============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 12 1.040 2.958 -10.593 0.878 -99.200 -91.000 TRP6 12 1.020 2.985 -8.270 0.467 -99.200 -91.000 TYR 22 0.840 7.802 -4.502 4.683 -99.200 -91.000 TRP 27 1.040 -1.715 -3.446 12.289 -99.200 -91.000 TRP6 27 1.020 -3.310 -4.218 10.732 -99.200 -91.000 PHE 35 1.000 -3.625 -1.938 6.372 -99.200 -91.000 TRP 39 1.040 -0.161 6.517 -3.001 -99.200 -91.000 TRP6 39 1.020 -0.777 4.242 -2.897 -99.200 -91.000 HIS 41 0.900 5.517 11.774 -5.556 -99.200 -91.000 TYR 47 0.840 14.033 8.879 -0.002 -99.200 -91.000 PHE 56 1.000 5.509 0.536 -2.576 -99.200 -91.000 TRP 59 1.040 2.092 -7.547 -4.617 -99.200 -91.000 TRP6 59 1.020 0.973 -9.235 -3.407 -99.200 -91.000 PHE 62 1.000 3.613 -14.088 -2.079 -99.200 -91.000 PHE 66 1.000 12.816 -7.316 -10.457 -99.200 -91.000 TRP 78 1.040 9.137 -3.343 -8.216 -99.200 -91.000 TRP6 78 1.020 11.092 -2.275 -7.439 -99.200 -91.000 PHE 92 1.000 -7.057 -5.725 2.133 -99.200 -91.000 TYR 107 0.840 -1.142 8.581 7.028 -99.200 -91.000 TYR 110 0.840 -6.756 1.355 0.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dllA15 GLY 1 HA2 0.01 -0.11 0.21 -0.51 4.01 3.61 2dllA15 GLY 1 HA3 0.01 0.01 0.14 -0.51 4.01 3.66 2dllA15 SER 2 H 0.01 0.03 0.09 -0.55 8.46 8.05 2dllA15 SER 2 HA 0.01 0.11 0.59 -0.75 4.49 4.44 2dllA15 SER 2 HB2 0.01 0.07 0.09 -0.04 3.95 4.08 2dllA15 SER 2 HB3 0.01 -0.12 0.18 -0.04 3.93 3.97 2dllA15 SER 3 H 0.02 0.03 0.15 -0.55 8.46 8.11 2dllA15 SER 3 HA 0.02 0.14 0.40 -0.75 4.49 4.30 2dllA15 SER 3 HB2 0.02 0.00 0.13 -0.04 3.95 4.06 2dllA15 SER 3 HB3 0.03 -0.14 0.12 -0.04 3.93 3.89 2dllA15 GLY 4 H 0.03 0.05 0.08 -0.55 8.43 8.05 2dllA15 GLY 4 HA2 0.03 -0.00 0.30 -0.51 4.01 3.83 2dllA15 GLY 4 HA3 0.03 0.19 0.44 -0.51 4.01 4.15 2dllA15 SER 5 H 0.04 0.07 0.15 -0.55 8.46 8.17 2dllA15 SER 5 HA 0.05 0.16 0.45 -0.75 4.49 4.40 2dllA15 SER 5 HB2 0.06 0.02 0.16 -0.04 3.95 4.14 2dllA15 SER 5 HB3 0.06 -0.09 0.16 -0.04 3.93 4.02 2dllA15 SER 6 H 0.05 0.03 -0.03 -0.55 8.46 7.96 2dllA15 SER 6 HA 0.05 -0.00 0.26 -0.75 4.49 4.05 2dllA15 SER 6 HB2 0.05 0.27 -0.15 -0.04 3.95 4.08 2dllA15 SER 6 HB3 0.05 -0.03 0.19 -0.04 3.93 4.10 2dllA15 GLY 7 H 0.08 0.06 -0.26 -0.55 8.43 7.77 2dllA15 GLY 7 HA2 0.09 0.15 0.86 -0.51 4.01 4.60 2dllA15 GLY 7 HA3 0.10 0.07 0.21 -0.51 4.01 3.88 2dllA15 LYS 8 H 0.13 0.20 0.09 -0.55 8.42 8.28 2dllA15 LYS 8 HA 0.21 0.19 0.69 -0.75 4.32 4.66 2dllA15 LYS 8 HB2 0.16 0.02 0.07 -0.04 1.87 2.07 2dllA15 LYS 8 HB3 0.27 0.00 0.07 -0.04 1.79 2.10 2dllA15 LYS 8 HG2 0.30 0.08 -0.02 -0.04 1.46 1.78 2dllA15 LYS 8 HG3 0.41 -0.00 -0.00 -0.04 1.46 1.83 2dllA15 LYS 8 HD2 0.36 0.06 0.00 -0.04 1.69 2.08 2dllA15 LYS 8 HD3 0.20 -0.07 -0.02 -0.04 1.68 1.75 2dllA15 LYS 8 HE2 0.01 0.08 -0.00 -0.04 2.99 3.04 2dllA15 LYS 8 HE3 0.04 0.02 -0.01 -0.04 2.99 2.99 2dllA15 LEU 9 H 0.16 0.09 0.09 -0.55 8.37 8.16 2dllA15 LEU 9 HA 0.09 0.13 0.48 -0.75 4.35 4.30 2dllA15 LEU 9 HB2 -0.18 0.04 0.06 -0.04 1.64 1.52 2dllA15 LEU 9 HB3 -0.19 0.00 0.06 -0.04 1.64 1.47 2dllA15 LEU 9 HG -0.28 -0.03 -0.20 -0.04 1.64 1.09 2dllA15 LEU 9 HD13 -1.37 0.01 -0.04 -0.04 0.93 -0.52 2dllA15 LEU 9 HD23 -0.56 0.03 -0.20 -0.04 0.89 0.12 2dllA15 ARG 10 H 0.04 0.01 -0.17 -0.55 8.46 7.79 2dllA15 ARG 10 HA 0.30 0.12 0.24 -0.75 4.34 4.25 2dllA15 ARG 10 HB2 0.15 -0.01 0.04 -0.04 1.90 2.04 2dllA15 ARG 10 HB3 0.16 -0.08 -0.03 -0.04 1.80 1.81 2dllA15 ARG 10 HG2 0.43 0.06 -0.03 -0.04 1.67 2.09 2dllA15 ARG 10 HG3 0.21 0.06 -0.04 -0.04 1.67 1.86 2dllA15 ARG 10 HD2 0.14 -0.04 -0.13 -0.04 3.22 3.14 2dllA15 ARG 10 HD3 0.19 0.01 -0.60 -0.04 3.22 2.78 2dllA15 GLN 11 H 0.16 0.12 -0.36 -0.55 8.47 7.85 2dllA15 GLN 11 HA 0.12 0.10 0.44 -0.75 4.36 4.27 2dllA15 GLN 11 HB2 0.11 0.00 0.04 -0.04 2.15 2.26 2dllA15 GLN 11 HB3 0.15 0.04 0.07 -0.04 2.02 2.24 2dllA15 GLN 11 HG2 0.09 0.01 -0.05 -0.04 2.40 2.41 2dllA15 GLN 11 HG3 0.08 0.02 -0.35 -0.04 2.39 2.09 2dllA15 GLN 11 HE21 0.04 0.02 -0.02 -0.04 6.97 6.97 2dllA15 GLN 11 HE22 0.06 -0.01 -0.02 -0.04 7.69 7.68 2dllA15 TRP 12 H 0.27 0.26 -0.15 -0.55 7.97 7.81 2dllA15 TRP 12 HA -0.06 -0.00 0.32 -0.75 4.62 4.12 2dllA15 TRP 12 HB2 -0.11 0.15 0.19 -0.04 3.23 3.42 2dllA15 TRP 12 HB3 -0.06 -0.12 0.24 -0.04 3.23 3.25 2dllA15 TRP 12 HD1 -0.66 0.00 -0.01 -0.04 7.22 6.51 2dllA15 TRP 12 HE1 -0.18 0.04 -0.10 -0.04 10.20 9.92 2dllA15 TRP 12 HE3 -0.41 -0.03 -0.07 -0.04 7.59 7.04 2dllA15 TRP 12 HZ2 0.08 -0.01 -0.21 -0.04 7.44 7.26 2dllA15 TRP 12 HZ3 -0.54 -0.02 -0.07 -0.04 7.13 6.45 2dllA15 TRP 12 HH2 -0.21 0.08 -0.06 -0.04 7.19 6.96 2dllA15 LEU 13 H 0.33 0.65 -0.14 -0.55 8.37 8.66 2dllA15 LEU 13 HA -0.48 -0.02 0.35 -0.75 4.35 3.45 2dllA15 LEU 13 HB2 0.11 -0.05 0.03 -0.04 1.64 1.70 2dllA15 LEU 13 HB3 0.10 0.11 0.05 -0.04 1.64 1.86 2dllA15 LEU 13 HG -0.37 -0.02 -0.26 -0.04 1.64 0.95 2dllA15 LEU 13 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.64 2dllA15 LEU 13 HD23 0.29 0.00 -0.12 -0.04 0.89 1.02 2dllA15 ILE 14 H 0.04 0.43 -0.07 -0.55 8.25 8.10 2dllA15 ILE 14 HA -0.01 -0.04 0.34 -0.75 4.18 3.71 2dllA15 ILE 14 HB 0.09 0.10 0.19 -0.04 1.89 2.22 2dllA15 ILE 14 HG12 