============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 14 0.840 -25.378 21.392 -7.391 -99.200 -91.000 TYR 21 0.840 -27.323 11.200 -5.124 -99.200 -91.000 HIS 23 0.900 -28.456 5.673 -15.303 -99.200 -91.000 PHE 28 1.000 -33.199 11.797 -3.011 -99.200 -91.000 TRP 42 1.040 -11.154 20.553 -9.072 -99.200 -91.000 TRP6 42 1.020 -12.812 21.982 -10.060 -99.200 -91.000 PHE 43 1.000 -18.330 23.213 -8.022 -99.200 -91.000 TYR 52 0.840 -36.838 18.357 -4.941 -99.200 -91.000 TYR 59 0.840 -36.995 20.056 -11.667 -99.200 -91.000 PHE 61 1.000 -33.157 25.514 -6.850 -99.200 -91.000 HIS 118 0.900 -21.808 23.584 -28.261 -99.200 -91.000 HIS 119 0.900 -20.065 31.868 -30.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hg9A1 LEU 9 HA 0.01 -0.01 0.20 -0.75 4.35 3.80 3hg9A1 LEU 9 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 3hg9A1 LEU 9 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.53 3hg9A1 LEU 9 HG 0.00 0.01 0.03 -0.04 1.64 1.65 3hg9A1 LEU 9 HD13 0.00 0.00 0.00 -0.04 0.93 0.90 3hg9A1 LEU 9 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 3hg9A1 ALA 10 H 0.01 0.26 0.06 -0.55 8.40 8.18 3hg9A1 ALA 10 HA 0.01 0.11 0.58 -0.75 4.34 4.29 3hg9A1 ALA 10 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 3hg9A1 GLU 11 H 0.01 0.34 0.11 -0.55 8.60 8.51 3hg9A1 GLU 11 HA 0.02 0.08 0.66 -0.75 4.29 4.29 3hg9A1 GLU 11 HB2 0.01 0.14 -0.03 -0.04 2.09 2.17 3hg9A1 GLU 11 HB3 0.01 0.08 0.17 -0.04 1.99 2.21 3hg9A1 GLU 11 HG2 0.02 0.02 0.13 -0.04 2.34 2.47 3hg9A1 GLU 11 HG3 0.02 -0.26 0.15 -0.04 2.34 2.21 3hg9A1 VAL 12 H 0.02 0.20 -0.01 -0.55 8.24 7.91 3hg9A1 VAL 12 HA 0.03 0.18 0.70 -0.75 4.13 4.28 3hg9A1 VAL 12 HB 0.03 -0.00 -0.08 -0.04 2.12 2.02 3hg9A1 VAL 12 HG13 0.02 0.05 0.02 -0.04 0.97 1.02 3hg9A1 VAL 12 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 3hg9A1 ASP 13 H 0.02 0.09 -0.24 -0.55 8.40 7.73 3hg9A1 ASP 13 HA 0.03 0.15 0.51 -0.75 4.63 4.56 3hg9A1 ASP 13 HB2 0.02 0.00 0.11 -0.04 2.71 2.80 3hg9A1 ASP 13 HB3 0.03 0.07 -0.03 -0.04 2.70 2.72 3hg9A1 THR 14 H 0.03 0.25 -0.20 -0.55 8.28 7.82 3hg9A1 THR 14 HA 0.05 0.09 0.39 -0.75 4.39 4.18 3hg9A1 THR 14 HB 0.05 0.08 0.01 -0.04 4.32 4.42 3hg9A1 THR 14 HG23 0.08 0.01 0.03 -0.04 1.22 1.30 3hg9A1 LEU 15 H 0.04 0.04 -0.74 -0.55 8.37 7.17 3hg9A1 LEU 15 HA 0.08 0.12 0.48 -0.75 4.35 4.27 3hg9A1 LEU 15 HB2 0.04 -0.00 0.05 -0.04 1.64 1.69 3hg9A1 LEU 15 HB3 0.04 0.11 0.09 -0.04 1.64 1.83 3hg9A1 LEU 15 HG 0.04 -0.00 -0.15 -0.04 1.64 1.48 3hg9A1 LEU 15 HD13 0.03 -0.00 0.03 -0.04 0.93 0.95 3hg9A1 LEU 15 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 3hg9A1 ALA 16 H 0.05 0.33 -0.19 -0.55 8.40 8.05 3hg9A1 ALA 16 HA 0.05 0.04 0.40 -0.75 4.34 4.07 3hg9A1 ALA 16 HB3 0.04 0.03 -0.06 -0.04 1.41 1.38 3hg9A1 ARG 17 H 0.05 0.57 -0.14 -0.55 8.46 8.39 3hg9A1 ARG 17 HA 0.04 0.04 0.30 -0.75 4.34 3.96 3hg9A1 ARG 17 HB2 0.05 0.09 0.16 -0.04 1.90 2.15 3hg9A1 ARG 17 HB3 0.05 -0.01 -0.01 -0.04 1.80 1.79 3hg9A1 ARG 17 HG2 0.03 -0.01 0.00 -0.04 1.67 1.65 3hg9A1 ARG 17 HG3 0.02 -0.00 0.04 -0.04 1.67 1.69 3hg9A1 ARG 17 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 3hg9A1 ARG 17 HD3 0.03 0.01 -0.04 -0.04 3.22 3.19 3hg9A1 SER 18 H 0.10 0.36 -0.40 -0.55 8.46 7.97 3hg9A1 SER 18 HA 0.03 -0.01 0.39 -0.75 4.49 4.14 3hg9A1 SER 18 HB2 0.15 0.13 0.11 -0.04 3.95 4.30 3hg9A1 SER 18 HB3 0.39 -0.04 0.01 -0.04 3.93 4.25 3hg9A1 LEU 19 H 0.09 0.48 -0.19 -0.55 8.37 8.20 3hg9A1 LEU 19 HA 0.15 0.03 0.51 -0.75 4.35 4.28 3hg9A1 LEU 19 HB2 0.07 0.07 0.10 -0.04 1.64 1.84 3hg9A1 LEU 19 HB3 0.08 0.17 0.11 -0.04 1.64 1.96 3hg9A1 LEU 19 HG 0.12 -0.06 -0.11 -0.04 1.64 1.54 3hg9A1 LEU 19 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 3hg9A1 LEU 19 HD23 0.11 0.02 -0.23 -0.04 0.89 0.75 3hg9A1 LEU 20 H 0.06 0.51 -0.15 -0.55 8.37 8.24 3hg9A1 LEU 20 HA 0.05 0.01 0.44 -0.75 4.35 4.09 3hg9A1 LEU 20 HB2 0.03 0.03 0.10 -0.04 1.64 1.76 3hg9A1 LEU 20 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.57 3hg9A1 LEU 20 HG 0.05 0.09 -0.02 -0.04 1.64 1.72 3hg9A1 LEU 20 HD13 0.03 0.03 -0.16 -0.04 0.93 0.80 3hg9A1 LEU 20 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 3hg9A1 LEU 21 H 0.00 1.00 0.13 -0.55 8.37 8.96 3hg9A1 LEU 21 HA -0.06 -0.01 0.52 -0.75 4.35 4.05 3hg9A1 LEU 21 