============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 4 1.000 11.688 11.008 4.608 -99.200 -91.000 TRP 8 1.040 5.043 6.258 4.357 -99.200 -91.000 TRP6 8 1.020 6.604 5.055 3.058 -99.200 -91.000 PHE 16 1.000 7.395 2.734 20.457 -99.200 -91.000 TYR 19 0.840 11.979 6.097 22.265 -99.200 -91.000 PHE 27 1.000 1.810 -2.808 32.902 -99.200 -91.000 PHE 57 1.000 -1.435 5.260 22.764 -99.200 -91.000 PHE 64 1.000 7.611 18.508 10.485 -99.200 -91.000 PHE 70 1.000 7.293 20.667 15.778 -99.200 -91.000 HIS 93 0.900 9.991 14.728 15.988 -99.200 -91.000 TRP 97 1.040 10.070 15.286 28.392 -99.200 -91.000 TRP6 97 1.020 11.307 13.931 26.909 -99.200 -91.000 TYR 128 0.840 5.524 3.294 10.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nnqA1 CYS 1 HA 0.40 -0.02 0.10 -0.75 4.58 4.31 2nnqA1 CYS 1 HB2 0.08 0.04 -0.13 -0.04 2.97 2.92 2nnqA1 CYS 1 HB3 0.18 -0.01 -0.00 -0.04 2.97 3.09 2nnqA1 ASP 2 H 0.08 0.26 0.08 -0.55 8.40 8.28 2nnqA1 ASP 2 HA 0.07 0.06 0.34 -0.75 4.63 4.34 2nnqA1 ASP 2 HB2 0.04 -0.03 0.11 -0.04 2.71 2.79 2nnqA1 ASP 2 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 2nnqA1 ALA 3 H 0.03 0.05 -0.39 -0.55 8.40 7.53 2nnqA1 ALA 3 HA 0.02 0.14 0.35 -0.75 4.34 4.09 2nnqA1 ALA 3 HB3 -0.17 -0.00 0.02 -0.04 1.41 1.21 2nnqA1 PHE 4 H 0.19 0.38 -0.37 -0.55 8.34 7.98 2nnqA1 PHE 4 HA 0.06 0.11 0.58 -0.75 4.62 4.62 2nnqA1 PHE 4 HB2 0.04 0.12 -0.01 -0.04 3.15 3.25 2nnqA1 PHE 4 HB3 -0.01 -0.05 -0.07 -0.04 3.06 2.89 2nnqA1 PHE 4 HD2 -0.11 -0.01 -0.09 -0.04 7.28 7.02 2nnqA1 PHE 4 HE2 -0.07 -0.03 -0.27 -0.04 7.38 6.97 2nnqA1 PHE 4 HZ -0.04 0.16 0.16 -0.04 7.32 7.57 2nnqA1 VAL 5 H 0.22 0.22 -0.27 -0.55 8.24 7.87 2nnqA1 VAL 5 HA 0.21 0.04 0.23 -0.75 4.13 3.86 2nnqA1 VAL 5 HB 0.10 0.14 0.15 -0.04 2.12 2.47 2nnqA1 VAL 5 HG13 0.05 0.00 -0.01 -0.04 0.97 0.96 2nnqA1 VAL 5 HG23 0.09 0.01 -0.11 -0.04 0.95 0.90 2nnqA1 GLY 6 H 0.17 0.51 0.45 -0.55 8.43 9.02 2nnqA1 GLY 6 HA2 -0.06 -0.04 0.31 -0.51 4.01 3.71 2nnqA1 GLY 6 HA3 -0.21 0.21 0.87 -0.51 4.01 4.37 2nnqA1 THR 7 H -0.32 0.17 0.24 -0.55 8.28 7.82 2nnqA1 THR 7 HA -0.01 0.31 1.26 -0.75 4.39 5.20 2nnqA1 THR 7 HB -0.14 -0.04 0.22 -0.04 4.32 4.32 2nnqA1 THR 7 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 2nnqA1 TRP 8 H 0.22 0.79 0.48 -0.55 7.97 8.92 2nnqA1 TRP 8 HA 0.08 0.25 0.95 -0.75 4.62 5.15 2nnqA1 TRP 8 HB2 -0.04 -0.07 0.06 -0.04 3.23 3.14 2nnqA1 TRP 8 HB3 0.16 -0.02 -0.07 -0.04 3.23 3.25 2nnqA1 TRP 8 HD1 -0.01 0.04 -0.21 -0.04 7.22 7.00 2nnqA1 TRP 8 HE1 0.04 0.45 -0.29 -0.04 10.20 10.37 2nnqA1 TRP 8 HE3 0.09 -0.09 -0.53 -0.04 7.59 7.02 2nnqA1 TRP 8 HZ2 -0.01 0.20 -0.20 -0.04 7.44 7.38 2nnqA1 TRP 8 HZ3 0.03 0.14 -0.08 -0.04 7.13 7.17 2nnqA1 TRP 8 HH2 -0.03 0.03 -0.15 -0.04 7.19 7.00 2nnqA1 LYS 9 H 0.34 0.80 0.38 -0.55 8.42 9.39 2nnqA1 LYS 9 HA 0.24 0.17 1.06 -0.75 4.32 5.03 2nnqA1 LYS 9 HB2 0.06 0.09 0.03 -0.04 1.87 2.01 2nnqA1 LYS 9 HB3 0.08 -0.07 -0.05 -0.04 1.79 1.71 2nnqA1 LYS 9 HG2 0.10 0.20 -0.09 -0.04 1.46 1.62 2nnqA1 LYS 9 HG3 0.07 -0.05 -0.14 -0.04 1.46 1.30 2nnqA1 LYS 9 HD2 0.02 0.03 -0.06 -0.04 1.69 1.64 2nnqA1 LYS 9 HD3 0.02 -0.11 -0.05 -0.04 1.68 1.49 2nnqA1 LYS 9 HE2 0.02 0.20 -0.17 -0.04 2.99 3.00 2nnqA1 LYS 9 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.86 2nnqA1 LEU 10 H -0.00 0.41 0.17 -0.55 8.37 8.41 2nnqA1 LEU 10 HA -0.85 0.07 0.61 -0.75 4.35 3.42 2nnqA1 LEU 10 HB2 -0.45 0.10 0.08 -0.04 1.64 1.33 2nnqA1 LEU 10 HB3 -0.18 -0.02 0.12 -0.04 1.64 1.51 2nnqA1 LEU 10 HG -0.27 -0.05 -0.28 -0.04 1.64 1.00 2nnqA1 LEU 10 HD13 -0.66 0.05 -0.00 -0.04 0.93 0.28 2nnqA1 LEU 10 HD23 -0.20 -0.01 -0.03 -0.04 0.89 0.61 2nnqA1 VAL 11 H -0.22 0.65 0.52 -0.55 8.24 8.64 2nnqA1 VAL 11 HA -0.06 0.20 0.97 -0.75 4.13 4.48 2nnqA1 VAL 11 HB -0.02 -0.04 0.05 -0.04 2.12 2.07 2nnqA1 VAL 11 HG13 0.02 0.03 -0.08 -0.04 0.97 0.90 2nnqA1 VAL 11 HG23 -0.02 0.03 -0.16 -0.04 0.95 0.76 2nnqA1 SER 12 H -0.15 0.33 0.34 -0.55 8.46 8.43 2nnqA1 SER 12 HA -0.07 0.16 0.50 -0.75 4.49 4.32 2nnqA1 SER 12 HB2 -0.04 -0.01 0.12 -0.04 3.95 3.99 2nnqA1 SER 12 HB3 -0.04 0.15 -0.07 -0.04 3.93 3.93 2nnqA1 SER 13 H -0.05 0.30 0.24 -0.55 8.46 8.41 2nnqA1 SER 13 HA -0.07 0.24 1.02 -0.75 4.49 4.92 2nnqA1 SER 13 HB2 -0.14 0.10 -0.10 -0.04 3.95 3.77 2nnqA1 SER 13 HB3 -0.05 0.02 0.08 -0.04 3.93 3.94 2nnqA1 GLU 14 H 0.01 0.56 0.32 -0.55 8.60 8.95 2nnqA1 GLU 14 HA 0.02 0.13 0.89 -0.75 4.29 4.59 2nnqA1 GLU 14 HB2 0.01 -0.03 0.20 -0.04 2.09 2.24 2nnqA1 GLU 14 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 2nnqA1 GLU 14 HG2 -0.00 -0.03 -0.44 -0.04 2.34 1.82 2nnqA1 GLU 14 HG3 0.00 0.01 -0.03 -0.04 2.34 2.27 2nnqA1 ASN 15 H 0.05 0.21 0.18 -0.55 8.53 8.42 2nnqA1 ASN 15 HA 0.05 -0.00 0.39 -0.75 4.76 4.44 2nnqA1 ASN 15 HB2 0.06 0.29 0.06 -0.04 2.88 3.24 2nnqA1 ASN 15 HB3 0.05 -0.05 0.21 -0.04 2.79 2.97 2nnqA1 ASN 15 HD21 0.02 0.05 0.05 -0.04 7.03 7.12 2nnqA1 ASN 15 HD22 0.03 -0.07 0.10 -0.04 7.74 7.76 2nnqA1 PHE 16 H 0.19 0.13 -0.36 -0.55 8.34 7.74 2nnqA1 PHE 16 HA 0.07 0.12 