============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 10 1.000 18.341 29.532 32.406 -99.200 -91.000 PHE 26 1.000 20.199 24.351 33.080 -99.200 -91.000 TRP 39 1.040 22.091 21.352 37.695 -99.200 -91.000 TRP6 39 1.020 23.050 23.460 37.142 -99.200 -91.000 TRP 49 1.040 3.556 46.302 32.331 -99.200 -91.000 TRP6 49 1.020 2.472 48.291 33.037 -99.200 -91.000 HIS 66 0.900 10.633 22.568 19.486 -99.200 -91.000 HIS 72 0.900 8.492 31.495 36.018 -99.200 -91.000 PHE 82 1.000 21.472 40.806 41.611 -99.200 -91.000 PHE 85 1.000 18.533 31.560 41.622 -99.200 -91.000 TYR 87 0.840 27.253 29.385 36.981 -99.200 -91.000 TYR 119 0.840 27.923 29.939 29.208 -99.200 -91.000 TYR 131 0.840 4.473 41.793 23.885 -99.200 -91.000 TYR 132 0.840 5.612 45.199 20.691 -99.200 -91.000 PHE 138 1.000 7.083 34.364 21.129 -99.200 -91.000 TYR 142 0.840 12.983 24.566 21.547 -99.200 -91.000 PHE 152 1.000 25.028 27.476 32.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg9A1 ALA 1 HA 0.01 -0.05 0.21 -0.75 4.34 3.76 1dg9A1 ALA 1 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1dg9A1 GLU 2 H 0.00 0.19 0.14 -0.55 8.60 8.38 1dg9A1 GLU 2 HA 0.00 0.11 0.71 -0.75 4.29 4.36 1dg9A1 GLU 2 HB2 0.00 0.08 -0.24 -0.04 2.09 1.89 1dg9A1 GLU 2 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.89 1dg9A1 GLU 2 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 1dg9A1 GLU 2 HG3 -0.01 0.09 0.06 -0.04 2.34 2.44 1dg9A1 GLN 3 H -0.01 0.22 0.13 -0.55 8.47 8.26 1dg9A1 GLN 3 HA -0.02 0.06 0.41 -0.75 4.36 4.06 1dg9A1 GLN 3 HB2 -0.03 -0.16 0.25 -0.04 2.15 2.17 1dg9A1 GLN 3 HB3 -0.01 0.15 0.13 -0.04 2.02 2.25 1dg9A1 GLN 3 HG2 0.00 -0.15 -0.37 -0.04 2.40 1.84 1dg9A1 GLN 3 HG3 -0.02 0.13 -0.04 -0.04 2.39 2.41 1dg9A1 GLN 3 HE21 0.08 0.01 -0.01 -0.04 6.97 7.00 1dg9A1 GLN 3 HE22 0.05 -0.01 -0.03 -0.04 7.69 7.66 1dg9A1 VAL 4 H -0.06 0.19 0.18 -0.55 8.24 8.00 1dg9A1 VAL 4 HA -0.06 0.16 0.91 -0.75 4.13 4.39 1dg9A1 VAL 4 HB -0.05 -0.02 -0.01 -0.04 2.12 2.00 1dg9A1 VAL 4 HG13 -0.09 0.01 -0.06 -0.04 0.97 0.78 1dg9A1 VAL 4 HG23 -0.07 0.03 0.08 -0.04 0.95 0.94 1dg9A1 THR 5 H -0.10 0.11 0.15 -0.55 8.28 7.89 1dg9A1 THR 5 HA -0.21 0.36 1.02 -0.75 4.39 4.81 1dg9A1 THR 5 HB -0.07 0.01 -0.00 -0.04 4.32 4.21 1dg9A1 THR 5 HG23 -0.07 -0.02 0.09 -0.04 1.22 1.17 1dg9A1 LYS 6 H -0.58 0.79 0.41 -0.55 8.42 8.49 1dg9A1 LYS 6 HA -0.27 0.12 0.92 -0.75 4.32 4.33 1dg9A1 LYS 6 HB2 -2.22 0.05 0.12 -0.04 1.87 -0.22 1dg9A1 LYS 6 HB3 -0.89 -0.06 0.07 -0.04 1.79 0.87 1dg9A1 LYS 6 HG2 -0.29 -0.00 -0.09 -0.04 1.46 1.03 1dg9A1 LYS 6 HG3 -0.51 0.06 -0.15 -0.04 1.46 0.82 1dg9A1 LYS 6 HD2 -0.43 -0.03 -0.01 -0.04 1.69 1.18 1dg9A1 LYS 6 HD3 -0.32 -0.05 -0.03 -0.04 1.68 1.25 1dg9A1 LYS 6 HE2 -0.02 0.38 0.13 -0.04 2.99 3.44 1dg9A1 LYS 6 HE3 -0.08 -0.09 0.01 -0.04 2.99 2.79 1dg9A1 SER 7 H 0.04 0.17 0.28 -0.55 8.46 8.41 1dg9A1 SER 7 HA 0.39 0.36 1.20 -0.75 4.49 5.70 1dg9A1 SER 7 HB2 0.15 -0.01 0.00 -0.04 3.95 4.05 1dg9A1 SER 7 HB3 -0.01 0.07 -0.14 -0.04 3.93 3.80 1dg9A1 VAL 8 H 0.48 0.65 0.41 -0.55 8.24 9.23 1dg9A1 VAL 8 HA 0.15 0.27 1.04 -0.75 4.13 4.84 1dg9A1 VAL 8 HB 0.31 0.07 -0.18 -0.04 2.12 2.28 1dg9A1 VAL 8 HG13 -0.22 -0.00 0.01 -0.04 0.97 0.71 1dg9A1 VAL 8 HG23 -0.99 -0.02 -0.17 -0.04 0.95 -0.27 1dg9A1 LEU 9 H -0.43 0.72 0.38 -0.55 8.37 8.48 1dg9A1 LEU 9 HA -0.56 0.20 0.92 -0.75 4.35 4.15 1dg9A1 LEU 9 HB2 -2.33 0.03 -0.11 -0.04 1.64 -0.81 1dg9A1 LEU 9 HB3 -0.74 0.02 0.11 -0.04 1.64 1.00 1dg9A1 LEU 9 HG -0.39 -0.05 -0.44 -0.04 1.64 0.72 1dg9A1 LEU 9 HD13 -0.41 0.02 -0.38 -0.04 0.93 0.11 1dg9A1 LEU 9 HD23 -0.45 -0.01 -0.17 -0.04 0.89 0.22 1dg9A1 PHE 10 H -0.13 0.68 0.38 -0.55 8.34 8.71 1dg9A1 PHE 10 HA -0.20 0.28 1.06 -0.75 4.62 5.00 1dg9A1 PHE 10 HB2 -0.15 -0.02 0.20 -0.04 3.15 3.14 1dg9A1 PHE 10 HB3 -0.14 -0.11 0.08 -0.04 3.06 2.84 1dg9A1 PHE 10 HD2 -0.19 0.04 0.00 -0.04 7.28 7.09 1dg9A1 PHE 10 HE2 -0.37 0.03 -0.07 -0.04 7.38 6.93 1dg9A1 PHE 10 HZ -1.10 0.06 -0.09 -0.04 7.32 6.16 1dg9A1 VAL 11 H -0.02 0.70 0.36 -0.55 8.24 8.74 1dg9A1 VAL 11 HA -0.02 0.34 1.26 -0.75 4.13 4.95 1dg9A1 VAL 11 HB -0.05 -0.03 -0.09 -0.04 2.12 1.91 1dg9A1 VAL 11 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.69 1dg9A1 VAL 11 HG23 -0.14 0.02 -0.41 -0.04 0.95 0.38 1dg9A1 CYS 12 H 0.01 0.53 0.38 -0.55 8.50 8.86 1dg9A1 CYS 12 HA 0.01 0.18 0.82 -0.75 4.58 4.83 1dg9A1 CYS 12 HB2 0.01 -0.13 0.37 -0.04 2.97 3.17 1dg9A1 CYS 12 HB3 0.00 0.18 0.18 -0.04 2.97 3.29 1dg9A1 LEU 13 H 0.01 0.12 0.26 -0.55 8.37 8.21 1dg9A1 LEU 13 HA 0.02 0.14 0.63 -0.75 4.35 4.38 1dg9A1 LEU 13 HB2 0.00 0.03 0.18 -0.04 1.64 1.81 1dg9A1 LEU 13 HB3 -0.00 -0.09 0.24 -0.04 1.64 1.75 1dg9A1 LEU 13 HG -0.00 0.03 -0.20 -0.04 1.64 1.43 1dg9A1 LEU 13 HD13 0.00 0.01 0.08 -0.04 0.93 0.98 1dg9A1 LEU 13 HD23 -0.04 0.02 0.02 -0.04 0.89 0.86 1dg9A1 GLY 14 H 0.03 -0.08 0.11 -0.55 8.43 7.94 1dg9A1 GLY 14 HA2 0.07 0.28 0.67 -0.51 4.01 4.52 1dg9A1 GLY 14 HA3 0.06 0.06 0.24 -0.51 4.01 3.86 1dg9A1 ASN 15 H 0.04 -0.15 -0.14 -0.55 8.53 7.74 1dg9A1 ASN 15 HA 0.05 -0.11 0.19 -0.75 4.76 4.13 1dg9A1 ASN 15 HB2 0.07 0.01 -0.66 -0.04 2.88 2.25 1dg9A1 ASN 15 HB3 0.10 0.25 -0.07 -0.04 2.79 3.03 1dg9A1 ASN 15 HD21 -0.15 0.09 -0.30 -0.04 7.03 6.62 1dg9A1 ASN 15 HD22 -0.00 -0.22 -0.17 -0.04 7.74 7.31 1dg9A1 ILE 16 H 0.08 -0.31 -0.23 -0.55 8.25 7.25 1dg9A1 ILE 16 HA 0.11 0.43 0.82 -0.75 4.18 4.78 1dg9A1 ILE 16 HB 0.12 -0.04 0.04 -0.04 1.89 1.97 1dg9A1 ILE 16 HG12 0.10 -0.02 -0.16 -0.04 1.49 1.37 1dg9A1 ILE 16 HG13 0.14 -0.21 -0.07 -0.04 1.21 1.02 1dg9A1 ILE 16 HG23 0.09 0.11 -0.22 -0.04 0.93 0.87 1dg9A1 ILE 16 HD13 0.16 0.03 -0.05 -0.04 0.88 0.98 1dg9A1 CYS 17 H 0.10 -0.26 0.08 -0.55 8.50 7.87 1dg9A1 CYS 17 HA 0.22 0.39 1.22 -0.75 4.58 5.66 1dg9A1 CYS 17 HB2 0.09 -0.16 0.17 -0.04 2.97 3.03 1dg9A1 CYS 17 HB3 0.20 0.12 0.00 -0.04 2.97 3.26 1dg9A1 ARG 18 H 0.04 -0.11 0.15 -0.55 8.46 7.99 1dg9A1 ARG 18 HA 0.00 0.26 0.43 -0.75 4.34 4.28 1dg9A1 ARG 18 HB2 -0.01 -0.18 0.16 -0.04 1.90 1.83 1dg9A1 ARG 18 HB3 -0.03 0.14 -0.03 -0.04 1.80 1.84 1dg9A1 ARG 18 HG2 -0.06 0.16 -0.06 -0.04 1.67 1.67 1dg9A1 ARG 18 HG3 -0.05 -0.14 0.00 -0.04 1.67 1.44 1dg9A1 ARG 18 HD2 -0.03 0.15 -0.12 -0.04 3.22 3.17 1dg9A1 ARG 18 HD3 -0.05 