HB2 -0.09 -0.00 0.09 -0.04 1.64 1.59 3hg9A1 LEU 21 HB3 -0.18 0.05 0.16 -0.04 1.64 1.63 3hg9A1 LEU 21 HG -0.21 -0.03 -0.06 -0.04 1.64 1.30 3hg9A1 LEU 21 HD13 -0.14 -0.01 -0.00 -0.04 0.93 0.73 3hg9A1 LEU 21 HD23 -0.93 -0.01 -0.15 -0.04 0.89 -0.23 3hg9A1 TYR 22 H 0.10 0.53 -0.52 -0.55 8.29 7.85 3hg9A1 TYR 22 HA -0.04 -0.04 0.26 -0.75 4.56 3.98 3hg9A1 TYR 22 HB2 0.11 0.02 0.06 -0.04 3.06 3.21 3hg9A1 TYR 22 HB3 0.05 0.10 0.18 -0.04 2.98 3.27 3hg9A1 TYR 22 HD2 0.08 -0.01 -0.11 -0.04 7.15 7.07 3hg9A1 TYR 22 HE2 -0.00 0.01 -0.41 -0.04 6.85 6.41 3hg9A1 ARG 23 H 0.10 0.74 0.07 -0.55 8.46 8.82 3hg9A1 ARG 23 HA -0.08 -0.05 0.32 -0.75 4.34 3.78 3hg9A1 ARG 23 HB2 0.07 0.02 0.08 -0.04 1.90 2.03 3hg9A1 ARG 23 HB3 0.03 0.05 0.13 -0.04 1.80 1.96 3hg9A1 ARG 23 HG2 -0.01 -0.05 -0.13 -0.04 1.67 1.44 3hg9A1 ARG 23 HG3 0.01 -0.07 -0.11 -0.04 1.67 1.46 3hg9A1 ARG 23 HD2 -0.01 0.05 -0.02 -0.04 3.22 3.20 3hg9A1 ARG 23 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.19 3hg9A1 SER 24 H -0.02 0.74 -0.25 -0.55 8.46 8.38 3hg9A1 SER 24 HA -0.03 -0.04 0.42 -0.75 4.49 4.09 3hg9A1 SER 24 HB2 -0.02 0.05 0.12 -0.04 3.95 4.06 3hg9A1 SER 24 HB3 -0.04 0.12 0.17 -0.04 3.93 4.13 3hg9A1 ARG 25 H -0.08 0.46 -0.05 -0.55 8.46 8.24 3hg9A1 ARG 25 HA -0.02 0.02 0.39 -0.75 4.34 3.98 3hg9A1 ARG 25 HB2 -0.08 0.01 -0.12 -0.04 1.90 1.68 3hg9A1 ARG 25 HB3 -0.01 0.23 0.02 -0.04 1.80 2.00 3hg9A1 ARG 25 HG2 -0.08 0.14 0.02 -0.04 1.67 1.71 3hg9A1 ARG 25 HG3 -0.06 -0.09 -0.14 -0.04 1.67 1.33 3hg9A1 ARG 25 HD2 -0.03 0.07 -0.02 -0.04 3.22 3.20 3hg9A1 ARG 25 HD3 -0.05 -0.07 -0.07 -0.04 3.22 2.98 3hg9A1 LEU 26 H -0.16 0.41 -0.32 -0.55 8.37 7.75 3hg9A1 LEU 26 HA -0.12 0.05 0.64 -0.75 4.35 4.16 3hg9A1 LEU 26 HB2 -0.18 0.23 0.15 -0.04 1.64 1.80 3hg9A1 LEU 26 HB3 -0.10 -0.12 -0.12 -0.04 1.64 1.27 3hg9A1 LEU 26 HG -0.75 0.11 -0.09 -0.04 1.64 0.87 3hg9A1 LEU 26 HD13 -0.09 -0.05 -0.12 -0.04 0.93 0.62 3hg9A1 LEU 26 HD23 -0.23 -0.02 -0.10 -0.04 0.89 0.50 3hg9A1 ALA 27 H -0.03 0.69 0.01 -0.55 8.40 8.52 3hg9A1 ALA 27 HA 0.03 -0.09 0.47 -0.75 4.34 4.00 3hg9A1 ALA 27 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 3hg9A1 GLU 28 H 0.01 0.63 0.04 -0.55 8.60 8.74 3hg9A1 GLU 28 HA 0.04 -0.03 0.21 -0.75 4.29 3.76 3hg9A1 GLU 28 HB2 0.01 0.07 0.09 -0.04 2.09 2.22 3hg9A1 GLU 28 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 3hg9A1 GLU 28 HG2 -0.04 -0.05 0.02 -0.04 2.34 2.23 3hg9A1 GLU 28 HG3 -0.02 0.14 0.07 -0.04 2.34 2.49 3hg9A1 TYR 29 H 0.16 0.23 -1.01 -0.55 8.29 7.11 3hg9A1 TYR 29 HA 0.00 0.07 0.42 -0.75 4.56 4.30 3hg9A1 TYR 29 HB2 -0.02 0.22 0.12 -0.04 3.06 3.35 3hg9A1 TYR 29 HB3 0.01 0.09 0.18 -0.04 2.98 3.21 3hg9A1 TYR 29 HD2 0.01 0.03 -0.37 -0.04 7.15 6.78 3hg9A1 TYR 29 HE2 -0.14 -0.04 -0.18 -0.04 6.85 6.44 3hg9A1 ALA 30 H 0.21 0.39 0.08 -0.55 8.40 8.54 3hg9A1 ALA 30 HA 0.22 0.13 0.50 -0.75 4.34 4.44 3hg9A1 ALA 30 HB3 0.09 0.00 0.11 -0.04 1.41 1.58 3hg9A1 HIS 31 H 0.17 0.43 -0.27 -0.55 8.41 8.21 3hg9A1 HIS 31 HA 0.02 -0.05 0.16 -0.75 4.63 4.01 3hg9A1 HIS 31 HB2 0.01 -0.01 0.03 -0.04 3.26 3.25 3hg9A1 HIS 31 HB3 -0.00 0.12 -0.00 -0.04 3.20 3.27 3hg9A1 HIS 31 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.89 3hg9A1 HIS 31 HE1 -0.00 -0.03 0.00 -0.04 7.75 7.67 3hg9A1 ALA 32 H 0.05 0.34 -0.77 -0.55 8.40 7.48 3hg9A1 ALA 32 HA -0.06 0.06 0.81 -0.75 4.34 4.40 3hg9A1 ALA 32 HB3 -0.07 -0.01 0.04 -0.04 1.41 1.32 3hg9A1 ASN 33 H 0.06 0.41 0.08 -0.55 8.53 8.54 3hg9A1 ASN 33 HA -0.00 0.15 0.81 -0.75 4.76 4.96 3hg9A1 ASN 33 HB2 0.31 -0.08 0.08 -0.04 2.88 3.15 3hg9A1 ASN 33 HB3 0.14 -0.04 0.07 -0.04 2.79 2.92 3hg9A1 ASN 33 HD21 -0.16 -0.06 0.00 -0.04 7.03 6.77 3hg9A1 ASN 33 HD22 -0.15 -0.01 0.02 -0.04 7.74 7.56 3hg9A1 PRO 34 HA 0.04 0.08 0.53 -0.51 4.44 4.58 3hg9A1 PRO 34 HB2 0.01 -0.05 0.06 -0.04 2.28 2.25 3hg9A1 PRO 34 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 3hg9A1 PRO 34 HG2 0.00 -0.01 -0.08 -0.04 2.03 1.91 3hg9A1 PRO 34 HG3 -0.02 0.02 -0.01 -0.04 2.03 1.98 3hg9A1 PRO 34 HD2 -0.00 0.09 0.01 -0.04 3.68 3.73 3hg9A1 PRO 34 HD3 -0.03 0.17 -0.32 -0.04 3.65 3.43 3hg9A1 GLY 35 H 0.04 0.09 0.13 -0.55 8.43 8.14 3hg9A1 GLY 35 HA2 0.04 0.04 0.34 -0.51 4.01 3.92 3hg9A1 GLY 35 HA3 0.05 -0.04 0.36 -0.51 4.01 3.87 3hg9A1 PHE 36 H 0.11 