0.41 -0.75 4.62 4.47 2nnqA1 PHE 16 HB2 -0.01 0.04 -0.03 -0.04 3.15 3.11 2nnqA1 PHE 16 HB3 -0.01 0.05 -0.03 -0.04 3.06 3.03 2nnqA1 PHE 16 HD2 -0.04 0.02 -0.13 -0.04 7.28 7.09 2nnqA1 PHE 16 HE2 -0.03 0.01 -0.14 -0.04 7.38 7.19 2nnqA1 PHE 16 HZ 0.07 -0.02 -0.11 -0.04 7.32 7.22 2nnqA1 ASP 17 H 0.07 0.08 -0.15 -0.55 8.40 7.86 2nnqA1 ASP 17 HA -0.12 0.14 0.47 -0.75 4.63 4.36 2nnqA1 ASP 17 HB2 -0.01 0.07 0.05 -0.04 2.71 2.78 2nnqA1 ASP 17 HB3 -0.00 -0.04 0.01 -0.04 2.70 2.62 2nnqA1 ASP 18 H 0.00 0.06 -0.34 -0.55 8.40 7.58 2nnqA1 ASP 18 HA -0.03 0.09 0.41 -0.75 4.63 4.35 2nnqA1 ASP 18 HB2 0.03 0.11 0.11 -0.04 2.71 2.91 2nnqA1 ASP 18 HB3 0.01 0.05 -0.04 -0.04 2.70 2.68 2nnqA1 TYR 19 H 0.06 0.45 -0.16 -0.55 8.29 8.09 2nnqA1 TYR 19 HA -0.06 0.08 0.34 -0.75 4.56 4.17 2nnqA1 TYR 19 HB2 -0.04 0.04 -0.06 -0.04 3.06 2.96 2nnqA1 TYR 19 HB3 -0.25 0.04 0.10 -0.04 2.98 2.84 2nnqA1 TYR 19 HD2 -0.27 0.08 -0.18 -0.04 7.15 6.74 2nnqA1 TYR 19 HE2 0.00 0.02 -0.36 -0.04 6.85 6.47 2nnqA1 MET 20 H -0.31 0.55 -0.24 -0.55 8.47 7.93 2nnqA1 MET 20 HA -0.41 -0.01 0.38 -0.75 4.52 3.73 2nnqA1 MET 20 HB2 -0.29 0.12 0.13 -0.04 2.15 2.08 2nnqA1 MET 20 HB3 -0.22 -0.06 -0.05 -0.04 2.03 1.66 2nnqA1 MET 20 HG2 -0.43 -0.07 -0.05 -0.04 2.63 2.04 2nnqA1 MET 20 HG3 -1.16 0.19 0.01 -0.04 2.56 1.56 2nnqA1 MET 20 HE3 -0.11 0.00 -0.11 -0.04 2.10 1.83 2nnqA1 LYS 21 H -0.13 0.48 -0.23 -0.55 8.42 7.98 2nnqA1 LYS 21 HA -0.07 0.09 0.41 -0.75 4.32 4.00 2nnqA1 LYS 21 HB2 -0.05 0.11 0.15 -0.04 1.87 2.04 2nnqA1 LYS 21 HB3 -0.03 -0.03 -0.02 -0.04 1.79 1.67 2nnqA1 LYS 21 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.39 2nnqA1 LYS 21 HG3 -0.05 0.17 0.03 -0.04 1.46 1.57 2nnqA1 LYS 21 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.56 2nnqA1 LYS 21 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 2nnqA1 LYS 21 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 2nnqA1 LYS 21 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 2nnqA1 GLU 22 H -0.15 0.41 -0.36 -0.55 8.60 7.96 2nnqA1 GLU 22 HA -0.06 0.03 0.38 -0.75 4.29 3.89 2nnqA1 GLU 22 HB2 -0.07 0.06 0.12 -0.04 2.09 2.16 2nnqA1 GLU 22 HB3 -0.17 0.07 0.07 -0.04 1.99 1.92 2nnqA1 GLU 22 HG2 -0.01 0.14 -0.02 -0.04 2.34 2.41 2nnqA1 GLU 22 HG3 -0.04 -0.07 -0.10 -0.04 2.34 2.09 2nnqA1 VAL 23 H -0.29 0.38 -0.18 -0.55 8.24 7.59 2nnqA1 VAL 23 HA 0.07 0.04 0.46 -0.75 4.13 3.95 2nnqA1 VAL 23 HB -0.30 0.03 0.09 -0.04 2.12 1.90 2nnqA1 VAL 23 HG13 -0.15 -0.03 -0.17 -0.04 0.97 0.58 2nnqA1 VAL 23 HG23 -0.65 0.03 -0.08 -0.04 0.95 0.21 2nnqA1 GLY 24 H -0.07 0.32 -0.35 -0.55 8.43 7.78 2nnqA1 GLY 24 HA2 0.01 0.08 0.18 -0.51 4.01 3.76 2nnqA1 GLY 24 HA3 0.07 0.14 0.75 -0.51 4.01 4.45 2nnqA1 VAL 25 H -0.08 0.45 0.06 -0.55 8.24 8.12 2nnqA1 VAL 25 HA -0.02 0.04 0.40 -0.75 4.13 3.80 2nnqA1 VAL 25 HB -0.11 -0.03 -0.08 -0.04 2.12 1.86 2nnqA1 VAL 25 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.76 2nnqA1 VAL 25 HG23 -0.12 0.02 -0.05 -0.04 0.95 0.76 2nnqA1 GLY 26 H 0.01 0.09 0.15 -0.55 8.43 8.14 2nnqA1 GLY 26 HA2 0.05 0.18 0.34 -0.51 4.01 4.06 2nnqA1 GLY 26 HA3 0.05 0.01 0.33 -0.51 4.01 3.89 2nnqA1 PHE 27 H 0.19 0.19 0.14 -0.55 8.34 8.31 2nnqA1 PHE 27 HA -0.02 0.12 0.23 -0.75 4.62 4.20 2nnqA1 PHE 27 HB2 -0.01 0.07 0.14 -0.04 3.15 3.31 2nnqA1 PHE 27 HB3 0.00 -0.05 0.16 -0.04 3.06 3.13 2nnqA1 PHE 27 HD2 -0.00 -0.01 -0.06 -0.04 7.28 7.17 2nnqA1 PHE 27 HE2 -0.00 0.02 -0.04 -0.04 7.38 7.32 2nnqA1 PHE 27 HZ -0.00 0.03 -0.03 -0.04 7.32 7.28 2nnqA1 ALA 28 H 0.18 0.11 -0.07 -0.55 8.40 8.07 2nnqA1 ALA 28 HA -0.08 0.09 0.25 -0.75 4.34 3.84 2nnqA1 ALA 28 HB3 0.12 0.03 0.06 -0.04 1.41 1.57 2nnqA1 THR 29 H 0.02 0.08 -0.20 -0.55 8.28 7.63 2nnqA1 THR 29 HA 0.06 0.08 0.45 -0.75 4.39 4.23 2nnqA1 THR 29 HB 0.01 0.05 0.02 -0.04 4.32 4.36 2nnqA1 THR 29 HG23 0.16 0.02 -0.11 -0.04 1.22 1.24 2nnqA1 ARG 30 H -0.12 0.56 -0.27 -0.55 8.46 8.08 2nnqA1 ARG 30 HA -0.16 -0.02 0.31 -0.75 4.34 3.72 2nnqA1 ARG 30 HB2 -0.21 0.16 0.04 -0.04 1.90 1.85 2nnqA1 ARG 30 HB3 -0.16 -0.08 -0.08 -0.04 1.80 1.43 2nnqA1 ARG 30 HG2 -0.13 -0.13 -0.14 -0.04 1.67 1.23 2nnqA1 ARG 30 HG3 -0.08 0.24 -0.41 -0.04 1.67 1.37 2nnqA1 ARG 30 HD2 -0.12 -0.02 -0.04 -0.04 3.22 3.00 2nnqA1 ARG 30 HD3 -0.08 0.12 -0.24 -0.04 3.22 2.97 2nnqA1 LYS 31 H -0.34 0.52 -0.15 -0.55 8.42 7.89 2nnqA1 LYS 31 HA -0.22 0.01 0.39 -0.75 4.32 3.76 2nnqA1 LYS 31 HB2 -0.24 0.09 0.14 -0.04 1.87 1.82 2nnqA1 LYS 31 HB3 -0.20 -0.02 0.00 -0.04 1.79 1.53 2nnqA1 LYS 31 HG2 -1.10 0.35 0.06 -0.04 1.46 0.73 2nnqA1 LYS 31 HG3 -0.95 -0.07 -0.05 -0.04 1.46 0.35 2nnqA1 LYS 31 HD2 -0.50 -0.02 -0.03 -0.04 1.69 1.10 2nnqA1 LYS 31 HD3 -0.26 0.00 0.00 -0.04 1.68 1.38 2nnqA1 LYS 31 HE2 -0.33 -0.05 -0.20 -0.04 2.99 2.36 2nnqA1 LYS 31 HE3 -0.71 0.00 -0.04 -0.04 2.99 2.20 2nnqA1 VAL 32 H -0.14 0.50 -0.09 -0.55 8.24 7.97 2nnqA1 VAL 32 HA -0.05 0.05 0.36 -0.75 4.13 3.74 2nnqA1 VAL 32 HB 0.01 0.04 0.14 -0.04 2.12 2.27 2nnqA1 VAL 32 HG13 0.17 -0.01 -0.12 -0.04 0.97 0.98 2nnqA1 VAL 32 