============================================================================= 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 13 1.000 -26.481 -17.176 35.210 -99.200 -91.000 PHE 25 1.000 -31.758 -6.238 28.773 -99.200 -91.000 TRP 29 1.040 -22.694 -20.305 33.194 -99.200 -91.000 TRP6 29 1.020 -22.515 -21.677 35.115 -99.200 -91.000 PHE 37 1.000 -21.911 -22.551 18.235 -99.200 -91.000 PHE 39 1.000 -27.982 -23.727 26.826 -99.200 -91.000 PHE 49 1.000 -22.278 -9.335 27.908 -99.200 -91.000 PHE 53 1.000 -9.474 -17.069 28.699 -99.200 -91.000 PHE 69 1.000 -26.950 -20.049 15.829 -99.200 -91.000 TYR 80 0.840 -6.606 -12.464 31.570 -99.200 -91.000 TYR 97 0.840 -12.099 -6.405 25.016 -99.200 -91.000 PHE 102 1.000 -19.781 -7.048 34.953 -99.200 -91.000 TYR 106 0.840 -19.254 0.539 31.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qxyB1 THR 4 HA -0.08 0.03 0.20 -0.75 4.39 3.78 2qxyB1 THR 4 HB -0.02 -0.08 -0.04 -0.04 4.32 4.14 2qxyB1 THR 4 HG23 -0.06 0.08 -0.33 -0.04 1.22 0.86 2qxyB1 PRO 5 HA 0.03 0.02 0.54 -0.51 4.44 4.52 2qxyB1 PRO 5 HB2 0.21 -0.02 -0.02 -0.04 2.28 2.40 2qxyB1 PRO 5 HB3 0.04 -0.00 0.09 -0.04 2.02 2.11 2qxyB1 PRO 5 HG2 -0.21 0.01 0.19 -0.04 2.03 1.98 2qxyB1 PRO 5 HG3 -0.25 0.05 0.08 -0.04 2.03 1.87 2qxyB1 PRO 5 HD2 -0.22 0.25 0.26 -0.04 3.68 3.93 2qxyB1 PRO 5 HD3 -0.12 0.06 0.15 -0.04 3.65 3.71 2qxyB1 THR 6 H 0.04 0.08 0.26 -0.55 8.28 8.12 2qxyB1 THR 6 HA 0.08 0.29 1.14 -0.75 4.39 5.15 2qxyB1 THR 6 HB 0.01 0.03 0.30 -0.04 4.32 4.62 2qxyB1 THR 6 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.08 2qxyB1 VAL 7 H 0.08 0.84 0.32 -0.55 8.24 8.94 2qxyB1 VAL 7 HA -0.02 0.32 0.89 -0.75 4.13 4.56 2qxyB1 VAL 7 HB 0.05 -0.03 -0.03 -0.04 2.12 2.07 2qxyB1 VAL 7 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.86 2qxyB1 VAL 7 HG23 -0.10 0.00 -0.26 -0.04 0.95 0.55 2qxyB1 VAL 9 HA 0.27 -0.11 0.34 -0.75 4.13 3.88 2qxyB1 VAL 9 HB 0.39 -0.02 0.17 -0.04 2.12 2.62 2qxyB1 VAL 9 HG13 0.18 -0.04 -0.32 -0.04 0.97 0.75 2qxyB1 VAL 9 HG23 0.22 0.01 -0.16 -0.04 0.95 0.98 2qxyB1 VAL 10 H 0.20 0.67 0.27 -0.55 8.24 8.83 2qxyB1 VAL 10 HA 0.20 0.37 1.03 -0.75 4.13 4.99 2qxyB1 VAL 10 HB 0.10 -0.03 0.28 -0.04 2.12 2.42 2qxyB1 VAL 10 HG13 0.06 -0.04 -0.22 -0.04 0.97 0.74 2qxyB1 VAL 10 HG23 0.05 0.01 -0.06 -0.04 0.95 0.90 2qxyB1 ASP 11 H 0.40 0.67 0.21 -0.55 8.40 9.12 2qxyB1 ASP 11 HA 0.22 0.01 0.64 -0.75 4.63 4.75 2qxyB1 ASP 11 HB2 0.19 0.14 -0.39 -0.04 2.71 2.61 2qxyB1 ASP 11 HB3 0.23 0.07 -0.12 -0.04 2.70 2.84 2qxyB1 GLU 12 H 0.23 0.11 0.19 -0.55 8.60 8.58 2qxyB1 GLU 12 HA 0.25 0.19 0.60 -0.75 4.29 4.57 2qxyB1 GLU 12 HB2 0.16 -0.06 0.13 -0.04 2.09 2.28 2qxyB1 GLU 12 HB3 0.15 0.01 0.12 -0.04 1.99 2.23 2qxyB1 GLU 12 HG2 0.17 0.00 0.12 -0.04 2.34 2.59 2qxyB1 GLU 12 HG3 0.16 -0.03 0.09 -0.04 2.34 2.52 2qxyB1 SER 13 H 0.20 0.02 -0.19 -0.55 8.46 7.94 2qxyB1 SER 13 HA 0.14 0.20 0.80 -0.75 4.49 4.88 2qxyB1 SER 13 HB2 0.04 0.10 0.05 -0.04 3.95 4.10 2qxyB1 SER 13 HB3 0.03 0.01 0.10 -0.04 3.93 4.03 2qxyB1 ARG 14 H -0.03 0.24 0.20 -0.55 8.46 8.32 2qxyB1 ARG 14 HA -1.97 0.17 0.39 -0.75 4.34 2.17 2qxyB1 ARG 14 HB2 -0.21 0.09 0.11 -0.04 1.90 1.85 2qxyB1 ARG 14 HB3 -0.14 -0.03 0.12 -0.04 1.80 1.71 2qxyB1 ARG 14 HG2 -0.18 -0.03 -0.19 -0.04 1.67 1.22 2qxyB1 ARG 14 HG3 -0.50 0.03 0.04 -0.04 1.67 1.20 2qxyB1 ARG 14 HD2 0.19 0.03 0.01 -0.04 3.22 3.40 2qxyB1 ARG 14 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 2qxyB1 ILE 15 H -0.14 0.07 -0.17 -0.55 8.25 7.46 2qxyB1 ILE 15 HA -0.14 0.12 0.37 -0.75 4.18 3.77 2qxyB1 ILE 15 HB -0.09 -0.02 -0.01 -0.04 1.89 1.73 2qxyB1 ILE 15 HG12 -0.07 -0.10 0.07 -0.04 1.49 1.35 2qxyB1 ILE 15 HG13 -0.06 0.07 0.01 -0.04 1.21 1.20 2qxyB1 ILE 15 HG23 -0.10 0.02 -0.05 -0.04 0.93 0.76 2qxyB1 ILE 15 HD13 -0.07 0.02 -0.04 -0.04 0.88 0.75 2qxyB1 THR 16 H -0.13 0.12 -0.38 -0.55 8.28 7.35 2qxyB1 THR 16 HA -0.07 0.05 0.34 -0.75 4.39 3.96 2qxyB1 THR 16 HB -0.02 0.16 0.01 -0.04 4.32 4.42 2qxyB1 THR 16 HG23 0.03 0.02 -0.16 -0.04 1.22 1.07 2qxyB1 PHE 17 H -0.26 0.26 -0.30 -0.55 8.34 7.49 2qxyB1 PHE 17 HA -0.16 0.08 0.33 -0.75 4.62 4.12 2qxyB1 PHE 17 HB2 -0.81 0.04 0.04 -0.04 3.15 2.37 2qxyB1 PHE 17 HB3 -0.93 0.15 0.15 -0.04 3.06 2.39 2qxyB1 PHE 17 HD2 -0.15 0.06 -0.13 -0.04 7.28 7.02 2qxyB1 PHE 17 HE2 0.04 0.04 -0.34 -0.04 7.38 7.08 2qxyB1 PHE 17 HZ 0.05 0.09 -0.04 -0.04 7.32 7.37 2qxyB1 LEU 18 H -0.23 0.45 -0.14 -0.55 8.37 7.90 2qxyB1 LEU 18 HA -0.52 0.05 0.37 -0.75 4.35 3.50 2qxyB1 LEU 18 HB2 -0.16 0.04 0.13 -0.04 1.64 1.62 2qxyB1 LEU 18 HB3 -0.15 -0.02 -0.01 -0.04 1.64 1.43 2qxyB1 LEU 18 HG -0.12 0.19 -0.04 -0.04 1.64 1.63 2qxyB1 LEU 18 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 2qxyB1 LEU 18 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.75 