0.32 -0.03 0.07 -0.04 1.49 1.80 2dllA15 ILE 14 HG13 0.20 0.19 0.21 -0.04 1.21 1.76 2dllA15 ILE 14 HG23 0.19 -0.02 -0.06 -0.04 0.93 1.00 2dllA15 ILE 14 HD13 0.16 -0.06 -0.05 -0.04 0.88 0.89 2dllA15 ASP 15 H -0.10 0.71 -0.38 -0.55 8.40 8.09 2dllA15 ASP 15 HA -0.04 -0.03 0.39 -0.75 4.63 4.20 2dllA15 ASP 15 HB2 -0.08 -0.01 0.02 -0.04 2.71 2.60 2dllA15 ASP 15 HB3 -0.28 0.15 0.08 -0.04 2.70 2.61 2dllA15 GLN 16 H -0.42 0.58 -0.06 -0.55 8.47 8.03 2dllA15 GLN 16 HA -0.08 -0.02 0.48 -0.75 4.36 3.98 2dllA15 GLN 16 HB2 -0.59 0.08 0.14 -0.04 2.15 1.74 2dllA15 GLN 16 HB3 -0.53 -0.11 0.04 -0.04 2.02 1.38 2dllA15 GLN 16 HG2 -1.42 0.19 0.06 -0.04 2.40 1.19 2dllA15 GLN 16 HG3 -1.40 -0.07 -0.01 -0.04 2.39 0.87 2dllA15 GLN 16 HE21 -1.14 0.38 0.04 -0.04 6.97 6.21 2dllA15 GLN 16 HE22 -0.46 -0.06 -0.07 -0.04 7.69 7.05 2dllA15 ILE 17 H -0.32 0.51 -0.10 -0.55 8.25 7.79 2dllA15 ILE 17 HA -0.31 0.06 0.33 -0.75 4.18 3.50 2dllA15 ILE 17 HB -0.53 0.09 0.05 -0.04 1.89 1.45 2dllA15 ILE 17 HG12 -0.89 -0.04 -0.15 -0.04 1.49 0.36 2dllA15 ILE 17 HG13 -0.65 0.07 -0.10 -0.04 1.21 0.49 2dllA15 ILE 17 HG23 -1.80 -0.01 -0.29 -0.04 0.93 -1.22 2dllA15 ILE 17 HD13 -2.05 -0.02 -0.22 -0.04 0.88 -1.45 2dllA15 ASP 18 H 0.14 0.73 0.01 -0.55 8.40 8.73 2dllA15 ASP 18 HA 0.44 -0.01 0.35 -0.75 4.63 4.66 2dllA15 ASP 18 HB2 0.19 0.10 0.12 -0.04 2.71 3.08 2dllA15 ASP 18 HB3 0.06 0.02 0.06 -0.04 2.70 2.80 2dllA15 SER 19 H 0.00 0.41 -0.29 -0.55 8.46 8.03 2dllA15 SER 19 HA -0.01 0.00 0.40 -0.75 4.49 4.13 2dllA15 SER 19 HB2 -0.07 -0.09 0.05 -0.04 3.95 3.80 2dllA15 SER 19 HB3 -0.04 0.00 0.14 -0.04 3.93 3.99 2dllA15 GLY 20 H -0.01 0.32 -0.38 -0.55 8.43 7.82 2dllA15 GLY 20 HA2 -0.03 0.15 0.37 -0.51 4.01 3.99 2dllA15 GLY 20 HA3 -0.01 0.02 0.40 -0.51 4.01 3.92 2dllA15 LYS 21 H -0.09 0.11 -0.22 -0.55 8.42 7.66 2dllA15 LYS 21 HA -0.16 0.10 0.44 -0.75 4.32 3.95 2dllA15 LYS 21 HB2 -0.80 -0.05 0.02 -0.04 1.87 1.01 2dllA15 LYS 21 HB3 -0.36 -0.05 0.03 -0.04 1.79 1.36 2dllA15 LYS 21 HG2 -0.14 0.13 -0.12 -0.04 1.46 1.29 2dllA15 LYS 21 HG3 -0.18 0.01 0.00 -0.04 1.46 1.26 2dllA15 LYS 21 HD2 -0.17 -0.03 -0.01 -0.04 1.69 1.44 2dllA15 LYS 21 HD3 -0.11 0.01 -0.01 -0.04 1.68 1.53 2dllA15 LYS 21 HE2 -0.12 -0.02 -0.01 -0.04 2.99 2.80 2dllA15 LYS 21 HE3 -0.19 0.03 -0.01 -0.04 2.99 2.78 2dllA15 TYR 22 H -0.01 0.08 -0.07 -0.55 8.29 7.73 2dllA15 TYR 22 HA -0.06 0.11 0.64 -0.75 4.56 4.49 2dllA15 TYR 22 HB2 -0.14 0.00 -0.00 -0.04 3.06 2.87 2dllA15 TYR 22 HB3 -0.11 0.03 0.05 -0.04 2.98 2.91 2dllA15 TYR 22 HD2 -0.15 0.06 -0.00 -0.04 7.15 7.02 2dllA15 TYR 22 HE2 -0.18 0.01 -0.33 -0.04 6.85 6.32 2dllA15 PRO 23 HA 0.01 0.13 0.41 -0.51 4.44 4.48 2dllA15 PRO 23 HB2 0.04 0.02 -0.02 -0.04 2.28 2.28 2dllA15 PRO 23 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 2dllA15 PRO 23 HG2 0.08 0.02 0.05 -0.04 2.03 2.14 2dllA15 PRO 23 HG3 0.06 -0.03 0.04 -0.04 2.03 2.06 2dllA15 PRO 23 HD2 0.11 0.07 0.13 -0.04 3.68 3.96 2dllA15 PRO 23 HD3 0.03 0.20 0.19 -0.04 3.65 4.03 2dllA15 GLY 24 H -0.00 0.16 0.07 -0.55 8.43 8.11 2dllA15 GLY 24 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.79 2dllA15 GLY 24 HA3 0.02 0.09 0.55 -0.51 4.01 4.16 2dllA15 LEU 25 H -0.02 0.27 -0.99 -0.55 8.37 7.08 2dllA15 LEU 25 HA -0.09 0.25 0.58 -0.75 4.35 4.34 2dllA15 LEU 25 HB2 -0.10 -0.03 -0.01 -0.04 1.64 1.45 2dllA15 LEU 25 HB3 -0.08 0.09 0.07 -0.04 1.64 1.68 2dllA15 LEU 25 HG -0.38 -0.02 -0.18 -0.04 1.64 1.02 2dllA15 LEU 25 HD13 -0.15 -0.02 -0.11 -0.04 0.93 0.61 2dllA15 LEU 25 HD23 -0.33 0.00 -0.31 -0.04 0.89 0.21 2dllA15 VAL 26 H -0.14 0.35 0.39 -0.55 8.24 8.30 2dllA15 VAL 26 HA -0.16 0.17 0.61 -0.75 4.13 4.00 2dllA15 VAL 26 HB 0.00 0.01 0.00 -0.04 2.12 2.09 2dllA15 VAL 26 HG13 -0.04 0.02 -0.29 -0.04 0.97 0.62 2dllA15 VAL 26 HG23 -0.09 0.02 -0.12 -0.04 0.95 0.73 2dllA15 TRP 27 H 0.13 0.22 0.12 -0.55 7.97 7.90 2dllA15 TRP 27 HA 0.14 0.07 0.82 -0.75 4.62 4.90 2dllA15 TRP 27 HB2 0.01 0.04 0.20 -0.04 3.23 3.44 2dllA15 TRP 27 HB3 0.04 -0.04 0.14 -0.04 3.23 3.33 2dllA15 TRP 27 HD1 -0.03 0.07 -0.01 -0.04 7.22 7.21 2dllA15 TRP 27 HE1 -0.09 0.01 -0.30 -0.04 10.20 9.78 2dllA15 TRP 27 HE3 0.19 0.04 -0.60 -0.04 7.59 7.17 2dllA15 TRP 27 HZ2 -0.18 0.01 0.03 -0.04 7.44 7.25 2dllA15 TRP 27 HZ3 0.28 0.08 -0.57 -0.04 7.13 6.88 2dllA15 TRP 27 HH2 -0.14 -0.04 -0.05 -0.04 7.19 6.93 2dllA15 GLU 28 H 0.21 0.31 0.24 -0.55 8.60 8.81 2dllA15 GLU 28 HA 0.06 0.09 0.35 -0.75 4.29 4.05 2dllA15 GLU 28 HB2 0.09 -0.08 -0.08 -0.04 2.09 1.98 2dllA15 GLU 28 HB3 0.05 -0.00 -0.00 -0.04 1.99 2.00 2dllA15 GLU 28 HG2 -0.01 0.07 -0.09 -0.04 2.34 2.27 2dllA15 GLU 28 HG3 0.03 -0.06 -0.27 -0.04 2.34 2.00 2dllA15 ASN 29 H 0.23 0.17 -0.17 -0.55 8.53 8.21 2dllA15 ASN 29 HA 0.06 0.28 0.90 -0.75 4.76 5.25 2dllA15 ASN 29 HB2 0.03 -0.12 0.15 -0.04 2.88 2.90 2dllA15 ASN 29 HB3 0.05 0.12 -0.04 -0.04 2.79 2.87 2dllA15 ASN 29 HD21 0.05 0.13 -0.01 -0.04 7.03 7.16 2dllA15 ASN 29 HD22 0.09 -0.09 0.05 -0.04 7.74 7.74 2dllA15 GLU 30 H 0.01 0.17 0.17 -0.55 8.60 8.40 2dllA15 GLU 30 HA -0.02 0.23 0.56 -0.75 4.29 4.31 2dllA15 GLU 30 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.11 