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 2nnqA1 ALA 33 H -0.40 0.67 -0.08 -0.55 8.40 8.04 2nnqA1 ALA 33 HA -0.63 -0.03 0.43 -0.75 4.34 3.36 2nnqA1 ALA 33 HB3 -0.72 -0.01 0.00 -0.04 1.41 0.64 2nnqA1 GLY 34 H -0.13 0.56 -0.21 -0.55 8.43 8.10 2nnqA1 GLY 34 HA2 0.07 -0.06 0.34 -0.51 4.01 3.85 2nnqA1 GLY 34 HA3 -0.02 0.01 0.27 -0.51 4.01 3.77 2nnqA1 MET 35 H -0.07 0.26 -0.50 -0.55 8.47 7.61 2nnqA1 MET 35 HA -0.03 0.03 0.48 -0.75 4.52 4.25 2nnqA1 MET 35 HB2 -0.03 0.13 0.12 -0.04 2.15 2.33 2nnqA1 MET 35 HB3 -0.01 -0.09 -0.00 -0.04 2.03 1.89 2nnqA1 MET 35 HG2 -0.04 0.06 0.02 -0.04 2.63 2.63 2nnqA1 MET 35 HG3 -0.02 -0.06 0.00 -0.04 2.56 2.43 2nnqA1 MET 35 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 2nnqA1 ALA 36 H -0.05 0.26 -0.24 -0.55 8.40 7.83 2nnqA1 ALA 36 HA 0.02 -0.05 0.35 -0.75 4.34 3.91 2nnqA1 ALA 36 HB3 0.05 -0.01 0.12 -0.04 1.41 1.53 2nnqA1 LYS 37 H 0.02 -0.00 0.10 -0.55 8.42 7.98 2nnqA1 LYS 37 HA -0.04 0.23 0.86 -0.75 4.32 4.62 2nnqA1 LYS 37 HB2 0.00 -0.10 0.23 -0.04 1.87 1.96 2nnqA1 LYS 37 HB3 -0.02 0.05 0.19 -0.04 1.79 1.97 2nnqA1 LYS 37 HG2 -0.02 0.11 -0.24 -0.04 1.46 1.27 2nnqA1 LYS 37 HG3 -0.02 -0.06 0.02 -0.04 1.46 1.36 2nnqA1 LYS 37 HD2 -0.06 0.03 0.00 -0.04 1.69 1.62 2nnqA1 LYS 37 HD3 -0.06 0.16 0.01 -0.04 1.68 1.75 2nnqA1 LYS 37 HE2 -0.03 -0.07 -0.01 -0.04 2.99 2.84 2nnqA1 LYS 37 HE3 -0.05 -0.06 -0.05 -0.04 2.99 2.79 2nnqA1 PRO 38 HA 0.09 0.10 0.50 -0.51 4.44 4.62 2nnqA1 PRO 38 HB2 0.14 0.18 -0.02 -0.04 2.28 2.55 2nnqA1 PRO 38 HB3 0.11 -0.08 0.02 -0.04 2.02 2.03 2nnqA1 PRO 38 HG2 0.13 0.02 -0.03 -0.04 2.03 2.10 2nnqA1 PRO 38 HG3 0.04 0.01 -0.04 -0.04 2.03 1.99 2nnqA1 PRO 38 HD2 -0.05 0.18 0.03 -0.04 3.68 3.79 2nnqA1 PRO 38 HD3 0.00 0.08 -0.33 -0.04 3.65 3.36 2nnqA1 ASN 39 H 0.11 0.32 0.38 -0.55 8.53 8.80 2nnqA1 ASN 39 HA 0.28 0.18 1.07 -0.75 4.76 5.53 2nnqA1 ASN 39 HB2 0.13 0.16 0.31 -0.04 2.88 3.44 2nnqA1 ASN 39 HB3 0.10 -0.03 0.22 -0.04 2.79 3.04 2nnqA1 ASN 39 HD21 0.04 -0.07 0.02 -0.04 7.03 6.98 2nnqA1 ASN 39 HD22 0.05 0.03 0.04 -0.04 7.74 7.81 2nnqA1 MET 40 H 0.22 0.58 0.37 -0.55 8.47 9.09 2nnqA1 MET 40 HA 0.05 0.31 0.76 -0.75 4.52 4.90 2nnqA1 MET 40 HB2 -0.10 -0.06 0.03 -0.04 2.15 1.98 2nnqA1 MET 40 HB3 0.00 0.01 -0.07 -0.04 2.03 1.93 2nnqA1 MET 40 HG2 -0.08 0.05 -0.01 -0.04 2.63 2.55 2nnqA1 MET 40 HG3 -0.34 0.00 -0.29 -0.04 2.56 1.89 2nnqA1 MET 40 HE3 -1.02 -0.00 -0.16 -0.04 2.10 0.88 2nnqA1 ILE 41 H 0.07 0.84 0.30 -0.55 8.25 8.91 2nnqA1 ILE 41 HA 0.10 0.26 1.12 -0.75 4.18 4.92 2nnqA1 ILE 41 HB 0.04 -0.09 0.19 -0.04 1.89 1.99 2nnqA1 ILE 41 HG12 0.05 -0.05 -0.17 -0.04 1.49 1.29 2nnqA1 ILE 41 HG13 0.03 -0.02 -0.06 -0.04 1.21 1.12 2nnqA1 ILE 41 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.80 2nnqA1 ILE 41 HD13 0.03 0.03 -0.03 -0.04 0.88 0.88 2nnqA1 ILE 42 H 0.20 0.79 0.34 -0.55 8.25 9.03 2nnqA1 ILE 42 HA 0.06 0.31 1.13 -0.75 4.18 4.93 2nnqA1 ILE 42 HB 0.31 0.18 0.13 -0.04 1.89 2.46 2nnqA1 ILE 42 HG12 0.05 -0.04 -0.06 -0.04 1.49 1.39 2nnqA1 ILE 42 HG13 0.16 -0.10 -0.24 -0.04 1.21 0.99 2nnqA1 ILE 42 HG23 0.09 -0.03 -0.26 -0.04 0.93 0.69 2nnqA1 ILE 42 HD13 -0.05 0.02 -0.10 -0.04 0.88 0.71 2nnqA1 SER 43 H -0.01 0.64 0.42 -0.55 8.46 8.97 2nnqA1 SER 43 HA 0.02 0.14 0.88 -0.75 4.49 4.78 2nnqA1 SER 43 HB2 -0.02 0.01 0.02 -0.04 3.95 3.92 2nnqA1 SER 43 HB3 0.00 0.03 -0.16 -0.04 3.93 3.76 2nnqA1 VAL 44 H -0.01 0.24 0.17 -0.55 8.24 8.09 2nnqA1 VAL 44 HA -0.09 0.29 0.97 -0.75 4.13 4.55 2nnqA1 VAL 44 HB -0.01 -0.04 0.03 -0.04 2.12 2.06 2nnqA1 VAL 44 HG13 -0.05 -0.01 -0.26 -0.04 0.97 0.61 2nnqA1 VAL 44 HG23 -0.01 -0.01 -0.27 -0.04 0.95 0.62 2nnqA1 ASN 45 H -0.08 0.77 0.11 -0.55 8.53 8.79 2nnqA1 ASN 45 HA -0.03 0.11 0.82 -0.75 4.76 4.90 2nnqA1 ASN 45 HB2 -0.04 0.02 -0.12 -0.04 2.88 2.70 2nnqA1 ASN 45 HB3 -0.06 0.00 0.12 -0.04 2.79 2.81 2nnqA1 ASN 45 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 2nnqA1 ASN 45 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.65 2nnqA1 GLY 46 H -0.03 0.17 0.06 -0.55 8.43 8.08 2nnqA1 GLY 46 HA2 -0.02 0.06 0.34 -0.51 4.01 3.87 2nnqA1 GLY 46 HA3 -0.03 0.03 0.63 -0.51 4.01 4.13 2nnqA1 ASP 47 H -0.04 0.14 0.21 -0.55 8.40 8.17 2nnqA1 ASP 47 HA -0.04 0.17 0.67 -0.75 4.63 4.67 2nnqA1 ASP 47 HB2 -0.03 0.01 0.08 -0.04 2.71 2.73 2nnqA1 ASP 47 HB3 -0.03 -0.01 0.19 -0.04 2.70 2.81 2nnqA1 VAL 48 H -0.08 0.43 -0.22 -0.55 8.24 7.82 2nnqA1 VAL 48 HA -0.19 0.26 0.81 -0.75 4.13 4.26 2nnqA1 VAL 48 HB -0.11 0.04 0.14 -0.04 2.12 2.15 2nnqA1 VAL 48 HG13 -0.17 -0.00 -0.20 -0.04 0.97 0.55 2nnqA1 VAL 48 HG23 -0.08 -0.03 -0.05 -0.04 0.95 0.75 2nnqA1 ILE 49 H -0.54 0.71 0.42 -0.55 8.25 8.29 2nnqA1 ILE 49 HA -0.28 0.22 0.98 -0.75 4.18 4.35 2nnqA1 ILE 49 HB -1.56 -0.04 0.08 -0.04 1.89 0.33 2nnqA1 ILE 49 HG12 -0.17 0.02 -0.13 -0.04 1.49 1.17 2nnqA1 ILE 49 HG13 -0.28 0.05 -0.12 -0.04 1.21 0.82 2nnqA1 ILE 49 HG23 -0.24 -0.00 -0.14 -0.04 0.93 0.51 2nnqA1 ILE 49 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.71 2nnqA1 THR 50 