2qxyB1 ALA 19 H -0.15 0.55 -0.18 -0.55 8.40 8.08 2qxyB1 ALA 19 HA -0.08 0.02 0.43 -0.75 4.34 3.96 2qxyB1 ALA 19 HB3 -0.10 0.01 0.06 -0.04 1.41 1.34 2qxyB1 VAL 20 H -0.07 0.54 -0.16 -0.55 8.24 8.00 2qxyB1 VAL 20 HA -0.10 0.01 0.39 -0.75 4.13 3.67 2qxyB1 VAL 20 HB -0.09 0.12 0.08 -0.04 2.12 2.19 2qxyB1 VAL 20 HG13 -0.05 -0.00 -0.21 -0.04 0.97 0.67 2qxyB1 VAL 20 HG23 -0.21 0.03 -0.05 -0.04 0.95 0.68 2qxyB1 LYS 21 H -0.36 0.67 -0.12 -0.55 8.42 8.05 2qxyB1 LYS 21 HA -0.15 0.02 0.39 -0.75 4.32 3.82 2qxyB1 LYS 21 HB2 -0.81 0.07 0.07 -0.04 1.87 1.15 2qxyB1 LYS 21 HB3 -0.47 0.08 0.13 -0.04 1.79 1.49 2qxyB1 LYS 21 HG2 -0.14 -0.03 -0.14 -0.04 1.46 1.11 2qxyB1 LYS 21 HG3 -0.12 -0.02 0.08 -0.04 1.46 1.36 2qxyB1 LYS 21 HD2 -0.18 0.05 -0.01 -0.04 1.69 1.51 2qxyB1 LYS 21 HD3 -0.26 -0.04 -0.02 -0.04 1.68 1.32 2qxyB1 LYS 21 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.88 2qxyB1 LYS 21 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 2qxyB1 ASN 22 H -0.15 0.52 -0.26 -0.55 8.53 8.11 2qxyB1 ASN 22 HA -0.06 -0.01 0.36 -0.75 4.76 4.30 2qxyB1 ASN 22 HB2 -0.08 0.11 0.15 -0.04 2.88 3.02 2qxyB1 ASN 22 HB3 -0.03 0.08 0.11 -0.04 2.79 2.90 2qxyB1 ASN 22 HD21 -0.04 -0.04 -0.00 -0.04 7.03 6.92 2qxyB1 ASN 22 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.62 2qxyB1 ALA 23 H -0.03 0.37 -0.39 -0.55 8.40 7.80 2qxyB1 ALA 23 HA 0.01 0.02 0.58 -0.75 4.34 4.19 2qxyB1 ALA 23 HB3 -0.02 0.01 0.10 -0.04 1.41 1.47 2qxyB1 LEU 24 H -0.04 0.35 -0.12 -0.55 8.37 8.02 2qxyB1 LEU 24 HA 0.07 0.21 0.87 -0.75 4.35 4.74 2qxyB1 LEU 24 HB2 -0.01 0.02 -0.10 -0.04 1.64 1.51 2qxyB1 LEU 24 HB3 -0.05 0.01 -0.10 -0.04 1.64 1.45 2qxyB1 LEU 24 HG -0.12 0.11 -0.10 -0.04 1.64 1.49 2qxyB1 LEU 24 HD13 -0.20 -0.01 -0.18 -0.04 0.93 0.50 2qxyB1 LEU 24 HD23 -0.29 0.02 -0.29 -0.04 0.89 0.29 2qxyB1 GLU 25 H 0.00 0.64 0.11 -0.55 8.60 8.81 2qxyB1 GLU 25 HA 0.06 0.20 0.43 -0.75 4.29 4.23 2qxyB1 GLU 25 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 2qxyB1 GLU 25 HB3 -0.02 0.09 0.19 -0.04 1.99 2.20 2qxyB1 GLU 25 HG2 -0.01 0.12 0.08 -0.04 2.34 2.49 2qxyB1 GLU 25 HG3 0.00 -0.06 0.00 -0.04 2.34 2.25 2qxyB1 LYS 26 H 0.02 0.18 -0.15 -0.55 8.42 7.92 2qxyB1 LYS 26 HA 0.01 0.11 0.58 -0.75 4.32 4.27 2qxyB1 LYS 26 HB2 0.02 0.04 0.02 -0.04 1.87 1.90 2qxyB1 LYS 26 HB3 0.01 -0.01 0.18 -0.04 1.79 1.92 2qxyB1 LYS 26 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 2qxyB1 LYS 26 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 2qxyB1 LYS 26 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 2qxyB1 LYS 26 HD3 0.01 -0.02 -0.21 -0.04 1.68 1.41 2qxyB1 LYS 26 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 2qxyB1 LYS 26 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 2qxyB1 ASP 27 H 0.09 0.51 -0.70 -0.55 8.40 7.76 2qxyB1 ASP 27 HA 0.02 0.16 0.91 -0.75 4.63 4.97 2qxyB1 ASP 27 HB2 0.27 0.11 0.06 -0.04 2.71 3.11 2qxyB1 ASP 27 HB3 0.13 -0.03 0.13 -0.04 2.70 2.89 2qxyB1 GLY 28 H -0.02 0.17 -0.09 -0.55 8.43 7.94 2qxyB1 GLY 28 HA2 -0.13 -0.02 0.28 -0.51 4.01 3.63 2qxyB1 GLY 28 HA3 -0.28 0.09 0.55 -0.51 4.01 3.86 2qxyB1 PHE 29 H 0.08 0.25 0.04 -0.55 8.34 8.15 2qxyB1 PHE 29 HA -0.00 0.32 0.81 -0.75 4.62 4.99 2qxyB1 PHE 29 HB2 -0.00 -0.04 -0.22 -0.04 3.15 2.84 2qxyB1 PHE 29 HB3 0.01 -0.05 -0.23 -0.04 3.06 2.75 2qxyB1 PHE 29 HD2 -0.01 -0.00 -0.21 -0.04 7.28 7.02 2qxyB1 PHE 29 HE2 -0.02 -0.03 -0.09 -0.04 7.38 7.20 2qxyB1 PHE 29 HZ -0.02 0.02 -0.12 -0.04 7.32 7.16 2qxyB1 ASN 30 H 0.14 0.80 0.24 -0.55 8.53 9.17 2qxyB1 ASN 30 HA 0.08 0.08 0.84 -0.75 4.76 5.00 2qxyB1 ASN 30 HB2 0.05 0.11 0.07 -0.04 2.88 3.07 2qxyB1 ASN 30 HB3 0.04 -0.04 -0.03 -0.04 2.79 2.72 2qxyB1 ASN 30 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.89 2qxyB1 ASN 30 HD22 0.01 0.04 -0.07 -0.04 7.74 7.68 2qxyB1 VAL 31 H 0.10 0.15 0.13 -0.55 8.24 8.07 2qxyB1 VAL 31 HA 0.13 0.39 1.06 -0.75 4.13 4.95 2qxyB1 VAL 31 HB 0.06 -0.09 0.07 -0.04 2.12 2.12 2qxyB1 VAL 31 HG13 0.21 0.00 -0.15 -0.04 0.97 0.99 2qxyB1 VAL 31 HG23 0.04 0.01 -0.26 -0.04 0.95 0.69 2qxyB1 ILE 32 H 0.17 0.72 0.36 -0.55 8.25 8.96 2qxyB1 ILE 32 HA 0.11 0.11 0.93 -0.75 4.18 4.58 2qxyB1 ILE 32 HB -0.23 -0.06 0.00 -0.04 1.89 1.56 2qxyB1 ILE 32 HG12 0.02 0.08 -0.10 -0.04 1.49 1.45 2qxyB1 ILE 32 HG13 0.02 0.02 -0.47 -0.04 1.21 0.74 2qxyB1 ILE 32 HG23 -0.06 0.00 -0.24 -0.04 0.93 0.59 2qxyB1 ILE 32 HD13 -0.19 -0.01 -0.18 -0.04 0.88 0.46 2qxyB1 TRP 33 H -0.12 0.13 0.15 -0.55 7.97 7.57 2qxyB1 TRP 33 HA -0.05 0.46 1.12 -0.75 4.62 5.40 2qxyB1 TRP 33 HB2 -1.42 -0.01 -0.08 -0.04 3.23 1.68 2qxyB1 TRP 33 HB3 -0.72 -0.05 0.09 -0.04 3.23 2.50 2qxyB1 TRP 33 HD1 0.03 0.32 0.06 -0.04 7.22 7.59 2qxyB1 TRP 33 HE1 0.05 0.58 -0.14 -0.04 10.20 10.64 2qxyB1 TRP 33 HE3 -0.33 0.04 -0.03 -0.04 7.59 7.24 2qxyB1 TRP 33 HZ2 0.03 0.12 -0.35 -0.04 7.44 7.20 2qxyB1 TRP 33 HZ3 -0.03 0.01 -0.01 -0.04 7.13 7.07 2qxyB1 TRP 33 HH2 0.02 -0.03 0.00 -0.04 7.19 7.14 2qxyB1 ALA 34 H 0.32 0.92 0.35 -0.55 8.40 9.45 2qxyB1 ALA 34 HA -0.09 0.07 0.82 -0.75 4.34 4.38 2qxyB1 ALA 34 HB3 0.10 0.01 -0.05 -0.04 1.41 1.42 2qxyB1 LYS 35 H -0.49 0.14 0.10 -0.55 8.42 7.62 2qxyB1 LYS 35 HA 0.03 0.47 0.58 -0.75 4.32 4.65 2qxyB1 LYS 35 HB2 -0.07 -0.01 0.14 -0.04 1.87 1.89 2qxyB1 LYS 35 HB3 -0.69 0.04 0.08 -0.04 1.79 1.18 2qxyB1 LYS 35 HG2 -0.34 -0.00 0.07 -0.04 1.46 1.14 2qxyB1 LYS 35 HG3 -0.15 -0.06 -0.20 -0.04 1.46 1.01 2qxyB1 LYS 35 HD2 -0.09 -0.00 0.01 -0.04 1.69 1.57 2qxyB1 LYS 35 HD3 -0.25 0.04 0.02 -0.04 1.68 1.45 2qxyB1 LYS 35 HE2 -0.15 0.02 -0.00 -0.04 2.99 2.82 2qxyB1 LYS 35 HE3 -0.09 -0.06 -0.04 -0.04 2.99 2.76 2qxyB1 ASN 36 H -0.11 0.11 -0.14 -0.55 8.53 7.85 2qxyB1 ASN 36 HA 0.02 0.22 0.53 -0.75 4.76 4.78 2qxyB1 ASN 36 HB2 -0.00 -0.11 0.15 -0.04 2.88 2.88 2qxyB1 ASN 36 HB3 -0.01 0.19 -0.11 -0.04 2.79 2.82 2qxyB1 ASN 36 HD21 -0.08 0.07 -0.04 -0.04 7.03 6.94 2qxyB1 ASN 36 HD22 -0.05 0.10 -0.09 -0.04 7.74 7.66 2qxyB1 GLU 37 H 0.03 0.19 0.13 -0.55 8.60 8.41 2qxyB1 GLU 37 HA 0.08 0.17 0.42 -0.75 4.29 4.21 2qxyB1 GLU 37 HB2 0.09 0.04 0.10 -0.04 2.09 2.29 2qxyB1 GLU 37 HB3 0.07 -0.04 0.12 -0.04 1.99 2.10 2qxyB1 GLU 37 HG2 0.24 0.02 -0.22 -0.04 2.34 2.35 2qxyB1 GLU 37 HG3 0.48 0.06 0.02 -0.04 2.34 2.86 2qxyB1 GLN 38 H 0.01 0.06 -0.09 -0.55 8.47 7.91 2qxyB1 GLN 38 HA 0.04 0.15 0.36 -0.75 4.36 4.15 2qxyB1 GLN 38 HB2 -0.05 -0.10 0.06 -0.04 2.15 2.01 2qxyB1 GLN 38 HB3 -0.05 0.10 -0.04 -0.04 2.02 2.00 2qxyB1 GLN 38 HG2 -0.03 0.05 0.02 -0.04 2.40 2.40 2qxyB1 GLN 38 HG3 -0.02 0.08 0.02 -0.04 2.39 2.43 2qxyB1 GLN 38 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 2qxyB1 GLN 38 HE22 -0.02 0.10 -0.02 -0.04 7.69 7.71 2qxyB1 GLU 39 H -0.11 -0.00 -0.26 -0.55 8.60 7.67 2qxyB1 GLU 39 HA -0.40 0.11 0.42 -0.75 4.29 3.66 2qxyB1 GLU 39 HB2 -0.21 -0.05 0.09 -0.04 2.09 1.88 2qxyB1 GLU 39 HB3 -0.22 -0.03 0.09 -0.04 1.99 1.78 2qxyB1 GLU 39 HG2 -0.46 0.12 -0.01 -0.04 2.34 1.94 2qxyB1 GLU 39 HG3 -0.47 0.05 0.08 -0.04 2.34 1.95 2qxyB1 ALA 40 H -0.12 0.31 -0.26 -0.55 8.40 7.78 2qxyB1 ALA 40 HA -0.10 0.06 0.34 -0.75 4.34 3.89 2qxyB1 ALA 40 HB3 -0.14 0.04 0.06 -0.04 1.41 1.33 2qxyB1 PHE 41 H 0.08 0.46 -0.18 -0.55 8.34 8.14 2qxyB1 PHE 41 HA -0.05 0.09 0.50 -0.75 4.62 4.40 2qxyB1 PHE 41 HB2 -0.03 0.06 0.12 -0.04 3.15 3.26 2qxyB1 PHE 41 HB3 0.04 0.00 -0.01 -0.04 3.06 3.05 2qxyB1 PHE 41 HD2 0.17 0.14 -0.00 -0.04 7.28 7.54 2qxyB1 PHE 41 HE2 0.16 0.00 -0.09 -0.04 7.38 7.41 2qxyB1 PHE 41 HZ 0.08 -0.02 -0.16 -0.04 7.32 7.18 2qxyB1 THR 42 H -0.16 0.28 -0.25 -0.55 8.28 7.59 2qxyB1 THR 42 HA -0.03 0.04 0.39 -0.75 4.39 4.04 2qxyB1 THR 42 HB -0.59 0.13 0.16 -0.04 4.32 3.98 2qxyB1 THR 42 HG23 -0.07 -0.01 -0.11 -0.04 1.22 0.98 2qxyB1 PHE 43 H -0.40 0.36 -0.26 -0.55 8.34 7.49 2qxyB1 PHE 43 HA -0.05 0.04 0.46 -0.75 4.62 4.32 2qxyB1 PHE 43 HB2 -0.11 0.11 0.04 -0.04 3.15 3.14 2qxyB1 PHE 43 HB3 -0.08 -0.01 -0.08 -0.04 3.06 2.86 2qxyB1 PHE 43 HD2 -0.06 0.00 -0.15 -0.04 7.28 7.03 2qxyB1 PHE 43 HE2 -0.10 0.01 -0.05 -0.04 7.38 7.20 2qxyB1 PHE 43 HZ -0.12 -0.07 0.02 -0.04 7.32 7.11 2qxyB1 LEU 44 H -0.14 0.47 -0.02 -0.55 8.37 8.13 2qxyB1 LEU 44 HA -0.32 0.09 0.38 -0.75 4.35 3.74 2qxyB1 LEU 44 HB2 -0.56 -0.04 0.14 -0.04 1.64 1.13 2qxyB1 LEU 44 HB3 -1.89 0.03 -0.02 -0.04 1.64 -0.29 2qxyB1 LEU 44 HG -0.34 0.02 0.03 -0.04 1.64 1.30 2qxyB1 LEU 44 HD13 -0.64 -0.04 -0.14 -0.04 0.93 0.07 2qxyB1 LEU 44 HD23 -0.46 0.01 -0.01 -0.04 0.89 0.38 2qxyB1 ARG 45 H -0.03 0.34 -0.46 -0.55 8.46 7.76 2qxyB1 ARG 45 HA 0.20 0.09 0.48 -0.75 4.34 4.36 2qxyB1 ARG 45 HB2 0.09 0.09 0.06 -0.04 1.90 2.11 2qxyB1 ARG 45 HB3 0.13 -0.08 0.04 -0.04 1.80 1.85 2qxyB1 ARG 45 HG2 0.37 -0.04 0.00 -0.04 1.67 1.96 2qxyB1 ARG 45 HG3 0.36 0.06 0.03 -0.04 1.67 2.07 2qxyB1 ARG 45 HD2 0.13 0.03 -0.09 -0.04 3.22 3.25 2qxyB1 ARG 45 HD3 0.12 -0.07 -0.02 -0.04 3.22 3.21 2qxyB1 ARG 46 H 0.04 0.27 -0.24 -0.55 8.46 7.98 2qxyB1 ARG 46 HA 0.05 0.13 0.85 -0.75 4.34 4.61 2qxyB1 ARG 46 HB2 0.08 0.02 0.06 -0.04 1.90 2.01 2qxyB1 ARG 46 HB3 0.05 -0.09 0.08 -0.04 1.80 1.79 2qxyB1 ARG 46 HG2 0.07 0.45 0.13 -0.04 1.67 2.28 2qxyB1 ARG 46 HG3 0.07 -0.12 0.01 -0.04 1.67 1.59 2qxyB1 ARG 46 HD2 0.05 0.04 -0.33 -0.04 3.22 2.94 2qxyB1 ARG 46 HD3 0.04 -0.08 -0.04 -0.04 3.22 3.10 2qxyB1 GLU 47 H -0.00 0.57 0.01 -0.55 8.60 8.63 2qxyB1 GLU 47 HA 0.01 0.13 0.81 -0.75 4.29 4.48 2qxyB1 GLU 47 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 2qxyB1 GLU 47 HB3 -0.00 -0.03 -0.22 -0.04 1.99 1.70 2qxyB1 GLU 47 HG2 0.00 0.22 -0.08 -0.04 2.34 2.45 2qxyB1 GLU 47 HG3 -0.03 0.06 -0.43 -0.04 2.34 1.89 2qxyB1 LYS 48 H -0.01 0.10 0.11 -0.55 8.42 8.07 2qxyB1 LYS 48 HA -0.01 0.12 0.55 -0.75 4.32 4.22 2qxyB1 LYS 48 HB2 0.01 -0.00 0.08 -0.04 1.87 1.91 2qxyB1 LYS 48 HB3 -0.00 -0.02 0.17 -0.04 1.79 1.90 2qxyB1 LYS 48 HG2 -0.00 -0.05 -0.30 -0.04 1.46 1.06 2qxyB1 LYS 48 HG3 0.01 0.05 -0.07 -0.04 1.46 1.41 2qxyB1 LYS 48 HD2 0.01 0.01 -0.04 -0.04 1.69 1.62 2qxyB1 LYS 48 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2qxyB1 LYS 48 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2qxyB1 LYS 48 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2qxyB1 ILE 49 H -0.05 0.29 0.14 -0.55 8.25 8.08 2qxyB1 ILE 49 HA -0.03 0.10 0.86 -0.75 4.18 4.36 2qxyB1 ILE 49 HB -0.13 0.03 0.06 -0.04 1.89 1.81 2qxyB1 ILE 49 HG12 -0.04 0.01 -0.26 -0.04 1.49 1.15 2qxyB1 ILE 49 HG13 -0.08 0.15 -0.52 -0.04 1.21 0.73 2qxyB1 ILE 49 HG23 -0.06 -0.03 -0.26 -0.04 0.93 0.54 2qxyB1 ILE 49 HD13 -0.05 -0.04 -0.23 -0.04 0.88 0.52 2qxyB1 ASP 50 H -0.01 0.31 0.28 -0.55 8.40 8.43 2qxyB1 ASP 50 HA -0.01 0.17 0.63 -0.75 4.63 4.67 2qxyB1 ASP 50 HB2 0.03 0.08 0.13 -0.04 2.71 2.91 2qxyB1 ASP 50 HB3 0.02 -0.02 0.09 -0.04 2.70 2.75 2qxyB1 LEU 51 H -0.06 0.37 0.19 -0.55 8.37 8.33 2qxyB1 LEU 51 HA -0.13 0.34 0.83 -0.75 4.35 4.64 2qxyB1 LEU 51 HB2 -0.16 0.08 -0.23 -0.04 1.64 1.30 2qxyB1 LEU 51 HB3 -0.19 -0.06 -0.04 -0.04 1.64 1.31 2qxyB1 LEU 51 HG -0.67 -0.08 -0.44 -0.04 1.64 0.41 2qxyB1 LEU 51 HD13 -0.32 0.03 -0.24 -0.04 0.93 0.35 2qxyB1 LEU 51 HD23 -0.49 -0.01 -0.16 -0.04 0.89 0.19 2qxyB1 VAL 52 H -0.18 0.63 0.26 -0.55 8.24 8.40 2qxyB1 VAL 52 HA -0.08 0.15 1.01 -0.75 4.13 4.45 2qxyB1 VAL 52 HB -0.08 0.05 0.07 -0.04 2.12 2.12 2qxyB1 VAL 52 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.65 2qxyB1 VAL 52 HG23 -0.10 0.02 -0.21 -0.04 0.95 0.62 2qxyB1 PHE 53 H 0.10 0.23 0.18 -0.55 8.34 8.29 2qxyB1 PHE 53 HA -0.03 0.33 0.88 -0.75 4.62 5.04 2qxyB1 PHE 53 HB2 0.01 -0.01 0.13 -0.04 3.15 3.23 2qxyB1 PHE 53 HB3 -0.00 -0.04 -0.11 -0.04 3.06 2.87 2qxyB1 PHE 53 HD2 -0.07 0.04 -0.25 -0.04 7.28 6.97 2qxyB1 PHE 53 HE2 -0.16 0.01 -0.19 -0.04 7.38 7.00 2qxyB1 PHE 53 HZ -0.22 0.03 -0.16 -0.04 7.32 6.93 2qxyB1 VAL 54 H 0.12 0.63 0.38 -0.55 8.24 8.82 2qxyB1 VAL 54 HA 0.10 0.21 1.06 -0.75 4.13 4.75 2qxyB1 VAL 54 HB 0.03 -0.01 -0.00 -0.04 2.12 2.10 2qxyB1 VAL 54 HG13 0.02 0.02 -0.22 -0.04 0.97 0.75 2qxyB1 VAL 54 HG23 0.03 0.03 -0.07 -0.04 0.95 0.89 2qxyB1 ASP 55 H 0.10 0.28 0.27 -0.55 8.40 8.50 2qxyB1 ASP 55 HA 0.11 0.40 0.80 -0.75 4.63 5.18 2qxyB1 ASP 55 HB2 0.18 0.08 0.25 -0.04 2.71 3.17 2qxyB1 ASP 55 HB3 0.20 -0.07 0.25 -0.04 2.70 3.03 2qxyB1 VAL 56 H 0.10 0.25 0.21 -0.55 8.24 8.25 2qxyB1 VAL 56 HA -0.13 0.14 1.01 -0.75 4.13 4.40 2qxyB1 VAL 56 HB 0.06 0.01 0.02 -0.04 2.12 2.16 2qxyB1 VAL 56 HG13 0.11 -0.00 -0.18 -0.04 0.97 0.86 2qxyB1 VAL 56 HG23 0.02 0.04 -0.22 -0.04 0.95 0.75 2qxyB1 PHE 57 H -0.21 0.11 0.13 -0.55 8.34 7.81 2qxyB1 PHE 57 HA 0.08 0.05 0.33 -0.75 4.62 4.33 2qxyB1 PHE 57 HB2 -0.15 -0.01 0.08 -0.04 3.15 3.02 2qxyB1 PHE 57 HB3 0.39 0.22 0.28 -0.04 3.06 3.90 2qxyB1 PHE 57 HD2 0.08 0.05 -0.34 -0.04 7.28 7.03 2qxyB1 PHE 57 HE2 0.07 0.00 -0.04 -0.04 7.38 7.37 2qxyB1 PHE 57 HZ 0.08 0.01 -0.01 -0.04 7.32 7.36 2qxyB1 GLU 58 H -0.74 0.11 0.17 -0.55 8.60 7.60 2qxyB1 GLU 58 HA 0.06 0.20 0.98 -0.75 4.29 4.78 2qxyB1 GLU 58 HB2 0.07 0.04 0.07 -0.04 2.09 2.23 2qxyB1 GLU 58 HB3 0.11 0.02 0.05 -0.04 1.99 2.13 2qxyB1 GLU 58 HG2 -0.09 -0.08 -0.19 -0.04 2.34 1.94 2qxyB1 GLU 58 HG3 -0.06 0.07 0.00 -0.04 2.34 2.30 2qxyB1 GLY 59 H 0.01 0.18 0.18 -0.55 8.43 8.25 2qxyB1 GLY 59 HA2 0.00 0.12 0.33 -0.51 4.01 3.96 2qxyB1 GLY 59 HA3 -0.01 -0.03 0.41 -0.51 4.01 3.88 2qxyB1 GLU 60 H -0.00 0.18 0.19 -0.55 8.60 8.42 2qxyB1 GLU 60 HA 0.00 0.20 0.72 -0.75 4.29 4.46 2qxyB1 GLU 60 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 2qxyB1 GLU 60 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 2qxyB1 GLU 60 HG2 0.01 -0.08 0.11 -0.04 2.34 2.33 2qxyB1 GLU 60 HG3 0.01 0.06 0.06 -0.04 2.34 2.43 2qxyB1 GLU 61 H -0.02 0.10 -0.08 -0.55 8.60 8.05 2qxyB1 GLU 61 HA -0.00 0.13 0.48 -0.75 4.29 4.15 2qxyB1 GLU 61 HB2 -0.01 0.05 0.03 -0.04 2.09 2.13 2qxyB1 GLU 61 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 2qxyB1 GLU 61 HG2 -0.04 -0.09 -0.06 -0.04 2.34 2.11 2qxyB1 GLU 61 HG3 -0.07 0.07 -0.09 -0.04 2.34 2.21 2qxyB1 SER 62 H -0.06 0.35 -0.18 -0.55 8.46 8.03 2qxyB1 SER 62 HA -0.05 0.09 0.46 -0.75 4.49 4.23 2qxyB1 SER 62 HB2 -0.11 0.09 0.13 -0.04 3.95 4.02 2qxyB1 SER 62 HB3 -0.23 -0.06 0.21 -0.04 3.93 3.82 2qxyB1 LEU 63 H -0.01 0.05 -0.42 -0.55 8.37 7.44 2qxyB1 LEU 63 HA 0.03 0.11 0.46 -0.75 4.35 4.19 2qxyB1 LEU 63 HB2 0.01 0.11 0.15 -0.04 1.64 1.87 2qxyB1 LEU 63 HB3 0.02 0.07 0.04 -0.04 