0.20 -0.50 -0.04 3.22 2.82 1dg9A1 SER 19 H 0.00 -0.11 -0.00 -0.55 8.46 7.81 1dg9A1 SER 19 HA -0.05 0.14 0.30 -0.75 4.49 4.12 1dg9A1 SER 19 HB2 0.01 0.21 -0.14 -0.04 3.95 3.99 1dg9A1 SER 19 HB3 0.02 -0.03 -0.31 -0.04 3.93 3.56 1dg9A1 PRO 20 HA -0.19 0.13 0.28 -0.51 4.44 4.15 1dg9A1 PRO 20 HB2 0.02 0.11 -0.33 -0.04 2.28 2.04 1dg9A1 PRO 20 HB3 -0.02 0.10 -0.13 -0.04 2.02 1.93 1dg9A1 PRO 20 HG2 0.07 0.09 -0.64 -0.04 2.03 1.51 1dg9A1 PRO 20 HG3 0.06 0.27 -0.43 -0.04 2.03 1.90 1dg9A1 PRO 20 HD2 0.02 -0.12 -0.80 -0.04 3.68 2.75 1dg9A1 PRO 20 HD3 -0.00 -0.04 -0.24 -0.04 3.65 3.32 1dg9A1 ILE 21 H -0.02 0.17 -0.51 -0.55 8.25 7.35 1dg9A1 ILE 21 HA 0.01 0.11 0.46 -0.75 4.18 4.01 1dg9A1 ILE 21 HB 0.01 0.08 0.16 -0.04 1.89 2.10 1dg9A1 ILE 21 HG12 0.11 0.04 -0.01 -0.04 1.49 1.59 1dg9A1 ILE 21 HG13 0.09 -0.01 -0.02 -0.04 1.21 1.23 1dg9A1 ILE 21 HG23 0.08 0.00 -0.16 -0.04 0.93 0.81 1dg9A1 ILE 21 HD13 0.22 -0.03 0.00 -0.04 0.88 1.03 1dg9A1 ALA 22 H -0.16 0.48 -0.01 -0.55 8.40 8.17 1dg9A1 ALA 22 HA -0.33 0.06 0.16 -0.75 4.34 3.48 1dg9A1 ALA 22 HB3 -0.59 0.00 0.01 -0.04 1.41 0.80 1dg9A1 GLU 23 H -0.33 0.63 -0.15 -0.55 8.60 8.20 1dg9A1 GLU 23 HA -0.27 0.05 0.45 -0.75 4.29 3.77 1dg9A1 GLU 23 HB2 -0.06 0.01 -0.01 -0.04 2.09 1.99 1dg9A1 GLU 23 HB3 -0.13 0.02 0.04 -0.04 1.99 1.88 1dg9A1 GLU 23 HG2 0.04 0.03 -0.40 -0.04 2.34 1.97 1dg9A1 GLU 23 HG3 0.13 0.01 -0.22 -0.04 2.34 2.22 1dg9A1 ALA 24 H -0.10 0.45 -0.34 -0.55 8.40 7.87 1dg9A1 ALA 24 HA 0.00 0.04 0.42 -0.75 4.34 4.04 1dg9A1 ALA 24 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 1dg9A1 VAL 25 H -0.09 0.52 -0.14 -0.55 8.24 7.98 1dg9A1 VAL 25 HA -0.02 0.05 0.43 -0.75 4.13 3.84 1dg9A1 VAL 25 HB -0.17 0.07 0.09 -0.04 2.12 2.07 1dg9A1 VAL 25 HG13 -0.15 -0.01 -0.30 -0.04 0.97 0.48 1dg9A1 VAL 25 HG23 -0.07 0.00 -0.03 -0.04 0.95 0.81 1dg9A1 PHE 26 H -0.08 0.53 -0.25 -0.55 8.34 7.98 1dg9A1 PHE 26 HA -0.15 0.02 0.37 -0.75 4.62 4.11 1dg9A1 PHE 26 HB2 -0.29 0.02 0.08 -0.04 3.15 2.92 1dg9A1 PHE 26 HB3 -0.05 0.07 0.09 -0.04 3.06 3.13 1dg9A1 PHE 26 HD2 -0.00 -0.01 -0.10 -0.04 7.28 7.13 1dg9A1 PHE 26 HE2 -0.51 0.05 -0.09 -0.04 7.38 6.79 1dg9A1 PHE 26 HZ -1.60 0.05 -0.11 -0.04 7.32 5.62 1dg9A1 ARG 27 H 0.03 0.53 -0.16 -0.55 8.46 8.31 1dg9A1 ARG 27 HA -0.05 0.03 0.36 -0.75 4.34 3.93 1dg9A1 ARG 27 HB2 0.01 0.11 0.10 -0.04 1.90 2.08 1dg9A1 ARG 27 HB3 0.01 -0.04 -0.10 -0.04 1.80 1.63 1dg9A1 ARG 27 HG2 0.10 -0.01 0.01 -0.04 1.67 1.73 1dg9A1 ARG 27 HG3 0.10 0.13 0.02 -0.04 1.67 1.87 1dg9A1 ARG 27 HD2 0.05 0.00 -0.01 -0.04 3.22 3.22 1dg9A1 ARG 27 HD3 0.07 -0.00 -0.02 -0.04 3.22 3.23 1dg9A1 LYS 28 H -0.06 0.47 -0.30 -0.55 8.42 7.98 1dg9A1 LYS 28 HA -0.05 0.02 0.56 -0.75 4.32 4.10 1dg9A1 LYS 28 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 1dg9A1 LYS 28 HB3 -0.04 0.16 0.21 -0.04 1.79 2.08 1dg9A1 LYS 28 HG2 0.01 0.03 0.00 -0.04 1.46 1.47 1dg9A1 LYS 28 HG3 -0.03 -0.02 -0.14 -0.04 1.46 1.23 1dg9A1 LYS 28 HD2 -0.03 -0.10 0.14 -0.04 1.69 1.66 1dg9A1 LYS 28 HD3 -0.01 -0.00 0.07 -0.04 1.68 1.70 1dg9A1 LYS 28 HE2 0.02 0.09 0.00 -0.04 2.99 3.06 1dg9A1 LYS 28 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1dg9A1 LEU 29 H -0.21 0.47 -0.17 -0.55 8.37 7.91 1dg9A1 LEU 29 HA -0.14 0.04 0.21 -0.75 4.35 3.70 1dg9A1 LEU 29 HB2 -0.50 0.11 0.11 -0.04 1.64 1.33 1dg9A1 LEU 29 HB3 -0.31 -0.01 -0.17 -0.04 1.64 1.11 1dg9A1 LEU 29 HG -0.15 0.18 0.01 -0.04 1.64 1.64 1dg9A1 LEU 29 HD13 -0.11 -0.01 -0.18 -0.04 0.93 0.58 1dg9A1 LEU 29 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.69 1dg9A1 VAL 30 H -0.46 0.53 -0.13 -0.55 8.24 7.63 1dg9A1 VAL 30 HA -0.30 0.08 0.48 -0.75 4.13 3.63 1dg9A1 VAL 30 HB -0.43 0.12 0.09 -0.04 2.12 1.86 1dg9A1 VAL 30 HG13 -0.06 -0.02 -0.36 -0.04 0.97 0.49 1dg9A1 VAL 30 HG23 -1.16 0.01 -0.07 -0.04 0.95 -0.31 1dg9A1 THR 31 H -0.13 0.54 -0.33 -0.55 8.28 7.81 1dg9A1 THR 31 HA -0.03 -0.08 0.48 -0.75 4.39 4.00 1dg9A1 THR 31 HB -0.04 0.08 0.21 -0.04 4.32 4.53 1dg9A1 THR 31 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 1dg9A1 ASP 32 H -0.08 0.74 -0.05 -0.55 8.40 8.46 1dg9A1 ASP 32 HA -0.03 0.01 0.45 -0.75 4.63 4.31 1dg9A1 ASP 32 HB2 -0.06 0.08 0.13 -0.04 2.71 2.82 1dg9A1 ASP 32 HB3 -0.04 -0.06 0.09 -0.04 2.70 2.66 1dg9A1 GLN 33 H -0.08 0.27 -0.63 -0.55 8.47 7.48 1dg9A1 GLN 33 HA -0.03 0.17 0.85 -0.75 4.36 4.60 1dg9A1 GLN 33 HB2 -0.08 -0.02 0.05 -0.04 2.15 2.06 1dg9A1 GLN 33 HB3 -0.03 -0.04 0.14 -0.04 2.02 2.05 1dg9A1 GLN 33 HG2 -0.05 -0.01 -0.07 -0.04 2.40 2.23 1dg9A1 GLN 33 HG3 -0.09 0.16 -0.06 -0.04 2.39 2.36 1dg9A1 GLN 33 HE21 -0.07 -0.03 -0.05 -0.04 6.97 6.78 1dg9A1 GLN 33 HE22 -0.08 -0.02 -0.05 -0.04 7.69 7.51 1dg9A1 ASN 34 H -0.02 0.51 -0.40 -0.55 8.53 8.07 1dg9A1 ASN 34 HA 0.01 0.01 0.38 -0.75 4.76 4.39 1dg9A1 ASN 34 HB2 0.00 0.09 -0.32 -0.04 2.88 2.61 1dg9A1 ASN 34 HB3 0.01 -0.05 0.20 -0.04 2.79 2.91 1dg9A1 ASN 34 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 1dg9A1 ASN 34 HD22 -0.00 0.02 -0.12 -0.04 7.74 7.60 1dg9A1 ILE 35 H 0.01 0.50 -0.18 -0.55 8.25 8.02 1dg9A1 ILE 35 HA 0.09 0.23 0.97 -0.75 4.18 4.72 1dg9A1 ILE 35 HB 0.23 -0.06 0.13 -0.04 1.89 2.15 1dg9A1 ILE 35 HG12 -0.00 0.08 -0.12 -0.04 1.49 1.41 1dg9A1 ILE 35 HG13 0.03 -0.07 -0.13 -0.04 1.21 1.00 1dg9A1 ILE 35 HG23 0.07 0.10 -0.12 -0.04 0.93 0.93 1dg9A1 ILE 35 HD13 0.16 -0.01 -0.05 -0.04 0.88 0.94 1dg9A1 SER 36 H 0.05 0.19 -0.11 -0.55 8.46 8.05 1dg9A1 SER 36 HA 0.14 0.05 0.22 -0.75 4.49 4.15 1dg9A1 SER 36 HB2 0.06 0.01 -0.06 -0.04 3.95 3.92 1dg9A1 SER 36 HB3 0.08 0.03 0.00 -0.04 3.93 3.99 1dg9A1 ASP 37 H 0.08 0.11 -0.37 -0.55 8.40 7.67 1dg9A1 ASP 37 HA 0.08 0.07 0.40 -0.75 4.63 4.42 1dg9A1 ASP 37 HB2 0.05 0.05 -0.08 -0.04 2.71 2.69 1dg9A1 ASP 37 HB3 0.04 0.01 0.04 -0.04 2.70 2.75 1dg9A1 ASN 38 H 0.18 0.53 -0.57 -0.55 8.53 8.13 1dg9A1 ASN 38 HA -0.02 0.15 0.87 -0.75 4.76 5.01 1dg9A1 ASN 38 HB2 0.09 0.08 0.07 -0.04 2.88 3.08 1dg9A1 ASN 38 HB3 -0.15 0.19 0.26 -0.04 2.79 3.05 1dg9A1 ASN 38 HD21 0.00 -0.03 -0.23 -0.04 7.03 6.73 1dg9A1 ASN 38 HD22 -0.03 0.04 -0.24 -0.04 7.74 7.46 1dg9A1 TRP 39 H 0.29 0.57 -0.13 -0.55 7.97 8.15 1dg9A1 TRP 39 HA 0.11 0.37 1.15 -0.75 4.62 5.50 1dg9A1 TRP 39 HB2 0.10 -0.02 0.04 -0.04 3.23 3.31 1dg9A1 