0.22 -0.23 -0.55 8.34 7.89 3hg9A1 PHE 36 HA -0.01 0.12 0.74 -0.75 4.62 4.71 3hg9A1 PHE 36 HB2 0.02 0.11 -0.09 -0.04 3.15 3.15 3hg9A1 PHE 36 HB3 0.02 0.17 -0.11 -0.04 3.06 3.09 3hg9A1 PHE 36 HD2 -0.02 0.09 -0.02 -0.04 7.28 7.30 3hg9A1 PHE 36 HE2 -0.16 0.00 -0.03 -0.04 7.38 7.15 3hg9A1 PHE 36 HZ -0.10 -0.16 0.03 -0.04 7.32 7.04 3hg9A1 SER 37 H -1.56 0.14 0.01 -0.55 8.46 6.51 3hg9A1 SER 37 HA -0.97 0.64 0.72 -0.75 4.49 4.13 3hg9A1 SER 37 HB2 -0.26 -0.04 0.15 -0.04 3.95 3.75 3hg9A1 SER 37 HB3 -0.36 -0.04 0.30 -0.04 3.93 3.79 3hg9A1 GLY 38 H -1.13 -0.05 0.26 -0.55 8.43 6.97 3hg9A1 GLY 38 HA2 -0.22 0.24 0.79 -0.51 4.01 4.31 3hg9A1 GLY 38 HA3 -0.04 -0.03 0.29 -0.51 4.01 3.71 3hg9A1 SER 39 H 0.16 0.11 0.07 -0.55 8.46 8.25 3hg9A1 SER 39 HA 0.06 0.11 -0.07 -0.75 4.49 3.83 3hg9A1 SER 39 HB2 0.10 -0.08 0.25 -0.04 3.95 4.18 3hg9A1 SER 39 HB3 0.12 -0.07 0.30 -0.04 3.93 4.23 3hg9A1 PRO 40 HA -0.08 -0.01 0.30 -0.51 4.44 4.15 3hg9A1 PRO 40 HB2 -0.32 0.22 0.02 -0.04 2.28 2.17 3hg9A1 PRO 40 HB3 -1.50 0.05 0.04 -0.04 2.02 0.56 3hg9A1 PRO 40 HG2 -0.36 0.09 -0.09 -0.04 2.03 1.63 3hg9A1 PRO 40 HG3 -0.60 0.04 0.01 -0.04 2.03 1.44 3hg9A1 PRO 40 HD2 -0.06 0.16 -0.24 -0.04 3.68 3.49 3hg9A1 PRO 40 HD3 0.03 -0.02 0.07 -0.04 3.65 3.69 3hg9A1 ALA 41 H 0.02 0.76 1.06 -0.55 8.40 9.70 3hg9A1 ALA 41 HA 0.05 -0.05 0.43 -0.75 4.34 4.01 3hg9A1 ALA 41 HB3 0.05 0.01 0.27 -0.04 1.41 1.70 3hg9A1 ASP 42 H 0.05 0.03 0.21 -0.55 8.40 8.14 3hg9A1 ASP 42 HA 0.10 0.20 0.98 -0.75 4.63 5.15 3hg9A1 ASP 42 HB2 0.03 -0.03 0.16 -0.04 2.71 2.83 3hg9A1 ASP 42 HB3 0.06 0.00 0.09 -0.04 2.70 2.81 3hg9A1 SER 43 H 0.03 0.04 0.13 -0.55 8.46 8.11 3hg9A1 SER 43 HA 0.03 0.10 0.69 -0.75 4.49 4.55 3hg9A1 SER 43 HB2 0.01 0.04 0.13 -0.04 3.95 4.09 3hg9A1 SER 43 HB3 0.02 -0.03 0.13 -0.04 3.93 4.01 3hg9A1 ALA 44 H 0.03 0.14 -0.03 -0.55 8.40 7.99 3hg9A1 ALA 44 HA 0.01 0.02 0.29 -0.75 4.34 3.90 3hg9A1 ALA 44 HB3 0.16 0.08 0.09 -0.04 1.41 1.70 3hg9A1 LEU 45 H 0.12 0.20 -1.03 -0.55 8.37 7.12 3hg9A1 LEU 45 HA 0.27 0.18 0.50 -0.75 4.35 4.55 3hg9A1 LEU 45 HB2 0.09 0.10 0.05 -0.04 1.64 1.83 3hg9A1 LEU 45 HB3 0.05 -0.09 -0.12 -0.04 1.64 1.45 3hg9A1 LEU 45 HG 0.04 0.19 -0.06 -0.04 1.64 1.77 3hg9A1 LEU 45 HD13 -0.05 -0.05 -0.06 -0.04 0.93 0.73 3hg9A1 LEU 45 HD23 0.13 0.01 -0.10 -0.04 0.89 0.89 3hg9A1 GLY 46 H 0.03 0.11 -0.07 -0.55 8.43 7.96 3hg9A1 GLY 46 HA2 -0.01 -0.03 0.18 -0.51 4.01 3.64 3hg9A1 GLY 46 HA3 -0.01 0.18 0.34 -0.51 4.01 4.01 3hg9A1 LEU 47 H 0.01 0.05 -0.18 -0.55 8.37 7.70 3hg9A1 LEU 47 HA -0.12 0.14 0.40 -0.75 4.35 4.02 3hg9A1 LEU 47 HB2 0.11 -0.04 -0.08 -0.04 1.64 1.60 3hg9A1 LEU 47 HB3 0.04 0.06 -0.03 -0.04 1.64 1.67 3hg9A1 LEU 47 HG 0.10 0.03 0.02 -0.04 1.64 1.75 3hg9A1 LEU 47 HD13 0.04 -0.04 0.01 -0.04 0.93 0.90 3hg9A1 LEU 47 HD23 0.33 -0.01 -0.04 -0.04 0.89 1.13 3hg9A1 PRO 48 HA -0.35 0.11 0.34 -0.51 4.44 4.02 3hg9A1 PRO 48 HB2 -1.56 -0.24 0.06 -0.04 2.28 0.50 3hg9A1 PRO 48 HB3 -2.40 0.04 0.05 -0.04 2.02 -0.34 3hg9A1 PRO 48 HG2 -1.21 0.02 0.02 -0.04 2.03 0.82 3hg9A1 PRO 48 HG3 -0.59 0.08 0.08 -0.04 2.03 1.57 3hg9A1 PRO 48 HD2 -0.36 0.09 0.09 -0.04 3.68 3.46 3hg9A1 PRO 48 HD3 -0.29 0.22 0.20 -0.04 3.65 3.74 3hg9A1 ALA 49 H -0.27 0.14 -0.06 -0.55 8.40 7.66 3hg9A1 ALA 49 HA -0.05 0.07 0.39 -0.75 4.34 3.99 3hg9A1 ALA 49 HB3 -0.01 0.01 0.22 -0.04 1.41 1.59 3hg9A1 TRP 50 H -0.13 0.22 -0.40 -0.55 7.97 7.11 3hg9A1 TRP 50 HA 0.04 0.14 0.56 -0.75 4.62 4.61 3hg9A1 TRP 50 HB2 0.05 0.01 0.05 -0.04 3.23 3.30 3hg9A1 TRP 50 HB3 0.04 0.03 0.04 -0.04 3.23 3.30 3hg9A1 TRP 50 HD1 0.03 0.05 -0.03 -0.04 7.22 7.24 3hg9A1 TRP 50 HE1 0.02 0.04 -0.01 -0.04 10.20 10.20 3hg9A1 TRP 50 HE3 0.16 0.02 -0.91 -0.04 7.59 6.82 3hg9A1 TRP 50 HZ2 -0.02 0.03 -0.02 -0.04 7.44 7.39 3hg9A1 TRP 50 HZ3 0.28 -0.02 -0.08 -0.04 7.13 7.27 3hg9A1 TRP 50 HH2 -0.03 0.01 -0.05 -0.04 7.19 7.08 3hg9A1 PHE 51 H -0.30 -0.07 -0.31 -0.55 8.34 7.11 3hg9A1 PHE 51 HA 0.30 0.10 0.54 -0.75 4.62 4.81 3hg9A1 PHE 51 HB2 -1.37 0.01 -0.02 -0.04 3.15 1.73 3hg9A1 PHE 51 HB3 -0.56 -0.11 -0.03 -0.04 3.06 2.32 3hg9A1 PHE 51 HD2 0.05 -0.02 -0.13 -0.04 7.28 7.14 3hg9A1 PHE 51 HE2 0.05 0.01 -0.10 -0.04 7.38 7.30 3hg9A1 PHE 51 HZ -0.03 0.05 -0.11 -0.04 7.32 7.19 3hg9A1 ARG 52 H -0.24 0.22 0.06 -0.55 8.46 7.95 