2dllA15 GLU 30 HB3 -0.04 0.06 0.04 -0.04 1.99 2.02 2dllA15 GLU 30 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 2dllA15 GLU 30 HG3 0.01 -0.02 0.04 -0.04 2.34 2.32 2dllA15 GLU 31 H -0.04 0.01 -0.04 -0.55 8.60 7.99 2dllA15 GLU 31 HA -0.11 0.13 0.33 -0.75 4.29 3.89 2dllA15 GLU 31 HB2 -0.07 0.09 0.05 -0.04 2.09 2.12 2dllA15 GLU 31 HB3 -0.05 0.03 0.10 -0.04 1.99 2.03 2dllA15 GLU 31 HG2 -0.01 -0.12 0.03 -0.04 2.34 2.20 2dllA15 GLU 31 HG3 -0.02 -0.22 -0.13 -0.04 2.34 1.93 2dllA15 LYS 32 H -0.17 0.05 -1.05 -0.55 8.42 6.69 2dllA15 LYS 32 HA -0.99 0.06 0.20 -0.75 4.32 2.84 2dllA15 LYS 32 HB2 -0.60 0.23 -0.01 -0.04 1.87 1.46 2dllA15 LYS 32 HB3 -1.57 -0.05 0.19 -0.04 1.79 0.32 2dllA15 LYS 32 HG2 -0.46 0.18 -0.08 -0.04 1.46 1.06 2dllA15 LYS 32 HG3 -0.43 -0.02 -0.06 -0.04 1.46 0.91 2dllA15 LYS 32 HD2 -2.26 -0.05 0.02 -0.04 1.69 -0.65 2dllA15 LYS 32 HD3 -0.40 0.02 0.03 -0.04 1.68 1.29 2dllA15 LYS 32 HE2 -0.54 -0.02 0.02 -0.04 2.99 2.41 2dllA15 LYS 32 HE3 -0.21 -0.02 0.02 -0.04 2.99 2.74 2dllA15 SER 33 H -0.02 -0.14 -0.24 -0.55 8.46 7.52 2dllA15 SER 33 HA 0.07 0.28 0.86 -0.75 4.49 4.94 2dllA15 SER 33 HB2 0.04 -0.12 0.00 -0.04 3.95 3.83 2dllA15 SER 33 HB3 0.04 0.05 0.03 -0.04 3.93 4.01 2dllA15 ILE 34 H 0.30 -0.10 0.11 -0.55 8.25 8.01 2dllA15 ILE 34 HA 0.14 0.40 1.11 -0.75 4.18 5.07 2dllA15 ILE 34 HB 0.12 -0.13 0.08 -0.04 1.89 1.92 2dllA15 ILE 34 HG12 -0.01 0.07 -0.08 -0.04 1.49 1.43 2dllA15 ILE 34 HG13 0.07 -0.08 -0.28 -0.04 1.21 0.87 2dllA15 ILE 34 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.84 2dllA15 ILE 34 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 2dllA15 PHE 35 H -0.40 0.50 0.36 -0.55 8.34 8.24 2dllA15 PHE 35 HA -0.08 -0.02 1.01 -0.75 4.62 4.78 2dllA15 PHE 35 HB2 -0.57 0.07 -0.08 -0.04 3.15 2.53 2dllA15 PHE 35 HB3 -1.11 -0.01 -0.30 -0.04 3.06 1.60 2dllA15 PHE 35 HD2 -0.22 0.00 -0.38 -0.04 7.28 6.64 2dllA15 PHE 35 HE2 -0.08 0.02 -0.13 -0.04 7.38 7.15 2dllA15 PHE 35 HZ 0.10 -0.00 -0.13 -0.04 7.32 7.25 2dllA15 ARG 36 H -0.02 0.63 0.35 -0.55 8.46 8.87 2dllA15 ARG 36 HA 0.04 0.20 0.98 -0.75 4.34 4.81 2dllA15 ARG 36 HB2 -0.49 0.01 -0.16 -0.04 1.90 1.22 2dllA15 ARG 36 HB3 -0.10 -0.04 -0.12 -0.04 1.80 1.49 2dllA15 ARG 36 HG2 -0.17 -0.07 -0.01 -0.04 1.67 1.39 2dllA15 ARG 36 HG3 -0.20 0.09 0.25 -0.04 1.67 1.76 2dllA15 ARG 36 HD2 -0.35 0.02 -0.04 -0.04 3.22 2.81 2dllA15 ARG 36 HD3 -1.16 -0.00 -0.09 -0.04 3.22 1.94 2dllA15 ILE 37 H 0.19 0.62 0.24 -0.55 8.25 8.75 2dllA15 ILE 37 HA 0.09 0.25 0.86 -0.75 4.18 4.62 2dllA15 ILE 37 HB 0.19 -0.02 -0.09 -0.04 1.89 1.93 2dllA15 ILE 37 HG12 0.17 0.13 -0.19 -0.04 1.49 1.57 2dllA15 ILE 37 HG13 -0.01 0.01 -0.00 -0.04 1.21 1.17 2dllA15 ILE 37 HG23 0.37 0.04 -0.01 -0.04 0.93 1.29 2dllA15 ILE 37 HD13 0.09 -0.02 -0.10 -0.04 0.88 0.81 2dllA15 PRO 38 HA 0.29 0.28 0.63 -0.51 4.44 5.13 2dllA15 PRO 38 HB2 0.16 -0.05 0.10 -0.04 2.28 2.45 2dllA15 PRO 38 HB3 0.13 0.03 0.10 -0.04 2.02 2.23 2dllA15 PRO 38 HG2 0.07 -0.01 0.19 -0.04 2.03 2.24 2dllA15 PRO 38 HG3 0.05 0.32 0.19 -0.04 2.03 2.55 2dllA15 PRO 38 HD2 0.03 0.05 0.17 -0.04 3.68 3.90 2dllA15 PRO 38 HD3 0.04 0.14 -0.01 -0.04 3.65 3.79 2dllA15 TRP 39 H 0.43 0.36 0.09 -0.55 7.97 8.30 2dllA15 TRP 39 HA 0.18 0.18 0.59 -0.75 4.62 4.81 2dllA15 TRP 39 HB2 0.10 -0.03 -0.03 -0.04 3.23 3.23 2dllA15 TRP 39 HB3 0.08 -0.02 -0.07 -0.04 3.23 3.18 2dllA15 TRP 39 HD1 0.03 -0.03 0.01 -0.04 7.22 7.18 2dllA15 TRP 39 HE1 0.02 -0.01 -0.04 -0.04 10.20 10.13 2dllA15 TRP 39 HE3 0.14 0.02 -0.22 -0.04 7.59 7.48 2dllA15 TRP 39 HZ2 0.04 -0.00 -0.05 -0.04 7.44 7.39 2dllA15 TRP 39 HZ3 0.06 -0.00 -0.09 -0.04 7.13 7.06 2dllA15 TRP 39 HH2 0.04 -0.03 -0.01 -0.04 7.19 7.15 2dllA15 LYS 40 H 0.21 0.10 -0.52 -0.55 8.42 7.66 2dllA15 LYS 40 HA 0.18 -0.01 0.36 -0.75 4.32 4.10 2dllA15 LYS 40 HB2 0.11 0.07 0.09 -0.04 1.87 2.10 2dllA15 LYS 40 HB3 0.10 0.03 0.07 -0.04 1.79 1.94 2dllA15 LYS 40 HG2 -0.03 -0.07 -0.22 -0.04 1.46 1.10 2dllA15 LYS 40 HG3 0.02 0.01 -0.03 -0.04 1.46 1.42 2dllA15 LYS 40 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 2dllA15 LYS 40 HD3 -0.17 -0.19 0.02 -0.04 1.68 1.31 2dllA15 LYS 40 HE2 0.02 0.06 0.11 -0.04 2.99 3.15 2dllA15 LYS 40 HE3 0.04 0.01 0.10 -0.04 2.99 3.10 2dllA15 HIS 41 H 0.38 0.11 0.23 -0.55 8.41 8.58 2dllA15 HIS 41 HA -0.11 0.12 0.57 -0.75 4.63 4.45 2dllA15 HIS 41 HB2 -0.07 -0.02 0.04 -0.04 3.26 3.17 2dllA15 HIS 41 HB3 -0.05 0.10 0.13 -0.04 3.20 3.34 2dllA15 HIS 41 HD2 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2dllA15 HIS 41 HE1 0.03 0.05 0.03 -0.04 7.75 7.81 2dllA15 ALA 42 H -1.65 0.12 -0.01 -0.55 8.40 6.31 2dllA15 ALA 42 HA -0.15 0.07 0.52 -0.75 4.34 4.02 2dllA15 ALA 42 HB3 -0.21 0.01 -0.01 -0.04 1.41 1.15 2dllA15 GLY 43 H -0.14 0.07 0.03 -0.55 8.43 7.84 2dllA15 GLY 43 HA2 -0.08 0.21 0.87 -0.51 4.01 4.50 2dllA15 GLY 43 HA3 -0.10 0.02 0.31 -0.51 4.01 3.73 2dllA15 LYS 44 H -0.31 0.00 0.12 -0.55 8.42 7.68 2dllA15 LYS 44 HA -0.15 0.12 0.39 -0.75 4.32 3.92 2dllA15 LYS 44 HB2 -1.41 -0.03 0.07 -0.04 1.87 0.45 2dllA15 LYS 44 HB3 -0.81 -0.01 0.01 -0.04 1.79 0.94 2dllA15 