============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 8 0.840 -27.175 58.326 -37.116 -99.200 -91.000 TYR 16 0.840 -18.283 67.349 -35.357 -99.200 -91.000 TYR 19 0.840 -23.856 70.144 -32.909 -99.200 -91.000 TRP 20 1.040 -20.900 71.439 -39.963 -99.200 -91.000 TRP6 20 1.020 -21.736 71.368 -42.172 -99.200 -91.000 TYR 30 0.840 -35.912 60.397 -46.675 -99.200 -91.000 PHE 53 1.000 -31.025 45.568 -46.017 -99.200 -91.000 TYR 79 0.840 -12.193 52.051 -50.573 -99.200 -91.000 TYR 96 0.840 -23.362 70.114 -47.592 -99.200 -91.000 TRP 100 1.040 -11.347 65.077 -45.148 -99.200 -91.000 TRP6 100 1.020 -10.994 62.771 -45.540 -99.200 -91.000 TYR 105 0.840 -6.565 66.620 -26.091 -99.200 -91.000 TYR 107 0.840 -14.234 64.327 -34.340 -99.200 -91.000 PHE 116 1.000 -22.195 65.236 -30.304 -99.200 -91.000 PHE 120 1.000 -14.272 55.109 -25.823 -99.200 -91.000 TYR 126 0.840 0.389 45.539 -26.296 -99.200 -91.000 TRP 132 1.040 -9.923 51.826 -22.377 -99.200 -91.000 TRP6 132 1.020 -10.202 54.138 -22.760 -99.200 -91.000 TYR 139 0.840 -14.142 67.800 -20.351 -99.200 -91.000 TYR 152 0.840 0.389 50.288 -24.977 -99.200 -91.000 HIS 155 0.900 -6.964 58.845 -35.047 -99.200 -91.000 PHE 163 1.000 -11.588 54.669 -30.116 -99.200 -91.000 PHE 166 1.000 -25.887 53.683 -30.126 -99.200 -91.000 PHE 172 1.000 -29.201 70.122 -33.720 -99.200 -91.000 PHE 173 1.000 -29.475 61.214 -30.387 -99.200 -91.000 PHE 185 1.000 -16.788 37.581 -27.673 -99.200 -91.000 TRP 186 1.040 -11.300 41.159 -22.776 -99.200 -91.000 TRP6 186 1.020 -10.212 42.677 -24.232 -99.200 -91.000 PHE 193 1.000 -21.691 48.376 -22.823 -99.200 -91.000 HIS 199 0.900 -35.661 53.264 -20.487 -99.200 -91.000 TRP 202 1.040 -39.864 60.394 -25.582 -99.200 -91.000 TRP6 202 1.020 -39.437 60.851 -27.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d13D1 LEU 4 HA -0.04 0.03 0.12 -0.75 4.35 3.71 2d13D1 LEU 4 HB2 -0.02 -0.03 0.10 -0.04 1.64 1.65 2d13D1 LEU 4 HB3 -0.02 -0.00 0.05 -0.04 1.64 1.63 2d13D1 LEU 4 HG -0.01 -0.02 -0.01 -0.04 1.64 1.55 2d13D1 LEU 4 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2d13D1 LEU 4 HD23 -0.00 -0.01 -0.19 -0.04 0.89 0.65 2d13D1 ALA 5 H -0.02 0.22 0.08 -0.55 8.40 8.13 2d13D1 ALA 5 HA 0.01 0.08 0.70 -0.75 4.34 4.37 2d13D1 ALA 5 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 2d13D1 ASP 6 H 0.01 0.12 0.24 -0.55 8.40 8.23 2d13D1 ASP 6 HA -0.02 0.25 0.84 -0.75 4.63 4.94 2d13D1 ASP 6 HB2 0.01 -0.06 0.24 -0.04 2.71 2.86 2d13D1 ASP 6 HB3 0.01 0.05 0.15 -0.04 2.70 2.87 2d13D1 VAL 7 H -0.02 0.74 0.45 -0.55 8.24 8.86 2d13D1 VAL 7 HA 0.07 0.11 1.05 -0.75 4.13 4.60 2d13D1 VAL 7 HB 0.10 0.04 -0.11 -0.04 2.12 2.12 2d13D1 VAL 7 HG13 0.07 0.00 -0.46 -0.04 0.97 0.54 2d13D1 VAL 7 HG23 -0.04 0.01 -0.34 -0.04 0.95 0.54 2d13D1 ALA 8 H 0.09 0.60 0.43 -0.55 8.40 8.97 2d13D1 ALA 8 HA 0.10 0.19 0.93 -0.75 4.34 4.80 2d13D1 ALA 8 HB3 0.10 -0.00 -0.03 -0.04 1.41 1.43 2d13D1 VAL 9 H 0.07 0.68 0.31 -0.55 8.24 8.75 2d13D1 VAL 9 HA 0.10 0.19 1.09 -0.75 4.13 4.77 2d13D1 VAL 9 HB 0.06 0.03 0.10 -0.04 2.12 2.27 2d13D1 VAL 9 HG13 0.19 -0.02 -0.31 -0.04 0.97 0.78 2d13D1 VAL 9 HG23 0.05 0.00 -0.22 -0.04 0.95 0.74 2d13D1 LEU 10 H 0.10 0.58 0.28 -0.55 8.37 8.78 2d13D1 LEU 10 HA 0.09 0.22 0.63 -0.75 4.35 4.54 2d13D1 LEU 10 HB2 0.08 -0.21 0.27 -0.04 1.64 1.74 2d13D1 LEU 10 HB3 0.06 -0.02 0.08 -0.04 1.64 1.73 2d13D1 LEU 10 HG 0.06 0.16 0.05 -0.04 1.64 1.86 2d13D1 LEU 10 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 2d13D1 LEU 10 HD23 0.04 0.01 -0.08 -0.04 0.89 0.81 2d13D1 TYR 11 H 0.18 0.69 0.31 -0.55 8.29 8.93 2d13D1 TYR 11 HA 0.07 -0.01 0.93 -0.75 4.56 4.80 2d13D1 TYR 11 HB2 0.06 0.16 -0.16 -0.04 3.06 3.09 2d13D1 TYR 11 HB3 0.05 0.01 -0.02 -0.04 2.98 2.98 2d13D1 TYR 11 HD2 0.07 0.06 -0.21 -0.04 7.15 7.03 2d13D1 TYR 11 HE2 0.09 0.03 -0.13 -0.04 6.85 6.79 2d13D1 SER 12 H -0.23 0.00 0.20 -0.55 8.46 7.89 2d13D1 SER 12 HA 0.00 0.33 1.02 -0.75 4.49 5.09 2d13D1 SER 12 HB2 0.01 0.08 0.19 -0.04 3.95 4.19 2d13D1 SER 12 HB3 0.01 0.06 0.01 -0.04 3.93 3.97 2d13D1 GLY 13 H -0.87 0.03 0.06 -0.55 8.43 7.10 2d13D1 GLY 13 HA2 -0.46 0.08 0.35 -0.51 4.01 3.47 2d13D1 GLY 13 HA3 -0.02 0.24 0.77 -0.51 4.01 4.49 2d13D1 GLY 14 H -0.11 -0.01 -0.30 -0.55 8.43 7.47 2d13D1 GLY 14 HA2 -0.02 0.39 0.34 -0.51 4.01 4.20 2d13D1 GLY 14 HA3 0.00 -0.02 0.36 -0.51 4.01 3.83 2d13D1 LYS 15 H 0.00 0.17 0.05 -0.55 8.42 8.09 2d13D1 LYS 15 HA 0.08 0.16 0.33 -0.75 4.32 4.13 2d13D1 LYS 15 HB2 -0.10 0.09 -0.04 -0.04 1.87 1.78 2d13D1 LYS 15 HB3 -0.07 0.05 0.01 -0.04 1.79 1.74 2d13D1 LYS 15 HG2 0.03 -0.07 0.08 -0.04 1.46 1.45 2d13D1 LYS 15 HG3 0.05 -0.02 -0.06 -0.04 1.46 1.39 2d13D1 LYS 15 HD2 -0.27 0.03 -0.08 -0.04 1.69 1.33 2d13D1 LYS 15 HD3 -0.13 0.03 -0.06 -0.04 1.68 1.48 2d13D1 LYS 15 HE2 0.10 0.02 -0.01 -0.04 2.99 3.06 2d13D1 LYS 15 HE3 0.21 -0.01 -0.05 -0.04 2.99 3.10 2d13D1 ASP 16 H 0.09 0.09 -0.13 -0.55 8.40 7.90 2d13D1 ASP 16 HA 0.31 0.14 0.32 -0.75 4.63 4.64 2d13D1 ASP 16 HB2 0.10 0.02 0.06 -0.04 2.71 2.85 2d13D1 ASP 16 HB3 0.15 0.01 -0.21 -0.04 2.70 2.61 2d13D1 SER 17 H 0.05 0.04 -0.20 -0.55 8.46 7.80 2d13D1 SER 17 HA 0.14 0.13 0.41 -0.75 4.49 4.42 2d13D1 SER 17 HB2 -0.28 0.09 0.08 -0.04 3.95 3.80 2d13D1 SER 17 HB3 -0.10 0.12 0.14 -0.04 3.93 4.05 2d13D1 ASN 18 H 0.10 0.45 -0.29 -0.55 8.53 8.24 2d13D1 ASN 18 HA 0.39 0.07 0.40 -0.75 4.76 4.86 2d13D1 ASN 18 HB2 0.19 0.04 0.04 -0.04 2.88 3.10 2d13D1 ASN 18 HB3 0.17 0.01 -0.06 -0.04 2.79 2.88 2d13D1 ASN 18 HD21 0.65 0.05 -0.09 -0.04 7.03 7.59 2d13D1 ASN 18 HD22 0.37 -0.00 -0.07 -0.04 7.74 8.00 2d13D1 TYR 19 H 0.40 0.50 -0.28 -0.55 8.29 8.36 2d13D1 TYR 19 HA 0.43 0.05 0.42 -0.75 4.56 4.71 2d13D1 TYR 19 HB2 0.12 0.01 0.04 -0.04 3.06 3.19 2d13D1 TYR 19 HB3 0.25 0.03 0.09 -0.04 2.98 3.31 2d13D1 TYR 19 HD2 -0.03 -0.02 -0.15 -0.04 7.15 6.91 2d13D1 TYR 19 HE2 0.05 0.06 -0.18 -0.04 6.85 6.75 2d13D1 ALA 20 H 0.32 0.53 -0.15 -0.55 8.40 8.55 2d13D1 ALA 20 HA 0.18 -0.01 0.43 -0.75 4.34 4.19 2d13D1 ALA 20 HB3 0.19 0.01 -0.03 -0.04 1.41 1.54 2d13D1 LEU 21 H 0.27 0.52 -0.17 -0.55 8.37 8.44 2d13D1 LEU 21 HA 0.09 0.03 0.29 -0.75 4.35 4.01 2d13D1 LEU 21 HB2 0.20 -0.02 0.00 -0.04 1.64 1.79 2d13D1 LEU 21 HB3 0.26 0.05 0.08 -0.04 1.64 1.98 2d13D1 LEU 21 HG -0.00 0.02 -0.33 -0.04 1.64 1.28 2d13D1 LEU 21 HD13 -0.07 0.00 -0.07 -0.04 0.93 0.75 2d13D1 LEU 21 HD23 0.02 0.00 -0.13 -0.04 0.89 0.75 2d13D1 TYR 22 H 0.35 0.52 -0.22 -0.55 8.29 8.39 2d13D1 TYR 22 HA 0.14 0.02 0.32 -0.75 4.56 4.28 2d13D1 TYR 22 HB2 0.37 0.00 0.10 -0.04 3.06 3.50 2d13D1 TYR 22 HB3 0.23 0.09 0.15 -0.04 2.98 3.41 2d13D1 TYR 22 HD2 0.23 -0.04 -0.07 -0.04 7.15 7.23 2d13D1 TYR 22 HE2 0.06 0.01 -0.03 -0.04 6.85 6.85 2d13D1 TRP 23 H 0.25 0.52 -0.26 -0.55 7.97 7.93 2d13D1 TRP 23 HA -0.18 0.01 0.33 -0.75 4.62 4.03 2d13D1 TRP 23 HB2 -0.29 0.01 0.09 -0.04 3.23 3.00 2d13D1 TRP 23 HB3 -0.11 0.08 0.15 -0.04 3.23 3.31 2d13D1 TRP 23 HD1 -0.00 -0.01 -0.01 -0.04 7.22 7.16 2d13D1 TRP 23 HE1 0.03 0.00 -0.02 -0.04 10.20 10.18 2d13D1 TRP 23 HE3 -0.11 0.08 -0.18 -0.04 7.59 7.34 2d13D1 TRP 23 HZ2 0.04 0.01 -0.03 -0.04 7.44 7.42 2d13D1 TRP 23 HZ3 -0.45 -0.01 -0.09 -0.04 7.13 6.53 2d13D1 TRP 23 HH2 0.00 0.02 -0.05 -0.04 7.19 7.12 2d13D1 ALA 24 H 0.18 0.58 -0.18 -0.55 8.40 8.43 2d13D1 ALA 24 HA -0.49 -0.02 0.33 -0.75 4.34 3.41 2d13D1 ALA 24 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.34 2d13D1 LEU 25 H -0.38 0.66 -0.09 -0.55 8.37 8.01 2d13D1 LEU 25 HA -0.43 0.18 0.43 -0.75 4.35 3.78 2d13D1 LEU 25 HB2 -1.42 0.02 0.09 -0.04 1.64 0.29 2d13D1 LEU 25 HB3 -1.43 -0.01 0.01 -0.04 1.64 0.16 2d13D1 LEU 25 HG -0.39 0.01 -0.01 -0.04 1.64 1.22 2d13D1 LEU 25 HD13 -0.49 -0.02 -0.07 -0.04 0.93 0.31 2d13D1 LEU 25 HD23 -0.30 0.03 -0.01 -0.04 0.89 0.57 2d13D1 LYS 26 H -0.55 0.62 -0.16 -0.55 8.42 7.78 2d13D1 LYS 26 HA -0.10 0.01 0.45 -0.75 4.32 3.93 2d13D1 LYS 26 HB2 -0.66 -0.03 0.07 -0.04 1.87 1.21 2d13D1 LYS 26 HB3 -0.55 0.09 0.15 -0.04 1.79 1.44 2d13D1 LYS 26 HG2 -0.17 -0.08 -0.03 -0.04 1.46 1.14 2d13D1 LYS 26 HG3 -0.23 0.01 -0.16 -0.04 1.46 1.04 2d13D1 LYS 26 HD2 -0.08 0.04 0.10 -0.04 1.69 1.71 2d13D1 LYS 26 HD3 -0.12 -0.02 0.02 -0.04 1.68 1.51 2d13D1 LYS 26 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 2d13D1 LYS 26 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 2d13D1 SER 27 H -0.68 0.44 -0.31 -0.55 8.46 7.37 2d13D1 SER 27 HA -0.38 0.04 0.53 -0.75 4.49 3.92 2d13D1 SER 27 HB2 -0.86 0.07 0.10 -0.04 3.95 3.21 2d13D1 SER 27 HB3 -0.56 -0.08 0.15 -0.04 3.93 3.40 2d13D1 GLY 28 H -0.29 0.39 -0.69 -0.55 8.43 7.28 2d13D1 GLY 28 HA2 -0.16 0.04 0.29 -0.51 4.01 3.67 2d13D1 GLY 28 HA3 -0.15 0.01 0.42 -0.51 4.01 3.78 2d13D1 LEU 29 H -0.32 0.29 -0.28 -0.55 8.37 7.51 2d13D1 LEU 29 HA -0.15 0.10 0.44 -0.75 4.35 3.99 2d13D1 LEU 29 HB2 -0.27 -0.01 -0.15 -0.04 1.64 1.17 2d13D1 LEU 29 HB3 -0.17 -0.02 -0.12 -0.04 1.64 1.28 2d13D1 LEU 29 HG -0.38 0.06 -0.06 -0.04 1.64 1.21 2d13D1 LEU 29 HD13 -0.50 -0.06 -0.11 -0.04 0.93 0.22 2d13D1 LEU 29 HD23 -0.14 0.00 -0.06 -0.04 0.89 0.65 2d13D1 ARG 30 H -0.09 0.47 0.16 -0.55 8.46 8.44 2d13D1 ARG 30 HA -0.12 0.18 0.83 -0.75 4.34 4.48 2d13D1 ARG 30 HB2 -0.08 0.08 -0.05 -0.04 1.90 1.81 2d13D1 ARG 30 HB3 -0.06 -0.06 0.08 -0.04 1.80 1.71 2d13D1 ARG 30 HG2 -0.09 -0.01 -0.32 -0.04 1.67 1.21 2d13D1 ARG 30 HG3 -0.08 0.04 -0.03 -0.04 1.67 1.55 2d13D1 ARG 30 HD2 -0.06 0.01 -0.04 -0.04 3.22 3.09 2d13D1 ARG 30 HD3 -0.06 -0.04 -0.05 -0.04 3.22 3.03 2d13D1 VAL 31 H -0.13 0.24 0.01 -0.55 8.24 7.81 2d13D1 VAL 31 HA -0.07 0.16 0.71 -0.75 4.13 4.18 2d13D1 VAL 31 HB -0.13 0.05 0.09 -0.04 2.12 2.10 2d13D1 VAL 31 HG13 -0.06 -0.03 -0.21 -0.04 0.97 0.62 2d13D1 VAL 31 HG23 -0.13 0.01 -0.19 -0.04 0.95 0.60 2d13D1 ARG 32 H -0.07 0.50 0.34 -0.55 8.46 8.68 2d13D1 ARG 32 HA -0.29 0.13 0.60 -0.75 4.34 4.03 2d13D1 ARG 32 HB2 -0.05 -0.02 0.02 -0.04 1.90 1.81 2d13D1 ARG 32 HB3 -0.53 -0.03 0.01 -0.04 1.80 1.21 2d13D1 ARG 32 HG2 -0.07 -0.02 0.04 -0.04 1.67 1.58 2d13D1 ARG 32 HG3 -0.05 0.07 0.03 -0.04 1.67 1.69 2d13D1 ARG 32 HD2 -0.16 0.04 -0.17 -0.04 3.22 2.89 2d13D1 ARG 32 HD3 -0.09 -0.01 -0.05 -0.04 3.22 3.03 2d13D1 TYR 33 H 0.00 0.21 0.13 -0.55 8.29 8.09 2d13D1 TYR 33 HA -0.04 0.34 0.68 -0.75 4.56 4.79 2d13D1 TYR 33 HB2 -0.01 -0.12 -0.14 -0.04 3.06 2.74 2d13D1 TYR 33 HB3 -0.01 0.04 -0.13 -0.04 2.98 2.83 2d13D1 TYR 33 HD2 -0.01 -0.05 -0.19 -0.04 7.15 6.87 2d13D1 TYR 33 HE2 -0.00 -0.05 -0.07 -0.04 6.85 6.69 2d13D1 LEU 34 H 0.09 0.64 0.30 -0.55 8.37 8.84 2d13D1 LEU 34 HA 0.02 0.17 0.84 -0.75 4.35 4.63 2d13D1 LEU 34 HB2 -0.06 -0.06 0.13 -0.04 1.64 1.61 2d13D1 LEU 34 HB3 -0.15 -0.08 0.02 -0.04 1.64 1.39 2d13D1 LEU 34 HG -0.14 0.15 -0.21 -0.04 1.64 1.40 2d13D1 LEU 34 HD13 -0.51 -0.01 -0.13 -0.04 0.93 0.23 2d13D1 LEU 34 HD23 -0.25 -0.00 -0.15 -0.04 0.89 0.44 2d13D1 VAL 35 H 0.10 0.65 0.23 -0.55 8.24 8.66 2d13D1 VAL 35 HA 0.03 0.19 1.00 -0.75 4.13 4.59 2d13D1 VAL 35 HB 0.05 -0.08 -0.03 -0.04 2.12 2.01 2d13D1 VAL 35 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.67 2d13D1 VAL 35 HG23 0.02 0.02 -0.31 -0.04 0.95 0.65 2d13D1 SER 36 H 0.01 0.97 0.31 -0.55 8.46 9.20 2d13D1 SER 36 HA 0.05 0.11 1.06 -0.75 4.49 4.96 2d13D1 SER 36 HB2 0.13 0.04 -0.00 -0.04 3.95 4.08 2d13D1 SER 36 HB3 0.04 -0.00 0.11 -0.04 3.93 4.03 2d13D1 MET 37 H -0.00 0.14 0.11 -0.55 8.47 8.17 2d13D1 MET 37 HA -0.13 0.16 0.78 -0.75 4.52 4.58 2d13D1 MET 37 HB2 -0.01 -0.04 0.02 -0.04 2.15 2.08 2d13D1 MET 37 HB3 -0.03 0.01 -0.18 -0.04 2.03 1.79 2d13D1 MET 37 HG2 -0.02 -0.01 -0.19 -0.04 2.63 2.37 2d13D1 MET 37 HG3 -0.02 -0.03 -0.13 -0.04 2.56 2.34 2d13D1 MET 37 HE3 -0.02 0.01 -0.49 -0.04 2.10 1.55 2d13D1 VAL 38 H -0.14 0.67 0.25 -0.55 8.24 8.47 2d13D1 VAL 38 HA 0.01 0.10 0.91 -0.75 4.13 4.40 2d13D1 VAL 38 HB -0.02 0.09 0.07 -0.04 2.12 2.22 2d13D1 VAL 38 HG13 0.06 -0.03 -0.02 -0.04 0.97 0.94 2d13D1 VAL 38 HG23 0.00 -0.00 -0.25 -0.04 0.95 0.66 2d13D1 SER 39 H 0.04 0.14 0.07 -0.55 8.46 8.15 2d13D1 SER 39 HA 0.06 0.16 0.51 -0.75 4.49 4.47 2d13D1 SER 39 HB2 0.04 0.06 0.09 -0.04 3.95 4.09 2d13D1 SER 39 HB3 0.04 -0.02 0.05 -0.04 3.93 3.95 2d13D1 LEU 54 HA 0.01 0.04 0.21 -0.75 4.35 3.85 2d13D1 LEU 54 HB2 0.01 -0.04 0.09 -0.04 1.64 1.67 2d13D1 LEU 54 HB3 -0.14 0.01 -0.07 -0.04 1.64 1.40 2d13D1 LEU 54 HG -0.14 0.05 0.05 -0.04 1.64 1.57 2d13D1 LEU 54 HD13 -0.43 -0.01 0.03 -0.04 0.93 0.48 2d13D1 LEU 54 HD23 -0.37 0.01 -0.01 -0.04 0.89 0.48 2d13D1 THR 55 H 0.17 0.25 0.10 -0.55 8.28 8.24 2d13D1 THR 55 HA 0.33 0.06 0.42 -0.75 4.39 4.45 2d13D1 THR 55 HB 0.31 0.00 -0.04 -0.04 4.32 4.54 2d13D1 THR 55 HG23 0.20 -0.00 -0.14 -0.04 1.22 1.23 2d13D1 SER 56 H 0.10 0.22 -0.28 -0.55 8.46 7.95 2d13D1 SER 56 HA 0.05 0.09 0.40 -0.75 4.49 4.28 2d13D1 SER 56 HB2 0.05 0.05 -0.03 -0.04 3.95 3.98 2d13D1 SER 56 HB3 0.05 0.05 -0.01 -0.04 3.93 3.98 2d13D1 LEU 57 H 0.09 0.20 -0.41 -0.55 8.37 7.70 2d13D1 LEU 57 HA 0.01 0.07 0.39 -0.75 4.35 4.06 2d13D1 LEU 57 HB2 0.13 0.29 0.14 -0.04 1.64 2.15 2d13D1 LEU 57 HB3 0.07 0.01 -0.12 -0.04 1.64 1.56 2d13D1 LEU 57 HG 0.04 -0.01 -0.03 -0.04 1.64 1.59 2d13D1 LEU 57 HD13 0.02 0.01 -0.14 -0.04 0.93 0.78 2d13D1 LEU 57 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 2d13D1 GLN 58 H 0.13 0.30 -0.16 -0.55 8.47 8.19 2d13D1 GLN 58 HA -0.37 0.09 0.37 -0.75 4.36 3.70 2d13D1 GLN 58 HB2 0.21 0.03 0.12 -0.04 2.15 2.48 2d13D1 GLN 58 HB3 0.05 -0.02 -0.04 -0.04 2.02 1.97 2d13D1 GLN 58 HG2 0.24 0.13 0.03 -0.04 2.40 2.76 2d13D1 GLN 58 HG3 0.30 0.05 0.04 -0.04 2.39 2.74 2d13D1 GLN 58 HE21 -0.42 0.05 0.21 -0.04 6.97 6.78 2d13D1 GLN 58 HE22 -0.13 0.20 0.11 -0.04 7.69 7.82 2d13D1 ALA 59 H -0.03 0.59 -0.16 -0.55 8.40 8.26 2d13D1 ALA 59 HA -0.19 0.01 0.32 -0.75 4.34 3.73 2d13D1 ALA 59 HB3 -0.04 0.06 0.08 -0.04 1.41 1.47 2d13D1 ARG 60 H -0.05 0.52 -0.29 -0.55 8.46 8.09 2d13D1 ARG 60 HA 0.03 0.02 0.39 -0.75 4.34 4.03 2d13D1 ARG 60 HB2 0.02 0.12 0.14 -0.04 1.90 2.14 2d13D1 ARG 60 HB3 -0.02 0.06 0.05 -0.04 1.80 1.85 2d13D1 ARG 60 HG2 0.21 0.00 0.01 -0.04 1.67 1.86 2d13D1 ARG 60 HG3 0.10 -0.03 0.02 -0.04 1.67 1.72 2d13D1 ARG 60 HD2 0.20 -0.01 -0.06 -0.04 3.22 3.30 2d13D1 ARG 60 HD3 0.19 -0.03 -0.02 -0.04 3.22 3.32 2d13D1 ALA 61 H -0.25 0.47 -0.25 -0.55 8.40 7.83 2d13D1 ALA 61 HA -0.39 -0.00 0.39 -0.75 4.34 3.58 2d13D1 ALA 61 HB3 -0.59 0.01 0.11 -0.04 1.41 0.90 2d13D1 LEU 62 H -0.27 0.41 -0.32 -0.55 8.37 7.63 2d13D1 LEU 62 HA -0.08 0.15 0.70 -0.75 4.35 4.36 2d13D1 LEU 62 HB2 -0.21 0.05 0.05 -0.04 1.64 1.49 2d13D1 LEU 62 HB3 -0.11 -0.01 0.00 -0.04 1.64 1.48 2d13D1 LEU 62 HG -0.62 -0.01 -0.14 -0.04 1.64 0.82 2d13D1 LEU 62 HD13 -0.21 -0.04 -0.24 -0.04 0.93 0.39 2d13D1 LEU 62 HD23 0.18 0.02 -0.20 -0.04 0.89 0.84 2d13D1 GLY 63 H -0.02 0.30 -0.29 -0.55 8.43 7.88 2d13D1 GLY 63 HA2 0.04 -0.02 0.30 -0.51 4.01 3.81 2d13D1 GLY 63 HA3 0.03 0.02 0.40 -0.51 4.01 3.95 2d13D1 ILE 64 H -0.07 0.33 -0.17 -0.55 8.25 7.79 2d13D1 ILE 64 HA -0.09 0.25 0.84 -0.75 4.18 4.43 2d13D1 ILE 64 HB -0.13 -0.16 -0.08 -0.04 1.89 1.47 2d13D1 ILE 64 HG12 -0.10 0.13 -0.13 -0.04 1.49 1.35 2d13D1 ILE 64 HG13 -0.08 0.22 -0.43 -0.04 1.21 0.88 2d13D1 ILE 64 HG23 -0.12 0.06 -0.27 -0.04 0.93 0.56 2d13D1 ILE 64 HD13 -0.12 -0.05 -0.11 -0.04 0.88 0.55 2d13D1 PRO 65 HA 0.02 0.01 0.46 -0.51 4.44 4.42 2d13D1 PRO 65 HB2 0.23 0.00 -0.01 -0.04 2.28 2.45 2d13D1 PRO 65 HB3 0.08 -0.01 0.09 -0.04 2.02 2.14 2d13D1 PRO 65 HG2 -0.13 0.08 0.13 -0.04 2.03 2.07 2d13D1 PRO 65 HG3 -0.03 0.01 0.07 -0.04 2.03 2.04 2d13D1 PRO 65 HD2 -0.19 0.27 0.22 -0.04 3.68 3.94 2d13D1 PRO 65 HD3 -0.12 0.20 0.25 -0.04 3.65 3.94 2d13D1 ILE 66 H 0.05 0.16 0.21 -0.55 8.25 8.12 2d13D1 ILE 66 HA 0.05 0.23 1.06 -0.75 4.18 4.76 2d13D1 ILE 66 HB -0.01 0.05 -0.07 -0.04 1.89 1.81 2d13D1 ILE 66 HG12 0.05 0.01 -0.33 -0.04 1.49 1.17 2d13D1 ILE 66 HG13 0.05 -0.00 -0.11 -0.04 1.21 1.10 2d13D1 ILE 66 HG23 0.04 -0.02 -0.04 -0.04 0.93 0.86 2d13D1 ILE 66 HD13 0.12 -0.02 -0.21 -0.04 0.88 0.73 2d13D1 ILE 67 H 0.04 0.68 0.35 -0.55 8.25 8.77 2d13D1 ILE 67 HA -0.00 0.17 0.96 -0.75 4.18 4.55 2d13D1 ILE 67 HB -0.03 -0.11 0.14 -0.04 1.89 1.85 2d13D1 ILE 67 HG12 -0.06 0.06 -0.22 -0.04 1.49 1.23 2d13D1 ILE 67 HG13 0.03 0.05 -0.19 -0.04 1.21 1.06 2d13D1 ILE 67 HG23 -0.07 0.01 -0.19 -0.04 0.93 0.64 2d13D1 ILE 67 HD13 -0.43 0.01 -0.15 -0.04 0.88 0.27 2d13D1 LYS 68 H -0.03 0.22 0.12 -0.55 8.42 8.18 2d13D1 LYS 68 HA -0.15 0.34 0.99 -0.75 4.32 4.75 2d13D1 LYS 68 HB2 -0.02 -0.01 0.16 -0.04 1.87 1.96 2d13D1 LYS 68 HB3 -0.31 0.03 -0.01 -0.04 1.79 1.46 2d13D1 LYS 68 HG2 -0.02 0.02 -0.08 -0.04 1.46 1.33 2d13D1 LYS 68 HG3 0.01 -0.02 -0.16 -0.04 1.46 1.26 2d13D1 LYS 68 HD2 0.10 0.02 -0.02 -0.04 1.69 1.74 2d13D1 LYS 68 HD3 0.09 0.01 -0.04 -0.04 1.68 1.70 2d13D1 LYS 68 HE2 0.06 -0.03 -0.09 -0.04 2.99 2.89 2d13D1 