3hg9A1 ARG 52 HA -0.28 0.14 0.72 -0.75 4.34 4.17 3hg9A1 ARG 52 HB2 -0.07 0.00 0.07 -0.04 1.90 1.87 3hg9A1 ARG 52 HB3 -0.12 0.00 -0.04 -0.04 1.80 1.60 3hg9A1 ARG 52 HG2 -0.01 0.07 -0.43 -0.04 1.67 1.26 3hg9A1 ARG 52 HG3 0.01 0.01 -0.10 -0.04 1.67 1.54 3hg9A1 ARG 52 HD2 -0.02 0.04 -0.06 -0.04 3.22 3.14 3hg9A1 ARG 52 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.08 3hg9A1 LYS 53 H -0.39 0.16 0.06 -0.55 8.42 7.70 3hg9A1 LYS 53 HA -0.71 0.11 0.19 -0.75 4.32 3.15 3hg9A1 LYS 53 HB2 -0.28 0.00 0.00 -0.04 1.87 1.55 3hg9A1 LYS 53 HB3 -0.22 -0.05 0.11 -0.04 1.79 1.59 3hg9A1 LYS 53 HG2 -0.35 0.01 -0.10 -0.04 1.46 0.97 3hg9A1 LYS 53 HG3 -0.39 -0.00 -0.07 -0.04 1.46 0.96 3hg9A1 LYS 53 HD2 -0.26 -0.07 -0.98 -0.04 1.69 0.34 3hg9A1 LYS 53 HD3 -0.48 0.26 -0.05 -0.04 1.68 1.37 3hg9A1 LYS 53 HE2 -0.17 -0.11 -0.08 -0.04 2.99 2.60 3hg9A1 LYS 53 HE3 -0.18 -0.20 -0.15 -0.04 2.99 2.42 3hg9A1 PRO 54 HA -0.11 0.04 0.39 -0.51 4.44 4.25 3hg9A1 PRO 54 HB2 -0.08 -0.06 0.12 -0.04 2.28 2.21 3hg9A1 PRO 54 HB3 -0.06 0.05 0.08 -0.04 2.02 2.05 3hg9A1 PRO 54 HG2 -0.03 -0.02 0.07 -0.04 2.03 2.02 3hg9A1 PRO 54 HG3 -0.08 0.08 0.11 -0.04 2.03 2.09 3hg9A1 PRO 54 HD2 -0.12 0.04 0.11 -0.04 3.68 3.66 3hg9A1 PRO 54 HD3 -0.29 0.24 0.27 -0.04 3.65 3.83 3hg9A1 VAL 55 H -0.11 0.23 0.35 -0.55 8.24 8.16 3hg9A1 VAL 55 HA -0.11 0.01 0.50 -0.75 4.13 3.78 3hg9A1 VAL 55 HB -0.06 -0.02 0.18 -0.04 2.12 2.17 3hg9A1 VAL 55 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 3hg9A1 VAL 55 HG23 -0.06 0.02 0.10 -0.04 0.95 0.97 3hg9A1 ARG 56 H -0.11 0.10 0.10 -0.55 8.46 8.00 3hg9A1 ARG 56 HA -0.06 -0.07 0.34 -0.75 4.34 3.80 3hg9A1 ARG 56 HB2 -0.03 -0.17 0.16 -0.04 1.90 1.82 3hg9A1 ARG 56 HB3 -0.03 -0.04 0.17 -0.04 1.80 1.86 3hg9A1 ARG 56 HG2 -0.06 0.28 -0.30 -0.04 1.67 1.55 3hg9A1 ARG 56 HG3 -0.04 -0.14 -0.09 -0.04 1.67 1.37 3hg9A1 ARG 56 HD2 -0.02 -0.10 0.01 -0.04 3.22 3.08 3hg9A1 ARG 56 HD3 -0.03 -0.08 0.05 -0.04 3.22 3.13 3hg9A1 LEU 57 H -0.16 0.79 0.03 -0.55 8.37 8.49 3hg9A1 LEU 57 HA -0.19 0.24 0.90 -0.75 4.35 4.55 3hg9A1 LEU 57 HB2 -0.17 0.13 0.05 -0.04 1.64 1.61 3hg9A1 LEU 57 HB3 -0.40 -0.07 0.04 -0.04 1.64 1.17 3hg9A1 LEU 57 HG -0.06 -0.02 -0.06 -0.04 1.64 1.45 3hg9A1 LEU 57 HD13 -0.01 -0.03 -0.22 -0.04 0.93 0.63 3hg9A1 LEU 57 HD23 -0.24 0.01 -0.12 -0.04 0.89 0.50 3hg9A1 GLN 58 H -0.52 0.67 0.27 -0.55 8.47 8.34 3hg9A1 GLN 58 HA -0.21 0.20 0.93 -0.75 4.36 4.53 3hg9A1 GLN 58 HB2 -1.45 0.00 0.00 -0.04 2.15 0.67 3hg9A1 GLN 58 HB3 -0.41 0.06 0.03 -0.04 2.02 1.65 3hg9A1 GLN 58 HG2 -0.14 0.04 -0.09 -0.04 2.40 2.17 3hg9A1 GLN 58 HG3 -0.23 -0.14 -0.38 -0.04 2.39 1.59 3hg9A1 GLN 58 HE21 0.19 0.01 -0.04 -0.04 6.97 7.09 3hg9A1 GLN 58 HE22 -0.07 0.01 -0.06 -0.04 7.69 7.52 3hg9A1 GLY 59 H 0.08 0.21 0.22 -0.55 8.43 8.40 3hg9A1 GLY 59 HA2 0.27 0.32 0.96 -0.51 4.01 5.05 3hg9A1 GLY 59 HA3 0.19 -0.01 0.32 -0.51 4.01 4.01 3hg9A1 TYR 60 H 0.31 0.45 0.25 -0.55 8.29 8.75 3hg9A1 TYR 60 HA 0.02 0.23 0.72 -0.75 4.56 4.78 3hg9A1 TYR 60 HB2 0.15 0.00 -0.24 -0.04 3.06 2.93 3hg9A1 TYR 60 HB3 0.02 -0.05 0.06 -0.04 2.98 2.96 3hg9A1 TYR 60 HD2 -0.11 0.10 -0.07 -0.04 7.15 7.02 3hg9A1 TYR 60 HE2 -0.12 -0.06 -0.12 -0.04 6.85 6.50 3hg9A1 ILE 61 H -0.47 0.02 0.11 -0.55 8.25 7.36 3hg9A1 ILE 61 HA -0.03 0.28 0.83 -0.75 4.18 4.51 3hg9A1 ILE 61 HB -0.39 -0.11 0.08 -0.04 1.89 1.43 3hg9A1 ILE 61 HG12 -0.01 0.02 -0.09 -0.04 1.49 1.37 3hg9A1 ILE 61 HG13 -0.08 -0.11 -0.24 -0.04 1.21 0.74 3hg9A1 ILE 61 HG23 -0.05 0.04 -0.18 -0.04 0.93 0.69 3hg9A1 ILE 61 HD13 -0.06 0.03 -0.03 -0.04 0.88 0.78 3hg9A1 ALA 62 H 0.07 0.42 0.15 -0.55 8.40 8.49 3hg9A1 ALA 62 HA -0.11 0.12 0.80 -0.75 4.34 4.40 3hg9A1 ALA 62 HB3 0.31 0.03 -0.05 -0.04 1.41 1.67 3hg9A1 ALA 63 H -0.02 0.16 0.08 -0.55 8.40 8.07 3hg9A1 ALA 63 HA 0.00 -0.00 0.35 -0.75 4.34 3.93 3hg9A1 ALA 63 HB3 0.03 0.05 0.15 -0.04 1.41 1.60 3hg9A1 GLY 64 H 0.02 0.48 -1.51 -0.55 8.43 6.88 3hg9A1 GLY 64 HA2 0.02 -0.08 0.31 -0.51 4.01 3.75 3hg9A1 GLY 64 HA3 0.02 0.11 0.35 -0.51 4.01 3.99 3hg9A1 THR 65 H 0.02 0.04 0.03 -0.55 8.28 7.83 3hg9A1 THR 65 HA -0.05 -0.02 0.53 -0.75 4.39 4.10 3hg9A1 THR 65 HB 0.11 0.06 -0.20 -0.04 4.32 4.25 3hg9A1 THR 65 HG23 -0.39 -0.02 -0.09 -0.04 1.22 0.69 3hg9A1 SER 66 H -0.06 0.12 0.17 -0.55 8.46 8.15 