LYS 44 HG2 -0.24 0.02 0.04 -0.04 1.46 1.25 2dllA15 LYS 44 HG3 -0.38 0.02 0.02 -0.04 1.46 1.08 2dllA15 LYS 44 HD2 -0.11 0.00 0.03 -0.04 1.69 1.58 2dllA15 LYS 44 HD3 -0.10 0.00 0.08 -0.04 1.68 1.63 2dllA15 LYS 44 HE2 -0.08 0.01 -0.00 -0.04 2.99 2.87 2dllA15 LYS 44 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 2dllA15 GLN 45 H 0.06 0.23 0.16 -0.55 8.47 8.37 2dllA15 GLN 45 HA 0.26 0.13 0.78 -0.75 4.36 4.78 2dllA15 GLN 45 HB2 0.06 -0.00 0.02 -0.04 2.15 2.19 2dllA15 GLN 45 HB3 0.07 -0.00 -0.02 -0.04 2.02 2.03 2dllA15 GLN 45 HG2 0.04 -0.03 -0.02 -0.04 2.40 2.35 2dllA15 GLN 45 HG3 0.08 0.05 0.05 -0.04 2.39 2.52 2dllA15 GLN 45 HE21 0.02 -0.11 -0.07 -0.04 6.97 6.78 2dllA15 GLN 45 HE22 0.00 0.08 0.00 -0.04 7.69 7.74 2dllA15 ASP 46 H 0.09 0.18 0.13 -0.55 8.40 8.25 2dllA15 ASP 46 HA 0.01 0.04 0.34 -0.75 4.63 4.26 2dllA15 ASP 46 HB2 0.05 -0.04 -0.12 -0.04 2.71 2.56 2dllA15 ASP 46 HB3 0.06 0.13 0.12 -0.04 2.70 2.97 2dllA15 TYR 47 H 0.10 -0.02 -0.46 -0.55 8.29 7.35 2dllA15 TYR 47 HA 0.02 0.25 0.80 -0.75 4.56 4.87 2dllA15 TYR 47 HB2 0.02 -0.02 0.04 -0.04 3.06 3.06 2dllA15 TYR 47 HB3 0.01 0.08 -0.10 -0.04 2.98 2.93 2dllA15 TYR 47 HD2 0.02 -0.02 -0.43 -0.04 7.15 6.69 2dllA15 TYR 47 HE2 0.01 0.20 -0.25 -0.04 6.85 6.77 2dllA15 ASN 48 H 0.16 0.19 0.09 -0.55 8.53 8.43 2dllA15 ASN 48 HA -0.04 0.06 0.53 -0.75 4.76 4.56 2dllA15 ASN 48 HB2 0.04 -0.11 0.07 -0.04 2.88 2.83 2dllA15 ASN 48 HB3 0.04 0.09 0.12 -0.04 2.79 3.00 2dllA15 ASN 48 HD21 0.09 -0.15 0.10 -0.04 7.03 7.03 2dllA15 ASN 48 HD22 0.10 0.09 0.08 -0.04 7.74 7.97 2dllA15 ARG 49 H -0.15 0.26 0.27 -0.55 8.46 8.28 2dllA15 ARG 49 HA -0.04 0.18 0.57 -0.75 4.34 4.30 2dllA15 ARG 49 HB2 -0.35 0.08 0.05 -0.04 1.90 1.65 2dllA15 ARG 49 HB3 -0.07 -0.02 0.09 -0.04 1.80 1.76 2dllA15 ARG 49 HG2 0.07 -0.04 -0.15 -0.04 1.67 1.51 2dllA15 ARG 49 HG3 0.01 0.05 0.00 -0.04 1.67 1.69 2dllA15 ARG 49 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.20 2dllA15 ARG 49 HD3 -0.12 0.01 -0.01 -0.04 3.22 3.06 2dllA15 GLU 50 H 0.00 0.11 0.07 -0.55 8.60 8.23 2dllA15 GLU 50 HA 0.08 0.09 0.33 -0.75 4.29 4.03 2dllA15 GLU 50 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 2dllA15 GLU 50 HB3 0.03 0.08 0.02 -0.04 1.99 2.08 2dllA15 GLU 50 HG2 0.03 0.08 0.04 -0.04 2.34 2.45 2dllA15 GLU 50 HG3 0.04 0.02 0.08 -0.04 2.34 2.44 2dllA15 GLU 51 H 0.05 0.07 -0.37 -0.55 8.60 7.80 2dllA15 GLU 51 HA 0.04 0.08 0.40 -0.75 4.29 4.07 2dllA15 GLU 51 HB2 0.04 -0.04 0.08 -0.04 2.09 2.13 2dllA15 GLU 51 HB3 0.08 0.06 0.07 -0.04 1.99 2.16 2dllA15 GLU 51 HG2 0.03 0.04 0.05 -0.04 2.34 2.41 2dllA15 GLU 51 HG3 0.04 0.01 -0.02 -0.04 2.34 2.33 2dllA15 ASP 52 H 0.13 0.20 -0.15 -0.55 8.40 8.03 2dllA15 ASP 52 HA 0.14 0.08 0.41 -0.75 4.63 4.50 2dllA15 ASP 52 HB2 0.21 -0.01 0.15 -0.04 2.71 3.01 2dllA15 ASP 52 HB3 0.21 0.06 0.16 -0.04 2.70 3.10 2dllA15 ALA 53 H 0.16 0.30 -0.81 -0.55 8.40 7.50 2dllA15 ALA 53 HA 0.47 0.07 0.80 -0.75 4.34 4.92 2dllA15 ALA 53 HB3 0.24 0.00 0.02 -0.04 1.41 1.63 2dllA15 ALA 54 H 0.12 0.56 0.17 -0.55 8.40 8.71 2dllA15 ALA 54 HA 0.07 -0.05 0.35 -0.75 4.34 3.95 2dllA15 ALA 54 HB3 0.14 0.08 0.12 -0.04 1.41 1.70 2dllA15 LEU 55 H 0.09 0.23 -0.51 -0.55 8.37 7.62 2dllA15 LEU 55 HA -0.41 0.08 0.45 -0.75 4.35 3.71 2dllA15 LEU 55 HB2 -1.00 0.02 0.04 -0.04 1.64 0.66 2dllA15 LEU 55 HB3 -0.60 0.03 0.07 -0.04 1.64 1.10 2dllA15 LEU 55 HG -0.39 -0.02 -0.28 -0.04 1.64 0.90 2dllA15 LEU 55 HD13 -0.97 -0.00 -0.03 -0.04 0.93 -0.12 2dllA15 LEU 55 HD23 -0.53 0.02 -0.05 -0.04 0.89 0.29 2dllA15 PHE 56 H -0.28 0.19 -0.03 -0.55 8.34 7.67 2dllA15 PHE 56 HA 0.10 0.03 0.34 -0.75 4.62 4.34 2dllA15 PHE 56 HB2 0.17 -0.00 0.22 -0.04 3.15 3.50 2dllA15 PHE 56 HB3 0.29 -0.13 -0.06 -0.04 3.06 3.12 2dllA15 PHE 56 HD2 0.06 0.03 0.09 -0.04 7.28 7.41 2dllA15 PHE 56 HE2 -0.11 0.04 0.04 -0.04 7.38 7.31 2dllA15 PHE 56 HZ -0.22 0.12 0.02 -0.04 7.32 7.20 2dllA15 LYS 57 H -0.06 0.64 -0.03 -0.55 8.42 8.42 2dllA15 LYS 57 HA -1.11 -0.06 0.35 -0.75 4.32 2.74 2dllA15 LYS 57 HB2 -0.31 0.15 -0.06 -0.04 1.87 1.61 2dllA15 LYS 57 HB3 -0.49 -0.01 -0.08 -0.04 1.79 1.17 2dllA15 LYS 57 HG2 -2.49 -0.05 -0.02 -0.04 1.46 -1.14 2dllA15 LYS 57 HG3 -1.59 -0.03 0.01 -0.04 1.46 -0.19 2dllA15 LYS 57 HD2 -0.34 -0.02 -0.06 -0.04 1.69 1.22 2dllA15 LYS 57 HD3 -0.25 0.04 -0.14 -0.04 1.68 1.28 2dllA15 LYS 57 HE2 -0.07 0.01 -0.05 -0.04 2.99 2.84 2dllA15 LYS 57 HE3 -0.31 -0.00 -0.06 -0.04 2.99 2.58 2dllA15 ALA 58 H 0.02 0.44 -0.22 -0.55 8.40 8.10 2dllA15 ALA 58 HA 0.13 -0.06 0.31 -0.75 4.34 3.96 2dllA15 ALA 58 HB3 0.33 0.04 0.14 -0.04 1.41 1.88 2dllA15 TRP 59 H 0.36 0.49 -0.50 -0.55 7.97 7.77 2dllA15 TRP 59 HA -0.63 -0.02 0.38 -0.75 4.62 3.59 2dllA15 TRP 59 HB2 -0.26 0.02 0.12 -0.04 3.23 3.06 2dllA15 TRP 59 HB3 -0.11 0.17 0.22 -0.04 3.23 3.48 2dllA15 TRP 59 HD1 -0.07 -0.01 -0.05 -0.04 7.22 7.04 2dllA15 TRP 59 HE1 -0.13 0.02 -0.13 -0.04 10.20 9.92 2dllA15 TRP 59 HE3 -3.29 0.05 -0.00 -0.04 7.59 4.31 2dllA15 TRP 59 HZ2 -0.20 -0.01 -0.02 -0.04 7.44 7.17 2dllA15 TRP 59 HZ3 -1.59 0.03 -0.11 -0.04 7.13 5.42 2dllA15 TRP 59 HH2 -0.29 -0.16 -0.12 -0.04 7.19 6.58 