LYS 68 HE3 0.06 -0.02 -0.07 -0.04 2.99 2.93 2d13D1 GLY 69 H -0.28 0.52 0.24 -0.55 8.43 8.37 2d13D1 GLY 69 HA2 -0.28 0.19 0.79 -0.51 4.01 4.20 2d13D1 GLY 69 HA3 -0.18 -0.03 0.17 -0.51 4.01 3.46 2d13D1 PHE 70 H 0.04 0.23 0.13 -0.55 8.34 8.19 2d13D1 PHE 70 HA 0.02 0.32 1.01 -0.75 4.62 5.21 2d13D1 PHE 70 HB2 0.01 -0.03 0.05 -0.04 3.15 3.14 2d13D1 PHE 70 HB3 0.01 0.07 0.05 -0.04 3.06 3.15 2d13D1 PHE 70 HD2 0.01 0.02 -0.01 -0.04 7.28 7.25 2d13D1 PHE 70 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 2d13D1 PHE 70 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.21 2d13D1 THR 71 H 0.12 0.45 0.12 -0.55 8.28 8.42 2d13D1 THR 71 HA 0.07 0.19 0.54 -0.75 4.39 4.43 2d13D1 THR 71 HB 0.03 0.01 -0.98 -0.04 4.32 3.35 2d13D1 THR 71 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 2d13D1 VAL 79 HA -0.02 0.02 0.20 -0.75 4.13 3.57 2d13D1 VAL 79 HB -0.00 -0.08 0.10 -0.04 2.12 2.10 2d13D1 VAL 79 HG13 -0.04 0.03 -0.18 -0.04 0.97 0.74 2d13D1 VAL 79 HG23 -0.02 0.01 0.02 -0.04 0.95 0.91 2d13D1 GLU 80 H 0.00 0.19 0.14 -0.55 8.60 8.39 2d13D1 GLU 80 HA -0.01 0.16 0.57 -0.75 4.29 4.26 2d13D1 GLU 80 HB2 -0.00 0.01 0.11 -0.04 2.09 2.17 2d13D1 GLU 80 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 2d13D1 GLU 80 HG2 0.00 0.03 0.02 -0.04 2.34 2.34 2d13D1 GLU 80 HG3 0.00 0.00 0.01 -0.04 2.34 2.31 2d13D1 ASP 81 H 0.01 0.14 -0.09 -0.55 8.40 7.91 2d13D1 ASP 81 HA 0.01 0.15 0.45 -0.75 4.63 4.49 2d13D1 ASP 81 HB2 0.02 -0.06 -0.18 -0.04 2.71 2.45 2d13D1 ASP 81 HB3 0.03 0.12 -0.11 -0.04 2.70 2.69 2d13D1 LEU 82 H -0.00 0.14 -0.34 -0.55 8.37 7.61 2d13D1 LEU 82 HA -0.02 0.04 0.25 -0.75 4.35 3.87 2d13D1 LEU 82 HB2 -0.01 -0.04 -0.02 -0.04 1.64 1.53 2d13D1 LEU 82 HB3 -0.02 0.16 0.01 -0.04 1.64 1.76 2d13D1 LEU 82 HG -0.01 0.07 -0.28 -0.04 1.64 1.37 2d13D1 LEU 82 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.78 2d13D1 LEU 82 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 2d13D1 LYS 83 H -0.01 0.29 -0.39 -0.55 8.42 7.75 2d13D1 LYS 83 HA -0.02 0.06 0.28 -0.75 4.32 3.89 2d13D1 LYS 83 HB2 -0.02 0.04 0.11 -0.04 1.87 1.96 2d13D1 LYS 83 HB3 -0.01 0.12 0.12 -0.04 1.79 1.98 2d13D1 LYS 83 HG2 -0.01 -0.00 -0.24 -0.04 1.46 1.16 2d13D1 LYS 83 HG3 -0.02 0.06 -0.02 -0.04 1.46 1.44 2d13D1 LYS 83 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 2d13D1 LYS 83 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2d13D1 LYS 83 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 2d13D1 LYS 83 HE3 -0.01 0.07 -0.08 -0.04 2.99 2.92 2d13D1 ASN 84 H -0.01 0.41 -0.21 -0.55 8.53 8.17 2d13D1 ASN 84 HA -0.01 0.04 0.35 -0.75 4.76 4.38 2d13D1 ASN 84 HB2 0.00 0.05 0.13 -0.04 2.88 3.02 2d13D1 ASN 84 HB3 0.00 -0.02 0.01 -0.04 2.79 2.74 2d13D1 ASN 84 HD21 0.00 -0.06 -0.00 -0.04 7.03 6.93 2d13D1 ASN 84 HD22 0.00 0.06 -0.00 -0.04 7.74 7.77 2d13D1 VAL 85 H -0.02 0.34 -0.54 -0.55 8.24 7.47 2d13D1 VAL 85 HA -0.03 0.08 0.54 -0.75 4.13 3.96 2d13D1 VAL 85 HB -0.03 0.09 0.07 -0.04 2.12 2.21 2d13D1 VAL 85 HG13 -0.06 -0.02 -0.21 -0.04 0.97 0.64 2d13D1 VAL 85 HG23 -0.03 0.04 -0.08 -0.04 0.95 0.84 2d13D1 LEU 86 H -0.02 0.50 -0.04 -0.55 8.37 8.26 2d13D1 LEU 86 HA -0.03 0.03 0.39 -0.75 4.35 3.99 2d13D1 LEU 86 HB2 -0.01 0.08 0.03 -0.04 1.64 1.69 2d13D1 LEU 86 HB3 -0.00 0.00 -0.05 -0.04 1.64 1.55 2d13D1 LEU 86 HG -0.01 0.11 -0.06 -0.04 1.64 1.63 2d13D1 LEU 86 HD13 -0.00 -0.03 -0.17 -0.04 0.93 0.69 2d13D1 LEU 86 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.67 2d13D1 GLU 87 H -0.02 0.51 -0.16 -0.55 8.60 8.39 2d13D1 GLU 87 HA -0.01 0.10 0.41 -0.75 4.29 4.04 2d13D1 GLU 87 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 2d13D1 GLU 87 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.94 2d13D1 GLU 87 HG2 -0.01 -0.00 -0.08 -0.04 2.34 2.21 2d13D1 GLU 87 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 2d13D1 GLY 88 H -0.03 0.24 -0.48 -0.55 8.43 7.61 2d13D1 GLY 88 HA2 -0.02 0.10 0.56 -0.51 4.01 4.14 2d13D1 GLY 88 HA3 -0.04 -0.03 0.27 -0.51 4.01 3.71 2d13D1 LEU 89 H -0.03 0.43 -0.55 -0.55 8.37 7.67 2d13D1 LEU 89 HA -0.04 0.15 0.94 -0.75 4.35 4.65 2d13D1 LEU 89 HB2 -0.01 0.13 0.00 -0.04 1.64 1.72 2d13D1 LEU 89 HB3 0.03 -0.07 -0.16 -0.04 1.64 1.40 2d13D1 LEU 89 HG -0.13 0.19 -0.13 -0.04 1.64 1.53 2d13D1 LEU 89 HD13 -0.09 -0.04 -0.17 -0.04 0.93 0.59 2d13D1 LEU 89 HD23 -0.55 0.02 -0.18 -0.04 0.89 0.14 2d13D1 LYS 90 H 0.09 0.14 0.03 -0.55 8.42 8.12 2d13D1 LYS 90 HA 0.04 0.22 0.73 -0.75 4.32 4.55 2d13D1 LYS 90 HB2 0.08 -0.04 0.20 -0.04 1.87 2.07 2d13D1 LYS 90 HB3 0.04 -0.01 0.13 -0.04 1.79 1.91 2d13D1 LYS 90 HG2 0.03 0.05 -0.02 -0.04 1.46 1.47 2d13D1 LYS 90 HG3 0.03 0.02 -0.07 -0.04 1.46 1.40 2d13D1 LYS 90 HD2 0.04 -0.02 0.04 -0.04 1.69 1.71 2d13D1 LYS 90 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2d13D1 LYS 90 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 2d13D1 LYS 90 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 2d13D1 VAL 91 H 0.05 0.52 -0.04 -0.55 8.24 8.22 2d13D1 VAL 91 HA 0.05 0.13 0.73 -0.75 4.13 4.28 2d13D1 VAL 91 HB 0.07 -0.02 0.09 -0.04 2.12 2.22 2d13D1 VAL 91 HG13 0.13 -0.03 -0.43 -0.04 0.97 0.60 2d13D1 VAL 91 HG23 0.06 0.01 -0.19 -0.04 0.95 0.78 2d13D1 ASP 92 H 0.06 1.01 0.43 -0.55 8.40 9.35 2d13D1 ASP 92 HA 0.03 0.23 0.87 -0.75 4.63 5.01 2d13D1 ASP 92 HB2 0.07 -0.01 0.11 -0.04 2.71 2.83 2d13D1 ASP 92 HB3 0.04 -0.02 0.20 -0.04 2.70 2.88 2d13D1 GLY 93 H 0.09 0.21 0.20 -0.55 8.43 8.38 2d13D1 GLY 93 HA2 0.06 0.13 0.54 -0.51 4.01 4.22 2d13D1 GLY 93 HA3 0.17 -0.01 0.30 -0.51 4.01 3.96 2d13D1 ILE 94 H 0.10 0.64 0.26 -0.55 8.25 8.70 2d13D1 ILE 94 HA 0.12 0.32 1.09 -0.75 4.18 4.96 2d13D1 ILE 94 HB 0.06 -0.06 -0.09 -0.04 1.89 1.75 2d13D1 ILE 94 HG12 0.02 0.14 0.06 -0.04 1.49 1.67 2d13D1 ILE 94 HG13 0.01 -0.11 0.05 -0.04 1.21 1.12 2d13D1 ILE 94 HG23 0.05 -0.00 -0.21 -0.04 0.93 0.72 2d13D1 ILE 94 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.69 2d13D1 VAL 95 H 0.13 0.65 0.40 -0.55 8.24 8.88 2d13D1 VAL 95 HA 0.21 0.19 1.02 -0.75 4.13 4.80 2d13D1 VAL 95 HB 0.14 -0.05 0.07 -0.04 2.12 2.23 2d13D1 VAL 95 HG13 0.17 0.02 -0.13 -0.04 0.97 0.99 2d13D1 VAL 95 HG23 0.14 0.01 -0.15 -0.04 0.95 0.91 2d13D1 ALA 96 H 0.06 0.69 0.39 -0.55 8.40 8.99 2d13D1 ALA 96 HA 0.07 0.12 0.94 -0.75 4.34 4.72 2d13D1 ALA 96 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 2d13D1 GLY 97 H 0.09 0.19 0.04 -0.55 8.43 8.20 2d13D1 GLY 97 HA2 0.14 0.21 0.74 -0.51 4.01 4.59 2d13D1 GLY 97 HA3 0.12 -0.04 0.18 -0.51 4.01 3.77 2d13D1 ALA 98 H 0.13 0.32 -0.30 -0.55 8.40 8.00 2d13D1 ALA 98 HA 0.11 0.07 0.82 -0.75 4.34 4.58 2d13D1 ALA 98 HB3 0.16 0.00 -0.15 -0.04 1.41 1.38 2d13D1 LEU 99 H 0.05 0.05 0.10 -0.55 8.37 8.02 2d13D1 LEU 99 HA -0.09 0.82 0.74 -0.75 4.35 5.06 2d13D1 LEU 99 HB2 -0.06 -0.00 0.09 -0.04 1.64 1.63 2d13D1 LEU 99 HB3 -0.10 -0.09 0.14 -0.04 1.64 1.54 2d13D1 LEU 99 HG -0.22 -0.03 -0.19 -0.04 1.64 1.16 2d13D1 LEU 99 HD13 -0.40 0.04 -0.01 -0.04 0.93 0.51 2d13D1 LEU 99 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.86 2d13D1 ALA 100 H -0.06 0.09 -0.03 -0.55 8.40 7.86 2d13D1 ALA 100 HA -1.19 0.08 0.52 -0.75 4.34 3.00 2d13D1 ALA 100 HB3 -0.37 0.04 0.01 -0.04 1.41 1.05 2d13D1 SER 101 H 0.62 0.24 -0.11 -0.55 8.46 8.66 2d13D1 SER 101 HA 0.17 0.06 0.39 -0.75 4.49 4.35 2d13D1 SER 101 HB2 0.12 0.33 0.16 -0.04 3.95 4.51 2d13D1 SER 101 HB3 0.24 -0.08 -0.06 -0.04 3.93 4.00 2d13D1 ARG 102 H 0.22 0.22 0.09 -0.55 8.46 8.44 2d13D1 ARG 102 HA 0.17 0.11 0.39 -0.75 4.34 4.25 2d13D1 ARG 102 HB2 0.14 -0.03 0.20 -0.04 1.90 2.16 2d13D1 ARG 102 HB3 0.10 0.09 0.07 -0.04 1.80 2.01 2d13D1 ARG 102 HG2 0.09 0.08 0.04 -0.04 1.67 1.84 2d13D1 ARG 102 HG3 0.12 0.04 0.07 -0.04 1.67 1.86 2d13D1 ARG 102 HD2 0.32 -0.13 0.01 -0.04 3.22 3.37 2d13D1 ARG 102 HD3 0.13 0.02 0.05 -0.04 3.22 3.38 2d13D1 TYR 103 H 0.23 0.06 -0.14 -0.55 8.29 7.89 2d13D1 TYR 103 HA 0.01 0.10 0.18 -0.75 4.56 4.10 2d13D1 TYR 103 HB2 0.02 0.05 0.10 -0.04 3.06 3.18 2d13D1 TYR 103 HB3 0.03 -0.15 0.11 -0.04 2.98 2.92 2d13D1 TYR 103 HD2 0.01 -0.04 -0.03 -0.04 7.15 7.05 2d13D1 TYR 103 HE2 0.01 0.03 -0.03 -0.04 6.85 6.81 2d13D1 GLN 104 H 0.26 0.05 -0.09 -0.55 8.47 8.14 2d13D1 GLN 104 HA -0.08 0.06 0.33 -0.75 4.36 3.92 2d13D1 GLN 104 HB2 0.12 -0.06 0.09 -0.04 2.15 2.25 2d13D1 GLN 104 HB3 0.05 0.04 -0.04 -0.04 2.02 2.03 2d13D1 GLN 104 HG2 0.19 0.05 0.03 -0.04 2.40 2.63 2d13D1 GLN 104 HG3 0.22 -0.06 0.06 -0.04 2.39 2.56 2d13D1 GLN 104 HE21 0.08 0.00 -0.02 -0.04 6.97 6.99 2d13D1 GLN 104 HE22 0.08 0.03 -0.04 -0.04 7.69 7.72 2d13D1 LYS 105 H -0.01 0.29 -0.08 -0.55 8.42 8.07 2d13D1 LYS 105 HA -0.20 -0.03 0.32 -0.75 4.32 3.66 2d13D1 LYS 105 HB2 -0.55 -0.07 0.04 -0.04 1.87 1.25 2d13D1 LYS 105 HB3 -0.42 0.10 0.08 -0.04 1.79 1.51 2d13D1 LYS 105 HG2 -0.56 0.04 -0.19 -0.04 1.46 0.71 2d13D1 LYS 105 HG3 -0.57 -0.03 -0.02 -0.04 1.46 0.81 2d13D1 LYS 105 HD2 -2.65 -0.02 -0.07 -0.04 1.69 -1.09 2d13D1 LYS 105 HD3 -2.35 -0.04 -0.08 -0.04 1.68 -0.84 2d13D1 LYS 105 HE2 -0.87 0.00 -0.06 -0.04 2.99 2.02 2d13D1 LYS 105 HE3 -2.10 0.03 -0.05 -0.04 2.99 0.82 2d13D1 GLU 106 H -0.13 0.85 -0.16 -0.55 8.60 8.62 2d13D1 GLU 106 HA -0.14 -0.02 0.38 -0.75 4.29 3.75 2d13D1 GLU 106 HB2 -0.06 0.01 0.05 -0.04 2.09 2.05 2d13D1 GLU 106 HB3 -0.12 0.10 0.14 -0.04 1.99 2.07 2d13D1 GLU 106 HG2 -0.09 -0.00 -0.22 -0.04 2.34 1.98 2d13D1 GLU 106 HG3 -0.07 -0.02 -0.01 -0.04 2.34 2.20 2d13D1 ARG 107 H -0.22 0.62 0.09 -0.55 8.46 8.40 2d13D1 ARG 107 HA -0.13 0.01 0.40 -0.75 4.34 3.87 2d13D1 ARG 107 HB2 -0.29 0.09 0.15 -0.04 1.90 1.81 2d13D1 ARG 107 HB3 -0.17 -0.03 0.01 -0.04 1.80 1.56 2d13D1 ARG 107 HG2 -0.19 -0.01 0.03 -0.04 1.67 1.46 2d13D1 ARG 107 HG3 -0.38 0.03 0.06 -0.04 1.67 1.35 2d13D1 ARG 107 HD2 -1.03 -0.04 -0.06 -0.04 3.22 2.05 2d13D1 ARG 107 HD3 -0.27 -0.01 -0.01 -0.04 3.22 2.89 2d13D1 ILE 108 H -0.13 0.52 -0.21 -0.55 8.25 7.88 2d13D1 ILE 108 HA -0.07 0.04 0.44 -0.75 4.18 3.83 2d13D1 ILE 108 HB -0.10 0.10 0.08 -0.04 1.89 1.93 2d13D1 ILE 108 HG12 -0.04 -0.02 -0.04 -0.04 1.49 1.34 2d13D1 ILE 108 HG13 -0.08 0.11 -0.01 -0.04 1.21 1.19 2d13D1 ILE 108 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.63 2d13D1 ILE 108 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.67 2d13D1 GLU 109 H -0.13 0.64 0.04 -0.55 8.60 8.60 2d13D1 GLU 109 HA -0.10 0.03 0.38 -0.75 4.29 3.84 2d13D1 GLU 109 HB2 -0.14 0.12 0.15 -0.04 2.09 2.18 2d13D1 GLU 109 HB3 -0.12 -0.02 0.02 -0.04 1.99 1.83 2d13D1 GLU 109 HG2 -0.16 -0.03 0.00 -0.04 2.34 2.11 2d13D1 GLU 109 HG3 -0.19 0.06 0.06 -0.04 2.34 2.22 2d13D1 ASN 110 H -0.09 0.48 -0.31 -0.55 8.53 8.06 2d13D1 ASN 110 HA -0.06 0.02 0.44 -0.75 4.76 4.41 2d13D1 ASN 110 HB2 -0.08 0.13 0.15 -0.04 2.88 3.04 2d13D1 ASN 110 HB3 -0.06 -0.06 0.03 -0.04 2.79 2.67 2d13D1 ASN 110 HD21 -0.06 -0.07 -0.10 -0.04 7.03 6.75 2d13D1 ASN 110 HD22 -0.07 -0.04 -0.07 -0.04 7.74 7.53 2d13D1 VAL 111 H -0.07 0.48 -0.13 -0.55 8.24 7.97 2d13D1 VAL 111 HA -0.04 -0.01 0.40 -0.75 4.13 3.73 2d13D1 VAL 111 HB -0.05 0.10 0.19 -0.04 2.12 2.33 2d13D1 VAL 111 HG13 -0.03 -0.03 -0.18 -0.04 0.97 0.70 2d13D1 VAL 111 HG23 -0.05 0.04 0.05 -0.04 0.95 0.95 2d13D1 ALA 112 H -0.05 0.47 -0.27 -0.55 8.40 8.00 2d13D1 ALA 112 HA -0.03 0.03 0.39 -0.75 4.34 3.98 2d13D1 ALA 112 HB3 -0.05 0.05 -0.03 -0.04 1.41 1.34 2d13D1 ARG 113 H -0.05 0.42 -0.20 -0.55 8.46 8.08 2d13D1 ARG 113 HA -0.04 0.05 0.48 -0.75 4.34 4.08 2d13D1 ARG 113 HB2 -0.05 0.02 0.16 -0.04 1.90 1.99 2d13D1 ARG 113 HB3 -0.04 0.14 0.21 -0.04 1.80 2.07 2d13D1 ARG 113 HG2 -0.03 0.01 -0.23 -0.04 1.67 1.38 2d13D1 ARG 113 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.59 2d13D1 ARG 113 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.12 2d13D1 ARG 113 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 2d13D1 GLU 114 H -0.03 0.41 -0.13 -0.55 8.60 8.30 2d13D1 GLU 114 HA -0.02 -0.00 0.34 -0.75 4.29 3.86 2d13D1 GLU 114 HB2 -0.02 0.15 0.09 -0.04 2.09 2.26 2d13D1 GLU 114 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.94 2d13D1 GLU 114 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.27 2d13D1 GLU 114 HG3 -0.03 0.14 0.09 -0.04 2.34 2.50 2d13D1 LEU 115 H -0.02 0.19 -0.77 -0.55 8.37 7.22 2d13D1 LEU 115 HA -0.01 0.16 0.88 -0.75 4.35 4.62 2d13D1 LEU 115 HB2 -0.01 0.01 -0.01 -0.04 1.64 1.59 2d13D1 LEU 115 HB3 -0.01 0.03 0.06 -0.04 1.64 1.69 2d13D1 LEU 115 HG -0.02 0.01 -0.16 -0.04 1.64 1.43 2d13D1 LEU 115 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.70 2d13D1 LEU 115 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.79 2d13D1 GLY 116 H -0.02 0.42 -0.09 -0.55 8.43 8.20 2d13D1 GLY 116 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.80 2d13D1 GLY 116 HA3 -0.01 -0.00 0.44 -0.51 4.01 3.93 2d13D1 LEU 117 H -0.02 0.53 0.02 -0.55 8.37 8.35 2d13D1 LEU 117 HA -0.00 0.32 0.92 -0.75 4.35 4.84 2d13D1 LEU 117 HB2 -0.01 -0.12 -0.03 -0.04 1.64 1.44 2d13D1 LEU 117 HB3 0.02 -0.12 -0.13 -0.04 1.64 1.36 2d13D1 LEU 117 HG -0.00 0.04 -0.40 -0.04 1.64 1.24 2d13D1 LEU 117 HD13 0.01 -0.03 -0.18 -0.04 0.93 0.69 2d13D1 LEU 117 HD23 0.02 0.00 -0.26 -0.04 0.89 0.61 2d13D1 LYS 118 H -0.01 0.56 0.42 -0.55 8.42 8.83 2d13D1 LYS 118 HA -0.12 0.08 0.61 -0.75 4.32 4.14 2d13D1 LYS 118 HB2 -0.09 0.01 0.08 -0.04 1.87 1.83 2d13D1 LYS 118 HB3 -0.38 -0.04 0.04 -0.04 1.79 1.36 2d13D1 LYS 118 HG2 -0.09 -0.01 0.03 -0.04 1.46 1.35 2d13D1 LYS 118 HG3 -0.03 0.10 0.06 -0.04 1.46 1.55 2d13D1 LYS 118 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 2d13D1 LYS 118 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 2d13D1 LYS 118 HE2 -0.34 -0.01 -0.02 -0.04 2.99 2.58 2d13D1 LYS 118 HE3 -0.11 -0.02 0.01 -0.04 2.99 2.84 2d13D1 VAL 119 H -0.28 0.20 0.18 -0.55 8.24 7.79 2d13D1 VAL 119 HA -0.10 0.30 1.07 -0.75 4.13 4.65 2d13D1 VAL 119 HB -0.17 -0.05 0.05 -0.04 2.12 1.91 2d13D1 VAL 119 HG13 -0.10 -0.02 -0.13 -0.04 0.97 0.68 2d13D1 VAL 119 HG23 -0.10 0.02 -0.18 -0.04 0.95 0.65 2d13D1 TYR 120 H 0.10 0.75 0.41 -0.55 8.29 9.00 2d13D1 TYR 120 HA -0.09 0.16 0.92 -0.75 4.56 4.80 2d13D1 TYR 120 HB2 0.06 -0.07 0.11 -0.04 3.06 3.12 2d13D1 TYR 120 HB3 -0.14 -0.00 0.03 -0.04 2.98 2.83 2d13D1 TYR 120 HD2 0.15 0.01 -0.23 -0.04 7.15 7.04 2d13D1 TYR 120 HE2 0.13 0.01 -0.18 -0.04 6.85 6.77 2d13D1 THR 121 H -0.13 0.21 0.03 -0.55 8.28 7.84 2d13D1 THR 121 HA -0.03 0.18 0.86 -0.75 4.39 4.64 2d13D1 THR 121 HB -0.05 -0.02 0.09 -0.04 4.32 4.30 2d13D1 THR 121 HG23 -0.18 -0.02 -0.25 -0.04 1.22 0.73 2d13D1 PRO 122 HA -0.39 0.12 0.44 -0.51 4.44 4.09 2d13D1 PRO 122 HB2 -0.48 0.06 -0.04 -0.04 2.28 1.78 2d13D1 PRO 122 HB3 -1.95 0.07 0.08 -0.04 2.02 0.17 2d13D1 PRO 122 HG2 -0.04 -0.09 0.07 -0.04 2.03 1.93 2d13D1 PRO 122 HG3 -0.13 0.14 0.06 -0.04 2.03 2.06 2d13D1 PRO 122 HD2 -0.08 0.24 -0.04 -0.04 3.68 3.77 2d13D1 PRO 122 HD3 -0.48 0.09 -0.06 -0.04 3.65 3.17 2d13D1 ALA 123 H 0.06 0.14 -0.23 -0.55 8.40 7.82 2d13D1 ALA 123 HA -0.05 0.14 0.40 -0.75 4.34 4.07 2d13D1 ALA 123 HB3 0.15 -0.04 -0.05 -0.04 1.41 1.43 2d13D1 TRP 124 H 0.11 0.40 -0.81 -0.55 7.97 7.13 2d13D1 TRP 124 HA -0.11 0.18 1.09 -0.75 4.62 5.03 2d13D1 TRP 124 HB2 -0.07 -0.07 -0.01 -0.04 3.23 3.03 2d13D1 TRP 124 HB3 -0.09 0.20 0.12 -0.04 3.23 3.41 2d13D1 TRP 124 HD1 -0.06 0.04 -0.17 -0.04 7.22 7.00 2d13D1 TRP 124 HE1 -0.03 -0.00 -0.05 -0.04 10.20 10.07 2d13D1 TRP 124 HE3 -0.05 0.31 -0.25 -0.04 7.59 7.55 2d13D1 TRP 124 HZ2 -0.02 0.03 -0.06 -0.04 7.44 7.34 2d13D1 TRP 124 HZ3 -0.02 -0.07 -0.18 -0.04 7.13 6.82 2d13D1 TRP 124 HH2 -0.01 -0.17 -0.43 -0.04 7.19 6.53 2d13D1 GLU 125 H -1.13 0.57 0.34 -0.55 8.60 7.84 2d13D1 GLU 125 HA -0.57 0.00 0.40 -0.75 4.29 3.37 2d13D1 GLU 125 HB2 -0.40 0.07 -0.10 -0.04 2.09 1.62 2d13D1 GLU 125 HB3 -0.30 -0.02 0.22 -0.04 1.99 1.85 2d13D1 GLU 125 HG2 -0.86 -0.03 0.12 -0.04 2.34 1.54 2d13D1 GLU 125 HG3 -2.62 -0.04 0.05 -0.04 2.34 -0.31 2d13D1 LYS 126 H -0.29 0.09 -0.19 -0.55 8.42 7.48 2d13D1 LYS 126 HA -0.10 0.21 0.94 -0.75 4.32 4.62 2d13D1 LYS 126 HB2 -0.09 -0.08 0.03 -0.04 1.87 1.69 2d13D1 LYS 126 HB3 -0.11 0.18 -0.06 -0.04 1.79 1.77 2d13D1 LYS 126 HG2 -0.41 -0.04 -0.23 -0.04 1.46 0.74 2d13D1 LYS 126 HG3 -0.43 -0.09 -0.24 -0.04 1.46 0.66 2d13D1 LYS 126 HD2 -0.16 0.27 -0.03 -0.04 1.69 1.72 2d13D1 LYS 126 HD3 -0.67 -0.09 -0.11 -0.04 1.68 0.77 2d13D1 LYS 126 HE2 -0.07 -0.09 -0.09 -0.04 2.99 2.70 2d13D1 LYS 126 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.87 2d13D1 ASP 127 H -0.03 0.17 0.10 -0.55 8.40 8.09 2d13D1 ASP 127 HA -0.02 0.16 0.39 -0.75 4.63 4.40 2d13D1 ASP 127 HB2 0.01 0.13 0.13 -0.04 2.71 2.93 2d13D1 ASP 127 HB3 0.03 -0.04 0.15 -0.04 2.70 2.80 2d13D1 PRO 128 HA 0.12 0.08 0.36 -0.51 4.44 4.49 2d13D1 PRO 128 HB2 -0.08 -0.00 0.15 -0.04 2.28 2.30 2d13D1 PRO 128 HB3 -0.26 -0.11 0.07 -0.04 2.02 1.68 2d13D1 PRO 128 HG2 -0.18 0.08 0.11 -0.04 2.03 