3hg9A1 SER 66 HA 0.09 0.14 0.62 -0.75 4.49 4.58 3hg9A1 SER 66 HB2 -0.03 0.02 0.06 -0.04 3.95 3.96 3hg9A1 SER 66 HB3 -0.00 0.02 -0.09 -0.04 3.93 3.82 3hg9A1 TYR 67 H 0.34 0.36 0.28 -0.55 8.29 8.72 3hg9A1 TYR 67 HA 0.11 0.13 0.81 -0.75 4.56 4.85 3hg9A1 TYR 67 HB2 0.22 -0.01 0.23 -0.04 3.06 3.45 3hg9A1 TYR 67 HB3 0.13 -0.02 -0.01 -0.04 2.98 3.04 3hg9A1 TYR 67 HD2 0.06 0.15 0.09 -0.04 7.15 7.42 3hg9A1 TYR 67 HE2 0.03 0.00 -0.00 -0.04 6.85 6.84 3hg9A1 ALA 68 H 0.22 0.25 0.14 -0.55 8.40 8.46 3hg9A1 ALA 68 HA 0.29 0.33 1.01 -0.75 4.34 5.22 3hg9A1 ALA 68 HB3 0.21 -0.01 0.01 -0.04 1.41 1.58 3hg9A1 PHE 69 H -0.15 0.59 0.28 -0.55 8.34 8.50 3hg9A1 PHE 69 HA 0.08 0.20 0.99 -0.75 4.62 5.13 3hg9A1 PHE 69 HB2 0.05 -0.03 -0.06 -0.04 3.15 3.08 3hg9A1 PHE 69 HB3 0.09 0.08 -0.27 -0.04 3.06 2.92 3hg9A1 PHE 69 HD2 0.08 -0.05 -0.36 -0.04 7.28 6.91 3hg9A1 PHE 69 HE2 0.05 0.01 -0.22 -0.04 7.38 7.18 3hg9A1 PHE 69 HZ 0.00 0.04 -0.14 -0.04 7.32 7.18 3hg9A1 ILE 70 H 0.20 0.23 0.12 -0.55 8.25 8.24 3hg9A1 ILE 70 HA 0.01 0.45 0.97 -0.75 4.18 4.86 3hg9A1 ILE 70 HB 0.06 -0.04 0.12 -0.04 1.89 1.98 3hg9A1 ILE 70 HG12 -0.03 0.23 -0.08 -0.04 1.49 1.57 3hg9A1 ILE 70 HG13 0.04 -0.06 -0.26 -0.04 1.21 0.89 3hg9A1 ILE 70 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.73 3hg9A1 ILE 70 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 3hg9A1 ALA 71 H 0.11 0.25 0.11 -0.55 8.40 8.32 3hg9A1 ALA 71 HA 0.12 0.08 0.33 -0.75 4.34 4.12 3hg9A1 ALA 71 HB3 0.12 0.01 0.07 -0.04 1.41 1.57 3hg9A1 SER 72 H 0.04 0.07 -0.21 -0.55 8.46 7.81 3hg9A1 SER 72 HA 0.02 0.26 0.97 -0.75 4.49 4.99 3hg9A1 SER 72 HB2 0.02 -0.00 -0.05 -0.04 3.95 3.87 3hg9A1 SER 72 HB3 0.01 -0.04 0.12 -0.04 3.93 3.99 3hg9A1 PRO 73 HA 0.03 0.06 -0.08 -0.51 4.44 3.93 3hg9A1 PRO 73 HB2 0.04 -0.06 -0.01 -0.04 2.28 2.20 3hg9A1 PRO 73 HB3 0.05 0.10 0.05 -0.04 2.02 2.18 3hg9A1 PRO 73 HG2 0.03 -0.08 0.04 -0.04 2.03 1.98 3hg9A1 PRO 73 HG3 0.05 0.14 0.07 -0.04 2.03 2.25 3hg9A1 PRO 73 HD2 0.03 0.03 -0.04 -0.04 3.68 3.66 3hg9A1 PRO 73 HD3 0.04 0.35 -0.33 -0.04 3.65 3.67 3hg9A1 PRO 74 HA 0.01 0.02 0.57 -0.51 4.44 4.54 3hg9A1 PRO 74 HB2 0.02 -0.09 0.07 -0.04 2.28 2.24 3hg9A1 PRO 74 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 3hg9A1 PRO 74 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 3hg9A1 PRO 74 HG3 0.01 0.08 0.12 -0.04 2.03 2.20 3hg9A1 PRO 74 HD2 0.02 0.03 0.14 -0.04 3.68 3.83 3hg9A1 PRO 74 HD3 0.01 0.27 0.09 -0.04 3.65 3.99 3hg9A1 ALA 75 H 0.01 0.11 0.22 -0.55 8.40 8.20 3hg9A1 ALA 75 HA 0.01 0.04 0.48 -0.75 4.34 4.12 3hg9A1 ALA 75 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 3hg9A1 GLY 76 H 0.01 0.12 0.14 -0.55 8.43 8.15 3hg9A1 GLY 76 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 3hg9A1 GLY 76 HA3 0.01 0.19 0.68 -0.51 4.01 4.38 3hg9A1 LEU 77 H 0.02 0.50 -0.32 -0.55 8.37 8.03 3hg9A1 LEU 77 HA 0.03 0.06 0.35 -0.75 4.35 4.03 3hg9A1 LEU 77 HB2 0.03 0.07 0.01 -0.04 1.64 1.70 3hg9A1 LEU 77 HB3 0.03 0.08 0.04 -0.04 1.64 1.75 3hg9A1 LEU 77 HG 0.04 -0.03 -0.21 -0.04 1.64 1.40 3hg9A1 LEU 77 HD13 0.04 0.00 -0.12 -0.04 0.93 0.81 3hg9A1 LEU 77 HD23 0.04 0.02 -0.05 -0.04 0.89 0.85 3hg9A1 ALA 78 H 0.03 0.15 -0.01 -0.55 8.40 8.01 3hg9A1 ALA 78 HA 0.03 0.13 0.41 -0.75 4.34 4.15 3hg9A1 ALA 78 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 3hg9A1 ALA 79 H 0.02 0.01 -0.31 -0.55 8.40 7.58 3hg9A1 ALA 79 HA 0.01 0.10 0.46 -0.75 4.34 4.16 3hg9A1 ALA 79 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 3hg9A1 ALA 80 H 0.02 0.41 -0.09 -0.55 8.40 8.20 3hg9A1 ALA 80 HA 0.02 0.04 0.26 -0.75 4.34 3.90 3hg9A1 ALA 80 HB3 0.03 -0.02 0.03 -0.04 1.41 1.41 3hg9A1 VAL 81 H 0.03 0.53 -0.38 -0.55 8.24 7.88 3hg9A1 VAL 81 HA 0.04 0.04 0.37 -0.75 4.13 3.84 3hg9A1 VAL 81 HB 0.04 0.07 0.04 -0.04 2.12 2.23 3hg9A1 VAL 81 HG13 0.05 -0.00 -0.08 -0.04 0.97 0.90 3hg9A1 VAL 81 HG23 0.05 0.09 -0.02 -0.04 0.95 1.02 3hg9A1 ASP 82 H 0.03 0.35 -0.06 -0.55 8.40 8.18 3hg9A1 ASP 82 HA 0.03 0.02 0.35 -0.75 4.63 4.27 3hg9A1 ASP 82 HB2 0.02 0.13 0.21 -0.04 2.71 3.03 3hg9A1 ASP 82 HB3 0.02 0.01 0.23 -0.04 2.70 2.91 3hg9A1 THR 83 H 0.03 0.47 -0.15 -0.55 8.28 8.09 3hg9A1 THR 83 HA 0.05 0.11 0.33 -0.75 4.39 4.13 3hg9A1 THR 83 HB 0.04 -0.01 -0.03 -0.04 4.32 4.29 3hg9A1 THR 83 HG23 