1.64 1.73 2qxyB1 LEU 63 HG 0.01 0.04 0.09 -0.04 1.64 1.74 2qxyB1 LEU 63 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2qxyB1 LEU 63 HD23 0.04 0.02 -0.18 -0.04 0.89 0.73 2qxyB1 ASN 64 H 0.01 0.45 -0.07 -0.55 8.53 8.37 2qxyB1 ASN 64 HA 0.02 0.07 0.48 -0.75 4.76 4.58 2qxyB1 ASN 64 HB2 0.01 -0.00 0.22 -0.04 2.88 3.07 2qxyB1 ASN 64 HB3 0.02 -0.01 0.02 -0.04 2.79 2.77 2qxyB1 ASN 64 HD21 0.00 -0.04 -0.11 -0.04 7.03 6.84 2qxyB1 ASN 64 HD22 0.00 -0.14 -0.17 -0.04 7.74 7.39 2qxyB1 LEU 65 H 0.03 0.41 -0.29 -0.55 8.37 7.98 2qxyB1 LEU 65 HA 0.15 0.01 0.42 -0.75 4.35 4.17 2qxyB1 LEU 65 HB2 0.07 -0.05 0.11 -0.04 1.64 1.73 2qxyB1 LEU 65 HB3 0.04 0.17 0.13 -0.04 1.64 1.93 2qxyB1 LEU 65 HG 0.05 0.08 -0.26 -0.04 1.64 1.47 2qxyB1 LEU 65 HD13 0.19 -0.02 0.02 -0.04 0.93 1.07 2qxyB1 LEU 65 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.84 2qxyB1 ILE 66 H 0.04 0.26 -0.32 -0.55 8.25 7.69 2qxyB1 ILE 66 HA 0.04 0.03 0.31 -0.75 4.18 3.80 2qxyB1 ILE 66 HB 0.04 0.14 0.14 -0.04 1.89 2.16 2qxyB1 ILE 66 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.38 2qxyB1 ILE 66 HG13 0.03 0.16 0.09 -0.04 1.21 1.45 2qxyB1 ILE 66 HG23 0.04 0.06 -0.32 -0.04 0.93 0.66 2qxyB1 ILE 66 HD13 0.05 -0.04 -0.04 -0.04 0.88 0.81 2qxyB1 ARG 67 H 0.05 0.38 -0.14 -0.55 8.46 8.20 2qxyB1 ARG 67 HA 0.04 0.24 0.45 -0.75 4.34 4.31 2qxyB1 ARG 67 HB2 0.04 -0.01 0.18 -0.04 1.90 2.07 2qxyB1 ARG 67 HB3 0.03 -0.04 0.04 -0.04 1.80 1.78 2qxyB1 ARG 67 HG2 0.03 0.15 0.14 -0.04 1.67 1.94 2qxyB1 ARG 67 HG3 0.03 0.24 0.13 -0.04 1.67 2.03 2qxyB1 ARG 67 HD2 0.02 -0.09 0.01 -0.04 3.22 3.12 2qxyB1 ARG 67 HD3 0.02 0.02 0.02 -0.04 3.22 3.23 2qxyB1 ARG 68 H 0.09 0.64 -0.08 -0.55 8.46 8.56 2qxyB1 ARG 68 HA 0.08 -0.02 0.39 -0.75 4.34 4.03 2qxyB1 ARG 68 HB2 0.08 0.02 0.13 -0.04 1.90 2.09 2qxyB1 ARG 68 HB3 0.31 0.04 0.13 -0.04 1.80 2.24 2qxyB1 ARG 68 HG2 0.23 0.03 -0.14 -0.04 1.67 1.75 2qxyB1 ARG 68 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 2qxyB1 ARG 68 HD2 -0.15 -0.05 -0.02 -0.04 3.22 2.96 2qxyB1 ARG 68 HD3 -0.13 -0.03 -0.04 -0.04 3.22 2.98 2qxyB1 ILE 69 H 0.18 0.57 -0.20 -0.55 8.25 8.25 2qxyB1 ILE 69 HA 0.32 -0.05 0.37 -0.75 4.18 4.06 2qxyB1 ILE 69 HB 0.06 0.13 0.10 -0.04 1.89 2.13 2qxyB1 ILE 69 HG12 -0.28 -0.07 -0.04 -0.04 1.49 1.06 2qxyB1 ILE 69 HG13 0.06 0.13 0.06 -0.04 1.21 1.42 2qxyB1 ILE 69 HG23 0.03 0.02 -0.20 -0.04 0.93 0.73 2qxyB1 ILE 69 HD13 -0.08 -0.05 -0.13 -0.04 0.88 0.59 2qxyB1 ARG 70 H 0.08 0.50 -0.14 -0.55 8.46 8.34 2qxyB1 ARG 70 HA 0.06 0.19 0.34 -0.75 4.34 4.17 2qxyB1 ARG 70 HB2 0.04 0.06 0.22 -0.04 1.90 2.18 2qxyB1 ARG 70 HB3 0.03 -0.08 0.03 -0.04 1.80 1.75 2qxyB1 ARG 70 HG2 0.04 0.05 0.06 -0.04 1.67 1.78 2qxyB1 ARG 70 HG3 0.03 -0.02 0.10 -0.04 1.67 1.74 2qxyB1 ARG 70 HD2 0.03 0.15 0.06 -0.04 3.22 3.43 2qxyB1 ARG 70 HD3 0.02 -0.07 0.09 -0.04 3.22 3.21 2qxyB1 GLU 71 H 0.05 0.51 -0.15 -0.55 8.60 8.46 2qxyB1 GLU 71 HA -0.00 0.04 0.49 -0.75 4.29 4.06 2qxyB1 GLU 71 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.15 2qxyB1 GLU 71 HB3 -0.02 -0.09 0.03 -0.04 1.99 1.87 2qxyB1 GLU 71 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 2qxyB1 GLU 71 HG3 0.03 0.54 0.12 -0.04 2.34 2.99 2qxyB1 GLU 72 H -0.01 0.57 0.01 -0.55 8.60 8.62 2qxyB1 GLU 72 HA -0.26 -0.00 0.48 -0.75 4.29 3.75 2qxyB1 GLU 72 HB2 -0.11 0.13 0.11 -0.04 2.09 2.18 2qxyB1 GLU 72 HB3 -0.94 -0.05 0.01 -0.04 1.99 0.97 2qxyB1 GLU 72 HG2 -0.17 -0.04 0.03 -0.04 2.34 2.12 2qxyB1 GLU 72 HG3 -0.06 0.00 0.07 -0.04 2.34 2.31 2qxyB1 PHE 73 H 0.04 0.60 -0.32 -0.55 8.34 8.10 2qxyB1 PHE 73 HA 0.02 0.10 0.84 -0.75 4.62 4.83 2qxyB1 PHE 73 HB2 -0.00 0.10 0.19 -0.04 3.15 3.39 2qxyB1 PHE 73 HB3 0.00 -0.07 0.10 -0.04 3.06 3.05 2qxyB1 PHE 73 HD2 0.03 0.02 -0.00 -0.04 7.28 7.28 2qxyB1 PHE 73 HE2 0.21 -0.04 -0.11 -0.04 7.38 7.39 2qxyB1 PHE 73 HZ 0.16 -0.06 -0.13 -0.04 7.32 7.25 2qxyB1 PRO 74 HA 0.04 0.24 0.57 -0.51 4.44 4.78 2qxyB1 PRO 74 HB2 0.02 -0.06 0.04 -0.04 2.28 2.24 2qxyB1 PRO 74 HB3 0.01 0.09 0.16 -0.04 2.02 2.24 2qxyB1 PRO 74 HG2 0.03 -0.07 0.05 -0.04 2.03 2.00 2qxyB1 PRO 74 HG3 0.00 -0.01 0.06 -0.04 2.03 2.04 2qxyB1 PRO 74 HD2 0.01 0.09 0.07 -0.04 3.68 3.81 2qxyB1 PRO 74 HD3 -0.03 0.34 -0.16 -0.04 3.65 3.76 2qxyB1 ASP 75 H 0.08 0.08 -0.27 -0.55 8.40 7.75 2qxyB1 ASP 75 HA 0.03 0.11 0.58 -0.75 4.63 4.60 2qxyB1 ASP 75 HB2 0.06 0.01 0.02 -0.04 2.71 2.76 2qxyB1 ASP 75 HB3 0.03 -0.02 0.14 -0.04 2.70 2.81 2qxyB1 THR 76 H 0.08 0.43 -0.49 -0.55 8.28 7.75 2qxyB1 THR 76 HA -0.00 0.22 0.99 -0.75 4.39 4.85 2qxyB1 THR 76 HB 0.07 0.13 0.11 -0.04 4.32 4.59 2qxyB1 THR 76 HG23 -0.07 -0.04 -0.33 -0.04 1.22 0.74 2qxyB1 LYS 77 H -0.04 0.52 0.25 -0.55 8.42 8.59 2qxyB1 LYS 77 HA -0.02 0.15 0.65 -0.75 4.32 4.34 2qxyB1 LYS 77 HB2 -0.08 0.01 0.16 -0.04 1.87 1.92 2qxyB1 LYS 77 HB3 -0.06 -0.09 0.10 -0.04 1.79 1.70 2qxyB1 LYS 77 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.43 2qxyB1 LYS 77 HG3 -0.02 0.09 0.07 -0.04 1.46 1.56 2qxyB1 LYS 77 HD2 -0.03 0.06 -0.00 -0.04 1.69 1.67 2qxyB1 LYS 77 HD3 -0.03 -0.08 0.05 -0.04 1.68 1.58 2qxyB1 LYS 77 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.96 2qxyB1 LYS 77 HE3 -0.01 -0.04 0.07 -0.04 2.99 2.97 2qxyB1 VAL 78 H -0.04 0.27 0.27 -0.55 8.24 8.19 2qxyB1 VAL 78 HA -0.11 0.22 1.08 -0.75 4.13 4.56 2qxyB1 VAL 78 HB -0.01 0.05 0.02 -0.04 2.12 2.15 2qxyB1 VAL 78 HG13 -0.01 -0.04 -0.14 -0.04 0.97 0.74 2qxyB1 VAL 78 HG23 -0.01 0.05 -0.22 -0.04 0.95 0.73 2qxyB1 ALA 79 H -0.17 0.76 0.41 -0.55 8.40 8.85 2qxyB1 ALA 79 HA -0.01 0.05 0.97 -0.75 4.34 4.60 2qxyB1 ALA 79 HB3 -0.18 0.01 -0.08 -0.04 1.41 1.11 2qxyB1 VAL 80 H 0.05 0.62 0.30 -0.55 8.24 8.66 2qxyB1 VAL 80 HA 0.03 0.26 0.98 -0.75 4.13 4.65 2qxyB1 VAL 80 HB -0.25 -0.03 0.22 -0.04 2.12 2.02 2qxyB1 VAL 80 HG13 -0.37 -0.01 -0.13 -0.04 0.97 0.41 2qxyB1 VAL 80 HG23 0.07 0.01 -0.05 -0.04 0.95 0.94 2qxyB1 LEU 81 H -0.00 0.66 0.24 -0.55 8.37 8.73 2qxyB1 LEU 81 HA -0.10 0.35 0.87 -0.75 4.35 4.71 2qxyB1 LEU 81 HB2 -0.12 0.02 -0.21 -0.04 1.64 1.28 2qxyB1 LEU 81 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.53 2qxyB1 LEU 81 HG -0.01 -0.06 -0.20 -0.04 1.64 1.33 2qxyB1 LEU 81 HD13 -0.45 0.04 -0.13 -0.04 0.93 0.35 2qxyB1 LEU 81 HD23 -0.30 -0.01 -0.14 -0.04 0.89 0.40 2qxyB1 SER 82 H -0.11 0.63 0.24 -0.55 8.46 8.66 2qxyB1 SER 82 HA 0.03 0.06 0.70 -0.75 4.49 4.52 2qxyB1 SER 82 HB2 0.20 0.07 0.34 -0.04 3.95 4.52 2qxyB1 SER 82 HB3 -0.00 -0.17 -0.09 -0.04 3.93 3.63 2qxyB1 ALA 83 H -0.12 0.11 0.24 -0.55 8.40 8.08 2qxyB1 ALA 83 HA -0.12 0.30 0.74 -0.75 4.34 4.52 2qxyB1 ALA 83 HB3 -0.42 -0.01 0.10 -0.04 1.41 1.04 2qxyB1 TYR 84 H -0.03 0.01 0.05 -0.55 8.29 7.77 2qxyB1 TYR 84 HA 0.07 0.15 0.73 -0.75 4.56 4.76 2qxyB1 TYR 84 HB2 0.16 0.04 0.11 -0.04 3.06 3.33 2qxyB1 TYR 84 HB3 0.11 -0.01 0.03 -0.04 2.98 3.07 2qxyB1 TYR 84 HD2 0.10 0.08 0.08 -0.04 7.15 7.37 2qxyB1 TYR 84 HE2 -0.21 0.01 0.00 -0.04 6.85 6.61 2qxyB1 VAL 85 H 0.19 0.22 0.10 -0.55 8.24 8.20 2qxyB1 VAL 85 HA 0.24 0.07 0.65 -0.75 4.13 4.34 2qxyB1 VAL 85 HB 0.25 0.13 -0.33 -0.04 2.12 2.13 2qxyB1 VAL 85 HG13 0.08 0.01 0.02 -0.04 0.97 1.03 2qxyB1 VAL 85 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.71 2qxyB1 ASP 86 H 0.05 0.23 0.16 -0.55 8.40 8.29 2qxyB1 ASP 86 HA 0.02 0.25 0.70 -0.75 4.63 4.84 2qxyB1 ASP 86 HB2 0.02 -0.00 0.15 -0.04 2.71 2.84 2qxyB1 ASP 86 HB3 0.05 0.14 -0.07 -0.04 2.70 2.78 2qxyB1 LYS 87 H -0.01 0.24 0.14 -0.55 8.42 8.23 2qxyB1 LYS 87 HA -0.06 0.13 0.39 -0.75 4.32 4.03 2qxyB1 LYS 87 HB2 -0.02 0.07 0.15 -0.04 1.87 2.04 2qxyB1 LYS 87 HB3 -0.01 -0.04 0.14 -0.04 1.79 1.84 2qxyB1 LYS 87 HG2 -0.02 -0.02 -0.19 -0.04 1.46 1.19 2qxyB1 LYS 87 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 2qxyB1 LYS 87 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.68 2qxyB1 LYS 87 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2qxyB1 LYS 87 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.91 2qxyB1 LYS 87 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.87 2qxyB1 ASP 88 H -0.01 0.11 -0.13 -0.55 8.40 7.82 2qxyB1 ASP 88 HA -0.01 0.12 0.43 -0.75 4.63 4.41 2qxyB1 ASP 88 HB2 0.01 -0.02 0.01 -0.04 2.71 2.67 2qxyB1 ASP 88 HB3 0.01 0.06 -0.01 -0.04 2.70 2.71 2qxyB1 LEU 89 H 0.00 0.12 -0.31 -0.55 8.37 7.64 2qxyB1 LEU 89 HA 0.07 0.07 0.38 -0.75 4.35 4.12 2qxyB1 LEU 89 HB2 0.06 -0.01 0.10 -0.04 1.64 1.75 2qxyB1 LEU 89 HB3 0.26 0.07 -0.10 -0.04 1.64 1.83 2qxyB1 LEU 89 HG 0.08 -0.08 -0.06 -0.04 1.64 1.55 2qxyB1 LEU 89 HD13 0.22 -0.00 -0.19 -0.04 0.93 0.92 2qxyB1 LEU 89 HD23 0.10 0.01 -0.13 -0.04 0.89 0.84 2qxyB1 ILE 90 H -0.18 0.34 -0.15 -0.55 8.25 7.71 2qxyB1 ILE 90 HA -0.40 0.06 0.35 -0.75 4.18 3.44 2qxyB1 ILE 90 HB -0.18 0.09 0.14 -0.04 1.89 1.90 2qxyB1 ILE 90 HG12 -1.35 0.00 -0.04 -0.04 1.49 0.06 2qxyB1 ILE 90 HG13 -0.47 0.06 0.03 -0.04 1.21 0.79 2qxyB1 ILE 90 HG23 -0.16 0.01 -0.13 -0.04 0.93 0.61 2qxyB1 ILE 90 HD13 -0.21 -0.00 -0.10 -0.04 0.88 0.53 2qxyB1 ILE 91 H -0.06 0.55 0.00 -0.55 8.25 8.19 2qxyB1 ILE 91 HA -0.01 0.07 0.35 -0.75 4.18 3.84 2qxyB1 ILE 91 HB -0.01 -0.05 0.15 -0.04 1.89 1.94 2qxyB1 ILE 91 HG12 -0.02 0.02 0.03 -0.04 1.49 1.48 2qxyB1 ILE 91 HG13 -0.03 0.14 0.10 -0.04 1.21 1.38 2qxyB1 ILE 91 HG23 0.00 0.01 -0.16 -0.04 0.93 0.74 2qxyB1 ILE 91 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.72 2qxyB1 ASN 92 H 0.01 0.58 -0.11 -0.55 8.53 8.46 2qxyB1 ASN 92 HA 0.02 0.05 0.43 -0.75 4.76 4.51 2qxyB1 ASN 92 HB2 0.04 0.07 0.11 -0.04 2.88 3.06 2qxyB1 ASN 92 HB3 0.03 -0.05 0.01 -0.04 2.79 2.73 2qxyB1 ASN 92 