2.00 2d13D1 PRO 128 HG3 0.02 0.07 0.12 -0.04 2.03 2.19 2d13D1 PRO 128 HD2 -0.02 0.09 0.20 -0.04 3.68 3.91 2d13D1 PRO 128 HD3 -0.02 0.30 0.22 -0.04 3.65 4.10 2d13D1 TYR 129 H 0.13 0.16 -0.06 -0.55 8.29 7.97 2d13D1 TYR 129 HA -0.01 0.12 0.40 -0.75 4.56 4.32 2d13D1 TYR 129 HB2 -0.02 0.03 0.09 -0.04 3.06 3.12 2d13D1 TYR 129 HB3 -0.01 -0.03 0.06 -0.04 2.98 2.97 2d13D1 TYR 129 HD2 0.01 -0.00 -0.08 -0.04 7.15 7.03 2d13D1 TYR 129 HE2 0.03 0.02 -0.07 -0.04 6.85 6.79 2d13D1 GLN 130 H 0.12 0.07 -0.19 -0.55 8.47 7.94 2d13D1 GLN 130 HA -0.07 0.08 0.39 -0.75 4.36 4.01 2d13D1 GLN 130 HB2 0.05 0.04 0.07 -0.04 2.15 2.27 2d13D1 GLN 130 HB3 0.03 0.06 -0.02 -0.04 2.02 2.05 2d13D1 GLN 130 HG2 0.13 -0.09 0.03 -0.04 2.40 2.43 2d13D1 GLN 130 HG3 0.06 0.05 0.02 -0.04 2.39 2.49 2d13D1 GLN 130 HE21 0.19 0.05 -0.04 -0.04 6.97 7.13 2d13D1 GLN 130 HE22 0.25 -0.04 -0.04 -0.04 7.69 7.82 2d13D1 TYR 131 H 0.09 0.77 -0.16 -0.55 8.29 8.44 2d13D1 TYR 131 HA -0.20 0.04 0.34 -0.75 4.56 3.99 2d13D1 TYR 131 HB2 -0.14 0.01 -0.15 -0.04 3.06 2.74 2d13D1 TYR 131 HB3 -0.11 0.06 -0.00 -0.04 2.98 2.89 2d13D1 TYR 131 HD2 -0.32 -0.01 -0.06 -0.04 7.15 6.72 2d13D1 TYR 131 HE2 -0.80 -0.01 -0.09 -0.04 6.85 5.90 2d13D1 MET 132 H -0.10 0.55 -0.19 -0.55 8.47 8.18 2d13D1 MET 132 HA -0.43 -0.00 0.37 -0.75 4.52 3.70 2d13D1 MET 132 HB2 -0.16 0.09 0.14 -0.04 2.15 2.18 2d13D1 MET 132 HB3 -0.15 -0.05 -0.02 -0.04 2.03 1.77 2d13D1 MET 132 HG2 -0.02 0.15 0.02 -0.04 2.63 2.74 2d13D1 MET 132 HG3 0.04 0.04 -0.13 -0.04 2.56 2.47 2d13D1 MET 132 HE3 0.14 0.01 -0.01 -0.04 2.10 2.20 2d13D1 LEU 133 H -0.28 0.56 -0.21 -0.55 8.37 7.89 2d13D1 LEU 133 HA -0.23 -0.02 0.39 -0.75 4.35 3.73 2d13D1 LEU 133 HB2 -0.53 0.07 0.10 -0.04 1.64 1.25 2d13D1 LEU 133 HB3 -0.18 0.10 0.12 -0.04 1.64 1.63 2d13D1 LEU 133 HG -0.02 -0.05 0.04 -0.04 1.64 1.57 2d13D1 LEU 133 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 2d13D1 LEU 133 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.78 2d13D1 GLU 134 H -0.17 0.58 -0.21 -0.55 8.60 8.26 2d13D1 GLU 134 HA -0.06 0.03 0.51 -0.75 4.29 4.01 2d13D1 GLU 134 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.09 2d13D1 GLU 134 HB3 -0.10 0.11 0.16 -0.04 1.99 2.12 2d13D1 GLU 134 HG2 0.00 -0.01 -0.28 -0.04 2.34 2.02 2d13D1 GLU 134 HG3 0.06 -0.01 0.01 -0.04 2.34 2.35 2d13D1 ILE 135 H -0.39 0.48 -0.15 -0.55 8.25 7.65 2d13D1 ILE 135 HA -0.71 0.03 0.38 -0.75 4.18 3.12 2d13D1 ILE 135 HB -0.48 0.14 0.12 -0.04 1.89 1.64 2d13D1 ILE 135 HG12 -0.77 -0.05 -0.02 -0.04 1.49 0.61 2d13D1 ILE 135 HG13 -0.76 0.08 0.02 -0.04 1.21 0.51 2d13D1 ILE 135 HG23 -0.51 -0.02 -0.16 -0.04 0.93 0.21 2d13D1 ILE 135 HD13 -1.08 -0.04 -0.14 -0.04 0.88 -0.42 2d13D1 ILE 136 H -0.29 0.36 -0.29 -0.55 8.25 7.48 2d13D1 ILE 136 HA -0.23 0.14 0.46 -0.75 4.18 3.80 2d13D1 ILE 136 HB -0.40 0.08 0.13 -0.04 1.89 1.66 2d13D1 ILE 136 HG12 -0.28 0.10 -0.15 -0.04 1.49 1.12 2d13D1 ILE 136 HG13 -0.29 0.19 0.01 -0.04 1.21 1.09 2d13D1 ILE 136 HG23 -0.87 -0.02 -0.07 -0.04 0.93 -0.07 2d13D1 ILE 136 HD13 -0.31 -0.08 -0.32 -0.04 0.88 0.13 2d13D1 LYS 137 H -0.14 0.56 -0.04 -0.55 8.42 8.25 2d13D1 LYS 137 HA 0.04 -0.03 0.35 -0.75 4.32 3.93 2d13D1 LYS 137 HB2 0.04 -0.05 0.14 -0.04 1.87 1.96 2d13D1 LYS 137 HB3 -0.04 0.04 0.28 -0.04 1.79 2.03 2d13D1 LYS 137 HG2 0.02 0.08 -0.37 -0.04 1.46 1.15 2d13D1 LYS 137 HG3 0.04 -0.04 -0.03 -0.04 1.46 1.39 2d13D1 LYS 137 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 2d13D1 LYS 137 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.61 2d13D1 LYS 137 HE2 -0.00 -0.02 0.12 -0.04 2.99 3.05 2d13D1 LYS 137 HE3 0.04 0.04 0.01 -0.04 2.99 3.04 2d13D1 LEU 138 H -0.10 0.62 -0.20 -0.55 8.37 8.15 2d13D1 LEU 138 HA 0.01 0.01 0.39 -0.75 4.35 4.00 2d13D1 LEU 138 HB2 -0.17 0.03 0.11 -0.04 1.64 1.57 2d13D1 LEU 138 HB3 -0.03 -0.07 0.06 -0.04 1.64 1.57 2d13D1 LEU 138 HG -0.05 0.13 0.08 -0.04 1.64 1.76 2d13D1 LEU 138 HD13 -0.21 -0.04 -0.07 -0.04 0.93 0.57 2d13D1 LEU 138 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 2d13D1 GLY 139 H -0.01 0.47 -0.41 -0.55 8.43 7.94 2d13D1 GLY 139 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 2d13D1 GLY 139 HA3 -0.01 0.12 0.81 -0.51 4.01 4.43 2d13D1 PHE 140 H 0.31 0.30 0.07 -0.55 8.34 8.46 2d13D1 PHE 140 HA -0.20 0.15 0.50 -0.75 4.62 4.31 2d13D1 PHE 140 HB2 -0.18 0.10 0.08 -0.04 3.15 3.11 2d13D1 PHE 140 HB3 -0.18 -0.12 -0.07 -0.04 3.06 2.64 2d13D1 PHE 140 HD2 -0.17 -0.05 -0.09 -0.04 7.28 6.93 2d13D1 PHE 140 HE2 -0.28 -0.02 -0.20 -0.04 7.38 6.84 2d13D1 PHE 140 HZ -0.08 0.01 -0.05 -0.04 7.32 7.16 2d13D1 LYS 141 H -0.17 0.52 0.28 -0.55 8.42 8.50 2d13D1 LYS 141 HA -0.06 0.18 0.80 -0.75 4.32 4.48 2d13D1 LYS 141 HB2 -0.12 -0.16 0.29 -0.04 1.87 1.84 2d13D1 LYS 141 HB3 -0.05 -0.01 0.11 -0.04 1.79 1.80 2d13D1 LYS 141 HG2 -0.09 0.21 -0.11 -0.04 1.46 1.42 2d13D1 LYS 141 HG3 -0.07 -0.02 -0.02 -0.04 1.46 1.31 2d13D1 LYS 141 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 2d13D1 LYS 141 HD3 -0.05 0.02 0.02 -0.04 1.68 1.63 2d13D1 LYS 141 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.87 2d13D1 LYS 141 HE3 -0.03 -0.06 -0.03 -0.04 2.99 2.83 2d13D1 VAL 142 H -0.08 0.33 0.08 -0.55 8.24 8.01 2d13D1 VAL 142 HA -0.07 0.23 1.11 -0.75 4.13 4.65 2d13D1 VAL 142 HB -0.19 -0.01 0.05 -0.04 2.12 1.93 2d13D1 VAL 142 HG13 -0.22 -0.01 -0.17 -0.04 0.97 0.53 2d13D1 VAL 142 HG23 -0.03 0.02 -0.24 -0.04 0.95 0.65 2d13D1 VAL 143 H -0.03 0.48 0.37 -0.55 8.24 8.51 2d13D1 VAL 143 HA -0.06 0.37 1.11 -0.75 4.13 4.79 2d13D1 VAL 143 HB 0.14 -0.04 0.05 -0.04 2.12 2.23 2d13D1 VAL 143 HG13 -0.06 0.06 -0.30 -0.04 0.97 0.62 2d13D1 VAL 143 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.69 2d13D1 PHE 144 H 0.20 0.63 0.22 -0.55 8.34 8.84 2d13D1 PHE 144 HA 0.06 0.13 0.80 -0.75 4.62 4.86 2d13D1 PHE 144 HB2 0.02 0.16 0.26 -0.04 3.15 3.56 2d13D1 PHE 144 HB3 0.05 -0.02 0.03 -0.04 3.06 3.07 2d13D1 PHE 144 HD2 -0.26 0.13 -0.08 -0.04 7.28 7.04 2d13D1 PHE 144 HE2 -0.84 -0.02 -0.22 -0.04 7.38 6.26 2d13D1 PHE 144 HZ -0.12 -0.01 -0.12 -0.04 7.32 7.03 2d13D1 VAL 145 H 0.22 0.47 0.30 -0.55 8.24 8.67 2d13D1 VAL 145 HA 0.33 0.18 1.08 -0.75 4.13 4.97 2d13D1 VAL 145 HB 0.21 0.09 0.21 -0.04 2.12 2.59 2d13D1 VAL 145 HG13 0.29 0.02 -0.13 -0.04 0.97 1.11 2d13D1 VAL 145 HG23 0.19 -0.02 -0.27 -0.04 0.95 0.82 2d13D1 ALA 146 H 0.29 0.30 0.15 -0.55 8.40 8.59 2d13D1 ALA 146 HA 0.24 0.23 0.61 -0.75 4.34 4.66 2d13D1 ALA 146 HB3 0.18 0.02 0.01 -0.04 1.41 1.57 2d13D1 VAL 147 H 0.26 0.53 0.25 -0.55 8.24 8.73 2d13D1 VAL 147 HA 0.24 0.27 0.94 -0.75 4.13 4.82 2d13D1 VAL 147 HB 0.12 0.06 0.01 -0.04 2.12 2.26 2d13D1 VAL 147 HG13 0.14 -0.03 -0.34 -0.04 0.97 0.69 2d13D1 VAL 147 HG23 0.32 -0.01 -0.18 -0.04 0.95 1.05 2d13D1 SER 148 H 0.14 0.83 0.25 -0.55 8.46 9.12 2d13D1 SER 148 HA 0.15 0.11 0.75 -0.75 4.49 4.74 2d13D1 SER 148 HB2 0.11 -0.02 -0.14 -0.04 3.95 3.86 2d13D1 SER 148 HB3 0.07 0.15 0.13 -0.04 3.93 4.25 2d13D1 ALA 149 H 0.13 0.32 0.13 -0.55 8.40 8.43 2d13D1 ALA 149 HA 0.06 0.04 0.55 -0.75 4.34 4.23 2d13D1 ALA 149 HB3 0.02 0.05 -0.02 -0.04 1.41 1.42 2d13D1 TYR 150 H 0.13 0.15 0.16 -0.55 8.29 8.17 2d13D1 TYR 150 HA -0.09 0.03 0.48 -0.75 4.56 4.23 2d13D1 TYR 150 HB2 -0.06 0.01 0.17 -0.04 3.06 3.14 2d13D1 TYR 150 HB3 -0.10 0.03 0.18 -0.04 2.98 3.06 2d13D1 TYR 150 HD2 -0.06 -0.01 0.06 -0.04 7.15 7.11 2d13D1 TYR 150 HE2 0.04 0.01 0.00 -0.04 6.85 6.86 2d13D1 GLY 151 H -0.24 0.13 0.13 -0.55 8.43 7.91 2d13D1 GLY 151 HA2 -0.88 -0.01 0.36 -0.51 4.01 2.96 2d13D1 GLY 151 HA3 -0.75 0.22 0.85 -0.51 4.01 3.83 2d13D1 LEU 152 H -0.11 0.68 -0.12 -0.55 8.37 8.28 2d13D1 LEU 152 HA -0.25 0.09 0.83 -0.75 4.35 4.27 2d13D1 LEU 152 HB2 -0.06 0.09 0.18 -0.04 1.64 1.81 2d13D1 LEU 152 HB3 -0.21 -0.03 -0.02 -0.04 1.64 1.34 2d13D1 LEU 152 HG -0.29 0.02 -0.18 -0.04 1.64 1.14 2d13D1 LEU 152 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 2d13D1 LEU 152 HD23 -1.40 0.01 -0.08 -0.04 0.89 -0.63 2d13D1 ASN 153 H 0.10 0.14 0.08 -0.55 8.53 8.30 2d13D1 ASN 153 HA -0.19 0.29 0.75 -0.75 4.76 4.86 2d13D1 ASN 153 HB2 -0.19 -0.10 0.14 -0.04 2.88 2.68 2d13D1 ASN 153 HB3 0.05 0.10 -0.04 -0.04 2.79 2.85 2d13D1 ASN 153 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 2d13D1 ASN 153 HD22 0.02 0.05 -0.01 -0.04 7.74 7.76 2d13D1 GLU 154 H -1.40 0.19 0.07 -0.55 8.60 6.91 2d13D1 GLU 154 HA -1.08 0.07 0.27 -0.75 4.29 2.80 2d13D1 