TRP 39 HB3 0.23 -0.06 -0.16 -0.04 3.23 3.19 1dg9A1 TRP 39 HD1 0.03 0.18 -0.21 -0.04 7.22 7.18 1dg9A1 TRP 39 HE1 0.02 -0.01 -0.08 -0.04 10.20 10.08 1dg9A1 TRP 39 HE3 0.30 0.06 -0.15 -0.04 7.59 7.76 1dg9A1 TRP 39 HZ2 -0.02 0.03 -0.18 -0.04 7.44 7.24 1dg9A1 TRP 39 HZ3 0.22 -0.06 -0.33 -0.04 7.13 6.93 1dg9A1 TRP 39 HH2 -0.14 0.00 -0.16 -0.04 7.19 6.86 1dg9A1 VAL 40 H 0.30 0.68 0.39 -0.55 8.24 9.05 1dg9A1 VAL 40 HA 0.22 0.12 0.82 -0.75 4.13 4.53 1dg9A1 VAL 40 HB 0.07 -0.02 0.11 -0.04 2.12 2.24 1dg9A1 VAL 40 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.90 1dg9A1 VAL 40 HG23 0.03 0.02 -0.13 -0.04 0.95 0.83 1dg9A1 ILE 41 H 0.27 0.26 0.17 -0.55 8.25 8.40 1dg9A1 ILE 41 HA 0.34 0.28 1.07 -0.75 4.18 5.12 1dg9A1 ILE 41 HB 0.26 -0.02 0.07 -0.04 1.89 2.17 1dg9A1 ILE 41 HG12 0.55 0.04 -0.18 -0.04 1.49 1.86 1dg9A1 ILE 41 HG13 0.47 -0.09 -0.75 -0.04 1.21 0.81 1dg9A1 ILE 41 HG23 0.35 -0.01 -0.06 -0.04 0.93 1.17 1dg9A1 ILE 41 HD13 0.27 0.00 -0.16 -0.04 0.88 0.95 1dg9A1 ASP 42 H 0.11 0.55 0.43 -0.55 8.40 8.95 1dg9A1 ASP 42 HA 0.15 0.10 0.55 -0.75 4.63 4.67 1dg9A1 ASP 42 HB2 0.34 0.08 -0.33 -0.04 2.71 2.76 1dg9A1 ASP 42 HB3 0.06 -0.06 -0.07 -0.04 2.70 2.60 1dg9A1 SER 43 H 0.07 0.33 0.22 -0.55 8.46 8.52 1dg9A1 SER 43 HA -0.04 0.24 0.83 -0.75 4.49 4.76 1dg9A1 SER 43 HB2 -0.07 -0.12 0.01 -0.04 3.95 3.73 1dg9A1 SER 43 HB3 -0.06 0.07 -0.07 -0.04 3.93 3.83 1dg9A1 GLY 44 H -0.03 0.57 0.37 -0.55 8.43 8.79 1dg9A1 GLY 44 HA2 0.08 0.20 0.59 -0.51 4.01 4.38 1dg9A1 GLY 44 HA3 -0.01 0.04 0.21 -0.51 4.01 3.74 1dg9A1 ALA 45 H 0.04 0.65 0.39 -0.55 8.40 8.93 1dg9A1 ALA 45 HA 0.03 0.07 0.85 -0.75 4.34 4.54 1dg9A1 ALA 45 HB3 0.06 0.06 -0.22 -0.04 1.41 1.26 1dg9A1 VAL 46 H 0.03 0.37 0.40 -0.55 8.24 8.48 1dg9A1 VAL 46 HA 0.04 0.10 0.55 -0.75 4.13 4.07 1dg9A1 VAL 46 HB 0.02 -0.10 0.26 -0.04 2.12 2.26 1dg9A1 VAL 46 HG13 0.03 0.01 -0.04 -0.04 0.97 0.93 1dg9A1 VAL 46 HG23 0.03 0.01 0.00 -0.04 0.95 0.94 1dg9A1 SER 47 H 0.05 0.40 0.18 -0.55 8.46 8.54 1dg9A1 SER 47 HA 0.07 0.12 0.49 -0.75 4.49 4.42 1dg9A1 SER 47 HB2 0.04 -0.02 0.08 -0.04 3.95 4.00 1dg9A1 SER 47 HB3 0.07 0.15 0.13 -0.04 3.93 4.24 1dg9A1 ASP 48 H 0.11 0.18 0.17 -0.55 8.40 8.32 1dg9A1 ASP 48 HA 0.07 0.20 0.76 -0.75 4.63 4.90 1dg9A1 ASP 48 HB2 0.05 0.04 0.16 -0.04 2.71 2.91 1dg9A1 ASP 48 HB3 0.06 0.07 0.06 -0.04 2.70 2.85 1dg9A1 TRP 49 H 0.29 0.00 -0.17 -0.55 7.97 7.54 1dg9A1 TRP 49 HA -0.00 0.14 0.24 -0.75 4.62 4.25 1dg9A1 TRP 49 HB2 -0.01 -0.03 0.07 -0.04 3.23 3.22 1dg9A1 TRP 49 HB3 -0.02 -0.07 -0.05 -0.04 3.23 3.05 1dg9A1 TRP 49 HD1 -0.04 -0.06 -0.19 -0.04 7.22 6.89 1dg9A1 TRP 49 HE1 -0.02 0.00 -0.03 -0.04 10.20 10.12 1dg9A1 TRP 49 HE3 -0.00 -0.03 0.01 -0.04 7.59 7.53 1dg9A1 TRP 49 HZ2 0.00 0.01 0.00 -0.04 7.44 7.42 1dg9A1 TRP 49 HZ3 0.00 0.02 0.00 -0.04 7.13 7.12 1dg9A1 TRP 49 HH2 0.00 0.02 0.00 -0.04 7.19 7.18 1dg9A1 ASN 50 H 0.13 0.06 -0.37 -0.55 8.53 7.81 1dg9A1 ASN 50 HA -0.13 0.32 1.00 -0.75 4.76 5.20 1dg9A1 ASN 50 HB2 0.09 0.12 -0.03 -0.04 2.88 3.01 1dg9A1 ASN 50 HB3 0.05 0.03 0.09 -0.04 2.79 2.92 1dg9A1 ASN 50 HD21 0.29 -0.05 -0.08 -0.04 7.03 7.15 1dg9A1 ASN 50 HD22 0.06 0.11 -0.01 -0.04 7.74 7.85 1dg9A1 VAL 51 H -0.01 0.29 -0.28 -0.55 8.24 7.69 1dg9A1 VAL 51 HA -0.00 0.01 0.16 -0.75 4.13 3.54 1dg9A1 VAL 51 HB -0.00 0.03 0.04 -0.04 2.12 2.15 1dg9A1 VAL 51 HG13 0.02 0.09 0.03 -0.04 0.97 1.07 1dg9A1 VAL 51 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.78 1dg9A1 GLY 52 H -0.03 0.73 0.23 -0.55 8.43 8.81 1dg9A1 GLY 52 HA2 -0.05 0.01 0.35 -0.51 4.01 3.82 1dg9A1 GLY 52 HA3 -0.04 0.07 0.51 -0.51 4.01 4.04 1dg9A1 ARG 53 H -0.03 0.48 -0.30 -0.55 8.46 8.05 1dg9A1 ARG 53 HA -0.02 0.09 0.66 -0.75 4.34 4.31 1dg9A1 ARG 53 HB2 0.01 0.04 0.09 -0.04 1.90 2.00 1dg9A1 ARG 53 HB3 0.01 0.04 0.04 -0.04 1.80 1.85 1dg9A1 ARG 53 HG2 -0.04 -0.02 -0.02 -0.04 1.67 1.55 1dg9A1 ARG 53 HG3 -0.06 0.14 -0.13 -0.04 1.67 1.58 1dg9A1 ARG 53 HD2 -0.02 -0.09 0.05 -0.04 3.22 3.12 1dg9A1 ARG 53 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 1dg9A1 SER 54 H 0.00 0.07 0.18 -0.55 8.46 8.17 1dg9A1 SER 54 HA 0.02 0.26 0.53 -0.75 4.49 4.54 1dg9A1 SER 54 HB2 0.01 -0.06 -0.02 -0.04 3.95 3.84 1dg9A1 SER 54 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 1dg9A1 PRO 55 HA 0.08 0.00 0.45 -0.51 4.44 4.46 1dg9A1 PRO 55 HB2 0.04 0.01 -0.06 -0.04 2.28 2.22 1dg9A1 PRO 55 HB3 0.08 -0.04 0.00 -0.04 2.02 2.02 1dg9A1 PRO 55 HG2 0.07 -0.00 -0.04 -0.04 2.03 2.02 1dg9A1 PRO 55 HG3 0.13 -0.03 -0.06 -0.04 2.03 2.02 1dg9A1 PRO 55 HD2 0.05 0.09 0.16 -0.04 3.68 3.93 1dg9A1 PRO 55 HD3 0.08 0.49 0.19 -0.04 3.65 4.36 1dg9A1 ASP 56 H 0.09 0.41 0.26 -0.55 8.40 8.61 1dg9A1 ASP 56 HA 0.02 0.15 0.46 -0.75 4.63 4.51 1dg9A1 ASP 56 HB2 0.14 0.01 0.08 -0.04 2.71 2.89 1dg9A1 ASP 56 HB3 0.02 -0.18 0.10 -0.04 2.70 2.59 1dg9A1 PRO 57 HA -0.06 0.16 0.37 -0.51 4.44 4.40 1dg9A1 PRO 57 HB2 -0.09 0.02 -0.02 -0.04 2.28 2.15 1dg9A1 PRO 57 HB3 -0.05 0.10 0.13 -0.04 2.02 2.15 1dg9A1 PRO 57 HG2 -0.08 0.01 0.10 -0.04 2.03 2.03 1dg9A1 PRO 57 HG3 -0.04 0.11 0.10 -0.04 2.03 2.16 1dg9A1 PRO 57 HD2 -0.05 0.03 0.26 -0.04 3.68 3.88 1dg9A1 PRO 57 HD3 -0.02 0.28 0.22 -0.04 3.65 4.09 1dg9A1 ARG 58 H -0.28 0.12 -0.24 -0.55 8.46 7.51 1dg9A1 ARG 58 HA -0.31 0.14 0.51 -0.75 4.34 3.93 1dg9A1 ARG 58 HB2 -1.21 -0.02 -0.05 -0.04 1.90 0.58 1dg9A1 ARG 58 HB3 -1.17 -0.01 -0.08 -0.04 1.80 0.49 1dg9A1 ARG 58 HG2 -0.28 0.00 -0.01 -0.04 1.67 1.34 1dg9A1 ARG 58 HG3 -0.27 -0.02 -0.02 -0.04 1.67 1.32 1dg9A1 ARG 58 HD2 -0.19 -0.01 -0.11 -0.04 3.22 2.87 1dg9A1 ARG 58 HD3 -0.14 0.05 -0.00 -0.04 3.22 3.08 1dg9A1 ALA 59 H -0.28 0.20 -0.31 -0.55 8.40 7.47 1dg9A1 ALA 59 HA 0.00 0.07 0.58 -0.75 4.34 4.24 1dg9A1 ALA 59 HB3 0.11 0.03 0.05 -0.04 1.41 1.56 1dg9A1 VAL 60 H -0.07 0.49 -0.16 -0.55 8.24 7.94 1dg9A1 VAL 60 HA -0.01 0.04 0.36 -0.75 4.13 3.76 1dg9A1 VAL 60 HB -0.05 0.03 0.12 -0.04 2.12 2.18 1dg9A1 VAL 60 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 1dg9A1 VAL 60 HG23 -0.00 0.04 -0.08 -0.04 0.95 0.86 1dg9A1 SER 61 H -0.10 0.55 -0.12 -0.55 8.46 8.24 1dg9A1 SER 61 HA -0.06 0.09 0.41 -0.75 4.49 4.18 1dg9A1 SER 61 HB2 -0.07 -0.01 0.11 -0.04 3.95 3.94 1dg9A1 SER 61 HB3 -0.08 0.04 0.11 -0.04 