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.91 2qxyB1 ASN 92 HD22 0.02 -0.04 -0.08 -0.04 7.74 7.60 2qxyB1 SER 93 H 0.08 0.53 -0.22 -0.55 8.46 8.30 2qxyB1 SER 93 HA 0.07 0.01 0.48 -0.75 4.49 4.30 2qxyB1 SER 93 HB2 0.16 -0.04 0.01 -0.04 3.95 4.03 2qxyB1 SER 93 HB3 0.18 -0.08 0.07 -0.04 3.93 4.06 2qxyB1 VAL 94 H 0.06 0.53 -0.11 -0.55 8.24 8.17 2qxyB1 VAL 94 HA 0.06 0.21 0.51 -0.75 4.13 4.16 2qxyB1 VAL 94 HB 0.03 0.02 0.09 -0.04 2.12 2.22 2qxyB1 VAL 94 HG13 0.03 0.05 -0.05 -0.04 0.97 0.96 2qxyB1 VAL 94 HG23 0.06 0.04 -0.05 -0.04 0.95 0.95 2qxyB1 LYS 95 H 0.03 0.46 -0.13 -0.55 8.42 8.22 2qxyB1 LYS 95 HA 0.02 0.04 0.40 -0.75 4.32 4.02 2qxyB1 LYS 95 HB2 0.02 0.04 0.16 -0.04 1.87 2.06 2qxyB1 LYS 95 HB3 0.02 -0.05 0.00 -0.04 1.79 1.72 2qxyB1 LYS 95 HG2 0.01 -0.03 0.02 -0.04 1.46 1.43 2qxyB1 LYS 95 HG3 0.01 0.22 0.04 -0.04 1.46 1.69 2qxyB1 LYS 95 HD2 0.01 -0.08 -0.13 -0.04 1.69 1.44 2qxyB1 LYS 95 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2qxyB1 LYS 95 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2qxyB1 LYS 95 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 2qxyB1 ALA 96 H 0.04 0.35 -0.35 -0.55 8.40 7.89 2qxyB1 ALA 96 HA 0.02 -0.01 0.42 -0.75 4.34 4.03 2qxyB1 ALA 96 HB3 0.04 -0.01 0.14 -0.04 1.41 1.54 2qxyB1 GLY 97 H 0.03 0.26 -0.53 -0.55 8.43 7.65 2qxyB1 GLY 97 HA2 0.02 0.04 0.23 -0.51 4.01 3.79 2qxyB1 GLY 97 HA3 0.03 0.16 0.90 -0.51 4.01 4.59 2qxyB1 ALA 98 H 0.04 0.40 0.19 -0.55 8.40 8.49 2qxyB1 ALA 98 HA 0.02 0.18 0.53 -0.75 4.34 4.32 2qxyB1 ALA 98 HB3 0.07 -0.06 -0.11 -0.04 1.41 1.27 2qxyB1 VAL 99 H -0.00 0.68 0.50 -0.55 8.24 8.87 2qxyB1 VAL 99 HA 0.02 0.18 0.82 -0.75 4.13 4.40 2qxyB1 VAL 99 HB -0.01 -0.03 0.10 -0.04 2.12 2.15 2qxyB1 VAL 99 HG13 -0.01 0.04 0.06 -0.04 0.97 1.02 2qxyB1 VAL 99 HG23 -0.05 0.06 0.02 -0.04 0.95 0.94 2qxyB1 ASP 100 H 0.04 0.17 0.23 -0.55 8.40 8.29 2qxyB1 ASP 100 HA 0.08 0.17 0.58 -0.75 4.63 4.71 2qxyB1 ASP 100 HB2 0.01 0.11 -0.28 -0.04 2.71 2.51 2qxyB1 ASP 100 HB3 0.06 -0.07 -0.11 -0.04 2.70 2.54 2qxyB1 TYR 101 H 0.20 0.30 0.06 -0.55 8.29 8.29 2qxyB1 TYR 101 HA 0.09 0.09 0.80 -0.75 4.56 4.78 2qxyB1 TYR 101 HB2 0.06 0.05 -0.19 -0.04 3.06 2.93 2qxyB1 TYR 101 HB3 0.06 -0.00 0.10 -0.04 2.98 3.10 2qxyB1 TYR 101 HD2 0.07 0.03 -0.21 -0.04 7.15 6.99 2qxyB1 TYR 101 HE2 0.07 0.03 -0.20 -0.04 6.85 6.71 2qxyB1 ILE 102 H -0.06 0.81 0.24 -0.55 8.25 8.70 2qxyB1 ILE 102 HA 0.20 0.14 0.99 -0.75 4.18 4.76 2qxyB1 ILE 102 HB -0.04 0.03 0.08 -0.04 1.89 1.92 2qxyB1 ILE 102 HG12 0.15 0.05 -0.15 -0.04 1.49 1.50 2qxyB1 ILE 102 HG13 0.11 -0.11 -0.34 -0.04 1.21 0.83 2qxyB1 ILE 102 HG23 0.09 0.01 -0.16 -0.04 0.93 0.83 2qxyB1 ILE 102 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 2qxyB1 LEU 103 H 0.15 0.13 0.11 -0.55 8.37 8.20 2qxyB1 LEU 103 HA 0.06 0.34 0.71 -0.75 4.35 4.71 2qxyB1 LEU 103 HB2 0.05 -0.03 0.00 -0.04 1.64 1.62 2qxyB1 LEU 103 HB3 0.05 0.13 -0.05 -0.04 1.64 1.72 2qxyB1 LEU 103 HG 0.16 -0.03 -0.03 -0.04 1.64 1.69 2qxyB1 LEU 103 HD13 0.06 0.00 -0.06 -0.04 0.93 0.89 2qxyB1 LEU 103 HD23 0.27 -0.01 -0.24 -0.04 0.89 0.86 2qxyB1 LYS 104 H 0.01 0.47 0.03 -0.55 8.42 8.37 2qxyB1 LYS 104 HA 0.01 0.00 0.55 -0.75 4.32 4.13 2qxyB1 LYS 104 HB2 -0.06 -0.08 -0.16 -0.04 1.87 1.53 2qxyB1 LYS 104 HB3 -0.11 -0.01 -0.07 -0.04 1.79 1.56 2qxyB1 LYS 104 HG2 0.17 0.03 -0.16 -0.04 1.46 1.46 2qxyB1 LYS 104 HG3 0.07 0.03 -0.32 -0.04 1.46 1.20 2qxyB1 LYS 104 HD2 -0.04 -0.03 -0.10 -0.04 1.69 1.49 2qxyB1 LYS 104 HD3 0.05 0.04 -0.16 -0.04 1.68 1.58 2qxyB1 LYS 104 HE2 0.01 0.02 -0.33 -0.04 2.99 2.65 2qxyB1 LYS 104 HE3 -0.05 -0.06 -0.09 -0.04 2.99 2.75 2qxyB1 PRO 105 HA -0.32 -0.04 0.38 -0.51 4.44 3.95 2qxyB1 PRO 105 HB2 -0.19 0.07 -0.05 -0.04 2.28 2.07 2qxyB1 PRO 105 HB3 -0.19 -0.01 0.07 -0.04 2.02 1.85 2qxyB1 PRO 105 HG2 -0.09 0.03 0.05 -0.04 2.03 1.99 2qxyB1 PRO 105 HG3 -0.10 0.02 0.06 -0.04 2.03 1.98 2qxyB1 PRO 105 HD2 -0.07 0.15 0.38 -0.04 3.68 4.10 2qxyB1 PRO 105 HD3 -0.11 0.04 0.15 -0.04 3.65 3.70 2qxyB1 PHE 106 H -0.87 0.10 0.14 -0.55 8.34 7.16 2qxyB1 PHE 106 HA -0.04 0.24 1.00 -0.75 4.62 5.07 2qxyB1 PHE 106 HB2 0.07 -0.02 0.03 -0.04 3.15 3.19 2qxyB1 PHE 106 HB3 -0.00 0.31 -0.02 -0.04 3.06 3.31 2qxyB1 PHE 106 HD2 -0.07 0.05 -0.49 -0.04 7.28 6.73 2qxyB1 PHE 106 HE2 -0.15 0.03 -0.17 -0.04 7.38 7.05 2qxyB1 PHE 106 HZ -0.18 -0.02 -0.25 -0.04 7.32 6.83 2qxyB1 ARG 107 H 0.18 0.16 0.16 -0.55 8.46 8.40 2qxyB1 ARG 107 HA 0.06 0.15 0.60 -0.75 4.34 4.40 2qxyB1 ARG 107 HB2 0.15 -0.09 0.16 -0.04 1.90 2.08 2qxyB1 ARG 107 HB3 0.08 -0.03 0.09 -0.04 1.80 1.90 2qxyB1 ARG 107 HG2 0.01 0.06 0.03 -0.04 1.67 1.72 2qxyB1 ARG 107 HG3 -0.00 0.04 0.04 -0.04 1.67 1.70 2qxyB1 ARG 107 HD2 -0.02 0.06 0.01 -0.04 3.22 3.23 2qxyB1 ARG 107 HD3 -0.01 