============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 2 0.840 -27.169 47.624 176.514 -99.200 -91.000 PHE 9 1.000 -22.721 49.583 167.109 -99.200 -91.000 PHE 16 1.000 -20.939 42.798 175.379 -99.200 -91.000 TYR 20 0.840 -22.159 36.976 173.947 -99.200 -91.000 PHE 36 1.000 7.256 26.946 152.413 -99.200 -91.000 TYR 67 0.840 -2.215 26.077 140.388 -99.200 -91.000 PHE 85 1.000 -20.121 33.312 149.030 -99.200 -91.000 TYR 97 0.840 -11.784 39.510 137.050 -99.200 -91.000 TYR 117 0.840 -25.554 35.798 156.296 -99.200 -91.000 TYR 120 0.840 -28.292 43.629 156.281 -99.200 -91.000 TYR 126 0.840 -22.138 32.402 157.330 -99.200 -91.000 PHE 132 1.000 -10.417 31.692 152.655 -99.200 -91.000 PHE 143 1.000 -5.143 37.169 151.642 -99.200 -91.000 TYR 154 0.840 -2.472 37.206 160.382 -99.200 -91.000 PHE 169 1.000 7.051 28.113 168.900 -99.200 -91.000 TYR 174 0.840 7.483 32.874 159.993 -99.200 -91.000 TYR 215 0.840 -2.413 24.434 149.085 -99.200 -91.000 TYR 218 0.840 4.206 17.742 154.183 -99.200 -91.000 PHE 226 1.000 8.009 17.007 159.055 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ipmB1 ALA 7 HA -0.02 0.01 0.10 -0.75 4.34 3.68 3ipmB1 ALA 7 HB3 -0.05 0.01 0.04 -0.04 1.41 1.36 3ipmB1 TYR 8 H 0.18 0.14 0.13 -0.55 8.29 8.20 3ipmB1 TYR 8 HA -0.03 0.21 0.83 -0.75 4.56 4.82 3ipmB1 TYR 8 HB2 -0.16 -0.08 0.11 -0.04 3.06 2.89 3ipmB1 TYR 8 HB3 -0.00 0.09 -0.06 -0.04 2.98 2.96 3ipmB1 TYR 8 HD2 -0.02 0.17 -0.01 -0.04 7.15 7.25 3ipmB1 TYR 8 HE2 0.00 0.04 -0.00 -0.04 6.85 6.85 3ipmB1 ASP 9 H -0.04 0.10 0.09 -0.55 8.40 8.01 3ipmB1 ASP 9 HA -0.00 -0.02 0.30 -0.75 4.63 4.16 3ipmB1 ASP 9 HB2 0.10 0.05 0.12 -0.04 2.71 2.95 3ipmB1 ASP 9 HB3 -0.21 -0.05 0.11 -0.04 2.70 2.51 3ipmB1 ARG 10 H 0.02 0.59 -0.65 -0.55 8.46 7.86 3ipmB1 ARG 10 HA 0.05 0.22 0.92 -0.75 4.34 4.78 3ipmB1 ARG 10 HB2 -0.01 0.06 -0.09 -0.04 1.90 1.82 3ipmB1 ARG 10 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.73 3ipmB1 ARG 10 HG2 0.01 -0.16 -0.55 -0.04 1.67 0.93 3ipmB1 ARG 10 HG3 -0.01 0.06 -0.17 -0.04 1.67 1.50 3ipmB1 ARG 10 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 3ipmB1 ARG 10 HD3 0.04 0.05 -0.06 -0.04 3.22 3.21 3ipmB1 ALA 11 H 0.00 0.33 0.21 -0.55 8.40 8.40 3ipmB1 ALA 11 HA 0.00 0.26 1.08 -0.75 4.34 4.93 3ipmB1 ALA 11 HB3 -0.01 0.01 0.04 -0.04 1.41 1.40 3ipmB1 ILE 12 H -0.01 0.24 0.15 -0.55 8.25 8.08 3ipmB1 ILE 12 HA -0.04 -0.03 0.39 -0.75 4.18 3.75 3ipmB1 ILE 12 HB -0.00 0.03 0.13 -0.04 1.89 2.00 3ipmB1 ILE 12 HG12 -0.00 0.21 -0.04 -0.04 1.49 1.62 3ipmB1 ILE 12 HG13 -0.02 -0.00 -0.42 -0.04 1.21 0.73 3ipmB1 ILE 12 HG23 0.00 0.04 -0.03 -0.04 0.93 0.89 3ipmB1 ILE 12 HD13 -0.03 -0.03 0.13 -0.04 0.88 0.91 3ipmB1 THR 13 H -0.03 -0.06 -0.52 -0.55 8.28 7.13 3ipmB1 THR 13 HA -0.10 0.35 0.89 -0.75 4.39 4.78 3ipmB1 THR 13 HB -0.01 0.04 0.11 -0.04 4.32 4.42 3ipmB1 THR 13 HG23 0.02 0.01 -0.41 -0.04 1.22 0.80 3ipmB1 VAL 14 H -0.05 0.33 -0.18 -0.55 8.24 7.79 3ipmB1 VAL 14 HA 0.04 0.22 1.18 -0.75 4.13 4.82 3ipmB1 VAL 14 HB 0.01 -0.05 0.01 -0.04 2.12 2.05 3ipmB1 VAL 14 HG13 0.02 -0.02 0.23 -0.04 0.97 1.16 3ipmB1 VAL 14 HG23 0.10 0.01 -0.11 -0.04 0.95 0.91 3ipmB1 PHE 15 H 0.26 0.15 0.14 -0.55 8.34 8.34 3ipmB1 PHE 15 HA 0.08 0.22 0.51 -0.75 4.62 4.68 3ipmB1 PHE 15 HB2 0.06 -0.01 0.10 -0.04 3.15 3.26 3ipmB1 PHE 15 HB3 0.05 0.03 -0.00 -0.04 3.06 3.10 3ipmB1 PHE 15 HD2 0.03 -0.04 -0.23 -0.04 7.28 7.01 3ipmB1 PHE 15 HE2 0.02 0.02 -0.04 -0.04 7.38 7.33 3ipmB1 PHE 15 HZ 0.02 0.01 -0.02 -0.04 7.32 7.28 3ipmB1 SER 16 H 0.25 0.21 0.35 -0.55 8.46 8.73 3ipmB1 SER 16 HA -0.14 0.22 0.66 -0.75 4.49 4.49 3ipmB1 SER 16 HB2 -0.29 0.10 0.22 -0.04 3.95 3.93 3ipmB1 SER 16 HB3 0.20 0.06 0.16 -0.04 3.93 4.30 3ipmB1 PRO 17 HA 0.01 0.17 0.45 -0.51 4.44 4.56 3ipmB1 PRO 17 HB2 -0.08 0.01 0.03 -0.04 2.28 2.20 3ipmB1 PRO 17 HB3 -0.02 0.07 0.11 -0.04 2.02 2.15 3ipmB1 PRO 17 HG2 -0.20 0.06 0.09 -0.04 2.03 1.94 3ipmB1 PRO 17 HG3 -0.01 0.10 0.07 -0.04 2.03 2.14 3ipmB1 PRO 17 HD2 -0.49 0.07 0.23 -0.04 3.68 3.45 3ipmB1 PRO 17 HD3 -1.58 0.15 0.25 -0.04 3.65 2.42 3ipmB1 ASP 18 H -0.02 -0.04 -0.28 -0.55 8.40 7.52 3ipmB1 ASP 18 HA -0.00 0.18 0.57 -0.75 4.63 4.62 3ipmB1 ASP 18 HB2 0.04 -0.09 -0.09 -0.04 2.71 2.54 3ipmB1 ASP 18 HB3 0.02 0.07 0.04 -0.04 2.70 2.78 3ipmB1 GLY 19 H 0.06 -0.02 -0.34 -0.55 8.43 7.59 3ipmB1 GLY 19 HA2 0.08 0.11 0.25 -0.51 4.01 3.94 3ipmB1 GLY 19 HA3 -0.01 0.20 0.72 -0.51 4.01 4.42 3ipmB1 ARG 20 H 0.16 -0.15 0.16 -0.55 8.46 8.08 3ipmB1 ARG 20 HA 0.07 0.32 0.88 -0.75 4.34 4.85 3ipmB1 ARG 20 HB2 0.00 -0.08 0.03 -0.04 1.90 1.81 3ipmB1 ARG 20 HB3 -0.34 0.02 0.01 -0.04 1.80 1.45 3ipmB1 ARG 20 HG2 -0.05 0.16 -0.23 -0.04 1.67 1.51 3ipmB1 ARG 20 HG3 0.04 -0.16 -0.24 -0.04 1.67 1.28 3ipmB1 ARG 20 HD2 -0.02 0.07 -0.07 -0.04 3.22 3.15 3ipmB1 ARG 20 HD3 0.04 -0.05 -0.03 -0.04 3.22 3.14 3ipmB1 LEU 21 H -0.10 0.22 0.02 -0.55 8.37 7.97 3ipmB1 LEU 21 HA -0.08 0.34 0.86 -0.75 4.35 4.71 3ipmB1 LEU 21 HB2 -0.13 -0.03 0.20 -0.04 1.64 1.65 3ipmB1 LEU 21 HB3 -0.18 0.03 0.13 -0.04 1.64 1.59 3ipmB1 LEU 21 HG -0.20 -0.03 -0.19 -0.04 1.64 1.18 3ipmB1 LEU 21 HD13 -0.30 0.05 0.01 -0.04 0.93 0.65 3ipmB1 LEU 21 HD23 -1.20 0.06 -0.30 -0.04 0.89 -0.59 3ipmB1 PHE 22 H 0.23 0.26 -0.18 -0.55 8.34 8.09 3ipmB1 PHE 22 HA -0.29 0.01 0.29 -0.75 4.62 3.89 3ipmB1 PHE 22 HB2 -0.22 0.02 0.03 -0.04 3.15 2.95 3ipmB1 PHE 22 HB3 -0.72 0.08 -0.01 -0.04 3.06 2.36 3ipmB1 PHE 22 HD2 -0.10 0.05 -0.01 -0.04 7.28 7.18 3ipmB1 PHE 22 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.33 3ipmB1 PHE 22 HZ -0.02 0.04 0.00 -0.04 7.32 7.30 3ipmB1 GLN 23 H -0.09 0.17 -0.40 -0.55 8.47 7.60 3ipmB1 GLN 23 HA -0.10 0.11 0.39 -0.75 4.36 4.01 3ipmB1 GLN 23 HB2 -0.05 0.06 -0.07 -0.04 2.15 2.05 3ipmB1 GLN 23 HB3 -0.01 0.06 -0.11 -0.04 2.02 1.92 3ipmB1 GLN 23 HG2 -0.01 -0.04 -0.47 -0.04 2.40 1.84 3ipmB1 GLN 23 HG3 0.01 -0.12 -0.67 -0.04 2.39 1.57 3ipmB1 GLN 23 HE21 0.27 -0.03 -0.04 -0.04 6.97 7.14 3ipmB1 GLN 23 HE22 0.13 0.06 -0.15 -0.04 7.69 7.69 3ipmB1 VAL 24 H -0.07 0.19 -0.01 -0.55 8.24 7.79 3ipmB1 VAL 24 HA -0.00 0.05 0.31 -0.75 4.13 3.74 3ipmB1 VAL 24 HB -0.07 0.09 0.17 -0.04 2.12 2.27 3ipmB1 VAL 24 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.77 3ipmB1 VAL 24 HG23 -0.04 0.03 0.13 -0.04 0.95 1.03 3ipmB1 GLU 25 H -0.13 0.33 -0.36 -0.55 8.60 7.89 3ipmB1 GLU 25 HA -0.02 0.02 0.42 -0.75 4.29 3.96 3ipmB1 GLU 25 HB2 -0.23 0.09 0.09 -0.04 2.09 2.00 3ipmB1 GLU 25 HB3 -0.04 0.00 -0.04 -0.04 1.99 1.87 3ipmB1 GLU 25 HG2 -0.12 0.02 -0.02 -0.04 2.34 2.18 3ipmB1 GLU 25 HG3 -0.19 0.01 -0.09 -0.04 2.34 2.04 3ipmB1 TYR 26 H 0.01 0.68 0.02 -0.55 8.29 8.45 3ipmB1 TYR 26 HA 0.03 -0.03 0.38 -0.75 4.56 4.19 3ipmB1 TYR 26 HB2 0.04 0.23 0.23 -0.04 3.06 3.52 3ipmB1 TYR 26 HB3 0.03 -0.08 0.06 -0.04 2.98 2.95 3ipmB1 TYR 26 HD2 0.07 -0.05 0.01 -0.04 7.15 7.14 3ipmB1 TYR 26 HE2 0.16 0.01 0.02 -0.04 6.85 7.00 3ipmB1 ALA 27 H 0.10 0.46 -0.55 -0.55 8.40 7.87 3ipmB1 ALA 27 HA 0.06 0.02 0.66 -0.75 4.34 4.33 3ipmB1 ALA 27 HB3 0.05 0.06 -0.03 -0.04 1.41 1.46 3ipmB1 ARG 28 H 0.05 0.66 0.03 -0.55 8.46 8.65 3ipmB1 ARG 28 HA 0.02 0.03 0.57 -0.75 4.34 4.21 3ipmB1 ARG 28 HB2 0.03 0.08 0.09 -0.04 1.90 2.05 3ipmB1 ARG 28 HB3 0.02 0.00 0.16 -0.04 1.80 1.94 3ipmB1 ARG 28 HG2 0.02 -0.09 0.09 -0.04 1.67 1.65 3ipmB1 ARG 28 HG3 0.02 0.26 0.42 -0.04 1.67 2.32 3ipmB1 ARG 28 HD2 -0.01 -0.04 -0.12 -0.04 3.22 3.00 3ipmB1 ARG 28 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.19 3ipmB1 GLU 29 H 0.07 