============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 18 1.040 -9.541 5.076 -6.207 -99.200 -91.000 TRP6 18 1.020 -9.802 2.799 -5.651 -99.200 -91.000 PHE 19 1.000 -4.924 -1.077 -5.613 -99.200 -91.000 PHE 20 1.000 -1.443 6.164 -4.257 -99.200 -91.000 TYR 34 0.840 2.976 16.184 -3.601 -99.200 -91.000 PHE 42 1.000 -10.882 9.024 -2.454 -99.200 -91.000 PHE 54 1.000 -7.082 -4.517 -0.850 -99.200 -91.000 HIS 66 0.900 -2.965 5.608 8.772 -99.200 -91.000 TYR 67 0.840 -11.216 6.566 8.142 -99.200 -91.000 PHE 77 1.000 -12.234 -5.808 -1.090 -99.200 -91.000 PHE 78 1.000 -17.199 -4.941 7.083 -99.200 -91.000 PHE 85 1.000 -19.019 0.585 -0.009 -99.200 -91.000 PHE 91 1.000 -13.946 1.656 1.018 -99.200 -91.000 TYR 94 0.840 -22.704 4.383 0.051 -99.200 -91.000 TYR 95 0.840 -17.502 5.057 2.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlyA4 GLY 1 HA2 -0.01 -0.09 0.21 -0.51 4.01 3.60 2dlyA4 GLY 1 HA3 -0.01 -0.05 0.15 -0.51 4.01 3.59 2dlyA4 SER 2 H -0.01 0.04 0.13 -0.55 8.46 8.08 2dlyA4 SER 2 HA -0.01 0.23 0.93 -0.75 4.49 4.89 2dlyA4 SER 2 HB2 -0.01 0.04 0.08 -0.04 3.95 4.02 2dlyA4 SER 2 HB3 -0.01 0.02 0.00 -0.04 3.93 3.90 2dlyA4 SER 3 H -0.02 0.20 0.21 -0.55 8.46 8.30 2dlyA4 SER 3 HA -0.03 0.27 1.03 -0.75 4.49 5.02 2dlyA4 SER 3 HB2 -0.03 -0.01 0.08 -0.04 3.95 3.95 2dlyA4 SER 3 HB3 -0.03 -0.07 -0.06 -0.04 3.93 3.72 2dlyA4 GLY 4 H -0.03 0.20 0.14 -0.55 8.43 8.19 2dlyA4 GLY 4 HA2 -0.02 0.07 0.39 -0.51 4.01 3.94 2dlyA4 GLY 4 HA3 -0.02 -0.03 0.44 -0.51 4.01 3.88 2dlyA4 SER 5 H -0.02 0.15 0.12 -0.55 8.46 8.17 2dlyA4 SER 5 HA 0.00 0.22 0.93 -0.75 4.49 4.89 2dlyA4 SER 5 HB2 0.00 -0.02 0.09 -0.04 3.95 3.99 2dlyA4 SER 5 HB3 0.02 -0.06 -0.06 -0.04 3.93 3.78 2dlyA4 SER 6 H 0.01 0.20 0.12 -0.55 8.46 8.25 2dlyA4 SER 6 HA 0.03 0.02 0.35 -0.75 4.49 4.14 2dlyA4 SER 6 HB2 0.01 0.03 0.13 -0.04 3.95 4.08 2dlyA4 SER 6 HB3 0.03 -0.01 0.16 -0.04 3.93 4.07 2dlyA4 GLY 7 H 0.05 0.04 -0.13 -0.55 8.43 7.85 2dlyA4 GLY 7 HA2 0.09 -0.05 0.25 -0.51 4.01 3.78 2dlyA4 GLY 7 HA3 0.13 0.27 0.79 -0.51 4.01 4.70 2dlyA4 ALA 8 H 0.09 0.01 0.12 -0.55 8.40 8.07 2dlyA4 ALA 8 HA 0.04 0.26 0.88 -0.75 4.34 4.77 2dlyA4 ALA 8 HB3 0.04 0.01 0.01 -0.04 1.41 1.44 2dlyA4 GLU 9 H 0.08 0.02 0.14 -0.55 8.60 8.30 2dlyA4 GLU 9 HA 0.05 0.10 0.38 -0.75 4.29 4.07 2dlyA4 GLU 9 HB2 0.10 0.00 0.17 -0.04 2.09 2.32 2dlyA4 GLU 9 HB3 0.13 -0.05 0.11 -0.04 1.99 2.14 2dlyA4 GLU 9 HG2 0.06 0.03 0.08 -0.04 2.34 2.46 2dlyA4 GLU 9 HG3 0.08 0.05 0.04 -0.04 2.34 2.47 2dlyA4 ASP 10 H 0.09 0.06 -0.15 -0.55 8.40 7.85 2dlyA4 ASP 10 HA 0.02 0.17 0.93 -0.75 4.63 5.00 2dlyA4 ASP 10 HB2 0.01 0.03 0.06 -0.04 2.71 2.77 2dlyA4 ASP 10 HB3 -0.07 -0.10 -0.05 -0.04 2.70 2.44 2dlyA4 ARG 11 H -0.00 0.06 0.12 -0.55 8.46 8.09 2dlyA4 ARG 11 HA 0.03 0.31 0.85 -0.75 4.34 4.77 2dlyA4 ARG 11 HB2 0.01 -0.04 0.08 -0.04 1.90 1.91 2dlyA4 ARG 11 HB3 0.01 0.04 -0.06 -0.04 1.80 1.75 2dlyA4 ARG 11 HG2 0.03 0.06 -0.46 -0.04 1.67 1.26 2dlyA4 ARG 11 HG3 0.02 0.02 -0.07 -0.04 1.67 1.60 2dlyA4 ARG 11 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.12 2dlyA4 ARG 11 HD3 0.04 0.02 -0.04 -0.04 3.22 3.20 2dlyA4 SER 12 H -0.02 0.11 0.16 -0.55 8.46 8.18 2dlyA4 SER 12 HA -0.03 0.15 0.37 -0.75 4.49 4.22 2dlyA4 SER 12 HB2 -0.03 0.08 0.09 -0.04 3.95 4.05 2dlyA4 SER 12 HB3 -0.02 0.05 0.16 -0.04 3.93 4.07 2dlyA4 LEU 13 H -0.09 -0.03 -0.61 -0.55 8.37 7.09 2dlyA4 LEU 13 HA -0.25 0.01 0.26 -0.75 4.35 3.62 2dlyA4 LEU 13 HB2 -0.25 -0.12 -0.09 -0.04 1.64 1.14 2dlyA4 LEU 13 HB3 -0.54 0.17 -0.21 -0.04 1.64 1.02 2dlyA4 LEU 13 HG -0.31 -0.08 -0.01 -0.04 1.64 1.19 2dlyA4 LEU 13 HD13 -0.60 -0.02 -0.05 -0.04 0.93 0.22 2dlyA4 LEU 13 HD23 -1.29 0.03 -0.08 -0.04 0.89 -0.50 2dlyA4 GLN 14 H -0.04 0.54 -0.57 -0.55 8.47 7.85 2dlyA4 GLN 14 HA 0.21 0.02 0.29 -0.75 4.36 4.12 2dlyA4 GLN 14 HB2 -0.00 -0.00 0.02 -0.04 2.15 2.13 2dlyA4 GLN 14 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 2dlyA4 GLN 14 HG2 -0.03 0.02 0.01 -0.04 2.40 2.37 2dlyA4 GLN 14 HG3 -0.05 0.07 -0.25 -0.04 2.39 2.12 2dlyA4 GLN 14 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.82 2dlyA4 GLN 14 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.55 2dlyA4 ALA 15 H -0.09 0.54 -0.25 -0.55 8.40 8.05 2dlyA4 ALA 15 HA -0.11 0.03 0.36 -0.75 4.34 3.87 2dlyA4 ALA 15 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 2dlyA4 GLU 16 H -0.28 0.25 -0.29 -0.55 8.60 7.73 2dlyA4 GLU 16 HA -0.35 0.00 0.39 -0.75 4.29 3.58 2dlyA4 GLU 16 HB2 -1.06 0.16 0.12 -0.04 2.09 1.27 2dlyA4 GLU 16 HB3 -2.17 -0.14 0.02 -0.04 1.99 -0.34 2dlyA4 GLU 16 HG2 -0.37 0.01 0.11 -0.04 2.34 2.04 2dlyA4 GLU 16 HG3 -0.48 -0.14 0.00 -0.04 2.34 1.68 2dlyA4 PRO 17 HA -0.29 0.19 0.48 -0.51 4.44 4.30 2dlyA4 PRO 17 HB2 -0.03 0.20 -0.00 -0.04 2.28 2.40 2dlyA4 PRO 17 HB3 -0.10 0.03 0.14 -0.04 2.02 2.06 2dlyA4 PRO 17 HG2 0.15 -0.09 0.17 -0.04 2.03 2.22 2dlyA4 PRO 17 HG3 0.03 0.06 0.12 -0.04 2.03 2.20 2dlyA4 PRO 17 HD2 -0.25 -0.03 0.26 -0.04 3.68 3.61 2dlyA4 PRO 17 HD3 -0.12 0.22 0.25 -0.04 3.65 3.95 2dlyA4 TRP 18 H -0.32 0.08 0.02 -0.55 7.97 7.20 2dlyA4 TRP 18 HA 0.21 0.14 0.51 -0.75 4.62 4.73 2dlyA4 TRP 18 HB2 0.17 -0.15 0.11 -0.04 3.23 3.32 2dlyA4 TRP 18 HB3 -0.26 0.05 0.20 -0.04 3.23 3.18 2dlyA4 TRP 18 HD1 0.04 0.07 0.08 -0.04 7.22 7.37 2dlyA4 TRP 18 HE1 0.07 0.01 0.01 -0.04 10.20 10.25 2dlyA4 TRP 18 HE3 0.19 -0.09 -0.28 -0.04 7.59 7.38 2dlyA4 TRP 18 HZ2 -0.04 -0.06 -0.11 -0.04 7.44 7.19 2dlyA4 TRP 18 HZ3 -0.19 -0.05 -0.11 -0.04 7.13 6.74 2dlyA4 TRP 18 HH2 -0.24 -0.24 -0.26 -0.04 7.19 6.41 2dlyA4 PHE 19 H -0.43 0.15 -1.11 -0.55 8.34 6.40 2dlyA4 PHE 19 HA 0.13 0.19 0.85 -0.75 4.62 5.04 2dlyA4 PHE 19 HB2 -1.02 -0.18 -0.06 -0.04 3.15 1.86 2dlyA4 PHE 19 HB3 -0.48 0.34 0.05 -0.04 3.06 2.93 2dlyA4 PHE 19 HD2 -0.04 0.10 -0.14 -0.04 7.28 7.16 2dlyA4 PHE 19 HE2 0.19 0.02 -0.12 -0.04 7.38 7.43 2dlyA4 PHE 19 HZ 0.23 0.05 -0.02 -0.04 7.32 7.54 2dlyA4 PHE 20 H -0.03 0.44 0.20 -0.55 8.34 8.40 2dlyA4 PHE 20 HA -0.24 0.27 0.81 -0.75 4.62 4.70 2dlyA4 PHE 20 HB2 -0.11 -0.04 -0.08 -0.04 3.15 2.89 2dlyA4 PHE 20 HB3 -0.12 -0.06 0.05 -0.04 3.06 2.88 2dlyA4 PHE 20 HD2 -0.05 -0.06 -0.39 -0.04 7.28 6.75 2dlyA4 PHE 20 HE2 -0.04 -0.07 -0.10 -0.04 7.38 7.13 2dlyA4 PHE 20 HZ -0.06 -0.03 -0.52 -0.04 7.32 6.67 2dlyA4 GLY 21 H -1.36 0.11 -0.13 -0.55 8.43 6.51 2dlyA4 GLY 21 HA2 -0.64 0.07 0.31 -0.51 4.01 3.25 2dlyA4 GLY 21 HA3 -0.27 0.04 0.36 -0.51 4.01 3.63 2dlyA4 ALA 22 H -0.10 0.15 0.14 -0.55 8.40 8.04 2dlyA4 ALA 22 HA -0.07 0.00 1.08 -0.75 4.34 4.60 2dlyA4 ALA 22 HB3 -0.06 -0.02 0.19 -0.04 1.41 1.48 2dlyA4 ILE 23 H -0.03 0.14 0.12 -0.55 8.25 7.93 2dlyA4 ILE 23 HA -0.02 0.23 0.91 -0.75 4.18 4.54 2dlyA4 ILE 23 HB -0.02 -0.14 0.08 -0.04 1.89 1.77 2dlyA4 ILE 23 HG12 -0.02 -0.01 -0.15 -0.04 1.49 1.28 2dlyA4 ILE 23 HG13 -0.03 0.01 -0.44 -0.04 1.21 0.71 2dlyA4 ILE 23 HG23 0.01 0.01 -0.27 -0.04 0.93 0.64 2dlyA4 ILE 23 HD13 -0.12 -0.01 -0.24 -0.04 0.88 0.46 2dlyA4 LYS 24 H -0.02 0.12 0.15 -0.55 8.42 8.12 2dlyA4 LYS 24 HA -0.01 0.27 0.78 -0.75 4.32 4.61 2dlyA4 LYS 24 HB2 -0.01 -0.19 0.09 -0.04 1.87 1.71 2dlyA4 LYS 24 HB3 -0.02 0.04 0.17 -0.04 1.79 1.94 2dlyA4 LYS 24 HG2 -0.02 0.08 -0.10 -0.04 1.46 1.39 2dlyA4 LYS 24 HG3 -0.01 0.04 0.10 -0.04 1.46 1.54 2dlyA4 LYS 24 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.64 2dlyA4 LYS 24 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 2dlyA4 LYS 24 HE2 -0.01 0.09 0.05 -0.04 2.99 3.08 2dlyA4 LYS 24 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 2dlyA4 ARG 25 H -0.02 0.22 0.15 -0.55 8.46 8.27 2dlyA4 ARG 25 HA 0.10 0.14 0.39 -0.75 4.34 4.21 2dlyA4 ARG 25 HB2 0.05 0.08 0.06 -0.04 1.90 2.05 2dlyA4 ARG 25 HB3 -0.10 0.04 0.12 -0.04 1.80 1.82 2dlyA4 ARG 25 HG2 -0.02 -0.20 0.07 -0.04 1.67 1.47 2dlyA4 ARG 25 HG3 -0.01 0.07 -0.18 -0.04 1.67 1.51 2dlyA4 ARG 25 HD2 -0.12 0.06 0.00 -0.04 3.22 3.12 2dlyA4 ARG 25 HD3 -0.11 -0.00 0.04 -0.04 3.22 3.11 2dlyA4 ALA 26 H -0.00 0.05 -0.17 -0.55 8.40 7.73 2dlyA4 ALA 26 HA 0.01 0.15 0.43 -0.75 4.34 4.17 2dlyA4 ALA 26 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 2dlyA4 ASP 27 H -0.01 -0.00 -0.25 -0.55 8.40 7.59 2dlyA4 ASP 27 HA -0.01 0.15 0.44 -0.75 4.63 4.46 2dlyA4 ASP 27 HB2 -0.01 -0.09 0.11 -0.04 2.71 2.67 2dlyA4 ASP 27 HB3 -0.03 0.05 0.00 -0.04 2.70 2.69 2dlyA4 ALA 28 H -0.03 0.38 -0.23 -0.55 8.40 7.97 2dlyA4 ALA 28 HA -0.22 0.14 0.40 -0.75 4.34 3.91 2dlyA4 ALA 28 HB3 -0.07 0.06 -0.05 -0.04 1.41 1.31 2dlyA4 GLU 29 H -0.00 0.60 -0.13 -0.55 8.60 8.52 2dlyA4 GLU 29 HA -0.03 0.01 0.34 -0.75 4.29 3.86 2dlyA4 GLU 29 HB2 0.03 0.12 0.19 -0.04 2.09 2.39 2dlyA4 GLU 29 HB3 0.02 -0.01 -0.03 -0.04 1.99 1.92 2dlyA4 GLU 29 HG2 0.01 -0.07 0.01 -0.04 2.34 2.25 2dlyA4 GLU 29 HG3 0.14 0.08 0.08 -0.04 2.34 2.59 2dlyA4 LYS 30 H -0.01 0.35 -0.43 -0.55 8.42 7.77 2dlyA4 LYS 30 HA 0.03 0.03 0.35 -0.75 4.32 3.98 2dlyA4 LYS 30 HB2 0.00 0.11 0.07 -0.04 1.87 2.01 2dlyA4 LYS 30 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.74 2dlyA4 LYS 30 HG2 0.02 -0.06 0.01 -0.04 1.46 1.39 2dlyA4 LYS 30 HG3 0.01 0.02 0.10 -0.04 1.46 1.55 2dlyA4 LYS 30 HD2 0.01 -0.13 -0.07 -0.04 1.69 1.45 2dlyA4 LYS 30 HD3 0.00 -0.02 -0.09 -0.04 1.68 1.53 2dlyA4 LYS 30 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2dlyA4 LYS 30 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2dlyA4 GLN 31 H -0.06 0.23 -0.54 -0.55 8.47 7.55 2dlyA4 GLN 31 HA -0.06 0.05 0.51 -0.75 4.36 4.12 2dlyA4 GLN 31 HB2 -0.27 0.08 0.09 -0.04 2.15 2.01 2dlyA4 GLN 31 HB3 -0.15 0.09 0.04 -0.04 2.02 1.96 2dlyA4 GLN 31 HG2 -0.07 0.05 0.05 -0.04 2.40 2.39 2dlyA4 GLN 31 HG3 -0.20 -0.05 0.00 -0.04 2.39 2.10 2dlyA4 GLN 31 HE21 0.08 0.02 -0.00 -0.04 6.97 7.02 2dlyA4 GLN 31 HE22 0.06 -0.18 0.07 -0.04 7.69 7.60 2dlyA4 LEU 32 H -0.05 0.39 -0.19 -0.55 8.37 7.97 2dlyA4 LEU 32 HA -0.00 0.06 0.44 -0.75 4.35 4.09 2dlyA4 LEU 32 HB2 -0.03 -0.01 0.03 -0.04 1.64 1.58 2dlyA4 LEU 32 HB3 -0.01 -0.07 -0.20 -0.04 1.64 1.32 2dlyA4 LEU 32 HG -0.11 0.13 -0.12 -0.04 1.64 1.49 2dlyA4 LEU 32 HD13 -0.07 0.00 -0.45 -0.04 0.93 0.37 2dlyA4 LEU 32 HD23 -0.02 0.04 -0.25 -0.04 0.89 0.61 2dlyA4 LEU 33 H 0.02 0.67 -0.01 -0.55 8.37 8.50 2dlyA4 LEU 33 HA 0.02 -0.04 0.24 -0.75 4.35 3.82 2dlyA4 LEU 33 HB2 0.04 0.03 -0.02 -0.04 1.64 1.65 2dlyA4 LEU 33 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 2dlyA4 LEU 33 HG 0.01 0.03 0.06 -0.04 1.64 1.70 2dlyA4 LEU 33 HD13 0.01 -0.06 -0.14 -0.04 0.93 0.71 2dlyA4 LEU 33 HD23 0.01 -0.05 0.00 -0.04 0.89 0.80 2dlyA4 TYR 34 H 0.16 0.01 -1.19 -0.55 8.29 6.72 2dlyA4 TYR 34 HA -0.00 -0.08 0.25 -0.75 4.56 3.97 2dlyA4 TYR 34 HB2 -0.00 0.21 0.01 -0.04 3.06 3.24 2dlyA4 TYR 34 HB3 0.01 -0.08 -0.10 -0.04 2.98 2.76 2dlyA4 TYR 34 HD2 0.01 0.03 -0.04 -0.04 7.15 7.10 2dlyA4 TYR 34 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.80 2dlyA4 SER 35 H -0.60 0.02 0.14 -0.55 8.46 7.48 2dlyA4 SER 35 HA -0.09 0.17 0.44 -0.75 4.49 4.26 2dlyA4 SER 35 HB2 -0.26 -0.01 0.16 -0.04 3.95 3.81 2dlyA4 SER 35 HB3 -0.26 -0.15 0.17 -0.04 3.93 3.65 2dlyA4 GLU 36 H -0.18 0.01 0.00 -0.55 8.60 7.89 2dlyA4 GLU 36 HA 0.04 -0.00 0.28 -0.75 4.29 3.85 2dlyA4 GLU 36 HB2 0.36 -0.01 -0.04 -0.04 2.09 2.36 2dlyA4 GLU 36 HB3 0.13 0.02 -0.01 -0.04 1.99 2.09 2dlyA4 GLU 36 HG2 0.11 -0.07 0.08 -0.04 2.34 2.41 2dlyA4 GLU 36 HG3 0.24 0.02 0.01 -0.04 2.34 2.57 2dlyA4 ASN 37 H 0.18 -0.06 -0.93 -0.55 8.53 7.17 2dlyA4 ASN 37 HA 0.07 -0.05 0.51 -0.75 4.76 4.54 2dlyA4 ASN 37 HB2 0.13 0.31 -0.01 -0.04 2.88 3.27 2dlyA4 ASN 37 HB3 0.06 -0.08 0.03 -0.04 2.79 2.76 2dlyA4 ASN 37 HD21 0.05 -0.12 -0.00 -0.04 7.03 6.91 2dlyA4 ASN 37 HD22 0.06 0.05 -0.04 -0.04 7.74 7.77 2dlyA4 GLN 38 H 0.05 0.09 0.18 -0.55 8.47 8.24 2dlyA4 GLN 38 HA 0.03 0.23 0.84 -0.75 4.36 4.71 2dlyA4 GLN 38 HB2 0.03 0.01 0.02 -0.04 2.15 2.18 2dlyA4 GLN 38 HB3 0.03 -0.08 0.09 -0.04 2.02 2.02 2dlyA4 GLN 38 HG2 0.02 -0.09 0.04 -0.04 2.40 2.33 2dlyA4 GLN 38 HG3 0.02 0.30 -0.35 -0.04 2.39 2.32 2dlyA4 GLN 38 HE21 0.01 0.05 -0.06 -0.04 6.97 6.93 2dlyA4 GLN 38 HE22 0.01 -0.06 -0.03 -0.04 7.69 7.57 2dlyA4 THR 39 H 0.03 0.13 0.13 -0.55 8.28 8.01 2dlyA4 THR 39 HA 0.03 -0.09 0.28 -0.75 4.39 3.87 2dlyA4 THR 39 HB 0.03 0.06 0.16 -0.04 4.32 4.53 2dlyA4 THR 39 HG23 0.02 0.05 0.04 -0.04 1.22 1.30 2dlyA4 GLY 40 H 0.06 0.52 0.31 -0.55 8.43 8.78 2dlyA4 GLY 40 HA2 0.09 0.00 0.35 -0.51 4.01 3.94 2dlyA4 GLY 40 HA3 0.10 0.16 0.98 -0.51 4.01 4.74 2dlyA4 ALA 41 H 0.08 0.58 0.11 -0.55 8.40 8.63 2dlyA4 ALA 41 HA 0.02 0.33 0.41 -0.75 4.34 4.35 2dlyA4 ALA 41 HB3 0.03 -0.03 0.08 -0.04 1.41 1.45 2dlyA4 PHE 42 H -0.29 0.33 0.40 -0.55 8.34 8.23 2dlyA4 PHE 42 HA 0.04 0.40 1.18 -0.75 4.62 5.49 2dlyA4 PHE 42 HB2 0.04 -0.09 -0.04 -0.04 3.15 3.03 2dlyA4 PHE 42 HB3 0.02 0.08 -0.03 -0.04 3.06 3.09 2dlyA4 PHE 42 HD2 0.00 0.12 -0.12 -0.04 7.28 7.24 2dlyA4 PHE 42 HE2 -0.28 -0.03 -0.36 -0.04 7.38 6.68 2dlyA4 PHE 42 HZ -0.05 0.04 -0.18 -0.04 7.32 7.08 2dlyA4 LEU 43 H 0.19 0.52 0.30 -0.55 8.37 8.83 2dlyA4 LEU 43 HA 0.37 0.10 0.87 -0.75 4.35 4.93 2dlyA4 LEU 43 HB2 -0.15 0.16 0.03 -0.04 1.64 1.64 2dlyA4 LEU 43 HB3 -0.12 -0.04 -0.26 -0.04 1.64 1.18 2dlyA4 LEU 43 HG -0.09 -0.04 0.12 -0.04 1.64 1.58 2dlyA4 LEU 43 HD13 -0.18 0.01 -0.32 -0.04 0.93 0.40 2dlyA4 LEU 43 HD23 -0.53 -0.01 -0.11 -0.04 0.89 0.21 2dlyA4 ILE 44 H 0.58 0.59 0.30 -0.55 8.25 9.18 2dlyA4 ILE 44 HA 0.21 0.35 1.11 -0.75 4.18 5.11 2dlyA4 ILE 44 HB 0.63 -0.02 0.06 -0.04 1.89 2.52 2dlyA4 ILE 44 HG12 -0.32 -0.05 -0.11 -0.04 1.49 0.97 2dlyA4 ILE 44 HG13 0.06 0.00 -0.13 -0.04 1.21 1.11 2dlyA4 ILE 44 HG23 0.22 -0.03 -0.08 -0.04 0.93 1.00 2dlyA4 ILE 44 HD13 0.08 -0.02 -0.15 -0.04 0.88 0.76 2dlyA4 ARG 45 H 0.22 0.41 0.39 -0.55 8.46 8.93 2dlyA4 ARG 45 HA 0.08 0.27 0.92 -0.75 4.34 4.86 2dlyA4 ARG 45 HB2 -0.00 -0.17 0.14 -0.04 1.90 1.83 2dlyA4 ARG 45 HB3 0.03 0.03 -0.20 -0.04 1.80 1.61 2dlyA4 ARG 45 HG2 0.09 -0.03 0.03 -0.04 1.67 1.72 2dlyA4 ARG 45 HG3 0.03 0.07 -0.28 -0.04 1.67 1.45 2dlyA4 ARG 45 HD2 0.01 0.20 -0.35 -0.04 3.22 3.03 2dlyA4 ARG 45 HD3 0.00 0.01 -0.22 -0.04 3.22 