0.01 -0.03 0.04 -0.04 1.22 1.20 3hg9A1 GLY 84 H 0.05 0.27 -0.34 -0.55 8.43 7.86 3hg9A1 GLY 84 HA2 0.06 0.02 0.66 -0.51 4.01 4.24 3hg9A1 GLY 84 HA3 0.04 -0.07 0.30 -0.51 4.01 3.77 3hg9A1 THR 85 H 0.05 0.47 -0.28 -0.55 8.28 7.97 3hg9A1 THR 85 HA 0.05 0.10 0.92 -0.75 4.39 4.71 3hg9A1 THR 85 HB 0.03 -0.17 -0.11 -0.04 4.32 4.04 3hg9A1 THR 85 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 3hg9A1 GLU 86 H 0.05 0.05 0.06 -0.55 8.60 8.20 3hg9A1 GLU 86 HA 0.03 0.18 1.01 -0.75 4.29 4.75 3hg9A1 GLU 86 HB2 0.03 -0.08 0.17 -0.04 2.09 2.17 3hg9A1 GLU 86 HB3 0.01 0.07 0.05 -0.04 1.99 2.08 3hg9A1 GLU 86 HG2 -0.02 0.06 -0.23 -0.04 2.34 2.11 3hg9A1 GLU 86 HG3 0.13 -0.05 -0.27 -0.04 2.34 2.11 3hg9A1 SER 87 H 0.01 0.06 0.03 -0.55 8.46 8.02 3hg9A1 SER 87 HA 0.00 0.03 0.38 -0.75 4.49 4.15 3hg9A1 SER 87 HB2 0.00 0.02 0.01 -0.04 3.95 3.95 3hg9A1 SER 87 HB3 0.00 -0.06 0.05 -0.04 3.93 3.88 3hg9A1 ASP 88 H -0.00 0.28 0.04 -0.55 8.40 8.17 3hg9A1 ASP 88 HA -0.00 0.37 0.96 -0.75 4.63 5.20 3hg9A1 ASP 88 HB2 0.00 0.05 -0.06 -0.04 2.71 2.65 3hg9A1 ASP 88 HB3 -0.00 -0.09 0.02 -0.04 2.70 2.59 3hg9A1 LEU 89 H -0.00 0.37 0.29 -0.55 8.37 8.48 3hg9A1 LEU 89 HA -0.00 0.23 0.97 -0.75 4.35 4.79 3hg9A1 LEU 89 HB2 -0.00 -0.06 -0.07 -0.04 1.64 1.47 3hg9A1 LEU 89 HB3 -0.00 0.05 -0.02 -0.04 1.64 1.63 3hg9A1 LEU 89 HG -0.00 0.13 -0.20 -0.04 1.64 1.53 3hg9A1 LEU 89 HD13 -0.00 -0.03 -0.23 -0.04 0.93 0.63 3hg9A1 LEU 89 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.80 3hg9A1 VAL 90 H -0.00 0.29 0.19 -0.55 8.24 8.17 3hg9A1 VAL 90 HA -0.00 0.30 0.92 -0.75 4.13 4.60 3hg9A1 VAL 90 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 3hg9A1 VAL 90 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.85 3hg9A1 VAL 90 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.73 3hg9A1 GLY 91 H 0.00 0.55 0.21 -0.55 8.43 8.65 3hg9A1 GLY 91 HA2 0.00 0.01 0.11 -0.51 4.01 3.61 3hg9A1 GLY 91 HA3 0.00 0.12 0.57 -0.51 4.01 4.19 3hg9A1 VAL 92 H 0.00 0.34 0.37 -0.55 8.24 8.40 3hg9A1 VAL 92 HA 0.00 0.36 1.10 -0.75 4.13 4.84 3hg9A1 VAL 92 HB 0.00 0.24 0.04 -0.04 2.12 2.36 3hg9A1 VAL 92 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 3hg9A1 VAL 92 HG23 0.00 -0.03 -0.22 -0.04 0.95 0.67 3hg9A1 ARG 93 H 0.00 0.41 0.07 -0.55 8.46 8.40 3hg9A1 ARG 93 HA 0.00 0.15 0.57 -0.75 4.34 4.31 3hg9A1 ARG 93 HB2 0.00 0.05 -0.06 -0.04 1.90 1.85 3hg9A1 ARG 93 HB3 0.00 0.09 0.21 -0.04 1.80 2.06 3hg9A1 ARG 93 HG2 0.00 0.10 -0.48 -0.04 1.67 1.25 3hg9A1 ARG 93 HG3 0.00 -0.17 -0.19 -0.04 1.67 1.26 3hg9A1 ARG 93 HD2 0.00 -0.31 -0.04 -0.04 3.22 2.83 3hg9A1 ARG 93 HD3 0.00 0.02 -0.15 -0.04 3.22 3.05 3hg9A1 ARG 94 H 0.00 0.71 0.25 -0.55 8.46 8.87 3hg9A1 ARG 94 HA 0.00 -0.07 0.50 -0.75 4.34 4.01 3hg9A1 ARG 94 HB2 0.00 0.10 0.22 -0.04 1.90 2.18 3hg9A1 ARG 94 HB3 0.00 0.00 -0.16 -0.04 1.80 1.60 3hg9A1 ARG 94 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 3hg9A1 ARG 94 HG3 0.00 -0.01 -0.14 -0.04 1.67 1.48 3hg9A1 ARG 94 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 3hg9A1 ARG 94 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 3hg9A1 ASN 95 H 0.00 0.24 0.14 -0.55 8.53 8.36 3hg9A1 ASN 95 HA 0.00 0.05 0.32 -0.75 4.76 4.38 3hg9A1 ASN 95 HB2 0.00 0.03 0.12 -0.04 2.88 2.99 3hg9A1 ASN 95 HB3 0.00 0.07 0.06 -0.04 2.79 2.88 3hg9A1 ASN 95 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 3hg9A1 ASN 95 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 3hg9A1 GLY 96 H 0.00 0.18 0.01 -0.55 8.43 8.07 3hg9A1 GLY 96 HA2 0.00 0.09 0.36 -0.51 4.01 3.94 3hg9A1 GLY 96 HA3 0.00 0.13 0.64 -0.51 4.01 4.27 3hg9A1 GLN 97 H 0.00 -0.06 -1.05 -0.55 8.47 6.81 3hg9A1 GLN 97 HA 0.00 0.16 0.75 -0.75 4.36 4.52 3hg9A1 GLN 97 HB2 0.00 -0.00 -0.20 -0.04 2.15 1.90 3hg9A1 GLN 97 HB3 0.00 0.07 -0.28 -0.04 2.02 1.77 3hg9A1 GLN 97 HG2 0.00 -0.01 -0.14 -0.04 2.40 2.20 3hg9A1 GLN 97 HG3 0.00 0.03 -0.11 -0.04 2.39 2.27 3hg9A1 GLN 97 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.87 3hg9A1 GLN 97 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 3hg9A1 LEU 98 H 0.00 0.70 0.34 -0.55 8.37 8.86 3hg9A1 LEU 98 HA 0.00 0.16 0.71 -0.75 4.35 4.47 3hg9A1 LEU 98 HB2 0.00 -0.02 -0.03 -0.04 1.64 1.55 3hg9A1 LEU 98 HB3 0.00 -0.02 0.09 -0.04 1.64 1.67 3hg9A1 LEU 98 HG 0.00 0.03 -0.42 -0.04 1.64 1.22 3hg9A1 LEU 98 HD13 0.00 0.01 -0.29 -0.04 0.93 0.61 3hg9A1 LEU 98 HD23 0.00 -0.01 -0.32 -0.04 0.89 0.51 3hg9A1 VAL 99 H 0.00 0.48 0.32 -0.55 8.24 8.49 3hg9A1 VAL 99 HA 0.00 0.09 0.72 -0.75 4.13 4.19 3hg9A1 VAL 99 HB 0.00 0.18 0.21 -0.04 2.12 2.47 3hg9A1 VAL 99 HG13 0.00 -0.05 -0.06 -0.04 0.97 0.82 3hg9A1 VAL 99 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 3hg9A1 THR 100 H 0.00 0.42 0.01 -0.55 8.28 8.17 3hg9A1 THR 100 HA 0.00 0.11 1.19 -0.75 4.39 4.93 3hg9A1 THR 100 HB 0.00 0.04 -0.04 -0.04 4.32 4.28 3hg9A1 THR 100 HG23 0.00 -0.04 -0.00 -0.04 1.22 1.14 3hg9A1 ARG 101 H 0.00 0.15 0.16 -0.55 8.46 8.22 3hg9A1 ARG 101 HA 0.00 0.03 0.52 -0.75 4.34 4.14 3hg9A1 ARG 101 HB2 0.01 0.00 0.11 -0.04 1.90 1.97 3hg9A1 ARG 101 HB3 0.00 0.02 0.12 -0.04 1.80 1.90 3hg9A1 ARG 101 HG2 0.00 0.01 0.08 -0.04 1.67 1.73 3hg9A1 ARG 101 HG3 0.00 0.04 0.00 -0.04 1.67 1.67 3hg9A1 ARG 101 HD2 0.00 -0.03 0.11 -0.04 3.22 3.26 3hg9A1 ARG 101 HD3 0.00 0.04 0.03 -0.04 3.22 3.25 3hg9A1 ARG 102 H 0.01 0.11 0.18 -0.55 8.46 8.21 3hg9A1 ARG 102 HA 0.01 -0.00 0.37 -0.75 4.34 3.97 3hg9A1 ARG 102 HB2 0.01 0.10 -0.21 -0.04 1.90 1.76 3hg9A1 ARG 102 HB3 0.01 0.05 0.14 -0.04 1.80 1.96 3hg9A1 ARG 102 HG2 0.02 0.04 0.07 -0.04 1.67 1.76 3hg9A1 ARG 102 HG3 0.01 -0.05 0.09 -0.04 1.67 1.68 3hg9A1 ARG 102 HD2 0.01 0.04 -0.08 -0.04 3.22 3.15 3hg9A1 ARG 102 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 3hg9A1 LEU 103 H 0.01 0.19 -0.70 -0.55 8.37 7.33 3hg9A1 LEU 103 HA 0.01 0.14 0.85 -0.75 4.35 4.60 3hg9A1 LEU 103 HB2 0.00 0.10 -0.07 -0.04 1.64 1.63 3hg9A1 LEU 103 HB3 0.00 -0.00 0.08 -0.04 1.64 1.68 3hg9A1 LEU 103 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 3hg9A1 LEU 103 HD13 0.00 0.07 -0.24 -0.04 0.93 0.72 3hg9A1 LEU 103 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.83 3hg9A1 GLY 104 H 0.01 -0.09 0.05 -0.55 8.43 7.85 3hg9A1 GLY 104 HA2 0.00 -0.06 0.34 -0.51 4.01 3.78 3hg9A1 GLY 104 HA3 0.00 0.08 0.47 -0.51 4.01 4.05 3hg9A1 ALA 105 H 0.00 0.04 0.16 -0.55 8.40 8.06 3hg9A1 ALA 105 HA 0.00 0.17 0.65 -0.75 4.34 4.41 3hg9A1 ALA 105 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 3hg9A1 THR 106 H 0.00 0.75 0.38 -0.55 8.28 8.85 3hg9A1 THR 106 HA 0.00 0.15 0.81 -0.75 4.39 4.60 3hg9A1 THR 106 HB 0.00 -0.02 -0.00 -0.04 4.32 4.26 3hg9A1 THR 106 HG23 0.00 0.06 -0.09 -0.04 1.22 1.15 3hg9A1 ALA 107 H 0.00 0.19 0.04 -0.55 8.40 8.08 3hg9A1 ALA 107 HA 0.00 0.14 1.06 -0.75 4.34 4.79 3hg9A1 ALA 107 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 3hg9A1 ILE 108 H 0.00 0.18 0.01 -0.55 8.25 7.89 3hg9A1 ILE 108 HA 0.00 0.12 0.70 -0.75 4.18 4.25 3hg9A1 ILE 108 HB -0.00 0.03 -0.27 -0.04 1.89 1.60 3hg9A1 ILE 108 HG12 0.00 0.01 -0.17 -0.04 1.49 1.29 3hg9A1 ILE 108 HG13 0.00 -0.00 -0.06 -0.04 1.21 1.11 3hg9A1 ILE 108 HG23 -0.00 0.01 -0.06 -0.04 0.93 0.83 3hg9A1 ILE 108 HD13 -0.00 0.00 -0.16 -0.04 0.88 0.69 3hg9A1 ALA 109 H -0.00 0.12 0.04 -0.55 8.40 8.01 3hg9A1 ALA 109 HA -0.00 0.08 0.46 -0.75 4.34 4.13 3hg9A1 ALA 109 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 3hg9A1 LEU 110 H -0.00 0.27 0.12 -0.55 8.37 8.22 3hg9A1 LEU 110 HA -0.00 0.12 0.33 -0.75 4.35 4.05 3hg9A1 LEU 110 HB2 -0.00 0.02 0.09 -0.04 1.64 1.72 3hg9A1 LEU 110 HB3 -0.00 0.05 -0.05 -0.04 1.64 1.59 3hg9A1 LEU 110 HG -0.00 0.10 -0.24 -0.04 1.64 1.46 3hg9A1 LEU 110 HD13 -0.00 -0.04 -0.29 -0.04 0.93 0.56 3hg9A1 LEU 110 HD23 -0.00 -0.01 -0.29 -0.04 0.89 0.55 3hg9A1 PRO 111 HA -0.00 -0.03 0.24 -0.51 4.44 4.13 3hg9A1 PRO 111 HB2 -0.00 -0.03 -0.07 -0.04 2.28 2.14 3hg9A1 PRO 111 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 3hg9A1 PRO 111 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 3hg9A1 PRO 111 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 3hg9A1 PRO 111 HD2 -0.00 0.01 0.09 -0.04 3.68 3.75 3hg9A1 PRO 111 HD3 -0.00 0.43 0.34 -0.04 3.65 4.38 3hg9A1 ALA 112 H -0.00 0.04 0.12 -0.55 8.40 8.01 3hg9A1 ALA 112 HA -0.00 0.09 0.38 -0.75 4.34 4.05 3hg9A1 ALA 112 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 3hg9A1 PRO 113 HA -0.00 0.09 0.32 -0.51 4.44 4.33 3hg9A1 PRO 113 HB2 -0.00 0.03 -0.10 -0.04 2.28 2.16 3hg9A1 PRO 113 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 3hg9A1 PRO 113 HG2 -0.00 