============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 2 1.000 36.461 -46.087 150.529 -99.200 -91.000 PHE 3 1.000 31.869 -44.863 149.894 -99.200 -91.000 PHE 9 1.000 30.738 -40.783 155.076 -99.200 -91.000 PHE 14 1.000 23.244 -41.666 149.136 -99.200 -91.000 TYR 17 0.840 23.264 -33.739 150.588 -99.200 -91.000 TRP 39 1.040 45.574 -42.949 144.887 -99.200 -91.000 TRP6 39 1.020 45.268 -44.002 142.805 -99.200 -91.000 PHE 65 1.000 33.762 -27.226 137.905 -99.200 -91.000 TYR 66 0.840 33.962 -29.734 142.484 -99.200 -91.000 TYR 68 0.840 40.708 -32.660 149.335 -99.200 -91.000 TYR 69 0.840 37.006 -34.160 145.276 -99.200 -91.000 PHE 71 1.000 40.233 -37.306 140.004 -99.200 -91.000 TYR 77 0.840 53.158 -36.353 156.762 -99.200 -91.000 HIS 78 0.900 49.315 -32.910 147.199 -99.200 -91.000 TRP 96 1.040 56.766 -24.033 143.294 -99.200 -91.000 TRP6 96 1.020 55.238 -25.645 144.046 -99.200 -91.000 TYR 98 0.840 64.646 -24.059 151.157 -99.200 -91.000 PHE 116 1.000 58.204 -34.398 153.141 -99.200 -91.000 HIS 128 0.900 45.104 -13.184 158.604 -99.200 -91.000 TYR 140 0.840 44.393 -22.797 155.553 -99.200 -91.000 HIS 173 0.900 42.224 -17.083 166.076 -99.200 -91.000 HIS 174 0.900 41.102 -11.608 165.589 -99.200 -91.000 HIS 176 0.900 51.553 -12.467 162.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iamB1 GLY 2 HA2 0.07 -0.13 0.22 -0.51 4.01 3.66 3iamB1 GLY 2 HA3 0.03 0.00 0.16 -0.51 4.01 3.69 3iamB1 PHE 3 H 0.13 0.02 0.15 -0.55 8.34 8.09 3iamB1 PHE 3 HA -0.18 0.26 0.79 -0.75 4.62 4.73 3iamB1 PHE 3 HB2 -0.25 0.06 -0.01 -0.04 3.15 2.90 3iamB1 PHE 3 HB3 -0.37 -0.05 0.08 -0.04 3.06 2.68 3iamB1 PHE 3 HD2 -1.28 -0.00 -0.09 -0.04 7.28 5.87 3iamB1 PHE 3 HE2 -0.52 0.03 -0.05 -0.04 7.38 6.81 3iamB1 PHE 3 HZ -0.29 0.08 -0.08 -0.04 7.32 6.98 3iamB1 PHE 4 H 0.16 -0.02 0.08 -0.55 8.34 8.01 3iamB1 PHE 4 HA -0.11 0.24 0.67 -0.75 4.62 4.67 3iamB1 PHE 4 HB2 0.10 -0.01 0.02 -0.04 3.15 3.22 3iamB1 PHE 4 HB3 0.10 0.05 0.01 -0.04 3.06 3.17 3iamB1 PHE 4 HD2 0.12 -0.02 -0.03 -0.04 7.28 7.31 3iamB1 PHE 4 HE2 0.04 0.03 -0.04 -0.04 7.38 7.36 3iamB1 PHE 4 HZ 0.10 0.11 0.01 -0.04 7.32 7.50 3iamB1 ASP 5 H 0.05 0.08 -0.22 -0.55 8.40 7.76 3iamB1 ASP 5 HA 0.06 0.11 0.41 -0.75 4.63 4.45 3iamB1 ASP 5 HB2 -0.00 0.08 -0.13 -0.04 2.71 2.61 3iamB1 ASP 5 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 3iamB1 ASP 6 H -0.07 0.10 -0.30 -0.55 8.40 7.57 3iamB1 ASP 6 HA -0.06 0.07 0.42 -0.75 4.63 4.30 3iamB1 ASP 6 HB2 -0.18 0.01 0.00 -0.04 2.71 2.50 3iamB1 ASP 6 HB3 -0.27 0.10 -0.02 -0.04 2.70 2.47 3iamB1 LYS 7 H 0.01 0.18 -0.61 -0.55 8.42 7.44 3iamB1 LYS 7 HA 0.03 0.20 0.93 -0.75 4.32 4.73 3iamB1 LYS 7 HB2 0.09 -0.12 0.13 -0.04 1.87 1.93 3iamB1 LYS 7 HB3 -0.06 0.11 -0.16 -0.04 1.79 1.64 3iamB1 LYS 7 HG2 0.24 -0.00 0.14 -0.04 1.46 1.80 3iamB1 LYS 7 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 3iamB1 LYS 7 HD2 -0.32 -0.15 -0.01 -0.04 1.69 1.17 3iamB1 LYS 7 HD3 -0.64 0.12 0.10 -0.04 1.68 1.22 3iamB1 LYS 7 HE2 -0.46 -0.02 -0.02 -0.04 2.99 2.46 3iamB1 LYS 7 HE3 -0.30 -0.02 -0.03 -0.04 2.99 2.60 3iamB1 GLN 8 H 0.06 0.36 -0.05 -0.55 8.47 8.29 3iamB1 GLN 8 HA 0.11 0.10 0.53 -0.75 4.36 4.35 3iamB1 GLN 8 HB2 0.04 0.02 0.02 -0.04 2.15 2.20 3iamB1 GLN 8 HB3 0.04 -0.01 0.13 -0.04 2.02 2.14 3iamB1 GLN 8 HG2 0.06 0.12 0.07 -0.04 2.40 2.60 3iamB1 GLN 8 HG3 0.03 0.04 0.06 -0.04 2.39 2.47 3iamB1 GLN 8 HE21 0.02 0.01 0.01 -0.04 6.97 6.96 3iamB1 GLN 8 HE22 0.03 -0.02 0.05 -0.04 7.69 7.70 3iamB1 ASP 9 H 0.10 0.07 -0.48 -0.55 8.40 7.54 3iamB1 ASP 9 HA 0.05 0.14 0.61 -0.75 4.63 4.69 3iamB1 ASP 9 HB2 0.05 0.05 0.02 -0.04 2.71 2.79 3iamB1 ASP 9 HB3 0.05 0.04 0.04 -0.04 2.70 2.78 3iamB1 PHE 10 H 0.25 0.21 -0.10 -0.55 8.34 8.15 3iamB1 PHE 10 HA 0.04 0.12 0.56 -0.75 4.62 4.59 3iamB1 PHE 10 HB2 0.08 -0.01 0.11 -0.04 3.15 3.28 3iamB1 PHE 10 HB3 0.14 0.14 0.11 -0.04 3.06 3.40 3iamB1 PHE 10 HD2 0.06 -0.01 -0.11 -0.04 7.28 7.18 3iamB1 PHE 10 HE2 0.05 0.02 -0.07 -0.04 7.38 7.34 3iamB1 PHE 10 HZ 0.07 0.08 -0.01 -0.04 7.32 7.41 3iamB1 LEU 11 H 0.20 0.19 -0.27 -0.55 8.37 7.94 3iamB1 LEU 11 HA 0.08 0.07 0.43 -0.75 4.35 4.18 3iamB1 LEU 11 HB2 0.12 0.11 0.08 -0.04 1.64 1.91 3iamB1 LEU 11 HB3 0.25 0.03 -0.04 -0.04 1.64 1.84 3iamB1 LEU 11 HG 0.16 0.12 0.08 -0.04 1.64 1.96 3iamB1 LEU 11 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 3iamB1 LEU 11 HD23 -0.20 -0.02 -0.07 -0.04 0.89 0.56 3iamB1 GLU 12 H 0.07 0.39 -0.16 -0.55 8.60 8.35 3iamB1 GLU 12 HA 0.05 0.03 0.33 -0.75 4.29 3.95 3iamB1 GLU 12 HB2 0.02 0.07 0.14 -0.04 2.09 2.28 3iamB1 GLU 12 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.94 3iamB1 GLU 12 HG2 0.01 -0.04 0.08 -0.04 2.34 2.36 3iamB1 GLU 12 HG3 0.03 0.32 0.21 -0.04 2.34 2.85 3iamB1 GLU 13 H -0.04 0.23 -0.58 -0.55 8.60 7.67 3iamB1 GLU 13 HA -0.06 0.05 0.19 -0.75 4.29 3.72 3iamB1 GLU 13 HB2 -0.05 -0.04 0.05 -0.04 2.09 2.00 3iamB1 GLU 13 HB3 -0.11 0.18 0.14 -0.04 1.99 2.15 3iamB1 GLU 13 HG2 -0.21 0.05 -0.41 -0.04 2.34 1.73 3iamB1 GLU 13 HG3 -0.09 -0.04 -0.04 -0.04 2.34 2.13 3iamB1 THR 14 H -0.22 0.38 -0.12 -0.55 8.28 7.77 3iamB1 THR 14 HA -0.21 0.14 0.75 -0.75 4.39 4.32 3iamB1 THR 14 HB -0.24 -0.03 -0.05 -0.04 4.32 3.96 3iamB1 THR 14 HG23 -0.39 -0.01 -0.01 -0.04 1.22 0.76 3iamB1 PHE 15 H 0.08 0.62 0.01 -0.55 8.34 8.50 3iamB1 PHE 15 HA 0.11 0.01 0.47 -0.75 4.62 4.46 3iamB1 PHE 15 HB2 -0.03 0.20 0.09 -0.04 3.15 3.37 3iamB1 PHE 15 HB3 0.00 -0.01 -0.02 -0.04 3.06 3.00 3iamB1 PHE 15 HD2 -0.01 0.05 0.02 -0.04 7.28 7.29 3iamB1 PHE 15 HE2 -0.06 -0.05 -0.02 -0.04 7.38 7.21 3iamB1 PHE 15 HZ -0.06 -0.06 -0.32 -0.04 7.32 6.83 3iamB1 ALA 16 H 0.03 0.17 -0.73 -0.55 8.40 7.32 3iamB1 ALA 16 HA 0.03 0.09 0.38 -0.75 4.34 4.09 3iamB1 ALA 16 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 3iamB1 LYS 17 H -0.19 0.40 -0.56 -0.55 8.42 7.51 3iamB1 LYS 17 HA -0.27 0.10 0.76 -0.75 4.32 4.16 3iamB1 LYS 17 HB2 -1.16 0.08 0.04 -0.04 1.87 0.79 3iamB1 LYS 17 HB3 -0.60 -0.09 0.14 -0.04 1.79 1.20 3iamB1 LYS 17 HG2 -0.22 -0.05 -0.01 -0.04 1.46 1.15 3iamB1 LYS 17 HG3 -0.23 0.14 0.06 -0.04 1.46 1.38 3iamB1 LYS 17 HD2 -0.21 0.02 0.07 -0.04 1.69 1.53 3iamB1 LYS 17 HD3 -0.21 -0.07 0.03 -0.04 1.68 1.38 3iamB1 LYS 17 HE2 -0.13 -0.03 -0.01 -0.04 2.99 2.78 3iamB1 LYS 17 HE3 -0.18 0.07 -0.06 -0.04 2.99 2.77 3iamB1 TYR 18 H -0.03 0.41 -0.21 -0.55 8.29 7.90 3iamB1 TYR 18 HA -0.00 0.11 0.83 -0.75 4.56 4.74 3iamB1 TYR 18 HB2 0.02 0.07 -0.05 -0.04 3.06 3.06 3iamB1 TYR 18 HB3 0.00 -0.03 0.10 -0.04 2.98 3.01 3iamB1 TYR 18 HD2 -0.06 0.02 -0.03 -0.04 7.15 7.04 3iamB1 TYR 18 HE2 -0.10 -0.02 -0.08 -0.04 6.85 6.61 3iamB1 PRO 19 HA 0.05 0.14 0.39 -0.51 4.44 4.51 3iamB1 PRO 19 HB2 0.05 -0.15 -0.07 -0.04 2.28 2.07 3iamB1 PRO 19 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 3iamB1 PRO 19 HG2 0.06 0.02 0.05 -0.04 2.03 2.12 3iamB1 PRO 19 HG3 0.05 0.08 0.07 -0.04 2.03 2.19 3iamB1 PRO 19 HD2 0.15 0.08 0.18 -0.04 3.68 4.05 3iamB1 PRO 19 HD3 0.15 0.20 0.25 -0.04 3.65 4.21 3iamB1 PRO 20 HA 