============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 13 1.040 40.712 -1.879 37.336 -99.200 -91.000 TRP6 13 1.020 42.593 -0.991 36.207 -99.200 -91.000 PHE 17 1.000 36.413 1.302 29.742 -99.200 -91.000 PHE 22 1.000 49.110 4.266 28.562 -99.200 -91.000 HIS 29 0.900 49.962 -0.047 31.351 -99.200 -91.000 HIS 30 0.900 53.512 1.414 39.366 -99.200 -91.000 HIS 37 0.900 40.725 13.661 49.982 -99.200 -91.000 PHE 44 1.000 53.047 15.891 50.314 -99.200 -91.000 PHE 46 1.000 53.065 8.005 41.971 -99.200 -91.000 TYR 55 0.840 56.414 6.072 37.104 -99.200 -91.000 HIS 67 0.900 40.659 17.904 47.749 -99.200 -91.000 TYR 96 0.840 32.381 23.193 38.026 -99.200 -91.000 HIS 130 0.900 61.382 14.092 22.415 -99.200 -91.000 HIS 135 0.900 54.405 10.288 14.955 -99.200 -91.000 TRP 141 1.040 43.904 2.736 18.364 -99.200 -91.000 TRP6 141 1.020 42.619 4.636 18.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7aD1 GLY 7 HA2 -0.03 -0.11 0.18 -0.51 4.01 3.54 1d7aD1 GLY 7 HA3 -0.03 0.01 0.10 -0.51 4.01 3.59 1d7aD1 ALA 8 H -0.00 0.05 0.00 -0.55 8.40 7.90 1d7aD1 ALA 8 HA 0.02 0.11 0.39 -0.75 4.34 4.10 1d7aD1 ALA 8 HB3 0.12 -0.01 -0.10 -0.04 1.41 1.38 1d7aD1 ARG 9 H 0.01 0.23 0.26 -0.55 8.46 8.41 1d7aD1 ARG 9 HA 0.10 0.39 0.81 -0.75 4.34 4.88 1d7aD1 ARG 9 HB2 -0.00 -0.03 0.11 -0.04 1.90 1.94 1d7aD1 ARG 9 HB3 0.03 -0.09 0.18 -0.04 1.80 1.88 1d7aD1 ARG 9 HG2 0.00 0.11 -0.03 -0.04 1.67 1.71 1d7aD1 ARG 9 HG3 0.00 0.20 0.02 -0.04 1.67 1.84 1d7aD1 ARG 9 HD2 0.01 -0.06 0.04 -0.04 3.22 3.17 1d7aD1 ARG 9 HD3 0.01 -0.03 0.04 -0.04 3.22 3.19 1d7aD1 VAL 10 H 0.03 0.20 0.04 -0.55 8.24 7.96 1d7aD1 VAL 10 HA 0.01 0.32 1.06 -0.75 4.13 4.77 1d7aD1 VAL 10 HB -0.07 0.02 -0.14 -0.04 2.12 1.89 1d7aD1 VAL 10 HG13 -0.59 -0.02 -0.03 -0.04 0.97 0.29 1d7aD1 VAL 10 HG23 0.09 0.00 -0.22 -0.04 0.95 0.78 1d7aD1 ALA 11 H -0.15 0.56 0.33 -0.55 8.40 8.60 1d7aD1 ALA 11 HA -0.09 0.11 1.03 -0.75 4.34 4.63 1d7aD1 ALA 11 HB3 -0.58 0.01 -0.02 -0.04 1.41 0.78 1d7aD1 ILE 12 H 0.03 0.84 0.32 -0.55 8.25 8.90 1d7aD1 ILE 12 HA 0.06 0.25 1.09 -0.75 4.18 4.83 1d7aD1 ILE 12 HB 0.15 -0.03 0.26 -0.04 1.89 2.23 1d7aD1 ILE 12 HG12 0.19 0.03 -0.14 -0.04 1.49 1.53 1d7aD1 ILE 12 HG13 0.21 0.02 -0.23 -0.04 1.21 1.17 1d7aD1 ILE 12 HG23 0.13 -0.02 -0.10 -0.04 0.93 0.89 1d7aD1 ILE 12 HD13 0.20 -0.02 -0.18 -0.04 0.88 0.84 1d7aD1 VAL 13 H -0.01 0.65 0.22 -0.55 8.24 8.56 1d7aD1 VAL 13 HA -0.11 0.42 1.02 -0.75 4.13 4.71 1d7aD1 VAL 13 HB -0.23 -0.05 0.08 -0.04 2.12 1.88 1d7aD1 VAL 13 HG13 -0.59 -0.01 -0.27 -0.04 0.97 0.05 1d7aD1 VAL 13 HG23 -0.07 0.01 -0.06 -0.04 0.95 0.79 1d7aD1 GLY 15 HA2 -0.03 0.12 0.30 -0.51 4.01 3.90 1d7aD1 GLY 15 HA3 -0.01 -0.11 0.30 -0.51 4.01 3.68 1d7aD1 SER 16 H 0.02 0.30 0.18 -0.55 8.46 8.42 1d7aD1 SER 16 HA 0.01 0.23 0.87 -0.75 4.49 4.84 1d7aD1 SER 16 HB2 0.03 -0.10 -0.03 -0.04 3.95 3.81 1d7aD1 SER 16 HB3 0.02 -0.03 0.12 -0.04 3.93 4.00 1d7aD1 LYS 17 H 0.01 0.24 0.17 -0.55 8.42 8.28 1d7aD1 LYS 17 HA 0.03 0.17 0.43 -0.75 4.32 4.19 1d7aD1 LYS 17 HB2 -0.00 0.06 0.10 -0.04 1.87 1.99 1d7aD1 LYS 17 HB3 -0.03 0.06 0.11 -0.04 1.79 1.89 1d7aD1 LYS 17 HG2 0.00 -0.06 0.13 -0.04 1.46 1.49 1d7aD1 LYS 17 HG3 0.02 0.01 -0.05 -0.04 1.46 1.39 1d7aD1 LYS 17 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 1d7aD1 LYS 17 HD3 -0.03 0.03 0.03 -0.04 1.68 1.68 1d7aD1 LYS 17 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1d7aD1 LYS 17 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1d7aD1 SER 18 H 0.05 0.02 -0.33 -0.55 8.46 7.65 1d7aD1 SER 18 HA 0.08 0.18 0.51 -0.75 4.49 4.50 1d7aD1 SER 18 HB2 0.04 0.05 0.08 -0.04 3.95 4.09 1d7aD1 SER 18 HB3 0.03 0.02 0.05 -0.04 3.93 3.99 1d7aD1 ASP 19 H 0.09 0.43 -0.43 -0.55 8.40 7.94 1d7aD1 ASP 19 HA 0.05 0.08 0.56 -0.75 4.63 4.57 1d7aD1 ASP 19 HB2 0.08 0.25 0.05 -0.04 2.71 3.05 1d7aD1 ASP 19 HB3 0.06 0.02 -0.01 -0.04 2.70 2.73 1d7aD1 TRP 20 H 0.27 0.26 -0.42 -0.55 7.97 7.52 1d7aD1 TRP 20 HA -0.01 0.10 0.32 -0.75 4.62 4.28 1d7aD1 TRP 20 HB2 -0.02 -0.03 0.11 -0.04 3.23 3.25 1d7aD1 TRP 20 HB3 -0.02 0.09 0.10 -0.04 3.23 3.36 1d7aD1 TRP 20 HD1 -0.03 -0.02 -0.09 -0.04 7.22 7.05 1d7aD1 TRP 20 HE1 -0.05 -0.00 -0.04 -0.04 10.20 10.08 1d7aD1 TRP 20 HE3 -0.03 -0.02 -0.00 -0.04 7.59 7.49 1d7aD1 TRP 20 HZ2 -0.03 0.02 0.00 -0.04 7.44 7.38 1d7aD1 TRP 20 HZ3 -0.02 0.00 -0.01 -0.04 7.13 7.06 1d7aD1 TRP 20 HH2 0.01 -0.01 0.01 -0.04 7.19 7.16 1d7aD1 ALA 21 H 0.07 0.13 -0.45 -0.55 8.40 7.61 1d7aD1 ALA 21 HA -0.17 0.07 0.28 -0.75 4.34 3.76 1d7aD1 ALA 21 HB3 0.02 -0.00 0.01 -0.04 1.41 1.40 1d7aD1 THR 22 H -0.03 0.37 -0.58 -0.55 8.28 7.49 1d7aD1 THR 22 HA 0.09 0.09 0.62 -0.75 4.39 4.45 1d7aD1 THR 22 HB 0.00 0.21 0.08 -0.04 4.32 4.57 1d7aD1 THR 22 HG23 -0.02 -0.05 -0.15 -0.04 1.22 0.95 1d7aD1 GLN 24 HA -1.49 -0.09 0.31 -0.75 4.36 2.33 1d7aD1 GLN 24 HB2 -1.04 -0.06 0.02 -0.04 2.15 1.02 1d7aD1 GLN 24 HB3 -2.14 0.18 0.06 -0.04 2.02 0.07 1d7aD1 GLN 24 HG2 -0.81 0.10 -0.42 -0.04 2.40 1.24 1d7aD1 GLN 24 HG3 -1.23 -0.06 -0.42 -0.04 2.39 0.64 1d7aD1 GLN 24 HE21 -0.24 -0.06 -0.03 -0.04 6.97 6.60 1d7aD1 GLN 24 HE22 -0.40 0.12 -0.02 -0.04 7.69 7.35 1d7aD1 PHE 25 H -0.19 0.59 0.90 -0.55 8.34 9.09 1d7aD1 PHE 25 HA -0.19 0.07 0.59 -0.75 4.62 4.34 1d7aD1 PHE 25 HB2 -0.17 0.12 0.22 -0.04 3.15 3.28 1d7aD1 PHE 25 HB3 -0.13 -0.04 0.11 -0.04 3.06 2.95 1d7aD1 PHE 25 HD2 -0.14 0.13 0.05 -0.04 7.28 7.28 1d7aD1 PHE 25 HE2 -0.10 0.10 0.04 -0.04 7.38 7.38 1d7aD1 PHE 25 HZ -0.08 -0.03 -0.00 -0.04 7.32 7.17 1d7aD1 ALA 26 H -0.15 0.20 -0.25 -0.55 8.40 7.65 1d7aD1 ALA 26 HA -0.25 0.18 0.41 -0.75 4.34 3.93 1d7aD1 ALA 26 HB3 -0.12 0.01 -0.03 -0.04 1.41 1.23 1d7aD1 ALA 27 H -0.18 0.11 -0.25 -0.55 8.40 7.53 1d7aD1 ALA 27 HA -0.21 0.08 0.31 -0.75 4.34 3.76 1d7aD1 ALA 27 HB3 0.15 0.05 0.03 -0.04 1.41 1.61 1d7aD1 GLU 28 H -0.19 0.39 -0.29 -0.55 8.60 7.96 1d7aD1 GLU 28 HA -0.04 0.03 0.40 -0.75 4.29 3.92 1d7aD1 GLU 28 HB2 -0.19 0.06 0.10 -0.04 2.09 2.02 1d7aD1 GLU 28 HB3 -0.11 0.08 0.09 -0.04 1.99 2.00 1d7aD1 GLU 28 HG2 -0.00 -0.00 -0.21 -0.04 2.34 2.08 1d7aD1 GLU 28 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.28 1d7aD1 ILE 29 H -0.24 0.32 -0.48 -0.55 8.25 7.30 1d7aD1 ILE 29 HA -0.22 0.04 0.45 -0.75 4.18 3.69 1d7aD1 ILE 29 HB -0.55 0.20 0.15 -0.04 1.89 1.65 1d7aD1 ILE 29 HG12 -0.18 0.17 0.13 -0.04 1.49 1.56 1d7aD1 ILE 29 HG13 -0.29 0.06 0.13 -0.04 1.21 1.07 1d7aD1 ILE 29 HG23 -0.52 -0.02 -0.22 -0.04 0.93 0.14 1d7aD1 ILE 29 HD13 -0.30 -0.02 -0.01 -0.04 0.88 0.51 1d7aD1 PHE 30 H -0.33 0.31 -0.18 -0.55 8.34 7.59 1d7aD1 PHE 30 HA -0.09 0.04 0.40 -0.75 4.62 4.22 1d7aD1 PHE 30 HB2 -0.45 0.06 0.10 -0.04 3.15 2.82 1d7aD1 PHE 30 HB3 0.02 0.24 0.02 -0.04 3.06 3.30 1d7aD1 PHE 30 HD2 -0.33 -0.04 -0.13 -0.04 7.28 6.74 1d7aD1 PHE 30 HE2 -0.07 -0.00 -0.13 -0.04 7.38 7.13 1d7aD1 PHE 30 HZ -0.04 -0.01 -0.08 -0.04 7.32 7.14 1d7aD1 GLU 31 H 0.07 0.45 -0.23 -0.55 8.60 8.34 1d7aD1 GLU 31 HA 0.15 0.03 0.40 -0.75 4.29 4.12 1d7aD1 GLU 31 HB2 0.05 0.12 0.15 -0.04 2.09 2.38 1d7aD1 GLU 31 HB3 0.08 -0.03 -0.02 -0.04 1.99 1.97 1d7aD1 GLU 31 HG2 0.14 -0.04 0.01 -0.04 2.34 2.41 1d7aD1 GLU 31 HG3 0.20 0.10 0.01 -0.04 2.34 2.61 1d7aD1 ILE 32 H 0.02 0.39 -0.20 -0.55 8.25 7.91 1d7aD1 ILE 32 HA 0.07 0.03 0.41 -0.75 4.18 3.93 1d7aD1 ILE 32 HB -0.05 0.10 0.12 -0.04 1.89 2.02 1d7aD1 ILE 32 HG12 0.09 -0.06 0.03 -0.04 1.49 1.50 1d7aD1 ILE 32 HG13 0.04 0.15 0.13 -0.04 1.21 1.49 1d7aD1 ILE 32 HG23 0.21 -0.02 -0.09 -0.04 0.93 0.99 1d7aD1 ILE 32 HD13 0.14 -0.04 -0.03 -0.04 0.88 0.92 1d7aD1 LEU 33 H -0.01 0.46 -0.19 -0.55 8.37 8.09 1d7aD1 LEU 33 HA 0.02 0.08 0.57 -0.75 4.35 4.26 1d7aD1 LEU 33 HB2 0.04 0.02 -0.03 -0.04 1.64 1.64 1d7aD1 LEU 33 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 1d7aD1 LEU 33 HG -0.32 0.10 -0.01 -0.04 1.64 1.37 1d7aD1 LEU 33 HD13 -0.24 -0.03 -0.10 -0.04 0.93 0.53 1d7aD1 LEU 33 HD23 -0.19 -0.01 -0.13 -0.04 0.89 0.52 1d7aD1 ASN 34 H 0.08 0.18 -0.69 -0.55 8.53 7.55 1d7aD1 ASN 34 HA 0.08 0.03 0.28 -0.75 4.76 4.40 1d7aD1 ASN 34 HB2 0.05 0.02 -0.11 -0.04 2.88 2.80 1d7aD1 ASN 34 HB3 0.05 0.10 -0.17 -0.04 2.79 2.72 1d7aD1 ASN 34 HD21 0.03 -0.06 0.01 -0.04 7.03 6.97 1d7aD1 ASN 34 HD22 0.04 -0.02 0.00 -0.04 7.74 7.72 1d7aD1 VAL 35 H 0.14 0.58 0.02 -0.55 8.24 8.43 1d7aD1 VAL 35 HA 0.01 0.21 0.88 -0.75 4.13 4.48 1d7aD1 VAL 35 HB 0.03 -0.11 0.04 -0.04 2.12 2.03 1d7aD1 VAL 35 HG13 -0.27 0.02 -0.14 -0.04 0.97 0.53 1d7aD1 VAL 35 HG23 0.09 -0.00 -0.21 -0.04 0.95 0.78 1d7aD1 PRO 36 HA -0.04 0.01 0.46 -0.51 4.44 4.35 1d7aD1 PRO 36 HB2 -0.02 -0.00 -0.08 -0.04 2.28 2.14 1d7aD1 PRO 36 HB3 -0.02 -0.00 -0.04 -0.04 2.02 1.91 1d7aD1 PRO 36 HG2 -0.01 0.14 -0.00 -0.04 2.03 2.12 1d7aD1 PRO 36 HG3 -0.00 0.01 -0.03 -0.04 2.03 1.96 1d7aD1 PRO 36 HD2 -0.02 0.08 0.21 -0.04 3.68 3.91 1d7aD1 PRO 36 HD3 0.00 0.28 0.18 -0.04 3.65 4.08 1d7aD1 HIS 37 H -0.34 0.21 0.23 -0.55 8.41 7.96 1d7aD1 HIS 37 HA -0.05 0.20 0.86 -0.75 4.63 4.88 1d7aD1 HIS 37 HB2 -0.05 0.03 -0.03 -0.04 3.26 3.17 1d7aD1 HIS 37 HB3 -0.47 0.05 -0.25 -0.04 3.20 2.49 1d7aD1 HIS 37 HD2 0.14 -0.02 -0.34 -0.04 6.97 6.71 1d7aD1 HIS 37 HE1 0.14 -0.00 -0.07 -0.04 7.75 7.77 1d7aD1 HIS 38 H 0.17 0.54 0.37 -0.55 8.41 8.95 1d7aD1 HIS 38 HA 0.01 0.12 0.86 -0.75 4.63 4.87 1d7aD1 HIS 38 HB2 0.18 0.04 -0.02 -0.04 3.26 3.43 1d7aD1 HIS 38 HB3 0.02 0.00 0.13 -0.04 3.20 3.31 1d7aD1 HIS 38 HD2 0.16 -0.03 -0.19 -0.04 6.97 6.87 1d7aD1 HIS 38 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.70 1d7aD1 VAL 39 H -0.27 0.23 0.19 -0.55 8.24 7.84 1d7aD1 VAL 39 HA -0.09 0.34 1.08 -0.75 4.13 4.71 1d7aD1 VAL 39 HB -0.16 -0.04 0.11 -0.04 2.12 2.00 1d7aD1 VAL 39 HG13 -0.19 -0.00 -0.08 -0.04 0.97 0.67 1d7aD1 VAL 39 HG23 0.28 0.01 -0.15 -0.04 0.95 1.04 1d7aD1 GLU 40 H -0.19 0.67 0.31 -0.55 8.60 8.85 1d7aD1 GLU 40 HA -0.22 0.07 0.66 -0.75 4.29 4.05 1d7aD1 GLU 40 HB2 -0.38 0.08 -0.34 -0.04 2.09 1.40 1d7aD1 GLU 40 HB3 -0.25 0.00 -0.18 -0.04 1.99 1.52 1d7aD1 GLU 40 HG2 -0.14 0.01 -0.37 -0.04 2.34 1.81 1d7aD1 GLU 40 HG3 -0.09 -0.09 0.06 -0.04 2.34 2.19 1d7aD1 VAL 41 H -0.12 0.19 0.09 -0.55 8.24 7.85 1d7aD1 VAL 41 HA -0.08 0.15 0.78 -0.75 4.13 4.23 1d7aD1 VAL 41 HB -0.07 0.01 0.12 -0.04 2.12 2.14 1d7aD1 VAL 41 HG13 -0.04 -0.03 -0.31 -0.04 0.97 0.55 1d7aD1 VAL 41 HG23 -0.08 0.01 -0.15 -0.04 0.95 0.68 1d7aD1 VAL 42 H -0.10 0.30 0.11 -0.55 8.24 7.99 1d7aD1 VAL 42 HA -0.07 0.12 0.76 -0.75 4.13 4.18 1d7aD1 VAL 42 HB -0.20 0.01 0.05 -0.04 2.12 1.93 1d7aD1 VAL 42 HG13 -0.06 0.00 -0.25 -0.04 0.97 0.63 1d7aD1 VAL 42 HG23 -0.37 0.01 -0.31 -0.04 0.95 0.23 1d7aD1 SER 43 H -0.03 0.17 0.07 -0.55 8.46 8.12 1d7aD1 SER 43 HA -0.05 0.19 0.97 -0.75 4.49 4.85 1d7aD1 SER 43 HB2 -0.01 0.35 0.12 -0.04 3.95 4.37 1d7aD1 SER 43 HB3 -0.01 0.01 0.14 -0.04 3.93 4.02 1d7aD1 ALA 44 H -0.14 0.19 0.18 -0.55 8.40 8.08 1d7aD1 ALA 44 HA -0.07 0.18 0.28 -0.75 4.34 3.98 1d7aD1 ALA 44 HB3 -0.28 0.03 -0.00 -0.04 1.41 1.12 1d7aD1 HIS 45 H -0.15 -0.06 -0.12 -0.55 8.41 7.54 1d7aD1 HIS 45 HA 0.00 0.28 0.82 -0.75 4.63 4.98 1d7aD1 HIS 45 HB2 -0.03 -0.05 0.06 -0.04 3.26 3.20 1d7aD1 HIS 45 HB3 -0.02 0.06 0.04 -0.04 3.20 3.24 1d7aD1 HIS 45 HD2 0.05 0.10 -0.10 -0.04 6.97 6.97 1d7aD1 HIS 45 HE1 -0.40 0.28 0.14 -0.04 7.75 7.72 1d7aD1 ARG 46 H 0.04 -0.08 -0.07 -0.55 8.46 7.79 1d7aD1 ARG 46 HA 0.03 0.22 0.77 -0.75 4.34 4.60 1d7aD1 ARG 46 HB2 0.01 -0.05 0.08 -0.04 1.90 1.90 1d7aD1 ARG 46 HB3 0.01 0.04 0.04 -0.04 1.80 1.86 1d7aD1 ARG 46 HG2 0.02 0.07 0.01 -0.04 1.67 1.73 1d7aD1 ARG 46 HG3 0.05 -0.10 -0.04 -0.04 1.67 1.54 1d7aD1 ARG 46 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 1d7aD1 ARG 46 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1d7aD1 