H -0.19 0.78 0.38 -0.55 8.28 8.70 2nnqA1 THR 50 HA -0.19 0.31 1.18 -0.75 4.39 4.93 2nnqA1 THR 50 HB -0.07 -0.06 0.10 -0.04 4.32 4.25 2nnqA1 THR 50 HG23 -0.04 -0.00 -0.24 -0.04 1.22 0.90 2nnqA1 ILE 51 H 0.03 0.67 0.28 -0.55 8.25 8.69 2nnqA1 ILE 51 HA 0.03 0.22 0.98 -0.75 4.18 4.66 2nnqA1 ILE 51 HB 0.11 -0.07 0.14 -0.04 1.89 2.02 2nnqA1 ILE 51 HG12 0.05 0.07 -0.12 -0.04 1.49 1.44 2nnqA1 ILE 51 HG13 0.20 -0.05 -0.29 -0.04 1.21 1.04 2nnqA1 ILE 51 HG23 0.01 0.00 -0.17 -0.04 0.93 0.73 2nnqA1 ILE 51 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.76 2nnqA1 LYS 52 H 0.03 0.66 0.26 -0.55 8.42 8.82 2nnqA1 LYS 52 HA 0.03 0.18 1.06 -0.75 4.32 4.84 2nnqA1 LYS 52 HB2 0.01 -0.03 -0.02 -0.04 1.87 1.79 2nnqA1 LYS 52 HB3 0.02 0.06 0.16 -0.04 1.79 1.99 2nnqA1 LYS 52 HG2 0.03 -0.07 -0.21 -0.04 1.46 1.17 2nnqA1 LYS 52 HG3 0.02 0.08 0.02 -0.04 1.46 1.53 2nnqA1 LYS 52 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.58 2nnqA1 LYS 52 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.57 2nnqA1 LYS 52 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.83 2nnqA1 LYS 52 HE3 0.01 0.02 -0.09 -0.04 2.99 2.89 2nnqA1 SER 53 H 0.03 0.78 0.38 -0.55 8.46 9.11 2nnqA1 SER 53 HA 0.06 0.10 0.76 -0.75 4.49 4.65 2nnqA1 SER 53 HB2 0.05 0.02 -0.07 -0.04 3.95 3.91 2nnqA1 SER 53 HB3 0.06 -0.11 0.07 -0.04 3.93 3.91 2nnqA1 GLU 54 H 0.06 0.16 0.15 -0.55 8.60 8.42 2nnqA1 SER 55 H 0.04 0.40 0.09 -0.55 8.46 8.44 2nnqA1 SER 55 HA 0.06 0.14 0.30 -0.75 4.49 4.24 2nnqA1 SER 55 HB2 0.10 -0.10 0.14 -0.04 3.95 4.04 2nnqA1 SER 55 HB3 0.10 0.11 -0.00 -0.04 3.93 4.09 2nnqA1 THR 56 H 0.07 0.16 0.10 -0.55 8.28 8.06 2nnqA1 THR 56 HA 0.04 0.13 0.48 -0.75 4.39 4.29 2nnqA1 THR 56 HB 0.05 0.05 0.05 -0.04 4.32 4.43 2nnqA1 THR 56 HG23 0.03 0.01 0.03 -0.04 1.22 1.25 2nnqA1 PHE 57 H 0.20 -0.05 -0.25 -0.55 8.34 7.69 2nnqA1 PHE 57 HA 0.01 0.12 0.51 -0.75 4.62 4.52 2nnqA1 PHE 57 HB2 0.02 0.06 -0.02 -0.04 3.15 3.17 2nnqA1 PHE 57 HB3 0.03 -0.06 0.06 -0.04 3.06 3.04 2nnqA1 PHE 57 HD2 0.03 -0.00 -0.09 -0.04 7.28 7.17 2nnqA1 PHE 57 HE2 0.03 -0.09 -0.14 -0.04 7.38 7.14 2nnqA1 PHE 57 HZ 0.01 -0.02 -0.12 -0.04 7.32 7.15 2nnqA1 LYS 58 H 0.06 0.11 -0.08 -0.55 8.42 7.95 2nnqA1 LYS 58 HA -0.18 0.13 0.48 -0.75 4.32 4.00 2nnqA1 LYS 58 HB2 -0.81 0.16 -0.25 -0.04 1.87 0.92 2nnqA1 LYS 58 HB3 -0.27 -0.11 -0.15 -0.04 1.79 1.22 2nnqA1 LYS 58 HG2 -0.10 -0.01 -0.43 -0.04 1.46 0.88 2nnqA1 LYS 58 HG3 -0.17 -0.00 0.06 -0.04 1.46 1.31 2nnqA1 LYS 58 HD2 -0.26 0.05 0.01 -0.04 1.69 1.44 2nnqA1 LYS 58 HD3 -0.19 -0.10 0.01 -0.04 1.68 1.36 2nnqA1 LYS 58 HE2 -0.05 -0.02 -0.10 -0.04 2.99 2.77 2nnqA1 LYS 58 HE3 -0.08 0.00 -0.01 -0.04 2.99 2.86 2nnqA1 ASN 59 H -0.06 0.21 0.14 -0.55 8.53 8.28 2nnqA1 ASN 59 HA 0.01 0.30 1.11 -0.75 4.76 5.43 2nnqA1 ASN 59 HB2 -0.02 -0.02 0.21 -0.04 2.88 3.01 2nnqA1 ASN 59 HB3 0.00 0.04 0.13 -0.04 2.79 2.92 2nnqA1 ASN 59 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 2nnqA1 ASN 59 HD22 -0.01 0.00 0.04 -0.04 7.74 7.73 2nnqA1 THR 60 H 0.02 0.48 0.28 -0.55 8.28 8.52 2nnqA1 THR 60 HA 0.00 0.22 0.87 -0.75 4.39 4.73 2nnqA1 THR 60 HB 0.04 -0.03 -0.12 -0.04 4.32 4.18 2nnqA1 THR 60 HG23 0.02 -0.02 0.04 -0.04 1.22 1.22 2nnqA1 GLU 61 H 0.03 0.30 0.17 -0.55 8.60 8.55 2nnqA1 GLU 61 HA 0.03 0.29 0.88 -0.75 4.29 4.74 2nnqA1 GLU 61 HB2 0.01 0.02 -0.03 -0.04 2.09 2.05 2nnqA1 GLU 61 HB3 0.01 -0.04 -0.13 -0.04 1.99 1.79 2nnqA1 GLU 61 HG2 -0.00 -0.04 -0.45 -0.04 2.34 1.81 2nnqA1 GLU 61 HG3 -0.00 0.05 -0.22 -0.04 2.34 2.12 2nnqA1 ILE 62 H 0.05 0.64 0.32 -0.55 8.25 8.71 2nnqA1 ILE 62 HA 0.03 0.19 0.92 -0.75 4.18 4.56 2nnqA1 ILE 62 HB 0.04 0.06 -0.01 -0.04 1.89 1.93 2nnqA1 ILE 62 HG12 0.11 0.07 0.10 -0.04 1.49 1.73 2nnqA1 ILE 62 HG13 0.22 -0.08 -0.01 -0.04 1.21 1.29 2nnqA1 ILE 62 HG23 0.16 -0.01 -0.15 -0.04 0.93 0.88 2nnqA1 ILE 62 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 2nnqA1 SER 63 H -0.08 0.25 0.19 -0.55 8.46 8.27 2nnqA1 SER 63 HA -0.23 0.39 1.07 -0.75 4.49 4.96 2nnqA1 SER 63 HB2 -0.10 -0.03 0.07 -0.04 3.95 3.86 2nnqA1 SER 63 HB3 -0.16 0.01 -0.02 -0.04 3.93 3.72 2nnqA1 PHE 64 H -0.63 0.60 0.36 -0.55 8.34 8.12 2nnqA1 PHE 64 HA -0.34 0.12 0.77 -0.75 4.62 4.42 2nnqA1 PHE 64 HB2 -0.45 0.08 0.01 -0.04 3.15 2.75 2nnqA1 PHE 64 HB3 -1.31 0.07 -0.34 -0.04 3.06 1.44 2nnqA1 PHE 64 HD2 -0.26 -0.02 -0.49 -0.04 7.28 6.46 2nnqA1 PHE 64 HE2 -0.14 -0.02 -0.21 -0.04 7.38 6.98 2nnqA1 PHE 64 HZ -0.16 0.00 -0.19 -0.04 7.32 6.93 2nnqA1 ILE 65 H 0.06 0.27 0.21 -0.55 8.25 8.25 2nnqA1 ILE 65 HA -0.05 0.29 1.06 -0.75 4.18 4.74 2nnqA1 ILE 65 HB 0.03 -0.02 0.14 -0.04 1.89 1.99 2nnqA1 ILE 65 HG12 -0.06 0.16 -0.18 -0.04 1.49 1.37 2nnqA1 ILE 65 HG13 -0.06 -0.12 -0.28 -0.04 1.21 0.71 2nnqA1 ILE 65 HG23 0.01 0.07 0.01 -0.04 0.93 0.97 2nnqA1 ILE 65 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 2nnqA1 LEU 66 H 0.07 0.17 0.17 -0.55 8.37 8.23 2nnqA1 LEU 66 HA 0.15 0.29 0.49 -0.75 4.35 4.53 2nnqA1 LEU 66 HB2 0.05 -0.00 0.18 -0.04 1.64 1.82 2nnqA1 LEU 66 