2dllA15 ALA 60 H -0.01 0.40 0.06 -0.55 8.40 8.30 2dllA15 ALA 60 HA -0.30 -0.02 0.39 -0.75 4.34 3.67 2dllA15 ALA 60 HB3 -0.16 0.01 0.06 -0.04 1.41 1.27 2dllA15 LEU 61 H -0.13 0.44 -0.06 -0.55 8.37 8.07 2dllA15 LEU 61 HA 0.03 -0.15 0.25 -0.75 4.35 3.72 2dllA15 LEU 61 HB2 0.04 0.08 -0.02 -0.04 1.64 1.70 2dllA15 LEU 61 HB3 0.05 0.00 0.01 -0.04 1.64 1.66 2dllA15 LEU 61 HG -0.04 -0.07 -0.01 -0.04 1.64 1.48 2dllA15 LEU 61 HD13 -0.04 -0.03 -0.18 -0.04 0.93 0.64 2dllA15 LEU 61 HD23 0.19 0.01 0.07 -0.04 0.89 1.12 2dllA15 PHE 62 H 0.07 0.40 -0.58 -0.55 8.34 7.67 2dllA15 PHE 62 HA -0.05 -0.02 0.47 -0.75 4.62 4.27 2dllA15 PHE 62 HB2 0.14 -0.09 0.08 -0.04 3.15 3.24 2dllA15 PHE 62 HB3 -0.23 0.16 0.25 -0.04 3.06 3.19 2dllA15 PHE 62 HD2 -0.39 0.02 -0.02 -0.04 7.28 6.85 2dllA15 PHE 62 HE2 -0.13 -0.08 -0.04 -0.04 7.38 7.09 2dllA15 PHE 62 HZ 0.03 -0.08 -0.02 -0.04 7.32 7.22 2dllA15 LYS 63 H -0.30 0.65 0.15 -0.55 8.42 8.37 2dllA15 LYS 63 HA -0.56 -0.09 0.40 -0.75 4.32 3.32 2dllA15 LYS 63 HB2 -0.49 0.01 0.22 -0.04 1.87 1.57 2dllA15 LYS 63 HB3 -0.41 -0.09 0.02 -0.04 1.79 1.26 2dllA15 LYS 63 HG2 -1.65 0.26 0.14 -0.04 1.46 0.16 2dllA15 LYS 63 HG3 -1.37 -0.10 -0.02 -0.04 1.46 -0.08 2dllA15 LYS 63 HD2 -0.48 0.02 0.03 -0.04 1.69 1.23 2dllA15 LYS 63 HD3 -1.64 -0.09 -0.01 -0.04 1.68 -0.11 2dllA15 LYS 63 HE2 -0.16 -0.09 0.00 -0.04 2.99 2.70 2dllA15 LYS 63 HE3 -0.34 0.00 -0.01 -0.04 2.99 2.60 2dllA15 GLY 64 H -0.22 0.50 -0.11 -0.55 8.43 8.05 2dllA15 GLY 64 HA2 -0.15 0.20 0.86 -0.51 4.01 4.40 2dllA15 GLY 64 HA3 -0.10 -0.16 0.29 -0.51 4.01 3.53 2dllA15 LYS 65 H -0.02 0.11 0.03 -0.55 8.42 7.99 2dllA15 LYS 65 HA 0.00 0.28 0.93 -0.75 4.32 4.77 2dllA15 LYS 65 HB2 -0.02 -0.05 0.12 -0.04 1.87 1.88 2dllA15 LYS 65 HB3 -0.02 -0.05 -0.01 -0.04 1.79 1.67 2dllA15 LYS 65 HG2 -0.03 -0.06 -0.04 -0.04 1.46 1.29 2dllA15 LYS 65 HG3 -0.04 0.21 -0.06 -0.04 1.46 1.53 2dllA15 LYS 65 HD2 -0.07 -0.20 -0.34 -0.04 1.69 1.04 2dllA15 LYS 65 HD3 -0.05 -0.05 -0.07 -0.04 1.68 1.47 2dllA15 LYS 65 HE2 -0.09 0.21 -0.13 -0.04 2.99 2.93 2dllA15 LYS 65 HE3 -0.11 0.05 -0.08 -0.04 2.99 2.80 2dllA15 PHE 66 H 0.15 0.28 0.03 -0.55 8.34 8.25 2dllA15 PHE 66 HA 0.02 0.17 0.92 -0.75 4.62 4.98 2dllA15 PHE 66 HB2 0.05 0.04 -0.13 -0.04 3.15 3.07 2dllA15 PHE 66 HB3 0.00 -0.01 -0.08 -0.04 3.06 2.94 2dllA15 PHE 66 HD2 0.07 -0.01 -0.16 -0.04 7.28 7.13 2dllA15 PHE 66 HE2 0.15 0.01 -0.22 -0.04 7.38 7.27 2dllA15 PHE 66 HZ 0.31 0.06 -0.18 -0.04 7.32 7.47 2dllA15 ARG 67 H -0.49 0.21 0.08 -0.55 8.46 7.71 2dllA15 ARG 67 HA -0.25 0.14 0.75 -0.75 4.34 4.23 2dllA15 ARG 67 HB2 -0.28 -0.07 0.25 -0.04 1.90 1.77 2dllA15 ARG 67 HB3 -0.18 -0.11 0.11 -0.04 1.80 1.58 2dllA15 ARG 67 HG2 -0.14 0.02 -0.09 -0.04 1.67 1.42 2dllA15 ARG 67 HG3 -0.11 0.05 0.02 -0.04 1.67 1.60 2dllA15 ARG 67 HD2 -0.08 -0.02 0.00 -0.04 3.22 3.09 2dllA15 ARG 67 HD3 -0.09 0.02 -0.05 -0.04 3.22 3.07 2dllA15 GLU 68 H -0.16 0.25 0.18 -0.55 8.60 8.33 2dllA15 GLU 68 HA 0.09 0.20 0.41 -0.75 4.29 4.23 2dllA15 GLU 68 HB2 0.31 0.01 0.06 -0.04 2.09 2.43 2dllA15 GLU 68 HB3 0.34 0.02 0.08 -0.04 1.99 2.39 2dllA15 GLU 68 HG2 0.06 0.09 -0.34 -0.04 2.34 2.11 2dllA15 GLU 68 HG3 0.09 0.01 -0.04 -0.04 2.34 2.36 2dllA15 GLY 69 H -0.07 -0.04 -0.11 -0.55 8.43 7.66 2dllA15 GLY 69 HA2 0.01 0.17 0.52 -0.51 4.01 4.20 2dllA15 GLY 69 HA3 -0.02 -0.01 0.24 -0.51 4.01 3.71 2dllA15 ILE 70 H -0.12 -0.14 -0.24 -0.55 8.25 7.21 2dllA15 ILE 70 HA -0.04 0.15 0.59 -0.75 4.18 4.13 2dllA15 ILE 70 HB -0.12 -0.11 0.12 -0.04 1.89 1.75 2dllA15 ILE 70 HG12 -0.04 0.06 -0.04 -0.04 1.49 1.43 2dllA15 ILE 70 HG13 -0.06 -0.11 -0.04 -0.04 1.21 0.95 2dllA15 ILE 70 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.73 2dllA15 ILE 70 HD13 -0.05 0.01 -0.00 -0.04 0.88 0.79 2dllA15 ASP 71 H -0.23 0.09 0.06 -0.55 8.40 7.76 2dllA15 ASP 71 HA -0.04 0.03 0.61 -0.75 4.63 4.47 2dllA15 ASP 71 HB2 -0.49 0.08 0.15 -0.04 2.71 2.41 2dllA15 ASP 71 HB3 -0.01 0.04 -0.04 -0.04 2.70 2.64 2dllA15 LYS 72 H 0.03 0.06 0.12 -0.55 8.42 8.08 2dllA15 LYS 72 HA 0.09 0.15 0.36 -0.75 4.32 4.17 2dllA15 LYS 72 HB2 0.03 -0.01 0.14 -0.04 1.87 1.98 2dllA15 LYS 72 HB3 0.04 -0.06 0.06 -0.04 1.79 1.79 2dllA15 LYS 72 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 2dllA15 LYS 72 HG3 0.04 0.13 -0.02 -0.04 1.46 1.58 2dllA15 LYS 72 HD2 0.04 0.07 0.02 -0.04 1.69 1.77 2dllA15 LYS 72 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 2dllA15 LYS 72 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2dllA15 LYS 72 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 2dllA15 PRO 73 HA 0.59 -0.01 0.39 -0.51 4.44 4.90 2dllA15 PRO 73 HB2 0.52 -0.06 -0.04 -0.04 2.28 2.66 2dllA15 PRO 73 HB3 0.75 0.01 0.10 -0.04 2.02 2.84 2dllA15 PRO 73 HG2 0.17 -0.03 0.13 -0.04 2.03 2.26 2dllA15 PRO 73 HG3 0.27 0.04 0.11 -0.04 2.03 2.41 2dllA15 PRO 73 HD2 0.12 0.01 0.23 -0.04 3.68 4.00 2dllA15 PRO 73 HD3 0.21 0.49 0.28 -0.04 3.65 4.59 2dllA15 ASP 74 H -0.47 0.13 0.07 -0.55 8.40 7.59 2dllA15 ASP 74 HA -0.41 0.26 0.87 -0.75 4.63 4.60 2dllA15 ASP 74 HB2 -0.30 -0.03 0.13 -0.04 2.71 2.46 2dllA15 ASP 74 HB3 -0.30 -0.05 0.03 -0.04 2.70 2.34 2dllA15 PRO 75 HA -1.06 -0.00 0.39 -0.51 4.44 3.25 2dllA15 PRO 75 HB2 -0.29 0.10 0.05 -0.04 2.28 2.10 2dllA15 PRO 75 HB3 -0.18 0.05 0.08 -0.04 2.02 1.93 2dllA15 PRO 75 HG2 -0.18 0.09 0.07 -0.04 2.03 1.97 2dllA15 PRO 75 HG3 -0.17 0.01 0.04 -0.04 2.03 1.87 2dllA15 PRO 75 HD2 -0.35 0.16 0.19 -0.04 3.68 3.64 2dllA15 PRO 75 HD3 -0.51 0.19 -0.07 -0.04 3.65 3.22 2dllA15 PRO 76 HA -0.22 0.07 0.32 -0.51 4.44 4.09 2dllA15 PRO 76 HB2 -0.19 0.06 -0.09 -0.04 2.28 2.01 2dllA15 PRO 76 HB3 -0.14 0.06 0.06 -0.04 2.02 1.95 2dllA15 PRO 76 HG2 -0.18 0.08 0.00 -0.04 2.03 1.89 2dllA15 PRO 76 HG3 -0.16 0.08 0.04 -0.04 2.03 1.94 2dllA15 PRO 76 HD2 -0.41 -0.06 -0.30 -0.04 3.68 2.87 2dllA15 PRO 76 HD3 -0.30 0.16 0.10 -0.04 3.65 3.58 2dllA15 THR 77 H -0.51 0.46 -0.57 -0.55 8.28 7.12 2dllA15 THR 77 HA -0.12 0.11 0.57 -0.75 4.39 4.20 2dllA15 THR 77 HB -0.43 0.06 0.13 -0.04 4.32 4.03 2dllA15 THR 77 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.11 2dllA15 TRP 78 H -0.63 0.26 0.06 -0.55 7.97 7.12 2dllA15 TRP 78 HA 0.02 0.06 0.42 -0.75 4.62 4.37 2dllA15 TRP 78 HB2 -0.10 0.03 0.11 -0.04 3.23 3.24 2dllA15 TRP 78 HB3 0.11 0.02 -0.18 -0.04 3.23 3.14 2dllA15 TRP 78 HD1 -0.16 0.00 -0.09 -0.04 7.22 6.93 2dllA15 TRP 78 HE1 -0.73 0.02 -0.06 -0.04 10.20 9.39 2dllA15 TRP 78 HE3 -0.01 0.03 0.02 -0.04 7.59 7.59 2dllA15 TRP 78 HZ2 -0.21 0.03 -0.04 -0.04 7.44 7.18 2dllA15 TRP 78 HZ3 0.01 0.03 -0.05 -0.04 7.13 7.07 2dllA15 TRP 78 HH2 0.02 0.06 -0.09 -0.04 7.19 7.14 2dllA15 LYS 79 H -0.19 0.67 0.03 -0.55 8.42 8.38 2dllA15 LYS 79 HA -0.48 0.02 0.38 -0.75 4.32 3.48 2dllA15 LYS 79 HB2 -0.35 0.01 0.02 -0.04 1.87 1.51 2dllA15 LYS 79 HB3 -0.53 0.03 -0.06 -0.04 1.79 1.19 2dllA15 LYS 79 HG2 -1.71 0.03 0.02 -0.04 1.46 -0.25 2dllA15 LYS 79 HG3 -0.69 -0.02 0.03 -0.04 1.46 0.74 2dllA15 LYS 79 HD2 -0.35 -0.04 -0.10 -0.04 1.69 1.15 2dllA15 LYS 79 HD3 -0.52 0.06 -0.06 -0.04 1.68 1.13 2dllA15 LYS 79 HE2 -0.32 0.08 0.00 -0.04 2.99 2.72 2dllA15 LYS 79 HE3 -0.29 -0.15 -0.05 -0.04 2.99 2.46 2dllA15 THR 80 H -0.12 0.31 -0.30 -0.55 8.28 7.62 2dllA15 THR 80 HA 0.01 0.01 0.34 -0.75 4.39 3.98 2dllA15 THR 80 HB -0.02 0.08 0.14 -0.04 4.32 4.48 2dllA15 THR 80 HG23 0.02 -0.03 -0.01 -0.04 1.22 1.16 2dllA15 ARG 81 H 0.07 0.44 -0.39 -0.55 8.46 8.02 2dllA15 ARG 81 HA 0.12 0.00 0.41 -0.75 4.34 4.11 2dllA15 ARG 81 HB2 0.24 0.10 0.29 -0.04 1.90 2.50 2dllA15 ARG 81 HB3 0.29 -0.07 0.00 -0.04 1.80 1.99 2dllA15 ARG 81 HG2 0.08 0.07 0.08 -0.04 1.67 1.87 2dllA15 ARG 81 HG3 0.13 -0.10 -0.04 -0.04 1.67 1.62 2dllA15 ARG 81 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.18 2dllA15 ARG 81 HD3 0.10 -0.02 -0.01 -0.04 3.22 3.24 2dllA15 LEU 82 H 0.22 0.67 0.06 -0.55 8.37 8.77 2dllA15 LEU 82 HA -0.20 -0.02 0.40 -0.75 4.35 3.77 2dllA15 LEU 82 HB2 0.11 0.06 0.15 -0.04 1.64 1.92 2dllA15 LEU 82 HB3 0.16 0.01 0.16 -0.04 1.64 1.93 2dllA15 LEU 82 HG -0.17 -0.02 -0.18 -0.04 1.64 1.22 2dllA15 LEU 82 HD13 -1.17 -0.02 -0.02 -0.04 0.93 -0.31 2dllA15 LEU 82 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 2dllA15 ARG 83 H 0.10 0.56 0.00 -0.55 8.46 8.57 2dllA15 ARG 83 HA 0.32 -0.03 0.28 -0.75 4.34 4.16 2dllA15 ARG 83 HB2 0.62 -0.06 0.00 -0.04 1.90 2.42 2dllA15 ARG 83 HB3 0.17 0.06 0.08 -0.04 1.80 2.08 2dllA15 ARG 83 HG2 0.09 0.09 0.18 -0.04 1.67 1.99 2dllA15 ARG 83 HG3 0.15 0.05 -0.17 -0.04 1.67 1.65 2dllA15 ARG 83 HD2 0.10 -0.04 -0.17 -0.04 3.22 3.07 2dllA15 ARG 83 HD3 0.09 -0.04 -0.02 -0.04 3.22 3.22 2dllA15 CYS 84 H 0.10 0.42 -0.65 -0.55 8.50 7.82 2dllA15 CYS 84 HA 0.08 -0.02 0.44 -0.75 4.58 4.32 2dllA15 CYS 84 HB2 0.09 0.32 0.28 -0.04 2.97 3.62 2dllA15 CYS 84 HB3 0.07 -0.11 0.03 -0.04 2.97 2.92 2dllA15 ALA 85 H 0.05 0.56 0.12 -0.55 8.40 8.58 2dllA15 ALA 85 HA 0.01 -0.03 0.43 -0.75 4.34 4.00 2dllA15 ALA 85 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 2dllA15 LEU 86 H -0.09 0.70 -0.25 -0.55 8.37 8.19 2dllA15 LEU 86 HA -0.27 -0.04 0.28 -0.75 4.35 3.56 2dllA15 LEU 86 HB2 -0.12 -0.03 -0.09 -0.04 1.64 1.36 2dllA15 LEU 86 HB3 -0.10 0.15 -0.02 -0.04 1.64 1.63 2dllA15 LEU 86 HG -0.72 0.02 -0.16 -0.04 1.64 0.74 2dllA15 LEU 86 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 2dllA15 LEU 86 HD23 -0.52 -0.01 -0.12 -0.04 0.89 0.20 2dllA15 ASN 87 H 0.02 0.39 -0.30 -0.55 8.53 8.09 2dllA15 ASN 87 HA 0.17 0.08 0.52 -0.75 4.76 4.76 2dllA15 ASN 87 HB2 0.10 0.01 0.08 -0.04 2.88 3.03 2dllA15 ASN 87 HB3 0.07 0.04 0.12 -0.04 2.79 2.97 2dllA15 ASN 87 HD21 0.10 -0.01 -0.02 -0.04 7.03 7.05 2dllA15 ASN 87 HD22 0.05 -0.05 -0.01 -0.04 7.74 7.69 2dllA15 LYS 88 H 0.03 0.69 0.10 -0.55 8.42 8.69 2dllA15 LYS 88 HA 0.04 -0.02 0.35 -0.75 4.32 3.93 2dllA15 LYS 88 HB2 0.02 -0.01 0.15 -0.04 1.87 1.99 2dllA15 LYS 88 HB3 0.03 -0.09 0.03 -0.04 1.79 1.71 2dllA15 LYS 88 HG2 0.04 0.21 0.10 -0.04 1.46 1.77 2dllA15 LYS 88 HG3 0.04 -0.09 -0.08 -0.04 1.46 1.29 2dllA15 LYS 88 HD2 0.04 0.01 0.04 -0.04 1.69 1.74 2dllA15 LYS 88 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 2dllA15 LYS 88 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 2dllA15 LYS 88 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 