THR 47 H -0.01 0.23 -0.19 -0.55 8.28 7.77 1d7aD1 THR 47 HA -0.00 0.21 0.79 -0.75 4.39 4.63 1d7aD1 THR 47 HB 0.00 -0.08 0.19 -0.04 4.32 4.39 1d7aD1 THR 47 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.06 1d7aD1 PRO 48 HA -0.04 0.14 0.43 -0.51 4.44 4.47 1d7aD1 PRO 48 HB2 -0.17 0.02 -0.01 -0.04 2.28 2.08 1d7aD1 PRO 48 HB3 -0.05 0.24 0.11 -0.04 2.02 2.28 1d7aD1 PRO 48 HG2 -0.07 -0.07 0.01 -0.04 2.03 1.86 1d7aD1 PRO 48 HG3 -0.04 0.10 -0.01 -0.04 2.03 2.04 1d7aD1 PRO 48 HD2 -0.01 0.16 -0.21 -0.04 3.68 3.58 1d7aD1 PRO 48 HD3 -0.00 0.20 -0.50 -0.04 3.65 3.31 1d7aD1 ASP 49 H -0.04 0.12 -0.22 -0.55 8.40 7.72 1d7aD1 ASP 49 HA -0.09 0.15 0.50 -0.75 4.63 4.44 1d7aD1 ASP 49 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.70 1d7aD1 ASP 49 HB3 0.01 0.04 -0.01 -0.04 2.70 2.69 1d7aD1 LYS 50 H 0.03 0.12 -0.16 -0.55 8.42 7.85 1d7aD1 LYS 50 HA 0.09 0.06 0.42 -0.75 4.32 4.14 1d7aD1 LYS 50 HB2 0.04 -0.02 0.11 -0.04 1.87 1.95 1d7aD1 LYS 50 HB3 0.03 0.11 0.10 -0.04 1.79 1.99 1d7aD1 LYS 50 HG2 0.08 0.01 -0.12 -0.04 1.46 1.39 1d7aD1 LYS 50 HG3 0.08 -0.00 0.04 -0.04 1.46 1.54 1d7aD1 LYS 50 HD2 0.02 -0.02 0.04 -0.04 1.69 1.68 1d7aD1 LYS 50 HD3 0.00 -0.00 0.05 -0.04 1.68 1.69 1d7aD1 LYS 50 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1d7aD1 LYS 50 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 1d7aD1 LEU 51 H 0.08 0.33 -0.35 -0.55 8.37 7.88 1d7aD1 LEU 51 HA 0.16 0.01 0.31 -0.75 4.35 4.08 1d7aD1 LEU 51 HB2 0.07 0.00 -0.07 -0.04 1.64 1.60 1d7aD1 LEU 51 HB3 0.19 0.18 0.04 -0.04 1.64 2.01 1d7aD1 LEU 51 HG 0.11 -0.04 -0.06 -0.04 1.64 1.61 1d7aD1 LEU 51 HD13 0.07 0.00 -0.09 -0.04 0.93 0.87 1d7aD1 LEU 51 HD23 0.27 0.04 -0.18 -0.04 0.89 0.98 1d7aD1 PHE 52 H 0.32 0.30 -0.30 -0.55 8.34 8.11 1d7aD1 PHE 52 HA 0.06 0.10 0.45 -0.75 4.62 4.48 1d7aD1 PHE 52 HB2 0.04 0.08 0.21 -0.04 3.15 3.44 1d7aD1 PHE 52 HB3 0.03 -0.03 -0.02 -0.04 3.06 3.00 1d7aD1 PHE 52 HD2 0.03 -0.06 -0.08 -0.04 7.28 7.14 1d7aD1 PHE 52 HE2 0.02 -0.00 -0.05 -0.04 7.38 7.31 1d7aD1 PHE 52 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.24 1d7aD1 SER 53 H 0.21 0.44 -0.04 -0.55 8.46 8.52 1d7aD1 SER 53 HA 0.09 0.04 0.41 -0.75 4.49 4.28 1d7aD1 SER 53 HB2 0.08 -0.02 0.02 -0.04 3.95 3.99 1d7aD1 SER 53 HB3 0.10 -0.01 0.08 -0.04 3.93 4.06 1d7aD1 PHE 54 H 0.27 0.61 -0.19 -0.55 8.34 8.47 1d7aD1 PHE 54 HA 0.07 -0.01 0.27 -0.75 4.62 4.20 1d7aD1 PHE 54 HB2 0.08 -0.06 0.02 -0.04 3.15 3.15 1d7aD1 PHE 54 HB3 0.08 0.12 0.09 -0.04 3.06 3.30 1d7aD1 PHE 54 HD2 0.10 0.03 -0.16 -0.04 7.28 7.21 1d7aD1 PHE 54 HE2 0.11 0.01 -0.17 -0.04 7.38 7.28 1d7aD1 PHE 54 HZ -0.09 -0.02 -0.17 -0.04 7.32 6.99 1d7aD1 ALA 55 H 0.20 0.51 -0.18 -0.55 8.40 8.37 1d7aD1 ALA 55 HA -0.14 -0.00 0.41 -0.75 4.34 3.86 1d7aD1 ALA 55 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1d7aD1 GLU 56 H -0.03 0.62 -0.06 -0.55 8.60 8.58 1d7aD1 GLU 56 HA -0.08 0.14 0.44 -0.75 4.29 4.03 1d7aD1 GLU 56 HB2 -0.01 0.03 0.17 -0.04 2.09 2.23 1d7aD1 GLU 56 HB3 -0.04 -0.10 0.07 -0.04 1.99 1.88 1d7aD1 GLU 56 HG2 -0.10 -0.01 0.09 -0.04 2.34 2.28 1d7aD1 GLU 56 HG3 -0.11 0.17 0.16 -0.04 2.34 2.52 1d7aD1 SER 57 H -0.09 0.50 -0.31 -0.55 8.46 8.02 1d7aD1 SER 57 HA -0.08 0.09 0.78 -0.75 4.49 4.52 1d7aD1 SER 57 HB2 -0.08 -0.10 0.13 -0.04 3.95 3.86 1d7aD1 SER 57 HB3 -0.04 -0.04 0.03 -0.04 3.93 3.84 1d7aD1 ALA 58 H -0.18 0.50 -0.36 -0.55 8.40 7.81 1d7aD1 ALA 58 HA -0.13 0.01 0.34 -0.75 4.34 3.80 1d7aD1 ALA 58 HB3 -0.16 0.03 0.04 -0.04 1.41 1.28 1d7aD1 GLU 59 H -0.08 0.20 -0.15 -0.55 8.60 8.02 1d7aD1 GLU 59 HA -0.06 0.25 0.50 -0.75 4.29 4.22 1d7aD1 GLU 59 HB2 -0.06 -0.00 0.10 -0.04 2.09 2.09 1d7aD1 GLU 59 HB3 -0.05 0.01 -0.04 -0.04 1.99 1.86 1d7aD1 GLU 59 HG2 -0.03 0.12 0.01 -0.04 2.34 2.39 1d7aD1 GLU 59 HG3 -0.04 -0.04 0.04 -0.04 2.34 2.27 1d7aD1 GLU 60 H -0.10 0.12 -0.14 -0.55 8.60 7.94 1d7aD1 GLU 60 HA -0.09 0.06 0.45 -0.75 4.29 3.96 1d7aD1 GLU 60 HB2 -0.09 0.09 0.09 -0.04 2.09 2.13 1d7aD1 GLU 60 HB3 -0.08 -0.03 0.05 -0.04 1.99 1.89 1d7aD1 GLU 60 HG2 -0.05 -0.03 0.04 -0.04 2.34 2.26 1d7aD1 GLU 60 HG3 -0.06 -0.02 0.04 -0.04 2.34 2.26 1d7aD1 ASN 61 H -0.21 0.50 -0.26 -0.55 8.53 8.02 1d7aD1 ASN 61 HA -0.24 0.01 0.43 -0.75 4.76 4.20 1d7aD1 ASN 61 HB2 -0.50 0.09 0.05 -0.04 2.88 2.48 1d7aD1 ASN 61 HB3 -0.66 -0.06 0.08 -0.04 2.79 2.11 1d7aD1 ASN 61 HD21 -0.07 -0.09 -0.07 -0.04 7.03 6.77 1d7aD1 ASN 61 HD22 -0.08 -0.01 -0.10 -0.04 7.74 7.50 1d7aD1 GLY 62 H -0.21 0.31 -0.92 -0.55 8.43 7.05 1d7aD1 GLY 62 HA2 -0.13 0.02 0.24 -0.51 4.01 3.63 1d7aD1 GLY 62 HA3 -0.19 0.04 0.42 -0.51 4.01 3.76 1d7aD1 TYR 63 H -0.29 0.39 -0.09 -0.55 8.29 7.75 1d7aD1 TYR 63 HA -0.02 0.10 0.42 -0.75 4.56 4.30 1d7aD1 TYR 63 HB2 -0.06 -0.00 -0.07 -0.04 3.06 2.89 1d7aD1 TYR 63 HB3 0.01 -0.05 -0.12 -0.04 2.98 2.77 1d7aD1 TYR 63 HD2 -0.09 -0.01 -0.29 -0.04 7.15 6.72 1d7aD1 TYR 63 HE2 -0.02 -0.05 -0.17 -0.04 6.85 6.57 1d7aD1 GLN 64 H 0.12 0.80 0.43 -0.55 8.47 9.28 1d7aD1 GLN 64 HA 0.03 0.14 0.92 -0.75 4.36 4.70 1d7aD1 GLN 64 HB2 0.03 0.02 0.11 -0.04 2.15 2.26 1d7aD1 GLN 64 HB3 0.02 -0.06 0.14 -0.04 2.02 2.07 1d7aD1 GLN 64 HG2 -0.01 0.01 -0.13 -0.04 2.40 2.23 1d7aD1 GLN 64 HG3 0.02 0.17 -0.11 -0.04 2.39 2.42 1d7aD1 GLN 64 HE21 -0.04 -0.06 0.01 -0.04 6.97 6.84 1d7aD1 GLN 64 HE22 -0.04 0.03 -0.03 -0.04 7.69 7.61 1d7aD1 VAL 65 H 0.08 0.24 0.26 -0.55 8.24 8.27 1d7aD1 VAL 65 HA 0.05 0.28 0.59 -0.75 4.13 4.29 1d7aD1 VAL 65 HB 0.06 -0.10 0.03 -0.04 2.12 2.06 1d7aD1 VAL 65 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.86 1d7aD1 VAL 65 HG23 0.05 0.00 -0.18 -0.04 0.95 0.78 1d7aD1 ILE 66 H 0.05 0.72 0.25 -0.55 8.25 8.72 1d7aD1 ILE 66 HA 0.03 0.16 1.06 -0.75 4.18 4.67 1d7aD1 ILE 66 HB 0.08 0.05 0.02 -0.04 1.89 2.00 1d7aD1 ILE 66 HG12 0.06 -0.03 -0.14 -0.04 1.49 1.33 1d7aD1 ILE 66 HG13 0.06 -0.06 -0.50 -0.04 1.21 0.66 1d7aD1 ILE 66 HG23 0.15 -0.02 -0.24 -0.04 0.93 0.78 1d7aD1 ILE 66 HD13 0.08 0.02 -0.19 -0.04 0.88 0.75 1d7aD1 ILE 67 H 0.06 0.78 0.35 -0.55 8.25 8.89 1d7aD1 ILE 67 HA 0.05 0.29 1.03 -0.75 4.18 4.80 1d7aD1 ILE 67 HB 0.08 -0.05 0.18 -0.04 1.89 2.06 1d7aD1 ILE 67 HG12 0.06 0.06 -0.15 -0.04 1.49 1.42 1d7aD1 ILE 67 HG13 0.11 -0.02 -0.30 -0.04 1.21 0.96 1d7aD1 ILE 67 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.73 1d7aD1 ILE 67 HD13 0.17 -0.02 -0.26 -0.04 0.88 0.73 1d7aD1 ALA 68 H 0.04 0.70 0.27 -0.55 8.40 8.86 1d7aD1 ALA 68 HA 0.02 0.25 1.09 -0.75 4.34 4.94 1d7aD1 ALA 68 HB3 0.03 -0.01 -0.09 -0.04 1.41 1.30 1d7aD1 GLY 69 H 0.02 0.57 0.33 -0.55 8.43 8.80 1d7aD1 GLY 69 HA2 0.02 0.22 1.11 -0.51 4.01 4.85 1d7aD1 GLY 69 HA3 0.02 -0.04 0.38 -0.51 4.01 3.86 1d7aD1 ALA 70 H 0.02 0.55 0.40 -0.55 8.40 8.82 1d7aD1 ALA 70 HA 0.02 0.01 0.54 -0.75 4.34 4.16 1d7aD1 ALA 70 HB3 0.02 0.07 -0.02 -0.04 1.41 1.44 1d7aD1 GLY 71 H 0.02 0.19 0.16 -0.55 8.43 8.25 1d7aD1 GLY 71 HA2 0.01 0.20 1.00 -0.51 4.01 4.71 1d7aD1 GLY 71 HA3 0.01 0.02 0.26 -0.51 4.01 3.79 1d7aD1 GLY 72 H -0.00 0.02 0.13 -0.55 8.43 8.03 1d7aD1 GLY 72 HA2 -0.00 -0.08 0.27 -0.51 4.01 3.69 1d7aD1 GLY 72 HA3 -0.01 0.09 0.45 -0.51 4.01 4.04 1d7aD1 ALA 73 H -0.03 0.13 0.08 -0.55 8.40 8.03 1d7aD1 ALA 73 HA 0.08 0.15 0.48 -0.75 4.34 4.30 1d7aD1 ALA 73 HB3 -0.08 0.01 0.13 -0.04 1.41 1.43 1d7aD1 ALA 74 H 0.09 0.40 -0.11 -0.55 8.40 8.23 1d7aD1 ALA 74 HA 0.05 -0.01 0.48 -0.75 4.34 4.10 1d7aD1 ALA 74 HB3 0.06 0.00 -0.19 -0.04 1.41 1.25 1d7aD1 HIS 75 H 0.05 0.20 0.10 -0.55 8.41 8.21 1d7aD1 HIS 75 HA 0.05 0.25 0.51 -0.75 4.63 4.69 1d7aD1 HIS 75 HB2 -0.11 -0.10 0.00 -0.04 3.26 3.02 1d7aD1 HIS 75 HB3 0.04 0.07 -0.01 -0.04 3.20 3.26 1d7aD1 HIS 75 HD2 0.10 -0.03 -0.81 -0.04 6.97 6.19 1d7aD1 HIS 75 HE1 0.08 -0.02 -0.04 -0.04 7.75 7.72 1d7aD1 LEU 76 H 0.02 -0.07 -0.12 -0.55 8.37 7.65 1d7aD1 LEU 76 HA 0.01 0.03 0.24 -0.75 4.35 3.89 1d7aD1 LEU 76 HB2 -0.04 -0.20 0.11 -0.04 1.64 1.47 1d7aD1 LEU 76 HB3 0.01 0.04 -0.06 -0.04 1.64 1.59 1d7aD1 LEU 76 HG 0.01 0.07 -0.38 -0.04 1.64 1.29 1d7aD1 LEU 76 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1d7aD1 LEU 76 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.67 1d7aD1 PRO 77 HA 0.05 0.03 0.29 -0.51 4.44 4.30 1d7aD1 PRO 77 HB2 0.05 0.08 -0.07 -0.04 2.28 2.30 1d7aD1 PRO 77 HB3 0.04 0.02 -0.09 -0.04 2.02 1.94 1d7aD1 PRO 77 HG2 0.04 -0.00 -0.11 -0.04 2.03 1.92 1d7aD1 PRO 77 HG3 0.03 0.08 -0.18 -0.04 2.03 1.93 1d7aD1 PRO 77 HD2 0.06 0.24 -0.37 -0.04 3.68 3.57 1d7aD1 PRO 77 HD3 0.04 -0.06 -0.20 -0.04 3.65 3.38 1d7aD1 GLY 78 H 0.06 0.13 -0.32 -0.55 8.43 7.75 1d7aD1 GLY 78 HA2 0.03 0.10 0.15 -0.51 4.01 3.78 1d7aD1 GLY 78 HA3 0.03 0.06 0.18 -0.51 4.01 3.77 1d7aD1 ILE 80 HA 0.08 -0.10 0.27 -0.75 4.18 3.68 1d7aD1 ILE 80 HB 0.09 0.15 0.06 -0.04 1.89 2.15 1d7aD1 ILE 80 HG12 0.20 -0.06 0.01 -0.04 1.49 1.59 1d7aD1 ILE 80 HG13 0.10 0.18 0.06 -0.04 1.21 1.51 1d7aD1 ILE 80 HG23 0.15 -0.02 -0.20 -0.04 0.93 0.82 1d7aD1 ILE 80 HD13 0.11 -0.05 -0.14 -0.04 0.88 0.77 1d7aD1 ALA 81 H 0.04 0.56 -0.64 -0.55 8.40 7.82 1d7aD1 ALA 81 HA 0.02 0.04 0.33 -0.75 4.34 3.98 1d7aD1 ALA 81 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1d7aD1 ALA 82 H 0.01 0.30 0.11 -0.55 8.40 8.27 1d7aD1 ALA 82 HA -0.02 0.08 0.55 -0.75 4.34 4.21 1d7aD1 ALA 82 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.36 1d7aD1 LYS 83 H -0.06 0.46 -0.25 -0.55 8.42 8.02 1d7aD1 LYS 83 HA -0.15 0.14 0.84 -0.75 4.32 4.40 1d7aD1 LYS 83 HB2 -0.16 0.10 0.05 -0.04 1.87 1.82 1d7aD1 LYS 83 HB3 -0.26 -0.08 0.10 -0.04 1.79 1.51 1d7aD1 LYS 83 HG2 -0.35 -0.03 -0.24 -0.04 1.46 0.80 1d7aD1 LYS 83 HG3 -0.93 -0.06 -0.05 -0.04 1.46 0.38 1d7aD1 LYS 83 HD2 -0.34 0.11 -0.04 -0.04 1.69 1.38 1d7aD1 LYS 83 HD3 -0.93 -0.06 -0.06 -0.04 1.68 0.58 1d7aD1 LYS 83 HE2 -0.97 -0.07 0.03 -0.04 2.99 1.94 1d7aD1 LYS 83 HE3 -0.35 0.05 0.07 -0.04 2.99 2.72 1d7aD1 THR 84 H -0.04 0.43 -0.17 -0.55 8.28 7.96 1d7aD1 THR 84 HA -0.05 0.06 0.60 -0.75 4.39 4.25 1d7aD1 THR 84 HB -0.05 0.18 -0.18 -0.04 4.32 4.22 1d7aD1 THR 84 HG23 -0.00 0.12 -0.16 -0.04 1.22 1.14 1d7aD1 LEU 85 H -0.03 0.09 0.11 -0.55 8.37 8.00 1d7aD1 LEU 85 HA -0.01 0.27 0.83 -0.75 4.35 4.69 1d7aD1 LEU 85 HB2 -0.02 -0.05 0.07 -0.04 1.64 1.60 1d7aD1 LEU 85 HB3 -0.01 -0.01 0.13 -0.04 1.64 1.72 1d7aD1 LEU 85 HG -0.02 -0.00 -0.11 -0.04 1.64 1.47 1d7aD1 LEU 85 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 1d7aD1 LEU 85 HD23 -0.01 0.03 0.04 -0.04 0.89 0.91 1d7aD1 VAL 86 H -0.01 -0.03 -0.18 -0.55 8.24 7.48 1d7aD1 VAL 86 HA 0.01 0.15 0.47 -0.75 4.13 4.00 1d7aD1 VAL 86 HB 0.01 -0.05 -0.10 -0.04 2.12 1.95 1d7aD1 VAL 86 HG13 0.05 0.03 -0.51 -0.04 0.97 0.50 1d7aD1 VAL 86 HG23 0.00 -0.02 -0.12 -0.04 0.95 0.78 1d7aD1 PRO 87 HA 0.02 0.03 0.38 -0.51 4.44 4.36 1d7aD1 PRO 87 HB2 0.03 -0.03 0.15 -0.04 2.28 2.40 1d7aD1 PRO 87 HB3 0.03 -0.02 0.06 -0.04 2.02 2.04 1d7aD1 PRO 87 HG2 0.02 0.03 0.15 -0.04 2.03 2.19 1d7aD1 PRO 87 HG3 0.02 0.03 0.12 -0.04 2.03 2.16 1d7aD1 PRO 87 HD2 0.03 0.30 0.16 -0.04 3.68 4.12 1d7aD1 PRO 87 HD3 0.01 0.19 0.32 -0.04 3.65 4.13 1d7aD1 VAL 88 H 0.03 0.21 0.20 -0.55 8.24 8.12 1d7aD1 VAL 88 HA 0.05 0.21 1.04 -0.75 4.13 4.67 1d7aD1 VAL 88 HB 0.04 0.06 0.15 -0.04 2.12 2.33 1d7aD1 VAL 88 HG13 0.05 0.00 -0.15 -0.04 0.97 0.84 1d7aD1 VAL 88 HG23 0.05 0.05 -0.15 -0.04 0.95 0.86 1d7aD1 LEU 89 H 0.04 0.78 0.41 -0.55 8.37 9.06 1d7aD1 LEU 89 HA 0.03 0.19 1.03 -0.75 4.35 4.84 1d7aD1 LEU 89 HB2 0.03 -0.08 0.17 -0.04 1.64 1.73 1d7aD1 LEU 89 HB3 0.02 0.03 0.06 -0.04 1.64 1.71 1d7aD1 LEU 89 HG 0.04 0.03 -0.20 -0.04 1.64 1.47 1d7aD1 LEU 89 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 1d7aD1 LEU 89 HD23 0.03 0.02 -0.10 -0.04 0.89 0.80 1d7aD1 GLY 90 H 0.03 0.55 0.09 -0.55 8.43 8.55 1d7aD1 GLY 90 HA2 0.03 0.32 0.99 -0.51 4.01 4.84 1d7aD1 GLY 90 HA3 0.03 -0.02 0.24 -0.51 4.01 3.75 1d7aD1 VAL 91 H 0.02 0.58 0.29 -0.55 8.24 8.58 1d7aD1 VAL 91 HA 0.00 0.25 0.91 -0.75 4.13 4.53 1d7aD1 VAL 91 HB 0.00 -0.08 0.02 -0.04 2.12 2.02 1d7aD1 VAL 91 HG13 -0.02 -0.03 -0.30 -0.04 0.97 0.59 1d7aD1 VAL 91 HG23 -0.01 0.02 -0.30 -0.04 0.95 0.63 1d7aD1 PRO 92 HA 0.01 0.21 0.66 -0.51 4.44 4.81 1d7aD1 PRO 92 HB2 -0.01 -0.12 0.10 -0.04 2.28 2.22 1d7aD1 PRO 92 HB3 0.00 -0.09 -0.16 -0.04 2.02 1.73 1d7aD1 PRO 92 HG2 0.01 0.06 0.01 -0.04 2.03 2.06 1d7aD1 PRO 92 HG3 0.02 0.07 -0.07 -0.04 2.03 2.01 1d7aD1 PRO 92 HD2 -0.01 0.31 0.08 -0.04 3.68 4.02 1d7aD1 PRO 92 HD3 0.01 0.23 0.13 -0.04 3.65 3.97 1d7aD1 VAL 93 H 0.00 0.60 0.26 -0.55 8.24 8.55 1d7aD1 VAL 93 HA -0.01 0.05 0.69 -0.75 4.13 4.11 1d7aD1 VAL 93 HB 0.01 -0.12 -0.23 -0.04 2.12 1.74 1d7aD1 VAL 93 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 1d7aD1 VAL 93 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 1d7aD1 GLN 94 H -0.02 0.13 0.13 -0.55 8.47 8.16 1d7aD1 GLN 94 HA -0.03 -0.04 0.34 -0.75 4.36 3.88 1d7aD1 GLN 94 HB2 -0.03 0.01 0.06 -0.04 2.15 2.14 1d7aD1 GLN 94 HB3 -0.02 0.01 0.11 -0.04 2.02 2.07 1d7aD1 GLN 94 HG2 -0.02 0.08 -0.26 -0.04 2.40 2.16 1d7aD1 GLN 94 HG3 -0.03 0.03 -0.26 -0.04 2.39 2.09 1d7aD1 GLN 94 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.91 1d7aD1 GLN 94 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.63 1d7aD1 SER 95 H -0.02 -0.08 0.25 -0.55 8.46 8.06 1d7aD1 SER 95 HA -0.01 0.20 0.59 -0.75 4.49 4.51 1d7aD1 SER 95 HB2 -0.01 0.03 0.11 -0.04 3.95 4.03 1d7aD1 SER 95 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.03 1d7aD1 ALA 96 H -0.01 0.13 0.15 -0.55 8.40 8.12 1d7aD1 ALA 96 HA -0.01 0.19 0.39 -0.75 4.34 4.15 1d7aD1 ALA 96 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1d7aD1 ALA 97 H -0.01 0.05 0.07 -0.55 8.40 7.97 1d7aD1 ALA 97 HA -0.01 0.19 0.45 -0.75 4.34 4.21 1d7aD1 ALA 97 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1d7aD1 LEU 98 H -0.02 -0.06 -0.10 -0.55 8.37 7.64 1d7aD1 LEU 98 HA -0.03 0.36 0.79 -0.75 4.35 4.72 1d7aD1 LEU 98 HB2 -0.04 -0.19 0.09 -0.04 1.64 1.46 1d7aD1 LEU 98 HB3 -0.06 0.01 0.17 -0.04 1.64 1.71 1d7aD1 LEU 98 HG -0.02 -0.08 -0.06 -0.04 1.64 1.44 1d7aD1 LEU 98 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 1d7aD1 LEU 98 HD23 -0.02 0.07 -0.06 -0.04 0.89 0.84 1d7aD1 SER 99 H -0.03 0.29 -0.47 -0.55 8.46 7.71 1d7aD1 SER 99 HA -0.03 0.32 0.32 -0.75 4.49 4.35 1d7aD1 SER 99 HB2 -0.04 0.12 -0.08 -0.04 3.95 3.91 1d7aD1 SER 99 HB3 -0.04 -0.01 0.23 -0.04 3.93 4.07 1d7aD1 GLY 100 H -0.04 -0.07 -0.10 -0.55 8.43 7.67 1d7aD1 GLY 100 HA2 -0.04 -0.04 0.42 -0.51 4.01 3.83 1d7aD1 GLY 100 HA3 -0.05 0.28 0.55 -0.51 4.01 4.28 1d7aD1 VAL 101 H -0.10 0.46 -0.36 -0.55 8.24 7.69 1d7aD1 VAL 101 HA -0.26 0.15 0.52 -0.75 4.13 3.79 1d7aD1 VAL 101 HB -0.18 -0.00 0.13 -0.04 2.12 2.03 1d7aD1 VAL 101 HG13 -0.56 0.01 -0.05 -0.04 0.97 0.33 1d7aD1 VAL 101 HG23 -0.12 0.05 0.04 -0.04 0.95 0.88 1d7aD1 ASP 102 H -0.11 -0.03 -0.11 -0.55 8.40 7.61 1d7aD1 ASP 102 HA -0.06 0.19 0.47 -0.75 4.63 4.48 1d7aD1 ASP 102 HB2 0.01 0.10 -0.08 -0.04 2.71 2.70 1d7aD1 ASP 102 HB3 -0.02 0.07 0.04 -0.04 2.70 2.75 1d7aD1 SER 103 H -0.04 -0.14 -0.30 -0.55 8.46 7.43 1d7aD1 SER 103 HA 0.03 0.22 0.44 -0.75 4.49 4.43 1d7aD1 SER 103 HB2 -0.02 0.16 0.15 -0.04 3.95 4.20 1d7aD1 SER 103 HB3 0.01 0.12 0.22 -0.04 3.93 4.24 1d7aD1 LEU 104 H -0.06 0.47 -0.12 -0.55 8.37 8.12 1d7aD1 LEU 104 HA 0.03 0.07 0.44 -0.75 4.35 4.15 1d7aD1 LEU 104 HB2 -0.04 0.03 0.17 -0.04 1.64 1.76 1d7aD1 LEU 104 HB3 -0.15 0.07 0.22 -0.04 1.64 1.74 1d7aD1 LEU 104 HG 0.16 0.00 -0.19 -0.04 1.64 1.57 1d7aD1 LEU 104 HD13 0.04 -0.00 0.02 -0.04 0.93 0.95 1d7aD1 LEU 104 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1d7aD1 TYR 105 H 0.01 0.47 -0.11 -0.55 8.29 8.10 1d7aD1 TYR 105 HA 0.02 0.02 0.42 -0.75 4.56 4.27 1d7aD1 TYR 105 HB2 0.02 0.03 0.12 -0.04 3.06 3.18 1d7aD1 TYR 105 HB3 0.02 0.01 -0.01 -0.04 2.98 2.96 1d7aD1 TYR 105 HD2 0.01 -0.04 -0.06 -0.04 7.15 7.02 1d7aD1 TYR 105 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.78 1d7aD1 SER 106 H 0.13 0.32 -0.36 -0.55 8.46 8.01 1d7aD1 SER 106 HA 0.12 0.04 0.43 -0.75 4.49 4.32 1d7aD1 SER 106 HB2 0.11 0.08 0.14 -0.04 3.95 4.24 1d7aD1 SER 106 HB3 0.19 0.04 -0.08 -0.04 3.93 4.04 1d7aD1 ILE 107 H 0.09 0.24 -0.26 -0.55 8.25 7.78 1d7aD1 ILE 107 HA 0.06 0.17 0.74 -0.75 4.18 4.40 1d7aD1 ILE 107 HB 0.05 0.01 0.11 -0.04 1.89 2.02 1d7aD1 ILE 107 HG12 0.06 0.03 -0.11 -0.04 1.49 1.43 1d7aD1 ILE 107 HG13 0.06 0.09 -0.02 -0.04 1.21 1.31 1d7aD1 ILE 107 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 1d7aD1 ILE 107 HD13 0.03 -0.05 -0.20 -0.04 0.88 0.62 1d7aD1 VAL 108 H 0.08 0.59 0.14 -0.55 8.24 8.51 1d7aD1 VAL 108 HA 0.04 0.15 0.42 -0.75 4.13 3.99 1d7aD1 VAL 108 HB 0.07 -0.01 0.14 -0.04 2.12 2.27 1d7aD1 VAL 108 HG13 0.10 0.00 -0.09 -0.04 0.97 0.95 1d7aD1 VAL 108 HG23 0.04 -0.02 0.05 -0.04 0.95 0.97 1d7aD1 GLN 109 H 0.05 0.30 -0.19 -0.55 8.47 8.08 1d7aD1 GLN 109 HA -0.00 0.12 0.39 -0.75 4.36 4.11 1d7aD1 GLN 109 HB2 -0.00 0.23 0.14 -0.04 2.15 2.48 1d7aD1 GLN 109 HB3 -0.04 -0.05 0.10 -0.04 2.02 2.00 1d7aD1 GLN 109 HG2 -0.03 -0.06 0.02 -0.04 2.40 2.28 1d7aD1 GLN 109 HG3 -0.17 -0.06 0.04 -0.04 2.39 2.15 1d7aD1 GLN 109 HE21 -0.07 -0.02 -0.02 -0.04 6.97 6.82 1d7aD1 GLN 109 HE22 -0.10 -0.02 0.00 -0.04 7.69 7.54 1d7aD1 PRO 111 HA -0.00 -0.11 0.09 -0.51 4.44 3.91 1d7aD1 PRO 111 HB2 -0.00 -0.00 0.00 -0.04 2.28 2.24 1d7aD1 PRO 111 HB3 -0.01 -0.04 0.16 -0.04 2.02 2.09 1d7aD1 PRO 111 HG2 -0.00 -0.01 -0.08 -0.04 2.03 1.90 1d7aD1 PRO 111 HG3 -0.00 -0.04 -0.01 -0.04 2.03 1.93 1d7aD1 PRO 111 HD2 -0.00 0.05 -0.12 -0.04 3.68 3.57 1d7aD1 PRO 111 HD3 -0.00 0.01 -0.34 -0.04 3.65 3.28 1d7aD1 ARG 112 H -0.00 0.05 0.07 -0.55 8.46 8.03 1d7aD1 ARG 112 HA 0.00 0.03 0.40 -0.75 4.34 4.01 1d7aD1 ARG 112 HB2 -0.00 -0.02 0.11 -0.04 1.90 1.95 1d7aD1 ARG 112 HB3 -0.00 -0.02 0.15 -0.04 1.80 1.89 1d7aD1 ARG 112 HG2 0.00 0.04 -0.23 -0.04 1.67 1.44 1d7aD1 ARG 112 HG3 0.00 -0.00 0.00 -0.04 1.67 1.63 1d7aD1 ARG 112 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1d7aD1 ARG 112 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 1d7aD1 GLY 113 H 0.00 0.12 0.11 -0.55 8.43 8.11 1d7aD1 GLY 113 HA2 0.00 -0.05 0.37 -0.51 4.01 3.82 1d7aD1 GLY 113 HA3 -0.00 0.20 0.87 -0.51 4.01 4.57 1d7aD1 ILE 114 H 0.00 0.36 -0.14 -0.55 8.25 7.93 1d7aD1 ILE 114 HA 0.00 0.25 0.93 -0.75 4.18 4.61 1d7aD1 ILE 114 HB 0.00 -0.04 0.10 -0.04 1.89 1.91 1d7aD1 ILE 114 HG12 -0.00 -0.04 -0.03 -0.04 1.49 1.38 1d7aD1 ILE 114 HG13 -0.00 0.15 -0.05 -0.04 1.21 1.27 1d7aD1 ILE 114 HG23 0.01 0.05 -0.24 -0.04 0.93 0.70 1d7aD1 ILE 114 HD13 -0.00 -0.09 -0.25 -0.04 0.88 0.50 1d7aD1 PRO 115 HA 0.01 0.10 0.59 -0.51 4.44 4.63 1d7aD1 PRO 115 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 1d7aD1 PRO 115 HB3 0.01 -0.05 0.03 -0.04 2.02 1.97 1d7aD1 PRO 115 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1d7aD1 PRO 115 HG3 0.01 -0.00 0.03 -0.04 2.03 2.03 1d7aD1 PRO 115 HD2 0.01 0.23 0.21 -0.04 3.68 4.09 1d7aD1 PRO 115 HD3 0.01 0.03 -0.18 -0.04 3.65 3.46 1d7aD1 VAL 116 H 0.02 0.22 0.09 -0.55 8.24 8.02 1d7aD1 VAL 116 HA 0.03 0.23 0.66 -0.75 4.13 4.29 1d7aD1 VAL 116 HB 0.03 0.10 0.05 -0.04 2.12 2.25 1d7aD1 VAL 116 HG13 0.03 -0.05 -0.31 -0.04 0.97 0.59 1d7aD1 VAL 116 HG23 0.03 0.01 -0.37 -0.04 0.95 0.58 1d7aD1 GLY 117 H 0.02 0.58 0.27 -0.55 8.43 8.77 1d7aD1 GLY 117 HA2 0.02 0.04 0.69 -0.51 4.01 4.25 1d7aD1 GLY 117 HA3 0.02 0.02 0.39 -0.51 4.01 3.94 1d7aD1 THR 118 H 0.02 0.16 0.24 -0.55 8.28 8.15 1d7aD1 THR 118 HA 0.02 0.23 0.90 -0.75 4.39 4.79 1d7aD1 THR 118 HB 0.03 -0.06 0.10 -0.04 4.32 4.35 1d7aD1 THR 118 HG23 0.03 0.03 -0.03 -0.04 1.22 1.21 1d7aD1 LEU 119 H 0.01 0.55 0.34 -0.55 8.37 8.72 1d7aD1 LEU 119 HA 0.00 0.14 0.86 -0.75 4.35 4.59 1d7aD1 LEU 119 HB2 -0.01 0.10 0.10 -0.04 1.64 1.79 1d7aD1 LEU 119 HB3 -0.02 -0.21 0.20 -0.04 1.64 1.57 1d7aD1 LEU 119 HG -0.02 -0.04 -0.23 -0.04 1.64 1.31 1d7aD1 LEU 119 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.80 1d7aD1 LEU 119 HD23 0.00 -0.01 -0.28 -0.04 0.89 0.57 1d7aD1 ALA 120 H -0.01 0.07 0.11 -0.55 8.40 8.02 1d7aD1 ALA 120 HA -0.01 0.07 0.35 -0.75 4.34 4.00 1d7aD1 ALA 120 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.35 1d7aD1 ILE 121 H -0.03 0.09 0.18 -0.55 8.25 7.94 1d7aD1 ILE 121 HA -0.03 0.27 0.73 -0.75 4.18 4.41 1d7aD1 ILE 121 HB -0.04 -0.03 0.16 -0.04 1.89 1.94 1d7aD1 ILE 121 HG12 -0.03 0.03 0.06 -0.04 1.49 1.51 1d7aD1 ILE 121 HG13 -0.02 -0.02 0.09 -0.04 1.21 1.22 1d7aD1 ILE 121 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.75 1d7aD1 ILE 121 HD13 -0.05 -0.01 -0.02 -0.04 0.88 0.76 1d7aD1 GLY 122 H -0.03 0.64 0.33 -0.55 8.43 8.82 1d7aD1 GLY 122 HA2 -0.05 -0.05 0.41 -0.51 4.01 3.82 1d7aD1 GLY 122 HA3 -0.07 0.11 0.62 -0.51 4.01 4.16 1d7aD1 LYS 123 H -0.15 0.19 0.20 -0.55 8.42 8.10 1d7aD1 LYS 123 HA -0.15 0.14 0.46 -0.75 4.32 4.02 1d7aD1 LYS 123 HB2 -1.23 0.07 0.12 -0.04 1.87 0.80 1d7aD1 LYS 123 HB3 -0.40 0.06 0.19 -0.04 1.79 1.59 1d7aD1 LYS 123 HG2 -0.25 -0.11 0.15 -0.04 1.46 1.20 1d7aD1 LYS 123 HG3 -0.43 0.05 -0.08 -0.04 1.46 0.96 1d7aD1 LYS 123 HD2 -0.26 -0.00 0.06 -0.04 1.69 1.44 1d7aD1 LYS 123 HD3 -0.24 0.02 0.03 -0.04 1.68 1.44 1d7aD1 LYS 123 HE2 -1.36 0.04 0.03 -0.04 2.99 1.66 1d7aD1 LYS 123 HE3 -0.28 0.02 0.01 -0.04 2.99 2.70 1d7aD1 ALA 124 H -0.15 0.16 -0.20 -0.55 8.40 7.66 1d7aD1 ALA 124 HA -0.12 0.12 0.45 -0.75 4.34 4.04 1d7aD1 ALA 124 HB3 -0.08 0.04 0.02 -0.04 1.41 1.35 1d7aD1 GLY 125 H -0.07 0.29 -0.51 -0.55 8.43 7.59 1d7aD1 GLY 125 HA2 -0.04 -0.03 0.49 -0.51 4.01 3.92 1d7aD1 GLY 125 HA3 -0.04 0.43 0.13 -0.51 4.01 4.03 1d7aD1 ALA 126 H -0.06 0.26 -0.30 -0.55 8.40 7.75 1d7aD1 ALA 126 HA -0.04 0.07 0.35 -0.75 4.34 3.97 1d7aD1 ALA 126 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 1d7aD1 ALA 127 H -0.06 0.43 -0.23 -0.55 8.40 7.99 1d7aD1 ALA 127 HA -0.13 0.15 0.32 -0.75 4.34 3.93 1d7aD1 ALA 127 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 1d7aD1 ASN 128 H -0.06 0.39 -0.26 -0.55 8.53 8.06 1d7aD1 ASN 128 HA -0.08 0.03 0.41 -0.75 4.76 4.36 1d7aD1 ASN 128 HB2 -0.04 0.02 0.15 -0.04 2.88 2.98 1d7aD1 ASN 128 HB3 -0.03 -0.01 0.01 -0.04 2.79 2.72 1d7aD1 ASN 128 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.97 1d7aD1 ASN 128 HD22 -0.01 -0.08 0.00 -0.04 7.74 7.62 1d7aD1 ALA 129 H -0.07 0.42 -0.43 -0.55 8.40 7.76 1d7aD1 ALA 129 HA -0.03 0.06 0.43 -0.75 4.34 4.05 1d7aD1 ALA 129 HB3 -0.03 0.05 0.01 -0.04 1.41 1.40 1d7aD1 ALA 130 H -0.20 0.38 -0.23 -0.55 8.40 7.80 1d7aD1 ALA 130 HA -0.30 0.04 0.33 -0.75 4.34 3.65 1d7aD1 ALA 130 HB3 -0.83 0.03 0.14 -0.04 1.41 0.71 1d7aD1 LEU 131 H -0.21 0.39 -0.16 -0.55 8.37 7.84 1d7aD1 LEU 131 HA -0.21 0.06 0.42 -0.75 4.35 3.86 1d7aD1 LEU 131 HB2 -0.12 0.03 0.10 -0.04 1.64 1.61 1d7aD1 LEU 131 HB3 -0.12 -0.02 -0.05 -0.04 1.64 1.41 1d7aD1 LEU 131 HG -0.38 0.08 0.00 -0.04 1.64 1.30 1d7aD1 LEU 131 HD13 -0.12 -0.02 -0.10 -0.04 0.93 0.65 1d7aD1 LEU 131 HD23 -0.75 -0.00 -0.03 -0.04 0.89 0.07 1d7aD1 LEU 132 H -0.06 0.55 -0.25 -0.55 8.37 8.07 1d7aD1 LEU 132 HA -0.00 0.03 0.49 -0.75 4.35 4.12 1d7aD1 LEU 132 HB2 -0.01 0.05 0.10 -0.04 1.64 1.74 1d7aD1 LEU 132 HB3 0.00 0.10 0.09 -0.04 1.64 1.79 1d7aD1 LEU 132 HG 0.02 0.00 -0.15 -0.04 1.64 1.47 1d7aD1 LEU 132 HD13 0.01 -0.02 0.01 -0.04 0.93 0.90 1d7aD1 LEU 132 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 1d7aD1 ALA 133 H 0.03 0.49 -0.26 -0.55 8.40 8.12 1d7aD1 ALA 133 HA 0.07 0.05 0.41 -0.75 