HB3 0.06 -0.07 0.13 -0.04 1.64 1.71 2nnqA1 LEU 66 HG 0.07 0.03 0.07 -0.04 1.64 1.77 2nnqA1 LEU 66 HD13 0.04 -0.01 0.01 -0.04 0.93 0.92 2nnqA1 LEU 66 HD23 0.13 -0.03 -0.22 -0.04 0.89 0.73 2nnqA1 GLY 67 H 0.07 0.50 0.32 -0.55 8.43 8.77 2nnqA1 GLY 67 HA2 0.04 -0.05 0.33 -0.51 4.01 3.82 2nnqA1 GLY 67 HA3 0.04 0.09 0.53 -0.51 4.01 4.16 2nnqA1 GLN 68 H 0.11 0.53 -0.13 -0.55 8.47 8.43 2nnqA1 GLN 68 HA 0.07 0.11 1.02 -0.75 4.36 4.80 2nnqA1 GLN 68 HB2 0.10 -0.02 0.18 -0.04 2.15 2.37 2nnqA1 GLN 68 HB3 0.08 0.01 0.06 -0.04 2.02 2.13 2nnqA1 GLN 68 HG2 0.05 0.02 -0.18 -0.04 2.40 2.25 2nnqA1 GLN 68 HG3 0.05 0.14 -0.22 -0.04 2.39 2.32 2nnqA1 GLN 68 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.90 2nnqA1 GLN 68 HE22 0.02 0.03 -0.03 -0.04 7.69 7.68 2nnqA1 GLU 69 H 0.07 0.10 0.18 -0.55 8.60 8.40 2nnqA1 GLU 69 HA 0.04 0.23 0.53 -0.75 4.29 4.33 2nnqA1 GLU 69 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 2nnqA1 GLU 69 HB3 0.03 -0.04 0.11 -0.04 1.99 2.04 2nnqA1 GLU 69 HG2 -0.04 0.01 -0.17 -0.04 2.34 2.11 2nnqA1 GLU 69 HG3 -0.09 0.03 -0.16 -0.04 2.34 2.07 2nnqA1 PHE 70 H -0.31 0.66 0.48 -0.55 8.34 8.61 2nnqA1 PHE 70 HA 0.02 0.10 0.84 -0.75 4.62 4.82 2nnqA1 PHE 70 HB2 0.03 0.03 0.18 -0.04 3.15 3.35 2nnqA1 PHE 70 HB3 0.04 0.07 -0.02 -0.04 3.06 3.11 2nnqA1 PHE 70 HD2 0.01 0.26 -0.10 -0.04 7.28 7.41 2nnqA1 PHE 70 HE2 -0.20 -0.11 -0.18 -0.04 7.38 6.86 2nnqA1 PHE 70 HZ -0.55 -0.04 -0.22 -0.04 7.32 6.46 2nnqA1 ASP 71 H 0.17 0.13 0.22 -0.55 8.40 8.38 2nnqA1 ASP 71 HA -0.01 0.21 0.88 -0.75 4.63 4.96 2nnqA1 ASP 71 HB2 0.09 -0.02 0.16 -0.04 2.71 2.90 2nnqA1 ASP 71 HB3 0.05 0.02 0.04 -0.04 2.70 2.77 2nnqA1 GLU 72 H -0.01 0.58 0.35 -0.55 8.60 8.97 2nnqA1 GLU 72 HA 0.15 0.17 0.89 -0.75 4.29 4.75 2nnqA1 GLU 72 HB2 0.06 0.04 -0.21 -0.04 2.09 1.94 2nnqA1 GLU 72 HB3 -0.03 -0.06 0.00 -0.04 1.99 1.86 2nnqA1 GLU 72 HG2 0.07 -0.03 -0.45 -0.04 2.34 1.90 2nnqA1 GLU 72 HG3 0.22 0.05 -0.09 -0.04 2.34 2.48 2nnqA1 VAL 73 H 0.05 0.22 0.09 -0.55 8.24 8.05 2nnqA1 VAL 73 HA -0.02 0.33 1.04 -0.75 4.13 4.72 2nnqA1 VAL 73 HB 0.01 -0.01 0.18 -0.04 2.12 2.25 2nnqA1 VAL 73 HG13 -0.02 0.04 -0.14 -0.04 0.97 0.81 2nnqA1 VAL 73 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 2nnqA1 THR 74 H -0.08 0.59 0.12 -0.55 8.28 8.37 2nnqA1 THR 74 HA 0.01 0.11 0.25 -0.75 4.39 4.00 2nnqA1 THR 74 HB -0.05 -0.05 0.05 -0.04 4.32 4.22 2nnqA1 THR 74 HG23 -0.16 0.07 -0.10 -0.04 1.22 0.99 2nnqA1 ALA 75 H 0.06 0.16 0.08 -0.55 8.40 8.15 2nnqA1 ALA 75 HA 0.00 0.18 0.27 -0.75 4.34 4.03 2nnqA1 ALA 75 HB3 0.19 0.02 -0.02 -0.04 1.41 1.56 2nnqA1 ASP 76 H 0.06 -0.01 -0.35 -0.55 8.40 7.55 2nnqA1 ASP 76 HA 0.17 0.22 0.68 -0.75 4.63 4.95 2nnqA1 ASP 76 HB2 0.02 0.01 0.04 -0.04 2.71 2.74 2nnqA1 ASP 76 HB3 0.08 0.00 -0.07 -0.04 2.70 2.68 2nnqA1 ASP 77 H -0.02 0.47 -0.59 -0.55 8.40 7.71 2nnqA1 ASP 77 HA -0.03 0.13 0.13 -0.75 4.63 4.10 2nnqA1 ASP 77 HB2 -0.01 -0.02 -0.57 -0.04 2.71 2.07 2nnqA1 ASP 77 HB3 -0.01 0.09 0.10 -0.04 2.70 2.83 2nnqA1 ARG 78 H -0.14 -0.08 -0.25 -0.55 8.46 7.43 2nnqA1 ARG 78 HA -0.15 0.18 0.77 -0.75 4.34 4.39 2nnqA1 ARG 78 HB2 -0.45 -0.15 -0.03 -0.04 1.90 1.23 2nnqA1 ARG 78 HB3 -0.70 0.06 -0.17 -0.04 1.80 0.95 2nnqA1 ARG 78 HG2 -0.39 0.08 -0.08 -0.04 1.67 1.24 2nnqA1 ARG 78 HG3 -0.26 0.00 -0.24 -0.04 1.67 1.13 2nnqA1 ARG 78 HD2 -1.90 0.00 -0.14 -0.04 3.22 1.14 2nnqA1 ARG 78 HD3 -0.45 0.18 -0.15 -0.04 3.22 2.76 2nnqA1 LYS 79 H -0.06 0.20 0.12 -0.55 8.42 8.12 2nnqA1 LYS 79 HA -0.04 0.28 1.03 -0.75 4.32 4.84 2nnqA1 LYS 79 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 2nnqA1 LYS 79 HB3 -0.00 0.02 0.06 -0.04 1.79 1.82 2nnqA1 VAL 80 H -0.05 0.65 0.32 -0.55 8.24 8.62 2nnqA1 VAL 80 HA 0.11 0.25 1.01 -0.75 4.13 4.75 2nnqA1 VAL 80 HB 0.08 0.00 -0.11 -0.04 2.12 2.05 2nnqA1 VAL 80 HG13 -0.40 -0.00 -0.41 -0.04 0.97 0.12 2nnqA1 VAL 80 HG23 -0.09 0.02 -0.18 -0.04 0.95 0.66 2nnqA1 LYS 81 H 0.07 0.78 0.43 -0.55 8.42 9.14 2nnqA1 LYS 81 HA -0.09 0.23 1.07 -0.75 4.32 4.78 2nnqA1 LYS 81 HB2 0.01 -0.02 0.26 -0.04 1.87 2.08 2nnqA1 LYS 81 HB3 -0.04 0.00 0.03 -0.04 1.79 1.75 2nnqA1 LYS 81 HG2 0.01 -0.01 -0.10 -0.04 1.46 1.32 2nnqA1 LYS 81 HG3 0.01 -0.03 0.02 -0.04 1.46 1.43 2nnqA1 LYS 81 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2nnqA1 LYS 81 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.59 2nnqA1 LYS 81 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2nnqA1 LYS 81 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2nnqA1 SER 82 H -0.44 0.75 0.38 -0.55 8.46 8.60 2nnqA1 SER 82 HA -0.18 0.41 1.17 -0.75 4.49 5.15 2nnqA1 SER 82 HB2 -1.42 0.02 -0.02 -0.04 3.95 2.49 2nnqA1 SER 82 HB3 -0.42 -0.01 -0.12 -0.04 3.93 3.35 2nnqA1 THR 83 H -0.10 0.52 0.34 -0.55 8.28 8.50 2nnqA1 THR 83 HA -0.01 0.20 0.71 -0.75 4.39 4.54 2nnqA1 THR 83 HB -0.01 -0.02 0.06 -0.04 4.32 4.31 2nnqA1 THR 83 HG23 0.03 0.00 -0.27 -0.04 1.22 0.95 2nnqA1 ILE 84 H 0.04 0.25 0.08 -0.55 8.25 8.08 2nnqA1 ILE 84 HA -0.10 0.45 1.19 -0.75 4.18 4.96 2nnqA1 ILE 