HB2 -0.30 -0.02 0.05 -0.04 2.15 1.84 2qf3A1 GLN 239 HB3 -0.30 0.04 0.04 -0.04 2.02 1.76 2qf3A1 GLN 239 HG2 -0.43 0.08 0.04 -0.04 2.40 2.05 2qf3A1 GLN 239 HG3 -1.48 0.02 0.03 -0.04 2.39 0.92 2qf3A1 GLN 239 HE21 -0.11 -0.03 0.09 -0.04 6.97 6.89 2qf3A1 GLN 239 HE22 -0.19 0.08 0.05 -0.04 7.69 7.58 2qf3A1 LEU 240 H -0.14 0.15 -0.19 -0.55 8.37 7.64 2qf3A1 LEU 240 HA -0.08 0.06 0.43 -0.75 4.35 4.01 2qf3A1 LEU 240 HB2 -0.09 0.01 0.10 -0.04 1.64 1.62 2qf3A1 LEU 240 HB3 -0.05 0.12 0.11 -0.04 1.64 1.78 2qf3A1 LEU 240 HG -0.05 -0.04 -0.21 -0.04 1.64 1.29 2qf3A1 LEU 240 HD13 -0.06 -0.02 0.03 -0.04 0.93 0.83 2qf3A1 LEU 240 HD23 -0.11 0.03 0.05 -0.04 0.89 0.81 2qf3A1 ALA 241 H -0.01 0.52 -0.17 -0.55 8.40 8.20 2qf3A1 ALA 241 HA 0.01 0.00 0.30 -0.75 4.34 3.90 2qf3A1 ALA 241 HB3 0.06 0.02 -0.01 -0.04 1.41 1.44 2qf3A1 THR 242 H 0.00 0.66 -0.23 -0.55 8.28 8.16 2qf3A1 THR 242 HA 0.02 0.00 0.39 -0.75 4.39 4.05 2qf3A1 THR 242 HB -0.02 0.13 0.14 -0.04 4.32 4.52 2qf3A1 THR 242 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.02 2qf3A1 LYS 243 H -0.05 0.48 -0.22 -0.55 8.42 8.08 2qf3A1 LYS 243 HA -0.04 0.01 0.44 -0.75 4.32 3.98 2qf3A1 LYS 243 HB2 -0.06 0.03 0.12 -0.04 1.87 1.92 2qf3A1 LYS 243 HB3 -0.05 0.11 0.22 -0.04 1.79 2.03 2qf3A1 LYS 243 HG2 -0.04 -0.02 -0.22 -0.04 1.46 1.14 2qf3A1 LYS 243 HG3 -0.04 -0.04 0.00 -0.04 1.46 1.35 2qf3A1 LYS 243 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 2qf3A1 LYS 243 HD3 -0.06 0.00 -0.00 -0.04 1.68 1.58 2qf3A1 LYS 243 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 2qf3A1 LYS 243 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.88 2qf3A1 ILE 244 H -0.03 0.69 -0.06 -0.55 8.25 8.30 2qf3A1 ILE 244 HA -0.03 -0.02 0.32 -0.75 4.18 3.70 2qf3A1 ILE 244 HB -0.01 0.11 0.08 -0.04 1.89 2.03 2qf3A1 ILE 244 HG12 -0.03 0.24 0.04 -0.04 1.49 1.70 2qf3A1 ILE 244 HG13 -0.02 -0.05 -0.05 -0.04 1.21 1.04 2qf3A1 ILE 244 HG23 -0.01 -0.04 -0.20 -0.04 0.93 0.65 2qf3A1 ILE 244 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 2qf3A1 MET 245 H -0.02 0.66 -0.23 -0.55 8.47 8.34 2qf3A1 MET 245 HA -0.02 -0.03 0.24 -0.75 4.52 3.95 2qf3A1 MET 245 HB2 -0.00 0.03 0.04 -0.04 2.15 2.18 2qf3A1 MET 245 HB3 -0.02 0.13 0.13 -0.04 2.03 2.22 2qf3A1 MET 245 HG2 -0.10 -0.01 -0.35 -0.04 2.63 2.12 2qf3A1 MET 245 HG3 -0.03 -0.05 -0.09 -0.04 2.56 2.35 2qf3A1 MET 245 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.01 2qf3A1 ASP 246 H -0.05 0.62 -0.13 -0.55 8.40 8.30 2qf3A1 ASP 246 HA -0.11 -0.02 0.38 -0.75 4.63 4.13 2qf3A1 ASP 246 HB2 -0.04 0.13 0.16 -0.04 2.71 2.91 2qf3A1 ASP 246 HB3 -0.05 -0.06 0.03 -0.04 2.70 2.57 2qf3A1 LYS 247 H -0.04 0.52 -0.25 -0.55 8.42 8.10 2qf3A1 LYS 247 HA -0.04 0.01 0.50 -0.75 4.32 4.04 2qf3A1 LYS 247 HB2 -0.03 0.08 0.11 -0.04 1.87 1.99 2qf3A1 LYS 247 HB3 -0.02 -0.05 0.08 -0.04 1.79 1.75 2qf3A1 LYS 247 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 2qf3A1 LYS 247 HG3 -0.03 0.21 0.04 -0.04 1.46 1.64 2qf3A1 LYS 247 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.53 2qf3A1 LYS 247 HD3 -0.02 -0.06 0.03 -0.04 1.68 1.58 2qf3A1 LYS 247 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.92 2qf3A1 LYS 247 