GLU 154 HB2 -2.24 -0.02 0.06 -0.04 2.09 -0.16 2d13D1 GLU 154 HB3 -0.69 0.01 0.04 -0.04 1.99 1.31 2d13D1 GLU 154 HG2 -0.27 0.06 -0.26 -0.04 2.34 1.83 2d13D1 GLU 154 HG3 -0.28 -0.00 -0.02 -0.04 2.34 1.99 2d13D1 SER 155 H -0.30 0.02 -0.38 -0.55 8.46 7.25 2d13D1 SER 155 HA -0.22 0.13 0.26 -0.75 4.49 3.90 2d13D1 SER 155 HB2 -0.27 0.05 0.04 -0.04 3.95 3.72 2d13D1 SER 155 HB3 -0.19 -0.02 0.04 -0.04 3.93 3.72 2d13D1 TRP 156 H 0.02 0.40 -0.44 -0.55 7.97 7.40 2d13D1 TRP 156 HA -0.28 0.09 0.52 -0.75 4.62 4.19 2d13D1 TRP 156 HB2 -0.25 0.12 -0.03 -0.04 3.23 3.03 2d13D1 TRP 156 HB3 -0.43 -0.04 -0.05 -0.04 3.23 2.67 2d13D1 TRP 156 HD1 -0.22 -0.11 0.01 -0.04 7.22 6.86 2d13D1 TRP 156 HE1 -0.15 0.04 -0.02 -0.04 10.20 10.04 2d13D1 TRP 156 HE3 -1.52 -0.02 -0.04 -0.04 7.59 5.97 2d13D1 TRP 156 HZ2 -0.14 -0.02 -0.13 -0.04 7.44 7.11 2d13D1 TRP 156 HZ3 -0.78 -0.03 -0.10 -0.04 7.13 6.17 2d13D1 TRP 156 HH2 -0.19 0.31 0.05 -0.04 7.19 7.32 2d13D1 LEU 157 H -0.07 0.40 -0.24 -0.55 8.37 7.91 2d13D1 LEU 157 HA 0.07 -0.01 0.29 -0.75 4.35 3.96 2d13D1 LEU 157 HB2 -0.00 0.15 0.08 -0.04 1.64 1.83 2d13D1 LEU 157 HB3 0.19 -0.01 -0.16 -0.04 1.64 1.62 2d13D1 LEU 157 HG 0.03 -0.03 -0.11 -0.04 1.64 1.49 2d13D1 LEU 157 HD13 0.18 -0.01 -0.03 -0.04 0.93 1.04 2d13D1 LEU 157 HD23 0.26 -0.04 -0.49 -0.04 0.89 0.58 2d13D1 GLY 158 H -0.24 0.65 0.34 -0.55 8.43 8.63 2d13D1 GLY 158 HA2 -1.51 -0.02 0.32 -0.51 4.01 2.29 2d13D1 GLY 158 HA3 -1.40 0.08 0.51 -0.51 4.01 2.69 2d13D1 ARG 159 H -0.13 0.44 -0.37 -0.55 8.46 7.85 2d13D1 ARG 159 HA -0.17 0.04 0.42 -0.75 4.34 3.88 2d13D1 ARG 159 HB2 -0.25 0.22 0.09 -0.04 1.90 1.93 2d13D1 ARG 159 HB3 -0.04 -0.12 -0.01 -0.04 1.80 1.60 2d13D1 ARG 159 HG2 -0.42 -0.06 0.00 -0.04 1.67 1.16 2d13D1 ARG 159 HG3 -0.30 -0.02 0.07 -0.04 1.67 1.38 2d13D1 ARG 159 HD2 -0.56 0.13 0.00 -0.04 3.22 2.75 2d13D1 ARG 159 HD3 -0.90 -0.05 0.04 -0.04 3.22 2.27 2d13D1 GLU 160 H -0.07 0.11 0.19 -0.55 8.60 8.28 2d13D1 GLU 160 HA -0.01 0.28 0.93 -0.75 4.29 4.73 2d13D1 GLU 160 HB2 -0.04 0.05 0.04 -0.04 2.09 2.10 2d13D1 GLU 160 HB3 -0.05 -0.09 0.10 -0.04 1.99 1.92 2d13D1 GLU 160 HG2 -0.05 0.05 -0.35 -0.04 2.34 1.94 2d13D1 GLU 160 HG3 -0.05 0.02 0.00 -0.04 2.34 2.28 2d13D1 LEU 161 H -0.07 0.80 0.31 -0.55 8.37 8.86 2d13D1 LEU 161 HA 0.16 -0.02 0.46 -0.75 4.35 4.20 2d13D1 LEU 161 HB2 -0.25 -0.02 0.00 -0.04 1.64 1.32 2d13D1 LEU 161 HB3 -0.15 -0.02 0.18 -0.04 1.64 1.61 2d13D1 LEU 161 HG -0.13 0.01 -0.28 -0.04 1.64 1.21 2d13D1 LEU 161 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 2d13D1 LEU 161 HD23 -0.22 -0.00 -0.07 -0.04 0.89 0.56 2d13D1 ASN 162 H -0.01 0.14 0.28 -0.55 8.53 8.40 2d13D1 ASN 162 HA -0.22 0.28 0.76 -0.75 4.76 4.83 2d13D1 ASN 162 HB2 -0.04 -0.09 0.15 -0.04 2.88 2.87 2d13D1 ASN 162 HB3 -0.07 0.18 -0.09 -0.04 2.79 2.77 2d13D1 ASN 162 HD21 -0.08 -0.01 0.04 -0.04 7.03 6.94 2d13D1 ASN 162 HD22 -0.05 0.08 -0.05 -0.04 7.74 7.68 2d13D1 TYR 163 H -0.21 0.26 0.15 -0.55 8.29 7.94 2d13D1 TYR 163 HA -0.02 0.09 0.38 -0.75 4.56 4.25 2d13D1 TYR 163 HB2 -0.02 -0.02 0.14 -0.04 3.06 3.13 2d13D1 TYR 163 HB3 -0.00 0.04 0.05 -0.04 2.98 3.02 2d13D1 TYR 163 HD2 -0.04 -0.03 0.06 -0.04 7.15 7.11 2d13D1 TYR 163 HE2 -0.04 0.05 0.02 -0.04 6.85 6.84 2d13D1 LYS 164 H 0.09 0.12 -0.14 -0.55 8.42 7.93 2d13D1 LYS 164 HA 0.06 0.11 0.42 -0.75 4.32 4.15 2d13D1 LYS 164 HB2 0.02 0.04 0.10 -0.04 1.87 1.99 2d13D1 LYS 164 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.82 2d13D1 LYS 164 HG2 -0.04 -0.01 -0.23 -0.04 1.46 1.13 2d13D1 LYS 164 HG3 -0.00 0.01 0.03 -0.04 1.46 1.45 2d13D1 LYS 164 HD2 -0.03 0.02 0.00 -0.04 1.69 1.65 2d13D1 LYS 164 HD3 -0.06 0.02 -0.02 -0.04 1.68 1.57 2d13D1 LYS 164 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 2d13D1 LYS 164 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 2d13D1 ASN 165 H -0.03 0.16 -0.04 -0.55 8.53 8.07 2d13D1 ASN 165 HA -0.05 0.10 0.60 -0.75 4.76 4.66 2d13D1 ASN 165 HB2 -0.55 0.02 0.10 -0.04 2.88 2.40 2d13D1 ASN 165 HB3 -0.39 0.03 0.08 -0.04 2.79 2.47 2d13D1 ASN 165 HD21 -0.08 0.86 0.25 -0.04 7.03 8.02 2d13D1 ASN 165 HD22 -0.24 -0.07 0.07 -0.04 7.74 7.46 2d13D1 LEU 166 H 0.08 0.38 -0.46 -0.55 8.37 7.81 2d13D1 LEU 166 HA 0.17 0.07 0.45 -0.75 4.35 4.28 2d13D1 LEU 166 HB2 0.01 0.02 -0.03 -0.04 1.64 1.61 2d13D1 LEU 166 HB3 0.07 0.15 0.14 -0.04 1.64 1.95 2d13D1 LEU 166 HG 0.16 -0.04 -0.31 -0.04 1.64 1.41 2d13D1 LEU 166 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.88 2d13D1 LEU 166 HD23 -0.25 0.01 -0.12 -0.04 0.89 0.50 2d13D1 GLU 167 H 0.13 0.54 0.00 -0.55 8.60 8.72 2d13D1 GLU 167 HA 0.17 0.01 0.45 -0.75 4.29 4.16 2d13D1 GLU 167 HB2 0.08 0.15 0.21 -0.04 2.09 2.49 2d13D1 GLU 167 HB3 0.07 -0.03 0.02 -0.04 1.99 2.01 2d13D1 GLU 167 HG2 0.13 0.19 0.12 -0.04 2.34 2.74 2d13D1 GLU 167 HG3 0.08 -0.01 0.04 -0.04 2.34 2.41 2d13D1 GLU 168 H 0.11 0.44 -0.15 -0.55 8.60 8.44 2d13D1 GLU 168 HA 0.10 0.01 0.37 -0.75 4.29 4.02 2d13D1 GLU 168 HB2 0.16 0.05 0.17 -0.04 2.09 2.43 2d13D1 GLU 168 HB3 0.33 0.00 -0.02 -0.04 1.99 2.26 2d13D1 GLU 168 HG2 0.05 -0.02 0.04 -0.04 2.34 2.37 2d13D1 GLU 168 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 2d13D1 LEU 169 H 0.26 0.42 -0.47 -0.55 8.37 8.04 2d13D1 LEU 169 HA -0.04 -0.01 0.31 -0.75 4.35 3.85 2d13D1 LEU 169 HB2 0.18 0.07 0.31 -0.04 1.64 2.17 2d13D1 LEU 169 HB3 0.09 -0.05 -0.02 -0.04 1.64 1.62 2d13D1 LEU 169 HG -0.27 -0.00 -0.00 -0.04 1.64 1.33 2d13D1 LEU 169 HD13 0.12 0.00 -0.01 -0.04 0.93 1.00 2d13D1 LEU 169 HD23 -0.20 -0.03 -0.07 -0.04 0.89 0.55 2d13D1 LYS 170 H 0.12 0.57 -0.09 -0.55 8.42 8.46 2d13D1 LYS 170 HA 0.03 -0.04 0.45 -0.75 4.32 4.01 2d13D1 LYS 170 HB2 0.13 -0.02 0.14 -0.04 1.87 2.09 2d13D1 LYS 170 HB3 0.05 0.18 0.24 -0.04 1.79 2.22 2d13D1 LYS 170 HG2 -0.07 0.02 -0.16 -0.04 1.46 1.20 2d13D1 LYS 170 HG3 -0.09 -0.07 0.05 -0.04 1.46 1.30 2d13D1 LYS 170 HD2 -0.55 -0.05 0.01 -0.04 1.69 1.06 2d13D1 LYS 170 HD3 -0.16 0.03 0.02 -0.04 1.68 1.53 2d13D1 LYS 170 HE2 -0.19 0.03 -0.02 -0.04 2.99 2.77 2d13D1 LYS 170 HE3 -0.30 -0.04 -0.00 -0.04 2.99 2.61 2d13D1 LYS 171 H 0.04 0.66 -0.04 -0.55 8.42 8.53 2d13D1 LYS 171 HA -0.03 0.01 0.42 -0.75 4.32 3.96 2d13D1 LYS 171 HB2 0.04 0.10 0.14 -0.04 1.87 2.11 2d13D1 LYS 171 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 2d13D1 LYS 171 HG2 0.02 0.14 -0.01 -0.04 1.46 1.58 2d13D1 LYS 171 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.39 2d13D1 LYS 171 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 2d13D1 LYS 171 HD3 -0.03 -0.06 -0.05 -0.04 1.68 1.51 2d13D1 LYS 171 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2d13D1 LYS 171 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2d13D1 LEU 172 H 0.05 0.80 -0.10 -0.55 8.37 8.57 2d13D1 LEU 172 HA 0.05 -0.01 0.42 -0.75 4.35 4.05 2d13D1 LEU 172 HB2 -0.00 0.16 0.15 -0.04 1.64 1.90 2d13D1 LEU 172 HB3 -0.03 -0.07 -0.05 -0.04 1.64 1.45 2d13D1 LEU 172 HG 0.15 0.05 -0.00 -0.04 1.64 1.80 2d13D1 LEU 172 HD13 -0.07 -0.03 -0.09 -0.04 0.93 0.71 2d13D1 LEU 172 HD23 0.21 -0.03 0.04 -0.04 0.89 1.07 2d13D1 SER 173 H -0.00 0.34 -0.62 -0.55 8.46 7.63 2d13D1 SER 173 HA 0.01 -0.02 0.54 -0.75 4.49 4.26 2d13D1 SER 173 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 2d13D1 SER 173 HB3 -0.02 0.17 0.29 -0.04 3.93 4.33 2d13D1 GLU 174 H -0.04 0.65 0.13 -0.55 8.60 8.80 2d13D1 GLU 174 HA -0.05 0.02 0.41 -0.75 4.29 3.92 2d13D1 GLU 174 HB2 -0.06 0.06 0.10 -0.04 2.09 2.15 2d13D1 GLU 174 HB3 -0.06 -0.04 0.15 -0.04 1.99 2.00 2d13D1 GLU 174 HG2 -0.06 -0.07 0.04 -0.04 2.34 2.21 2d13D1 GLU 174 HG3 -0.05 0.29 0.12 -0.04 2.34 2.66 2d13D1 LYS 175 H -0.11 0.07 -0.86 -0.55 8.42 6.97 2d13D1 LYS 175 HA -0.22 0.19 0.96 -0.75 4.32 4.49 2d13D1 LYS 175 HB2 -0.26 0.04 -0.00 -0.04 1.87 1.61 2d13D1 LYS 175 HB3 -0.51 -0.01 0.12 -0.04 1.79 1.35 2d13D1 LYS 175 HG2 -1.38 -0.00 -0.20 -0.04 1.46 -0.16 2d13D1 LYS 175 HG3 -0.42 -0.01 0.03 -0.04 1.46 1.02 2d13D1 LYS 175 HD2 -0.54 -0.01 -0.03 -0.04 1.69 1.07 2d13D1 LYS 175 HD3 -0.34 -0.04 -0.03 -0.04 1.68 1.23 2d13D1 LYS 175 HE2 -0.15 0.05 -0.09 -0.04 2.99 2.76 2d13D1 LYS 175 HE3 -0.09 -0.04 -0.04 -0.04 2.99 2.78 2d13D1 TYR 176 H -0.08 0.42 0.14 -0.55 8.29 8.22 2d13D1 TYR 176 HA -0.03 0.18 0.86 -0.75 4.56 4.82 2d13D1 TYR 176 HB2 -0.09 0.04 0.15 -0.04 3.06 3.12 2d13D1 TYR 176 HB3 -0.06 -0.01 0.16 -0.04 2.98 3.03 2d13D1 TYR 176 HD2 -0.15 0.07 0.06 -0.04 7.15 