0.03 -0.00 -0.04 2.03 2.01 3hg9A1 PRO 113 HG3 -0.00 0.02 -0.01 -0.04 2.03 2.00 3hg9A1 PRO 113 HD2 -0.00 0.09 -0.15 -0.04 3.68 3.57 3hg9A1 PRO 113 HD3 -0.00 -0.01 0.09 -0.04 3.65 3.69 3hg9A1 ILE 114 H -0.00 0.36 -0.33 -0.55 8.25 7.73 3hg9A1 ILE 114 HA -0.00 0.18 0.84 -0.75 4.18 4.44 3hg9A1 ILE 114 HB -0.00 -0.02 -0.03 -0.04 1.89 1.80 3hg9A1 ILE 114 HG12 -0.00 -0.09 -0.17 -0.04 1.49 1.19 3hg9A1 ILE 114 HG13 -0.00 0.01 -0.39 -0.04 1.21 0.79 3hg9A1 ILE 114 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.78 3hg9A1 ILE 114 HD13 -0.00 -0.00 -0.11 -0.04 0.88 0.72 3hg9A1 PRO 115 HA 0.00 0.07 0.45 -0.51 4.44 4.44 3hg9A1 PRO 115 HB2 0.00 0.19 0.02 -0.04 2.28 2.45 3hg9A1 PRO 115 HB3 0.00 -0.00 0.11 -0.04 2.02 2.09 3hg9A1 PRO 115 HG2 0.00 -0.07 0.10 -0.04 2.03 2.01 3hg9A1 PRO 115 HG3 0.00 0.02 0.10 -0.04 2.03 2.10 3hg9A1 PRO 115 HD2 -0.00 0.00 0.31 -0.04 3.68 3.95 3hg9A1 PRO 115 HD3 -0.00 0.34 0.23 -0.04 3.65 4.18 3hg9A1 GLU 116 H 0.00 0.08 0.19 -0.55 8.60 8.33 3hg9A1 GLU 116 HA 0.00 0.01 0.57 -0.75 4.29 4.11 3hg9A1 GLU 116 HB2 0.00 -0.00 0.02 -0.04 2.09 2.06 3hg9A1 GLU 116 HB3 0.00 0.03 0.13 -0.04 1.99 2.10 3hg9A1 GLU 116 HG2 0.00 -0.04 0.07 -0.04 2.34 2.32 3hg9A1 GLU 116 HG3 0.00 0.02 0.16 -0.04 2.34 2.48 3hg9A1 GLY 117 H 0.00 0.81 0.40 -0.55 8.43 9.09 3hg9A1 GLY 117 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 3hg9A1 GLY 117 HA3 0.00 0.05 0.47 -0.51 4.01 4.02 3hg9A1 ALA 118 H 0.00 0.47 -0.52 -0.55 8.40 7.80 3hg9A1 ALA 118 HA 0.00 0.02 0.45 -0.75 4.34 4.06 3hg9A1 ALA 118 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 3hg9A1 VAL 119 H 0.00 0.10 0.21 -0.55 8.24 8.00 3hg9A1 VAL 119 HA 0.00 0.31 1.12 -0.75 4.13 4.81 3hg9A1 VAL 119 HB 0.00 -0.05 0.15 -0.04 2.12 2.18 3hg9A1 VAL 119 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 3hg9A1 VAL 119 HG23 0.00 0.01 0.00 -0.04 0.95 0.92 3hg9A1 VAL 120 H 0.00 0.60 0.24 -0.55 8.24 8.54 3hg9A1 VAL 120 HA -0.00 0.20 0.88 -0.75 4.13 4.46 3hg9A1 VAL 120 HB -0.00 -0.13 -0.09 -0.04 2.12 1.86 3hg9A1 VAL 120 HG13 -0.00 0.01 -0.33 -0.04 0.97 0.60 3hg9A1 VAL 120 HG23 -0.00 0.03 -0.35 -0.04 0.95 0.59 3hg9A1 ALA 121 H -0.00 0.21 0.19 -0.55 8.40 8.25 3hg9A1 ALA 121 HA -0.00 0.30 1.28 -0.75 4.34 5.17 3hg9A1 ALA 121 HB3 -0.00 0.00 0.08 -0.04 1.41 1.46 3hg9A1 VAL 122 H -0.00 0.64 0.29 -0.55 8.24 8.61 3hg9A1 VAL 122 HA -0.00 0.20 0.91 -0.75 4.13 4.48 3hg9A1 VAL 122 HB -0.00 -0.13 -0.02 -0.04 2.12 1.93 3hg9A1 VAL 122 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.77 3hg9A1 VAL 122 HG23 -0.00 0.01 -0.27 -0.04 0.95 0.65 3hg9A1 LYS 123 H -0.01 0.24 0.16 -0.55 8.42 8.26 3hg9A1 LYS 123 HA -0.01 0.24 0.54 -0.75 4.32 4.34 3hg9A1 LYS 123 HB2 -0.00 -0.05 -0.04 -0.04 1.87 1.74 3hg9A1 LYS 123 HB3 -0.01 -0.00 0.05 -0.04 1.79 1.79 3hg9A1 LYS 123 HG2 -0.00 0.06 0.15 -0.04 1.46 1.62 3hg9A1 LYS 123 HG3 -0.00 -0.05 0.15 -0.04 1.46 1.52 3hg9A1 LYS 123 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 3hg9A1 LYS 123 HD3 -0.00 0.09 0.01 -0.04 1.68 1.73 3hg9A1 LYS 123 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 3hg9A1 LYS 123 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 3hg9A1 GLU 124 H -0.01 0.35 0.09 -0.55 8.60 8.48 3hg9A1 GLU 124 HA -0.03 0.12 0.64 -0.75 4.29 4.27 3hg9A1 GLU 124 HB2 -0.01 0.05 -0.04 -0.04 2.09 2.05 3hg9A1 GLU 124 HB3 -0.02 -0.04 0.13 -0.04 1.99 2.01 3hg9A1 GLU 124 HG2 -0.01 -0.03 -0.15 -0.04 2.34 2.11 3hg9A1 GLU 124 HG3 -0.00 -0.03 -0.19 -0.04 2.34 2.08 3hg9A1 GLY 125 H -0.07 0.14 0.04 -0.55 8.43 8.01 3hg9A1 GLY 125 HA2 -0.26 0.08 0.46 -0.51 4.01 3.78 3hg9A1 GLY 125 HA3 -0.25 0.01 0.38 -0.51 4.01 3.64 3hg9A1 HIS 126 H -0.05 0.18 -0.04 -0.55 8.41 7.95 3hg9A1 HIS 126 HA 0.04 0.23 0.46 -0.75 4.63 4.61 3hg9A1 HIS 126 HB2 0.05 -0.07 0.07 -0.04 3.26 3.27 3hg9A1 HIS 126 HB3 0.03 0.09 -0.01 -0.04 3.20 3.26 3hg9A1 HIS 126 HD2 0.01 -0.13 0.01 -0.04 6.97 6.82 3hg9A1 HIS 126 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 3hg9A1 HIS 127 H 0.31 0.10 0.11 -0.55 8.41 8.39 3hg9A1 HIS 127 HA 0.11 -0.00 0.18 -0.75 4.63 4.17 3hg9A1 HIS 127 HB2 0.04 0.00 0.11 -0.04 3.26 3.38 3hg9A1 HIS 127 HB3 0.03 0.11 0.24 -0.04 3.20 3.55 3hg9A1 HIS 127 HD2 0.02 0.00 0.04 -0.04 6.97 6.98 3hg9A1 HIS 127 HE1 0.02 -0.02 0.02 -0.04 7.75 7.72