3.93 3.96 1dg9A1 CYS 62 H -0.09 0.29 -0.48 -0.55 8.50 7.68 1dg9A1 CYS 62 HA -0.06 0.02 0.30 -0.75 4.58 4.10 1dg9A1 CYS 62 HB2 0.03 -0.04 0.08 -0.04 2.97 3.00 1dg9A1 CYS 62 HB3 0.04 0.10 0.17 -0.04 2.97 3.23 1dg9A1 LEU 63 H -0.01 0.58 -0.09 -0.55 8.37 8.30 1dg9A1 LEU 63 HA -0.02 -0.01 0.39 -0.75 4.35 3.94 1dg9A1 LEU 63 HB2 0.01 0.11 0.10 -0.04 1.64 1.82 1dg9A1 LEU 63 HB3 0.01 0.24 -0.21 -0.04 1.64 1.64 1dg9A1 LEU 63 HG 0.05 -0.01 -0.19 -0.04 1.64 1.44 1dg9A1 LEU 63 HD13 0.13 -0.01 -0.04 -0.04 0.93 0.97 1dg9A1 LEU 63 HD23 0.04 0.00 -0.19 -0.04 0.89 0.70 1dg9A1 ARG 64 H -0.04 0.46 -0.25 -0.55 8.46 8.07 1dg9A1 ARG 64 HA -0.04 0.13 0.38 -0.75 4.34 4.06 1dg9A1 ARG 64 HB2 -0.06 0.03 0.14 -0.04 1.90 1.97 1dg9A1 ARG 64 HB3 -0.05 -0.05 0.01 -0.04 1.80 1.67 1dg9A1 ARG 64 HG2 -0.03 -0.03 0.01 -0.04 1.67 1.58 1dg9A1 ARG 64 HG3 -0.03 0.10 0.05 -0.04 1.67 1.76 1dg9A1 ARG 64 HD2 -0.04 -0.05 -0.12 -0.04 3.22 2.97 1dg9A1 ARG 64 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.10 1dg9A1 ASN 65 H -0.12 0.46 -0.22 -0.55 8.53 8.10 1dg9A1 ASN 65 HA -0.17 -0.01 0.36 -0.75 4.76 4.19 1dg9A1 ASN 65 HB2 -0.30 0.20 0.17 -0.04 2.88 2.91 1dg9A1 ASN 65 HB3 -0.41 -0.07 0.04 -0.04 2.79 2.31 1dg9A1 ASN 65 HD21 -0.09 -0.10 -0.04 -0.04 7.03 6.77 1dg9A1 ASN 65 HD22 -0.12 -0.05 0.01 -0.04 7.74 7.54 1dg9A1 HIS 66 H -0.15 0.37 -0.54 -0.55 8.41 7.53 1dg9A1 HIS 66 HA -0.11 0.11 0.74 -0.75 4.63 4.61 1dg9A1 HIS 66 HB2 -0.38 0.03 0.08 -0.04 3.26 2.95 1dg9A1 HIS 66 HB3 -0.09 -0.04 0.15 -0.04 3.20 3.18 1dg9A1 HIS 66 HD2 -0.75 0.22 -0.03 -0.04 6.97 6.36 1dg9A1 HIS 66 HE1 -0.04 -0.04 -0.04 -0.04 7.75 7.60 1dg9A1 GLY 67 H -0.06 0.59 -0.32 -0.55 8.43 8.08 1dg9A1 GLY 67 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 1dg9A1 GLY 67 HA3 0.00 0.01 0.29 -0.51 4.01 3.81 1dg9A1 ILE 68 H 0.01 0.63 -0.14 -0.55 8.25 8.19 1dg9A1 ILE 68 HA 0.02 0.13 0.86 -0.75 4.18 4.44 1dg9A1 ILE 68 HB 0.05 -0.03 -0.03 -0.04 1.89 1.84 1dg9A1 ILE 68 HG12 0.04 0.02 -0.11 -0.04 1.49 1.40 1dg9A1 ILE 68 HG13 0.07 0.22 -0.39 -0.04 1.21 1.07 1dg9A1 ILE 68 HG23 0.04 -0.03 -0.18 -0.04 0.93 0.72 1dg9A1 ILE 68 HD13 0.15 -0.03 -0.09 -0.04 0.88 0.87 1dg9A1 ASN 69 H 0.02 0.20 0.13 -0.55 8.53 8.32 1dg9A1 ASN 69 HA 0.01 0.19 0.83 -0.75 4.76 5.03 1dg9A1 ASN 69 HB2 0.01 0.01 -0.00 -0.04 2.88 2.85 1dg9A1 ASN 69 HB3 0.01 -0.01 0.04 -0.04 2.79 2.79 1dg9A1 ASN 69 HD21 -0.00 0.04 -0.27 -0.04 7.03 6.75 1dg9A1 ASN 69 HD22 0.00 0.01 -0.20 -0.04 7.74 7.52 1dg9A1 THR 70 H 0.02 0.29 0.16 -0.55 8.28 8.20 1dg9A1 THR 70 HA 0.04 0.17 0.63 -0.75 4.39 4.48 1dg9A1 THR 70 HB 0.03 0.12 -0.15 -0.04 4.32 4.28 1dg9A1 THR 70 HG23 0.04 0.01 -0.11 -0.04 1.22 1.11 1dg9A1 ALA 71 H 0.08 0.16 0.06 -0.55 8.40 8.15 1dg9A1 ALA 71 HA 0.04 0.25 0.93 -0.75 4.34 4.81 1dg9A1 ALA 71 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1dg9A1 HIS 72 H 0.16 -0.02 -0.07 -0.55 8.41 7.93 1dg9A1 HIS 72 HA 0.03 0.08 0.39 -0.75 4.63 4.38 1dg9A1 HIS 72 HB2 0.03 -0.04 0.05 -0.04 3.26 3.26 1dg9A1 HIS 72 HB3 0.03 -0.03 -0.07 -0.04 3.20 3.09 1dg9A1 HIS 72 HD2 0.03 0.02 -0.39 -0.04 6.97 6.58 1dg9A1 HIS 72 HE1 0.04 0.05 0.10 -0.04 7.75 7.90 1dg9A1 LYS 73 H -0.63 0.18 0.16 -0.55 8.42 7.57 1dg9A1 LYS 73 HA -0.10 0.27 0.68 -0.75 4.32 4.41 1dg9A1 LYS 73 HB2 -0.17 -0.07 0.09 -0.04 1.87 1.69 1dg9A1 LYS 73 HB3 -0.10 -0.01 -0.07 -0.04 1.79 1.57 1dg9A1 LYS 73 HG2 -0.05 0.09 -0.09 -0.04 1.46 1.36 1dg9A1 LYS 73 HG3 -0.07 0.05 -0.23 -0.04 1.46 1.16 1dg9A1 LYS 73 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.59 1dg9A1 LYS 73 HD3 -0.05 -0.04 0.00 -0.04 1.68 1.55 1dg9A1 LYS 73 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.89 1dg9A1 LYS 73 HE3 -0.05 -0.04 0.03 -0.04 2.99 2.89 1dg9A1 ALA 74 H -0.02 0.77 0.11 -0.55 8.40 8.70 1dg9A1 ALA 74 HA 0.11 -0.04 0.36 -0.75 4.34 4.01 1dg9A1 ALA 74 HB3 0.05 0.04 0.01 -0.04 1.41 1.47 1dg9A1 ARG 75 H 0.11 0.16 0.25 -0.55 8.46 8.43 1dg9A1 ARG 75 HA 0.01 0.11 0.74 -0.75 4.34 4.45 1dg9A1 ARG 75 HB2 0.02 -0.02 0.18 -0.04 1.90 2.05 1dg9A1 ARG 75 HB3 -0.01 0.14 -0.02 -0.04 1.80 1.87 1dg9A1 ARG 75 HG2 0.11 0.11 0.12 -0.04 1.67 1.97 1dg9A1 ARG 75 HG3 0.06 -0.16 -0.25 -0.04 1.67 1.29 1dg9A1 ARG 75 HD2 0.05 0.06 -0.04 -0.04 3.22 3.25 1dg9A1 ARG 75 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 1dg9A1 GLN 76 H 0.03 0.17 0.15 -0.55 8.47 8.27 1dg9A1 GLN 76 HA 0.04 0.11 0.66 -0.75 4.36 4.42 1dg9A1 GLN 76 HB2 0.04 -0.08 0.03 -0.04 2.15 2.10 1dg9A1 GLN 76 HB3 0.03 -0.03 -0.05 -0.04 2.02 1.92 1dg9A1 GLN 76 HG2 0.04 0.31 -0.06 -0.04 2.40 2.65 1dg9A1 GLN 76 HG3 0.05 -0.02 -0.21 -0.04 2.39 2.16 1dg9A1 GLN 76 HE21 0.05 -0.10 0.02 -0.04 6.97 6.89 1dg9A1 GLN 76 HE22 0.06 0.23 0.06 -0.04 7.69 8.00 1dg9A1 VAL 77 H 0.01 0.68 0.25 -0.55 8.24 8.63 1dg9A1 VAL 77 HA -0.05 0.01 0.33 -0.75 4.13 3.67 1dg9A1 VAL 77 HB -0.00 0.06 0.03 -0.04 2.12 2.16 1dg9A1 VAL 77 HG13 -0.24 0.01 -0.14 -0.04 0.97 0.55 1dg9A1 VAL 77 HG23 -0.08 -0.02 -0.25 -0.04 0.95 0.56 1dg9A1 THR 78 H -0.05 0.10 0.19 -0.55 8.28 7.97 1dg9A1 THR 78 HA 0.07 0.29 0.92 -0.75 4.39 4.92 1dg9A1 THR 78 HB 0.06 -0.07 0.16 -0.04 4.32 4.43 1dg9A1 THR 78 HG23 0.03 0.08 -0.13 -0.04 1.22 1.16 1dg9A1 LYS 79 H 0.11 0.22 0.14 -0.55 8.42 8.33 1dg9A1 LYS 79 HA 0.41 0.15 0.32 -0.75 4.32 4.44 1dg9A1 LYS 79 HB2 0.09 -0.02 0.10 -0.04 1.87 2.00 1dg9A1 LYS 79 HB3 0.12 0.07 -0.02 -0.04 1.79 1.91 1dg9A1 LYS 79 HG2 0.12 0.09 -0.04 -0.04 1.46 1.58 1dg9A1 LYS 79 HG3 0.11 -0.06 0.03 -0.04 1.46 1.50 1dg9A1 LYS 79 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 1dg9A1 LYS 79 HD3 0.04 0.08 -0.01 -0.04 1.68 1.75 1dg9A1 LYS 79 HE2 0.01 0.08 -0.02 -0.04 2.99 3.02 1dg9A1 LYS 79 HE3 0.04 -0.05 0.00 -0.04 2.99 2.94 1dg9A1 GLU 80 H 0.08 0.08 -0.17 -0.55 8.60 8.04 1dg9A1 GLU 80 HA 0.08 0.16 0.46 -0.75 4.29 4.23 1dg9A1 GLU 80 HB2 0.04 -0.02 -0.03 -0.04 2.09 2.05 1dg9A1 GLU 80 HB3 0.03 0.08 -0.02 -0.04 1.99 2.04 1dg9A1 GLU 80 HG2 0.03 0.07 -0.01 -0.04 2.34 2.39 1dg9A1 GLU 80 HG3 0.04 0.06 -0.01 -0.04 2.34 2.38 1dg9A1 ASP 81 H 0.01 0.14 -0.38 -0.55 8.40 7.63 1dg9A1 ASP 81 HA 0.21 0.05 0.34 -0.75 4.63 4.48 1dg9A1 ASP 81 HB2 -0.37 0.32 0.10 -0.04 2.71 2.72 1dg9A1 ASP 81 HB3 -0.29 0.01 -0.07 -0.04 2.70 2.31 1dg9A1 PHE 82 H 0.03 