2.97 2dlyA4 GLU 46 H -0.04 0.56 0.48 -0.55 8.60 9.05 2dlyA4 GLU 46 HA -0.51 0.19 0.98 -0.75 4.29 4.19 2dlyA4 GLU 46 HB2 -0.11 -0.09 -0.03 -0.04 2.09 1.82 2dlyA4 GLU 46 HB3 -0.21 0.09 0.07 -0.04 1.99 1.89 2dlyA4 GLU 46 HG2 -0.86 0.03 0.03 -0.04 2.34 1.50 2dlyA4 GLU 46 HG3 0.10 -0.04 -0.12 -0.04 2.34 2.24 2dlyA4 SER 47 H -0.22 0.28 -0.08 -0.55 8.46 7.91 2dlyA4 SER 47 HA -0.04 -0.03 0.21 -0.75 4.49 3.88 2dlyA4 SER 47 HB2 -0.02 0.00 0.01 -0.04 3.95 3.89 2dlyA4 SER 47 HB3 -0.04 -0.07 -0.17 -0.04 3.93 3.61 2dlyA4 GLU 48 H -0.03 0.04 0.13 -0.55 8.60 8.19 2dlyA4 GLU 48 HA -0.04 0.19 0.77 -0.75 4.29 4.46 2dlyA4 GLU 48 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.09 2dlyA4 GLU 48 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 2dlyA4 GLU 48 HG2 -0.02 0.05 -0.29 -0.04 2.34 2.03 2dlyA4 GLU 48 HG3 -0.02 0.00 -0.05 -0.04 2.34 2.23 2dlyA4 SER 49 H -0.02 0.14 0.14 -0.55 8.46 8.17 2dlyA4 SER 49 HA -0.01 0.01 0.31 -0.75 4.49 4.05 2dlyA4 SER 49 HB2 -0.01 0.10 -0.23 -0.04 3.95 3.77 2dlyA4 SER 49 HB3 -0.01 0.01 0.21 -0.04 3.93 4.10 2dlyA4 GLN 50 H -0.03 0.15 -0.55 -0.55 8.47 7.49 2dlyA4 GLN 50 HA -0.01 0.02 0.37 -0.75 4.36 3.99 2dlyA4 GLN 50 HB2 -0.01 0.21 -0.43 -0.04 2.15 1.89 2dlyA4 GLN 50 HB3 -0.02 -0.09 -0.26 -0.04 2.02 1.60 2dlyA4 GLN 50 HG2 0.01 -0.05 -0.06 -0.04 2.40 2.26 2dlyA4 GLN 50 HG3 0.00 -0.09 0.05 -0.04 2.39 2.31 2dlyA4 GLN 50 HE21 0.01 -0.02 0.05 -0.04 6.97 6.97 2dlyA4 GLN 50 HE22 0.01 -0.00 0.05 -0.04 7.69 7.70 2dlyA4 LYS 51 H -0.01 0.22 0.10 -0.55 8.42 8.18 2dlyA4 LYS 51 HA -0.06 0.22 0.98 -0.75 4.32 4.70 2dlyA4 LYS 51 HB2 -0.00 -0.02 -0.03 -0.04 1.87 1.78 2dlyA4 LYS 51 HB3 0.01 0.02 0.09 -0.04 1.79 1.88 2dlyA4 LYS 51 HG2 -0.01 0.06 0.07 -0.04 1.46 1.55 2dlyA4 LYS 51 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 2dlyA4 LYS 51 HD2 0.04 0.01 -0.10 -0.04 1.69 1.60 2dlyA4 LYS 51 HD3 0.05 0.04 -0.15 -0.04 1.68 1.58 2dlyA4 LYS 51 HE2 0.08 -0.12 0.02 -0.04 2.99 2.93 2dlyA4 LYS 51 HE3 0.06 0.07 -0.03 -0.04 2.99 3.05 2dlyA4 GLY 52 H -0.12 0.27 0.08 -0.55 8.43 8.11 2dlyA4 GLY 52 HA2 0.18 -0.02 0.38 -0.51 4.01 4.03 2dlyA4 GLY 52 HA3 0.09 0.22 0.90 -0.51 4.01 4.72 2dlyA4 ASP 53 H -0.02 0.07 -0.25 -0.55 8.40 7.65 2dlyA4 ASP 53 HA 0.24 0.17 0.54 -0.75 4.63 4.82 2dlyA4 ASP 53 HB2 -0.02 -0.03 -0.01 -0.04 2.71 2.61 2dlyA4 ASP 53 HB3 0.06 0.05 0.12 -0.04 2.70 2.88 2dlyA4 PHE 54 H 0.25 0.34 0.33 -0.55 8.34 8.71 2dlyA4 PHE 54 HA 0.07 0.15 0.99 -0.75 4.62 5.08 2dlyA4 PHE 54 HB2 -0.01 -0.05 0.02 -0.04 3.15 3.07 2dlyA4 PHE 54 HB3 0.01 -0.02 0.13 -0.04 3.06 3.14 2dlyA4 PHE 54 HD2 0.23 0.03 -0.24 -0.04 7.28 7.25 2dlyA4 PHE 54 HE2 0.40 0.04 -0.05 -0.04 7.38 7.72 2dlyA4 PHE 54 HZ 0.14 -0.08 -0.02 -0.04 7.32 7.32 2dlyA4 SER 55 H 0.23 0.55 0.32 -0.55 8.46 9.01 2dlyA4 SER 55 HA 0.13 0.17 0.94 -0.75 4.49 4.98 2dlyA4 SER 55 HB2 0.08 -0.04 -0.23 -0.04 3.95 3.72 2dlyA4 SER 55 HB3 0.11 -0.01 -0.03 -0.04 3.93 3.96 2dlyA4 LEU 56 H 0.16 0.65 0.26 -0.55 8.37 8.90 2dlyA4 LEU 56 HA 0.14 0.18 0.87 -0.75 4.35 4.78 2dlyA4 LEU 56 HB2 0.05 -0.05 -0.01 -0.04 1.64 1.59 2dlyA4 LEU 56 HB3 0.25 0.07 0.22 -0.04 1.64 2.13 2dlyA4 LEU 56 HG 0.24 0.03 -0.41 -0.04 1.64 1.46 2dlyA4 LEU 56 HD13 0.16 -0.01 -0.16 -0.04 0.93 0.89 2dlyA4 LEU 56 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 2dlyA4 SER 57 H 0.12 0.75 0.31 -0.55 8.46 9.10 2dlyA4 SER 57 HA -0.05 0.26 0.91 -0.75 4.49 4.86 2dlyA4 SER 57 HB2 -0.04 0.06 0.11 -0.04 3.95 4.05 2dlyA4 SER 57 HB3 -0.15 -0.03 -0.14 -0.04 3.93 3.57 2dlyA4 VAL 58 H 0.05 0.46 0.25 -0.55 8.24 8.45 2dlyA4 VAL 58 HA 0.13 0.45 1.13 -0.75 4.13 5.08 2dlyA4 VAL 58 HB 0.27 -0.05 0.04 -0.04 2.12 2.34 2dlyA4 VAL 58 HG13 0.09 0.01 -0.33 -0.04 0.97 0.70 2dlyA4 VAL 58 HG23 0.13 -0.00 -0.19 -0.04 0.95 0.84 2dlyA4 LEU 59 H 0.08 0.67 0.10 -0.55 8.37 8.66 2dlyA4 LEU 59 HA 0.00 0.31 0.74 -0.75 4.35 4.66 2dlyA4 LEU 59 HB2 0.02 0.04 -0.17 -0.04 1.64 1.49 2dlyA4 LEU 59 HB3 0.04 -0.02 0.02 -0.04 1.64 1.64 2dlyA4 LEU 59 HG 0.02 -0.33 -0.35 -0.04 1.64 0.94 2dlyA4 LEU 59 HD13 0.01 -0.04 -0.40 -0.04 0.93 0.45 2dlyA4 LEU 59 HD23 0.03 0.10 -0.35 -0.04 0.89 0.63 2dlyA4 ASP 60 H 0.01 0.66 0.16 -0.55 8.40 8.69 2dlyA4 ASP 60 HA 0.03 0.12 0.86 -0.75 4.63 4.88 2dlyA4 ASP 60 HB2 0.04 0.04 -0.14 -0.04 2.71 2.61 2dlyA4 ASP 60 HB3 0.02 0.05 0.04 -0.04 2.70 2.77 2dlyA4 GLU 61 H 0.02 0.15 0.01 -0.55 8.60 8.23 2dlyA4 GLU 61 HA 0.01 0.06 0.33 -0.75 4.29 3.94 2dlyA4 GLU 61 HB2 0.01 0.21 0.36 -0.04 2.09 2.62 2dlyA4 GLU 61 HB3 0.01 0.01 0.21 -0.04 1.99 2.18 2dlyA4 GLU 61 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 2dlyA4 GLU 61 HG3 0.01 -0.16 -0.68 -0.04 2.34 1.47 2dlyA4 GLY 62 H 0.01 0.01 -0.20 -0.55 8.43 7.70 2dlyA4 GLY 62 HA2 0.01 0.10 0.22 -0.51 4.01 3.83 2dlyA4 GLY 62 HA3 0.00 0.23 0.72 -0.51 4.01 4.46 2dlyA4 VAL 63 H 0.00 0.10 -0.61 -0.55 8.24 7.19 2dlyA4 VAL 63 HA -0.00 0.16 0.75 -0.75 4.13 4.29 2dlyA4 VAL 63 HB 0.00 0.07 -0.05 -0.04 2.12 2.10 2dlyA4 VAL 63 HG13 0.00 -0.09 0.06 -0.04 0.97 0.90 2dlyA4 VAL 63 HG23 -0.01 0.00 -0.14 -0.04 0.95 0.76 2dlyA4 VAL 64 H -0.03 0.19 0.10 -0.55 8.24 7.95 2dlyA4 VAL 64 HA -0.09 0.38 0.81 -0.75 4.13 4.47 2dlyA4 VAL 64 HB -0.10 -0.04 0.13 -0.04 2.12 2.08 2dlyA4 VAL 64 HG13 -0.44 -0.01 -0.24 -0.04 0.97 0.24 2dlyA4 VAL 64 HG23 -0.04 -0.00 -0.17 -0.04 0.95 0.69 2dlyA4 LYS 65 H -0.10 0.79 0.27 -0.55 8.42 8.83 2dlyA4 LYS 65 HA -0.22 0.09 0.75 -0.75 4.32 4.19 2dlyA4 LYS 65 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 2dlyA4 LYS 65 HB3 -0.77 -0.01 -0.03 -0.04 1.79 0.94 2dlyA4 LYS 65 HG2 -0.04 -0.04 -0.02 -0.04 1.46 1.32 2dlyA4 LYS 65 HG3 -0.13 0.02 -0.03 -0.04 1.46 1.28 2dlyA4 LYS 65 HD2 -0.03 -0.00 -0.28 -0.04 1.69 1.33 2dlyA4 LYS 65 HD3 0.04 -0.01 -0.10 -0.04 1.68 1.57 2dlyA4 LYS 65 HE2 -0.02 -0.02 -0.15 -0.04 2.99 2.77 2dlyA4 LYS 65 HE3 0.01 0.04 -0.07 -0.04 2.99 2.93 2dlyA4 HIS 66 H -0.12 0.19 0.17 -0.55 8.41 8.10 2dlyA4 HIS 66 HA -0.07 0.22 0.70 -0.75 4.63 4.73 2dlyA4 HIS 66 HB2 -0.09 -0.01 0.16 -0.04 3.26 3.28 2dlyA4 HIS 66 HB3 -0.04 -0.03 -0.05 -0.04 3.20 3.04 2dlyA4 HIS 66 HD2 -0.07 0.05 0.11 -0.04 6.97 7.01 2dlyA4 HIS 66 HE1 -0.03 -0.06 -0.02 -0.04 7.75 7.60 2dlyA4 TYR 67 H 0.15 0.82 0.35 -0.55 8.29 9.06 2dlyA4 TYR 67 HA 0.05 0.13 0.95 -0.75 4.56 4.95 2dlyA4 TYR 67 HB2 0.07 -0.05 0.20 -0.04 3.06 3.25 2dlyA4 TYR 67 HB3 0.05 0.05 0.04 -0.04 2.98 3.08 2dlyA4 TYR 67 HD2 0.00 0.12 0.03 -0.04 7.15 7.25 2dlyA4 TYR 67 HE2 -0.03 -0.02 0.00 -0.04 6.85 6.76 2dlyA4 ARG 68 H 0.11 0.19 0.18 -0.55 8.46 8.39 2dlyA4 ARG 68 HA 0.09 0.05 0.56 -0.75 4.34 4.29 2dlyA4 ARG 68 HB2 0.05 0.02 0.17 -0.04 1.90 2.09 2dlyA4 ARG 68 HB3 0.04 0.01 0.13 -0.04 1.80 1.93 2dlyA4 ARG 68 HG2 0.05 0.04 0.00 -0.04 1.67 1.73 2dlyA4 ARG 68 HG3 0.04 -0.01 0.03 -0.04 1.67 1.69 2dlyA4 ARG 68 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 2dlyA4 ARG 68 HD3 0.03 -0.00 -0.05 -0.04 3.22 3.16 2dlyA4 ILE 69 H 0.11 0.40 0.30 -0.55 8.25 8.51 2dlyA4 ILE 69 HA 0.07 0.18 0.80 -0.75 4.18 4.49 2dlyA4 ILE 69 HB 0.17 -0.04 0.12 -0.04 1.89 2.10 2dlyA4 ILE 69 HG12 0.06 0.02 -0.17 -0.04 1.49 1.35 2dlyA4 ILE 69 HG13 0.10 0.10 -0.08 -0.04 1.21 1.29 2dlyA4 ILE 69 HG23 0.11 -0.00 -0.18 -0.04 0.93 0.82 2dlyA4 ILE 69 HD13 -0.27 -0.03 -0.23 -0.04 0.88 0.30 2dlyA4 ARG 70 H -0.28 0.38 0.19 -0.55 8.46 8.21 2dlyA4 ARG 70 HA 0.05 0.06 0.65 -0.75 4.34 4.34 2dlyA4 ARG 70 HB2 -0.87 0.05 0.07 -0.04 1.90 1.11 2dlyA4 ARG 70 HB3 0.10 0.03 0.06 -0.04 1.80 1.96 2dlyA4 ARG 70 HG2 -0.00 -0.03 -0.05 -0.04 1.67 1.55 2dlyA4 ARG 70 HG3 -0.14 0.07 -0.03 -0.04 1.67 1.53 2dlyA4 ARG 70 HD2 0.14 -0.01 -0.02 -0.04 3.22 3.29 2dlyA4 ARG 70 HD3 0.08 -0.00 0.00 -0.04 3.22 3.26 2dlyA4 ARG 71 H 0.15 0.13 0.22 -0.55 8.46 8.41 2dlyA4 ARG 71 HA 0.17 0.22 1.12 -0.75 4.34 5.09 2dlyA4 ARG 71 HB2 0.04 -0.07 0.07 -0.04 1.90 1.90 2dlyA4 ARG 71 HB3 -0.16 0.16 0.16 -0.04 1.80 1.91 2dlyA4 ARG 71 HG2 -0.29 -0.02 -0.11 -0.04 1.67 1.20 2dlyA4 ARG 71 HG3 0.25 -0.09 -0.25 -0.04 1.67 1.54 2dlyA4 ARG 71 HD2 0.48 0.20 -0.11 -0.04 3.22 3.76 2dlyA4 ARG 71 HD3 0.14 -0.09 -0.11 -0.04 3.22 3.12 2dlyA4 LEU 72 H 0.03 0.36 0.11 -0.55 8.37 8.32 2dlyA4 LEU 72 HA 0.04 0.24 0.80 -0.75 4.35 4.67 2dlyA4 LEU 72 HB2 -0.05 -0.15 0.00 -0.04 1.64 1.40 2dlyA4 LEU 72 HB3 -0.07 -0.15 0.17 -0.04 1.64 1.55 2dlyA4 LEU 72 HG -0.27 0.04 -0.07 -0.04 1.64 1.31 2dlyA4 LEU 72 HD13 -0.23 0.01 -0.41 -0.04 0.93 0.25 2dlyA4 LEU 72 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.65 2dlyA4 ASP 73 H -0.03 0.08 0.15 -0.55 8.40 8.05 2dlyA4 ASP 73 HA -0.02 0.27 0.81 -0.75 4.63 4.95 2dlyA4 ASP 73 HB2 -0.01 0.05 0.10 -0.04 2.71 2.81 2dlyA4 ASP 73 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.68 2dlyA4 GLU 74 H -0.04 -0.19 0.06 -0.55 8.60 7.89 2dlyA4 GLU 74 HA -0.03 0.28 0.91 -0.75 4.29 4.69 2dlyA4 GLU 74 HB2 -0.03 0.06 0.06 -0.04 2.09 2.13 2dlyA4 GLU 74 HB3 -0.04 -0.01 -0.01 -0.04 1.99 1.89 2dlyA4 GLU 74 HG2 -0.06 0.03 -0.02 -0.04 2.34 2.25 2dlyA4 GLU 74 HG3 -0.07 -0.23 0.06 -0.04 2.34 2.07 2dlyA4 GLY 75 H -0.05 -0.22 -0.08 -0.55 8.43 7.53 2dlyA4 GLY 75 HA2 -0.03 0.23 0.73 -0.51 4.01 4.43 2dlyA4 GLY 75 HA3 -0.05 -0.06 0.31 -0.51 4.01 3.70 2dlyA4 GLY 76 H -0.01 0.11 0.01 -0.55 8.43 7.99 2dlyA4 GLY 76 HA2 -0.25 0.18 0.65 -0.51 4.01 4.07 2dlyA4 GLY 76 HA3 -0.09 0.11 0.46 -0.51 4.01 3.98 2dlyA4 PHE 77 H 0.26 0.25 -0.07 -0.55 8.34 