84 HB -0.62 -0.03 -0.02 -0.04 1.89 1.18 2nnqA1 ILE 84 HG12 -0.65 0.01 -0.15 -0.04 1.49 0.66 2nnqA1 ILE 84 HG13 -0.42 -0.09 -0.42 -0.04 1.21 0.24 2nnqA1 ILE 84 HG23 -0.27 0.00 -0.23 -0.04 0.93 0.39 2nnqA1 ILE 84 HD13 -1.56 0.01 -0.19 -0.04 0.88 -0.91 2nnqA1 THR 85 H -0.03 0.64 0.37 -0.55 8.28 8.72 2nnqA1 THR 85 HA 0.03 0.10 0.95 -0.75 4.39 4.72 2nnqA1 THR 85 HB 0.02 0.03 0.08 -0.04 4.32 4.41 2nnqA1 THR 85 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.03 2nnqA1 LEU 86 H 0.03 0.21 0.17 -0.55 8.37 8.23 2nnqA1 LEU 86 HA 0.01 0.30 0.89 -0.75 4.35 4.79 2nnqA1 LEU 86 HB2 0.03 0.01 -0.03 -0.04 1.64 1.61 2nnqA1 LEU 86 HB3 0.04 -0.01 0.12 -0.04 1.64 1.75 2nnqA1 LEU 86 HG 0.07 -0.20 -0.17 -0.04 1.64 1.30 2nnqA1 LEU 86 HD13 0.08 0.05 -0.37 -0.04 0.93 0.65 2nnqA1 LEU 86 HD23 0.07 0.02 -0.05 -0.04 0.89 0.90 2nnqA1 ASP 87 H 0.03 0.85 0.18 -0.55 8.40 8.91 2nnqA1 ASP 87 HA 0.03 0.13 0.92 -0.75 4.63 4.95 2nnqA1 ASP 87 HB2 0.02 0.00 -0.10 -0.04 2.71 2.59 2nnqA1 ASP 87 HB3 0.02 0.07 0.12 -0.04 2.70 2.87 2nnqA1 GLY 88 H 0.03 0.20 0.08 -0.55 8.43 8.19 2nnqA1 GLY 88 HA2 0.03 0.05 0.32 -0.51 4.01 3.90 2nnqA1 GLY 88 HA3 0.03 0.10 0.44 -0.51 4.01 4.06 2nnqA1 GLY 89 H 0.06 0.04 -0.31 -0.55 8.43 7.68 2nnqA1 GLY 89 HA2 0.11 -0.02 0.24 -0.51 4.01 3.84 2nnqA1 GLY 89 HA3 0.07 0.15 0.47 -0.51 4.01 4.19 2nnqA1 VAL 90 H 0.07 0.35 -0.55 -0.55 8.24 7.56 2nnqA1 VAL 90 HA 0.18 0.26 1.01 -0.75 4.13 4.83 2nnqA1 VAL 90 HB 0.04 0.07 0.10 -0.04 2.12 2.29 2nnqA1 VAL 90 HG13 0.04 0.01 -0.24 -0.04 0.97 0.74 2nnqA1 VAL 90 HG23 0.05 0.02 -0.10 -0.04 0.95 0.88 2nnqA1 LEU 91 H -0.03 0.50 0.29 -0.55 8.37 8.58 2nnqA1 LEU 91 HA -0.08 0.17 0.79 -0.75 4.35 4.47 2nnqA1 LEU 91 HB2 -0.35 0.00 0.21 -0.04 1.64 1.46 2nnqA1 LEU 91 HB3 -0.20 -0.01 -0.04 -0.04 1.64 1.36 2nnqA1 LEU 91 HG -0.73 -0.00 -0.04 -0.04 1.64 0.82 2nnqA1 LEU 91 HD13 -0.71 0.00 -0.09 -0.04 0.93 0.09 2nnqA1 LEU 91 HD23 -0.09 0.00 -0.14 -0.04 0.89 0.62 2nnqA1 VAL 92 H -0.03 0.75 0.42 -0.55 8.24 8.83 2nnqA1 VAL 92 HA 0.01 0.23 1.06 -0.75 4.13 4.68 2nnqA1 VAL 92 HB 0.01 -0.09 0.11 -0.04 2.12 2.11 2nnqA1 VAL 92 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 2nnqA1 VAL 92 HG23 0.01 0.04 -0.17 -0.04 0.95 0.79 2nnqA1 HIS 93 H 0.07 0.66 0.30 -0.55 8.41 8.90 2nnqA1 HIS 93 HA -0.09 0.18 0.85 -0.75 4.63 4.82 2nnqA1 HIS 93 HB2 -0.12 -0.03 -0.12 -0.04 3.26 2.95 2nnqA1 HIS 93 HB3 -0.06 0.05 0.22 -0.04 3.20 3.37 2nnqA1 HIS 93 HD2 -0.10 0.12 -0.37 -0.04 6.97 6.57 2nnqA1 HIS 93 HE1 0.01 -0.02 -0.17 -0.04 7.75 7.53 2nnqA1 VAL 94 H 0.11 0.60 0.36 -0.55 8.24 8.75 2nnqA1 VAL 94 HA 0.04 0.26 1.10 -0.75 4.13 4.78 2nnqA1 VAL 94 HB 0.02 -0.04 0.18 -0.04 2.12 2.25 2nnqA1 VAL 94 HG13 0.03 0.00 -0.13 -0.04 0.97 0.83 2nnqA1 VAL 94 HG23 0.03 -0.00 -0.12 -0.04 0.95 0.81 2nnqA1 GLN 95 H 0.06 0.71 0.40 -0.55 8.47 9.10 2nnqA1 GLN 95 HA 0.03 0.19 0.90 -0.75 4.36 4.73 2nnqA1 GLN 95 HB2 0.09 -0.01 0.11 -0.04 2.15 2.30 2nnqA1 GLN 95 HB3 0.02 -0.01 -0.12 -0.04 2.02 1.87 2nnqA1 GLN 95 HG2 -0.04 0.01 -0.19 -0.04 2.40 2.14 2nnqA1 GLN 95 HG3 -0.27 -0.00 -0.32 -0.04 2.39 1.75 2nnqA1 GLN 95 HE21 -0.11 -0.06 -0.14 -0.04 6.97 6.62 2nnqA1 GLN 95 HE22 -0.06 0.02 -0.18 -0.04 7.69 7.43 2nnqA1 LYS 96 H 0.10 0.59 0.30 -0.55 8.42 8.86 2nnqA1 LYS 96 HA 0.13 0.39 1.12 -0.75 4.32 5.21 2nnqA1 LYS 96 HB2 0.04 -0.04 0.24 -0.04 1.87 2.08 2nnqA1 LYS 96 HB3 0.02 -0.03 0.06 -0.04 1.79 1.81 2nnqA1 LYS 96 HG2 0.02 0.03 -0.14 -0.04 1.46 1.33 2nnqA1 LYS 96 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.36 2nnqA1 LYS 96 HD2 -0.02 0.08 -0.02 -0.04 1.69 1.69 2nnqA1 LYS 96 HD3 0.03 0.03 -0.18 -0.04 1.68 1.53 2nnqA1 LYS 96 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 2nnqA1 LYS 96 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2nnqA1 TRP 97 H -0.07 0.70 0.25 -0.55 7.97 8.30 2nnqA1 TRP 97 HA -0.03 0.03 0.51 -0.75 4.62 4.38 2nnqA1 TRP 97 HB2 -0.02 0.12 0.17 -0.04 3.23 3.45 2nnqA1 TRP 97 HB3 -0.03 0.00 -0.21 -0.04 3.23 2.95 2nnqA1 TRP 97 HD1 -0.02 0.00 -0.12 -0.04 7.22 7.04 2nnqA1 TRP 97 HE1 -0.03 0.09 -0.06 -0.04 10.20 10.16 2nnqA1 TRP 97 HE3 -0.04 -0.12 -0.54 -0.04 7.59 6.85 2nnqA1 TRP 97 HZ2 -0.07 0.30 0.02 -0.04 7.44 7.64 2nnqA1 TRP 97 HZ3 -0.04 -0.03 -0.21 -0.04 7.13 6.81 2nnqA1 TRP 97 HH2 -0.08 0.02 -0.14 -0.04 7.19 6.95 2nnqA1 ASP 98 H 0.05 0.19 0.18 -0.55 8.40 8.27 2nnqA1 ASP 98 HA -0.06 0.04 0.37 -0.75 4.63 4.24 2nnqA1 ASP 98 HB2 -0.37 0.11 -0.27 -0.04 2.71 2.14 2nnqA1 ASP 98 HB3 -0.14 0.04 0.23 -0.04 2.70 2.80 2nnqA1 GLY 99 H -0.14 0.02 -0.30 -0.55 8.43 7.46 2nnqA1 GLY 99 HA2 -0.13 -0.03 0.28 -0.51 4.01 3.62 2nnqA1 GLY 99 HA3 -0.15 0.10 0.54 -0.51 4.01 3.99 2nnqA1 LYS 100 H -0.59 0.73 -0.24 -0.55 8.42 7.77 2nnqA1 LYS 100 HA -0.39 0.16 0.93 -0.75 4.32 4.27 2nnqA1 LYS 100 HB2 -2.21 0.04 0.07 -0.04 1.87 -0.28 2nnqA1 LYS 100 HB3 -0.94 -0.03 0.09 -0.04 1.79 0.87 2nnqA1 LYS 100 HG2 -0.40 -0.02 -0.04 -0.04 1.46 0.96 2nnqA1 LYS 100 HG3 -0.58 0.11 -0.12 -0.04 1.46 0.83 2nnqA1 LYS 100 HD2 -0.75 -0.03 -0.02 -0.04 1.69 0.84 2nnqA1 LYS 100 HD3 -0.34 0.04 0.00 -0.04 1.68 1.34 2nnqA1 LYS 100 HE2 -0.15 -0.02 -0.00 -0.04 2.99 2.77 2nnqA1 LYS 100 HE3 -0.20 0.01 0.01 -0.04 2.99 2.77 2nnqA1 SER 101 H -0.28 0.24 0.24 -0.55 8.46 8.11 2nnqA1 SER 101 HA 0.02 0.41 0.97 -0.75 4.49 5.15 2nnqA1 SER 101 HB2 -0.06 0.02 -0.13 -0.04 3.95 3.74 2nnqA1 SER 101 HB3 -0.05 -0.06 0.05 -0.04 3.93 3.83 2nnqA1 THR 102 H 0.26 0.51 0.37 -0.55 8.28 8.87 2nnqA1 THR 102 HA 0.14 0.18 0.79 -0.75 4.39 4.74 2nnqA1 THR 102 HB 0.34 0.02 0.00 -0.04 4.32 4.65 2nnqA1 THR 102 HG23 0.20 -0.02 -0.04 -0.04 1.22 1.32 2nnqA1 THR 103 H 0.09 0.45 0.31 -0.55 8.28 8.59 2nnqA1 THR 103 HA 0.02 0.33 1.24 -0.75 4.39 5.22 2nnqA1 THR 103 HB 0.03 -0.04 0.10 -0.04 4.32 4.37 2nnqA1 THR 103 HG23 0.02 -0.00 -0.20 -0.04 1.22 1.00 2nnqA1 ILE 104 H -0.03 0.79 0.41 -0.55 8.25 8.87 2nnqA1 ILE 104 HA -0.05 0.32 1.16 -0.75 4.18 4.85 2nnqA1 ILE 104 HB -0.12 -0.04 0.12 -0.04 1.89 1.81 2nnqA1 ILE 104 HG12 -0.10 -0.03 -0.13 -0.04 1.49 1.19 2nnqA1 ILE 104 HG13 -0.07 0.01 -0.26 -0.04 1.21 0.84 2nnqA1 ILE 104 HG23 -0.05 -0.01 -0.24 -0.04 0.93 0.60 2nnqA1 ILE 104 HD13 -0.29 0.01 -0.17 -0.04 0.88 0.39 2nnqA1 LYS 105 H -0.03 0.68 0.39 -0.55 8.42 8.91 2nnqA1 LYS 105 HA -0.01 0.39 1.21 -0.75 4.32 5.16 2nnqA1 LYS 105 HB2 -0.00 -0.04 0.12 -0.04 1.87 1.91 2nnqA1 LYS 105 HB3 0.01 0.04 -0.00 -0.04 1.79 1.79 2nnqA1 LYS 105 HG2 0.01 0.01 -0.10 -0.04 1.46 1.34 2nnqA1 LYS 105 HG3 0.00 -0.04 -0.23 -0.04 1.46 1.15 2nnqA1 LYS 105 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.57 2nnqA1 LYS 105 HD3 0.01 0.03 -0.09 -0.04 1.68 1.60 2nnqA1 LYS 105 HE2 0.01 -0.02 -0.11 -0.04 2.99 2.84 2nnqA1 LYS 105 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.84 2nnqA1 ARG 106 H -0.03 0.58 0.33 -0.55 8.46 8.80 2nnqA1 ARG 106 HA 0.00 0.43 1.09 -0.75 4.34 5.10 2nnqA1 ARG 106 HB2 -0.18 -0.07 0.09 -0.04 1.90 1.69 2nnqA1 ARG 106 HB3 -0.03 0.03 -0.06 -0.04 1.80 1.70 2nnqA1 ARG 106 HG2 -0.08 0.03 -0.16 -0.04 1.67 1.42 2nnqA1 ARG 106 HG3 -0.05 -0.08 -0.51 -0.04 1.67 0.99 2nnqA1 ARG 106 HD2 -0.11 -0.03 -0.15 -0.04 3.22 2.89 2nnqA1 ARG 106 HD3 -0.16 0.03 -0.14 -0.04 3.22 2.91 2nnqA1 LYS 107 H 0.06 0.55 0.32 -0.55 8.42 8.80 2nnqA1 LYS 107 HA 0.28 0.16 0.90 -0.75 4.32 4.90 2nnqA1 LYS 107 HB2 0.04 0.09 0.02 -0.04 1.87 1.98 2nnqA1 LYS 107 HB3 0.07 -0.02 -0.19 -0.04 1.79 1.62 2nnqA1 LYS 107 HG2 0.02 0.06 0.01 -0.04 1.46 1.52 2nnqA1 LYS 107 HG3 -0.00 -0.02 -0.31 -0.04 1.46 1.10 2nnqA1 LYS 107 HD2 0.01 0.04 -0.11 -0.04 1.69 1.59 2nnqA1 LYS 107 HD3 0.02 -0.01 -0.13 -0.04 1.68 1.52 2nnqA1 LYS 107 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.85 2nnqA1 LYS 107 HE3 0.01 -0.00 -0.12 -0.04 2.99 2.83 2nnqA1 ARG 108 H -0.20 0.18 0.17 -0.55 8.46 8.05 2nnqA1 ARG 108 HA -0.19 0.29 0.97 -0.75 4.34 4.66 2nnqA1 ARG 108 HB2 -0.27 -0.08 0.15 -0.04 1.90 1.66 2nnqA1 ARG 108 HB3 -0.13 0.07 -0.03 -0.04 1.80 1.67 2nnqA1 ARG 108 HG2 -0.86 -0.13 -0.15 -0.04 1.67 0.49 2nnqA1 ARG 108 HG3 -0.35 -0.04 -0.09 -0.04 1.67 1.16 2nnqA1 ARG 108 HD2 -0.35 -0.01 -0.02 -0.04 3.22 2.80 2nnqA1 ARG 108 HD3 -0.10 0.18 -0.07 -0.04 3.22 3.19 2nnqA1 GLU 109 H -0.04 0.77 0.20 -0.55 8.60 8.98 2nnqA1 GLU 109 HA -0.02 0.09 0.77 -0.75 4.29 4.38 2nnqA1 GLU 109 HB2 -0.01 0.04 -0.20 -0.04 2.09 1.87 2nnqA1 GLU 109 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.96 2nnqA1 GLU 109 HG2 0.00 -0.04 -0.19 -0.04 2.34 2.08 2nnqA1 GLU 109 HG3 -0.00 0.01 0.01 -0.04 2.34 2.33 2nnqA1 ASP 110 H 0.00 0.13 0.09 -0.55 8.40 8.08 2nnqA1 ASP 110 HA 0.01 0.05 0.33 -0.75 4.63 4.27 2nnqA1 ASP 110 HB2 0.02 0.12 0.19 -0.04 2.71 3.00 2nnqA1 ASP 110 HB3 0.02 -0.02 0.25 -0.04 2.70 2.91 2nnqA1 ASP 111 H 0.05 0.09 0.23 -0.55 8.40 8.21 2nnqA1 ASP 111 HA 0.10 0.20 0.71 -0.75 4.63 4.89 2nnqA1 ASP 111 HB2 0.06 -0.03 0.15 -0.04 2.71 2.85 2nnqA1 ASP 111 HB3 0.08 -0.00 0.24 -0.04 2.70 2.98 2nnqA1 LYS 112 H 0.07 0.61 -0.16 -0.55 8.42 8.39 2nnqA1 LYS 112 HA 0.21 0.25 1.02 -0.75 4.32 5.05 2nnqA1 LYS 112 HB2 0.03 0.04 0.10 -0.04 1.87 2.00 2nnqA1 LYS 112 HB3 0.05 -0.01 0.01 -0.04 1.79 1.80 2nnqA1 LYS 112 HG2 0.06 0.01 -0.06 -0.04 1.46 1.43 2nnqA1 LYS 112 HG3 0.07 -0.12 -0.13 -0.04 1.46 1.24 2nnqA1 LYS 112 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.60 2nnqA1 LYS 112 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.60 2nnqA1 LYS 112 HE2 0.03 -0.08 0.06 -0.04 2.99 2.96 2nnqA1 LYS 112 HE3 0.02 0.06 -0.01 -0.04 2.99 3.02 2nnqA1 LEU 113 H -0.01 0.66 0.30 -0.55 8.37 8.77 2nnqA1 LEU 113 HA -0.30 0.22 0.87 -0.75 4.35 4.38 2nnqA1 LEU 113 HB2 -1.94 0.06 -0.02 -0.04 1.64 -0.30 2nnqA1 LEU 113 HB3 -0.67 -0.10 0.11 -0.04 1.64 0.94 2nnqA1 LEU 113 HG -0.40 0.01 -0.13 -0.04 1.64 1.08 2nnqA1 LEU 113 HD13 -1.13 0.01 -0.11 -0.04 0.93 -0.34 2nnqA1 LEU 113 HD23 -0.22 -0.00 -0.34 -0.04 0.89 0.28 2nnqA1 VAL 114 H -0.06 0.76 0.26 -0.55 8.24 8.65 2nnqA1 VAL 114 HA 0.02 0.16 0.93 -0.75 4.13 4.48 2nnqA1 VAL 114 HB -0.01 0.01 0.10 -0.04 2.12 2.18 2nnqA1 VAL 114 