4.34 4.12 1d7aD1 ALA 133 HB3 0.20 0.04 0.02 -0.04 1.41 1.63 1d7aD1 ALA 134 H 0.09 0.50 -0.24 -0.55 8.40 8.20 1d7aD1 ALA 134 HA 0.11 0.02 0.36 -0.75 4.34 4.08 1d7aD1 ALA 134 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 1d7aD1 GLN 135 H 0.02 0.37 -0.44 -0.55 8.47 7.87 1d7aD1 GLN 135 HA 0.01 0.02 0.45 -0.75 4.36 4.08 1d7aD1 GLN 135 HB2 0.01 0.13 0.11 -0.04 2.15 2.37 1d7aD1 GLN 135 HB3 0.01 -0.06 -0.01 -0.04 2.02 1.93 1d7aD1 GLN 135 HG2 -0.03 -0.07 -0.01 -0.04 2.40 2.25 1d7aD1 GLN 135 HG3 -0.03 0.33 0.09 -0.04 2.39 2.74 1d7aD1 GLN 135 HE21 0.01 -0.06 -0.07 -0.04 6.97 6.82 1d7aD1 GLN 135 HE22 -0.01 0.00 -0.08 -0.04 7.69 7.56 1d7aD1 ILE 136 H 0.05 0.38 -0.30 -0.55 8.25 7.83 1d7aD1 ILE 136 HA 0.06 0.03 0.47 -0.75 4.18 3.99 1d7aD1 ILE 136 HB 0.06 0.15 0.17 -0.04 1.89 2.23 1d7aD1 ILE 136 HG12 0.04 -0.07 0.02 -0.04 1.49 1.44 1d7aD1 ILE 136 HG13 0.04 0.23 0.08 -0.04 1.21 1.53 1d7aD1 ILE 136 HG23 0.06 -0.00 -0.07 -0.04 0.93 0.87 1d7aD1 ILE 136 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.81 1d7aD1 LEU 137 H 0.06 0.44 -0.16 -0.55 8.37 8.17 1d7aD1 LEU 137 HA 0.08 0.08 0.38 -0.75 4.35 4.14 1d7aD1 LEU 137 HB2 0.05 0.07 0.08 -0.04 1.64 1.81 1d7aD1 LEU 137 HB3 0.05 -0.05 0.01 -0.04 1.64 1.61 1d7aD1 LEU 137 HG 0.05 0.22 0.03 -0.04 1.64 1.90 1d7aD1 LEU 137 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1d7aD1 LEU 137 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 1d7aD1 ALA 138 H 0.07 0.47 -0.33 -0.55 8.40 8.06 1d7aD1 ALA 138 HA 0.10 -0.02 0.36 -0.75 4.34 4.03 1d7aD1 ALA 138 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 1d7aD1 THR 139 H 0.10 0.38 -0.79 -0.55 8.28 7.42 1d7aD1 THR 139 HA 0.02 0.02 0.47 -0.75 4.39 4.15 1d7aD1 THR 139 HB 0.16 0.12 0.07 -0.04 4.32 4.63 1d7aD1 THR 139 HG23 -0.16 -0.04 0.02 -0.04 1.22 1.00 1d7aD1 HIS 140 H 0.16 0.50 -0.21 -0.55 8.41 8.32 1d7aD1 HIS 140 HA 0.01 0.12 0.79 -0.75 4.63 4.80 1d7aD1 HIS 140 HB2 0.02 0.10 0.12 -0.04 3.26 3.46 1d7aD1 HIS 140 HB3 0.01 -0.06 0.23 -0.04 3.20 3.34 1d7aD1 HIS 140 HD2 0.00 -0.05 0.03 -0.04 6.97 6.91 1d7aD1 HIS 140 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1d7aD1 ASP 141 H 0.07 0.37 -0.45 -0.55 8.40 7.83 1d7aD1 ASP 141 HA 0.06 0.08 0.70 -0.75 4.63 4.71 1d7aD1 ASP 141 HB2 0.07 0.23 -0.21 -0.04 2.71 2.76 1d7aD1 ASP 141 HB3 0.08 -0.05 0.04 -0.04 2.70 2.72 1d7aD1 LYS 142 H 0.03 0.22 0.06 -0.55 8.42 8.17 1d7aD1 LYS 142 HA 0.03 0.16 0.44 -0.75 4.32 4.19 1d7aD1 LYS 142 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 1d7aD1 LYS 142 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 1d7aD1 LYS 142 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 1d7aD1 LYS 142 HG3 -0.02 0.02 0.03 -0.04 1.46 1.44 1d7aD1 LYS 142 HD2 -0.09 0.02 0.01 -0.04 1.69 1.58 1d7aD1 LYS 142 HD3 -0.12 -0.01 0.04 -0.04 1.68 1.55 1d7aD1 LYS 142 HE2 -0.03 -0.26 -0.35 -0.04 2.99 2.30 1d7aD1 LYS 142 HE3 -0.07 0.05 -0.09 -0.04 2.99 2.84 1d7aD1 GLU 143 H 0.05 0.11 -0.14 -0.55 8.60 8.06 1d7aD1 GLU 143 HA 0.05 0.11 0.58 -0.75 4.29 4.27 1d7aD1 GLU 143 HB2 0.04 0.00 0.12 -0.04 2.09 2.21 1d7aD1 GLU 143 HB3 0.04 0.09 0.01 -0.04 1.99 2.09 1d7aD1 GLU 143 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 1d7aD1 GLU 143 HG3 0.03 -0.05 0.04 -0.04 2.34 2.32 1d7aD1 LEU 144 H 0.06 0.11 -0.10 -0.55 8.37 7.89 1d7aD1 LEU 144 HA 0.05 0.13 0.39 -0.75 4.35 4.17 1d7aD1 LEU 144 HB2 0.05 0.04 0.09 -0.04 1.64 1.78 1d7aD1 LEU 144 HB3 0.07 0.08 0.10 -0.04 1.64 1.84 1d7aD1 LEU 144 HG 0.04 0.01 -0.20 -0.04 1.64 1.44 1d7aD1 LEU 144 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 1d7aD1 LEU 144 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 1d7aD1 HIS 145 H 0.15 0.53 -0.15 -0.55 8.41 8.39 1d7aD1 HIS 145 HA 0.03 0.03 0.39 -0.75 4.63 4.32 1d7aD1 HIS 145 HB2 0.02 0.29 0.17 -0.04 3.26 3.70 1d7aD1 HIS 145 HB3 0.02 0.05 0.14 -0.04 3.20 3.37 1d7aD1 HIS 145 HD2 0.01 0.15 -0.08 -0.04 6.97 6.99 1d7aD1 HIS 145 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.65 1d7aD1 GLN 146 H 0.14 0.41 -0.29 -0.55 8.47 8.18 1d7aD1 GLN 146 HA 0.13 0.00 0.52 -0.75 4.36 4.25 1d7aD1 GLN 146 HB2 0.09 0.07 0.19 -0.04 2.15 2.46 1d7aD1 GLN 146 HB3 0.07 0.12 0.20 -0.04 2.02 2.37 1d7aD1 GLN 146 HG2 0.05 -0.02 0.03 -0.04 2.40 2.42 1d7aD1 GLN 146 HG3 0.06 -0.02 -0.09 -0.04 2.39 2.30 1d7aD1 GLN 146 HE21 0.05 -0.00 0.01 -0.04 6.97 6.99 1d7aD1 GLN 146 HE22 0.05 -0.01 0.02 -0.04 7.69 7.71 1d7aD1 ARG 147 H 0.06 0.61 -0.02 -0.55 8.46 8.57 1d7aD1 ARG 147 HA 0.08 -0.02 0.45 -0.75 4.34 4.10 1d7aD1 ARG 147 HB2 0.05 0.12 0.16 -0.04 1.90 2.19 1d7aD1 ARG 147 HB3 0.06 -0.01 0.06 -0.04 1.80 1.87 1d7aD1 ARG 147 HG2 0.06 -0.09 0.04 -0.04 1.67 1.63 1d7aD1 ARG 147 HG3 0.05 0.12 0.01 -0.04 1.67 1.81 1d7aD1 ARG 147 HD2 0.06 0.01 -0.02 -0.04 3.22 3.23 1d7aD1 ARG 147 HD3 0.05 -0.08 -0.03 -0.04 3.22 3.11 1d7aD1 LEU 148 H 0.02 0.55 -0.29 -0.55 8.37 8.10 1d7aD1 LEU 148 HA 0.06 0.02 0.48 -0.75 4.35 4.15 1d7aD1 LEU 148 HB2 -0.09 0.20 0.18 -0.04 1.64 1.89 1d7aD1 LEU 148 HB3 -0.07 -0.05 -0.09 -0.04 1.64 1.39 1d7aD1 LEU 148 HG -0.04 0.03 -0.05 -0.04 1.64 1.53 1d7aD1 LEU 148 HD13 -0.06 -0.02 -0.23 -0.04 0.93 0.58 1d7aD1 LEU 148 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 1d7aD1 ASN 149 H 0.00 0.47 -0.11 -0.55 8.53 8.34 1d7aD1 ASN 149 HA 0.03 0.00 0.45 -0.75 4.76 4.48 1d7aD1 ASN 149 HB2 0.03 0.18 0.27 -0.04 2.88 3.33 1d7aD1 ASN 149 HB3 0.05 0.00 0.03 -0.04 2.79 2.84 1d7aD1 ASN 149 HD21 0.05 -0.02 0.01 -0.04 7.03 7.02 1d7aD1 ASN 149 HD22 0.04 -0.01 -0.04 -0.04 7.74 7.70 1d7aD1 ASP 150 H 0.08 0.54 -0.17 -0.55 8.40 8.30 1d7aD1 ASP 150 HA 0.05 0.00 0.45 -0.75 4.63 4.37 1d7aD1 ASP 150 HB2 0.10 0.15 0.15 -0.04 2.71 3.07 1d7aD1 ASP 150 HB3 0.07 -0.04 0.01 -0.04 2.70 2.69 1d7aD1 TRP 151 H 0.26 0.47 -0.23 -0.55 7.97 7.93 1d7aD1 TRP 151 HA -0.00 0.02 0.44 -0.75 