0.16 -0.76 -0.55 8.60 7.53 3ipmB1 GLU 29 HA 0.03 0.09 0.56 -0.75 4.29 4.21 3ipmB1 GLU 29 HB2 0.08 0.45 0.19 -0.04 2.09 2.77 3ipmB1 GLU 29 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.88 3ipmB1 GLU 29 HG2 0.09 0.01 -0.14 -0.04 2.34 2.26 3ipmB1 GLU 29 HG3 0.10 -0.03 -0.03 -0.04 2.34 2.33 3ipmB1 ALA 30 H 0.03 0.17 -0.12 -0.55 8.40 7.94 3ipmB1 ALA 30 HA 0.00 0.08 0.52 -0.75 4.34 4.19 3ipmB1 ALA 30 HB3 0.02 0.03 0.20 -0.04 1.41 1.62 3ipmB1 VAL 31 H 0.01 0.31 -0.29 -0.55 8.24 7.73 3ipmB1 VAL 31 HA -0.00 0.12 0.57 -0.75 4.13 4.06 3ipmB1 VAL 31 HB 0.00 0.10 0.02 -0.04 2.12 2.20 3ipmB1 VAL 31 HG13 -0.02 0.12 0.01 -0.04 0.97 1.04 3ipmB1 VAL 31 HG23 0.01 0.09 -0.18 -0.04 0.95 0.83 3ipmB1 LYS 32 H 0.00 0.21 -0.53 -0.55 8.42 7.55 3ipmB1 LYS 32 HA -0.01 -0.04 0.17 -0.75 4.32 3.69 3ipmB1 LYS 32 HB2 0.00 0.10 0.12 -0.04 1.87 2.05 3ipmB1 LYS 32 HB3 0.00 0.17 0.03 -0.04 1.79 1.95 3ipmB1 LYS 32 HG2 -0.00 -0.01 0.11 -0.04 1.46 1.51 3ipmB1 LYS 32 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 3ipmB1 LYS 32 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 3ipmB1 LYS 32 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 3ipmB1 LYS 32 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 3ipmB1 LYS 32 HE3 0.01 0.09 0.01 -0.04 2.99 3.06 3ipmB1 LYS 33 H -0.01 0.29 -1.03 -0.55 8.42 7.12 3ipmB1 LYS 33 HA -0.01 0.14 0.77 -0.75 4.32 4.46 3ipmB1 LYS 33 HB2 -0.01 0.19 0.08 -0.04 1.87 2.09 3ipmB1 LYS 33 HB3 -0.01 -0.09 0.14 -0.04 1.79 1.78 3ipmB1 LYS 33 HG2 -0.01 0.02 -0.10 -0.04 1.46 1.33 3ipmB1 LYS 33 HG3 -0.01 0.17 0.03 -0.04 1.46 1.61 3ipmB1 LYS 33 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.61 3ipmB1 LYS 33 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 3ipmB1 LYS 33 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 3ipmB1 LYS 33 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 3ipmB1 GLY 34 H -0.01 0.55 -0.15 -0.55 8.43 8.26 3ipmB1 GLY 34 HA2 -0.02 0.11 0.81 -0.51 4.01 4.41 3ipmB1 GLY 34 HA3 -0.02 -0.06 0.29 -0.51 4.01 3.72 3ipmB1 SER 35 H -0.02 0.11 0.19 -0.55 8.46 8.19 3ipmB1 SER 35 HA -0.02 -0.04 0.45 -0.75 4.49 4.12 3ipmB1 SER 35 HB2 -0.03 0.05 -0.02 -0.04 3.95 3.91 3ipmB1 SER 35 HB3 -0.02 -0.03 0.12 -0.04 3.93 3.96 3ipmB1 THR 36 H -0.03 0.03 0.20 -0.55 8.28 7.92 3ipmB1 THR 36 HA -0.04 0.20 0.57 -0.75 4.39 4.36 3ipmB1 THR 36 HB -0.04 0.02 0.01 -0.04 4.32 4.26 3ipmB1 THR 36 HG23 -0.05 -0.03 -0.00 -0.04 1.22 1.10 3ipmB1 ALA 37 H -0.06 0.23 0.29 -0.55 8.40 8.31 3ipmB1 ALA 37 HA -0.07 0.09 0.71 -0.75 4.34 4.32 3ipmB1 ALA 37 HB3 -0.07 0.05 0.09 -0.04 1.41 1.45 3ipmB1 LEU 38 H -0.08 0.42 0.35 -0.55 8.37 8.52 3ipmB1 LEU 38 HA -0.10 0.21 1.22 -0.75 4.35 4.93 3ipmB1 LEU 38 HB2 -0.09 0.19 0.17 -0.04 1.64 1.86 3ipmB1 LEU 38 HB3 -0.08 -0.13 -0.09 -0.04 1.64 1.29 3ipmB1 LEU 38 HG -0.07 -0.02 -0.33 -0.04 1.64 1.17 3ipmB1 LEU 38 HD13 -0.08 -0.00 -0.10 -0.04 0.93 0.70 3ipmB1 LEU 38 HD23 -0.09 0.03 -0.01 -0.04 0.89 0.78 3ipmB1 GLY 39 H -0.10 0.50 0.38 -0.55 8.43 8.67 3ipmB1 GLY 39 HA2 -0.03 0.01 0.58 -0.51 4.01 4.06 3ipmB1 GLY 39 HA3 -0.04 0.10 0.44 -0.51 4.01 4.01 3ipmB1 MET 40 H 0.03 0.30 0.24 -0.55 8.47 8.49 3ipmB1 MET 40 HA -0.07 0.08 0.67 -0.75 4.52 4.45 3ipmB1 MET 40 HB2 -0.15 0.29 0.30 -0.04 2.15 2.55 3ipmB1 MET 40 HB3 -0.10 -0.09 -0.11 -0.04 2.03 1.69 3ipmB1 MET 40 HG2 0.16 -0.12 0.01 -0.04 2.63 2.64 3ipmB1 MET 40 HG3 0.35 0.11 -0.16 -0.04 2.56 2.82 3ipmB1 MET 40 HE3 0.02 -0.01 -0.14 -0.04 2.10 1.93 3ipmB1 LYS 41 H -0.02 0.31 0.21 -0.55 8.42 8.36 3ipmB1 LYS 41 HA -0.22 0.04 0.90 -0.75 4.32 4.29 3ipmB1 LYS 41 HB2 -0.15 0.03 0.13 -0.04 1.87 1.85 3ipmB1 LYS 41 HB3 -0.12 -0.08 -0.03 -0.04 1.79 1.53 3ipmB1 LYS 41 HG2 -0.03 -0.00 0.21 -0.04 1.46 1.60 3ipmB1 LYS 41 HG3 0.03 -0.02 0.04 -0.04 1.46 1.48 3ipmB1 LYS 41 HD2 -0.03 -0.02 0.07 -0.04 1.69 1.68 3ipmB1 LYS 41 HD3 -0.06 -0.00 -0.00 -0.04 1.68 1.57 3ipmB1 LYS 41 HE2 -0.11 -0.15 -0.33 -0.04 2.99 2.36 3ipmB1 LYS 41 HE3 -0.09 0.23 0.07 -0.04 2.99 3.16 3ipmB1 PHE 42 H -0.59 0.76 0.29 -0.55 8.34 8.24 3ipmB1 PHE 42 HA 0.09 -0.07 0.65 -0.75 4.62 4.53 3ipmB1 PHE 42 HB2 0.04 0.19 0.15 -0.04 3.15 3.48 3ipmB1 PHE 42 HB3 0.08 0.05 -0.14 -0.04 3.06 3.01 3ipmB1 PHE 42 HD2 0.03 0.05 -0.19 -0.04 7.28 7.12 3ipmB1 PHE 42 HE2 0.00 0.08 -0.28 -0.04 7.38 7.14 3ipmB1 PHE 42 HZ -0.00 0.02 -0.16 -0.04 7.32 7.14 3ipmB1 ALA 43 H 0.56 0.42 -0.03 -0.55 8.40 8.81 3ipmB1 ALA 43 HA 0.10 0.03 0.65 -0.75 4.34 4.37 3ipmB1 ALA 43 HB3 0.15 0.07 0.12 -0.04 1.41 1.70 3ipmB1 ASN 44 H -0.02 0.21 0.33 -0.55 8.53 8.50 3ipmB1 ASN 44 HA -0.07 -0.02 0.50 -0.75 4.76 4.42 3ipmB1 ASN 44 HB2 0.06 0.27 0.09 -0.04 2.88 3.26 3ipmB1 ASN 44 HB3 -0.00 -0.08 0.23 -0.04 2.79 2.90 3ipmB1 ASN 44 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 3ipmB1 ASN 44 HD22 0.02 0.05 0.01 -0.04 7.74 7.78 3ipmB1 GLY 45 H -0.29 0.13 0.17 -0.55 8.43 7.89 3ipmB1 GLY 45 HA2 -0.30 -0.09 0.32 -0.51 4.01 3.44 3ipmB1 GLY 45 HA3 -0.42 0.54 1.15 -0.51 4.01 4.77 3ipmB1 VAL 46 H -0.35 0.25 0.26 -0.55 8.24 7.85 3ipmB1 VAL 46 HA -0.38 0.21 1.01 -0.75 4.13 4.21 3ipmB1 VAL 46 HB -0.17 -0.08 -0.12 -0.04 2.12 1.72 3ipmB1 VAL 46 HG13 -0.09 0.01 -0.03 -0.04 0.97 0.82 3ipmB1 VAL 46 HG23 -0.02 0.06 -0.37 -0.04 0.95 0.57 3ipmB1 LEU 47 H 0.07 0.41 0.25 -0.55 8.37 8.54 3ipmB1 LEU 47 HA 0.09 0.27 1.02 -0.75 4.35 4.98 3ipmB1 LEU 47 HB2 -0.01 0.03 0.08 -0.04 1.64 1.70 3ipmB1 LEU 47 HB3 0.29 -0.03 -0.14 -0.04 1.64 1.71 3ipmB1 LEU 47 HG 0.19 0.22 0.11 -0.04 1.64 2.12 3ipmB1 LEU 47 HD13 -0.02 0.00 -0.47 -0.04 0.93 0.40 3ipmB1 LEU 47 HD23 0.04 -0.00 -0.27 -0.04 0.89 0.62 3ipmB1 LEU 48 H -0.01 0.46 0.37 -0.55 8.37 8.65 3ipmB1 LEU 48 HA -0.02 0.18 1.00 -0.75 4.35 4.75 3ipmB1 LEU 48 HB2 0.03 -0.09 -0.03 -0.04 1.64 1.52 3ipmB1 LEU 48 HB3 -0.03 0.06 -0.11 -0.04 1.64 1.53 3ipmB1 LEU 48 HG 0.10 -0.07 -0.49 -0.04 1.64 1.14 3ipmB1 LEU 48 HD13 0.01 0.00 -0.28 -0.04 0.93 0.62 3ipmB1 LEU 48 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77 3ipmB1 ILE 49 H -0.07 1.06 0.42 -0.55 8.25 9.11 3ipmB1 ILE 49 HA -0.11 0.30 1.01 -0.75 4.18 4.62 3ipmB1 ILE 49 HB -0.09 -0.12 0.02 -0.04 1.89 1.65 3ipmB1 ILE 49 HG12 -0.17 0.06 -0.20 -0.04 1.49 1.13 3ipmB1 ILE 49 HG13 -0.10 -0.14 -0.38 -0.04 1.21 0.55 3ipmB1 ILE 49 HG23 -0.12 0.02 -0.17 -0.04 0.93 0.62 3ipmB1 ILE 49 HD13 -0.10 0.01 -0.19 -0.04 0.88 0.56 3ipmB1 SER 50 H -0.08 0.58 0.19 -0.55 8.46 8.60 3ipmB1 SER 50 HA -0.06 0.15 1.10 -0.75 4.49 4.92 3ipmB1 SER 50 HB2 -0.06 -0.00 -0.14 -0.04 3.95 3.71 3ipmB1 SER 50 HB3 -0.05 -0.11 0.04 -0.04 3.93 3.76 3ipmB1 ASP 51 H -0.05 0.47 0.17 -0.55 8.40 8.44 3ipmB1 ASP 51 HA -0.04 0.06 0.46 -0.75 4.63 4.36 3ipmB1 ASP 51 HB2 -0.04 0.01 -0.01 -0.04 2.71 2.63 3ipmB1 ASP 51 HB3 -0.04 0.04 0.02 -0.04 2.70 2.68 3ipmB1 LYS 52 H -0.03 0.21 -0.02 -0.55 8.42 8.03 3ipmB1 LYS 52 HA -0.02 0.08 0.57 -0.75 4.32 4.19 3ipmB1 LYS 52 HB2 -0.02 0.06 0.17 -0.04 1.87 2.03 3ipmB1 LYS 52 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.76 3ipmB1 LYS 52 HG2 -0.03 0.20 0.00 -0.04 1.46 1.60 3ipmB1 LYS 52 HG3 -0.03 0.02 -0.36 -0.04 1.46 1.05 3ipmB1 LYS 52 HD2 -0.02 0.18 0.16 -0.04 1.69 1.97 3ipmB1 LYS 52 HD3 -0.03 -0.18 0.12 -0.04 1.68 1.56 3ipmB1 LYS 52 HE2 -0.01 -0.04 0.05 -0.04 2.99 2.94 3ipmB1 LYS 52 HE3 -0.01 0.02 0.04 -0.04 2.99 3.00 3ipmB1 LYS 53 H -0.02 0.17 0.02 -0.55 8.42 8.04 3ipmB1 LYS 53 HA -0.01 0.05 0.59 -0.75 4.32 4.19 3ipmB1 LYS 53 HB2 -0.01 -0.01 0.21 -0.04 1.87 2.02 3ipmB1 LYS 53 HB3 -0.01 0.08 0.13 -0.04 1.79 1.94 3ipmB1 LYS 53 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 3ipmB1 LYS 53 HG3 -0.02 -0.10 -0.03 -0.04 1.46 1.27 3ipmB1 LYS 53 HD2 -0.01 0.04 0.04 -0.04 1.69 1.71 3ipmB1 LYS 53 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 3ipmB1 LYS 53 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 3ipmB1 LYS 53 HE3 -0.01 0.01 0.07 -0.04 2.99 3.02 3ipmB1 VAL 54 H -0.01 0.30 0.25 -0.55 8.24 8.24 3ipmB1 VAL 54 HA -0.01 -0.04 0.29 -0.75 4.13 3.63 3ipmB1 VAL 54 HB -0.00 -0.03 0.08 -0.04 2.12 2.13 3ipmB1 VAL 54 HG13 -0.00 0.02 -0.01 -0.04 0.97 0.93 3ipmB1 VAL 54 HG23 -0.00 0.01 0.18 -0.04 0.95 1.09 3ipmB1 ARG 55 H -0.00 0.09 0.11 -0.55 8.46 8.10 3ipmB1 ARG 55 HA -0.00 0.24 0.94 -0.75 4.34 4.76 3ipmB1 ARG 55 HB2 -0.00 0.03 0.06 -0.04 1.90 1.94 3ipmB1 ARG 55 HB3 -0.00 -0.21 0.23 -0.04 1.80 1.77 3ipmB1 ARG 55 HG2 -0.01 0.29 -0.13 -0.04 1.67 1.78 3ipmB1 ARG 55 HG3 -0.01 -0.04 -0.16 -0.04 1.67 1.43 3ipmB1 ARG 55 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 3ipmB1 ARG 55 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.16 3ipmB1 SER 56 H -0.00 0.13 0.15 -0.55 8.46 8.19 3ipmB1 SER 56 HA -0.00 0.03 0.41 -0.75 4.49 4.18 3ipmB1 SER 56 HB2 -0.00 0.09 0.17 -0.04 3.95 4.16 3ipmB1 SER 56 HB3 -0.00 0.03 0.12 -0.04 3.93 4.04 3ipmB1 ARG 57 H -0.00 0.16 0.20 -0.55 8.46 8.26 3ipmB1 ARG 57 HA -0.00 0.18 0.54 -0.75 4.34 4.30 3ipmB1 ARG 57 HB2 0.00 0.02 0.17 -0.04 1.90 2.05 3ipmB1 ARG 57 HB3 0.00 0.05 0.15 -0.04 1.80 1.96 3ipmB1 ARG 57 HG2 -0.00 -0.10 0.09 -0.04 1.67 1.62 3ipmB1 ARG 57 HG3 0.00 0.02 -0.15 -0.04 1.67 1.50 3ipmB1 ARG 57 HD2 0.00 0.02 0.02 -0.04 3.22 3.21 3ipmB1 ARG 57 HD3 0.00 0.02 0.04 -0.04 3.22 3.24 3ipmB1 LEU 58 H -0.00 -0.06 -0.67 -0.55 8.37 7.10 3ipmB1 LEU 58 HA 0.00 0.15 0.56 -0.75 4.35 4.31 3ipmB1 LEU 58 HB2 -0.00 0.00 -0.06 -0.04 1.64 1.54 3ipmB1 LEU 58 HB3 -0.00 0.03 0.10 -0.04 1.64 1.72 3ipmB1 LEU 58 HG -0.00 -0.13 -0.02 -0.04 1.64 1.45 3ipmB1 LEU 58 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 3ipmB1 LEU 58 HD23 0.00 0.03 -0.05 -0.04 0.89 0.83 3ipmB1 ILE 59 H -0.00 0.42 -0.37 -0.55 8.25 7.75 3ipmB1 ILE 59 HA -0.00 0.11 0.78 -0.75 4.18 4.31 3ipmB1 ILE 59 HB -0.00 0.15 0.06 -0.04 1.89 2.05 3ipmB1 ILE 59 HG12 -0.00 0.03 -0.09 -0.04 1.49 1.40 3ipmB1 ILE 59 HG13 -0.00 -0.16 -0.13 -0.04 1.21 0.88 3ipmB1 ILE 59 HG23 -0.00 -0.00 -0.30 -0.04 0.93 0.58 3ipmB1 ILE 59 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.82 3ipmB1 GLU 60 H -0.00 0.19 0.08 -0.55 8.60 8.32 3ipmB1 GLU 60 HA 0.00 0.06 0.36 -0.75 4.29 3.95 3ipmB1 GLU 60 HB2 0.00 0.08 0.16 -0.04 2.09 2.30 3ipmB1 GLU 60 HB3 0.00 -0.07 0.17 -0.04 1.99 2.05 3ipmB1 GLU 60 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 3ipmB1 GLU 60 HG3 0.00 -0.11 0.00 -0.04 2.34 2.19 3ipmB1 GLN 61 H 0.00 0.20 0.24 -0.55 8.47 8.37 3ipmB1 GLN 61 HA -0.00 0.10 0.24 -0.75 4.36 3.94 3ipmB1 GLN 61 HB2 0.00 0.01 0.05 -0.04 2.15 2.17 3ipmB1 GLN 61 HB3 0.00 0.08 0.15 -0.04 2.02 2.21 3ipmB1 GLN 61 HG2 0.00 -0.10 0.07 -0.04 2.40 2.33 3ipmB1 GLN 61 HG3 0.00 0.02 -0.19 -0.04 2.39 2.19 3ipmB1 GLN 61 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 3ipmB1 GLN 61 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 3ipmB1 ASN 62 H 0.00 0.00 -0.59 -0.55 8.53 7.39 3ipmB1 ASN 62 HA -0.00 0.06 0.39 -0.75 4.76 4.46 3ipmB1 ASN 62 HB2 0.00 -0.00 0.01 -0.04 2.88 2.85 3ipmB1 ASN 62 HB3 0.00 0.03 0.02 -0.04 2.79 2.80 3ipmB1 ASN 62 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 3ipmB1 ASN 62 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 3ipmB1 SER 63 H -0.00 0.63 -0.20 -0.55 8.46 8.34 3ipmB1 SER 63 HA -0.01 0.22 0.98 -0.75 4.49 4.93 3ipmB1 SER 63 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.04 3ipmB1 SER 63 HB3 -0.00 -0.04 -0.01 -0.04 3.93 3.84 3ipmB1 ILE 64 H -0.01 0.35 -0.36 -0.55 8.25 7.69 3ipmB1 ILE 64 HA -0.01 0.11 0.47 -0.75 4.18 3.99 3ipmB1 ILE 64 HB -0.01 -0.05 0.14 -0.04 1.89 1.93 3ipmB1 ILE 64 HG12 -0.01 0.01 -0.13 -0.04 1.49 1.32 3ipmB1 ILE 64 HG13 -0.01 0.03 -0.11 -0.04 1.21 1.09 3ipmB1 ILE 64 HG23 -0.01 -0.01 -0.32 -0.04 0.93 0.55 3ipmB1 ILE 64 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 3ipmB1 GLU 65 H -0.01 0.21 0.00 -0.55 8.60 8.25 3ipmB1 GLU 65 HA -0.02 0.15 0.95 -0.75 4.29 4.62 3ipmB1 GLU 65 HB2 -0.02 0.10 0.26 -0.04 2.09 2.39 3ipmB1 GLU 65 HB3 -0.02 -0.02 0.13 -0.04 1.99 2.03 3ipmB1 GLU 65 HG2 -0.01 -0.00 -0.03 -0.04 2.34 2.26 3ipmB1 GLU 65 HG3 -0.01 0.05 -0.06 -0.04 2.34 2.28 3ipmB1 LYS 66 H -0.03 0.26 0.08 -0.55 8.42 8.18 3ipmB1 LYS 66 HA -0.04 0.00 0.27 -0.75 4.32 3.80 3ipmB1 LYS 66 HB2 -0.05 0.02 0.03 -0.04 1.87 1.83 3ipmB1 LYS 66 HB3 -0.05 0.04 0.18 -0.04 1.79 1.92 3ipmB1 LYS 66 HG2 -0.03 -0.08 0.01 -0.04 1.46 1.32 3ipmB1 LYS 66 HG3 -0.03 0.06 0.09 -0.04 1.46 1.53 3ipmB1 LYS 66 HD2 -0.03 -0.09 0.09 -0.04 1.69 1.62 3ipmB1 LYS 66 HD3 -0.04 0.16 0.09 -0.04 1.68 1.85 3ipmB1 LYS 66 HE2 -0.05 0.07 0.10 -0.04 2.99 3.07 3ipmB1 LYS 66 HE3 -0.03 -0.17 -0.03 -0.04 2.99 2.71 3ipmB1 ILE 67 H -0.04 -0.05 -1.08 -0.55 8.25 6.52 3ipmB1 ILE 67 HA -0.07 0.34 0.91 -0.75 4.18 4.60 3ipmB1 ILE 67 HB -0.05 -0.07 -0.14 -0.04 1.89 1.59 3ipmB1 ILE 67 HG12 -0.08 -0.01 -0.16 -0.04 1.49 1.19 3ipmB1 ILE 67 HG13 -0.06 0.07 -0.19 -0.04 1.21 0.99 3ipmB1 ILE 67 HG23 -0.05 -0.02 -0.24 -0.04 0.93 0.58 3ipmB1 ILE 67 HD13 -0.03 -0.02 -0.25 -0.04 0.88 0.54 3ipmB1 GLN 68 H -0.08 0.62 0.33 -0.55 8.47 8.79 3ipmB1 GLN 68 HA -0.05 0.17 0.91 -0.75 4.36 4.63 3ipmB1 GLN 68 HB2 -0.03 -0.03 -0.06 -0.04 2.15 1.99 3ipmB1 GLN 68 HB3 -0.02 0.01 -0.15 -0.04 2.02 1.81 3ipmB1 GLN 68 HG2 -0.03 0.17 -0.54 -0.04 2.40 1.95 3ipmB1 GLN 68 HG3 -0.02 -0.07 -0.16 -0.04 2.39 2.09 3ipmB1 GLN 68 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 3ipmB1 GLN 68 HE22 -0.01 -0.05 -0.06 -0.04 7.69 7.53 3ipmB1 LEU 69 H -0.05 0.20 0.08 -0.55 8.37 8.05 3ipmB1 LEU 69 HA -0.16 0.13 0.81 -0.75 4.35 4.37 3ipmB1 LEU 69 HB2 -0.03 -0.03 0.16 -0.04 1.64 1.70 3ipmB1 LEU 69 HB3 -0.03 0.11 -0.03 -0.04 1.64 1.64 3ipmB1 LEU 69 HG -0.09 -0.05 -0.07 -0.04 1.64 1.39 3ipmB1 LEU 69 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 3ipmB1 LEU 69 HD23 -0.26 0.02 -0.09 -0.04 0.89 0.52 3ipmB1 ILE 70 H -0.02 0.17 0.26 -0.55 8.25 8.11 3ipmB1 ILE 70 HA 0.02 0.05 0.39 -0.75 4.18 3.89 3ipmB1 ILE 70 HB 0.06 -0.06 -0.13 -0.04 1.89 1.73 3ipmB1 ILE 70 HG12 0.21 -0.03 -0.18 -0.04 1.49 1.45 3ipmB1 ILE 70 HG13 0.10 0.05 -0.10 -0.04 1.21 1.22 3ipmB1 ILE 70 HG23 0.01 -0.02 -0.34 -0.04 0.93 0.55 3ipmB1 ILE 70 HD13 0.07 -0.04 -0.08 -0.04 0.88 0.80 3ipmB1 ASP 71 H 0.04 0.55 0.13 -0.55 8.40 8.56 3ipmB1 ASP 71 HA 0.05 0.21 0.66 -0.75 4.63 4.79 3ipmB1 ASP 71 HB2 0.03 0.11 -0.14 -0.04 2.71 2.67 3ipmB1 ASP 71 HB3 0.09 -0.08 0.00 -0.04 2.70 2.67 3ipmB1 ASP 72 H 0.17 0.17 0.15 -0.55 8.40 8.34 3ipmB1 ASP 72 HA 0.15 0.14 0.50 -0.75 4.63 4.66 3ipmB1 ASP 72 HB2 0.55 -0.03 0.15 -0.04 2.71 3.34 3ipmB1 ASP 72 HB3 0.25 0.01 0.07 -0.04 2.70 2.99 3ipmB1 TYR 73 H 0.50 0.03 -0.06 -0.55 8.29 8.21 3ipmB1 TYR 73 HA 0.17 0.20 0.74 -0.75 4.56 4.91 3ipmB1 TYR 73 HB2 0.06 0.01 0.07 -0.04 3.06 3.17 3ipmB1 TYR 73 HB3 0.05 0.04 0.21 -0.04 2.98 3.24 3ipmB1 TYR 73 HD2 0.04 -0.17 -0.05 -0.04 7.15 6.93 3ipmB1 TYR 73 HE2 0.03 0.01 -0.08 -0.04 6.85 6.76 3ipmB1 VAL 74 H 0.25 0.19 -0.39 -0.55 8.24 7.74 3ipmB1 VAL 74 HA 0.40 0.28 0.95 -0.75 4.13 5.01 3ipmB1 VAL 74 HB 0.16 0.03 -0.04 -0.04 2.12 2.23 3ipmB1 VAL 74 HG13 0.14 -0.02 -0.32 -0.04 0.97 0.73 3ipmB1 VAL 74 HG23 0.08 -0.04 -0.20 -0.04 0.95 0.75 3ipmB1 ALA 75 H 0.16 0.66 0.40 -0.55 8.40 9.07 3ipmB1 ALA 75 HA -0.07 -0.20 0.81 -0.75 4.34 4.13 3ipmB1 ALA 75 HB3 -0.62 0.06 -0.07 -0.04 1.41 0.74 3ipmB1 ALA 76 H -0.05 0.50 0.38 -0.55 8.40 8.69 3ipmB1 ALA 76 HA -0.05 0.32 0.93 -0.75 4.34 4.78 3ipmB1 ALA 76 HB3 -0.18 -0.06 -0.10 -0.04 1.41 1.04 3ipmB1 VAL 77 H -0.22 0.38 0.37 -0.55 8.24 8.23 3ipmB1 VAL 77 HA -0.10 0.49 1.08 -0.75 4.13 4.86 3ipmB1 VAL 77 HB -0.08 -0.06 -0.16 -0.04 2.12 1.78 3ipmB1 VAL 77 HG13 -0.10 0.01 -0.02 -0.04 0.97 0.82 3ipmB1 VAL 77 HG23 -0.08 0.06 -0.08 -0.04 0.95 0.82 3ipmB1 THR 78 H -0.08 0.30 0.24 -0.55 8.28 8.19 3ipmB1 THR 78 HA -0.12 0.47 1.14 -0.75 4.39 5.13 3ipmB1 THR 78 HB -0.06 -0.17 0.02 -0.04 4.32 4.07 3ipmB1 THR 78 HG23 -0.10 -0.00 -0.23 -0.04 1.22 0.85 3ipmB1 SER 79 H -0.05 -0.00 0.10 -0.55 8.46 7.96 3ipmB1 SER 79 HA -0.04 0.03 0.53 -0.75 4.49 4.26 3ipmB1 SER 79 HB2 -0.05 0.25 -0.19 -0.04 3.95 3.92 3ipmB1 SER 79 HB3 -0.05 -0.07 -0.05 -0.04 3.93 3.72 3ipmB1 GLY 80 H -0.02 0.21 0.12 -0.55 8.43 8.19 3ipmB1 GLY 80 HA2 -0.01 0.19 0.34 -0.51 4.01 4.02 3ipmB1 GLY 80 HA3 -0.01 0.36 0.82 -0.51 4.01 4.68 3ipmB1 LEU 81 H 0.01 0.41 0.04 -0.55 8.37 8.28 3ipmB1 LEU 81 HA -0.00 0.09 0.53 -0.75 4.35 4.22 3ipmB1 LEU 81 HB2 0.01 -0.05 0.12 -0.04 1.64 1.68 3ipmB1 LEU 81 HB3 0.00 -0.20 0.03 -0.04 1.64 1.43 3ipmB1 LEU 81 HG -0.00 0.03 0.09 -0.04 1.64 1.71 3ipmB1 LEU 81 HD13 0.00 0.05 0.04 -0.04 0.93 0.98 3ipmB1 LEU 81 HD23 -0.00 -0.00 0.09 -0.04 0.89 0.94 3ipmB1 VAL 82 H -0.00 0.22 0.24 -0.55 8.24 8.15 3ipmB1 VAL 82 HA -0.00 0.10 0.34 -0.75 4.13 3.81 3ipmB1 VAL 82 HB -0.00 0.04 0.02 -0.04 2.12 2.13 3ipmB1 VAL 82 HG13 -0.01 0.04 0.09 -0.04 0.97 1.06 3ipmB1 VAL 82 HG23 -0.00 0.00 0.10 -0.04 0.95 1.01 3ipmB1 ALA 83 H 0.00 0.09 -0.16 -0.55 8.40 7.79 3ipmB1 ALA 83 HA 0.01 0.11 0.36 -0.75 4.34 4.06 3ipmB1 ALA 83 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 3ipmB1 ASP 84 H 0.02 0.07 -0.17 -0.55 8.40 7.78 3ipmB1 ASP 84 HA 0.11 0.05 0.30 -0.75 4.63 4.34 3ipmB1 ASP 84 HB2 0.06 0.06 -0.04 -0.04 2.71 2.74 3ipmB1 ASP 84 HB3 0.21 0.00 -0.02 -0.04 2.70 2.86 3ipmB1 ALA 85 H 0.02 0.31 -0.75 -0.55 8.40 7.44 3ipmB1 ALA 85 HA -0.01 -0.05 0.23 -0.75 4.34 3.76 3ipmB1 ALA 85 HB3 -0.01 0.10 0.01 -0.04 1.41 1.46 3ipmB1 ARG 86 H 0.01 0.48 0.01 -0.55 8.46 8.41 3ipmB1 ARG 86 HA 0.01 -0.01 0.24 -0.75 4.34 3.82 3ipmB1 ARG 86 HB2 0.01 0.01 0.10 -0.04 1.90 1.97 3ipmB1 ARG 86 HB3 0.02 0.08 0.14 -0.04 1.80 2.00 3ipmB1 ARG 86 HG2 0.02 -0.01 -0.37 -0.04 1.67 1.27 3ipmB1 ARG 86 HG3 0.01 -0.02 -0.04 -0.04 1.67 1.58 3ipmB1 ARG 86 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 3ipmB1 ARG 86 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 3ipmB1 VAL 87 H 0.04 0.40 -0.26 -0.55 8.24 7.87 3ipmB1 VAL 87 HA 0.05 -0.02 0.28 -0.75 4.13 3.69 3ipmB1 VAL 87 HB 0.13 0.05 0.09 -0.04 2.12 2.34 3ipmB1 VAL 87 HG13 0.10 -0.01 -0.08 -0.04 0.97 0.94 3ipmB1 VAL 87 HG23 0.05 0.12 -0.03 -0.04 0.95 1.04 3ipmB1 LEU 88 H 0.00 0.62 -0.04 -0.55 8.37 8.41 3ipmB1 LEU 88 HA -0.12 -0.04 0.35 -0.75 4.35 3.78 3ipmB1 LEU 88 HB2 -0.07 0.12 0.08 -0.04 1.64 1.73 3ipmB1 LEU 88 HB3 -0.11 -0.07 -0.07 -0.04 1.64 1.35 3ipmB1 LEU 88 HG -0.21 0.05 0.09 -0.04 1.64 1.52 3ipmB1 LEU 88 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.61 3ipmB1 LEU 88 HD23 -1.02 -0.01 -0.01 -0.04 0.89 -0.20 3ipmB1 VAL 89 H 0.01 0.60 -0.21 -0.55 8.24 8.09 3ipmB1 VAL 89 HA 0.05 -0.08 0.24 -0.75 4.13 3.59 3ipmB1 VAL 89 HB 0.02 0.30 0.11 -0.04 2.12 2.51 3ipmB1 VAL 89 HG13 0.01 -0.03 -0.21 -0.04 0.97 0.70 3ipmB1 VAL 89 HG23 -0.02 0.06 -0.16 -0.04 0.95 0.79 3ipmB1 ASP 90 H 0.05 0.58 -0.19 -0.55 8.40 8.29 3ipmB1 ASP 90 HA 0.03 -0.02 0.39 -0.75 4.63 4.27 3ipmB1 ASP 90 HB2 0.06 0.26 0.18 -0.04 2.71 3.16 3ipmB1 ASP 90 HB3 0.06 -0.06 -0.06 -0.04 2.70 2.60 3ipmB1 PHE 91 H 0.18 0.48 -0.02 -0.55 8.34 8.42 3ipmB1 PHE 91 HA -0.02 -0.04 0.34 -0.75 4.62 4.14 3ipmB1 PHE 91 HB2 -0.06 0.03 0.11 -0.04 3.15 3.19 3ipmB1 PHE 91 HB3 -0.06 0.09 0.08 -0.04 3.06 3.13 3ipmB1 PHE 91 HD2 -0.04 -0.01 -0.13 -0.04 7.28 7.06 3ipmB1 PHE 91 HE2 -0.03 0.05 -0.19 -0.04 7.38 7.17 3ipmB1 PHE 91 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 3ipmB1 ALA 92 H 0.16 0.60 -0.29 -0.55 8.40 8.33 3ipmB1 ALA 92 HA 0.02 -0.03 0.29 -0.75 4.34 3.86 3ipmB1 ALA 92 HB3 0.20 0.04 0.01 -0.04 1.41 1.62 3ipmB1 ARG 93 H 0.03 0.60 0.03 -0.55 8.46 8.57 3ipmB1 ARG 93 HA -0.01 -0.02 0.37 -0.75 4.34 3.93 3ipmB1 ARG 93 HB2 0.00 0.09 0.23 -0.04 1.90 2.18 3ipmB1 ARG 93 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.72 3ipmB1 ARG 93 HG2 0.01 -0.03 0.14 -0.04 1.67 1.75 3ipmB1 ARG 93 HG3 0.02 0.05 -0.03 -0.04 1.67 1.68 3ipmB1 ARG 93 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.10 3ipmB1 ARG 93 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 3ipmB1 ILE 94 H -0.06 1.04 -0.06 -0.55 8.25 8.62 3ipmB1 ILE 94 HA -0.09 -0.03 0.41 -0.75 4.18 3.72 3ipmB1 ILE 94 HB -0.22 0.03 0.12 -0.04 1.89 1.78 3ipmB1 ILE 94 HG12 -0.04 -0.05 -0.02 -0.04 1.49 1.34 3ipmB1 ILE 94 HG13 -0.03 0.19 -0.05 -0.04 1.21 1.27 3ipmB1 ILE 94 HG23 -0.16 -0.02 -0.14 -0.04 0.93 0.57 3ipmB1 ILE 94 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.70 3ipmB1 SER 95 H -0.35 1.14 0.13 -0.55 8.46 8.83 3ipmB1 SER 95 HA -0.30 -0.08 0.35 -0.75 4.49 3.71 3ipmB1 SER 95 HB2 -0.26 0.17 0.15 -0.04 3.95 3.97 3ipmB1 SER 95 HB3 -0.20 -0.08 -0.01 -0.04 3.93 3.59 3ipmB1 ALA 96 H -0.12 0.88 -0.25 -0.55 8.40 8.37 3ipmB1 ALA 96 HA -0.07 -0.12 0.28 -0.75 4.34 3.67 3ipmB1 ALA 96 HB3 -0.04 0.08 0.05 -0.04 1.41 1.46 3ipmB1 GLN 97 H -0.07 0.53 -0.10 -0.55 8.47 8.29 3ipmB1 GLN 97 HA -0.05 -0.07 0.29 -0.75 4.36 3.78 3ipmB1 GLN 97 HB2 -0.07 0.18 0.21 -0.04 2.15 2.43 3ipmB1 GLN 97 HB3 -0.05 -0.07 -0.01 -0.04 2.02 1.85 3ipmB1 GLN 97 HG2 -0.04 0.26 0.13 -0.04 2.40 2.71 3ipmB1 GLN 97 HG3 -0.03 -0.05 0.03 -0.04 2.39 2.30 3ipmB1 GLN 97 HE21 -0.01 -0.10 0.02 -0.04 6.97 6.83 3ipmB1 GLN 97 HE22 -0.02 0.23 0.08 -0.04 7.69 7.94 3ipmB1 GLN 98 H -0.10 0.47 -0.01 -0.55 8.47 8.28 3ipmB1 GLN 98 HA -0.08 -0.02 0.37 -0.75 4.36 3.87 3ipmB1 GLN 98 HB2 -0.12 0.07 0.12 -0.04 2.15 2.18 3ipmB1 GLN 98 HB3 -0.10 -0.04 0.04 -0.04 2.02 1.88 3ipmB1 GLN 98 HG2 -0.09 -0.04 0.03 -0.04 2.40 2.26 3ipmB1 GLN 98 HG3 -0.12 0.23 0.07 -0.04 2.39 2.52 3ipmB1 GLN 98 HE21 -0.09 -0.01 -0.04 -0.04 6.97 6.78 3ipmB1 GLN 98 HE22 -0.08 -0.01 -0.03 -0.04 7.69 7.53 3ipmB1 GLU 99 H -0.08 0.71 -0.17 -0.55 8.60 8.51 3ipmB1 GLU 99 HA -0.05 -0.05 0.36 -0.75 4.29 3.79 3ipmB1 GLU 99 HB2 -0.05 0.37 0.16 -0.04 2.09 2.53 3ipmB1 GLU 99 HB3 0.02 -0.12 -0.09 -0.04 1.99 1.75 3ipmB1 GLU 99 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.26 3ipmB1 GLU 99 HG3 -0.03 -0.02 -0.19 -0.04 2.34 2.05 3ipmB1 LYS 100 H -0.04 0.64 -0.10 -0.55 8.42 8.37 3ipmB1 LYS 100 HA 0.01 -0.14 -0.01 -0.75 4.32 3.42 3ipmB1 LYS 100 HB2 -0.03 0.10 -0.05 -0.04 1.87 1.85 3ipmB1 LYS 100 HB3 -0.03 0.08 -0.03 -0.04 1.79 1.76 3ipmB1 LYS 100 HG2 -0.03 0.08 -0.09 -0.04 1.46 1.37 3ipmB1 LYS 100 HG3 -0.03 -0.28 -0.04 -0.04 1.46 1.06 3ipmB1 LYS 100 HD2 -0.03 -0.00 -0.07 -0.04 1.69 1.54 3ipmB1 LYS 100 HD3 -0.03 0.06 -0.05 -0.04 1.68 1.62 3ipmB1 LYS 100 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.88 3ipmB1 LYS 100 HE3 -0.07 0.09 0.01 -0.04 2.99 2.98 3ipmB1 VAL 101 H -0.06 0.58 -0.23 -0.55 8.24 7.97 3ipmB1 VAL 101 HA -0.04 0.12 0.73 -0.75 4.13 4.19 3ipmB1 VAL 101 HB -0.05 -0.04 -0.03 -0.04 2.12 1.97 3ipmB1 VAL 101 HG13 -0.08 0.03 0.05 -0.04 0.97 0.93 3ipmB1 VAL 101 HG23 -0.05 -0.01 -0.04 -0.04 0.95 0.81 3ipmB1 THR 102 H -0.16 0.57 0.06 -0.55 8.28 8.20 3ipmB1 THR 102 HA -0.16 0.11 0.64 -0.75 4.39 4.23 3ipmB1 THR 102 HB -0.55 -0.04 0.06 -0.04 4.32 3.75 3ipmB1 THR 102 HG23 -0.17 -0.02 0.03 -0.04 1.22 1.02 3ipmB1 TYR 103 H -0.04 0.26 -0.22 -0.55 8.29 7.74 3ipmB1 TYR 103 HA -0.02 0.22 0.96 -0.75 4.56 4.96 3ipmB1 TYR 103 HB2 -0.03 0.16 0.13 -0.04 3.06 3.27 3ipmB1 TYR 103 HB3 -0.03 -0.07 0.20 -0.04 2.98 3.05 3ipmB1 TYR 103 HD2 -0.03 0.06 0.05 -0.04 7.15 7.20 3ipmB1 TYR 103 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.75 3ipmB1 GLY 104 H 0.02 0.16 -0.29 -0.55 8.43 7.78 3ipmB1 GLY 104 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 3ipmB1 GLY 104 HA3 0.02 0.06 0.50 -0.51 4.01 4.08 3ipmB1 SER 105 H 0.06 0.16 -0.47 -0.55 8.46 7.67 3ipmB1 SER 105 HA -0.03 0.05 0.43 -0.75 4.49 4.18 3ipmB1 SER 105 HB2 -0.06 -0.06 -0.05 -0.04 3.95 3.73 3ipmB1 SER 105 HB3 -0.04 0.20 -0.05 -0.04 3.93 4.01 3ipmB1 LEU 106 H -0.06 0.16 0.01 -0.55 8.37 7.94 3ipmB1 LEU 106 HA 0.01 0.09 0.28 -0.75 4.35 3.98 3ipmB1 LEU 106 HB2 -0.03 0.04 0.02 -0.04 1.64 1.63 3ipmB1 LEU 106 HB3 -0.04 -0.01 0.12 -0.04 1.64 1.67 3ipmB1 LEU 106 HG -0.02 0.00 -0.11 -0.04 1.64 1.48 3ipmB1 LEU 106 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.69 3ipmB1 LEU 106 HD23 -0.02 0.00 -0.34 -0.04 0.89 0.49 3ipmB1 VAL 107 H 0.00 0.51 0.16 -0.55 8.24 8.36 3ipmB1 VAL 107 HA -0.03 0.03 0.26 -0.75 4.13 3.63 3ipmB1 VAL 107 HB -0.13 -0.05 0.17 -0.04 2.12 2.07 3ipmB1 VAL 107 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.71 3ipmB1 VAL 107 HG23 -0.07 0.08 0.03 -0.04 0.95 0.95 3ipmB1 ASN 108 H -0.05 0.18 -0.01 -0.55 8.53 8.10 3ipmB1 ASN 108 HA 0.01 0.14 0.89 -0.75 4.76 5.04 3ipmB1 ASN 108 HB2 -0.05 0.11 0.05 -0.04 2.88 2.95 3ipmB1 ASN 108 HB3 -0.04 -0.12 0.11 -0.04 2.79 2.70 3ipmB1 ASN 108 HD21 0.02 0.07 -0.01 -0.04 7.03 7.07 3ipmB1 ASN 108 HD22 -0.02 0.07 -0.01 -0.04 7.74 7.73 3ipmB1 ILE 109 H 0.06 0.23 0.03 -0.55 8.25 8.02 3ipmB1 ILE 109 HA -0.00 0.12 0.18 -0.75 4.18 3.72 3ipmB1 ILE 109 HB 0.23 0.00 -0.09 -0.04 1.89 1.98 3ipmB1 ILE 109 HG12 0.08 0.04 -0.20 -0.04 1.49 1.37 3ipmB1 ILE 109 HG13 0.07 0.00 -0.17 -0.04 1.21 1.08 3ipmB1 ILE 109 HG23 0.14 -0.00 -0.21 -0.04 0.93 0.82 3ipmB1 ILE 109 HD13 0.12 0.04 -0.43 -0.04 0.88 0.58 3ipmB1 GLU 110 H 0.03 0.00 -0.65 -0.55 8.60 7.43 3ipmB1 GLU 110 HA -0.59 0.09 0.26 -0.75 4.29 3.29 3ipmB1 GLU 110 HB2 0.05 -0.00 0.01 -0.04 2.09 2.11 3ipmB1 GLU 110 HB3 -0.07 -0.00 0.03 -0.04 1.99 1.91 3ipmB1 GLU 110 HG2 -0.18 0.01 -0.13 -0.04 2.34 2.00 3ipmB1 GLU 110 HG3 -0.32 -0.00 -0.06 -0.04 2.34 1.91 3ipmB1 ASN 111 H -0.08 0.20 -0.08 -0.55 8.53 8.02 3ipmB1 ASN 111 HA -0.10 -0.01 0.27 -0.75 4.76 4.16 3ipmB1 ASN 111 HB2 -0.01 0.06 0.05 -0.04 2.88 2.94 3ipmB1 ASN 111 HB3 -0.03 0.04 0.09 -0.04 2.79 2.85 3ipmB1 ASN 111 HD21 -0.06 -0.02 0.03 -0.04 7.03 6.93 3ipmB1 ASN 111 HD22 0.03 0.05 0.01 -0.04 7.74 7.80 3ipmB1 LEU 112 H -0.17 0.26 -1.10 -0.55 8.37 6.82 3ipmB1 LEU 112 HA -0.14 0.12 0.51 -0.75 4.35 4.09 3ipmB1 LEU 112 HB2 -0.13 -0.02 -0.06 -0.04 1.64 1.39 3ipmB1 LEU 112 HB3 -0.23 0.28 0.07 -0.04 1.64 1.72 3ipmB1 LEU 112 HG -0.52 -0.02 -0.41 -0.04 1.64 0.65 3ipmB1 LEU 112 HD13 -0.15 -0.01 -0.03 -0.04 0.93 0.70 3ipmB1 LEU 112 HD23 -0.13 -0.02 -0.15 -0.04 0.89 0.55 3ipmB1 VAL 113 H -0.38 0.46 0.11 -0.55 8.24 7.88 3ipmB1 VAL 113 HA -0.53 0.03 0.32 -0.75 4.13 3.19 3ipmB1 VAL 113 HB -0.62 0.08 0.04 -0.04 2.12 1.58 3ipmB1 VAL 113 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.74 3ipmB1 VAL 113 HG23 -0.63 0.04 -0.06 -0.04 0.95 0.26 3ipmB1 LYS 114 H -0.20 0.36 -0.22 -0.55 8.42 7.80 3ipmB1 LYS 114 HA -0.08 0.08 0.38 -0.75 4.32 3.94 3ipmB1 LYS 114 HB2 -0.10 -0.02 -0.06 -0.04 1.87 1.66 3ipmB1 LYS 114 HB3 -0.07 0.01 0.10 -0.04 1.79 1.79 3ipmB1 LYS 114 HG2 -0.02 0.03 -0.07 -0.04 1.46 1.36 3ipmB1 LYS 114 HG3 -0.02 -0.02 -0.14 -0.04 1.46 1.23 3ipmB1 LYS 114 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.52 3ipmB1 LYS 114 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.62 3ipmB1 LYS 114 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 3ipmB1 LYS 114 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.83 3ipmB1 ARG 115 H -0.05 0.41 -0.19 -0.55 8.46 8.08 3ipmB1 ARG 115 HA 0.08 -0.01 0.25 -0.75 4.34 3.91 3ipmB1 ARG 115 HB2 -0.03 0.21 0.10 -0.04 1.90 2.13 3ipmB1 ARG 115 HB3 0.14 -0.02 -0.10 -0.04 1.80 1.77 3ipmB1 ARG 115 HG2 0.03 -0.05 0.05 -0.04 1.67 1.66 3ipmB1 ARG 115 HG3 -0.02 0.11 0.10 -0.04 1.67 1.82 3ipmB1 ARG 115 HD2 -0.12 0.03 0.02 -0.04 3.22 3.10 3ipmB1 ARG 115 HD3 -0.20 -0.03 0.01 -0.04 3.22 2.96 3ipmB1 VAL 116 H 0.00 0.28 -0.61 -0.55 8.24 7.37 3ipmB1 VAL 116 HA 0.08 0.02 0.44 -0.75 4.13 3.92 3ipmB1 VAL 116 HB 0.04 0.08 0.01 -0.04 2.12 2.22 3ipmB1 VAL 116 HG13 0.11 -0.02 -0.17 -0.04 0.97 0.85 3ipmB1 VAL 116 HG23 0.15 0.04 -0.11 -0.04 0.95 0.99 3ipmB1 ALA 117 H -0.02 0.63 -0.01 -0.55 8.40 8.46 3ipmB1 ALA 117 HA -0.01 -0.03 0.42 -0.75 4.34 3.97 3ipmB1 ALA 117 HB3 -0.01 0.08 0.13 -0.04 1.41 1.57 3ipmB1 ASP 118 H -0.01 0.69 -0.06 -0.55 8.40 8.47 3ipmB1 ASP 118 HA -0.00 0.02 0.33 -0.75 4.63 4.22 3ipmB1 ASP 118 HB2 0.03 0.08 -0.04 -0.04 2.71 2.73 3ipmB1 ASP 118 HB3 0.02 -0.03 -0.04 -0.04 2.70 2.61 3ipmB1 GLN 119 H -0.08 0.37 -0.42 -0.55 8.47 7.80 3ipmB1 GLN 119 HA -0.10 -0.01 0.41 -0.75 4.36 3.91 3ipmB1 GLN 119 HB2 -0.63 0.06 0.13 -0.04 2.15 1.66 3ipmB1 GLN 119 HB3 -0.48 0.11 0.21 -0.04 2.02 1.82 3ipmB1 GLN 119 HG2 -1.14 -0.05 -0.03 -0.04 2.40 1.14 3ipmB1 GLN 119 HG3 -0.58 0.01 -0.28 -0.04 2.39 1.49 3ipmB1 GLN 119 HE21 -0.11 -0.01 -0.03 -0.04 6.97 6.78 3ipmB1 GLN 119 HE22 -0.72 -0.03 -0.03 -0.04 7.69 6.87 3ipmB1 MET 120 H -0.22 0.60 -0.01 -0.55 8.47 8.29 3ipmB1 MET 120 HA -0.15 -0.10 0.34 -0.75 4.52 3.85 3ipmB1 MET 120 HB2 -0.08 0.06 0.09 -0.04 2.15 2.18 3ipmB1 MET 120 HB3 -0.06 0.12 0.05 -0.04 2.03 2.10 3ipmB1 MET 120 HG2 -0.63 -0.14 0.04 -0.04 2.63 1.87 3ipmB1 MET 120 HG3 -0.29 0.28 0.11 -0.04 2.56 2.61 3ipmB1 MET 120 HE3 -0.13 -0.02 -0.09 -0.04 2.10 1.82 3ipmB1 GLN 121 H -0.02 0.57 -0.38 -0.55 8.47 8.09 3ipmB1 GLN 121 HA 0.02 0.10 0.14 -0.75 4.36 3.86 3ipmB1 GLN 121 HB2 0.00 0.03 0.07 -0.04 2.15 2.21 3ipmB1 GLN 121 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 3ipmB1 GLN 121 HG2 0.01 0.16 0.05 -0.04 2.40 2.58 3ipmB1 GLN 121 HG3 0.01 -0.10 -0.03 -0.04 2.39 2.24 3ipmB1 GLN 121 HE21 0.02 -0.03 -0.16 -0.04 6.97 6.76 3ipmB1 GLN 121 HE22 0.02 0.03 -0.06 -0.04 7.69 7.64 3ipmB1 GLN 122 H 0.01 0.51 -0.06 -0.55 8.47 8.38 3ipmB1 GLN 122 HA -0.18 -0.03 0.31 -0.75 4.36 3.71 3ipmB1 GLN 122 HB2 0.09 0.29 0.21 -0.04 2.15 2.70 3ipmB1 GLN 122 HB3 -0.26 -0.08 -0.02 -0.04 2.02 1.62 3ipmB1 GLN 122 HG2 -0.18 -0.07 0.05 -0.04 2.40 2.16 3ipmB1 GLN 122 HG3 -0.04 0.13 0.10 -0.04 2.39 2.54 3ipmB1 GLN 122 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.87 3ipmB1 GLN 122 HE22 -0.14 -0.02 -0.02 -0.04 7.69 7.47 3ipmB1 TYR 123 H 0.50 0.32 -0.26 -0.55 8.29 8.30 3ipmB1 TYR 123 HA -0.14 -0.06 0.22 -0.75 4.56 3.83 3ipmB1 TYR 123 HB2 0.05 0.18 0.05 -0.04 3.06 3.30 3ipmB1 TYR 123 HB3 -0.09 -0.06 -0.15 -0.04 2.98 2.64 3ipmB1 TYR 123 HD2 -0.13 0.14 0.04 -0.04 7.15 7.15 3ipmB1 TYR 123 HE2 -0.08 -0.02 -0.01 -0.04 6.85 6.70 3ipmB1 THR 124 H -0.00 0.76 -0.83 -0.55 8.28 7.67 3ipmB1 THR 124 HA 0.01 0.06 0.94 -0.75 4.39 4.65 