0.30 -0.48 -0.55 8.34 7.63 1dg9A1 PHE 82 HA 0.05 0.07 0.33 -0.75 4.62 4.32 1dg9A1 PHE 82 HB2 0.02 0.15 0.02 -0.04 3.15 3.30 1dg9A1 PHE 82 HB3 0.02 -0.02 0.09 -0.04 3.06 3.10 1dg9A1 PHE 82 HD2 0.02 0.05 -0.03 -0.04 7.28 7.28 1dg9A1 PHE 82 HE2 0.00 -0.04 -0.21 -0.04 7.38 7.10 1dg9A1 PHE 82 HZ 0.00 -0.07 -0.09 -0.04 7.32 7.12 1dg9A1 VAL 83 H 0.12 0.39 -0.27 -0.55 8.24 7.93 1dg9A1 VAL 83 HA 0.07 0.20 1.21 -0.75 4.13 4.86 1dg9A1 VAL 83 HB 0.03 0.02 0.13 -0.04 2.12 2.26 1dg9A1 VAL 83 HG13 0.07 0.09 -0.16 -0.04 0.97 0.94 1dg9A1 VAL 83 HG23 0.05 -0.02 0.04 -0.04 0.95 0.99 1dg9A1 THR 84 H 0.05 0.20 -0.11 -0.55 8.28 7.86 1dg9A1 THR 84 HA -0.08 0.29 1.03 -0.75 4.39 4.88 1dg9A1 THR 84 HB -0.20 -0.01 0.02 -0.04 4.32 4.09 1dg9A1 THR 84 HG23 -0.03 0.07 -0.12 -0.04 1.22 1.09 1dg9A1 PHE 85 H 0.16 0.36 -0.02 -0.55 8.34 8.29 1dg9A1 PHE 85 HA -0.01 0.17 0.85 -0.75 4.62 4.88 1dg9A1 PHE 85 HB2 -0.08 0.09 -0.05 -0.04 3.15 3.08 1dg9A1 PHE 85 HB3 -0.03 0.00 -0.21 -0.04 3.06 2.78 1dg9A1 PHE 85 HD2 -0.03 0.02 -0.23 -0.04 7.28 7.00 1dg9A1 PHE 85 HE2 0.01 -0.01 -0.25 -0.04 7.38 7.10 1dg9A1 PHE 85 HZ 0.02 -0.01 -0.20 -0.04 7.32 7.09 1dg9A1 ASP 86 H 0.14 0.18 0.19 -0.55 8.40 8.36 1dg9A1 ASP 86 HA -0.13 0.17 0.42 -0.75 4.63 4.35 1dg9A1 ASP 86 HB2 0.18 0.12 0.25 -0.04 2.71 3.22 1dg9A1 ASP 86 HB3 -0.43 0.01 0.06 -0.04 2.70 2.30 1dg9A1 TYR 87 H 0.23 0.29 0.16 -0.55 8.29 8.42 1dg9A1 TYR 87 HA 0.05 0.27 1.14 -0.75 4.56 5.26 1dg9A1 TYR 87 HB2 -0.01 -0.09 0.06 -0.04 3.06 2.98 1dg9A1 TYR 87 HB3 -0.10 -0.02 -0.13 -0.04 2.98 2.69 1dg9A1 TYR 87 HD2 0.25 0.03 -0.02 -0.04 7.15 7.37 1dg9A1 TYR 87 HE2 0.17 0.00 -0.03 -0.04 6.85 6.94 1dg9A1 ILE 88 H 0.03 0.95 0.30 -0.55 8.25 8.98 1dg9A1 ILE 88 HA -0.25 0.21 1.00 -0.75 4.18 4.39 1dg9A1 ILE 88 HB -0.02 0.01 0.02 -0.04 1.89 1.86 1dg9A1 ILE 88 HG12 -0.30 -0.03 -0.15 -0.04 1.49 0.97 1dg9A1 ILE 88 HG13 -0.07 -0.00 -0.53 -0.04 1.21 0.56 1dg9A1 ILE 88 HG23 -0.16 -0.03 -0.19 -0.04 0.93 0.51 1dg9A1 ILE 88 HD13 -0.21 0.02 -0.27 -0.04 0.88 0.38 1dg9A1 LEU 89 H -0.37 0.61 0.31 -0.55 8.37 8.38 1dg9A1 LEU 89 HA -0.10 0.44 1.24 -0.75 4.35 5.18 1dg9A1 LEU 89 HB2 -0.42 -0.06 0.10 -0.04 1.64 1.22 1dg9A1 LEU 89 HB3 -0.16 -0.05 -0.05 -0.04 1.64 1.34 1dg9A1 LEU 89 HG -0.50 -0.05 -0.36 -0.04 1.64 0.69 1dg9A1 LEU 89 HD13 -1.44 0.01 -0.12 -0.04 0.93 -0.66 1dg9A1 LEU 89 HD23 -0.12 0.05 -0.23 -0.04 0.89 0.54 1dg9A1 CYS 90 H -0.02 0.60 0.38 -0.55 8.50 8.91 1dg9A1 CYS 90 HA -0.01 0.30 1.24 -0.75 4.58 5.36 1dg9A1 CYS 90 HB2 -0.00 -0.26 0.11 -0.04 2.97 2.79 1dg9A1 CYS 90 HB3 -0.02 0.06 -0.13 -0.04 2.97 2.84 1dg9A1 MET 91 H 0.00 0.16 0.36 -0.55 8.47 8.44 1dg9A1 MET 91 HA 0.00 0.19 0.68 -0.75 4.52 4.63 1dg9A1 MET 91 HB2 -0.00 -0.16 0.24 -0.04 2.15 2.19 1dg9A1 MET 91 HB3 -0.01 0.16 0.16 -0.04 2.03 2.30 1dg9A1 MET 91 HG2 0.00 0.34 0.25 -0.04 2.63 3.18 1dg9A1 MET 91 HG3 -0.01 -0.23 0.09 -0.04 2.56 2.37 1dg9A1 MET 91 HE3 0.03 0.03 -0.16 -0.04 2.10 1.94 1dg9A1 ASP 92 H 0.00 0.01 0.20 -0.55 8.40 8.07 1dg9A1 ASP 92 HA -0.00 0.31 0.76 -0.75 4.63 4.95 1dg9A1 ASP 92 HB2 -0.00 0.00 0.22 -0.04 2.71 2.89 1dg9A1 ASP 92 HB3 -0.00 0.21 -0.10 -0.04 2.70 2.77 1dg9A1 GLU 93 H -0.00 0.24 0.17 -0.55 8.60 8.47 1dg9A1 GLU 93 HA 0.00 0.16 0.40 -0.75 4.29 4.10 1dg9A1 GLU 93 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 1dg9A1 GLU 93 HB3 0.00 0.11 0.08 -0.04 1.99 2.14 1dg9A1 GLU 93 HG2 -0.00 0.10 0.02 -0.04 2.34 2.42 1dg9A1 GLU 93 HG3 -0.00 -0.12 0.13 -0.04 2.34 2.30 1dg9A1 SER 94 H 0.00 0.08 -0.07 -0.55 8.46 7.92 1dg9A1 SER 94 HA 0.00 0.18 0.41 -0.75 4.49 4.33 1dg9A1 SER 94 HB2 0.00 -0.13 0.02 -0.04 3.95 3.80 1dg9A1 SER 94 HB3 0.00 0.08 -0.06 -0.04 3.93 3.92 1dg9A1 ASN 95 H 0.01 0.01 -0.30 -0.55 8.53 7.70 1dg9A1 ASN 95 HA 0.01 0.07 0.40 -0.75 4.76 4.50 1dg9A1 ASN 95 HB2 0.01 0.13 0.05 -0.04 2.88 3.02 1dg9A1 ASN 95 HB3 0.01 0.09 -0.07 -0.04 2.79 2.78 1dg9A1 ASN 95 HD21 0.01 -0.14 -0.00 -0.04 7.03 6.85 1dg9A1 ASN 95 HD22 0.01 0.13 -0.07 -0.04 7.74 7.77 1dg9A1 LEU 96 H 0.01 0.28 -0.33 -0.55 8.37 7.78 1dg9A1 LEU 96 HA 0.03 0.06 0.31 -0.75 4.35 3.99 1dg9A1 LEU 96 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.56 1dg9A1 LEU 96 HB3 0.01 0.06 0.14 -0.04 1.64 1.81 1dg9A1 LEU 96 HG 0.01 0.04 -0.17 -0.04 1.64 1.48 1dg9A1 LEU 96 HD13 0.02 0.02 -0.21 -0.04 0.93 0.72 1dg9A1 LEU 96 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1dg9A1 ARG 97 H 0.01 0.67 -0.00 -0.55 8.46 8.58 1dg9A1 ARG 97 HA 0.00 0.06 0.33 -0.75 4.34 3.98 1dg9A1 ARG 97 HB2 0.00 0.01 0.11 -0.04 1.90 1.98 1dg9A1 ARG 97 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 1dg9A1 ARG 97 HG2 -0.00 0.02 0.03 -0.04 1.67 1.67 1dg9A1 ARG 97 HG3 0.00 0.21 0.10 -0.04 1.67 1.94 1dg9A1 ARG 97 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.12 1dg9A1 ARG 97 HD3 -0.00 0.04 -0.01 -0.04 3.22 3.20 1dg9A1 ASP 98 H 0.02 0.48 -0.27 -0.55 8.40 8.09 1dg9A1 ASP 98 HA 0.02 0.04 0.38 -0.75 4.63 4.31 1dg9A1 ASP 98 HB2 0.03 0.00 0.17 -0.04 2.71 2.87 1dg9A1 ASP 98 HB3 0.04 -0.01 0.04 -0.04 2.70 2.72 1dg9A1 LEU 99 H 0.05 0.61 -0.11 -0.55 8.37 8.38 1dg9A1 LEU 99 HA 0.19 0.02 0.36 -0.75 4.35 4.16 1dg9A1 LEU 99 HB2 0.10 0.08 -0.00 -0.04 1.64 1.78 1dg9A1 LEU 99 HB3 0.28 -0.00 -0.10 -0.04 1.64 1.78 1dg9A1 LEU 99 HG 0.07 0.13 0.04 -0.04 1.64 1.83 1dg9A1 LEU 99 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.67 1dg9A1 LEU 99 HD23 0.11 -0.01 -0.12 -0.04 0.89 0.83 1dg9A1 ASN 100 H 0.03 0.54 -0.19 -0.55 8.53 8.36 1dg9A1 ASN 100 HA -0.04 0.07 0.51 -0.75 4.76 4.55 1dg9A1 ASN 100 HB2 -0.00 0.08 0.13 -0.04 2.88 3.04 1dg9A1 ASN 100 HB3 -0.02 -0.01 -0.02 -0.04 2.79 2.70 1dg9A1 ASN 100 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.92 1dg9A1 ASN 100 HD22 0.01 -0.03 -0.11 -0.04 7.74 7.57 1dg9A1 ARG 101 H -0.01 0.43 -0.28 -0.55 8.46 8.04 1dg9A1 ARG 101 HA -0.04 0.04 0.38 -0.75 4.34 3.97 1dg9A1 ARG 101 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.93 1dg9A1 ARG 101 HB3 -0.01 0.15 0.21 -0.04 1.80 2.12 1dg9A1 ARG 101 HG2 -0.02 0.01 -0.31 -0.04 1.67 1.31 1dg9A1 ARG 101 HG3 -0.02 -0.01 -0.00 -0.04 1.67 1.59 1dg9A1 ARG 101 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.12 1dg9A1 ARG 101 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1dg9A1 