7.08 2d13D1 TYR 176 HE2 -0.22 -0.00 -0.00 -0.04 6.85 6.58 2d13D1 GLY 177 H 0.00 0.37 0.01 -0.55 8.43 8.27 2d13D1 GLY 177 HA2 0.01 0.12 0.34 -0.51 4.01 3.96 2d13D1 GLY 177 HA3 0.03 0.02 0.46 -0.51 4.01 4.02 2d13D1 ILE 178 H 0.07 0.12 -0.17 -0.55 8.25 7.72 2d13D1 ILE 178 HA 0.04 0.03 0.35 -0.75 4.18 3.85 2d13D1 ILE 178 HB 0.02 -0.05 -0.06 -0.04 1.89 1.76 2d13D1 ILE 178 HG12 0.01 0.08 -0.33 -0.04 1.49 1.20 2d13D1 ILE 178 HG13 0.03 -0.08 -0.37 -0.04 1.21 0.75 2d13D1 ILE 178 HG23 0.02 0.01 -0.06 -0.04 0.93 0.86 2d13D1 ILE 178 HD13 -0.06 0.00 -0.21 -0.04 0.88 0.57 2d13D1 HIS 179 H 0.09 0.13 0.18 -0.55 8.41 8.27 2d13D1 HIS 179 HA -0.01 0.08 0.47 -0.75 4.63 4.42 2d13D1 HIS 179 HB2 -0.05 0.15 0.21 -0.04 3.26 3.53 2d13D1 HIS 179 HB3 -0.11 -0.01 0.18 -0.04 3.20 3.22 2d13D1 HIS 179 HD2 -0.05 0.11 0.05 -0.04 6.97 7.03 2d13D1 HIS 179 HE1 0.00 0.09 0.01 -0.04 7.75 7.81 2d13D1 ILE 180 H -0.27 0.16 0.18 -0.55 8.25 7.77 2d13D1 ILE 180 HA 0.11 0.18 0.21 -0.75 4.18 3.93 2d13D1 ILE 180 HB -0.10 -0.14 0.01 -0.04 1.89 1.62 2d13D1 ILE 180 HG12 0.04 0.12 -0.12 -0.04 1.49 1.49 2d13D1 ILE 180 HG13 -0.05 0.06 0.09 -0.04 1.21 1.27 2d13D1 ILE 180 HG23 0.12 0.01 -0.21 -0.04 0.93 0.81 2d13D1 ILE 180 HD13 0.07 -0.01 0.02 -0.04 0.88 0.91 2d13D1 ALA 181 H 0.12 -0.00 -0.30 -0.55 8.40 7.67 2d13D1 ALA 181 HA 0.31 0.26 0.77 -0.75 4.34 4.93 2d13D1 ALA 181 HB3 0.41 -0.00 0.05 -0.04 1.41 1.82 2d13D1 GLY 182 H 0.14 0.50 -0.29 -0.55 8.43 8.23 2d13D1 GLY 182 HA2 -1.05 0.03 0.26 -0.51 4.01 2.75 2d13D1 GLY 182 HA3 -0.95 0.19 0.56 -0.51 4.01 3.30 2d13D1 GLU 183 H -0.41 -0.00 -0.30 -0.55 8.60 7.34 2d13D1 GLU 183 HA -0.26 0.03 0.49 -0.75 4.29 3.80 2d13D1 GLU 183 HB2 -1.61 -0.03 0.11 -0.04 2.09 0.52 2d13D1 GLU 183 HB3 -0.44 0.10 0.06 -0.04 1.99 1.66 2d13D1 GLU 183 HG2 -0.31 -0.01 -0.03 -0.04 2.34 1.95 2d13D1 GLU 183 HG3 -0.39 0.06 -0.01 -0.04 2.34 1.95 2d13D1 GLY 184 H -0.15 0.14 0.25 -0.55 8.43 8.13 2d13D1 GLY 184 HA2 -0.09 0.02 0.40 -0.51 4.01 3.83 2d13D1 GLY 184 HA3 -0.10 0.21 0.91 -0.51 4.01 4.52 2d13D1 GLY 185 H -0.17 0.51 0.11 -0.55 8.43 8.34 2d13D1 GLY 185 HA2 -0.08 0.02 0.36 -0.51 4.01 3.80 2d13D1 GLY 185 HA3 -0.05 0.13 0.62 -0.51 4.01 4.20 2d13D1 GLU 186 H -0.19 0.09 -0.14 -0.55 8.60 7.81 2d13D1 GLU 186 HA 0.00 0.32 0.32 -0.75 4.29 4.17 2d13D1 GLU 186 HB2 0.02 -0.01 -0.09 -0.04 2.09 1.97 2d13D1 GLU 186 HB3 -0.02 0.05 0.01 -0.04 1.99 1.98 2d13D1 GLU 186 HG2 -0.43 -0.09 0.07 -0.04 2.34 1.84 2d13D1 GLU 186 HG3 -0.17 0.10 -0.06 -0.04 2.34 2.18 2d13D1 PHE 187 H -0.35 0.16 -0.12 -0.55 8.34 7.47 2d13D1 PHE 187 HA 0.10 0.12 0.34 -0.75 4.62 4.43 2d13D1 PHE 187 HB2 0.25 0.15 0.26 -0.04 3.15 3.77 2d13D1 PHE 187 HB3 0.03 0.02 -0.10 -0.04 3.06 2.97 2d13D1 PHE 187 HD2 0.03 0.00 -0.44 -0.04 7.28 6.83 2d13D1 PHE 187 HE2 0.03 0.03 -0.24 -0.04 7.38 7.16 2d13D1 PHE 187 HZ 0.14 0.15 -0.36 -0.04 7.32 7.20 2d13D1 GLU 188 H 0.40 0.51 0.33 -0.55 8.60 9.29 2d13D1 GLU 188 HA 0.21 0.12 0.86 -0.75 4.29 4.73 2d13D1 GLU 188 HB2 0.19 -0.03 -0.01 -0.04 2.09 2.20 2d13D1 GLU 188 HB3 0.15 0.05 0.03 -0.04 1.99 2.18 2d13D1 GLU 188 HG2 0.09 -0.02 0.03 -0.04 2.34 2.39 2d13D1 GLU 188 HG3 0.11 0.04 -0.42 -0.04 2.34 2.03 2d13D1 THR 189 H 0.13 0.14 0.25 -0.55 8.28 8.25 2d13D1 THR 189 HA 0.05 0.31 1.19 -0.75 4.39 5.18 2d13D1 THR 189 HB -0.14 0.08 0.04 -0.04 4.32 4.26 2d13D1 THR 189 HG23 -0.23 0.02 -0.28 -0.04 1.22 0.69 2d13D1 PHE 190 H 0.10 0.57 0.35 -0.55 8.34 8.81 2d13D1 PHE 190 HA 0.02 0.20 0.73 -0.75 4.62 4.81 2d13D1 PHE 190 HB2 0.07 -0.01 -0.12 -0.04 3.15 3.06 2d13D1 PHE 190 HB3 0.07 0.01 0.05 -0.04 3.06 3.15 2d13D1 PHE 190 HD2 0.06 -0.04 -0.18 -0.04 7.28 7.07 2d13D1 PHE 190 HE2 0.08 -0.04 -0.18 -0.04 7.38 7.19 2d13D1 PHE 190 HZ 0.09 0.07 -0.10 -0.04 7.32 7.34 2d13D1 VAL 191 H -0.75 0.53 0.20 -0.55 8.24 7.66 2d13D1 VAL 191 HA -0.18 0.12 0.86 -0.75 4.13 4.18 2d13D1 VAL 191 HB -0.24 0.04 0.10 -0.04 2.12 1.97 2d13D1 VAL 191 HG13 -0.46 0.01 -0.27 -0.04 0.97 0.20 2d13D1 VAL 191 HG23 -0.05 -0.04 -0.23 -0.04 0.95 0.59 2d13D1 LEU 192 H -0.08 0.73 0.48 -0.55 8.37 8.96 2d13D1 LEU 192 HA 0.17 0.07 0.65 -0.75 4.35 4.49 2d13D1 LEU 192 HB2 -0.00 0.05 0.21 -0.04 1.64 1.86 2d13D1 LEU 192 HB3 0.05 0.11 0.17 -0.04 1.64 1.93 2d13D1 LEU 192 HG 0.17 -0.02 0.01 -0.04 1.64 1.77 2d13D1 LEU 192 HD13 0.07 0.01 0.00 -0.04 0.93 0.97 2d13D1 LEU 192 HD23 0.29 0.02 -0.09 -0.04 0.89 1.07 2d13D1 ASP 193 H -0.30 0.19 0.20 -0.55 8.40 7.95 2d13D1 ASP 193 HA -0.56 0.18 0.62 -0.75 4.63 4.11 2d13D1 ASP 193 HB2 -0.09 0.02 -0.18 -0.04 2.71 2.42 2d13D1 ASP 193 HB3 -0.17 -0.03 0.01 -0.04 2.70 2.47 2d13D1 MET 194 H -0.65 0.43 0.18 -0.55 8.47 7.88 2d13D1 MET 194 HA -0.67 0.18 0.37 -0.75 4.52 3.64 2d13D1 MET 194 HB2 -1.52 0.04 0.06 -0.04 2.15 0.69 2d13D1 MET 194 HB3 -1.20 0.03 -0.23 -0.04 2.03 0.58 2d13D1 MET 194 HG2 -0.68 -0.00 -0.17 -0.04 2.63 1.73 2d13D1 MET 194 HG3 -0.55 -0.08 -0.13 -0.04 2.56 1.77 2d13D1 MET 194 HE3 0.26 0.01 -0.07 -0.04 2.10 2.25 2d13D1 PRO 195 HA -0.15 0.10 0.39 -0.51 4.44 4.27 2d13D1 PRO 195 HB2 -0.17 -0.03 0.07 -0.04 2.28 2.10 2d13D1 PRO 195 HB3 -0.18 0.06 0.08 -0.04 2.02 1.94 2d13D1 PRO 195 HG2 -0.01 0.02 0.08 -0.04 2.03 2.07 2d13D1 PRO 195 HG3 -0.07 0.20 0.13 -0.04 2.03 2.24 2d13D1 PRO 195 HD2 -0.39 0.02 0.10 -0.04 3.68 3.36 2d13D1 PRO 195 HD3 -0.38 0.13 0.02 -0.04 3.65 3.38 2d13D1 PHE 196 H 0.14 -0.02 -0.27 -0.55 8.34 7.64 2d13D1 PHE 196 HA 0.06 0.20 0.54 -0.75 4.62 4.67 2d13D1 PHE 196 HB2 0.12 -0.10 -0.04 -0.04 3.15 3.08 2d13D1 PHE 196 HB3 0.06 0.07 0.05 -0.04 3.06 3.20 2d13D1 PHE 196 HD2 0.11 -0.02 -0.01 -0.04 7.28 7.32 2d13D1 PHE 196 HE2 -0.41 0.03 -0.04 -0.04 7.38 6.92 2d13D1 PHE 196 HZ -0.24 0.04 -0.20 -0.04 7.32 6.89 2d13D1 PHE 197 H 0.22 0.40 -0.25 -0.55 8.34 8.16 2d13D1 PHE 197 HA -0.01 0.06 0.38 -0.75 4.62 4.30 2d13D1 PHE 197 HB2 -0.09 -0.00 0.19 -0.04 3.15 3.21 2d13D1 PHE 197 HB3 -0.10 0.22 0.06 -0.04 3.06 3.20 2d13D1 PHE 197 HD2 -0.06 0.10 -0.04 -0.04 7.28 7.24 2d13D1 PHE 197 HE2 -0.03 0.02 -0.17 -0.04 7.38 7.16 2d13D1 PHE 197 HZ -0.03 -0.05 -0.10 -0.04 7.32 7.10 2d13D1 LYS 198 H 0.01 0.92 0.39 -0.55 8.42 9.19 2d13D1 LYS 198 HA 0.13 0.12 0.72 -0.75 4.32 4.53 2d13D1 LYS 198 HB2 0.31 0.08 0.12 -0.04 1.87 2.34 2d13D1 LYS 198 HB3 0.33 -0.12 0.19 -0.04 1.79 2.15 2d13D1 LYS 198 HG2 0.14 -0.04 0.00 -0.04 1.46 1.52 2d13D1 LYS 198 HG3 0.12 0.16 0.08 -0.04 1.46 1.78 2d13D1 LYS 198 HD2 0.21 -0.01 -0.06 -0.04 1.69 1.79 2d13D1 LYS 198 HD3 0.14 -0.10 0.01 -0.04 1.68 1.70 2d13D1 LYS 198 HE2 0.08 -0.04 -0.01 -0.04 2.99 2.98 2d13D1 LYS 198 HE3 0.07 0.20 -0.14 -0.04 2.99 3.08 2d13D1 ALA 199 H -0.08 0.19 -0.10 -0.55 8.40 7.87 2d13D1 ALA 199 HA -0.21 0.14 0.60 -0.75 4.34 4.10 2d13D1 ALA 199 HB3 -1.28 -0.02 -0.20 -0.04 1.41 -0.14 2d13D1 LYS 200 H -0.16 0.62 0.23 -0.55 8.42 8.55 2d13D1 LYS 200 HA 0.04 0.18 0.81 -0.75 4.32 4.61 2d13D1 LYS 200 HB2 -0.04 0.03 0.06 -0.04 1.87 1.88 2d13D1 LYS 200 HB3 -0.07 -0.06 0.05 -0.04 1.79 1.67 2d13D1 LYS 200 HG2 -0.03 0.10 -0.06 -0.04 1.46 1.43 2d13D1 LYS 200 HG3 -0.04 -0.03 -0.01 -0.04 1.46 1.33 2d13D1 LYS 200 HD2 -0.04 -0.04 -0.12 -0.04 1.69 1.46 2d13D1 LYS 200 HD3 -0.03 -0.02 -0.08 -0.04 1.68 1.51 2d13D1 LYS 200 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.87 2d13D1 LYS 200 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.91 2d13D1 ILE 201 H 0.06 0.65 0.32 -0.55 8.25 8.73 2d13D1 ILE 201 HA -0.08 0.17 0.85 -0.75 4.18 4.37 2d13D1 ILE 201 HB 0.18 -0.01 0.28 -0.04 1.89 2.30 2d13D1 ILE 201 HG12 0.01 -0.01 -0.15 -0.04 1.49 1.30 2d13D1 ILE 201 HG13 0.16 0.12 -0.03 -0.04 1.21 1.41 2d13D1 ILE 201 HG23 0.12 -0.03 -0.22 -0.04 0.93 0.75 2d13D1 ILE 201 HD13 0.28 -0.01 -0.12 -0.04 0.88 0.99 2d13D1 VAL 202 H -0.24 0.69 0.27 -0.55 8.24 8.40 2d13D1 VAL 202 HA -0.08 0.12 0.89 -0.75 4.13 4.31 2d13D1 VAL 202 HB -0.81 -0.04 0.05 -0.04 2.12 1.27 2d13D1 VAL 202 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.76 2d13D1 VAL 202 HG23 -0.13 0.02 -0.20 -0.04 0.95 0.59 2d13D1 ILE 203 H 0.01 0.16 0.11 -0.55 8.25 7.98 2d13D1 ILE 203 HA -0.00 0.04 0.55 -0.75 4.18 4.01 2d13D1 ILE 203 HB 0.08 0.02 0.06 -0.04 1.89 2.00 2d13D1 ILE 203 HG12 0.04 -0.01 -0.07 -0.04 1.49 1.40 2d13D1 ILE 203 HG13 0.07 0.01 -0.04 -0.04 1.21 1.21 2d13D1 ILE 203 HG23 0.03 -0.00 -0.25 -0.04 0.93 0.67 2d13D1 ILE 203 HD13 0.24 0.00 -0.06 -0.04 0.88 1.03 2d13D1 ASP 204 H 0.03 0.72 0.55 -0.55 