0.04 0.14 0.41 -0.51 4.44 4.52 3iamB1 PRO 20 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 3iamB1 PRO 20 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 3iamB1 PRO 20 HG2 0.02 -0.05 0.10 -0.04 2.03 2.05 3iamB1 PRO 20 HG3 0.01 0.06 0.09 -0.04 2.03 2.16 3iamB1 PRO 20 HD2 0.03 0.07 0.25 -0.04 3.68 3.99 3iamB1 PRO 20 HD3 0.03 0.21 0.19 -0.04 3.65 4.03 3iamB1 GLU 21 H 0.03 0.08 -0.32 -0.55 8.60 7.85 3iamB1 GLU 21 HA 0.02 0.16 0.60 -0.75 4.29 4.31 3iamB1 GLU 21 HB2 0.01 0.01 0.16 -0.04 2.09 2.23 3iamB1 GLU 21 HB3 0.01 -0.02 0.06 -0.04 1.99 2.01 3iamB1 GLU 21 HG2 0.03 0.07 -0.35 -0.04 2.34 2.04 3iamB1 GLU 21 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 3iamB1 GLY 22 H 0.06 0.58 -0.56 -0.55 8.43 7.96 3iamB1 GLY 22 HA2 0.01 0.14 0.91 -0.51 4.01 4.56 3iamB1 GLY 22 HA3 0.03 0.00 0.27 -0.51 4.01 3.80 3iamB1 ARG 23 H 0.05 0.26 -0.03 -0.55 8.46 8.19 3iamB1 ARG 23 HA 0.18 0.16 0.39 -0.75 4.34 4.31 3iamB1 ARG 23 HB2 0.13 0.25 0.13 -0.04 1.90 2.37 3iamB1 ARG 23 HB3 0.47 -0.02 0.14 -0.04 1.80 2.35 3iamB1 ARG 23 HG2 0.13 0.01 0.03 -0.04 1.67 1.79 3iamB1 ARG 23 HG3 0.06 -0.01 0.10 -0.04 1.67 1.77 3iamB1 ARG 23 HD2 -0.03 -0.02 0.08 -0.04 3.22 3.21 3iamB1 ARG 23 HD3 0.00 0.14 0.07 -0.04 3.22 3.40 3iamB1 ARG 24 H -0.01 0.13 -0.17 -0.55 8.46 7.86 3iamB1 ARG 24 HA -0.04 0.07 0.36 -0.75 4.34 3.98 3iamB1 ARG 24 HB2 -0.04 0.02 0.01 -0.04 1.90 1.85 3iamB1 ARG 24 HB3 -0.04 -0.01 -0.01 -0.04 1.80 1.70 3iamB1 ARG 24 HG2 -0.00 -0.02 -0.08 -0.04 1.67 1.53 3iamB1 ARG 24 HG3 0.00 0.09 -0.07 -0.04 1.67 1.65 3iamB1 ARG 24 HD2 0.00 -0.00 -0.06 -0.04 3.22 3.12 3iamB1 ARG 24 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.17 3iamB1 ALA 25 H -0.20 0.34 -0.60 -0.55 8.40 7.39 3iamB1 ALA 25 HA -0.29 0.00 0.33 -0.75 4.34 3.62 3iamB1 ALA 25 HB3 -0.83 0.04 0.06 -0.04 1.41 0.64 3iamB1 ALA 26 H -0.34 0.51 -0.44 -0.55 8.40 7.58 3iamB1 ALA 26 HA -0.33 0.06 0.25 -0.75 4.34 3.57 3iamB1 ALA 26 HB3 -0.68 0.02 0.03 -0.04 1.41 0.74 3iamB1 ILE 27 H -0.16 0.48 -0.43 -0.55 8.25 7.59 3iamB1 ILE 27 HA -0.09 -0.04 0.28 -0.75 4.18 3.58 3iamB1 ILE 27 HB -0.07 0.07 0.11 -0.04 1.89 1.96 3iamB1 ILE 27 HG12 -0.03 -0.06 -0.00 -0.04 1.49 1.36 3iamB1 ILE 27 HG13 -0.06 0.14 0.15 -0.04 1.21 1.40 3iamB1 ILE 27 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 3iamB1 ILE 27 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 3iamB1 MET 28 H -0.09 0.25 -0.11 -0.55 8.47 7.98 3iamB1 MET 28 HA -0.02 -0.01 0.34 -0.75 4.52 4.08 3iamB1 MET 28 HB2 -0.05 0.14 0.13 -0.04 2.15 2.33 3iamB1 MET 28 HB3 -0.03 -0.03 0.01 -0.04 2.03 1.94 3iamB1 MET 28 HG2 -0.14 -0.03 0.01 -0.04 2.63 2.42 3iamB1 MET 28 HG3 -0.08 0.05 0.06 -0.04 2.56 2.54 3iamB1 MET 28 HE3 -0.23 -0.01 -0.02 -0.04 2.10 1.80 3iamB1 PRO 29 HA 0.11 -0.00 0.36 -0.51 4.44 4.40 3iamB1 PRO 29 HB2 0.05 0.02 -0.07 -0.04 2.28 2.24 3iamB1 PRO 29 HB3 0.08 -0.00 0.07 -0.04 2.02 2.13 3iamB1 PRO 29 HG2 -0.10 0.31 0.03 -0.04 2.03 2.23 3iamB1 PRO 29 HG3 0.04 0.05 -0.00 -0.04 2.03 2.08 3iamB1 PRO 29 HD2 -0.08 0.11 0.02 -0.04 3.68 3.68 3iamB1 PRO 29 HD3 0.01 0.07 0.08 -0.04 3.65 3.77 3iamB1 LEU 30 H -0.01 0.49 -0.42 -0.55 8.37 7.89 3iamB1 LEU 30 HA 0.23 0.03 0.54 -0.75 4.35 4.40 3iamB1 LEU 30 HB2 -0.03 0.08 0.14 -0.04 1.64 1.79 3iamB1 LEU 30 HB3 0.05 -0.11 -0.02 -0.04 1.64 1.52 3iamB1 LEU 30 HG -0.15 0.36 -0.02 -0.04 1.64 1.80 3iamB1 LEU 30 HD13 -0.20 -0.04 -0.13 -0.04 0.93 0.52 3iamB1 LEU 30 HD23 -0.31 -0.03 -0.08 -0.04 0.89 0.43 3iamB1 LEU 31 H -0.07 0.58 0.16 -0.55 8.37 8.50 3iamB1 LEU 31 HA -0.22 -0.05 0.45 -0.75 4.35 3.77 3iamB1 LEU 31 HB2 -0.38 0.18 0.16 -0.04 1.64 1.56 3iamB1 LEU 31 HB3 -1.07 -0.03 -0.08 -0.04 1.64 0.42 3iamB1 LEU 31 HG -0.39 0.01 -0.04 -0.04 1.64 1.17 3iamB1 LEU 31 HD13 -0.30 -0.01 -0.04 -0.04 0.93 0.54 3iamB1 LEU 31 HD23 -0.10 0.09 -0.00 -0.04 0.89 0.83 3iamB1 ARG 32 H 0.06 0.72 -0.20 -0.55 8.46 8.48 3iamB1 ARG 32 HA 0.40 -0.01 0.29 -0.75 4.34 4.27 3iamB1 ARG 32 HB2 0.19 -0.00 -0.03 -0.04 1.90 2.01 3iamB1 ARG 32 HB3 0.16 0.30 0.07 -0.04 1.80 2.29 3iamB1 ARG 32 HG2 0.12 0.00 -0.06 -0.04 1.67 1.69 3iamB1 ARG 32 HG3 0.16 -0.03 -0.14 -0.04 1.67 1.62 3iamB1 ARG 32 HD2 0.13 -0.02 -0.04 -0.04 3.22 3.24 3iamB1 ARG 32 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.14 3iamB1 ARG 33 H 0.12 0.35 -0.27 -0.55 8.46 8.10 3iamB1 ARG 33 HA 0.03 0.01 0.36 -0.75 4.34 3.99 3iamB1 ARG 33 HB2 0.10 0.11 0.24 -0.04 1.90 2.31 3iamB1 ARG 33 HB3 0.02 -0.06 -0.06 -0.04 1.80 1.66 3iamB1 ARG 33 HG2 -0.13 -0.02 0.02 -0.04 1.67 1.51 3iamB1 ARG 33 HG3 -0.52 0.05 0.04 -0.04 1.67 1.21 3iamB1 ARG 33 HD2 -1.20 -0.03 -0.01 -0.04 3.22 1.95 3iamB1 ARG 33 HD3 -0.84 -0.04 -0.02 -0.04 3.22 2.28 3iamB1 VAL 34 H -0.06 0.60 0.05 -0.55 8.24 8.27 3iamB1 VAL 34 HA -0.71 -0.03 0.39 -0.75 4.13 3.03 3iamB1 VAL 34 HB -0.36 0.07 0.10 -0.04 2.12 1.89 3iamB1 VAL 34 HG13 -0.80 -0.02 -0.01 -0.04 0.97 0.10 3iamB1 VAL 34 HG23 -0.40 0.09 0.04 -0.04 0.95 0.63 3iamB1 GLN 35 H -0.12 0.65 -0.25 -0.55 8.47 8.21 3iamB1 GLN 35 HA -0.13 -0.12 0.25 -0.75 4.36 3.61 3iamB1 GLN 35 HB2 0.10 0.21 0.06 -0.04 2.15 2.48 3iamB1 GLN 35 HB3 0.08 0.05 -0.10 -0.04 2.02 2.01 3iamB1 GLN 35 HG2 -0.15 -0.11 -0.10 -0.04 2.40 2.00 3iamB1 GLN 35 HG3 0.04 -0.05 -0.08 -0.04 2.39 2.26 3iamB1 GLN 35 HE21 -0.17 0.09 -0.13 -0.04 6.97 6.73 3iamB1 GLN 35 HE22 -0.06 -0.02 -0.30 -0.04 7.69 7.27 3iamB1 GLN 36 H 0.08 0.50 -0.03 -0.55 8.47 8.47 3iamB1 GLN 36 HA 0.09 0.03 0.39 -0.75 4.36 4.11 3iamB1 GLN 36 HB2 0.08 -0.06 0.08 -0.04 2.15 2.20 3iamB1 GLN 36 HB3 0.14 -0.04 0.08 -0.04 2.02 2.16 3iamB1 GLN 36 HG2 0.06 0.22 0.26 -0.04 2.40 2.90 3iamB1 GLN 36 HG3 0.03 -0.03 -0.04 -0.04 2.39 2.31 3iamB1 GLN 36 HE21 0.08 -0.04 -0.05 -0.04 6.97 6.92 3iamB1 GLN 36 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 3iamB1 GLU 37 H -0.01 0.48 -0.34 -0.55 8.60 8.18 3iamB1 GLU 37 HA 0.02 0.05 0.71 -0.75 4.29 4.31 3iamB1 GLU 37 HB2 0.10 0.10 0.17 -0.04 2.09 2.42 3iamB1 GLU 37 HB3 0.15 -0.07 0.00 -0.04 1.99 2.04 3iamB1 GLU 37 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.27 3iamB1 GLU 37 HG3 0.18 -0.09 -0.04 -0.04 2.34 2.35 3iamB1 GLU 38 H -0.12 0.69 0.23 -0.55 8.60 8.85 3iamB1 GLU 38 HA -0.04 0.17 0.70 -0.75 4.29 4.37 3iamB1 GLU 38 HB2 -0.38 0.08 0.09 -0.04 2.09 1.84 3iamB1 GLU 38 HB3 -0.32 -0.05 0.12 -0.04 1.99 1.70 3iamB1 GLU 38 HG2 -0.07 0.02 -0.08 -0.04 2.34 2.17 3iamB1 GLU 38 HG3 -0.24 0.01 0.05 -0.04 2.34 2.13 3iamB1 GLY 39 H -0.04 0.60 0.13 -0.55 8.43 8.58 3iamB1 GLY 39 HA2 0.03 0.07 0.33 -0.51 4.01 3.93 3iamB1 GLY 39 HA3 0.13 0.13 0.52 -0.51 4.01 4.28 3iamB1 TRP 40 H -0.12 0.12 -0.31 -0.55 7.97 7.11 3iamB1 TRP 40 HA -0.23 0.08 0.36 -0.75 4.62 4.08 3iamB1 TRP 40 HB2 -0.16 -0.04 -0.36 -0.04 3.23 2.63 3iamB1 TRP 40 HB3 -0.14 0.33 -0.22 -0.04 3.23 3.16 3iamB1 TRP 40 HD1 -0.10 0.18 -0.32 -0.04 7.22 6.94 3iamB1 TRP 40 HE1 -0.07 0.03 -0.06 -0.04 10.20 10.06 3iamB1 TRP 40 HE3 -0.08 0.08 -0.70 -0.04 7.59 6.85 3iamB1 TRP 40 HZ2 -0.04 -0.00 -0.06 -0.04 