8.22 2dlyA4 PHE 77 HA 0.22 0.34 0.98 -0.75 4.62 5.41 2dlyA4 PHE 77 HB2 0.20 -0.14 -0.22 -0.04 3.15 2.96 2dlyA4 PHE 77 HB3 0.11 0.06 -0.13 -0.04 3.06 3.06 2dlyA4 PHE 77 HD2 0.07 0.00 -0.29 -0.04 7.28 7.03 2dlyA4 PHE 77 HE2 0.15 0.13 0.02 -0.04 7.38 7.64 2dlyA4 PHE 77 HZ 0.05 -0.01 -0.01 -0.04 7.32 7.31 2dlyA4 PHE 78 H 0.31 0.78 0.21 -0.55 8.34 9.09 2dlyA4 PHE 78 HA 0.27 0.00 0.69 -0.75 4.62 4.83 2dlyA4 PHE 78 HB2 -0.05 0.43 0.22 -0.04 3.15 3.70 2dlyA4 PHE 78 HB3 0.02 -0.11 -0.26 -0.04 3.06 2.67 2dlyA4 PHE 78 HD2 0.04 0.00 -0.50 -0.04 7.28 6.78 2dlyA4 PHE 78 HE2 0.04 -0.05 -0.29 -0.04 7.38 7.05 2dlyA4 PHE 78 HZ 0.04 0.01 -0.11 -0.04 7.32 7.23 2dlyA4 LEU 79 H 0.33 0.17 0.13 -0.55 8.37 8.46 2dlyA4 LEU 79 HA 0.06 0.22 0.77 -0.75 4.35 4.64 2dlyA4 LEU 79 HB2 0.47 -0.05 0.05 -0.04 1.64 2.07 2dlyA4 LEU 79 HB3 0.22 0.04 0.01 -0.04 1.64 1.87 2dlyA4 LEU 79 HG 0.11 0.01 0.07 -0.04 1.64 1.78 2dlyA4 LEU 79 HD13 0.30 0.01 -0.23 -0.04 0.93 0.96 2dlyA4 LEU 79 HD23 -0.21 0.00 -0.02 -0.04 0.89 0.62 2dlyA4 THR 80 H 0.28 0.18 0.00 -0.55 8.28 8.19 2dlyA4 THR 80 HA 0.21 0.13 0.65 -0.75 4.39 4.63 2dlyA4 THR 80 HB 0.12 0.18 -0.07 -0.04 4.32 4.51 2dlyA4 THR 80 HG23 0.14 -0.02 0.04 -0.04 1.22 1.33 2dlyA4 ARG 81 H 0.30 0.20 0.09 -0.55 8.46 8.50 2dlyA4 ARG 81 HA -0.15 0.06 0.25 -0.75 4.34 3.74 2dlyA4 ARG 81 HB2 0.11 -0.01 0.12 -0.04 1.90 2.08 2dlyA4 ARG 81 HB3 0.02 0.03 -0.05 -0.04 1.80 1.77 2dlyA4 ARG 81 HG2 -0.04 0.01 -0.01 -0.04 1.67 1.59 2dlyA4 ARG 81 HG3 -0.12 0.03 0.03 -0.04 1.67 1.58 2dlyA4 ARG 81 HD2 -0.43 -0.00 -0.02 -0.04 3.22 2.73 2dlyA4 ARG 81 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.10 2dlyA4 ARG 82 H 0.07 -0.09 -0.79 -0.55 8.46 7.09 2dlyA4 ARG 82 HA -0.03 0.04 0.37 -0.75 4.34 3.96 2dlyA4 ARG 82 HB2 0.03 -0.00 0.03 -0.04 1.90 1.92 2dlyA4 ARG 82 HB3 0.00 0.02 0.01 -0.04 1.80 1.79 2dlyA4 ARG 82 HG2 0.05 -0.11 -0.00 -0.04 1.67 1.56 2dlyA4 ARG 82 HG3 0.04 0.07 0.01 -0.04 1.67 1.74 2dlyA4 ARG 82 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 2dlyA4 ARG 82 HD3 0.01 -0.04 -0.09 -0.04 3.22 3.06 2dlyA4 LYS 83 H -0.03 0.42 0.02 -0.55 8.42 8.27 2dlyA4 LYS 83 HA -0.29 0.19 0.88 -0.75 4.32 4.35 2dlyA4 LYS 83 HB2 -0.26 0.03 -0.10 -0.04 1.87 1.50 2dlyA4 LYS 83 HB3 -0.34 -0.07 0.02 -0.04 1.79 1.37 2dlyA4 LYS 83 HG2 -1.27 -0.01 -0.06 -0.04 1.46 0.08 2dlyA4 LYS 83 HG3 -1.35 0.01 -0.11 -0.04 1.46 -0.03 2dlyA4 LYS 83 HD2 -0.47 0.01 0.16 -0.04 1.69 1.35 2dlyA4 LYS 83 HD3 -0.52 0.01 0.02 -0.04 1.68 1.15 2dlyA4 LYS 83 HE2 -1.36 -0.02 -0.01 -0.04 2.99 1.55 2dlyA4 LYS 83 HE3 -0.83 0.13 0.04 -0.04 2.99 2.28 2dlyA4 VAL 84 H -0.57 0.25 0.17 -0.55 8.24 7.54 2dlyA4 VAL 84 HA -0.26 0.08 0.83 -0.75 4.13 4.03 2dlyA4 VAL 84 HB -0.23 -0.00 -0.04 -0.04 2.12 1.81 2dlyA4 VAL 84 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.75 2dlyA4 VAL 84 HG23 -0.28 0.00 -0.39 -0.04 0.95 0.24 2dlyA4 PHE 85 H 0.05 0.73 0.33 -0.55 8.34 8.90 2dlyA4 PHE 85 HA -0.04 0.23 0.88 -0.75 4.62 4.94 2dlyA4 PHE 85 HB2 0.19 0.03 -0.12 -0.04 3.15 3.21 2dlyA4 PHE 85 HB3 0.04 -0.20 -0.04 -0.04 3.06 2.82 2dlyA4 PHE 85 HD2 -0.02 0.00 -0.16 -0.04 7.28 7.06 2dlyA4 PHE 85 HE2 -0.80 -0.03 -0.05 -0.04 7.38 6.47 2dlyA4 PHE 85 HZ -1.15 0.01 -0.03 -0.04 7.32 6.11 2dlyA4 SER 86 H 0.24 0.07 0.15 -0.55 8.46 8.37 2dlyA4 SER 86 HA 0.11 0.21 0.80 -0.75 4.49 4.85 2dlyA4 SER 86 HB2 0.10 -0.08 0.11 -0.04 3.95 4.05 2dlyA4 SER 86 HB3 0.08 0.09 0.00 -0.04 3.93 4.06 2dlyA4 THR 87 H 0.19 0.03 0.19 -0.55 8.28 8.14 2dlyA4 THR 87 HA 0.32 0.31 0.85 -0.75 4.39 5.10 2dlyA4 THR 87 HB 0.06 0.00 0.10 -0.04 4.32 4.44 2dlyA4 THR 87 HG23 0.11 0.12 -0.19 -0.04 1.22 1.21 2dlyA4 LEU 88 H -0.27 0.28 0.09 -0.55 8.37 7.93 2dlyA4 LEU 88 HA -0.34 0.09 0.25 -0.75 4.35 3.59 2dlyA4 LEU 88 HB2 0.01 -0.02 0.03 -0.04 1.64 1.63 2dlyA4 LEU 88 HB3 0.08 0.08 -0.02 -0.04 1.64 1.73 2dlyA4 LEU 88 HG -1.11 -0.03 0.03 -0.04 1.64 0.49 2dlyA4 LEU 88 HD13 -0.61 0.03 -0.07 -0.04 0.93 0.24 2dlyA4 LEU 88 HD23 -0.86 0.02 -0.07 -0.04 0.89 -0.06 2dlyA4 ASN 89 H 0.05 -0.02 -0.70 -0.55 8.53 7.31 2dlyA4 ASN 89 HA 0.15 0.14 0.39 -0.75 4.76 4.69 2dlyA4 ASN 89 HB2 0.11 -0.02 0.05 -0.04 2.88 2.98 2dlyA4 ASN 89 HB3 0.06 -0.05 0.08 -0.04 2.79 2.84 2dlyA4 ASN 89 HD21 0.23 -0.05 -0.01 -0.04 7.03 7.15 2dlyA4 ASN 89 HD22 0.17 0.08 -0.02 -0.04 7.74 7.93 2dlyA4 GLU 90 H 0.01 0.10 0.05 -0.55 8.60 8.22 2dlyA4 GLU 90 HA -0.06 0.12 0.37 -0.75 4.29 3.96 2dlyA4 GLU 90 HB2 0.12 -0.13 0.08 -0.04 2.09 2.13 2dlyA4 GLU 90 HB3 0.09 0.12 0.11 -0.04 1.99 2.27 2dlyA4 GLU 90 HG2 0.04 0.07 0.07 -0.04 2.34 2.48 2dlyA4 GLU 90 HG3 0.07 -0.13 0.17 -0.04 2.34 2.41 2dlyA4 PHE 91 H -0.18 0.27 -0.69 -0.55 8.34 7.20 2dlyA4 