4.62 4.32 1d7aD1 TRP 151 HB2 0.00 0.15 0.14 -0.04 3.23 3.48 1d7aD1 TRP 151 HB3 -0.01 0.10 0.14 -0.04 3.23 3.42 1d7aD1 TRP 151 HD1 0.00 0.04 -0.01 -0.04 7.22 7.21 1d7aD1 TRP 151 HE1 -0.01 -0.01 -0.03 -0.04 10.20 10.12 1d7aD1 TRP 151 HE3 -0.02 0.08 -0.22 -0.04 7.59 7.39 1d7aD1 TRP 151 HZ2 -0.02 -0.01 -0.03 -0.04 7.44 7.33 1d7aD1 TRP 151 HZ3 -0.02 -0.01 -0.06 -0.04 7.13 7.00 1d7aD1 TRP 151 HH2 -0.03 -0.03 -0.04 -0.04 7.19 7.05 1d7aD1 ARG 152 H 0.25 0.58 -0.14 -0.55 8.46 8.59 1d7aD1 ARG 152 HA -0.03 0.02 0.51 -0.75 4.34 4.08 1d7aD1 ARG 152 HB2 0.23 0.09 0.12 -0.04 1.90 2.31 1d7aD1 ARG 152 HB3 0.08 0.10 0.12 -0.04 1.80 2.06 1d7aD1 ARG 152 HG2 0.03 -0.05 -0.06 -0.04 1.67 1.55 1d7aD1 ARG 152 HG3 0.10 -0.04 0.06 -0.04 1.67 1.75 1d7aD1 ARG 152 HD2 0.05 0.03 -0.01 -0.04 3.22 3.25 1d7aD1 ARG 152 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.17 1d7aD1 LYS 153 H 0.01 0.48 -0.23 -0.55 8.42 8.12 1d7aD1 LYS 153 HA -0.04 0.01 0.47 -0.75 4.32 4.01 1d7aD1 LYS 153 HB2 -0.01 0.15 0.12 -0.04 1.87 2.09 1d7aD1 LYS 153 HB3 -0.02 -0.08 0.04 -0.04 1.79 1.70 1d7aD1 LYS 153 HG2 0.00 -0.07 0.04 -0.04 1.46 1.39 1d7aD1 LYS 153 HG3 0.02 0.37 0.08 -0.04 1.46 1.89 1d7aD1 LYS 153 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 1d7aD1 LYS 153 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1d7aD1 LYS 153 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1d7aD1 LYS 153 HE3 0.02 0.00 -0.03 -0.04 2.99 2.95 1d7aD1 ALA 154 H -0.13 0.42 -0.27 -0.55 8.40 7.88 1d7aD1 ALA 154 HA -0.11 0.01 0.47 -0.75 4.34 3.96 1d7aD1 ALA 154 HB3 -0.22 0.06 0.11 -0.04 1.41 1.33 1d7aD1 GLN 155 H -0.41 0.41 -0.19 -0.55 8.47 7.73 1d7aD1 GLN 155 HA -0.31 0.04 0.43 -0.75 4.36 3.77 1d7aD1 GLN 155 HB2 -0.33 0.10 0.10 -0.04 2.15 1.97 1d7aD1 GLN 155 HB3 -0.34 -0.05 0.04 -0.04 2.02 1.63 1d7aD1 GLN 155 HG2 -1.31 0.39 0.15 -0.04 2.40 1.58 1d7aD1 GLN 155 HG3 -1.40 -0.07 0.01 -0.04 2.39 0.89 1d7aD1 GLN 155 HE21 -0.33 -0.02 -0.03 -0.04 6.97 6.55 1d7aD1 GLN 155 HE22 -0.39 -0.02 0.00 -0.04 7.69 7.24 1d7aD1 THR 156 H -0.15 0.43 -0.20 -0.55 8.28 7.81 1d7aD1 THR 156 HA -0.07 0.03 0.43 -0.75 4.39 4.02 1d7aD1 THR 156 HB -0.06 0.06 0.20 -0.04 4.32 4.49 1d7aD1 THR 156 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.03 1d7aD1 ASP 157 H -0.08 0.78 -0.00 -0.55 8.40 8.55 1d7aD1 ASP 157 HA -0.04 -0.04 0.35 -0.75 4.63 4.14 1d7aD1 ASP 157 HB2 -0.07 0.11 0.19 -0.04 2.71 2.90 1d7aD1 ASP 157 HB3 -0.04 -0.05 -0.00 -0.04 2.70 2.57 1d7aD1 GLU 158 H -0.10 0.49 -0.37 -0.55 8.60 8.08 1d7aD1 GLU 158 HA -0.06 -0.01 0.27 -0.75 4.29 3.74 1d7aD1 GLU 158 HB2 -0.11 0.11 0.13 -0.04 2.09 2.17 1d7aD1 GLU 158 HB3 -0.11 0.11 0.07 -0.04 1.99 2.03 1d7aD1 GLU 158 HG2 -0.06 0.01 -0.12 -0.04 2.34 2.13 1d7aD1 GLU 158 HG3 -0.06 -0.05 0.01 -0.04 2.34 2.21 1d7aD1 VAL 159 H -0.07 0.40 -0.23 -0.55 8.24 7.78 1d7aD1 VAL 159 HA -0.04 0.08 0.50 -0.75 4.13 3.91 1d7aD1 VAL 159 HB -0.05 0.10 0.14 -0.04 2.12 2.28 1d7aD1 VAL 159 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.79 1d7aD1 VAL 159 HG23 -0.06 0.03 0.04 -0.04 0.95 0.92 1d7aD1 LEU 160 H -0.04 0.48 -0.11 -0.55 8.37 8.15 1d7aD1 LEU 160 HA -0.02 0.01 0.40 -0.75 4.35 3.98 1d7aD1 LEU 160 HB2 -0.03 0.10 0.09 -0.04 1.64 1.76 1d7aD1 LEU 160 HB3 -0.02 -0.07 -0.00 -0.04 1.64 1.51 1d7aD1 LEU 160 HG -0.03 0.09 -0.03 -0.04 1.64 1.63 1d7aD1 LEU 160 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.75 1d7aD1 LEU 160 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 1d7aD1 GLU 161 H -0.03 0.47 -0.33 -0.55 8.60 8.16 1d7aD1 GLU 161 HA -0.02 0.12 0.86 -0.75 4.29 4.49 1d7aD1 GLU 161 HB2 -0.02 -0.08 0.19 -0.04 2.09 2.14 1d7aD1 GLU 161 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.89 1d7aD1 GLU 161 HG2 -0.04 0.29 0.06 -0.04 2.34 2.61 1d7aD1 GLU 161 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.21 1d7aD1 ASN 162 H -0.02 0.30 -0.63 -0.55 8.53 7.63 1d7aD1 ASN 162 HA -0.02 0.03 0.54 -0.75 4.76 4.56 1d7aD1 ASN 162 HB2 -0.03 0.10 0.11 -0.04 2.88 3.02 1d7aD1 ASN 162 HB3 -0.02 -0.06 0.14 -0.04 2.79 2.80 1d7aD1 ASN 162 HD21 -0.03 -0.16 -0.06 -0.04 7.03 6.75 1d7aD1 ASN 162 HD22 -0.03 0.84 0.07 -0.04 7.74 8.58 1d7aD1 PRO 163 HA -0.02 0.13 0.46 -0.51 4.44 4.50 1d7aD1 PRO 163 HB2 -0.01 -0.04 0.00 -0.04 2.28 2.18 1d7aD1 PRO 163 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 1d7aD1 PRO 163 HG2 -0.01 -0.05 0.02 -0.04 2.03 1.95 1d7aD1 PRO 163 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 1d7aD1 PRO 163 HD2 -0.01 0.11 -0.08 -0.04 3.68 3.66 1d7aD1 PRO 163 HD3 -0.02 0.22 -0.09 -0.04 3.65 3.73 1d7aD1 ASP 164 H -0.01 0.14 -0.18 -0.55 8.40 7.80 1d7aD1 ASP 164 HA -0.01 0.17 0.92 -0.75 4.63 4.95 1d7aD1 ASP 164 HB2 -0.01 -0.02 0.02 -0.04 2.71 2.66 1d7aD1 ASP 164 HB3 -0.01 0.04 0.08 -0.04 2.70 2.77 1d7aD1 PRO 165 HA -0.01 0.16 0.53 -0.51 4.44 4.60 1d7aD1 PRO 165 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.21 1d7aD1 PRO 165 HB3 -0.01 0.07 0.07 -0.04 2.02 2.10 1d7aD1 PRO 165 HG2 -0.01 -0.05 0.04 -0.04 2.03 1.97 1d7aD1 PRO 165 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1d7aD1 PRO 165 HD2 -0.01 0.01 0.29 -0.04 3.68 3.93 1d7aD1 PRO 165 HD3 -0.01 0.36 0.19 -0.04 3.65 4.15 1d7aD1 ARG 166 H -0.01 0.02 -0.13 -0.55 8.46 7.79 1d7aD1 ARG 166 HA -0.01 0.04 0.34 -0.75 4.34 3.95 1d7aD1 ARG 166 HB2 -0.01 -0.00 -0.01 -0.04 1.90 1.84 1d7aD1 ARG 166 HB3 -0.01 0.02 0.03 -0.04 1.80 1.81 1d7aD1 ARG 166 HG2 -0.01 -0.00 0.04 -0.04 1.67 1.66 1d7aD1 ARG 166 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 1d7aD1 ARG 166 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 1d7aD1 ARG 166 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.18 1d7aD1 GLY 167 H -0.01 0.08 0.05 -0.55 8.43 8.01 1d7aD1 GLY 167 HA2 -0.01 0.20 0.31 -0.51 4.01 4.01 1d7aD1 GLY 167 HA3 -0.01 0.01 0.19 -0.51 4.01 3.69