7.44 7.30 3iamB1 TRP 40 HZ3 -0.02 0.05 -0.12 -0.04 7.13 6.99 3iamB1 TRP 40 HH2 -0.03 -0.05 -0.04 -0.04 7.19 7.03 3iamB1 ILE 41 H -0.26 0.65 0.18 -0.55 8.25 8.27 3iamB1 ILE 41 HA -0.53 0.08 0.85 -0.75 4.18 3.82 3iamB1 ILE 41 HB -0.92 0.06 0.06 -0.04 1.89 1.05 3iamB1 ILE 41 HG12 -0.41 -0.05 -0.07 -0.04 1.49 0.92 3iamB1 ILE 41 HG13 -0.40 -0.06 -0.29 -0.04 1.21 0.42 3iamB1 ILE 41 HG23 -0.28 -0.02 -0.22 -0.04 0.93 0.37 3iamB1 ILE 41 HD13 -0.60 0.02 -0.09 -0.04 0.88 0.17 3iamB1 ARG 42 H -0.71 0.16 0.11 -0.55 8.46 7.47 3iamB1 ARG 42 HA -0.22 0.26 0.58 -0.75 4.34 4.20 3iamB1 ARG 42 HB2 -0.42 -0.13 0.08 -0.04 1.90 1.38 3iamB1 ARG 42 HB3 -0.25 -0.02 0.10 -0.04 1.80 1.58 3iamB1 ARG 42 HG2 -0.92 0.06 -0.02 -0.04 1.67 0.74 3iamB1 ARG 42 HG3 -2.14 0.06 -0.13 -0.04 1.67 -0.58 3iamB1 ARG 42 HD2 -0.51 -0.09 0.02 -0.04 3.22 2.60 3iamB1 ARG 42 HD3 -0.33 -0.00 -0.00 -0.04 3.22 2.84 3iamB1 PRO 43 HA 0.03 0.09 0.43 -0.51 4.44 4.49 3iamB1 PRO 43 HB2 0.02 0.02 0.01 -0.04 2.28 2.29 3iamB1 PRO 43 HB3 0.06 0.08 0.12 -0.04 2.02 2.24 3iamB1 PRO 43 HG2 0.03 -0.03 0.13 -0.04 2.03 2.12 3iamB1 PRO 43 HG3 0.08 0.12 0.11 -0.04 2.03 2.30 3iamB1 PRO 43 HD2 0.07 0.13 0.27 -0.04 3.68 4.11 3iamB1 PRO 43 HD3 0.14 0.27 0.19 -0.04 3.65 4.22 3iamB1 GLU 44 H -0.06 0.20 -0.15 -0.55 8.60 8.05 3iamB1 GLU 44 HA -0.02 0.05 0.42 -0.75 4.29 3.99 3iamB1 GLU 44 HB2 -0.08 0.04 -0.03 -0.04 2.09 1.98 3iamB1 GLU 44 HB3 -0.03 0.06 0.04 -0.04 1.99 2.02 3iamB1 GLU 44 HG2 -0.03 0.08 0.02 -0.04 2.34 2.37 3iamB1 GLU 44 HG3 -0.01 0.01 0.03 -0.04 2.34 2.32 3iamB1 ARG 45 H -0.16 0.27 -0.39 -0.55 8.46 7.63 3iamB1 ARG 45 HA -0.11 0.02 0.46 -0.75 4.34 3.95 3iamB1 ARG 45 HB2 -0.27 0.31 0.08 -0.04 1.90 1.97 3iamB1 ARG 45 HB3 -0.30 -0.02 0.02 -0.04 1.80 1.46 3iamB1 ARG 45 HG2 -0.35 -0.08 0.06 -0.04 1.67 1.26 3iamB1 ARG 45 HG3 -0.52 0.05 0.11 -0.04 1.67 1.26 3iamB1 ARG 45 HD2 -0.65 0.09 0.02 -0.04 3.22 2.65 3iamB1 ARG 45 HD3 -0.48 -0.06 0.05 -0.04 3.22 2.69 3iamB1 ILE 46 H -0.06 0.38 -0.30 -0.55 8.25 7.73 3iamB1 ILE 46 HA -0.01 0.07 0.54 -0.75 4.18 4.02 3iamB1 ILE 46 HB 0.02 0.14 0.12 -0.04 1.89 2.13 3iamB1 ILE 46 HG12 -0.02 -0.03 -0.11 -0.04 1.49 1.29 3iamB1 ILE 46 HG13 0.01 0.09 -0.14 -0.04 1.21 1.13 3iamB1 ILE 46 HG23 0.04 -0.03 -0.20 -0.04 0.93 0.70 3iamB1 ILE 46 HD13 0.17 0.00 -0.14 -0.04 0.88 0.87 3iamB1 GLU 47 H -0.00 0.44 -0.01 -0.55 8.60 8.49 3iamB1 GLU 47 HA 0.02 0.01 0.51 -0.75 4.29 4.07 3iamB1 GLU 47 HB2 0.01 0.08 0.13 -0.04 2.09 2.27 3iamB1 GLU 47 HB3 0.02 -0.01 0.05 -0.04 1.99 2.01 3iamB1 GLU 47 HG2 0.02 -0.06 0.04 -0.04 2.34 2.29 3iamB1 GLU 47 HG3 0.01 0.14 0.03 -0.04 2.34 2.48 3iamB1 GLU 48 H 0.02 0.49 -0.25 -0.55 8.60 8.32 3iamB1 GLU 48 HA 0.06 0.05 0.51 -0.75 4.29 4.16 3iamB1 GLU 48 HB2 0.06 0.07 0.13 -0.04 2.09 2.32 3iamB1 GLU 48 HB3 0.08 0.11 0.19 -0.04 1.99 2.34 3iamB1 GLU 48 HG2 0.29 0.04 -0.22 -0.04 2.34 2.40 3iamB1 GLU 48 HG3 0.15 0.00 -0.02 -0.04 2.34 2.44 3iamB1 ILE 49 H 0.07 0.57 -0.04 -0.55 8.25 8.30 3iamB1 ILE 49 HA 0.07 -0.03 0.31 -0.75 4.18 3.77 3iamB1 ILE 49 HB 0.02 0.08 0.13 -0.04 1.89 2.09 3iamB1 ILE 49 HG12 0.22 -0.10 0.03 -0.04 1.49 1.60 3iamB1 ILE 49 HG13 0.08 0.39 0.14 -0.04 1.21 1.77 3iamB1 ILE 49 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 3iamB1 ILE 49 HD13 0.04 -0.00 -0.12 -0.04 0.88 0.76 3iamB1 ALA 50 H 0.03 0.46 -0.45 -0.55 8.40 7.90 3iamB1 ALA 50 HA 0.03 -0.05 0.36 -0.75 4.34 3.92 3iamB1 ALA 50 HB3 0.02 0.10 -0.09 -0.04 1.41 1.40 3iamB1 ARG 51 H 0.04 0.41 -0.15 -0.55 8.46 8.21 3iamB1 ARG 51 HA 0.02 0.01 0.38 -0.75 4.34 3.99 3iamB1 ARG 51 HB2 0.04 0.15 0.23 -0.04 1.90 2.29 3iamB1 ARG 51 HB3 0.03 -0.06 0.00 -0.04 1.80 1.73 3iamB1 ARG 51 HG2 0.02 -0.05 0.05 -0.04 1.67 1.65 3iamB1 ARG 51 HG3 0.03 0.15 0.12 -0.04 1.67 1.93 3iamB1 ARG 51 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 3iamB1 ARG 51 HD3 0.02 -0.04 0.00 -0.04 3.22 3.17 3iamB1 LEU 52 H 0.06 0.35 -0.21 -0.55 8.37 8.01 3iamB1 LEU 52 HA 0.02 0.06 0.49 -0.75 4.35 4.16 3iamB1 LEU 52 HB2 0.08 0.02 0.11 -0.04 1.64 1.81 3iamB1 LEU 52 HB3 0.16 -0.01 -0.03 -0.04 1.64 1.71 3iamB1 LEU 52 HG 0.08 0.12 -0.14 -0.04 1.64 1.67 3iamB1 LEU 52 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.72 3iamB1 LEU 52 HD23 0.06 -0.02 -0.10 -0.04 0.89 0.79 3iamB1 VAL 53 H 0.10 0.49 0.03 -0.55 8.24 8.31 3iamB1 VAL 53 HA 0.28 0.01 0.29 -0.75 4.13 3.96 3iamB1 VAL 53 HB 0.04 0.11 0.05 -0.04 2.12 2.29 3iamB1 VAL 53 HG13 0.03 -0.04 -0.40 -0.04 0.97 0.51 3iamB1 VAL 53 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.88 3iamB1 GLY 54 H 0.04 0.40 -0.52 -0.55 8.43 7.80 3iamB1 GLY 54 HA2 0.01 0.06 0.23 -0.51 4.01 3.80 3iamB1 GLY 54 HA3 0.01 0.06 0.54 -0.51 4.01 4.12 3iamB1 THR 55 H 0.02 0.63 0.16 -0.55 8.28 8.55 3iamB1 THR 55 HA 0.01 0.11 0.54 -0.75 4.39 4.29 3iamB1 THR 55 HB 0.01 0.12 -0.24 -0.04 4.32 4.16 3iamB1 THR 55 HG23 0.02 0.03 -0.16 -0.04 1.22 1.06 3iamB1 THR 56 H 0.01 0.07 0.11 -0.55 8.28 7.93 3iamB1 THR 56 HA 0.01 0.21 0.37 -0.75 4.39 4.23 3iamB1 THR 56 HB 0.01 0.08 0.11 -0.04 4.32 4.48 3iamB1 THR 56 HG23 0.01 0.03 0.08 -0.04 1.22 1.30 3iamB1 PRO 57 HA 0.03 0.16 0.47 -0.51 4.44 4.58 3iamB1 PRO 57 HB2 0.02 -0.07 0.12 -0.04 2.28 2.32 3iamB1 PRO 57 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 3iamB1 PRO 57 HG2 0.02 0.06 0.11 -0.04 2.03 2.17 3iamB1 PRO 57 HG3 0.02 0.12 0.13 -0.04 2.03 2.25 3iamB1 PRO 57 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 3iamB1 PRO 57 HD3 0.02 0.25 0.19 -0.04 3.65 4.06 3iamB1 THR 58 H 0.02 0.16 -0.07 -0.55 8.28 7.84 3iamB1 THR 58 HA 0.03 0.07 0.27 -0.75 4.39 4.01 3iamB1 THR 58 HB 0.02 -0.08 0.05 -0.04 4.32 4.27 3iamB1 THR 58 HG23 0.02 0.03 -0.12 -0.04 1.22 1.10 3iamB1 GLU 59 H 0.02 0.04 -0.28 -0.55 8.60 7.84 3iamB1 GLU 59 HA 0.02 0.02 0.33 -0.75 4.29 3.92 3iamB1 GLU 59 HB2 0.02 0.06 0.08 -0.04 2.09 2.21 3iamB1 GLU 59 HB3 0.02 0.05 -0.04 -0.04 1.99 1.98 3iamB1 GLU 59 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 3iamB1 GLU 59 HG3 0.01 0.03 0.03 -0.04 2.34 2.38 3iamB1 VAL 60 H 0.03 0.44 -0.17 -0.55 8.24 7.99 3iamB1 VAL 60 HA 0.04 -0.01 0.35 -0.75 4.13 3.75 3iamB1 VAL 60 HB 0.03 0.18 0.15 -0.04 2.12 2.44 3iamB1 VAL 60 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 3iamB1 VAL 60 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 3iamB1 MET 61 H 0.05 0.50 -0.14 -0.55 8.47 8.34 3iamB1 MET 61 HA 0.12 0.03 0.31 -0.75 4.52 4.22 3iamB1 MET 61 HB2 0.06 -0.05 -0.01 -0.04 2.15 2.12 3iamB1 MET 61 HB3 0.04 0.04 0.03 -0.04 2.03 2.09 3iamB1 MET 61 HG2 0.01 0.01 -0.12 -0.04 2.63 2.50 3iamB1 MET 61 HG3 0.11 0.00 0.01 -0.04 2.56 2.65 3iamB1 MET 61 HE3 0.02 -0.01 -0.07 -0.04 2.10 2.00 3iamB1 GLY 62 H 0.05 0.56 -0.14 -0.55 8.43 8.36 3iamB1 GLY 62 HA2 0.05 0.03 0.38 -0.51 4.01 3.96 3iamB1 GLY 62 HA3 0.05 0.02 0.26 -0.51 4.01 3.84 3iamB1 VAL 63 H 0.09 0.47 -0.09 -0.55 8.24 8.16 3iamB1 VAL 63 HA 0.14 0.02 0.46 -0.75 4.13 4.00 3iamB1 VAL 63 HB 0.10 0.12 0.13 -0.04 2.12 2.44 3iamB1 VAL 63 HG13 0.17 -0.02 -0.11 -0.04 0.97 0.97 3iamB1 VAL 63 HG23 0.04 0.05 0.03 -0.04 0.95 1.03 3iamB1 ALA 64 H 0.17 0.59 -0.16 -0.55 8.40 8.45 3iamB1 ALA 64 HA 0.35 -0.03 0.35 -0.75 4.34 4.25 3iamB1 ALA 64 HB3 0.28 0.01 0.07 -0.04 1.41 1.72 3iamB1 SER 65 H 0.13 0.47 -0.27 -0.55 8.46 8.24 3iamB1 SER 65 HA -0.08 0.14 0.41 -0.75 4.49 4.20 3iamB1 SER 65 HB2 -0.19 -0.05 0.12 -0.04 3.95 3.79 3iamB1 SER 65 HB3 -0.28 -0.03 0.07 -0.04 3.93 3.65 3iamB1 PHE 66 H 0.36 0.34 -0.59 -0.55 8.34 7.90 3iamB1 PHE 66 HA -0.09 0.03 0.49 -0.75 4.62 4.29 3iamB1 PHE 66 HB2 -0.07 0.08 0.12 -0.04 3.15 3.25 3iamB1 PHE 66 HB3 -0.35 0.12 0.10 -0.04 3.06 2.88 3iamB1 PHE 66 HD2 -0.66 0.01 -0.12 -0.04 7.28 6.47 3iamB1 PHE 66 HE2 -0.16 -0.04 -0.01 -0.04 7.38 7.12 3iamB1 PHE 66 HZ -0.10 -0.04 0.00 -0.04 7.32 7.14 3iamB1 TYR 67 H 0.48 0.29 -0.19 -0.55 8.29 8.32 3iamB1 TYR 67 HA 0.11 0.09 0.66 -0.75 4.56 4.66 3iamB1 TYR 67 HB2 0.09 0.10 0.07 -0.04 3.06 3.28 3iamB1 TYR 67 HB3 -0.06 -0.14 0.08 -0.04 2.98 2.81 3iamB1 TYR 67 HD2 0.25 0.09 0.04 -0.04 7.15 7.48 3iamB1 TYR 67 HE2 0.11 0.02 0.00 -0.04 6.85 6.94 3iamB1 SER 68 H 0.13 0.05 0.16 -0.55 8.46 8.25 3iamB1 SER 68 HA 0.08 0.22 0.53 -0.75 4.49 4.57 3iamB1 SER 68 HB2 0.08 -0.07 0.09 -0.04 3.95 4.02 3iamB1 SER 68 HB3 0.06 0.06 0.01 -0.04 3.93 4.02 3iamB1 TYR 69 H 0.11 -0.04 -0.04 -0.55 8.29 7.76 3iamB1 TYR 69 HA 0.04 0.10 0.17 -0.75 4.56 4.12 3iamB1 TYR 69 HB2 -0.06 -0.04 0.05 -0.04 3.06 2.97 3iamB1 TYR 69 HB3 -0.38 -0.07 0.01 -0.04 2.98 2.50 3iamB1 TYR 69 HD2 -0.09 -0.02 -0.10 -0.04 7.15 6.90 3iamB1 TYR 69 HE2 0.14 0.11 -0.05 -0.04 6.85 7.01 3iamB1 TYR 70 H -0.01 0.02 -0.45 -0.55 8.29 7.29 3iamB1 TYR 70 HA -0.22 0.03 0.41 -0.75 4.56 4.03 3iamB1 TYR 70 HB2 0.44 0.15 0.01 -0.04 3.06 3.62 3iamB1 TYR 70 HB3 -0.11 -0.02 -0.09 -0.04 2.98 2.72 3iamB1 TYR 70 HD2 0.17 0.22 -0.06 -0.04 7.15 7.44 3iamB1 TYR 70 HE2 0.05 0.01 -0.12 -0.04 6.85 6.74 3iamB1 GLN 71 H -0.08 0.13 0.18 -0.55 8.47 8.15 3iamB1 GLN 71 HA 0.19 0.17 0.82 -0.75 4.36 4.78 3iamB1 GLN 71 HB2 -0.02 0.08 0.13 -0.04 2.15 2.29 3iamB1 GLN 71 HB3 -0.05 0.02 0.09 -0.04 2.02 2.05 3iamB1 GLN 71 HG2 -0.17 0.04 0.03 -0.04 2.40 2.26 3iamB1 GLN 71 HG3 -0.31 0.04 0.00 -0.04 2.39 2.08 3iamB1 GLN 71 HE21 0.13 -0.02 -0.15 -0.04 6.97 6.88 3iamB1 GLN 71 HE22 -0.07 0.31 -0.12 -0.04 7.69 7.78 3iamB1 PHE 72 H 0.32 0.20 0.13 -0.55 8.34 8.43 3iamB1 PHE 72 HA 0.26 0.14 0.77 -0.75 4.62 5.04 3iamB1 PHE 72 HB2 0.08 0.01 0.04 -0.04 3.15 3.24 3iamB1 PHE 72 HB3 0.12 -0.03 0.14 -0.04 3.06 3.25 3iamB1 PHE 72 HD2 0.09 0.03 -0.18 -0.04 7.28 7.18 3iamB1 PHE 72 HE2 0.14 0.04 -0.17 -0.04 7.38 7.35 3iamB1 PHE 72 HZ 0.11 -0.05 -0.32 -0.04 7.32 7.02 3iamB1 VAL 73 H 0.07 0.22 -0.08 -0.55 8.24 7.90 3iamB1 VAL 73 HA -0.51 0.11 0.52 -0.75 4.13 3.50 3iamB1 VAL 73 HB -0.26 0.10 0.04 -0.04 2.12 1.95 3iamB1 VAL 73 HG13 -0.04 -0.03 -0.11 -0.04 0.97 0.76 3iamB1 VAL 73 HG23 -0.06 -0.01 -0.06 -0.04 0.95 0.77 3iamB1 PRO 74 HA -0.99 0.05 0.30 -0.51 4.44 3.29 3iamB1 PRO 74 HB2 -0.40 0.01 0.01 -0.04 2.28 1.86 3iamB1 PRO 74 HB3 -0.42 0.06 -0.02 -0.04 2.02 1.61 3iamB1 PRO 74 HG2 -0.60 0.00 0.05 -0.04 2.03 1.44 3iamB1 PRO 74 HG3 -1.22 0.04 0.02 -0.04 2.03 0.83 3iamB1 PRO 74 HD2 -0.80 0.09 0.18 -0.04 3.68 3.10 3iamB1 PRO 74 HD3 -2.78 0.10 0.02 -0.04 3.65 0.95 3iamB1 THR 75 H -0.18 0.25 0.14 -0.55 8.28 7.94 3iamB1 THR 75 HA -0.13 0.11 0.84 -0.75 4.39 4.45 3iamB1 THR 75 HB -0.22 0.06 -0.02 -0.04 4.32 4.11 3iamB1 THR 75 HG23 -0.06 0.06 -0.01 -0.04 1.22 1.17 3iamB1 GLY 76 H 0.02 0.06 -0.11 -0.55 8.43 7.85 3iamB1 GLY 76 HA2 -0.04 0.17 0.00 -0.51 4.01 3.64 3iamB1 GLY 76 HA3 0.04 -0.13 -0.29 -0.51 4.01 3.11 3iamB1 LYS 77 H -0.11 0.08 0.38 -0.55 8.42 8.22 3iamB1 LYS 77 HA -0.20 0.10 0.48 -0.75 4.32 3.95 3iamB1 LYS 77 HB2 -0.20 0.05 0.14 -0.04 1.87 1.82 3iamB1 LYS 77 HB3 -0.33 -0.06 0.16 -0.04 1.79 1.52 3iamB1 LYS 77 HG2 -1.04 -0.03 -0.08 -0.04 1.46 0.28 3iamB1 LYS 77 HG3 -0.31 0.01 0.08 -0.04 1.46 1.20 3iamB1 LYS 77 HD2 -0.13 -0.00 -0.00 -0.04 1.69 1.51 3iamB1 LYS 77 HD3 -0.12 0.01 -0.03 -0.04 1.68 1.51 3iamB1 LYS 77 HE2 -0.16 -0.03 -0.01 -0.04 2.99 2.75 3iamB1 LYS 77 HE3 -0.12 -0.01 0.01 -0.04 2.99 2.82 3iamB1 TYR 78 H 0.04 0.64 0.02 -0.55 8.29 8.44 3iamB1 TYR 78 HA 0.11 0.12 0.72 -0.75 4.56 4.76 3iamB1 TYR 78 HB2 0.24 -0.02 0.17 -0.04 3.06 3.40 3iamB1 TYR 78 HB3 0.16 -0.06 -0.02 -0.04 2.98 3.02 3iamB1 TYR 78 HD2 -0.06 -0.03 -0.03 -0.04 7.15 6.98 3iamB1 TYR 78 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 3iamB1 HIS 79 H 0.25 0.22 -0.07 -0.55 8.41 8.26 3iamB1 HIS 79 HA 0.13 -0.00 0.68 -0.75 4.63 4.68 3iamB1 HIS 79 HB2 0.06 0.02 -0.07 -0.04 3.26 3.24 3iamB1 HIS 79 HB3 0.09 0.03 0.17 -0.04 3.20 3.44 3iamB1 HIS 79 HD2 0.06 0.01 -0.08 -0.04 6.97 6.92 3iamB1 HIS 79 HE1 0.08 0.10 -0.35 -0.04 7.75 7.54 3iamB1 LEU 80 H 0.09 0.41 0.34 -0.55 8.37 8.66 3iamB1 LEU 80 HA 0.02 0.08 0.40 -0.75 4.35 4.09 3iamB1 LEU 80 HB2 -0.01 -0.11 0.13 -0.04 1.64 1.61 3iamB1 LEU 80 HB3 0.00 -0.07 -0.02 -0.04 1.64 1.51 3iamB1 LEU 80 HG 0.08 0.13 0.16 -0.04 1.64 1.97 3iamB1 LEU 80 HD13 -0.20 -0.03 -0.05 -0.04 0.93 0.61 3iamB1 LEU 80 HD23 0.17 -0.02 -0.11 -0.04 0.89 0.88 3iamB1 GLN 81 H -0.02 0.62 0.31 -0.55 8.47 8.83 3iamB1 GLN 81 HA -0.04 0.31 0.93 -0.75 4.36 4.81 3iamB1 GLN 81 HB2 -0.01 -0.03 0.16 -0.04 2.15 2.23 3iamB1 GLN 81 HB3 -0.01 -0.13 -0.09 -0.04 2.02 1.75 3iamB1 GLN 81 HG2 -0.02 -0.04 -0.18 -0.04 2.40 2.12 3iamB1 GLN 81 HG3 -0.27 0.20 -0.35 -0.04 2.39 1.93 3iamB1 GLN 81 HE21 0.34 -0.00 -0.05 -0.04 6.97 7.22 3iamB1 GLN 81 HE22 0.26 -0.00 -0.12 -0.04 7.69 7.79 3iamB1 VAL 82 H 0.14 0.63 0.26 -0.55 8.24 8.72 3iamB1 VAL 82 HA 0.04 0.11 0.70 -0.75 4.13 4.23 3iamB1 VAL 82 HB 0.36 -0.01 0.13 -0.04 2.12 2.55 3iamB1 VAL 82 HG13 0.16 0.00 -0.12 -0.04 0.97 0.97 3iamB1 VAL 82 HG23 0.25 0.01 -0.07 -0.04 0.95 1.10 3iamB1 CYS 83 H -0.03 0.55 0.33 -0.55 8.50 8.80 3iamB1 CYS 83 HA -0.07 0.12 0.47 -0.75 4.58 4.35 3iamB1 CYS 83 HB2 -0.09 0.09 0.05 -0.04 2.97 2.97 3iamB1 CYS 83 HB3 -0.05 -0.10 0.11 -0.04 2.97 2.89 3iamB1 ALA 84 H -0.07 0.06 0.29 -0.55 8.40 8.13 3iamB1 ALA 84 HA -0.08 0.20 0.89 -0.75 4.34 4.60 3iamB1 ALA 84 HB3 -0.18 0.04 0.01 -0.04 1.41 1.24 3iamB1 THR 85 H -0.05 -0.09 0.22 -0.55 8.28 7.81 3iamB1 THR 85 HA -0.04 0.24 0.42 -0.75 4.39 4.25 3iamB1 THR 85 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 3iamB1 THR 85 HG23 -0.03 0.06 0.11 -0.04 1.22 1.32 3iamB1 LEU 86 H -0.02 0.22 0.19 -0.55 8.37 8.22 3iamB1 LEU 86 HA -0.01 0.11 0.41 -0.75 4.35 4.10 3iamB1 LEU 86 HB2 -0.01 0.08 0.18 -0.04 1.64 1.85 3iamB1 LEU 86 HB3 -0.01 -0.08 0.14 -0.04 1.64 1.66 3iamB1 LEU 86 HG 0.00 0.01 -0.18 -0.04 1.64 1.43 3iamB1 LEU 86 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 3iamB1 LEU 86 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 3iamB1 SER 87 H -0.00 0.08 -0.04 -0.55 8.46 7.96 3iamB1 SER 87 HA 0.01 0.15 0.45 -0.75 4.49 4.34 3iamB1 SER 87 HB2 0.01 -0.12 0.13 -0.04 3.95 3.93 3iamB1 SER 87 HB3 0.02 0.14 0.01 -0.04 3.93 4.06 3iamB1 CYS 88 H -0.01 0.14 0.00 -0.55 8.50 8.09 3iamB1 CYS 88 HA -0.00 0.11 0.51 -0.75 4.58 4.44 3iamB1 CYS 88 HB2 -0.02 0.04 -0.09 -0.04 2.97 2.86 3iamB1 CYS 88 HB3 -0.01 0.10 -0.05 -0.04 2.97 2.96 3iamB1 LYS 89 H -0.01 0.34 -0.58 -0.55 8.42 7.62 3iamB1 LYS 89 HA -0.00 -0.12 0.65 -0.75 4.32 4.10 3iamB1 LYS 89 HB2 -0.02 0.15 -0.07 -0.04 1.87 1.89 3iamB1 LYS 89 HB3 -0.01 0.08 0.06 -0.04 1.79 1.88 3iamB1 LYS 89 HG2 -0.00 0.06 -0.26 -0.04 1.46 1.22 3iamB1 LYS 89 HG3 -0.00 -0.11 0.04 -0.04 1.46 1.35 3iamB1 LYS 89 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 3iamB1 LYS 89 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 3iamB1 LYS 89 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 3iamB1 LYS 89 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3iamB1 LEU 90 H 0.00 0.75 0.07 -0.55 8.37 8.64 3iamB1 LEU 90 HA 0.00 0.03 0.42 -0.75 4.35 4.04 3iamB1 LEU 90 HB2 0.01 0.10 0.17 -0.04 1.64 1.88 3iamB1 LEU 90 HB3 0.01 -0.01 0.12 -0.04 1.64 1.71 3iamB1 LEU 90 HG 0.00 0.11 0.09 -0.04 1.64 1.80 3iamB1 LEU 90 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.84 3iamB1 LEU 90 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 3iamB1 ALA 91 H 0.00 -0.07 -0.96 -0.55 8.40 6.84 3iamB1 ALA 91 HA 0.01 0.16 0.62 -0.75 4.34 4.38 3iamB1 ALA 91 HB3 0.00 0.03 -0.13 -0.04 1.41 1.28 3iamB1 GLY 92 H 0.01 0.10 -0.10 -0.55 8.43 7.90 3iamB1 GLY 92 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 3iamB1 GLY 92 HA3 0.01 0.21 0.85 -0.51 4.01 4.57 3iamB1 ALA 93 H 0.01 0.45 0.40 -0.55 8.40 8.72 3iamB1 ALA 93 HA 0.05 0.07 0.34 -0.75 4.34 4.04 3iamB1 ALA 93 HB3 0.01 0.04 -0.06 -0.04 1.41 1.35 3iamB1 GLU 94 H 0.03 0.10 -0.12 -0.55 8.60 8.06 3iamB1 GLU 94 HA 0.09 0.10 0.48 -0.75 4.29 4.21 3iamB1 GLU 94 HB2 0.03 -0.03 0.12 -0.04 2.09 2.18 3iamB1 GLU 94 HB3 0.06 0.05 -0.01 -0.04 1.99 2.05 3iamB1 GLU 94 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 3iamB1 GLU 94 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.33 3iamB1 GLU 95 H 0.06 0.11 -0.10 -0.55 8.60 8.12 3iamB1 GLU 95 HA 0.08 0.01 0.39 -0.75 4.29 4.02 3iamB1 GLU 95 HB2 0.03 0.15 0.12 -0.04 2.09 2.35 3iamB1 GLU 95 HB3 0.03 -0.00 0.06 -0.04 1.99 2.04 3iamB1 GLU 95 HG2 0.03 0.01 0.05 -0.04 2.34 2.38 3iamB1 GLU 95 HG3 0.03 -0.10 0.09 -0.04 2.34 2.32 3iamB1 LEU 96 H 0.08 0.65 -0.16 -0.55 8.37 8.39 3iamB1 LEU 96 HA 0.07 -0.00 0.44 -0.75 4.35 4.11 3iamB1 LEU 96 HB2 0.04 0.03 0.02 -0.04 1.64 1.69 3iamB1 LEU 96 HB3 0.10 0.05 0.16 -0.04 1.64 1.90 3iamB1 LEU 96 HG 0.14 0.02 -0.28 -0.04 1.64 1.48 3iamB1 LEU 96 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.85 3iamB1 LEU 96 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 3iamB1 TRP 97 H 0.29 0.63 -0.08 -0.55 7.97 8.26 3iamB1 TRP 97 HA -0.00 0.01 0.40 -0.75 4.62 4.27 3iamB1 TRP 97 HB2 -0.01 0.04 0.14 -0.04 3.23 3.36 3iamB1 TRP 97 HB3 -0.00 0.09 0.23 -0.04 3.23 3.51 3iamB1 TRP 97 HD1 -0.01 -0.01 -0.15 -0.04 7.22 7.02 3iamB1 TRP 97 HE1 -0.01 0.00 -0.03 -0.04 10.20 10.12 3iamB1 TRP 97 HE3 -0.02 0.01 -0.01 -0.04 7.59 7.52 3iamB1 TRP 97 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.39 3iamB1 TRP 97 HZ3 -0.04 0.10 -0.17 -0.04 7.13 6.98 3iamB1 TRP 97 HH2 -0.01 0.02 -0.26 -0.04 7.19 6.89 3iamB1 ASP 98 H 0.20 0.59 0.00 -0.55 8.40 8.64 3iamB1 ASP 98 HA -0.04 0.03 0.46 -0.75 4.63 4.32 3iamB1 ASP 98 HB2 0.08 0.04 0.15 -0.04 2.71 2.94 3iamB1 ASP 98 HB3 0.04 -0.02 0.00 -0.04 2.70 2.69 3iamB1 TYR 99 H 0.13 0.66 -0.07 -0.55 8.29 8.46 3iamB1 TYR 99 HA -0.07 -0.02 0.34 -0.75 4.56 4.05 3iamB1 TYR 99 HB2 -0.03 -0.03 0.12 -0.04 3.06 3.08 3iamB1 TYR 99 HB3 -0.05 0.13 0.13 -0.04 2.98 3.15 3iamB1 TYR 99 HD2 -0.06 0.02 -0.09 -0.04 7.15 6.98 3iamB1 TYR 99 HE2 -0.06 0.00 -0.04 -0.04 6.85 6.72 3iamB1 LEU 100 H -0.09 0.47 -0.33 -0.55 8.37 7.88 3iamB1 LEU 100 HA -0.27 0.01 0.50 -0.75 4.35 3.84 3iamB1 LEU 100 HB2 -0.10 0.09 0.10 -0.04 1.64 1.68 3iamB1 LEU 100 HB3 -0.43 0.04 0.20 -0.04 1.64 1.41 3iamB1 LEU 100 HG -0.36 0.01 -0.17 -0.04 1.64 1.07 3iamB1 LEU 100 HD13 -0.22 -0.02 -0.02 -0.04 0.93 0.63 3iamB1 LEU 100 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.66 3iamB1 THR 101 H -0.66 0.71 0.14 -0.55 8.28 7.93 3iamB1 THR 101 HA -0.43 0.06 0.46 -0.75 4.39 3.72 3iamB1 THR 101 HB -0.45 0.02 0.13 -0.04 4.32 3.98 3iamB1 THR 101 HG23 -0.18 0.14 -0.06 -0.04 1.22 1.08 3iamB1 GLU 102 H -0.27 0.55 -0.38 -0.55 8.60 7.95 3iamB1 GLU 102 HA -0.14 0.02 0.46 -0.75 4.29 3.88 3iamB1 GLU 102 HB2 -0.15 0.37 0.10 -0.04 2.09 2.37 3iamB1 GLU 102 HB3 -0.22 -0.00 0.04 -0.04 1.99 1.77 3iamB1 GLU 102 HG2 -0.09 -0.01 -0.06 -0.04 2.34 2.14 3iamB1 GLU 102 HG3 -0.07 -0.03 -0.00 -0.04 2.34 2.19 3iamB1 THR 103 H -0.41 0.52 0.02 -0.55 8.28 7.86 3iamB1 THR 103 HA -0.24 -0.02 0.38 -0.75 4.39 3.75 3iamB1 THR 103 HB -0.45 0.08 0.23 -0.04 4.32 4.13 3iamB1 THR 103 HG23 -0.21 -0.03 -0.13 -0.04 1.22 0.82 3iamB1 LEU 104 H -0.25 0.56 -0.10 -0.55 8.37 8.03 3iamB1 LEU 104 HA -0.09 0.04 0.57 -0.75 4.35 4.11 3iamB1 LEU 104 HB2 -0.18 0.05 0.03 -0.04 1.64 1.49 3iamB1 LEU 104 HB3 -0.07 -0.07 -0.04 -0.04 1.64 1.42 3iamB1 LEU 104 HG -0.27 0.09 0.04 -0.04 1.64 1.45 3iamB1 LEU 104 HD13 -0.26 -0.02 -0.10 -0.04 0.93 0.51 3iamB1 LEU 104 HD23 -0.17 -0.01 -0.06 -0.04 0.89 0.61 3iamB1 GLY 105 H -0.16 0.29 -0.34 -0.55 8.43 7.68 3iamB1 GLY 105 HA2 -0.09 0.04 0.36 -0.51 4.01 3.81 3iamB1 GLY 105 HA3 -0.06 0.03 0.59 -0.51 4.01 4.05 3iamB1 ILE 106 H -0.13 0.27 0.12 -0.55 8.25 7.96 3iamB1 ILE 106 HA -0.03 0.14 0.89 -0.75 4.18 4.42 3iamB1 ILE 106 HB -0.06 -0.06 -0.17 -0.04 1.89 1.57 3iamB1 ILE 106 HG12 -0.01 0.09 -0.45 -0.04 1.49 1.08 3iamB1 ILE 106 HG13 -0.05 -0.12 -0.91 -0.04 1.21 0.09 3iamB1 ILE 106 HG23 0.01 0.10 -0.18 -0.04 0.93 0.81 3iamB1 ILE 106 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 3iamB1 GLY 107 H 0.00 0.16 0.13 -0.55 8.43 8.18 3iamB1 GLY 107 HA2 0.07 0.17 0.78 -0.51 4.01 4.52 3iamB1 GLY 107 HA3 0.08 -0.02 0.30 -0.51 4.01 3.85 3iamB1 PRO 108 HA 0.18 0.30 0.38 -0.51 4.44 4.80 3iamB1 PRO 108 HB2 0.07 -0.23 0.23 -0.04 2.28 2.31 3iamB1 PRO 108 HB3 0.10 0.08 0.16 -0.04 2.02 2.32 3iamB1 PRO 108 HG2 0.10 0.01 0.09 -0.04 2.03 2.19 3iamB1 PRO 108 HG3 0.13 0.02 0.12 -0.04 2.03 2.26 3iamB1 PRO 108 HD2 0.18 0.07 0.19 -0.04 3.68 4.08 3iamB1 PRO 108 HD3 0.38 0.12 0.16 -0.04 3.65 4.27 3iamB1 GLY 109 H 0.05 0.02 0.08 -0.55 8.43 8.03 3iamB1 GLY 109 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 3iamB1 GLY 109 HA3 0.01 -0.07 0.35 -0.51 4.01 3.79 3iamB1 GLU 110 H 0.03 0.41 -0.39 -0.55 8.60 8.11 3iamB1 GLU 110 HA -0.02 0.12 0.78 -0.75 4.29 4.42 3iamB1 GLU 110 HB2 0.00 -0.02 0.01 -0.04 2.09 2.04 3iamB1 GLU 110 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 3iamB1 GLU 110 HG2 -0.00 0.00 -0.06 -0.04 2.34 2.23 3iamB1 GLU 110 HG3 0.01 -0.14 -0.12 -0.04 2.34 2.05 3iamB1 VAL 111 H -0.02 0.17 0.19 -0.55 8.24 8.03 3iamB1 VAL 111 HA 0.03 0.25 1.01 -0.75 4.13 4.66 3iamB1 VAL 111 HB -0.04 0.06 -0.10 -0.04 2.12 2.00 3iamB1 VAL 