8.40 9.15 2d13D1 ASP 204 HA 0.08 0.18 0.92 -0.75 4.63 5.05 2d13D1 ASP 204 HB2 0.07 0.01 -0.17 -0.04 2.71 2.58 2d13D1 ASP 204 HB3 0.06 -0.04 -0.06 -0.04 2.70 2.63 2d13D1 ASP 205 H -0.00 0.35 0.35 -0.55 8.40 8.56 2d13D1 ASP 205 HA 0.00 0.21 0.79 -0.75 4.63 4.88 2d13D1 ASP 205 HB2 0.01 0.08 -0.15 -0.04 2.71 2.61 2d13D1 ASP 205 HB3 -0.01 -0.10 0.06 -0.04 2.70 2.61 2d13D1 ALA 206 H -0.04 0.31 0.16 -0.55 8.40 8.29 2d13D1 ALA 206 HA -0.22 0.10 1.09 -0.75 4.34 4.55 2d13D1 ALA 206 HB3 -0.53 0.01 -0.11 -0.04 1.41 0.74 2d13D1 GLU 207 H -0.18 0.51 0.32 -0.55 8.60 8.71 2d13D1 GLU 207 HA -0.00 0.15 0.86 -0.75 4.29 4.55 2d13D1 GLU 207 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.03 2d13D1 GLU 207 HB3 0.00 -0.03 -0.00 -0.04 1.99 1.92 2d13D1 GLU 207 HG2 0.06 0.06 0.06 -0.04 2.34 2.48 2d13D1 GLU 207 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 2d13D1 LYS 208 H 0.08 0.20 0.20 -0.55 8.42 8.35 2d13D1 LYS 208 HA 0.18 0.27 1.20 -0.75 4.32 5.21 2d13D1 LYS 208 HB2 0.13 -0.03 0.08 -0.04 1.87 2.01 2d13D1 LYS 208 HB3 0.19 0.01 -0.02 -0.04 1.79 1.92 2d13D1 LYS 208 HG2 0.48 0.02 -0.12 -0.04 1.46 1.80 2d13D1 LYS 208 HG3 0.23 -0.01 -0.26 -0.04 1.46 1.38 2d13D1 LYS 208 HD2 0.13 -0.01 -0.08 -0.04 1.69 1.68 2d13D1 LYS 208 HD3 0.23 0.11 -0.15 -0.04 1.68 1.83 2d13D1 LYS 208 HE2 0.11 -0.00 -0.06 -0.04 2.99 3.00 2d13D1 LYS 208 HE3 0.07 -0.06 -0.06 -0.04 2.99 2.90 2d13D1 PHE 209 H 0.32 0.66 0.40 -0.55 8.34 9.17 2d13D1 PHE 209 HA 0.13 0.19 0.94 -0.75 4.62 5.12 2d13D1 PHE 209 HB2 0.07 0.03 -0.02 -0.04 3.15 3.19 2d13D1 PHE 209 HB3 0.11 -0.06 0.14 -0.04 3.06 3.22 2d13D1 PHE 209 HD2 0.07 -0.02 -0.13 -0.04 7.28 7.16 2d13D1 PHE 209 HE2 -0.00 -0.00 -0.05 -0.04 7.38 7.28 2d13D1 PHE 209 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 2d13D1 TRP 210 H -0.52 0.34 0.13 -0.55 7.97 7.38 2d13D1 TRP 210 HA -0.02 0.25 0.75 -0.75 4.62 4.84 2d13D1 TRP 210 HB2 0.02 0.12 -0.08 -0.04 3.23 3.26 2d13D1 TRP 210 HB3 -0.07 0.04 -0.04 -0.04 3.23 3.11 2d13D1 TRP 210 HD1 -0.04 0.10 -0.11 -0.04 7.22 7.13 2d13D1 TRP 210 HE1 -0.00 0.10 -0.02 -0.04 10.20 10.25 2d13D1 TRP 210 HE3 0.08 0.05 -0.35 -0.04 7.59 7.33 2d13D1 TRP 210 HZ2 0.03 0.14 -0.07 -0.04 7.44 7.50 2d13D1 TRP 210 HZ3 0.07 0.12 -0.38 -0.04 7.13 6.89 2d13D1 TRP 210 HH2 0.04 0.31 -0.13 -0.04 7.19 7.36 2d13D1 ASP 211 H -0.71 0.41 0.28 -0.55 8.40 7.83 2d13D1 ASP 211 HA -0.42 0.28 0.97 -0.75 4.63 4.70 2d13D1 ASP 211 HB2 -0.21 0.06 0.23 -0.04 2.71 2.74 2d13D1 ASP 211 HB3 -0.24 0.05 0.07 -0.04 2.70 2.54 2d13D1 GLY 212 H -2.58 0.09 -0.12 -0.55 8.43 5.28 2d13D1 GLY 212 HA2 -0.33 -0.00 0.30 -0.51 4.01 3.46 2d13D1 GLY 212 HA3 -0.33 0.23 0.71 -0.51 4.01 4.12 2d13D1 LEU 213 H -0.84 -0.09 -0.34 -0.55 8.37 6.55 2d13D1 LEU 213 HA -0.23 0.23 0.90 -0.75 4.35 4.49 2d13D1 LEU 213 HB2 -0.24 -0.06 0.06 -0.04 1.64 1.36 2d13D1 LEU 213 HB3 -0.13 0.03 -0.05 -0.04 1.64 1.44 2d13D1 LEU 213 HG -0.19 0.00 -0.31 -0.04 1.64 1.10 2d13D1 LEU 213 HD13 -0.10 0.01 -0.03 -0.04 0.93 0.76 2d13D1 LEU 213 HD23 -0.08 0.02 -0.01 -0.04 0.89 0.78 2d13D1 SER 214 H -0.41 0.01 0.19 -0.55 8.46 7.70 2d13D1 SER 214 HA 0.13 0.34 0.96 -0.75 4.49 5.17 2d13D1 SER 214 HB2 0.04 -0.07 0.04 -0.04 3.95 3.91 2d13D1 SER 214 HB3 0.10 0.11 0.13 -0.04 3.93 4.24 2d13D1 GLY 215 H 0.36 0.66 0.39 -0.55 8.43 9.29 2d13D1 GLY 215 HA2 0.51 0.12 0.76 -0.51 4.01 4.88 2d13D1 GLY 215 HA3 0.73 0.01 0.39 -0.51 4.01 4.63 2d13D1 LYS 216 H 0.40 0.66 0.40 -0.55 8.42 9.33 2d13D1 LYS 216 HA 0.25 0.19 0.78 -0.75 4.32 4.79 2d13D1 LYS 216 HB2 0.19 -0.08 0.03 -0.04 1.87 1.96 2d13D1 LYS 216 HB3 0.14 0.08 0.02 -0.04 1.79 1.99 2d13D1 LYS 216 HG2 0.15 0.10 0.03 -0.04 1.46 1.70 2d13D1 LYS 216 HG3 0.18 -0.12 -0.51 -0.04 1.46 0.97 2d13D1 LYS 216 HD2 -0.05 -0.03 -0.09 -0.04 1.69 1.48 2d13D1 LYS 216 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 2d13D1 LYS 216 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2d13D1 LYS 216 HE3 0.07 0.03 -0.01 -0.04 2.99 3.03 2d13D1 PHE 217 H 0.30 0.66 0.17 -0.55 8.34 8.92 2d13D1 PHE 217 HA 0.10 0.18 0.90 -0.75 4.62 5.04 2d13D1 PHE 217 HB2 0.11 -0.10 0.03 -0.04 3.15 3.14 2d13D1 PHE 217 HB3 0.10 -0.04 0.33 -0.04 3.06 3.40 2d13D1 PHE 217 HD2 0.05 -0.03 -0.13 -0.04 7.28 7.13 2d13D1 PHE 217 HE2 0.02 0.01 -0.14 -0.04 7.38 7.23 2d13D1 PHE 217 HZ 0.02 0.01 -0.10 -0.04 7.32 7.21 2d13D1 ILE 218 H -0.10 0.52 0.19 -0.55 8.25 8.30 2d13D1 ILE 218 HA -0.11 0.11 0.77 -0.75 4.18 4.20 2d13D1 ILE 218 HB -0.08 -0.05 0.11 -0.04 1.89 1.84 2d13D1 ILE 218 HG12 0.04 -0.01 -0.15 -0.04 1.49 1.33 2d13D1 ILE 218 HG13 0.00 -0.00 -0.08 -0.04 1.21 1.09 2d13D1 ILE 218 HG23 -0.07 0.01 -0.19 -0.04 0.93 0.65 2d13D1 ILE 218 HD13 0.00 0.02 -0.13 -0.04 0.88 0.73 2d13D1 ILE 219 H -0.20 0.18 0.16 -0.55 8.25 7.84 2d13D1 ILE 219 HA -0.28 0.07 0.68 -0.75 4.18 3.90 2d13D1 ILE 219 HB -0.22 -0.00 0.14 -0.04 1.89 1.77 2d13D1 ILE 219 HG12 -0.16 0.01 -0.10 -0.04 1.49 1.20 2d13D1 ILE 219 HG13 -0.19 0.04 -0.04 -0.04 1.21 0.97 2d13D1 ILE 219 HG23 -0.10 -0.00 -0.22 -0.04 0.93 0.56 2d13D1 ILE 219 HD13 -0.16 -0.00 -0.08 -0.04 0.88 0.60 2d13D1 LYS 220 H -0.13 0.53 0.53 -0.55 8.42 8.80 2d13D1 LYS 220 HA -0.06 0.08 0.55 -0.75 4.32 4.14 2d13D1 LYS 220 HB2 -0.05 0.02 0.01 -0.04 1.87 1.81 2d13D1 LYS 220 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.69 2d13D1 LYS 220 HG2 -0.09 -0.01 0.00 -0.04 1.46 1.32 2d13D1 LYS 220 HG3 -0.04 -0.02 -0.11 -0.04 1.46 1.24 2d13D1 LYS 220 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.61 2d13D1 LYS 220 HD3 -0.05 0.01 -0.15 -0.04 1.68 1.45 2d13D1 LYS 220 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.84 2d13D1 LYS 220 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 2d13D1 ARG 221 H -0.04 0.32 0.28 -0.55 8.46 8.47 2d13D1 ARG 221 HA -0.00 0.20 0.74 -0.75 4.34 4.52 2d13D1 ARG 221 HB2 0.00 0.06 -0.22 -0.04 1.90 1.70 2d13D1 ARG 221 HB3 0.02 -0.10 0.04 -0.04 1.80 1.71 2d13D1 ARG 221 HG2 0.04 -0.01 -0.09 -0.04 1.67 1.57 2d13D1 ARG 221 HG3 0.03 0.05 0.13 -0.04 1.67 1.83 2d13D1 ARG 221 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 2d13D1 ARG 221 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 2d13D1 ALA 222 H 0.03 0.37 0.22 -0.55 8.40 8.47 2d13D1 ALA 222 HA 0.06 0.13 0.76 -0.75 4.34 4.53 2d13D1 ALA 222 HB3 -0.02 0.01 -0.13 -0.04 1.41 1.23 2d13D1 HIS 223 H -0.20 0.54 0.30 -0.55 8.41 8.51 2d13D1 HIS 223 HA 0.01 0.17 0.87 -0.75 4.63 4.92 2d13D1 HIS 223 HB2 0.03 0.01 0.17 -0.04 3.26 3.43 2d13D1 HIS 223 HB3 0.02 -0.00 -0.08 -0.04 3.20 3.10 2d13D1 HIS 223 HD2 0.02 0.19 -0.19 -0.04 6.97 6.94 2d13D1 HIS 223 HE1 0.02 0.02 -0.12 -0.04 7.75 7.62 2d13D1 LEU 224 H 0.09 0.15 0.19 -0.55 8.37 8.26 2d13D1 LEU 224 HA -0.22 0.35 1.02 -0.75 4.35 4.74 2d13D1 LEU 224 HB2 -0.16 -0.04 0.08 -0.04 1.64 1.48 2d13D1 LEU 224 HB3 -0.77 0.02 -0.08 -0.04 1.64 0.77 2d13D1 LEU 224 HG -0.08 -0.08 -0.11 -0.04 1.64 1.33 2d13D1 LEU 224 HD13 -0.27 0.02 -0.12 -0.04 0.93 0.52 2d13D1 LEU 224 HD23 -0.20 0.03 -0.21 -0.04 0.89 0.46 2d13D1 GLU 225 H -0.28 0.63 0.24 -0.55 8.60 8.64 2d13D1 GLU 225 HA 0.03 0.14 0.94 -0.75 4.29 4.65 2d13D1 GLU 225 HB2 -0.08 0.00 0.01 -0.04 2.09 1.98 2d13D1 GLU 225 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.01 2d13D1 GLU 225 HG2 0.10 0.04 0.05 -0.04 2.34 2.50 2d13D1 GLU 225 HG3 0.15 0.00 -0.07 -0.04 2.34 2.37 2d13D1 TRP 226 H 0.21 0.13 0.07 -0.55 7.97 7.83 2d13D1 TRP 226 HA 0.03 0.11 0.64 -0.75 4.62 4.65 2d13D1 TRP 226 HB2 0.02 -0.06 0.12 -0.04 3.23 3.28 2d13D1 TRP 226 HB3 0.02 0.17 0.08 -0.04 3.23 3.46 2d13D1 TRP 226 HD1 0.04 -0.01 0.04 -0.04 7.22 7.25 2d13D1 TRP 226 HE1 0.03 -0.03 -0.03 -0.04 10.20 10.13 2d13D1 TRP 226 HE3 0.01 0.23 0.01 -0.04 7.59 7.79 2d13D1 TRP 226 HZ2 0.00 -0.05 -0.07 -0.04 7.44 7.29 2d13D1 TRP 226 HZ3 -0.01 0.07 -0.05 -0.04 7.13 7.09 2d13D1 TRP 226 HH2 -0.02 0.12 -0.06 -0.04 7.19 7.19 2d13D1 LYS 227 H 0.21 0.54 0.22 -0.55 8.42 8.83 2d13D1 LYS 227 HA 0.09 0.11 0.43 -0.75 4.32 4.19 2d13D1 LYS 227 HB2 0.10 0.09 0.09 -0.04 1.87 2.10 2d13D1 LYS 227 HB3 0.05 -0.03 0.05 -0.04 1.79 1.83 2d13D1 LYS 227 HG2 0.02 -0.05 -0.10 -0.04 1.46 1.29 2d13D1 LYS 227 HG3 0.03 -0.03 -0.28 -0.04 1.46 1.14 2d13D1 LYS 227 HD2 0.05 0.22 -0.03 -0.04 1.69 1.88 2d13D1 LYS 227 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 2d13D1 LYS 227 HE2 -0.01 -0.11 -0.14 -0.04 2.99 2.69 2d13D1 LYS 227 HE3 0.03 -0.11 -0.37 -0.04 2.99 2.49