0.00 0.04 -0.04 3.22 3.21 2qxyB1 LEU 108 H 0.09 0.20 0.17 -0.55 8.37 8.29 2qxyB1 LEU 108 HA 0.21 0.11 0.37 -0.75 4.35 4.28 2qxyB1 LEU 108 HB2 0.05 -0.02 0.10 -0.04 1.64 1.73 2qxyB1 LEU 108 HB3 0.05 0.12 0.03 -0.04 1.64 1.80 2qxyB1 LEU 108 HG 0.04 -0.05 0.09 -0.04 1.64 1.67 2qxyB1 LEU 108 HD13 0.00 0.03 -0.09 -0.04 0.93 0.83 2qxyB1 LEU 108 HD23 0.15 0.01 -0.04 -0.04 0.89 0.98 2qxyB1 ASP 109 H 0.07 0.06 -0.11 -0.55 8.40 7.87 2qxyB1 ASP 109 HA 0.03 0.20 0.45 -0.75 4.63 4.56 2qxyB1 ASP 109 HB2 0.04 0.08 0.04 -0.04 2.71 2.83 2qxyB1 ASP 109 HB3 0.04 0.04 0.07 -0.04 2.70 2.81 2qxyB1 TYR 110 H 0.19 0.03 -0.36 -0.55 8.29 7.59 2qxyB1 TYR 110 HA 0.00 0.11 0.45 -0.75 4.56 4.37 2qxyB1 TYR 110 HB2 0.03 -0.03 0.10 -0.04 3.06 3.11 2qxyB1 TYR 110 HB3 0.04 0.05 0.15 -0.04 2.98 3.18 2qxyB1 TYR 110 HD2 0.01 -0.00 -0.04 -0.04 7.15 7.07 2qxyB1 TYR 110 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 2qxyB1 LEU 111 H 0.07 0.46 -0.09 -0.55 8.37 8.26 2qxyB1 LEU 111 HA -0.28 0.01 0.34 -0.75 4.35 3.66 2qxyB1 LEU 111 HB2 -0.59 -0.03 0.02 -0.04 1.64 1.00 2qxyB1 LEU 111 HB3 -0.25 0.13 0.06 -0.04 1.64 1.55 2qxyB1 LEU 111 HG -0.31 0.03 -0.22 -0.04 1.64 1.09 2qxyB1 LEU 111 HD13 -0.81 -0.02 -0.09 -0.04 0.93 -0.02 2qxyB1 LEU 111 HD23 -0.81 0.00 -0.10 -0.04 0.89 -0.06 2qxyB1 LEU 112 H -0.07 0.49 -0.23 -0.55 8.37 8.01 2qxyB1 LEU 112 HA -0.13 0.04 0.29 -0.75 4.35 3.79 2qxyB1 LEU 112 HB2 -0.02 0.19 0.10 -0.04 1.64 1.87 2qxyB1 LEU 112 HB3 -0.01 -0.02 0.14 -0.04 1.64 1.71 2qxyB1 LEU 112 HG 0.03 -0.03 -0.28 -0.04 1.64 1.32 2qxyB1 LEU 112 HD13 0.11 0.02 0.04 -0.04 0.93 1.06 2qxyB1 LEU 112 HD23 0.04 0.01 -0.00 -0.04 0.89 0.90 2qxyB1 GLU 113 H -0.09 0.42 -0.23 -0.55 8.60 8.16 2qxyB1 GLU 113 HA -0.03 0.07 0.46 -0.75 4.29 4.04 2qxyB1 GLU 113 HB2 -0.04 -0.03 0.07 -0.04 2.09 2.04 2qxyB1 GLU 113 HB3 -0.03 0.03 0.13 -0.04 1.99 2.08 2qxyB1 GLU 113 HG2 -0.05 -0.10 0.12 -0.04 2.34 2.26 2qxyB1 GLU 113 HG3 -0.28 0.32 0.20 -0.04 2.34 2.53 2qxyB1 ARG 114 H -0.28 0.50 -0.17 -0.55 8.46 7.95 2qxyB1 ARG 114 HA -0.16 0.04 0.45 -0.75 4.34 3.92 2qxyB1 ARG 114 HB2 -0.25 0.06 0.07 -0.04 1.90 1.75 2qxyB1 ARG 114 HB3 -0.16 -0.05 -0.02 -0.04 1.80 1.53 2qxyB1 ARG 114 HG2 -0.93 0.23 0.05 -0.04 1.67 0.98 2qxyB1 ARG 114 HG3 -0.78 -0.10 -0.06 -0.04 1.67 0.69 2qxyB1 ARG 114 HD2 -0.21 0.04 -0.02 -0.04 3.22 2.99 2qxyB1 ARG 114 HD3 -0.41 -0.04 -0.03 -0.04 3.22 2.70 2qxyB1 VAL 115 H -0.15 0.58 -0.16 -0.55 8.24 7.96 2qxyB1 VAL 115 HA -0.14 -0.01 0.39 -0.75 4.13 3.61 2qxyB1 VAL 115 HB -0.29 0.15 0.09 -0.04 2.12 2.04 2qxyB1 VAL 115 HG13 -0.66 -0.00 -0.20 -0.04 0.97 0.06 2qxyB1 VAL 115 HG23 -0.07 0.01 -0.08 -0.04 0.95 0.77 2qxyB1 LYS 116 H -0.05 0.51 -0.16 -0.55 8.42 8.16 2qxyB1 LYS 116 HA 0.17 0.07 0.38 -0.75 4.32 4.19 2qxyB1 LYS 116 HB2 0.02 0.03 0.16 -0.04 1.87 2.04 2qxyB1 LYS 116 HB3 0.06 -0.03 -0.00 -0.04 1.79 1.78 2qxyB1 LYS 116 HG2 0.25 0.03 0.04 -0.04 1.46 1.74 2qxyB1 LYS 116 HG3 0.15 0.13 0.07 -0.04 1.46 1.77 2qxyB1 LYS 116 HD2 0.05 -0.08 -0.06 -0.04 1.69 1.55 2qxyB1 LYS 116 HD3 0.06 -0.03 -0.00 -0.04 1.68 1.66 2qxyB1 LYS 116 HE2 0.10 0.07 0.02 -0.04 2.99 3.14 2qxyB1 LYS 116 HE3 0.15 0.00 -0.01 -0.04 2.99 3.09 2qxyB1 LYS 117 H -0.03 0.30 -0.39 -0.55 8.42 7.74 2qxyB1 LYS 117 HA -0.00 0.04 0.43 -0.75 4.32 4.03 2qxyB1 LYS 117 HB2 -0.04 0.07 0.13 -0.04 1.87 1.99 2qxyB1 LYS 117 HB3 -0.02 -0.06 0.01 -0.04 1.79 1.68 2qxyB1 LYS 117 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.38 2qxyB1 LYS 117 HG3 -0.03 0.15 0.05 -0.04 1.46 1.60 2qxyB1 LYS 117 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 2qxyB1 LYS 117 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.58 2qxyB1 LYS 117 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2qxyB1 LYS 117 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 2qxyB1 ILE 118 H -0.04 0.28 -0.34 -0.55 8.25 7.60 2qxyB1 ILE 118 HA -0.02 0.03 0.46 -0.75 4.18 3.89 2qxyB1 ILE 118 HB -0.09 0.08 0.13 -0.04 1.89 1.98 2qxyB1 ILE 118 HG12 -0.05 -0.04 -0.07 -0.04 1.49 1.30 2qxyB1 ILE 118 HG13 -0.06 0.21 0.03 -0.04 1.21 1.35 2qxyB1 ILE 118 HG23 -0.08 -0.03 -0.15 -0.04 0.93 0.62 2qxyB1 ILE 118 HD13 -0.10 -0.07 -0.17 -0.04 0.88 0.50 2qxyB1 ILE 119 H 0.01 0.56 -0.03 -0.55 8.25 8.25 2qxyB1 ILE 119 HA 0.02 0.04 0.69 -0.75 4.18 4.17 2qxyB1 ILE 119 HB 0.21 0.06 0.07 -0.04 1.89 2.20 2qxyB1 ILE 119 HG12 0.01 0.03 -0.16 -0.04 1.49 1.32 2qxyB1 ILE 119 HG13 -0.03 0.04 -0.05 -0.04 1.21 1.13 2qxyB1 ILE 119 HG23 0.11 -0.03 -0.13 -0.04 0.93 0.84 2qxyB1 ILE 119 HD13 0.09 -0.03 -0.15 -0.04 0.88 0.75 2qxyB1 SER 120 H 0.02 0.13 0.11 -0.55 8.46 8.17 2qxyB1 SER 120 HA 0.01 0.18 0.31 -0.75 4.49 4.24 2qxyB1 SER 120 HB2 0.00 -0.04 0.07 -0.04 3.95 3.95 2qxyB1 SER 120 HB3 0.01 0.07 0.07 -0.04 3.93 4.04