LYS 102 H -0.04 0.44 -0.11 -0.55 8.42 8.16 1dg9A1 LYS 102 HA -0.07 0.04 0.40 -0.75 4.32 3.93 1dg9A1 LYS 102 HB2 0.09 0.05 0.07 -0.04 1.87 2.04 1dg9A1 LYS 102 HB3 0.06 -0.06 -0.02 -0.04 1.79 1.72 1dg9A1 LYS 102 HG2 0.02 -0.04 -0.00 -0.04 1.46 1.40 1dg9A1 LYS 102 HG3 0.06 0.22 0.07 -0.04 1.46 1.77 1dg9A1 LYS 102 HD2 0.12 -0.02 -0.04 -0.04 1.69 1.70 1dg9A1 LYS 102 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.67 1dg9A1 LYS 102 HE2 0.18 -0.02 -0.09 -0.04 2.99 3.01 1dg9A1 LYS 102 HE3 0.10 0.08 -0.01 -0.04 2.99 3.12 1dg9A1 SER 103 H -0.38 0.53 -0.29 -0.55 8.46 7.78 1dg9A1 SER 103 HA -1.19 -0.03 0.28 -0.75 4.49 2.80 1dg9A1 SER 103 HB2 -0.43 -0.03 0.08 -0.04 3.95 3.53 1dg9A1 SER 103 HB3 -0.72 0.01 0.09 -0.04 3.93 3.26 1dg9A1 ASN 104 H -0.18 0.35 -0.53 -0.55 8.53 7.62 1dg9A1 ASN 104 HA -0.10 0.10 0.48 -0.75 4.76 4.49 1dg9A1 ASN 104 HB2 -0.08 0.26 0.13 -0.04 2.88 3.15 1dg9A1 ASN 104 HB3 -0.06 -0.08 0.00 -0.04 2.79 2.61 1dg9A1 ASN 104 HD21 -0.04 -0.10 -0.03 -0.04 7.03 6.81 1dg9A1 ASN 104 HD22 -0.05 -0.04 0.08 -0.04 7.74 7.69 1dg9A1 GLN 105 H -0.13 0.40 -0.30 -0.55 8.47 7.89 1dg9A1 GLN 105 HA -0.05 0.04 0.46 -0.75 4.36 4.06 1dg9A1 GLN 105 HB2 -0.06 0.16 0.08 -0.04 2.15 2.29 1dg9A1 GLN 105 HB3 -0.02 -0.10 0.14 -0.04 2.02 2.00 1dg9A1 GLN 105 HG2 -0.03 -0.03 0.02 -0.04 2.40 2.32 1dg9A1 GLN 105 HG3 -0.05 0.09 0.04 -0.04 2.39 2.43 1dg9A1 GLN 105 HE21 0.00 -0.05 0.00 -0.04 6.97 6.88 1dg9A1 GLN 105 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1dg9A1 VAL 106 H -0.13 0.35 -1.07 -0.55 8.24 6.85 1dg9A1 VAL 106 HA -0.02 -0.04 0.74 -0.75 4.13 4.06 1dg9A1 VAL 106 HB -0.16 0.35 0.18 -0.04 2.12 2.44 1dg9A1 VAL 106 HG13 0.06 -0.06 -0.22 -0.04 0.97 0.70 1dg9A1 VAL 106 HG23 -0.13 -0.01 -0.09 -0.04 0.95 0.68 1dg9A1 LYS 107 H -0.01 0.08 0.08 -0.55 8.42 8.02 1dg9A1 LYS 107 HA -0.02 0.16 0.48 -0.75 4.32 4.19 1dg9A1 LYS 107 HB2 -0.01 0.02 0.08 -0.04 1.87 1.93 1dg9A1 LYS 107 HB3 -0.00 -0.10 0.14 -0.04 1.79 1.79 1dg9A1 LYS 107 HG2 -0.01 0.05 -0.31 -0.04 1.46 1.15 1dg9A1 LYS 107 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1dg9A1 LYS 107 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.63 1dg9A1 LYS 107 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 1dg9A1 LYS 107 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1dg9A1 LYS 107 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1dg9A1 ASN 108 H 0.01 0.03 -0.06 -0.55 8.53 7.96 1dg9A1 ASN 108 HA -0.00 0.23 0.67 -0.75 4.76 4.91 1dg9A1 ASN 108 HB2 0.01 0.02 0.23 -0.04 2.88 3.10 1dg9A1 ASN 108 HB3 0.00 0.05 0.08 -0.04 2.79 2.88 1dg9A1 ASN 108 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 1dg9A1 ASN 108 HD22 0.00 0.06 -0.02 -0.04 7.74 7.74 1dg9A1 CYS 109 H -0.01 0.32 -0.59 -0.55 8.50 7.68 1dg9A1 CYS 109 HA 0.07 0.01 0.38 -0.75 4.58 4.29 1dg9A1 CYS 109 HB2 -0.05 0.06 0.04 -0.04 2.97 2.97 1dg9A1 CYS 109 HB3 -0.02 0.05 0.06 -0.04 2.97 3.02 1dg9A1 ARG 110 H 0.07 0.50 0.42 -0.55 8.46 8.90 1dg9A1 ARG 110 HA 0.00 0.18 0.97 -0.75 4.34 4.74 1dg9A1 ARG 110 HB2 -0.01 -0.07 0.11 -0.04 1.90 1.89 1dg9A1 ARG 110 HB3 0.01 0.04 -0.05 -0.04 1.80 1.75 1dg9A1 ARG 110 HG2 -0.01 0.04 -0.03 -0.04 1.67 1.63 1dg9A1 ARG 110 HG3 0.02 0.04 -0.14 -0.04 1.67 1.55 1dg9A1 ARG 110 HD2 -0.04 0.03 -0.41 -0.04 3.22 2.76 1dg9A1 ARG 110 HD3 -0.04 -0.08 -0.06 -0.04 3.22 3.00 1dg9A1 ALA 111 H 0.10 0.12 0.18 -0.55 8.40 8.25 1dg9A1 ALA 111 HA -0.03 0.28 0.59 -0.75 4.34 4.43 1dg9A1 ALA 111 HB3 0.10 -0.04 -0.12 -0.04 1.41 1.31 1dg9A1 LYS 112 H -0.14 0.63 0.28 -0.55 8.42 8.63 1dg9A1 LYS 112 HA 0.02 0.12 0.75 -0.75 4.32 4.46 1dg9A1 LYS 112 HB2 -0.07 0.09 0.13 -0.04 1.87 1.98 1dg9A1 LYS 112 HB3 -0.03 -0.03 0.24 -0.04 1.79 1.93 1dg9A1 LYS 112 HG2 0.12 -0.05 -0.24 -0.04 1.46 1.25 1dg9A1 LYS 112 HG3 0.06 0.01 0.04 -0.04 1.46 1.53 1dg9A1 LYS 112 HD2 0.17 0.05 -0.01 -0.04 1.69 1.86 1dg9A1 LYS 112 HD3 0.37 -0.03 -0.07 -0.04 1.68 1.90 1dg9A1 LYS 112 HE2 0.12 -0.04 -0.08 -0.04 2.99 2.95 1dg9A1 LYS 112 HE3 0.09 0.01 -0.03 -0.04 2.99 3.03 1dg9A1 ILE 113 H 0.05 0.23 0.13 -0.55 8.25 8.11 1dg9A1 ILE 113 HA 0.05 0.28 1.08 -0.75 4.18 4.83 1dg9A1 ILE 113 HB 0.06 0.00 0.11 -0.04 1.89 2.02 1dg9A1 ILE 113 HG12 0.13 -0.05 -0.21 -0.04 1.49 1.33 1dg9A1 ILE 113 HG13 0.11 0.08 -0.51 -0.04 1.21 0.86 1dg9A1 ILE 113 HG23 0.06 -0.04 -0.19 -0.04 0.93 0.72 1dg9A1 ILE 113 HD13 0.21 -0.01 -0.15 -0.04 0.88 0.89 1dg9A1 GLU 114 H 0.03 0.75 0.38 -0.55 8.60 9.22 1dg9A1 GLU 114 HA 0.04 0.09 0.72 -0.75 4.29 4.38 1dg9A1 GLU 114 HB2 0.06 0.03 0.06 -0.04 2.09 2.20 1dg9A1 GLU 114 HB3 0.06 0.11 -0.01 -0.04 1.99 2.10 1dg9A1 GLU 114 HG2 0.16 -0.06 -0.53 -0.04 2.34 1.87 1dg9A1 GLU 114 HG3 0.18 -0.02 -0.19 -0.04 2.34 2.27 1dg9A1 LEU 115 H 0.02 0.18 0.14 -0.55 8.37 8.17 1dg9A1 LEU 115 HA 0.02 0.06 0.69 -0.75 4.35 4.36 1dg9A1 LEU 115 HB2 0.01 0.03 0.10 -0.04 1.64 1.73 1dg9A1 LEU 115 HB3 0.01 0.03 -0.01 -0.04 1.64 1.64 1dg9A1 LEU 115 HG 0.01 0.01 -0.03 -0.04 1.64 1.59 1dg9A1 LEU 115 HD13 -0.00 0.03 -0.07 -0.04 0.93 0.85 1dg9A1 LEU 115 HD23 0.01 -0.01 -0.33 -0.04 0.89 0.52 1dg9A1 LEU 116 H 0.02 0.65 0.33 -0.55 8.37 8.82 1dg9A1 LEU 116 HA 0.08 0.15 0.29 -0.75 4.35 4.11 1dg9A1 LEU 116 HB2 0.03 -0.01 -0.05 -0.04 1.64 1.56 1dg9A1 LEU 116 HB3 0.02 -0.02 0.06 -0.04 1.64 1.66 1dg9A1 LEU 116 HG 0.02 0.01 -0.29 -0.04 1.64 1.33 1dg9A1 LEU 116 HD13 -0.02 0.02 -0.13 -0.04 0.93 0.76 1dg9A1 LEU 116 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 1dg9A1 GLY 117 H 0.03 0.14 -0.06 -0.55 8.43 8.00 1dg9A1 GLY 117 HA2 0.04 0.01 0.27 -0.51 4.01 3.82 1dg9A1 GLY 117 HA3 0.02 0.34 0.33 -0.51 4.01 4.18 1dg9A1 SER 118 H 0.04 0.29 -0.78 -0.55 8.46 7.46 1dg9A1 SER 118 HA -0.05 0.05 0.27 -0.75 4.49 4.02 1dg9A1 SER 118 HB2 -0.13 0.01 0.10 -0.04 3.95 3.89 1dg9A1 SER 118 HB3 -0.05 -0.16 0.06 -0.04 3.93 3.74 1dg9A1 TYR 119 H 0.18 0.37 -0.53 -0.55 8.29 7.76 1dg9A1 TYR 119 HA 0.04 0.20 0.76 -0.75 4.56 4.81 1dg9A1 TYR 119 HB2 0.04 0.11 0.09 -0.04 3.06 3.26 1dg9A1 TYR 119 HB3 0.08 -0.05 0.09 -0.04 2.98 3.06 1dg9A1 TYR 119 HD2 0.05 0.06 -0.08 -0.04 7.15 7.15 1dg9A1 TYR 119 HE2 0.07 -0.00 -0.10 -0.04 6.85 6.78 1dg9A1 ASP 120 H 0.06 0.48 -0.27 -0.55 8.40 8.13 1dg9A1 ASP 120 HA 0.06 