3ipmB1 THR 124 HB -0.01 -0.17 0.23 -0.04 4.32 4.33 3ipmB1 THR 124 HG23 0.05 0.01 -0.06 -0.04 1.22 1.17 3ipmB1 GLN 125 H -0.04 -0.07 0.01 -0.55 8.47 7.83 3ipmB1 GLN 125 HA 0.05 0.12 0.64 -0.75 4.36 4.42 3ipmB1 GLN 125 HB2 0.04 0.08 -0.25 -0.04 2.15 1.98 3ipmB1 GLN 125 HB3 0.04 0.05 0.00 -0.04 2.02 2.08 3ipmB1 GLN 125 HG2 0.32 -0.06 0.01 -0.04 2.40 2.62 3ipmB1 GLN 125 HG3 0.12 -0.01 0.15 -0.04 2.39 2.61 3ipmB1 GLN 125 HE21 0.09 -0.04 -0.00 -0.04 6.97 6.98 3ipmB1 GLN 125 HE22 0.11 -0.00 0.04 -0.04 7.69 7.79 3ipmB1 TYR 126 H 0.06 0.04 0.08 -0.55 8.29 7.92 3ipmB1 TYR 126 HA -0.04 0.17 1.00 -0.75 4.56 4.93 3ipmB1 TYR 126 HB2 -0.13 -0.02 0.00 -0.04 3.06 2.87 3ipmB1 TYR 126 HB3 -0.08 0.07 0.04 -0.04 2.98 2.98 3ipmB1 TYR 126 HD2 -0.07 -0.07 -0.82 -0.04 7.15 6.15 3ipmB1 TYR 126 HE2 -0.03 -0.00 -0.07 -0.04 6.85 6.71 3ipmB1 GLY 127 H 0.03 0.12 0.13 -0.55 8.43 8.15 3ipmB1 GLY 127 HA2 0.01 0.07 0.59 -0.51 4.01 4.17 3ipmB1 GLY 127 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 3ipmB1 GLY 128 H -0.01 0.12 0.17 -0.55 8.43 8.17 3ipmB1 GLY 128 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 3ipmB1 GLY 128 HA3 -0.01 0.10 0.47 -0.51 4.01 4.06 3ipmB1 VAL 129 H -0.02 0.17 -0.48 -0.55 8.24 7.37 3ipmB1 VAL 129 HA -0.04 0.15 0.82 -0.75 4.13 4.30 3ipmB1 VAL 129 HB -0.14 0.10 -0.11 -0.04 2.12 1.93 3ipmB1 VAL 129 HG13 -0.31 -0.03 0.07 -0.04 0.97 0.66 3ipmB1 VAL 129 HG23 -0.15 0.06 -0.32 -0.04 0.95 0.50 3ipmB1 ARG 130 H 0.02 0.26 0.19 -0.55 8.46 8.37 3ipmB1 ARG 130 HA 0.01 0.16 0.79 -0.75 4.34 4.53 3ipmB1 ARG 130 HB2 -0.00 0.02 0.08 -0.04 1.90 1.96 3ipmB1 ARG 130 HB3 -0.01 -0.04 -0.12 -0.04 1.80 1.60 3ipmB1 ARG 130 HG2 -0.04 -0.08 0.04 -0.04 1.67 1.55 3ipmB1 ARG 130 HG3 -0.07 0.15 -0.17 -0.04 1.67 1.54 3ipmB1 ARG 130 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 3ipmB1 ARG 130 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 3ipmB1 PRO 131 HA 0.08 0.07 0.45 -0.51 4.44 4.52 3ipmB1 PRO 131 HB2 0.04 -0.06 -0.08 -0.04 2.28 2.14 3ipmB1 PRO 131 HB3 0.08 0.18 0.02 -0.04 2.02 2.26 3ipmB1 PRO 131 HG2 0.02 -0.10 0.02 -0.04 2.03 1.94 3ipmB1 PRO 131 HG3 0.05 0.40 -0.05 -0.04 2.03 2.38 3ipmB1 PRO 131 HD2 0.02 0.01 0.12 -0.04 3.68 3.79 3ipmB1 PRO 131 HD3 0.02 0.14 0.24 -0.04 3.65 4.00 3ipmB1 TYR 132 H 0.26 0.24 0.21 -0.55 8.29 8.45 3ipmB1 TYR 132 HA -0.06 0.05 0.62 -0.75 4.56 4.42 3ipmB1 TYR 132 HB2 -0.10 0.10 0.18 -0.04 3.06 3.20 3ipmB1 TYR 132 HB3 -0.09 -0.09 0.03 -0.04 2.98 2.79 3ipmB1 TYR 132 HD2 -0.19 0.02 0.11 -0.04 7.15 7.04 3ipmB1 TYR 132 HE2 -0.79 0.01 -0.05 -0.04 6.85 5.98 3ipmB1 GLY 133 H 0.03 0.08 0.14 -0.55 8.43 8.14 3ipmB1 GLY 133 HA2 0.04 0.26 0.66 -0.51 4.01 4.46 3ipmB1 GLY 133 HA3 0.02 -0.07 0.45 -0.51 4.01 3.90 3ipmB1 VAL 134 H 0.07 0.28 -0.76 -0.55 8.24 7.28 3ipmB1 VAL 134 HA -0.00 0.23 0.82 -0.75 4.13 4.42 3ipmB1 VAL 134 HB -0.00 0.04 -0.21 -0.04 2.12 1.91 3ipmB1 VAL 134 HG13 -0.05 -0.02 -0.24 -0.04 0.97 0.62 3ipmB1 VAL 134 HG23 0.03 -0.02 -0.56 -0.04 0.95 0.36 3ipmB1 SER 135 H -0.04 0.11 0.15 -0.55 8.46 8.13 3ipmB1 SER 135 HA -0.04 0.31 0.86 -0.75 4.49 4.86 3ipmB1 SER 135 HB2 -0.04 0.04 0.13 -0.04 3.95 4.04 3ipmB1 SER 135 HB3 -0.05 0.00 -0.07 -0.04 3.93 3.78 3ipmB1 LEU 136 H -0.10 0.68 0.25 -0.55 8.37 8.65 3ipmB1 LEU 136 HA -0.23 0.44 1.18 -0.75 4.35 4.99 3ipmB1 LEU 136 HB2 -0.39 -0.06 0.02 -0.04 1.64 1.17 3ipmB1 LEU 136 HB3 -0.78 -0.01 -0.14 -0.04 1.64 0.67 3ipmB1 LEU 136 HG -0.18 0.00 -0.26 -0.04 1.64 1.16 3ipmB1 LEU 136 HD13 -0.10 -0.05 -0.42 -0.04 0.93 0.32 3ipmB1 LEU 136 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 3ipmB1 ILE 137 H -0.29 0.70 0.37 -0.55 8.25 8.48 3ipmB1 ILE 137 HA -0.11 0.24 1.16 -0.75 4.18 4.72 3ipmB1 ILE 137 HB -0.12 -0.03 0.13 -0.04 1.89 1.83 3ipmB1 ILE 137 HG12 -0.12 -0.02 -0.16 -0.04 1.49 1.14 3ipmB1 ILE 137 HG13 -0.13 -0.02 -0.29 -0.04 1.21 0.72 3ipmB1 ILE 137 HG23 -0.06 0.01 -0.19 -0.04 0.93 0.65 3ipmB1 ILE 137 HD13 -0.12 -0.03 -0.12 -0.04 0.88 0.57 3ipmB1 PHE 138 H 0.16 0.53 0.28 -0.55 8.34 8.76 3ipmB1 PHE 138 HA 0.06 0.23 0.91 -0.75 4.62 5.07 3ipmB1 PHE 138 HB2 0.25 -0.09 0.02 -0.04 3.15 3.29 3ipmB1 PHE 138 HB3 0.16 -0.02 -0.05 -0.04 3.06 3.11 3ipmB1 PHE 138 HD2 0.05 0.01 -0.18 -0.04 7.28 7.12 3ipmB1 PHE 138 HE2 -0.00 0.02 -0.15 -0.04 7.38 7.20 3ipmB1 PHE 138 HZ -0.01 0.03 -0.17 -0.04 7.32 7.13 3ipmB1 ALA 139 H 0.27 0.52 0.34 -0.55 8.40 8.99 3ipmB1 ALA 139 HA 0.13 0.28 0.58 -0.75 4.34 4.58 3ipmB1 ALA 139 HB3 0.12 0.00 -0.09 -0.04 1.41 1.41 3ipmB1 GLY 140 H 0.07 0.36 0.35 -0.55 8.43 8.67 3ipmB1 GLY 140 HA2 0.09 0.06 0.37 -0.51 4.01 4.03 3ipmB1 GLY 140 HA3 0.23 0.10 0.70 -0.51 4.01 4.54 3ipmB1 ILE 141 H 0.14 0.68 0.30 -0.55 8.25 8.82 3ipmB1 ILE 141 HA 0.02 0.35 0.98 -0.75 4.18 4.77 3ipmB1 ILE 141 HB 0.11 0.03 0.06 -0.04 1.89 2.05 3ipmB1 ILE 141 HG12 -0.11 0.02 -0.27 -0.04 1.49 1.09 3ipmB1 ILE 141 HG13 -0.08 -0.05 -0.26 -0.04 1.21 0.77 3ipmB1 ILE 141 HG23 0.04 -0.04 -0.15 -0.04 0.93 0.74 3ipmB1 ILE 141 HD13 -0.11 0.10 -0.31 -0.04 0.88 0.52 3ipmB1 ASP 142 H 0.04 0.32 0.29 -0.55 8.40 8.50 3ipmB1 ASP 142 HA 0.04 0.30 0.86 -0.75 4.63 5.08 3ipmB1 ASP 142 HB2 0.03 0.50 0.42 -0.04 2.71 3.61 3ipmB1 ASP 142 HB3 0.06 -0.03 -0.07 -0.04 2.70 2.61 3ipmB1 GLN 143 H 0.00 0.48 0.25 -0.55 8.47 8.66 3ipmB1 GLN 143 HA 0.01 0.07 0.32 -0.75 4.36 4.00 3ipmB1 GLN 143 HB2 -0.01 -0.06 0.03 -0.04 2.15 2.07 3ipmB1 GLN 143 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 3ipmB1 GLN 143 HG2 -0.02 0.04 0.12 -0.04 2.40 2.50 3ipmB1 GLN 143 HG3 -0.03 0.00 0.02 -0.04 2.39 2.35 3ipmB1 GLN 143 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.87 3ipmB1 GLN 143 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.59 3ipmB1 ILE 144 H 0.01 -0.16 -0.72 -0.55 8.25 6.83 3ipmB1 ILE 144 HA 0.00 0.17 0.73 -0.75 4.18 4.33 3ipmB1 ILE 144 HB 0.02 -0.10 0.04 -0.04 1.89 1.80 3ipmB1 ILE 144 HG12 0.02 -0.02 -0.02 -0.04 1.49 1.42 3ipmB1 ILE 144 HG13 0.00 0.08 -0.03 -0.04 1.21 1.22 3ipmB1 ILE 144 HG23 0.00 0.02 -0.13 -0.04 0.93 0.77 3ipmB1 ILE 144 HD13 0.00 -0.05 -0.18 -0.04 0.88 0.60 3ipmB1 GLY 145 H 0.01 -0.08 0.12 -0.55 8.43 7.94 3ipmB1 GLY 145 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 3ipmB1 GLY 145 HA3 -0.02 0.24 0.93 -0.51 4.01 4.65 3ipmB1 PRO 146 HA -0.10 0.16 0.56 -0.51 4.44 4.55 3ipmB1 PRO 146 HB2 -0.11 0.07 0.09 -0.04 2.28 2.30 3ipmB1 PRO 146 HB3 -0.20 0.02 -0.01 -0.04 2.02 1.79 3ipmB1 PRO 146 HG2 -0.12 0.12 0.27 -0.04 2.03 2.25 3ipmB1 PRO 146 HG3 -0.16 -0.08 0.23 -0.04 2.03 1.98 3ipmB1 PRO 146 HD2 -0.05 0.19 0.26 -0.04 3.68 4.03 3ipmB1 PRO 146 HD3 -0.05 0.11 0.32 -0.04 3.65 3.99 3ipmB1 ARG 147 H -0.06 0.32 0.41 -0.55 8.46 8.59 3ipmB1 ARG 147 HA -0.18 0.20 0.86 -0.75 4.34 4.46 3ipmB1 ARG 147 HB2 0.07 -0.10 -0.06 -0.04 1.90 1.78 3ipmB1 ARG 147 HB3 -0.06 -0.06 -0.08 -0.04 1.80 1.56 3ipmB1 ARG 147 HG2 0.01 0.38 -0.41 -0.04 1.67 1.60 3ipmB1 ARG 147 HG3 0.10 -0.22 -0.15 -0.04 1.67 1.36 3ipmB1 ARG 147 HD2 -0.08 0.32 0.06 -0.04 3.22 3.48 3ipmB1 ARG 147 HD3 0.02 -0.10 -0.16 -0.04 3.22 2.94 3ipmB1 LEU 148 H -0.48 0.26 0.09 -0.55 8.37 7.69 3ipmB1 LEU 148 HA -0.02 0.40 0.81 -0.75 4.35 4.78 3ipmB1 LEU 148 HB2 -0.07 0.00 -0.24 -0.04 1.64 1.30 3ipmB1 LEU 148 HB3 -0.09 0.12 -0.06 -0.04 1.64 1.57 3ipmB1 LEU 148 HG -0.02 -0.05 -0.31 -0.04 1.64 1.22 3ipmB1 LEU 148 HD13 -0.02 0.09 -0.09 -0.04 0.93 0.88 3ipmB1 LEU 148 HD23 -0.06 -0.07 -0.36 -0.04 0.89 0.36 3ipmB1 PHE 149 H 0.24 0.59 0.26 -0.55 8.34 8.88 3ipmB1 PHE 149 HA 