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.70 2nnqA1 VAL 114 HG23 -0.00 -0.01 -0.13 -0.04 0.95 0.77 2nnqA1 VAL 115 H 0.04 0.78 0.42 -0.55 8.24 8.93 2nnqA1 VAL 115 HA -0.02 0.33 1.14 -0.75 4.13 4.83 2nnqA1 VAL 115 HB 0.06 -0.04 0.19 -0.04 2.12 2.28 2nnqA1 VAL 115 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 2nnqA1 VAL 115 HG23 -0.06 0.01 -0.16 -0.04 0.95 0.70 2nnqA1 GLU 116 H -0.02 0.83 0.38 -0.55 8.60 9.24 2nnqA1 GLU 116 HA -0.04 0.33 1.20 -0.75 4.29 5.03 2nnqA1 GLU 116 HB2 -0.01 -0.03 0.18 -0.04 2.09 2.19 2nnqA1 GLU 116 HB3 -0.02 -0.00 -0.02 -0.04 1.99 1.90 2nnqA1 GLU 116 HG2 -0.01 0.01 -0.08 -0.04 2.34 2.21 2nnqA1 GLU 116 HG3 -0.01 -0.04 -0.35 -0.04 2.34 1.90 2nnqA1 CYS 117 H -0.14 0.67 0.35 -0.55 8.50 8.83 2nnqA1 CYS 117 HA -0.18 0.19 1.02 -0.75 4.58 4.86 2nnqA1 CYS 117 HB2 -0.91 -0.09 0.15 -0.04 2.97 2.07 2nnqA1 CYS 117 HB3 -1.24 0.03 -0.03 -0.04 2.97 1.68 2nnqA1 VAL 118 H 0.01 0.70 0.39 -0.55 8.24 8.80 2nnqA1 VAL 118 HA 0.10 0.39 1.22 -0.75 4.13 5.09 2nnqA1 VAL 118 HB 0.04 0.00 0.12 -0.04 2.12 2.25 2nnqA1 VAL 118 HG13 0.05 -0.02 -0.20 -0.04 0.97 0.76 2nnqA1 VAL 118 HG23 0.01 -0.00 -0.24 -0.04 0.95 0.68 2nnqA1 MET 119 H 0.18 0.65 0.25 -0.55 8.47 9.00 2nnqA1 MET 119 HA 0.10 0.08 0.62 -0.75 4.52 4.56 2nnqA1 MET 119 HB2 0.14 0.04 0.03 -0.04 2.15 2.32 2nnqA1 MET 119 HB3 0.02 -0.01 0.03 -0.04 2.03 2.02 2nnqA1 MET 119 HG2 -0.04 0.01 -0.26 -0.04 2.63 2.30 2nnqA1 MET 119 HG3 0.01 -0.02 -0.12 -0.04 2.56 2.38 2nnqA1 MET 119 HE3 -0.12 0.01 0.02 -0.04 2.10 1.96 2nnqA1 LYS 120 H 0.02 0.20 0.15 -0.55 8.42 8.24 2nnqA1 LYS 120 HA -0.00 0.03 0.37 -0.75 4.32 3.96 2nnqA1 LYS 120 HB2 -0.01 0.10 -0.15 -0.04 1.87 1.76 2nnqA1 LYS 120 HB3 -0.02 0.01 0.24 -0.04 1.79 1.99 2nnqA1 LYS 120 HG2 -0.04 -0.02 0.12 -0.04 1.46 1.49 2nnqA1 LYS 120 HG3 -0.04 0.03 0.03 -0.04 1.46 1.44 2nnqA1 LYS 120 HD2 -0.03 -0.01 0.06 -0.04 1.69 1.66 2nnqA1 LYS 120 HD3 -0.06 -0.01 0.06 -0.04 1.68 1.63 2nnqA1 LYS 120 HE2 -0.06 -0.01 0.03 -0.04 2.99 2.91 2nnqA1 LYS 120 HE3 -0.09 0.01 0.04 -0.04 2.99 2.90 2nnqA1 GLY 121 H 0.03 0.02 -0.34 -0.55 8.43 7.60 2nnqA1 GLY 121 HA2 0.02 -0.03 0.26 -0.51 4.01 3.75 2nnqA1 GLY 121 HA3 0.01 0.18 0.58 -0.51 4.01 4.27 2nnqA1 VAL 122 H 0.05 0.64 -0.26 -0.55 8.24 8.12 2nnqA1 VAL 122 HA 0.05 0.11 0.79 -0.75 4.13 4.33 2nnqA1 VAL 122 HB 0.07 0.09 0.12 -0.04 2.12 2.37 2nnqA1 VAL 122 HG13 0.08 -0.02 -0.33 -0.04 0.97 0.67 2nnqA1 VAL 122 HG23 0.02 0.03 -0.07 -0.04 0.95 0.88 2nnqA1 THR 123 H 0.05 0.20 0.19 -0.55 8.28 8.17 2nnqA1 THR 123 HA 0.05 0.39 1.17 -0.75 4.39 5.24 2nnqA1 THR 123 HB 0.02 -0.04 0.04 -0.04 4.32 4.31 2nnqA1 THR 123 HG23 -0.00 -0.00 -0.23 -0.04 1.22 0.94 2nnqA1 SER 124 H -0.08 0.67 0.37 -0.55 8.46 8.88 2nnqA1 SER 124 HA 0.05 0.25 0.96 -0.75 4.49 5.00 2nnqA1 SER 124 HB2 0.12 0.03 -0.15 -0.04 3.95 3.91 2nnqA1 SER 124 HB3 -0.07 -0.05 0.11 -0.04 3.93 3.88 2nnqA1 THR 125 H 0.02 0.31 0.25 -0.55 8.28 8.31 2nnqA1 THR 125 HA -0.01 0.36 1.15 -0.75 4.39 5.13 2nnqA1 THR 125 HB -0.00 -0.07 0.12 -0.04 4.32 4.32 2nnqA1 THR 125 HG23 -0.01 0.00 -0.19 -0.04 1.22 0.98 2nnqA1 ARG 126 H -0.01 0.85 0.37 -0.55 8.46 9.12 2nnqA1 ARG 126 HA -0.09 0.21 1.11 -0.75 4.34 4.82 2nnqA1 ARG 126 HB2 0.06 -0.04 0.16 -0.04 1.90 2.03 2nnqA1 ARG 126 HB3 -0.13 0.08 0.07 -0.04 1.80 1.77 2nnqA1 ARG 126 HG2 -0.06 -0.11 -0.34 -0.04 1.67 1.11 2nnqA1 ARG 126 HG3 -0.15 -0.01 -0.08 -0.04 1.67 1.39 2nnqA1 ARG 126 HD2 -0.24 0.03 0.07 -0.04 3.22 3.05 2nnqA1 ARG 126 HD3 -0.52 -0.10 -0.09 -0.04 3.22 2.47 2nnqA1 VAL 127 H -0.11 0.58 0.32 -0.55 8.24 8.47 2nnqA1 VAL 127 HA 0.03 0.22 1.12 -0.75 4.13 4.74 2nnqA1 VAL 127 HB -0.04 -0.08 0.13 -0.04 2.12 2.08 2nnqA1 VAL 127 HG13 0.02 0.01 -0.12 -0.04 0.97 0.85 2nnqA1 VAL 127 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.74 2nnqA1 TYR 128 H 0.17 0.71 0.41 -0.55 8.29 9.03 2nnqA1 TYR 128 HA 0.09 0.23 1.07 -0.75 4.56 5.20 2nnqA1 TYR 128 HB2 -0.09 0.06 0.12 -0.04 3.06 3.10 2nnqA1 TYR 128 HB3 0.28 -0.02 -0.06 -0.04 2.98 3.14 2nnqA1 TYR 128 HD2 0.05 0.00 -0.43 -0.04 7.15 6.73 2nnqA1 TYR 128 HE2 -0.02 0.06 -0.26 -0.04 6.85 6.58 2nnqA1 GLU 129 H 0.29 0.63 0.39 -0.55 8.60 9.36 2nnqA1 GLU 129 HA 0.50 0.23 0.91 -0.75 4.29 5.18 2nnqA1 GLU 129 HB2 0.11 0.02 0.05 -0.04 2.09 2.23 2nnqA1 GLU 129 HB3 0.12 0.04 0.16 -0.04 1.99 2.27 2nnqA1 GLU 129 HG2 0.14 0.07 -0.03 -0.04 2.34 2.49 2nnqA1 GLU 129 HG3 0.11 -0.11 -0.39 -0.04 2.34 1.90 2nnqA1 ARG 130 H 0.02 0.19 0.23 -0.55 8.46 8.35 2nnqA1 ARG 130 HA -0.62 0.18 0.61 -0.75 4.34 3.76 2nnqA1 ARG 130 HB2 -0.19 -0.06 0.20 -0.04 1.90 1.81 2nnqA1 ARG 130 HB3 -0.35 0.09 0.10 -0.04 1.80 1.60 2nnqA1 ARG 130 HG2 -1.60 0.03 0.03 -0.04 1.67 0.10 2nnqA1 ARG 130 HG3 -0.38 0.03 0.12 -0.04 1.67 1.39 2nnqA1 ARG 130 HD2 -0.22 -0.05 0.06 -0.04 3.22 2.97 2nnqA1 ARG 130 HD3 -0.42 -0.01 0.07 -0.04 3.22 2.81 2nnqA1 ALA 131 H -0.22 0.44 0.23 -0.55 8.40 8.30 2nnqA1 ALA 131 HA -0.03 0.12 0.29 -0.75 4.34 3.97 2nnqA1 ALA 131 HB3 -0.04 -0.00 -0.00 -0.04 1.41 1.32