0.12 0.34 -0.75 4.63 4.39 1dg9A1 ASP 120 HB2 0.03 0.07 0.08 -0.04 2.71 2.84 1dg9A1 ASP 120 HB3 0.02 -0.05 0.05 -0.04 2.70 2.67 1dg9A1 PRO 121 HA 0.02 0.14 0.39 -0.51 4.44 4.48 1dg9A1 PRO 121 HB2 0.01 -0.00 0.00 -0.04 2.28 2.26 1dg9A1 PRO 121 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 1dg9A1 PRO 121 HG2 0.01 -0.04 0.07 -0.04 2.03 2.04 1dg9A1 PRO 121 HG3 0.02 0.10 0.10 -0.04 2.03 2.22 1dg9A1 PRO 121 HD2 0.02 -0.08 0.13 -0.04 3.68 3.72 1dg9A1 PRO 121 HD3 0.06 0.43 0.26 -0.04 3.65 4.36 1dg9A1 GLN 122 H 0.01 0.04 -0.34 -0.55 8.47 7.63 1dg9A1 GLN 122 HA 0.00 0.25 0.67 -0.75 4.36 4.53 1dg9A1 GLN 122 HB2 0.00 -0.08 -0.03 -0.04 2.15 2.00 1dg9A1 GLN 122 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 1dg9A1 GLN 122 HG2 0.00 0.08 -0.09 -0.04 2.40 2.35 1dg9A1 GLN 122 HG3 0.00 -0.03 -0.05 -0.04 2.39 2.26 1dg9A1 GLN 122 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1dg9A1 GLN 122 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.64 1dg9A1 LYS 123 H 0.01 0.50 -0.53 -0.55 8.42 7.85 1dg9A1 LYS 123 HA -0.00 0.15 0.22 -0.75 4.32 3.94 1dg9A1 LYS 123 HB2 -0.00 0.21 -0.17 -0.04 1.87 1.87 1dg9A1 LYS 123 HB3 -0.00 -0.09 0.09 -0.04 1.79 1.74 1dg9A1 LYS 123 HG2 0.00 0.08 -0.55 -0.04 1.46 0.95 1dg9A1 LYS 123 HG3 -0.00 -0.03 -0.20 -0.04 1.46 1.19 1dg9A1 LYS 123 HD2 -0.01 -0.09 -0.04 -0.04 1.69 1.52 1dg9A1 LYS 123 HD3 -0.00 0.14 -0.06 -0.04 1.68 1.71 1dg9A1 LYS 123 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1dg9A1 LYS 123 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.86 1dg9A1 GLN 124 H 0.00 0.04 -0.38 -0.55 8.47 7.58 1dg9A1 GLN 124 HA -0.00 0.09 0.72 -0.75 4.36 4.42 1dg9A1 GLN 124 HB2 -0.01 -0.04 0.14 -0.04 2.15 2.21 1dg9A1 GLN 124 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.05 1dg9A1 GLN 124 HG2 -0.00 0.06 -0.03 -0.04 2.40 2.39 1dg9A1 GLN 124 HG3 -0.00 0.02 -0.12 -0.04 2.39 2.25 1dg9A1 GLN 124 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1dg9A1 GLN 124 HE22 -0.00 0.08 -0.01 -0.04 7.69 7.72 1dg9A1 LEU 125 H -0.00 0.30 0.12 -0.55 8.37 8.24 1dg9A1 LEU 125 HA -0.00 0.11 0.04 -0.75 4.35 3.74 1dg9A1 LEU 125 HB2 -0.00 0.02 0.09 -0.04 1.64 1.70 1dg9A1 LEU 125 HB3 -0.00 -0.10 -0.28 -0.04 1.64 1.22 1dg9A1 LEU 125 HG -0.01 0.14 -0.09 -0.04 1.64 1.65 1dg9A1 LEU 125 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1dg9A1 LEU 125 HD23 -0.01 -0.04 -0.18 -0.04 0.89 0.62 1dg9A1 ILE 126 H -0.00 0.09 -0.17 -0.55 8.25 7.62 1dg9A1 ILE 126 HA -0.00 0.22 1.01 -0.75 4.18 4.65 1dg9A1 ILE 126 HB -0.01 0.02 0.02 -0.04 1.89 1.88 1dg9A1 ILE 126 HG12 -0.00 0.04 -0.01 -0.04 1.49 1.48 1dg9A1 ILE 126 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.17 1dg9A1 ILE 126 HG23 -0.01 -0.04 -0.19 -0.04 0.93 0.65 1dg9A1 ILE 126 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.74 1dg9A1 ILE 127 H -0.01 0.57 0.26 -0.55 8.25 8.52 1dg9A1 ILE 127 HA -0.02 0.15 0.76 -0.75 4.18 4.31 1dg9A1 ILE 127 HB -0.02 -0.09 0.24 -0.04 1.89 1.98 1dg9A1 ILE 127 HG12 -0.03 0.08 -0.08 -0.04 1.49 1.42 1dg9A1 ILE 127 HG13 -0.01 0.04 -0.17 -0.04 1.21 1.03 1dg9A1 ILE 127 HG23 -0.04 -0.00 -0.06 -0.04 0.93 0.78 1dg9A1 ILE 127 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.72 1dg9A1 GLU 128 H -0.03 0.25 0.06 -0.55 8.60 8.33 1dg9A1 GLU 128 HA -0.02 -0.02 0.38 -0.75 4.29 3.87 1dg9A1 GLU 128 HB2 -0.04 0.02 -0.03 -0.04 2.09 2.00 1dg9A1 GLU 128 HB3 -0.02 0.03 -0.05 -0.04 1.99 1.91 1dg9A1 GLU 128 HG2 -0.02 0.06 -0.04 -0.04 2.34 2.31 1dg9A1 GLU 128 HG3 -0.01 0.06 -0.00 -0.04 2.34 2.35 1dg9A1 ASP 129 H -0.01 0.11 0.18 -0.55 8.40 8.13 1dg9A1 ASP 129 HA -0.04 0.01 0.40 -0.75 4.63 4.24 1dg9A1 ASP 129 HB2 0.01 -0.01 0.20 -0.04 2.71 2.86 1dg9A1 ASP 129 HB3 0.03 0.08 0.21 -0.04 2.70 2.98 1dg9A1 PRO 130 HA -0.16 0.19 0.46 -0.51 4.44 4.43 1dg9A1 PRO 130 HB2 -1.38 0.02 -0.09 -0.04 2.28 0.79 1dg9A1 PRO 130 HB3 -0.52 0.14 -0.11 -0.04 2.02 1.49 1dg9A1 PRO 130 HG2 -0.85 -0.01 -0.12 -0.04 2.03 1.01 1dg9A1 PRO 130 HG3 -0.52 0.11 -0.04 -0.04 2.03 1.54 1dg9A1 PRO 130 HD2 -0.09 -0.08 0.15 -0.04 3.68 3.62 1dg9A1 PRO 130 HD3 -0.14 0.19 0.23 -0.04 3.65 3.89 1dg9A1 TYR 131 H 0.04 0.02 -0.28 -0.55 8.29 7.52 1dg9A1 TYR 131 HA 0.04 0.06 0.36 -0.75 4.56 4.27 1dg9A1 TYR 131 HB2 -0.10 -0.13 0.09 -0.04 3.06 2.88 1dg9A1 TYR 131 HB3 -0.27 0.01 0.06 -0.04 2.98 2.74 1dg9A1 TYR 131 HD2 -0.91 -0.05 -0.12 -0.04 7.15 6.03 1dg9A1 TYR 131 HE2 -0.23 0.04 -0.03 -0.04 6.85 6.58 1dg9A1 TYR 132 H 0.15 0.06 -0.23 -0.55 8.29 7.73 1dg9A1 TYR 132 HA 0.00 0.23 0.67 -0.75 4.56 4.70 1dg9A1 TYR 132 HB2 0.07 -0.03 0.04 -0.04 3.06 3.11 1dg9A1 TYR 132 HB3 0.06 0.05 0.17 -0.04 2.98 3.22 1dg9A1 TYR 132 HD2 0.12 0.02 0.00 -0.04 7.15 7.25 1dg9A1 TYR 132 HE2 0.12 0.00 -0.02 -0.04 6.85 6.92 1dg9A1 GLY 133 H 0.03 0.40 -0.61 -0.55 8.43 7.70 1dg9A1 GLY 133 HA2 0.07 0.15 0.68 -0.51 4.01 4.40 1dg9A1 GLY 133 HA3 0.03 -0.08 0.35 -0.51 4.01 3.79 1dg9A1 ASN 134 H 0.08 0.01 0.16 -0.55 8.53 8.23 1dg9A1 ASN 134 HA 0.10 0.36 0.98 -0.75 4.76 5.45 1dg9A1 ASN 134 HB2 0.05 -0.09 0.22 -0.04 2.88 3.02 1dg9A1 ASN 134 HB3 0.05 0.16 0.02 -0.04 2.79 2.98 1dg9A1 ASN 134 HD21 0.03 0.05 0.02 -0.04 7.03 7.09 1dg9A1 ASN 134 HD22 0.03 0.11 0.02 -0.04 7.74 7.86 1dg9A1 ASP 135 H 0.05 0.25 0.17 -0.55 8.40 8.32 1dg9A1 ASP 135 HA 0.14 0.08 0.33 -0.75 4.63 4.43 1dg9A1 ASP 135 HB2 0.02 0.02 0.15 -0.04 2.71 2.85 1dg9A1 ASP 135 HB3 0.01 0.08 0.06 -0.04 2.70 2.81 1dg9A1 ALA 136 H 0.07 0.10 -0.19 -0.55 8.40 7.83 1dg9A1 ALA 136 HA 0.07 0.15 0.46 -0.75 4.34 4.27 1dg9A1 ALA 136 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 1dg9A1 ASP 137 H 0.09 0.17 -0.27 -0.55 8.40 7.85 1dg9A1 ASP 137 HA 0.00 0.10 0.41 -0.75 4.63 4.38 1dg9A1 ASP 137 HB2 -0.04 0.16 0.11 -0.04 2.71 2.90 1dg9A1 ASP 137 HB3 -0.13 -0.01 0.01 -0.04 2.70 2.53 1dg9A1 PHE 138 H 0.32 0.36 -0.23 -0.55 8.34 8.23 1dg9A1 PHE 138 HA 0.03 -0.01 0.41 -0.75 4.62 4.29 1dg9A1 PHE 138 HB2 0.01 0.13 0.10 -0.04 3.15 3.34 1dg9A1 PHE 138 HB3 0.02 0.02 -0.03 -0.04 3.06 3.04 1dg9A1 PHE 138 HD2 0.00 0.13 -0.14 -0.04 7.28 7.23 1dg9A1 PHE 138 HE2 -0.03 0.06 -0.15 -0.04 7.38 7.22 1dg9A1 PHE 138 HZ -0.07 -0.00 -0.19 -0.04 7.32 7.02 1dg9A1 GLU 139 H 0.17 0.42 -0.23 -0.55 8.60 8.41 1dg9A1 GLU 139 HA 0.18 