111 HG13 -0.05 0.01 0.01 -0.04 0.97 0.90 3iamB1 VAL 111 HG23 -0.01 0.04 -0.24 -0.04 0.95 0.70 3iamB1 THR 112 H 0.06 0.53 0.23 -0.55 8.28 8.55 3iamB1 THR 112 HA 0.02 0.18 0.35 -0.75 4.39 4.19 3iamB1 THR 112 HB 0.14 0.15 0.23 -0.04 4.32 4.79 3iamB1 THR 112 HG23 0.03 -0.10 0.03 -0.04 1.22 1.14 3iamB1 PRO 113 HA -0.01 0.15 0.47 -0.51 4.44 4.53 3iamB1 PRO 113 HB2 -0.01 0.02 0.01 -0.04 2.28 2.27 3iamB1 PRO 113 HB3 -0.01 0.04 0.16 -0.04 2.02 2.17 3iamB1 PRO 113 HG2 0.01 -0.05 0.14 -0.04 2.03 2.09 3iamB1 PRO 113 HG3 0.00 0.08 0.12 -0.04 2.03 2.20 3iamB1 PRO 113 HD2 0.02 0.10 0.29 -0.04 3.68 4.05 3iamB1 PRO 113 HD3 0.00 0.20 0.22 -0.04 3.65 4.03 3iamB1 ASP 114 H -0.00 0.04 -0.26 -0.55 8.40 7.64 3iamB1 ASP 114 HA -0.02 0.12 0.30 -0.75 4.63 4.28 3iamB1 ASP 114 HB2 -0.07 -0.09 -0.07 -0.04 2.71 2.44 3iamB1 ASP 114 HB3 -0.03 0.07 0.09 -0.04 2.70 2.79 3iamB1 GLY 115 H -0.03 0.24 -0.47 -0.55 8.43 7.63 3iamB1 GLY 115 HA2 -0.04 0.11 0.16 -0.51 4.01 3.73 3iamB1 GLY 115 HA3 -0.05 0.18 0.55 -0.51 4.01 4.18 3iamB1 LEU 116 H -0.12 -0.04 -0.13 -0.55 8.37 7.53 3iamB1 LEU 116 HA -0.15 -0.14 1.07 -0.75 4.35 4.38 3iamB1 LEU 116 HB2 -0.21 0.03 0.05 -0.04 1.64 1.48 3iamB1 LEU 116 HB3 -0.18 0.12 -0.16 -0.04 1.64 1.37 3iamB1 LEU 116 HG -1.55 0.01 -0.21 -0.04 1.64 -0.15 3iamB1 LEU 116 HD13 -0.18 0.04 -0.07 -0.04 0.93 0.68 3iamB1 LEU 116 HD23 -0.22 -0.03 -0.03 -0.04 0.89 0.57 3iamB1 PHE 117 H -0.02 -0.02 0.09 -0.55 8.34 7.84 3iamB1 PHE 117 HA 0.10 0.45 1.28 -0.75 4.62 5.70 3iamB1 PHE 117 HB2 0.00 -0.09 0.14 -0.04 3.15 3.16 3iamB1 PHE 117 HB3 0.00 0.07 -0.02 -0.04 3.06 3.08 3iamB1 PHE 117 HD2 0.05 0.10 0.06 -0.04 7.28 7.44 3iamB1 PHE 117 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.29 3iamB1 PHE 117 HZ -0.04 0.08 -0.02 -0.04 7.32 7.29 3iamB1 SER 118 H 0.29 0.57 0.31 -0.55 8.46 9.08 3iamB1 SER 118 HA 0.15 0.27 0.93 -0.75 4.49 5.08 3iamB1 SER 118 HB2 0.16 -0.22 -0.11 -0.04 3.95 3.74 3iamB1 SER 118 HB3 0.53 0.03 -0.01 -0.04 3.93 4.43 3iamB1 VAL 119 H 0.15 0.37 0.14 -0.55 8.24 8.35 3iamB1 VAL 119 HA 0.03 0.36 1.15 -0.75 4.13 4.91 3iamB1 VAL 119 HB -0.02 -0.06 -0.12 -0.04 2.12 1.88 3iamB1 VAL 119 HG13 -0.20 -0.01 -0.10 -0.04 0.97 0.62 3iamB1 VAL 119 HG23 -0.05 0.03 -0.23 -0.04 0.95 0.67 3iamB1 GLN 120 H 0.27 0.37 0.29 -0.55 8.47 8.85 3iamB1 GLN 120 HA 0.28 -0.03 0.60 -0.75 4.36 4.44 3iamB1 GLN 120 HB2 0.30 0.13 -0.05 -0.04 2.15 2.48 3iamB1 GLN 120 HB3 -0.10 0.08 -0.20 -0.04 2.02 1.75 3iamB1 GLN 120 HG2 0.05 -0.03 -0.35 -0.04 2.40 2.03 3iamB1 GLN 120 HG3 0.07 -0.10 0.08 -0.04 2.39 2.41 3iamB1 GLN 120 HE21 0.18 0.06 -0.05 -0.04 6.97 7.11 3iamB1 GLN 120 HE22 0.19 -0.05 0.00 -0.04 7.69 7.79 3iamB1 LYS 121 H -0.12 0.10 0.18 -0.55 8.42 8.03 3iamB1 LYS 121 HA -0.27 0.19 0.86 -0.75 4.32 4.35 3iamB1 LYS 121 HB2 -0.35 -0.02 0.10 -0.04 1.87 1.56 3iamB1 LYS 121 HB3 -0.38 -0.03 0.04 -0.04 1.79 1.39 3iamB1 LYS 121 HG2 -1.68 0.04 -0.01 -0.04 1.46 -0.23 3iamB1 LYS 121 HG3 -1.53 -0.01 0.01 -0.04 1.46 -0.11 3iamB1 LYS 121 HD2 -0.56 -0.01 -0.00 -0.04 1.69 1.08 3iamB1 LYS 121 HD3 -0.61 -0.03 -0.02 -0.04 1.68 0.98 3iamB1 LYS 121 HE2 -1.81 0.01 -0.02 -0.04 2.99 1.13 3iamB1 LYS 121 HE3 -1.70 0.03 -0.01 -0.04 2.99 1.26 3iamB1 VAL 122 H -0.13 0.49 0.31 -0.55 8.24 8.36 3iamB1 VAL 122 HA -0.05 0.18 0.73 -0.75 4.13 4.24 3iamB1 VAL 122 HB -0.05 -0.05 -0.33 -0.04 2.12 1.64 3iamB1 VAL 122 HG13 -0.01 0.05 0.00 -0.04 0.97 0.97 3iamB1 VAL 122 HG23 -0.00 0.04 -0.42 -0.04 0.95 0.53 3iamB1 GLU 123 H -0.03 0.25 0.11 -0.55 8.60 8.39 3iamB1 GLU 123 HA -0.05 -0.01 0.99 -0.75 4.29 4.46 3iamB1 GLU 123 HB2 -0.02 0.11 0.05 -0.04 2.09 2.19 3iamB1 GLU 123 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.96 3iamB1 GLU 123 HG2 -0.04 0.06 -0.05 -0.04 2.34 2.27 3iamB1 GLU 123 HG3 -0.04 0.06 -0.00 -0.04 2.34 2.32 3iamB1 CYS 124 H -0.03 0.03 0.18 -0.55 8.50 8.14 3iamB1 CYS 124 HA -0.02 -0.15 0.40 -0.75 4.58 4.05 3iamB1 CYS 124 HB2 -0.00 -0.05 0.17 -0.04 2.97 3.05 3iamB1 CYS 124 HB3 0.01 0.14 0.11 -0.04 2.97 3.19 3iamB1 LEU 125 H -0.05 -0.02 0.07 -0.55 8.37 7.83 3iamB1 LEU 125 HA 0.00 0.28 0.41 -0.75 4.35 4.28 3iamB1 LEU 125 HB2 -0.23 -0.15 -0.01 -0.04 1.64 1.21 3iamB1 LEU 125 HB3 -0.54 0.08 -0.01 -0.04 1.64 1.12 3iamB1 LEU 125 HG -0.14 -0.06 -0.17 -0.04 1.64 1.24 3iamB1 LEU 125 HD13 -0.41 0.02 -0.18 -0.04 0.93 0.32 3iamB1 LEU 125 HD23 -0.08 0.05 -0.06 -0.04 0.89 0.76 3iamB1 GLY 126 H 0.06 -0.15 -0.26 -0.55 8.43 7.53 3iamB1 GLY 126 HA2 0.08 -0.02 0.22 -0.51 4.01 3.77 3iamB1 GLY 126 HA3 0.12 0.29 0.64 -0.51 4.01 4.55 3iamB1 SER 127 H 0.11 -0.07 -0.14 -0.55 8.46 7.81 3iamB1 SER 127 HA 0.29 0.22 0.47 -0.75 4.49 4.71 3iamB1 SER 127 HB2 -0.01 0.05 0.08 -0.04 3.95 4.03 3iamB1 SER 127 HB3 0.20 0.19 -0.14 -0.04 3.93 4.14 3iamB1 CYS 128 H 0.17 0.22 -0.06 -0.55 8.50 8.28 3iamB1 CYS 128 HA 0.03 0.03 0.00 -0.75 4.58 3.89 3iamB1 CYS 128 HB2 0.08 0.13 -0.06 -0.04 2.97 3.09 3iamB1 CYS 128 HB3 0.04 -0.06 0.04 -0.04 2.97 2.95 3iamB1 HIS 129 H 0.59 0.08 -0.35 -0.55 8.41 8.19 3iamB1 HIS 129 HA 0.04 0.10 0.44 -0.75 4.63 4.46 3iamB1 HIS 129 HB2 0.06 0.01 -0.03 -0.04 3.26 3.26 3iamB1 HIS 129 HB3 0.03 -0.01 0.01 -0.04 3.20 3.19 3iamB1 HIS 129 HD2 0.04 -0.12 -0.57 -0.04 6.97 6.28 3iamB1 HIS 129 HE1 0.01 0.05 -0.00 -0.04 7.75 7.76 3iamB1 THR 130 H -0.49 0.31 -0.49 -0.55 8.28 7.07 3iamB1 THR 130 HA -0.23 0.24 0.85 -0.75 4.39 4.50 3iamB1 THR 130 HB -0.33 -0.02 0.05 -0.04 4.32 3.98 3iamB1 THR 130 HG23 -0.59 0.02 -0.25 -0.04 1.22 0.35 3iamB1 ALA 131 H -0.03 0.27 -0.36 -0.55 8.40 7.74 3iamB1 ALA 131 HA -0.05 0.04 0.52 -0.75 4.34 4.10 3iamB1 ALA 131 HB3 -0.01 -0.04 -0.03 -0.04 1.41 1.29 3iamB1 PRO 132 HA -0.02 -0.10 0.37 -0.51 4.44 4.19 3iamB1 PRO 132 HB2 0.00 0.08 -0.11 -0.04 2.28 2.21 3iamB1 PRO 132 HB3 0.00 -0.00 -0.07 -0.04 2.02 1.91 3iamB1 PRO 132 HG2 -0.01 -0.06 -0.04 -0.04 2.03 1.88 3iamB1 PRO 132 HG3 -0.00 0.13 -0.08 -0.04 2.03 2.04 3iamB1 PRO 132 HD2 -0.01 0.13 0.27 -0.04 3.68 4.04 3iamB1 PRO 132 HD3 -0.00 0.17 -0.09 -0.04 3.65 3.69 3iamB1 VAL 133 H -0.03 0.07 0.18 -0.55 8.24 7.90 3iamB1 VAL 133 HA -0.05 0.33 0.95 -0.75 4.13 4.61 3iamB1 VAL 133 HB -0.09 -0.19 0.04 -0.04 2.12 1.83 3iamB1 VAL 133 HG13 -0.29 0.01 -0.28 -0.04 0.97 0.37 3iamB1 VAL 133 HG23 -0.04 -0.03 -0.21 -0.04 0.95 0.64 3iamB1 ILE 134 H -0.05 0.41 0.14 -0.55 8.25 8.19 3iamB1 ILE 134 HA -0.06 0.25 0.81 -0.75 4.18 4.42 3iamB1 ILE 134 HB -0.00 0.04 0.04 -0.04 1.89 1.92 3iamB1 ILE 134 HG12 0.01 0.11 -0.17 -0.04 1.49 1.39 3iamB1 ILE 134 HG13 -0.00 -0.04 -0.38 -0.04 1.21 0.75 3iamB1 ILE 134 HG23 0.01 0.01 -0.33 -0.04 0.93 0.58 3iamB1 ILE 134 HD13 0.02 0.00 -0.14 -0.04 0.88 0.72 3iamB1 GLN 135 H -0.08 0.57 0.22 -0.55 8.47 8.62 3iamB1 GLN 135 HA 0.07 0.07 0.79 -0.75 4.36 4.54 3iamB1 GLN 135 HB2 -0.20 -0.09 -0.04 -0.04 2.15 1.78 3iamB1 GLN 135 HB3 -0.04 0.06 0.06 -0.04 2.02 2.06 3iamB1 GLN 135 HG2 0.13 0.14 -0.48 -0.04 2.40 2.14 3iamB1 GLN 135 HG3 0.18 0.05 -0.16 -0.04 2.39 2.42 3iamB1 GLN 135 HE21 0.25 -0.03 -0.14 -0.04 6.97 7.02 3iamB1 GLN 135 HE22 0.30 0.18 -0.23 -0.04 7.69 7.90 3iamB1 VAL 136 H 0.12 0.16 -0.01 -0.55 8.24 7.96 3iamB1 VAL 136 HA 0.10 0.19 0.67 -0.75 4.13 4.34 3iamB1 VAL 136 HB 0.14 -0.06 0.07 -0.04 2.12 2.23 3iamB1 VAL 136 HG13 0.26 0.01 -0.22 -0.04 0.97 0.98 3iamB1 VAL 136 HG23 0.07 0.01 -0.16 -0.04 0.95 0.83 3iamB1 ASN 137 H 0.16 -0.18 0.10 -0.55 8.53 8.07 3iamB1 ASN 137 HA 0.21 0.45 1.04 -0.75 4.76 5.71 3iamB1 ASN 137 HB2 0.16 -0.13 0.15 -0.04 2.88 3.03 3iamB1 ASN 137 HB3 0.17 0.05 0.05 -0.04 2.79 3.02 3iamB1 ASN 137 HD21 0.12 0.07 -0.03 -0.04 7.03 7.16 3iamB1 ASN 137 HD22 0.15 0.03 0.05 -0.04 7.74 7.93 3iamB1 ASP 138 H 0.16 0.12 0.09 -0.55 8.40 8.23 3iamB1 ASP 138 HA 0.15 0.15 0.01 -0.75 4.63 4.19 3iamB1 ASP 138 HB2 -0.00 -0.02 0.17 -0.04 2.71 2.81 3iamB1 ASP 138 HB3 0.19 0.12 0.11 -0.04 2.70 3.09 3iamB1 GLU 139 H 0.14 -0.19 0.14 -0.55 8.60 8.13 3iamB1 GLU 139 HA 0.08 0.19 0.73 -0.75 4.29 4.53 3iamB1 GLU 139 HB2 0.12 -0.04 0.06 -0.04 2.09 2.18 3iamB1 GLU 139 HB3 0.08 0.10 0.12 -0.04 1.99 2.25 3iamB1 GLU 139 HG2 0.13 -0.18 0.12 -0.04 2.34 2.37 3iamB1 GLU 139 HG3 0.12 0.02 0.06 -0.04 2.34 2.50 3iamB1 PRO 140 HA -0.04 0.00 0.42 -0.51 4.44 4.31 3iamB1 PRO 140 HB2 0.02 0.08 0.02 -0.04 2.28 2.36 3iamB1 PRO 140 HB3 -0.04 0.01 0.10 -0.04 2.02 2.05 3iamB1 PRO 140 HG2 0.02 0.04 0.10 -0.04 2.03 2.14 3iamB1 PRO 140 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 3iamB1 PRO 140 HD2 0.05 0.06 0.21 -0.04 3.68 3.96 3iamB1 PRO 140 HD3 0.04 0.17 0.24 -0.04 3.65 4.05 3iamB1 TYR 141 H -0.13 0.03 0.12 -0.55 8.29 7.77 3iamB1 TYR 141 HA 0.02 0.06 0.20 -0.75 4.56 4.09 3iamB1 TYR 141 HB2 -0.00 -0.02 -0.07 -0.04 3.06 2.93 3iamB1 TYR 141 HB3 -0.00 -0.03 -0.14 -0.04 2.98 2.77 3iamB1 TYR 141 HD2 0.01 0.02 -0.09 -0.04 7.15 7.04 3iamB1 TYR 141 HE2 0.01 0.01 -0.20 -0.04 6.85 6.63 3iamB1 VAL 142 H 0.10 0.71 0.26 -0.55 8.24 8.77 3iamB1 VAL 142 HA 0.05 0.17 0.81 -0.75 4.13 4.42 3iamB1 VAL 142 HB 0.02 -0.06 0.23 -0.04 2.12 2.27 3iamB1 VAL 142 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 3iamB1 VAL 142 HG23 0.05 0.01 -0.06 -0.04 0.95 0.91 3iamB1 GLU 143 H 0.04 0.23 -0.08 -0.55 8.60 8.24 3iamB1 GLU 143 HA -0.01 0.00 0.53 -0.75 4.29 4.06 3iamB1 GLU 143 HB2 -0.05 0.04 -0.02 -0.04 2.09 2.02 3iamB1 GLU 143 HB3 -0.10 0.10 0.08 -0.04 1.99 2.03 3iamB1 GLU 143 HG2 0.12 -0.09 -0.10 -0.04 2.34 2.23 3iamB1 GLU 143 HG3 0.11 -0.01 -0.20 -0.04 2.34 2.19 3iamB1 CYS 144 H -0.07 0.39 0.09 -0.55 8.50 8.35 3iamB1 CYS 144 HA -0.06 0.10 -0.08 -0.75 4.58 3.79 3iamB1 CYS 144 HB2 -0.06 0.19 0.11 -0.04 2.97 3.17 3iamB1 CYS 144 HB3 -0.04 -0.07 0.10 -0.04 2.97 2.92 3iamB1 VAL 145 H -0.02 0.53 -0.05 -0.55 8.24 8.14 3iamB1 VAL 145 HA -0.02 0.08 0.26 -0.75 4.13 3.70 3iamB1 VAL 145 HB -0.01 -0.09 -0.00 -0.04 2.12 1.98 3iamB1 VAL 145 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.71 3iamB1 VAL 145 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 3iamB1 THR 146 H -0.02 0.45 0.32 -0.55 8.28 8.48 3iamB1 THR 146 HA -0.03 0.17 0.68 -0.75 4.39 4.46 3iamB1 THR 146 HB -0.02 -0.03 0.14 -0.04 4.32 4.37 3iamB1 THR 146 HG23 0.00 0.13 0.03 -0.04 1.22 1.34 3iamB1 ARG 147 H -0.08 0.19 0.12 -0.55 8.46 8.14 3iamB1 ARG 147 HA -0.17 0.10 0.27 -0.75 4.34 3.79 3iamB1 ARG 147 HB2 -0.17 0.03 0.14 -0.04 1.90 1.86 3iamB1 ARG 147 HB3 -0.14 -0.04 0.08 -0.04 1.80 1.66 3iamB1 ARG 147 HG2 -0.35 0.01 -0.08 -0.04 1.67 1.22 3iamB1 ARG 147 HG3 -0.66 0.03 0.02 -0.04 1.67 1.02 3iamB1 ARG 147 HD2 -0.46 0.04 -0.01 -0.04 3.22 2.74 3iamB1 ARG 147 HD3 -0.27 -0.00 0.01 -0.04 3.22 2.92 3iamB1 ALA 148 H -0.06 0.06 -0.16 -0.55 8.40 7.70 3iamB1 ALA 148 HA -0.04 0.07 0.38 -0.75 4.34 3.99 3iamB1 ALA 148 HB3 -0.03 0.00 0.04 -0.04 1.41 1.39 3iamB1 ARG 149 H -0.03 0.01 -0.22 -0.55 8.46 7.67 3iamB1 ARG 149 HA -0.01 0.05 0.35 -0.75 4.34 3.96 3iamB1 ARG 149 HB2 -0.02 -0.12 0.24 -0.04 1.90 1.95 3iamB1 ARG 149 HB3 -0.01 0.03 -0.07 -0.04 1.80 1.70 3iamB1 ARG 149 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 3iamB1 ARG 149 HG3 -0.01 -0.13 0.01 -0.04 1.67 1.51 3iamB1 ARG 149 HD2 -0.01 0.32 0.17 -0.04 3.22 3.65 3iamB1 ARG 149 HD3 -0.01 -0.00 -0.13 -0.04 3.22 3.04 3iamB1 LEU 150 H -0.03 0.75 -0.17 -0.55 8.37 8.36 3iamB1 LEU 150 HA -0.02 -0.00 0.20 -0.75 4.35 3.78 3iamB1 LEU 150 HB2 -0.02 0.03 -0.14 -0.04 1.64 1.47 3iamB1 LEU 150 HB3 -0.03 0.05 0.01 -0.04 1.64 1.63 3iamB1 LEU 150 HG 0.02 -0.00 -0.11 -0.04 1.64 1.51 3iamB1 LEU 150 HD13 0.08 -0.01 -0.22 -0.04 0.93 0.74 3iamB1 LEU 150 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 3iamB1 GLU 151 H -0.02 0.57 -0.12 -0.55 8.60 8.49 3iamB1 GLU 151 HA 0.02 -0.00 0.40 -0.75 4.29 3.95 3iamB1 GLU 151 HB2 -0.01 0.17 0.15 -0.04 2.09 2.35 3iamB1 GLU 151 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.92 3iamB1 GLU 151 HG2 0.09 -0.02 0.04 -0.04 2.34 2.42 3iamB1 GLU 151 HG3 0.08 -0.01 0.02 -0.04 2.34 2.40 3iamB1 ALA 152 H -0.01 0.43 -0.24 -0.55 8.40 8.03 3iamB1 ALA 152 HA -0.00 -0.02 0.49 -0.75 4.34 4.05 3iamB1 ALA 152 HB3 -0.01 0.09 0.17 -0.04 1.41 1.62 3iamB1 LEU 153 H -0.02 0.53 -0.02 -0.55 8.37 8.32 3iamB1 LEU 153 HA -0.02 0.00 0.28 -0.75 4.35 3.86 3iamB1 LEU 153 HB2 -0.02 0.02 0.03 -0.04 1.64 1.63 3iamB1 LEU 153 HB3 -0.03 0.11 0.06 -0.04 1.64 1.74 3iamB1 LEU 153 HG -0.01 -0.01 -0.06 -0.04 1.64 1.53 3iamB1 LEU 153 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 3iamB1 LEU 153 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.82 3iamB1 LEU 154 H -0.04 0.44 -0.39 -0.55 8.37 7.84 3iamB1 LEU 154 HA -0.07 0.02 0.38 -0.75 4.35 3.92 3iamB1 LEU 154 HB2 -0.06 0.10 0.17 -0.04 1.64 1.81 3iamB1 LEU 154 HB3 -0.13 -0.04 -0.01 -0.04 1.64 1.42 3iamB1 LEU 154 HG -0.12 0.16 -0.01 -0.04 1.64 1.62 3iamB1 LEU 154 HD13 -0.15 -0.02 -0.07 -0.04 0.93 0.65 3iamB1 LEU 154 HD23 -0.55 -0.01 -0.05 -0.04 0.89 0.23 3iamB1 ALA 155 H -0.00 0.63 0.07 -0.55 8.40 8.55 3iamB1 ALA 155 HA 0.04 -0.01 0.37 -0.75 4.34 3.99 3iamB1 ALA 155 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 3iamB1 GLY 156 H -0.00 0.68 -0.27 -0.55 8.43 8.29 3iamB1 GLY 156 HA2 0.00 -0.03 0.44 -0.51 4.01 3.92 3iamB1 GLY 156 HA3 -0.01 0.08 0.23 -0.51 4.01 3.80 3iamB1 LEU 157 H -0.04 0.54 -0.05 -0.55 8.37 8.28 3iamB1 LEU 157 HA -0.20 0.14 0.37 -0.75 4.35 3.90 3iamB1 LEU 157 HB2 0.02 0.06 0.13 -0.04 1.64 1.81 3iamB1 LEU 157 HB3 -0.90 -0.05 0.03 -0.04 1.64 0.67 3iamB1 LEU 157 HG -0.12 0.40 0.15 -0.04 1.64 2.03 3iamB1 LEU 157 HD13 -0.20 -0.04 -0.05 -0.04 0.93 0.60 3iamB1 LEU 157 HD23 -0.36 -0.02 -0.08 -0.04 0.89 0.39 3iamB1 ARG 158 H 0.09 0.66 -0.14 -0.55 8.46 8.51 3iamB1 ARG 158 HA 0.03 -0.02 0.34 -0.75 4.34 3.94 3iamB1 ARG 158 HB2 0.17 0.27 0.07 -0.04 1.90 2.36 3iamB1 ARG 158 HB3 0.07 0.03 -0.06 -0.04 1.80 1.80 3iamB1 ARG 158 HG2 0.09 -0.02 0.04 -0.04 1.67 1.73 3iamB1 ARG 158 HG3 0.27 -0.06 0.00 -0.04 1.67 1.85 3iamB1 ARG 158 HD2 0.12 0.00 -0.13 -0.04 3.22 3.17 3iamB1 ARG 158 HD3 0.08 -0.02 -0.04 -0.04 3.22 3.20 3iamB1 ALA 159 H 0.02 0.34 -0.48 -0.55 8.40 7.73 3iamB1 ALA 159 HA 0.02 0.05 0.66 -0.75 4.34 4.32 3iamB1 ALA 159 HB3 0.02 -0.01 0.14 -0.04 1.41 1.51 3iamB1 GLY 160 H 0.02 0.34 -0.24 -0.55 8.43 8.00 3iamB1 GLY 160 HA2 0.07 0.05 0.25 -0.51 4.01 3.86 3iamB1 GLY 160 HA3 0.04 0.10 0.71 -0.51 4.01 4.35 3iamB1 LYS 161 H 0.01 0.24 -0.03 -0.55 8.42 8.10 3iamB1 LYS 161 HA 0.03 -0.02 0.47 -0.75 4.32 4.04 3iamB1 LYS 161 HB2 0.00 -0.03 -0.05 -0.04 1.87 1.76 3iamB1 LYS 161 HB3 0.01 0.15 0.02 -0.04 1.79 1.94 3iamB1 LYS 161 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 3iamB1 LYS 161 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 3iamB1 LYS 161 HD2 0.01 -0.05 0.06 -0.04 1.69 1.66 3iamB1 LYS 161 HD3 0.01 0.06 0.09 -0.04 1.68 1.80 3iamB1 LYS 161 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3iamB1 LYS 161 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 3iamB1 ARG 162 H 0.04 0.07 0.16 -0.55 8.46 8.17 3iamB1 ARG 162 HA 0.10 0.13 0.61 -0.75 4.34 4.43 3iamB1 ARG 162 HB2 0.06 -0.11 0.03 -0.04 1.90 1.84 3iamB1 ARG 162 HB3 0.06 0.08 0.12 -0.04 1.80 2.03 3iamB1 ARG 162 HG2 0.04 0.03 0.17 -0.04 1.67 1.86 3iamB1 ARG 162 HG3 0.04 -0.06 0.00 -0.04 1.67 1.61 3iamB1 ARG 162 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 3iamB1 ARG 162 HD3 0.03 0.04 0.04 -0.04 3.22 3.30 3iamB1 LEU 163 H 0.10 0.14 0.11 -0.55 8.37 8.17 3iamB1 LEU 163 HA 0.01 0.14 0.09 -0.75 4.35 3.84 3iamB1 LEU 163 HB2 0.03 0.07 0.05 -0.04 1.64 1.75 3iamB1 LEU 163 HB3 0.09 -0.07 0.11 -0.04 1.64 1.73 3iamB1 LEU 163 HG 0.04 0.02 -0.21 -0.04 1.64 1.45 3iamB1 LEU 163 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 3iamB1 LEU 163 HD23 0.07 0.01 -0.18 -0.04 0.89 0.74 3iamB1 GLU 164 H 0.06 0.04 -0.12 -0.55 8.60 8.03 3iamB1 GLU 164 HA 0.04 0.07 0.35 -0.75 4.29 4.00 3iamB1 GLU 164 HB2 0.03 0.03 0.02 -0.04 2.09 2.13 3iamB1 GLU 164 HB3 0.04 -0.01 0.10 -0.04 1.99 2.08 3iamB1 GLU 164 HG2 0.05 -0.14 -0.08 -0.04 2.34 2.13 3iamB1 GLU 164 HG3 0.03 0.07 -0.16 -0.04 2.34 2.24 3iamB1 GLU 165 H 0.03 0.30 -0.90 -0.55 8.60 7.48 3iamB1 GLU 165 HA 0.02 0.15 0.76 -0.75 4.29 4.46 3iamB1 GLU 165 HB2 0.02 -0.03 0.06 -0.04 2.09 2.09 3iamB1 GLU 165 HB3 0.02 0.00 -0.16 -0.04 1.99 1.81 3iamB1 GLU 165 HG2 0.03 -0.10 -0.09 -0.04 2.34 2.13 3iamB1 GLU 165 HG3 0.02 0.11 0.12 -0.04 2.34 2.55 3iamB1 ILE 166 H 0.01 0.35 -0.00 -0.55 8.25 8.06 3iamB1 ILE 166 HA 0.01 0.12 0.81 -0.75 4.18 4.37 3iamB1 ILE 166 HB 0.00 -0.00 -0.01 -0.04 1.89 1.83 3iamB1 ILE 166 HG12 -0.00 0.05 -0.33 -0.04 1.49 1.17 3iamB1 ILE 166 HG13 0.01 0.06 -0.28 -0.04 1.21 0.96 3iamB1 ILE 166 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.74 3iamB1 ILE 166 HD13 -0.03 -0.03 -0.20 -0.04 0.88 0.58 3iamB1 GLU 167 H 0.01 0.13 0.04 -0.55 8.60 8.23 3iamB1 GLU 167 HA 0.01 0.08 0.49 -0.75 4.29 4.12 3iamB1 GLU 167 HB2 0.01 0.02 -0.05 -0.04 2.09 2.02 3iamB1 GLU 167 HB3 0.01 -0.00 0.02 -0.04 1.99 1.97 3iamB1 GLU 167 HG2 0.01 -0.02 0.12 -0.04 2.34 2.41 3iamB1 GLU 167 HG3 0.00 0.01 0.09 -0.04 2.34 2.40 3iamB1 LEU 168 H 0.01 0.21 0.22 -0.55 8.37 8.27 3iamB1 LEU 168 HA 0.00 0.14 0.88 -0.75 4.35 4.62 3iamB1 LEU 168 HB2 0.01 -0.02 0.13 -0.04 1.64 1.72 3iamB1 LEU 168 HB3 0.00 0.06 -0.00 -0.04 1.64 1.66 3iamB1 LEU 168 HG 0.00 0.09 -0.18 -0.04 1.64 1.51 3iamB1 LEU 168 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3iamB1 LEU 168 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 3iamB1 PRO 169 HA 0.00 0.03 0.39 -0.51 4.44 4.35 3iamB1 PRO 169 HB2 -0.00 -0.04 -0.05 -0.04 2.28 2.15 3iamB1 PRO 169 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 3iamB1 PRO 169 HG2 -0.01 -0.04 -0.06 -0.04 2.03 1.88 3iamB1 PRO 169 HG3 -0.01 0.04 -0.12 -0.04 2.03 1.91 3iamB1 PRO 169 HD2 -0.00 0.11 0.27 -0.04 3.68 4.01 3iamB1 PRO 169 HD3 -0.00 0.18 0.15 -0.04 3.65 3.93 3iamB1 GLY 170 H 0.01 0.01 0.14 -0.55 8.43 8.04 3iamB1 GLY 170 HA2 0.02 -0.04 0.36 -0.51 4.01 3.84 3iamB1 GLY 170 HA3 0.02 0.07 0.46 -0.51 4.01 4.05 3iamB1 LYS 171 H 0.05 0.17 0.19 -0.55 8.42 8.27 3iamB1 LYS 171 HA 0.03 0.23 0.85 -0.75 4.32 4.68 3iamB1 LYS 171 HB2 0.05 -0.00 -0.07 -0.04 1.87 1.82 3iamB1 LYS 171 HB3 0.03 0.07 -0.03 -0.04 1.79 1.82 3iamB1 LYS 171 HG2 0.03 -0.09 -0.03 -0.04 1.46 1.33 3iamB1 LYS 171 HG3 0.06 0.01 0.10 -0.04 1.46 1.58 3iamB1 LYS 171 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 3iamB1 LYS 171 HD3 0.03 0.03 -0.05 -0.04 1.68 1.65 3iamB1 LYS 171 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.94 3iamB1 LYS 171 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 3iamB1 CYS 172 H 0.03 0.24 0.12 -0.55 8.50 8.34 3iamB1 CYS 172 HA -0.02 0.12 0.99 -0.75 4.58 4.92 3iamB1 CYS 172 HB2 -0.02 0.03 -0.07 -0.04 2.97 2.87 3iamB1 CYS 172 HB3 -0.03 0.04 0.03 -0.04 2.97 2.97 3iamB1 GLY 173 H 0.05 0.06 0.14 -0.55 8.43 8.15 3iamB1 GLY 173 HA2 0.15 0.00 0.27 -0.51 4.01 3.92 3iamB1 GLY 173 HA3 0.22 0.09 0.43 -0.51 4.01 4.24 3iamB1 HIS 174 H 0.25 0.08 0.18 -0.55 8.41 8.37 3iamB1 HIS 174 HA 0.11 0.24 0.72 -0.75 4.63 4.95 3iamB1 HIS 174 HB2 0.14 0.05 0.15 -0.04 3.26 3.56 3iamB1 HIS 174 HB3 0.40 -0.34 0.30 -0.04 3.20 3.52 3iamB1 HIS 174 HD2 -0.10 -0.04 0.03 -0.04 6.97 6.82 3iamB1 HIS 174 HE1 0.00 0.02 -0.00 -0.04 7.75 7.73 3iamB1 HIS 175 H 0.79 0.12 0.16 -0.55 8.41 8.93 3iamB1 HIS 175 HA -0.08 0.20 0.73 -0.75 4.63 4.72 3iamB1 HIS 175 HB2 -0.09 0.01 0.14 -0.04 3.26 3.28 3iamB1 HIS 175 HB3 -0.11 0.03 0.07 -0.04 3.20 3.14 3iamB1 HIS 175 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.90 3iamB1 HIS 175 HE1 0.09 0.02 0.02 -0.04 7.75 7.83 3iamB1 VAL 176 H 0.00 0.08 -0.08 -0.55 8.24 7.69 3iamB1 VAL 176 HA -0.03 0.16 0.54 -0.75 4.13 4.03 3iamB1 VAL 176 HB -0.09 0.04 -0.06 -0.04 2.12 1.97 3iamB1 VAL 176 HG13 -0.25 0.03 -0.05 -0.04 0.97 0.66 3iamB1 VAL 176 HG23 -0.50 -0.03 -0.05 -0.04 0.95 0.32 3iamB1 HIS 177 H 0.13 0.29 0.09 -0.55 8.41 8.38 3iamB1 HIS 177 HA 0.04 0.07 0.87 -0.75 4.63 4.85 3iamB1 HIS 177 HB2 0.07 0.00 -0.34 -0.04 3.26 2.96 3iamB1 HIS 177 HB3 0.07 0.10 -0.07 -0.04 3.20 3.26 3iamB1 HIS 177 HD2 -0.01 0.16 0.01 -0.04 6.97 7.09 3iamB1 HIS 177 HE1 0.00 0.20 0.21 -0.04 7.75 8.12 3iamB1 GLU 178 H -0.20 0.18 0.17 -0.55 8.60 8.21 3iamB1 GLU 178 HA -0.16 0.16 0.95 -0.75 4.29 4.48 3iamB1 GLU 178 HB2 -0.06 -0.02 -0.01 -0.04 2.09 1.96 3iamB1 GLU 178 HB3 -0.09 -0.01 0.08 -0.04 1.99 1.93 3iamB1 GLU 178 HG2 -0.06 -0.02 -0.11 -0.04 2.34 2.11 3iamB1 GLU 178 HG3 -0.09 0.14 -0.05 -0.04 2.34 2.31 3iamB1 VAL 179 H -0.14 0.19 0.20 -0.55 8.24 7.93 3iamB1 VAL 179 HA -0.17 0.25 1.01 -0.75 4.13 4.46 3iamB1 VAL 179 HB -0.06 -0.02 -0.01 -0.04 2.12 1.99 3iamB1 VAL 179 HG13 -0.02 -0.01 0.08 -0.04 0.97 0.97 3iamB1 VAL 179 HG23 -0.14 0.03 -0.15 -0.04 0.95 0.65 3iamB1 GLU 180 H -0.04 0.22 0.08 -0.55 8.60 8.31 3iamB1 GLU 180 HA -0.03 0.20 0.54 -0.75 4.29 4.25 3iamB1 GLU 180 HB2 -0.02 0.01 0.04 -0.04 2.09 2.08 3iamB1 GLU 180 HB3 -0.02 0.02 0.06 -0.04 1.99 2.02 3iamB1 GLU 180 HG2 -0.03 0.05 -0.11 -0.04 2.34 2.22 3iamB1 GLU 180 HG3 -0.05 -0.10 -0.85 -0.04 2.34 1.30