2dllA15 SER 89 H -0.03 0.59 -0.32 -0.55 8.46 8.15 2dllA15 SER 89 HA 0.00 -0.14 0.40 -0.75 4.49 4.00 2dllA15 SER 89 HB2 -0.16 -0.14 -0.03 -0.04 3.95 3.58 2dllA15 SER 89 HB3 -0.25 -0.11 0.08 -0.04 3.93 3.61 2dllA15 ASN 90 H 0.06 0.08 0.35 -0.55 8.53 8.48 2dllA15 ASN 90 HA 0.09 0.19 0.51 -0.75 4.76 4.79 2dllA15 ASN 90 HB2 0.07 -0.07 0.14 -0.04 2.88 2.98 2dllA15 ASN 90 HB3 0.06 -0.02 0.13 -0.04 2.79 2.92 2dllA15 ASN 90 HD21 0.04 -0.04 0.08 -0.04 7.03 7.08 2dllA15 ASN 90 HD22 0.04 -0.03 0.08 -0.04 7.74 7.78 2dllA15 ASP 91 H 0.15 -0.03 -0.22 -0.55 8.40 7.76 2dllA15 ASP 91 HA 0.14 0.16 0.51 -0.75 4.63 4.69 2dllA15 ASP 91 HB2 0.25 0.16 0.20 -0.04 2.71 3.27 2dllA15 ASP 91 HB3 0.14 -0.03 0.07 -0.04 2.70 2.84 2dllA15 PHE 92 H 0.30 0.40 -0.87 -0.55 8.34 7.62 2dllA15 PHE 92 HA 0.12 0.02 1.07 -0.75 4.62 5.07 2dllA15 PHE 92 HB2 0.09 0.18 0.07 -0.04 3.15 3.45 2dllA15 PHE 92 HB3 0.17 0.02 -0.04 -0.04 3.06 3.17 2dllA15 PHE 92 HD2 0.07 -0.04 -0.46 -0.04 7.28 6.81 2dllA15 PHE 92 HE2 0.17 -0.05 -0.09 -0.04 7.38 7.37 2dllA15 PHE 92 HZ 0.12 0.05 -0.05 -0.04 7.32 7.41 2dllA15 GLU 93 H 0.05 0.60 0.36 -0.55 8.60 9.07 2dllA15 GLU 93 HA 0.05 0.23 1.02 -0.75 4.29 4.84 2dllA15 GLU 93 HB2 -0.00 0.06 -0.00 -0.04 2.09 2.11 2dllA15 GLU 93 HB3 -0.06 -0.16 0.05 -0.04 1.99 1.77 2dllA15 GLU 93 HG2 -0.06 -0.04 0.08 -0.04 2.34 2.28 2dllA15 GLU 93 HG3 -0.01 0.06 0.02 -0.04 2.34 2.37 2dllA15 GLU 94 H -0.13 0.21 0.17 -0.55 8.60 8.30 2dllA15 GLU 94 HA -1.66 0.15 0.88 -0.75 4.29 2.92 2dllA15 GLU 94 HB2 -0.59 0.07 0.00 -0.04 2.09 1.53 2dllA15 GLU 94 HB3 -0.22 0.02 0.18 -0.04 1.99 1.93 2dllA15 GLU 94 HG2 -0.25 -0.08 -0.06 -0.04 2.34 1.91 2dllA15 GLU 94 HG3 -0.52 0.04 -0.37 -0.04 2.34 1.45 2dllA15 LEU 95 H -0.62 0.65 0.43 -0.55 8.37 8.28 2dllA15 LEU 95 HA -0.20 0.07 0.85 -0.75 4.35 4.32 2dllA15 LEU 95 HB2 -0.17 0.02 0.01 -0.04 1.64 1.45 2dllA15 LEU 95 HB3 -0.12 -0.08 -0.03 -0.04 1.64 1.37 2dllA15 LEU 95 HG -0.22 -0.01 -0.22 -0.04 1.64 1.15 2dllA15 LEU 95 HD13 -0.09 0.01 -0.27 -0.04 0.93 0.53 2dllA15 LEU 95 HD23 -0.12 0.01 -0.29 -0.04 0.89 0.45 2dllA15 VAL 96 H -0.17 0.25 0.18 -0.55 8.24 7.96 2dllA15 VAL 96 HA -0.17 0.15 0.73 -0.75 4.13 4.08 2dllA15 VAL 96 HB -0.11 0.04 0.01 -0.04 2.12 2.02 2dllA15 VAL 96 HG13 -0.14 0.02 0.02 -0.04 0.97 0.83 2dllA15 VAL 96 HG23 -0.15 0.02 0.03 -0.04 0.95 0.81 2dllA15 GLU 97 H -0.10 0.07 0.11 -0.55 8.60 8.14 2dllA15 GLU 97 HA -0.06 0.09 0.35 -0.75 4.29 3.91 2dllA15 GLU 97 HB2 -0.05 -0.01 -0.02 -0.04 2.09 1.97 2dllA15 GLU 97 HB3 -0.04 0.06 0.07 -0.04 1.99 2.03 2dllA15 GLU 97 HG2 -0.06 0.03 0.10 -0.04 2.34 2.37 2dllA15 GLU 97 HG3 -0.07 -0.08 0.14 -0.04 2.34 2.28 2dllA15 ARG 98 H -0.08 -0.07 -0.69 -0.55 8.46 7.07 2dllA15 ARG 98 HA -0.02 0.16 0.65 -0.75 4.34 4.37 2dllA15 ARG 98 HB2 -0.02 0.03 -0.10 -0.04 1.90 1.78 2dllA15 ARG 98 HB3 0.03 0.01 0.00 -0.04 1.80 1.81 2dllA15 ARG 98 HG2 -0.02 0.03 -0.17 -0.04 1.67 1.46 2dllA15 ARG 98 HG3 -0.05 -0.09 -0.11 -0.04 1.67 1.37 2dllA15 ARG 98 HD2 -0.03 -0.02 -0.10 -0.04 3.22 3.03 2dllA15 ARG 98 HD3 0.01 0.03 -0.08 -0.04 3.22 3.14 2dllA15 SER 99 H -0.11 -0.03 -0.22 -0.55 8.46 7.56 2dllA15 SER 99 HA -0.20 -0.04 0.54 -0.75 4.49 4.03 2dllA15 SER 99 HB2 -0.16 0.10 0.39 -0.04 3.95 4.24 2dllA15 SER 99 HB3 -0.20 -0.04 0.09 -0.04 3.93 3.74 2dllA15 GLN 100 H -0.76 0.39 0.32 -0.55 8.47 7.87 2dllA15 GLN 100 HA -0.21 0.11 1.00 -0.75 4.36 4.51 2dllA15 GLN 100 HB2 -0.78 0.03 0.20 -0.04 2.15 1.56 2dllA15 GLN 100 HB3 -0.18 -0.11 0.02 -0.04 2.02 1.70 2dllA15 GLN 100 HG2 -0.17 0.33 -0.39 -0.04 2.40 2.14 2dllA15 GLN 100 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.29 2dllA15 GLN 100 HE21 -0.09 0.32 -0.13 -0.04 6.97 7.02 2dllA15 GLN 100 HE22 -0.05 -0.08 -0.01 -0.04 7.69 7.51 2dllA15 LEU 101 H -0.13 0.18 0.14 -0.55 8.37 8.02 2dllA15 LEU 101 HA -0.05 0.13 0.99 -0.75 4.35 4.67 2dllA15 LEU 101 HB2 -0.05 0.03 0.00 -0.04 1.64 1.58 2dllA15 LEU 101 HB3 0.00 0.03 0.08 -0.04 1.64 1.72 2dllA15 LEU 101 HG -0.14 -0.04 -0.33 -0.04 1.64 1.08 2dllA15 LEU 101 HD13 -0.11 0.02 -0.07 -0.04 0.93 0.72 2dllA15 LEU 101 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.71 2dllA15 ASP 102 H -0.06 0.01 0.08 -0.55 8.40 7.88 2dllA15 ASP 102 HA -0.01 0.20 0.60 -0.75 4.63 4.66 2dllA15 ASP 102 HB2 -0.03 -0.04 0.10 -0.04 2.71 2.70 2dllA15 ASP 102 HB3 -0.02 0.02 0.05 -0.04 2.70 2.71 2dllA15 ILE 103 H -0.02 0.04 -0.83 -0.55 8.25 6.89 2dllA15 ILE 103 HA 0.01 0.19 0.79 -0.75 4.18 4.42 2dllA15 ILE 103 HB 0.05 -0.05 -0.02 -0.04 1.89 1.82 2dllA15 ILE 103 HG12 -0.06 -0.12 -0.39 -0.04 1.49 0.88 2dllA15 ILE 103 HG13 0.06 -0.04 -0.68 -0.04 1.21 0.51 2dllA15 ILE 103 HG23 -0.00 -0.00 -0.20 -0.04 0.93 0.69 2dllA15 ILE 103 HD13 0.16 0.01 -0.03 -0.04 0.88 0.98 2dllA15 SER 104 H 0.03 0.13 0.05 -0.55 8.46 8.12 2dllA15 SER 104 HA 0.02 0.05 0.29 -0.75 4.49 4.09 2dllA15 SER 104 HB2 0.02 0.01 0.12 -0.04 3.95 4.05 2dllA15 SER 104 HB3 0.03 -0.04 0.07 -0.04 3.93 3.95 2dllA15 ASP 105 H 0.07 0.01 -0.41 -0.55 8.40 7.52 2dllA15 ASP 105 HA 0.07 0.19 0.95 -0.75 4.63 5.09 2dllA15 ASP 105 HB2 0.06 -0.04 -0.05 -0.04 2.71 2.63 2dllA15 ASP 105 HB3 0.11 -0.04 0.09 -0.04 2.70 2.81 2dllA15 PRO 106 HA -0.00 0.32 0.66 -0.51 4.44 4.90 2dllA15 PRO 106 HB2 0.16 -0.06 -0.03 -0.04 2.28 2.31 2dllA15 PRO 106 HB3 0.07 0.14 0.21 -0.04 2.02 2.40 2dllA15 PRO 106 HG2 0.18 -0.15 -0.03 -0.04 2.03 1.99 2dllA15 PRO 106 HG3 0.14 0.05 0.04 -0.04 2.03 2.22 2dllA15 PRO 106 HD2 0.09 -0.02 0.27 -0.04 3.68 3.98 2dllA15 PRO 106 HD3 0.07 0.41 0.03 -0.04 3.65 4.12 2dllA15 TYR 107 H -0.20 0.60 0.33 -0.55 8.29 8.47 2dllA15 TYR 107 HA 0.22 -0.09 0.76 -0.75 4.56 4.69 2dllA15 TYR 107 HB2 0.09 0.01 -0.37 -0.04 3.06 2.76 2dllA15 TYR 107 HB3 0.09 0.09 -0.38 -0.04 2.98 2.74 2dllA15 TYR 107 HD2 0.03 0.10 -0.35 -0.04 7.15 6.89 2dllA15 TYR 107 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 2dllA15 LYS 108 H 0.30 0.70 0.33 -0.55 8.42 9.20 2dllA15 LYS 108 HA -0.07 0.10 1.04 -0.75 4.32 4.63 2dllA15 LYS 108 HB2 -0.03 0.01 0.08 -0.04 1.87 1.89 2dllA15 LYS 108 HB3 -0.08 0.05 -0.01 -0.04 1.79 1.71 2dllA15 LYS 108 HG2 -0.34 0.02 -0.17 -0.04 1.46 0.92 2dllA15 LYS 108 HG3 -0.51 -0.02 -0.10 -0.04 1.46 0.79 2dllA15 LYS 108 HD2 -2.04 0.01 -0.06 -0.04 1.69 -0.44 2dllA15 LYS 108 HD3 -0.52 0.02 -0.06 -0.04 1.68 1.08 2dllA15 LYS 108 HE2 -0.78 -0.02 -0.08 -0.04 2.99 2.07 2dllA15 LYS 108 HE3 -0.83 0.01 -0.06 -0.04 2.99 2.07 2dllA15 VAL 109 H -0.04 0.21 0.25 -0.55 8.24 8.11 2dllA15 VAL 109 HA -0.02 0.33 1.07 -0.75 4.13 4.75 2dllA15 VAL 109 HB -0.06 0.02 0.11 -0.04 2.12 2.15 2dllA15 VAL 109 HG13 -0.07 0.00 -0.11 -0.04 0.97 0.75 2dllA15 VAL 109 HG23 0.20 -0.02 -0.24 -0.04 0.95 0.85 2dllA15 TYR 110 H -0.35 0.50 0.40 -0.55 8.29 8.28 2dllA15 TYR 110 HA -0.19 0.03 1.13 -0.75 4.56 4.77 2dllA15 TYR 110 HB2 -0.50 -0.04 0.02 -0.04 3.06 2.50 2dllA15 TYR 110 HB3 -0.22 0.06 -0.00 -0.04 2.98 2.77 2dllA15 TYR 110 HD2 -0.04 0.01 -0.47 -0.04 7.15 6.61 2dllA15 TYR 110 HE2 -0.11 0.03 -0.23 -0.04 6.85 6.50 2dllA15 ARG 111 H -0.10 0.73 0.32 -0.55 8.46 8.85 2dllA15 ARG 111 HA -0.08 0.20 1.04 -0.75 4.34 4.74 2dllA15 ARG 111 HB2 -0.07 -0.05 -0.09 -0.04 1.90 1.65 2dllA15 ARG 111 HB3 -0.08 -0.04 0.05 -0.04 1.80 1.69 2dllA15 ARG 111 HG2 -0.04 0.14 -0.57 -0.04 1.67 1.16 2dllA15 ARG 111 HG3 -0.02 -0.04 -0.12 -0.04 1.67 1.45 2dllA15 ARG 111 HD2 -0.03 -0.05 -0.10 -0.04 3.22 3.00 2dllA15 ARG 111 HD3 -0.03 -0.03 -0.12 -0.04 3.22 2.99 2dllA15 ILE 112 H 0.00 0.42 0.21 -0.55 8.25 8.33 2dllA15 ILE 112 HA -0.56 0.06 0.64 -0.75 4.18 3.56 2dllA15 ILE 112 HB 0.04 -0.03 0.27 -0.04 1.89 2.13 2dllA15 ILE 112 HG12 -0.30 -0.03 0.02 -0.04 1.49 1.13 2dllA15 ILE 112 HG13 0.28 0.06 0.10 -0.04 1.21 1.61 2dllA15 ILE 112 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.72 2dllA15 ILE 112 HD13 0.43 -0.01 0.03 -0.04 0.88 1.30 2dllA15 VAL 113 H -0.10 0.33 0.40 -0.55 8.24 8.33 2dllA15 VAL 113 HA 0.00 0.01 0.55 -0.75 4.13 3.94 2dllA15 VAL 113 HB 0.08 -0.05 -0.07 -0.04 2.12 2.04 2dllA15 VAL 113 HG13 0.03 0.01 -0.04 -0.04 0.97 0.93 2dllA15 VAL 113 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.74 2dllA15 PRO 114 HA 0.05 0.05 0.39 -0.51 4.44 4.42 2dllA15 PRO 114 HB2 0.02 0.10 0.09 -0.04 2.28 2.45 2dllA15 PRO 114 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 2dllA15 PRO 114 HG2 0.02 0.02 -0.04 -0.04 2.03 1.99 2dllA15 PRO 114 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 2dllA15 PRO 114 HD2 0.01 0.02 0.20 -0.04 3.68 3.87 2dllA15 PRO 114 HD3 0.01 0.24 0.27 -0.04 3.65 4.13 2dllA15 GLU 115 H 0.04 0.08 0.14 -0.55 8.60 8.31 2dllA15 GLU 115 HA 0.05 0.16 0.71 -0.75 4.29 4.45 2dllA15 GLU 115 HB2 0.04 -0.02 0.11 -0.04 2.09 2.18 2dllA15 GLU 115 HB3 0.05 0.03 0.09 -0.04 1.99 2.12 2dllA15 GLU 115 HG2 0.03 -0.06 0.10 -0.04 2.34 2.38 2dllA15 GLU 115 HG3 0.03 0.04 -0.16 -0.04 2.34 2.21 2dllA15 SER 116 H 0.03 0.13 0.15 -0.55 8.46 8.23 2dllA15 SER 116 HA 0.02 0.05 0.34 -0.75 4.49 4.15 2dllA15 SER 116 HB2 0.02 0.01 0.16 -0.04 3.95 4.09 2dllA15 SER 116 HB3 0.02 -0.06 -0.06 -0.04 3.93 3.80 2dllA15 GLY 117 H 0.03 0.00 -0.30 -0.55 8.43 7.62 2dllA15 GLY 117 HA2 0.02 0.14 0.33 -0.51 4.01 3.99 2dllA15 GLY 117 HA3 0.02 0.01 0.21 -0.51 4.01 3.74 2dllA15 PRO 118 HA 0.01 0.13 0.33 -0.51 4.44 4.40 2dllA15 PRO 118 HB2 0.01 -0.02 0.07 -0.04 2.28 2.30 2dllA15 PRO 118 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2dllA15 PRO 118 HG2 0.01 0.01 -0.04 -0.04 2.03 1.97 2dllA15 PRO 118 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2dllA15 PRO 118 HD2 0.01 0.08 0.15 -0.04 3.68 3.88 2dllA15 PRO 118 HD3 0.01 0.17 0.16 -0.04 3.65 3.95 2dllA15 SER 119 H 0.02 -0.02 -0.99 -0.55 8.46 6.91 2dllA15 SER 119 HA 0.01 -0.04 0.38 -0.75 4.49 4.09 2dllA15 SER 119 HB2 0.02 -0.00 -0.00 -0.04 3.95 3.92 2dllA15 SER 119 HB3 0.02 0.05 -0.03 -0.04 3.93 3.93 2dllA15 SER 120 H 0.01 0.08 0.20 -0.55 8.46 8.20 2dllA15 SER 120 HA 0.01 0.15 0.52 -0.75 4.49 4.41 2dllA15 SER 120 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 2dllA15 SER 120 HB3 0.01 0.05 0.12 -0.04 3.93 4.07 2dllA15 GLY 121 H 0.01 0.11 -0.03 -0.55 8.43 7.98 2dllA15 GLY 121 HA2 0.02 0.08 0.07 -0.51 4.01 3.67 2dllA15 GLY 121 HA3 0.01 0.25 0.61 -0.51 4.01 4.37