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 2qf3A1 LEU 248 H -0.04 0.62 -0.18 -0.55 8.37 8.23 2qf3A1 LEU 248 HA -0.02 -0.06 0.18 -0.75 4.35 3.71 2qf3A1 LEU 248 HB2 -0.02 0.12 -0.02 -0.04 1.64 1.68 2qf3A1 LEU 248 HB3 -0.00 -0.04 -0.26 -0.04 1.64 1.29 2qf3A1 LEU 248 HG -0.01 0.14 -0.22 -0.04 1.64 1.51 2qf3A1 LEU 248 HD13 0.00 -0.02 -0.48 -0.04 0.93 0.40 2qf3A1 LEU 248 HD23 -0.00 -0.04 -0.38 -0.04 0.89 0.43 2qf3A1 ILE 249 H -0.09 0.55 -0.20 -0.55 8.25 7.96 2qf3A1 ILE 249 HA -0.07 0.05 0.39 -0.75 4.18 3.80 2qf3A1 ILE 249 HB -0.20 0.06 0.12 -0.04 1.89 1.82 2qf3A1 ILE 249 HG12 -0.47 -0.03 -0.06 -0.04 1.49 0.89 2qf3A1 ILE 249 HG13 -0.22 0.12 -0.04 -0.04 1.21 1.03 2qf3A1 ILE 249 HG23 -0.27 -0.01 -0.15 -0.04 0.93 0.45 2qf3A1 ILE 249 HD13 -0.81 -0.04 -0.11 -0.04 0.88 -0.11 2qf3A1 ARG 250 H -0.07 0.52 -0.09 -0.55 8.46 8.27 2qf3A1 ARG 250 HA -0.04 0.02 0.45 -0.75 4.34 4.02 2qf3A1 ARG 250 HB2 -0.05 -0.02 0.14 -0.04 1.90 1.93 2qf3A1 ARG 250 HB3 -0.04 0.02 0.20 -0.04 1.80 1.95 2qf3A1 ARG 250 HG2 -0.02 0.02 -0.18 -0.04 1.67 1.45 2qf3A1 ARG 250 HG3 -0.02 -0.05 0.03 -0.04 1.67 1.59 2qf3A1 ARG 250 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2qf3A1 ARG 250 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 2qf3A1 ASP 251 H -0.03 0.65 0.08 -0.55 8.40 8.56 2qf3A1 ASP 251 HA -0.01 0.17 0.92 -0.75 4.63 4.96 2qf3A1 ASP 251 HB2 -0.01 0.23 0.15 -0.04 2.71 3.04 2qf3A1 ASP 251 HB3 -0.01 -0.09 0.10 -0.04 2.70 2.66 2qf3A1 GLY 252 H -0.01 0.37 -0.06 -0.55 8.43 8.18 2qf3A1 GLY 252 HA2 0.00 0.24 0.43 -0.51 4.01 4.17 2qf3A1 GLY 252 HA3 0.00 0.06 0.58 -0.51 4.01 4.14 2qf3A1 ARG 253 H -0.01 0.27 -0.33 -0.55 8.46 7.85 2qf3A1 ARG 253 HA -0.00 0.07 0.45 -0.75 4.34 4.10 2qf3A1 ARG 253 HB2 -0.00 -0.09 0.06 -0.04 1.90 1.83 2qf3A1 ARG 253 HB3 -0.00 0.17 -0.12 -0.04 1.80 1.81 2qf3A1 ARG 253 HG2 -0.01 0.11 -0.27 -0.04 1.67 1.46 2qf3A1 ARG 253 HG3 -0.01 -0.09 -0.46 -0.04 1.67 1.07 2qf3A1 ARG 253 HD2 -0.00 -0.06 -0.09 -0.04 3.22 3.03 2qf3A1 ARG 253 HD3 -0.00 0.06 -0.10 -0.04 3.22 3.14 2qf3A1 VAL 254 H -0.01 0.16 0.07 -0.55 8.24 7.91 2qf3A1 VAL 254 HA -0.02 0.19 0.81 -0.75 4.13 4.36 2qf3A1 VAL 254 HB -0.01 -0.08 0.11 -0.04 2.12 2.10 2qf3A1 VAL 254 HG13 -0.02 0.01 -0.21 -0.04 0.97 0.72 2qf3A1 VAL 254 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.77 2qf3A1 ILE 255 H -0.01 0.22 0.07 -0.55 8.25 7.97 2qf3A1 ILE 255 HA -0.01 0.04 0.54 -0.75 4.18 3.99 2qf3A1 ILE 255 HB -0.01 0.02 0.14 -0.04 1.89 1.99 2qf3A1 ILE 255 HG12 -0.01 -0.00 -0.04 -0.04 1.49 1.40 2qf3A1 ILE 255 HG13 -0.01 0.01 -0.13 -0.04 1.21 1.04 2qf3A1 ILE 255 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2qf3A1 ILE 255 HD13 -0.01 0.02 0.00 -0.04 0.88 0.85 2qf3A1 ARG 256 H -0.01 0.13 0.09 -0.55 8.46 8.11 2qf3A1 ARG 256 HA -0.02 0.27 0.73 -0.75 4.34 4.56 2qf3A1 ARG 256 HB2 -0.01 0.01 0.05 -0.04 1.90 1.90 2qf3A1 ARG 256 HB3 -0.02 0.01 0.04 -0.04 1.80 1.79 2qf3A1 ARG 256 HG2 -0.02 0.07 -0.15 -0.04 1.67 1.52 2qf3A1 ARG 256 HG3 -0.02 0.04 -0.39 -0.04 1.67 1.26 2qf3A1 ARG 256 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.11 2qf3A1 ARG 256 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14