0.04 0.35 -0.75 4.29 4.11 1dg9A1 GLU 139 HB2 0.11 0.03 0.11 -0.04 2.09 2.29 1dg9A1 GLU 139 HB3 0.10 0.08 0.21 -0.04 1.99 2.34 1dg9A1 GLU 139 HG2 0.10 0.00 -0.00 -0.04 2.34 2.39 1dg9A1 GLU 139 HG3 0.12 -0.01 -0.21 -0.04 2.34 2.19 1dg9A1 THR 140 H 0.06 0.46 -0.21 -0.55 8.28 8.05 1dg9A1 THR 140 HA 0.04 0.06 0.49 -0.75 4.39 4.22 1dg9A1 THR 140 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 1dg9A1 THR 140 HG23 0.03 0.14 0.08 -0.04 1.22 1.42 1dg9A1 VAL 141 H 0.00 0.49 -0.18 -0.55 8.24 8.00 1dg9A1 VAL 141 HA -0.03 -0.03 0.40 -0.75 4.13 3.71 1dg9A1 VAL 141 HB -0.00 0.21 0.18 -0.04 2.12 2.47 1dg9A1 VAL 141 HG13 -0.03 -0.05 -0.12 -0.04 0.97 0.73 1dg9A1 VAL 141 HG23 -0.13 0.01 0.04 -0.04 0.95 0.82 1dg9A1 TYR 142 H 0.16 0.57 -0.17 -0.55 8.29 8.30 1dg9A1 TYR 142 HA -0.06 -0.05 0.31 -0.75 4.56 4.00 1dg9A1 TYR 142 HB2 -0.00 -0.04 0.03 -0.04 3.06 3.00 1dg9A1 TYR 142 HB3 -0.03 0.09 0.16 -0.04 2.98 3.17 1dg9A1 TYR 142 HD2 -0.20 -0.01 -0.08 -0.04 7.15 6.82 1dg9A1 TYR 142 HE2 -0.39 0.02 -0.05 -0.04 6.85 6.39 1dg9A1 GLN 143 H 0.07 0.62 -0.14 -0.55 8.47 8.48 1dg9A1 GLN 143 HA -0.24 0.02 0.29 -0.75 4.36 3.68 1dg9A1 GLN 143 HB2 -0.00 0.04 0.19 -0.04 2.15 2.34 1dg9A1 GLN 143 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.98 1dg9A1 GLN 143 HG2 0.13 0.33 0.10 -0.04 2.40 2.92 1dg9A1 GLN 143 HG3 0.07 -0.06 0.00 -0.04 2.39 2.36 1dg9A1 GLN 143 HE21 0.22 0.03 -0.02 -0.04 6.97 7.15 1dg9A1 GLN 143 HE22 0.22 -0.02 -0.01 -0.04 7.69 7.85 1dg9A1 GLN 144 H -0.06 0.64 -0.10 -0.55 8.47 8.41 1dg9A1 GLN 144 HA -0.06 -0.01 0.28 -0.75 4.36 3.83 1dg9A1 GLN 144 HB2 -0.05 0.07 0.15 -0.04 2.15 2.27 1dg9A1 GLN 144 HB3 -0.04 -0.06 -0.05 -0.04 2.02 1.83 1dg9A1 GLN 144 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.33 1dg9A1 GLN 144 HG3 -0.03 0.14 0.07 -0.04 2.39 2.54 1dg9A1 GLN 144 HE21 -0.03 -0.17 0.07 -0.04 6.97 6.81 1dg9A1 GLN 144 HE22 -0.03 0.09 -0.17 -0.04 7.69 7.54 1dg9A1 CYS 145 H -0.14 0.67 -0.14 -0.55 8.50 8.33 1dg9A1 CYS 145 HA -0.11 -0.06 0.33 -0.75 4.58 3.98 1dg9A1 CYS 145 HB2 -0.22 0.17 0.08 -0.04 2.97 2.96 1dg9A1 CYS 145 HB3 -0.21 -0.05 -0.07 -0.04 2.97 2.59 1dg9A1 VAL 146 H -0.38 0.69 -0.13 -0.55 8.24 7.87 1dg9A1 VAL 146 HA -0.22 -0.00 0.38 -0.75 4.13 3.53 1dg9A1 VAL 146 HB -0.31 0.09 0.16 -0.04 2.12 2.02 1dg9A1 VAL 146 HG13 -0.15 -0.01 -0.09 -0.04 0.97 0.68 1dg9A1 VAL 146 HG23 -0.85 0.06 0.01 -0.04 0.95 0.12 1dg9A1 ARG 147 H -0.12 0.51 -0.11 -0.55 8.46 8.19 1dg9A1 ARG 147 HA -0.04 0.02 0.30 -0.75 4.34 3.87 1dg9A1 ARG 147 HB2 -0.03 0.08 0.16 -0.04 1.90 2.06 1dg9A1 ARG 147 HB3 -0.01 -0.07 -0.03 -0.04 1.80 1.66 1dg9A1 ARG 147 HG2 -0.03 -0.01 0.05 -0.04 1.67 1.63 1dg9A1 ARG 147 HG3 -0.06 0.21 0.07 -0.04 1.67 1.85 1dg9A1 ARG 147 HD2 -0.01 -0.11 0.01 -0.04 3.22 3.06 1dg9A1 ARG 147 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.16 1dg9A1 CYS 148 H -0.03 0.65 -0.04 -0.55 8.50 8.53 1dg9A1 CYS 148 HA 0.08 0.10 0.36 -0.75 4.58 4.37 1dg9A1 CYS 148 HB2 -0.01 -0.03 -0.07 -0.04 2.97 2.82 1dg9A1 CYS 148 HB3 0.07 0.07 -0.14 -0.04 2.97 2.93 1dg9A1 CYS 149 H -0.03 0.87 -0.10 -0.55 8.50 8.69 1dg9A1 CYS 149 HA 0.12 0.02 0.59 -0.75 4.58 4.55 1dg9A1 CYS 149 HB2 -0.01 0.11 0.04 -0.04 2.97 3.07 1dg9A1 CYS 149 HB3 0.31 -0.04 -0.05 -0.04 2.97 3.15 1dg9A1 ARG 150 H -0.01 0.67 -0.09 -0.55 8.46 8.49 1dg9A1 ARG 150 HA -0.02 0.02 0.36 -0.75 4.34 3.94 1dg9A1 ARG 150 HB2 -0.01 0.09 0.12 -0.04 1.90 2.07 1dg9A1 ARG 150 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.71 1dg9A1 ARG 150 HG2 -0.06 -0.05 0.03 -0.04 1.67 1.55 1dg9A1 ARG 150 HG3 -0.06 0.22 0.06 -0.04 1.67 1.85 1dg9A1 ARG 150 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.15 1dg9A1 ARG 150 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1dg9A1 ALA 151 H 0.05 0.47 -0.22 -0.55 8.40 8.15 1dg9A1 ALA 151 HA 0.05 0.01 0.39 -0.75 4.34 4.04 1dg9A1 ALA 151 HB3 0.13 -0.00 0.16 -0.04 1.41 1.66 1dg9A1 PHE 152 H 0.08 0.55 -0.12 -0.55 8.34 8.30 1dg9A1 PHE 152 HA -0.51 0.03 0.45 -0.75 4.62 3.84 1dg9A1 PHE 152 HB2 -0.87 -0.00 0.08 -0.04 3.15 2.32 1dg9A1 PHE 152 HB3 -0.25 0.09 0.14 -0.04 3.06 3.00 1dg9A1 PHE 152 HD2 -0.77 0.02 -0.08 -0.04 7.28 6.42 1dg9A1 PHE 152 HE2 -0.86 -0.00 -0.12 -0.04 7.38 6.35 1dg9A1 PHE 152 HZ -0.64 0.01 -0.12 -0.04 7.32 6.53 1dg9A1 LEU 153 H 0.04 0.53 -0.26 -0.55 8.37 8.13 1dg9A1 LEU 153 HA -0.30 -0.02 0.39 -0.75 4.35 3.67 1dg9A1 LEU 153 HB2 0.03 0.00 0.07 -0.04 1.64 1.70 1dg9A1 LEU 153 HB3 -0.06 0.13 0.13 -0.04 1.64 1.79 1dg9A1 LEU 153 HG -0.09 0.02 -0.21 -0.04 1.64 1.32 1dg9A1 LEU 153 HD13 -0.19 -0.02 -0.03 -0.04 0.93 0.65 1dg9A1 LEU 153 HD23 -0.35 -0.01 -0.12 -0.04 0.89 0.37 1dg9A1 GLU 154 H -0.04 0.48 -0.20 -0.55 8.60 8.29 1dg9A1 GLU 154 HA -0.02 0.02 0.35 -0.75 4.29 3.88 1dg9A1 GLU 154 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1dg9A1 GLU 154 HB3 0.00 -0.06 0.08 -0.04 1.99 1.98 1dg9A1 GLU 154 HG2 -0.01 0.65 0.16 -0.04 2.34 3.09 1dg9A1 GLU 154 HG3 -0.00 -0.10 -0.00 -0.04 2.34 2.19 1dg9A1 LYS 155 H -0.04 0.38 -0.27 -0.55 8.42 7.94 1dg9A1 LYS 155 HA 0.01 0.23 0.91 -0.75 4.32 4.72 1dg9A1 LYS 155 HB2 0.07 -0.06 0.13 -0.04 1.87 1.97 1dg9A1 LYS 155 HB3 0.07 -0.05 0.04 -0.04 1.79 1.81 1dg9A1 LYS 155 HG2 0.17 0.11 0.11 -0.04 1.46 1.82 1dg9A1 LYS 155 HG3 0.05 0.06 -0.07 -0.04 1.46 1.45 1dg9A1 LYS 155 HD2 0.21 -0.03 -0.01 -0.04 1.69 1.82 1dg9A1 LYS 155 HD3 0.50 -0.06 -0.04 -0.04 1.68 2.04 1dg9A1 LYS 155 HE2 0.13 0.04 -0.05 -0.04 2.99 3.06 1dg9A1 LYS 155 HE3 0.09 -0.00 0.02 -0.04 2.99 3.05 1dg9A1 VAL 156 H -0.21 0.30 -0.16 -0.55 8.24 7.63 1dg9A1 VAL 156 HA -0.02 0.23 1.10 -0.75 4.13 4.69 1dg9A1 VAL 156 HB -0.07 -0.07 0.08 -0.04 2.12 2.02 1dg9A1 VAL 156 HG13 -0.44 0.03 -0.12 -0.04 0.97 0.39 1dg9A1 VAL 156 HG23 -0.33 0.00 -0.19 -0.04 0.95 0.39 1dg9A1 ARG 157 H -0.01 0.54 -0.06 -0.55 8.46 8.37 1dg9A1 ARG 157 HA 0.24 -0.02 0.21 -0.75 4.34 4.01 1dg9A1 ARG 157 HB2 0.02 0.59 0.16 -0.04 1.90 2.62 1dg9A1 ARG 157 HB3 0.03 0.01 -0.01 -0.04 1.80 1.79 1dg9A1 ARG 157 HG2 0.07 -0.03 0.01 -0.04 1.67 1.67 1dg9A1 ARG 157 HG3 0.07 -0.05 -0.01 -0.04 1.67 1.64 1dg9A1 ARG 157 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 1dg9A1 ARG 157 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.16