PHE 91 HA -2.71 0.04 0.31 -0.75 4.62 1.50 2dlyA4 PHE 91 HB2 -0.24 -0.08 -0.16 -0.04 3.15 2.63 2dlyA4 PHE 91 HB3 -0.43 0.22 0.05 -0.04 3.06 2.86 2dlyA4 PHE 91 HD2 -0.05 0.03 -0.42 -0.04 7.28 6.79 2dlyA4 PHE 91 HE2 0.04 -0.00 -0.16 -0.04 7.38 7.22 2dlyA4 PHE 91 HZ 0.03 0.04 -0.09 -0.04 7.32 7.26 2dlyA4 VAL 92 H -0.32 0.44 -0.14 -0.55 8.24 7.67 2dlyA4 VAL 92 HA -0.31 0.11 0.72 -0.75 4.13 3.90 2dlyA4 VAL 92 HB -0.58 0.07 0.12 -0.04 2.12 1.69 2dlyA4 VAL 92 HG13 -0.51 0.00 -0.13 -0.04 0.97 0.29 2dlyA4 VAL 92 HG23 -0.70 0.03 -0.05 -0.04 0.95 0.19 2dlyA4 ASN 93 H -0.23 0.62 0.12 -0.55 8.53 8.49 2dlyA4 ASN 93 HA -0.09 0.08 0.32 -0.75 4.76 4.32 2dlyA4 ASN 93 HB2 -0.02 -0.02 0.06 -0.04 2.88 2.86 2dlyA4 ASN 93 HB3 -0.07 -0.04 0.04 -0.04 2.79 2.68 2dlyA4 ASN 93 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 2dlyA4 ASN 93 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72 2dlyA4 TYR 94 H -0.26 0.02 -1.16 -0.55 8.29 6.33 2dlyA4 TYR 94 HA -0.13 0.14 0.70 -0.75 4.56 4.52 2dlyA4 TYR 94 HB2 -0.09 0.07 0.03 -0.04 3.06 3.03 2dlyA4 TYR 94 HB3 -0.60 -0.01 0.10 -0.04 2.98 2.42 2dlyA4 TYR 94 HD2 -0.31 0.00 -0.06 -0.04 7.15 6.74 2dlyA4 TYR 94 HE2 -0.10 -0.01 -0.06 -0.04 6.85 6.64 2dlyA4 TYR 95 H -0.33 0.23 0.05 -0.55 8.29 7.69 2dlyA4 TYR 95 HA -0.17 0.21 0.44 -0.75 4.56 4.29 2dlyA4 TYR 95 HB2 -0.38 0.00 0.20 -0.04 3.06 2.85 2dlyA4 TYR 95 HB3 -0.26 -0.08 0.06 -0.04 2.98 2.66 2dlyA4 TYR 95 HD2 -0.42 0.12 0.05 -0.04 7.15 6.86 2dlyA4 TYR 95 HE2 -0.62 -0.05 -0.02 -0.04 6.85 6.13 2dlyA4 THR 96 H -0.17 0.41 -0.34 -0.55 8.28 7.62 2dlyA4 THR 96 HA -0.14 0.27 0.28 -0.75 4.39 4.06 2dlyA4 THR 96 HB -0.06 -0.01 -0.09 -0.04 4.32 4.12 2dlyA4 THR 96 HG23 -0.12 -0.03 -0.14 -0.04 1.22 0.90 2dlyA4 THR 97 H -0.19 0.52 -0.63 -0.55 8.28 7.43 2dlyA4 THR 97 HA -0.09 0.04 0.57 -0.75 4.39 4.16 2dlyA4 THR 97 HB -0.14 -0.10 0.07 -0.04 4.32 4.11 2dlyA4 THR 97 HG23 -0.16 -0.00 0.05 -0.04 1.22 1.07 2dlyA4 THR 98 H -0.18 0.34 0.12 -0.55 8.28 8.02 2dlyA4 THR 98 HA -0.06 0.11 0.66 -0.75 4.39 4.34 2dlyA4 THR 98 HB -0.10 0.11 -0.18 -0.04 4.32 4.11 2dlyA4 THR 98 HG23 -0.14 -0.01 -0.09 -0.04 1.22 0.93 2dlyA4 SER 99 H -0.03 0.16 0.12 -0.55 8.46 8.16 2dlyA4 SER 99 HA -0.07 0.15 0.47 -0.75 4.49 4.29 2dlyA4 SER 99 HB2 -0.09 0.21 -0.23 -0.04 3.95 3.80 2dlyA4 SER 99 HB3 -0.05 -0.00 -0.10 -0.04 3.93 3.74 2dlyA4 ASP 100 H 0.02 0.08 -0.15 -0.55 8.40 7.81 2dlyA4 ASP 100 HA 0.06 0.04 0.23 -0.75 4.63 4.21 2dlyA4 ASP 100 HB2 0.37 0.18 -0.04 -0.04 2.71 3.18 2dlyA4 ASP 100 HB3 0.18 -0.03 0.12 -0.04 2.70 2.93 2dlyA4 GLY 101 H 0.01 0.02 -0.49 -0.55 8.43 7.42 2dlyA4 GLY 101 HA2 0.01 0.01 0.19 -0.51 4.01 3.71 2dlyA4 GLY 101 HA3 0.02 0.21 0.79 -0.51 4.01 4.52 2dlyA4 LEU 102 H -0.08 0.45 -0.44 -0.55 8.37 7.76 2dlyA4 LEU 102 HA -0.11 -0.00 0.37 -0.75 4.35 3.86 2dlyA4 LEU 102 HB2 -0.30 0.11 0.17 -0.04 1.64 1.58 2dlyA4 LEU 102 HB3 -0.34 0.03 0.01 -0.04 1.64 1.29 2dlyA4 LEU 102 HG -0.44 -0.02 -0.00 -0.04 1.64 1.13 2dlyA4 LEU 102 HD13 -1.23 0.00 0.06 -0.04 0.93 -0.28 2dlyA4 LEU 102 HD23 -1.27 -0.03 0.01 -0.04 0.89 -0.44 2dlyA4 CYS 103 H 0.09 0.11 0.15 -0.55 8.50 8.30 2dlyA4 CYS 103 HA 0.04 0.06 0.31 -0.75 4.58 4.23 2dlyA4 CYS 103 HB2 0.16 -0.04 0.05 -0.04 2.97 3.10 2dlyA4 CYS 103 HB3 0.06 0.02 -0.01 -0.04 2.97 3.00 2dlyA4 VAL 104 H -0.03 0.04 -0.56 -0.55 8.24 7.15 2dlyA4 VAL 104 HA -0.02 0.15 0.70 -0.75 4.13 4.21 2dlyA4 VAL 104 HB 0.01 0.05 -0.12 -0.04 2.12 2.02 2dlyA4 VAL 104 HG13 0.04 -0.02 -0.25 -0.04 0.97 0.70 2dlyA4 VAL 104 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.68 2dlyA4 LYS 105 H -0.03 0.15 0.05 -0.55 8.42 8.04 2dlyA4 LYS 105 HA -0.11 0.06 0.54 -0.75 4.32 4.05 2dlyA4 LYS 105 HB2 -0.05 -0.20 -0.02 -0.04 1.87 1.57 2dlyA4 LYS 105 HB3 -0.03 0.01 0.01 -0.04 1.79 1.74 2dlyA4 LYS 105 HG2 -0.07 0.22 -0.54 -0.04 1.46 1.04 2dlyA4 LYS 105 HG3 -0.06 -0.03 -0.54 -0.04 1.46 0.79 2dlyA4 LYS 105 HD2 -0.06 0.21 -0.80 -0.04 1.69 1.00 2dlyA4 LYS 105 HD3 -0.04 -0.20 -0.11 -0.04 1.68 1.29 2dlyA4 LYS 105 HE2 -0.02 -0.16 -0.15 -0.04 2.99 2.62 2dlyA4 LYS 105 HE3 -0.03 0.32 -0.09 -0.04 2.99 3.15 2dlyA4 LEU 106 H -0.19 0.10 -0.06 -0.55 8.37 7.67 2dlyA4 LEU 106 HA -0.07 0.07 0.32 -0.75 4.35 3.92 2dlyA4 LEU 106 HB2 -0.46 -0.00 -0.05 -0.04 1.64 1.09 2dlyA4 LEU 106 HB3 -1.39 0.01 -0.09 -0.04 1.64 0.12 2dlyA4 LEU 106 HG -0.36 -0.00 0.02 -0.04 1.64 1.25 2dlyA4 LEU 106 HD13 -0.58 -0.01 -0.00 -0.04 0.93 0.30 2dlyA4 LEU 106 HD23 -0.31 0.00 -0.08 -0.04 0.89 0.47 2dlyA4 GLU 107 H 0.17 0.11 0.22 -0.55 8.60 8.56 2dlyA4 GLU 107 HA 0.06 0.21 0.78 -0.75 4.29 4.59 2dlyA4 GLU 107 HB2 0.11 -0.08 0.21 -0.04 2.09 2.29 2dlyA4 GLU 107 HB3 0.07 -0.03 0.03 -0.04 1.99 2.02 2dlyA4 GLU 107 HG2 0.03 0.24 -0.01 -0.04 2.34 2.57 2dlyA4 GLU 107 HG3 0.05 0.09 0.11 -0.04 2.34 2.54 2dlyA4 LYS 108 H 0.28 0.13 0.03 -0.55 8.42 8.31 2dlyA4 LYS 108 HA 0.24 0.16 0.64 -0.75 4.32 4.60 2dlyA4 LYS 108 HB2 0.06 -0.04 -0.06 -0.04 1.87 1.79 2dlyA4 LYS 108 HB3 0.05 0.06 0.07 -0.04 1.79 1.93 2dlyA4 LYS 108 HG2 0.09 -0.14 -0.83 -0.04 1.46 0.54 2dlyA4 LYS 108 HG3 0.06 -0.03 -0.11 -0.04 1.46 1.34 2dlyA4 LYS 108 HD2 0.06 -0.08 0.01 -0.04 1.69 1.65 2dlyA4 LYS 108 HD3 0.11 0.04 0.20 -0.04 1.68 1.98 2dlyA4 LYS 108 HE2 0.07 -0.04 0.06 -0.04 2.99 3.04 2dlyA4 LYS 108 HE3 0.07 0.05 -0.03 -0.04 2.99 3.03 2dlyA4 PRO 109 HA -1.33 0.14 0.60 -0.51 4.44 3.35 2dlyA4 PRO 109 HB2 0.04 0.16 -0.02 -0.04 2.28 2.41 2dlyA4 PRO 109 HB3 0.05 -0.10 0.16 -0.04 2.02 2.09 2dlyA4 PRO 109 HG2 0.02 0.10 0.07 -0.04 2.03 2.18 2dlyA4 PRO 109 HG3 0.18 -0.02 0.10 -0.04 2.03 2.25 2dlyA4 PRO 109 HD2 0.05 0.12 0.22 -0.04 3.68 4.03 2dlyA4 PRO 109 HD3 0.14 0.12 0.15 -0.04 3.65 4.02 2dlyA4 CYS 110 H -0.13 0.45 0.24 -0.55 8.50 8.52 2dlyA4 CYS 110 HA -0.01 0.03 0.36 -0.75 4.58 4.21 2dlyA4 CYS 110 HB2 -0.06 -0.05 -0.19 -0.04 2.97 2.63 2dlyA4 CYS 110 HB3 0.10 0.04 -0.13 -0.04 2.97 2.93 2dlyA4 LEU 111 H 0.04 0.15 0.10 -0.55 8.37 8.12 2dlyA4 LEU 111 HA 0.02 0.19 0.80 -0.75 4.35 4.61 2dlyA4 LEU 111 HB2 -0.02 -0.00 0.05 -0.04 1.64 1.63 2dlyA4 LEU 111 HB3 0.02 0.01 -0.03 -0.04 1.64 1.60 2dlyA4 LEU 111 HG -0.20 0.03 -0.11 -0.04 1.64 1.33 2dlyA4 LEU 111 HD13 -0.26 -0.01 -0.36 -0.04 0.93 0.26 2dlyA4 LEU 111 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.88 2dlyA4 LYS 112 H -0.05 0.15 0.12 -0.55 8.42 8.08 2dlyA4 LYS 112 HA 0.07 0.15 0.86 -0.75 4.32 4.64 2dlyA4 LYS 112 HB2 -0.12 -0.04 0.08 -0.04 1.87 1.75 2dlyA4 LYS 112 HB3 -0.11 0.05 -0.01 -0.04 1.79 1.68 2dlyA4 LYS 112 HG2 -0.47 0.00 -0.05 -0.04 1.46 0.90 2dlyA4 LYS 112 HG3 -0.32 0.01 -0.21 -0.04 1.46 0.89 2dlyA4 LYS 112 HD2 -0.24 -0.07 0.02 -0.04 1.69 1.35 2dlyA4 LYS 112 HD3 -0.29 -0.05 -0.00 -0.04 1.68 1.30 2dlyA4 LYS 112 HE2 -0.81 0.02 0.06 -0.04 2.99 2.21 2dlyA4 LYS 112 HE3 -0.67 0.13 0.10 -0.04 2.99 2.51 2dlyA4 ILE 113 H -0.05 0.14 0.12 -0.55 8.25 7.90 2dlyA4 ILE 113 HA -0.15 0.05 0.44 -0.75 4.18 3.77 2dlyA4 ILE 113 HB -0.04 -0.01 0.03 -0.04 1.89 1.83 2dlyA4 ILE 113 HG12 -0.09 0.02 0.07 -0.04 1.49 1.44 2dlyA4 ILE 113 HG13 -0.06 0.01 -0.03 -0.04 1.21 1.09 2dlyA4 ILE 113 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.75 2dlyA4 ILE 113 HD13 -0.47 0.01 -0.13 -0.04 0.88 0.25 2dlyA4 GLN 114 H -0.03 0.15 0.09 -0.55 8.47 8.13 2dlyA4 GLN 114 HA -0.03 0.16 0.93 -0.75 4.36 4.67 2dlyA4 GLN 114 HB2 -0.01 -0.05 0.17 -0.04 2.15 2.23 2dlyA4 GLN 114 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 2dlyA4 GLN 114 HG2 -0.04 0.04 -0.09 -0.04 2.40 2.28 2dlyA4 GLN 114 HG3 -0.04 0.09 -0.10 -0.04 2.39 2.30 2dlyA4 GLN 114 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.93 2dlyA4 GLN 114 HE22 -0.02 -0.03 0.00 -0.04 7.69 7.60 2dlyA4 VAL 115 H -0.02 0.17 0.02 -0.55 8.24 7.86 2dlyA4 VAL 115 HA 0.00 -0.04 0.27 -0.75 4.13 3.61 2dlyA4 VAL 115 HB -0.01 0.00 0.07 -0.04 2.12 2.15 2dlyA4 VAL 115 HG13 -0.01 -0.00 0.03 -0.04 0.97 0.95 2dlyA4 VAL 115 HG23 -0.00 -0.05 -0.15 -0.04 0.95 0.71 2dlyA4 SER 116 H 0.01 0.10 0.05 -0.55 8.46 8.07 2dlyA4 SER 116 HA 0.00 0.18 0.97 -0.75 4.49 4.89 2dlyA4 SER 116 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 2dlyA4 SER 116 HB3 0.01 0.11 0.03 -0.04 3.93 4.04 2dlyA4 GLY 117 H 0.00 0.21 -0.04 -0.55 8.43 8.05 2dlyA4 GLY 117 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 2dlyA4 GLY 117 HA3 0.00 0.17 0.91 -0.51 4.01 4.58 2dlyA4 PRO 118 HA -0.00 0.10 0.41 -0.51 4.44 4.44 2dlyA4 PRO 118 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.23 2dlyA4 PRO 118 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2dlyA4 PRO 118 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 2dlyA4 PRO 118 HG3 -0.00 0.04 0.07 -0.04 2.03 2.11 2dlyA4 PRO 118 HD2 0.00 0.13 0.26 -0.04 3.68 4.03 2dlyA4 PRO 118 HD3 -0.00 0.12 0.18 -0.04 3.65 3.91 2dlyA4 SER 119 H 0.00 0.03 -0.27 -0.55 8.46 7.68 2dlyA4 SER 119 HA 0.00 -0.02 0.28 -0.75 4.49 4.00 2dlyA4 SER 119 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 2dlyA4 SER 119 HB3 0.00 0.00 -0.16 -0.04 3.93 3.74 2dlyA4 SER 120 H 0.00 0.15 0.15 -0.55 8.46 8.21 2dlyA4 SER 120 HA -0.00 0.12 0.79 -0.75 4.49 4.65 2dlyA4 SER 120 HB2 -0.00 -0.06 0.07 -0.04 3.95 3.92 2dlyA4 SER 120 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90 2dlyA4 GLY 121 H 0.00 0.21 0.02 -0.55 8.43 8.11 2dlyA4 GLY 121 HA2 0.00 0.08 0.17 -0.51 4.01 3.75 2dlyA4 GLY 121 HA3 0.00 0.24 0.78 -0.51 4.01 4.52