0.19 0.36 1.03 -0.75 4.62 5.45 3ipmB1 PHE 149 HB2 0.26 -0.07 -0.05 -0.04 3.15 3.26 3ipmB1 PHE 149 HB3 0.17 0.00 -0.06 -0.04 3.06 3.13 3ipmB1 PHE 149 HD2 0.09 0.02 -0.32 -0.04 7.28 7.03 3ipmB1 PHE 149 HE2 0.02 -0.02 -0.21 -0.04 7.38 7.12 3ipmB1 PHE 149 HZ 0.01 -0.04 -0.12 -0.04 7.32 7.13 3ipmB1 ASP 150 H 0.35 0.32 0.24 -0.55 8.40 8.75 3ipmB1 ASP 150 HA 0.05 0.31 1.09 -0.75 4.63 5.32 3ipmB1 ASP 150 HB2 -0.07 0.06 -0.05 -0.04 2.71 2.60 3ipmB1 ASP 150 HB3 -0.13 -0.05 -0.17 -0.04 2.70 2.31 3ipmB1 CYS 151 H 0.04 0.75 0.29 -0.55 8.50 9.02 3ipmB1 CYS 151 HA 0.09 0.35 0.91 -0.75 4.58 5.17 3ipmB1 CYS 151 HB2 0.25 -0.09 -0.02 -0.04 2.97 3.07 3ipmB1 CYS 151 HB3 0.09 -0.09 0.13 -0.04 2.97 3.06 3ipmB1 ASP 152 H 0.04 0.46 0.24 -0.55 8.40 8.60 3ipmB1 ASP 152 HA 0.00 0.16 0.76 -0.75 4.63 4.81 3ipmB1 ASP 152 HB2 0.02 0.05 0.15 -0.04 2.71 2.89 3ipmB1 ASP 152 HB3 0.03 0.08 0.11 -0.04 2.70 2.88 3ipmB1 PRO 153 HA 0.03 0.10 0.47 -0.51 4.44 4.52 3ipmB1 PRO 153 HB2 0.03 -0.04 0.03 -0.04 2.28 2.25 3ipmB1 PRO 153 HB3 0.05 0.20 0.12 -0.04 2.02 2.34 3ipmB1 PRO 153 HG2 0.02 -0.01 -0.13 -0.04 2.03 1.88 3ipmB1 PRO 153 HG3 0.02 0.21 0.04 -0.04 2.03 2.26 3ipmB1 PRO 153 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 3ipmB1 PRO 153 HD3 0.00 0.11 0.24 -0.04 3.65 3.96 3ipmB1 ALA 154 H 0.02 0.02 -0.27 -0.55 8.40 7.62 3ipmB1 ALA 154 HA 0.02 0.26 0.54 -0.75 4.34 4.41 3ipmB1 ALA 154 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 3ipmB1 GLY 155 H 0.01 0.50 -0.40 -0.55 8.43 7.99 3ipmB1 GLY 155 HA2 -0.00 0.05 0.28 -0.51 4.01 3.83 3ipmB1 GLY 155 HA3 0.01 0.17 0.63 -0.51 4.01 4.30 3ipmB1 THR 156 H 0.02 -0.02 -0.23 -0.55 8.28 7.50 3ipmB1 THR 156 HA 0.03 0.10 0.44 -0.75 4.39 4.21 3ipmB1 THR 156 HB 0.04 -0.11 0.11 -0.04 4.32 4.32 3ipmB1 THR 156 HG23 0.05 0.01 -0.18 -0.04 1.22 1.06 3ipmB1 ILE 157 H 0.04 0.22 0.24 -0.55 8.25 8.20 3ipmB1 ILE 157 HA 0.12 0.38 1.02 -0.75 4.18 4.95 3ipmB1 ILE 157 HB 0.07 -0.08 -0.12 -0.04 1.89 1.71 3ipmB1 ILE 157 HG12 0.01 0.11 0.09 -0.04 1.49 1.66 3ipmB1 ILE 157 HG13 0.02 -0.02 -0.00 -0.04 1.21 1.16 3ipmB1 ILE 157 HG23 0.05 0.02 -0.27 -0.04 0.93 0.70 3ipmB1 ILE 157 HD13 -0.09 -0.00 -0.15 -0.04 0.88 0.60 3ipmB1 ASN 158 H 0.25 0.24 0.21 -0.55 8.53 8.68 3ipmB1 ASN 158 HA 0.09 0.13 0.76 -0.75 4.76 4.99 3ipmB1 ASN 158 HB2 0.20 -0.01 0.03 -0.04 2.88 3.06 3ipmB1 ASN 158 HB3 -0.24 0.07 -0.05 -0.04 2.79 2.53 3ipmB1 ASN 158 HD21 0.03 0.00 -0.09 -0.04 7.03 6.93 3ipmB1 ASN 158 HD22 0.07 -0.00 -0.09 -0.04 7.74 7.68 3ipmB1 GLU 159 H 0.06 0.16 0.15 -0.55 8.60 8.43 3ipmB1 GLU 159 HA -0.04 0.26 1.09 -0.75 4.29 4.84 3ipmB1 GLU 159 HB2 -0.07 -0.10 0.06 -0.04 2.09 1.94 3ipmB1 GLU 159 HB3 -0.01 -0.03 0.17 -0.04 1.99 2.08 3ipmB1 GLU 159 HG2 -0.16 0.02 -0.19 -0.04 2.34 1.97 3ipmB1 GLU 159 HG3 -0.42 0.21 0.15 -0.04 2.34 2.24 3ipmB1 TYR 160 H 0.10 0.54 0.24 -0.55 8.29 8.61 3ipmB1 TYR 160 HA -0.06 0.25 0.94 -0.75 4.56 4.94 3ipmB1 TYR 160 HB2 -0.08 0.02 -0.15 -0.04 3.06 2.81 3ipmB1 TYR 160 HB3 -0.10 -0.39 0.07 -0.04 2.98 2.52 3ipmB1 TYR 160 HD2 -0.03 0.12 -0.09 -0.04 7.15 7.11 3ipmB1 TYR 160 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 3ipmB1 LYS 161 H 0.07 0.04 0.25 -0.55 8.42 8.22 3ipmB1 LYS 161 HA -0.03 0.12 0.76 -0.75 4.32 4.41 3ipmB1 LYS 161 HB2 -0.06 0.06 0.06 -0.04 1.87 1.89 3ipmB1 LYS 161 HB3 0.05 -0.01 0.12 -0.04 1.79 1.91 3ipmB1 LYS 161 HG2 0.01 0.03 -0.04 -0.04 1.46 1.43 3ipmB1 LYS 161 HG3 -0.01 -0.02 -0.19 -0.04 1.46 1.20 3ipmB1 LYS 161 HD2 0.07 0.04 -0.00 -0.04 1.69 1.75 3ipmB1 LYS 161 HD3 0.12 -0.03 0.00 -0.04 1.68 1.73 3ipmB1 LYS 161 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3ipmB1 LYS 161 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 3ipmB1 ALA 162 H 0.02 -0.14 0.19 -0.55 8.40 7.92 3ipmB1 ALA 162 HA -0.17 0.33 0.69 -0.75 4.34 4.44 3ipmB1 ALA 162 HB3 -0.52 0.05 0.02 -0.04 1.41 0.92 3ipmB1 THR 163 H -0.19 0.52 0.34 -0.55 8.28 8.41 3ipmB1 THR 163 HA -0.22 0.12 0.49 -0.75 4.39 4.03 3ipmB1 THR 163 HB -1.54 0.06 -0.10 -0.04 4.32 2.71 3ipmB1 THR 163 HG23 -0.61 -0.01 -0.24 -0.04 1.22 0.32 3ipmB1 ALA 164 H -0.22 0.28 0.19 -0.55 8.40 8.10 3ipmB1 ALA 164 HA -0.13 0.25 0.73 -0.75 4.34 4.43 3ipmB1 ALA 164 HB3 -0.08 -0.01 -0.15 -0.04 1.41 1.13 3ipmB1 ILE 165 H -0.08 0.60 0.35 -0.55 8.25 8.57 3ipmB1 ILE 165 HA -0.06 0.14 0.79 -0.75 4.18 4.29 3ipmB1 ILE 165 HB -0.06 -0.01 -0.01 -0.04 1.89 1.78 3ipmB1 ILE 165 HG12 -0.09 0.12 0.05 -0.04 1.49 1.52 3ipmB1 ILE 165 HG13 -0.07 0.03 -0.27 -0.04 1.21 0.87 3ipmB1 ILE 165 HG23 -0.09 -0.02 -0.35 -0.04 0.93 0.44 3ipmB1 ILE 165 HD13 -0.10 -0.00 -0.31 -0.04 0.88 0.42 3ipmB1 GLY 166 H -0.03 0.16 0.03 -0.55 8.43 8.04 3ipmB1 GLY 166 HA2 -0.03 0.27 0.26 -0.51 4.01 4.00 3ipmB1 GLY 166 HA3 -0.04 0.11 0.70 -0.51 4.01 4.27 3ipmB1 SER 167 H -0.02 0.63 0.13 -0.55 8.46 8.66 3ipmB1 SER 167 HA -0.01 0.12 0.39 -0.75 4.49 4.23 3ipmB1 SER 167 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.99 3ipmB1 SER 167 HB3 -0.01 0.20 0.06 -0.04 3.93 4.14 3ipmB1 GLY 168 H -0.02 -0.11 -0.75 -0.55 8.43 7.00 3ipmB1 GLY 168 HA2 -0.01 0.24 0.63 -0.51 4.01 4.36 3ipmB1 GLY 168 HA3 -0.02 -0.02 0.20 -0.51 4.01 3.66 3ipmB1 LYS 169 H -0.03 0.09 -0.27 -0.55 8.42 7.66 3ipmB1 LYS 169 HA -0.04 -0.05 0.10 -0.75 4.32 3.58 3ipmB1 LYS 169 HB2 -0.03 -0.05 -0.19 -0.04 1.87 1.56 3ipmB1 LYS 169 HB3 -0.02 -0.00 -0.09 -0.04 1.79 1.65 3ipmB1 LYS 169 HG2 -0.01 -0.03 -0.28 -0.04 1.46 1.10 3ipmB1 LYS 169 HG3 -0.05 0.15 -0.10 -0.04 1.46 1.42 3ipmB1 LYS 169 HD2 -0.03 0.00 0.06 -0.04 1.69 1.68 3ipmB1 LYS 169 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 3ipmB1 LYS 169 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 3ipmB1 LYS 169 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.90 3ipmB1 ASP 170 H -0.00 0.17 0.00 -0.55 8.40 8.03 3ipmB1 ASP 170 HA 0.02 -0.02 0.38 -0.75 4.63 4.25 3ipmB1 ASP 170 HB2 0.01 0.08 0.19 -0.04 2.71 2.95 3ipmB1 ASP 170 HB3 0.02 0.00 0.04 -0.04 2.70 2.72 3ipmB1 ALA 171 H 0.01 0.48 0.06 -0.55 8.40 8.40 3ipmB1 ALA 171 HA 0.04 0.02 0.42 -0.75 4.34 4.07 3ipmB1 ALA 171 HB3 0.02 0.05 0.13 -0.04 1.41 1.57 3ipmB1 VAL 172 H 0.00 0.20 -0.66 -0.55 8.24 7.23 3ipmB1 VAL 172 HA 0.00 0.21 0.27 -0.75 4.13 3.86 3ipmB1 VAL 172 HB -0.03 0.03 -0.17 -0.04 2.12 1.91 3ipmB1 VAL 172 HG13 -0.07 -0.02 -0.27 -0.04 0.97 0.56 3ipmB1 VAL 172 HG23 -0.05 0.01 -0.25 -0.04 0.95 0.63 3ipmB1 VAL 173 H 0.02 0.73 -0.12 -0.55 8.24 8.32 3ipmB1 VAL 173 HA 0.04 -0.00 0.48 -0.75 4.13 3.90 3ipmB1 VAL 173 HB 0.03 0.12 0.02 -0.04 2.12 2.24 3ipmB1 VAL 173 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.86 3ipmB1 VAL 173 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.81 3ipmB1 SER 174 H 0.06 0.70 -0.07 -0.55 8.46 8.61 3ipmB1 SER 174 HA 0.05 -0.01 0.31 -0.75 4.49 4.08 3ipmB1 SER 174 HB2 0.04 -0.02 0.06 -0.04 3.95 3.99 3ipmB1 SER 174 HB3 0.08 0.16 0.14 -0.04 3.93 4.27 3ipmB1 PHE 175 H 0.21 0.28 -0.61 -0.55 8.34 7.67 3ipmB1 PHE 175 HA 0.02 0.07 0.29 -0.75 4.62 4.25 3ipmB1 PHE 175 HB2 0.01 0.18 0.07 -0.04 3.15 3.37 3ipmB1 PHE 175 HB3 0.02 0.04 0.12 -0.04 3.06 3.20 3ipmB1 PHE 175 HD2 0.03 0.02 -0.19 -0.04 7.28 7.10 3ipmB1 PHE 175 HE2 0.03 -0.02 -0.15 -0.04 7.38 7.20 3ipmB1 PHE 175 HZ 0.03 -0.01 -0.07 -0.04 7.32 7.22 3ipmB1 LEU 176 H 0.39 0.45 -0.00 -0.55 8.37 8.66 3ipmB1 LEU 176 HA 0.37 -0.10 0.35 -0.75 4.35 4.21 3ipmB1 LEU 176 HB2 0.10 0.08 0.09 -0.04 1.64 1.87 3ipmB1 LEU 176 HB3 0.09 -0.05 -0.02 -0.04 1.64 1.61 3ipmB1 LEU 176 HG 0.17 0.09 0.07 -0.04 1.64 1.93 3ipmB1 LEU 176 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.69 3ipmB1 LEU 176 HD23 0.22 -0.03 -0.05 -0.04 0.89 0.99 3ipmB1 GLU 177 H 0.10 0.75 -0.54 -0.55 8.60 8.36 3ipmB1 GLU 177 HA 0.08 -0.07 0.36 -0.75 4.29 3.90 3ipmB1 GLU 177 HB2 0.06 0.57 0.08 -0.04 2.09 2.76 3ipmB1 GLU 177 HB3 0.04 -0.00 0.03 -0.04 1.99 2.02 3ipmB1 GLU 177 HG2 0.06 -0.07 0.02 -0.04 2.34 2.31 3ipmB1 GLU 177 HG3 0.05 -0.06 -0.01 -0.04 2.34 2.27 3ipmB1 ARG 178 H 0.01 0.38 -0.68 -0.55 8.46 7.62 3ipmB1 ARG 178 HA -0.01 0.03 0.55 -0.75 4.34 4.16 3ipmB1 ARG 178 HB2 -0.06 -0.12 0.20 -0.04 1.90 1.88 3ipmB1 ARG 178 HB3 -0.03 0.04 -0.14 -0.04 1.80 1.64 3ipmB1 ARG 178 HG2 -0.07 0.45 0.09 -0.04 1.67 2.10 3ipmB1 ARG 178 HG3 -0.22 -0.01 -0.17 -0.04 1.67 1.23 3ipmB1 ARG 178 HD2 -0.09 -0.08 0.02 -0.04 3.22 3.04 3ipmB1 ARG 178 HD3 -0.06 -0.02 -0.03 -0.04 3.22 3.07 3ipmB1 GLU 179 H 0.04 0.19 0.17 -0.55 8.60 8.46 3ipmB1 GLU 179 HA -0.08 0.11 0.62 -0.75 4.29 4.19 3ipmB1 GLU 179 HB2 -0.18 -0.08 -0.23 -0.04 2.09 1.55 3ipmB1 GLU 179 HB3 -0.12 -0.07 -0.05 -0.04 1.99 1.72 3ipmB1 GLU 179 HG2 -0.42 0.22 -0.75 -0.04 2.34 1.36 3ipmB1 GLU 179 HG3 -1.57 -0.08 -0.23 -0.04 2.34 0.43 3ipmB1 TYR 180 H 0.22 0.39 0.33 -0.55 8.29 8.67 3ipmB1 TYR 180 HA 0.09 -0.01 0.43 -0.75 4.56 4.32 3ipmB1 TYR 180 HB2 0.11 -0.09 0.14 -0.04 3.06 3.18 3ipmB1 TYR 180 HB3 0.07 0.15 0.15 -0.04 2.98 3.30 3ipmB1 TYR 180 HD2 0.07 0.00 -0.13 -0.04 7.15 7.05 3ipmB1 TYR 180 HE2 0.07 -0.02 -0.06 -0.04 6.85 6.79 3ipmB1 LYS 181 H -0.56 0.17 0.13 -0.55 8.42 7.61 3ipmB1 LYS 181 HA -0.25 0.09 0.75 -0.75 4.32 4.15 3ipmB1 LYS 181 HB2 -0.14 -0.02 0.12 -0.04 1.87 1.79 3ipmB1 LYS 181 HB3 -0.13 0.02 0.03 -0.04 1.79 1.67 3ipmB1 LYS 181 HG2 -0.06 0.03 0.00 -0.04 1.46 1.38 3ipmB1 LYS 181 HG3 -0.06 0.14 -0.28 -0.04 1.46 1.21 3ipmB1 LYS 181 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.55 3ipmB1 LYS 181 HD3 -0.03 -0.00 -0.05 -0.04 1.68 1.56 3ipmB1 LYS 181 HE2 -0.04 0.05 -0.03 -0.04 2.99 2.94 3ipmB1 LYS 181 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 3ipmB1 GLU 182 H -0.26 0.13 0.05 -0.55 8.60 7.97 3ipmB1 GLU 182 HA -0.19 0.07 0.35 -0.75 4.29 3.77 3ipmB1 GLU 182 HB2 0.06 -0.02 0.07 -0.04 2.09 2.16 3ipmB1 GLU 182 HB3 0.18 0.04 0.11 -0.04 1.99 2.27 3ipmB1 GLU 182 HG2 -0.02 -0.02 0.08 -0.04 2.34 2.35 3ipmB1 GLU 182 HG3 -0.01 0.03 -0.09 -0.04 2.34 2.23 3ipmB1 ASN 183 H 0.10 0.14 0.10 -0.55 8.53 8.33 3ipmB1 ASN 183 HA 0.13 -0.08 0.11 -0.75 4.76 4.16 3ipmB1 ASN 183 HB2 0.01 0.19 -0.30 -0.04 2.88 2.74 3ipmB1 ASN 183 HB3 0.04 -0.01 0.15 -0.04 2.79 2.93 3ipmB1 ASN 183 HD21 0.03 0.02 -0.05 -0.04 7.03 6.98 3ipmB1 ASN 183 HD22 0.02 0.02 -0.23 -0.04 7.74 7.51 3ipmB1 LEU 184 H 0.03 0.11 -0.38 -0.55 8.37 7.59 3ipmB1 LEU 184 HA -0.02 0.15 0.37 -0.75 4.35 4.10 3ipmB1 LEU 184 HB2 -0.00 -0.12 -0.04 -0.04 1.64 1.43 3ipmB1 LEU 184 HB3 -0.04 -0.06 -0.08 -0.04 1.64 1.42 3ipmB1 LEU 184 HG -0.14 0.35 0.12 -0.04 1.64 1.93 3ipmB1 LEU 184 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.72 3ipmB1 LEU 184 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.79 3ipmB1 PRO 185 HA -0.08 0.12 0.61 -0.51 4.44 4.58 3ipmB1 PRO 185 HB2 -0.04 -0.01 0.09 -0.04 2.28 2.27 3ipmB1 PRO 185 HB3 -0.02 0.11 0.15 -0.04 2.02 2.22 3ipmB1 PRO 185 HG2 -0.04 -0.15 0.21 -0.04 2.03 2.00 3ipmB1 PRO 185 HG3 -0.02 0.11 0.12 -0.04 2.03 2.19 3ipmB1 PRO 185 HD2 -0.03 0.08 0.21 -0.04 3.68 3.91 3ipmB1 PRO 185 HD3 -0.02 0.24 0.21 -0.04 3.65 4.04 3ipmB1 GLU 186 H -0.58 0.29 0.16 -0.55 8.60 7.93 3ipmB1 GLU 186 HA -1.23 0.08 0.25 -0.75 4.29 2.63 3ipmB1 GLU 186 HB2 -0.32 0.12 0.07 -0.04 2.09 1.92 3ipmB1 GLU 186 HB3 -0.12 -0.12 0.05 -0.04 1.99 1.75 3ipmB1 GLU 186 HG2 0.03 -0.01 -0.23 -0.04 2.34 2.09 3ipmB1 GLU 186 HG3 -0.19 0.02 -0.10 -0.04 2.34 2.03 3ipmB1 LYS 187 H -0.04 0.10 -0.04 -0.55 8.42 7.89 3ipmB1 LYS 187 HA 0.26 0.01 0.33 -0.75 4.32 4.17 3ipmB1 LYS 187 HB2 0.06 -0.02 0.12 -0.04 1.87 1.98 3ipmB1 LYS 187 HB3 0.02 0.05 0.05 -0.04 1.79 1.87 3ipmB1 LYS 187 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 3ipmB1 LYS 187 HG3 0.32 -0.01 0.06 -0.04 1.46 1.79 3ipmB1 LYS 187 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 3ipmB1 LYS 187 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 3ipmB1 LYS 187 HE2 -0.36 0.02 -0.03 -0.04 2.99 2.58 3ipmB1 LYS 187 HE3 -0.21 0.00 -0.01 -0.04 2.99 2.74 3ipmB1 GLU 188 H -0.04 0.88 -0.08 -0.55 8.60 8.81 3ipmB1 GLU 188 HA 0.03 0.07 0.49 -0.75 4.29 4.13 3ipmB1 GLU 188 HB2 -0.04 0.09 0.12 -0.04 2.09 2.22 3ipmB1 GLU 188 HB3 -0.01 -0.00 -0.09 -0.04 1.99 1.84 3ipmB1 GLU 188 HG2 0.00 0.00 0.05 -0.04 2.34 2.35 3ipmB1 GLU 188 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.31 3ipmB1 ALA 189 H -0.10 0.21 -0.44 -0.55 8.40 7.52 3ipmB1 ALA 189 HA 0.05 0.03 0.34 -0.75 4.34 4.00 3ipmB1 ALA 189 HB3 -0.02 0.02 -0.10 -0.04 1.41 1.26 3ipmB1 VAL 190 H -0.03 0.67 -0.31 -0.55 8.24 8.02 3ipmB1 VAL 190 HA -0.11 -0.02 0.21 -0.75 4.13 3.45 3ipmB1 VAL 190 HB 0.21 0.21 0.10 -0.04 2.12 2.60 3ipmB1 VAL 190 HG13 -0.77 -0.01 -0.16 -0.04 0.97 -0.02 3ipmB1 VAL 190 HG23 -0.06 0.10 -0.25 -0.04 0.95 0.70 3ipmB1 THR 191 H 0.19 0.45 -0.13 -0.55 8.28 8.24 3ipmB1 THR 191 HA 0.17 0.06 0.43 -0.75 4.39 4.29 3ipmB1 THR 191 HB 0.10 -0.01 -0.05 -0.04 4.32 4.32 3ipmB1 THR 191 HG23 0.31 0.02 0.06 -0.04 1.22 1.56 3ipmB1 LEU 192 H 0.07 0.55 -0.12 -0.55 8.37 8.32 3ipmB1 LEU 192 HA 0.10 0.01 0.34 -0.75 4.35 4.05 3ipmB1 LEU 192 HB2 0.10 0.04 0.09 -0.04 1.64 1.83 3ipmB1 LEU 192 HB3 0.10 0.09 0.13 -0.04 1.64 1.93 3ipmB1 LEU 192 HG 0.33 -0.03 -0.09 -0.04 1.64 1.82 3ipmB1 LEU 192 HD13 0.15 -0.00 -0.12 -0.04 0.93 0.91 3ipmB1 LEU 192 HD23 0.23 -0.01 -0.45 -0.04 0.89 0.62 3ipmB1 GLY 193 H 0.02 0.60 -0.27 -0.55 8.43 8.23 3ipmB1 GLY 193 HA2 -0.09 -0.04 0.33 -0.51 4.01 3.70 3ipmB1 GLY 193 HA3 -0.05 0.05 0.19 -0.51 4.01 3.70 3ipmB1 ILE 194 H -0.05 0.40 -0.27 -0.55 8.25 7.78 3ipmB1 ILE 194 HA -0.09 -0.06 0.34 -0.75 4.18 3.62 3ipmB1 ILE 194 HB 0.03 0.16 0.23 -0.04 1.89 2.26 3ipmB1 ILE 194 HG12 -0.07 0.53 0.04 -0.04 1.49 1.95 3ipmB1 ILE 194 HG13 0.00 -0.05 -0.07 -0.04 1.21 1.04 3ipmB1 ILE 194 HG23 0.01 0.02 -0.10 -0.04 0.93 0.82 3ipmB1 ILE 194 HD13 -0.15 -0.05 -0.09 -0.04 0.88 0.55 3ipmB1 LYS 195 H -0.08 0.67 -0.12 -0.55 8.42 8.34 3ipmB1 LYS 195 HA -0.07 -0.00 0.41 -0.75 4.32 3.90 3ipmB1 LYS 195 HB2 -0.08 0.14 0.17 -0.04 1.87 2.06 3ipmB1 LYS 195 HB3 0.05 -0.05 -0.02 -0.04 1.79 1.72 3ipmB1 LYS 195 HG2 0.05 -0.03 0.00 -0.04 1.46 1.44 3ipmB1 LYS 195 HG3 0.03 0.11 -0.02 -0.04 1.46 1.55 3ipmB1 LYS 195 HD2 0.08 -0.02 -0.06 -0.04 1.69 1.64 3ipmB1 LYS 195 HD3 0.14 -0.02 -0.05 -0.04 1.68 1.71 3ipmB1 LYS 195 HE2 0.30 0.01 -0.04 -0.04 2.99 3.23 3ipmB1 LYS 195 HE3 0.12 -0.01 -0.03 -0.04 2.99 3.03 3ipmB1 ALA 196 H -0.68 0.66 -0.02 -0.55 8.40 7.81 3ipmB1 ALA 196 HA -1.74 -0.01 0.27 -0.75 4.34 2.11 3ipmB1 ALA 196 HB3 -0.58 0.01 0.08 -0.04 1.41 0.88 3ipmB1 LEU 197 H -0.24 0.90 -0.19 -0.55 8.37 8.30 3ipmB1 LEU 197 HA -0.11 -0.12 0.25 -0.75 4.35 3.61 3ipmB1 LEU 197 HB2 -0.11 -0.09 -0.02 -0.04 1.64 1.38 3ipmB1 LEU 197 HB3 -0.11 0.19 0.11 -0.04 1.64 1.78 3ipmB1 LEU 197 HG -0.07 0.04 -0.29 -0.04 1.64 1.29 3ipmB1 LEU 197 HD13 -0.06 -0.05 -0.12 -0.04 0.93 0.66 3ipmB1 LEU 197 HD23 -0.07 -0.02 -0.19 -0.04 0.89 0.57 3ipmB1 LYS 198 H -0.12 0.74 -0.12 -0.55 8.42 8.37 3ipmB1 LYS 198 HA -0.04 -0.12 0.36 -0.75 4.32 3.76 3ipmB1 LYS 198 HB2 -0.06 0.23 0.28 -0.04 1.87 2.28 3ipmB1 LYS 198 HB3 -0.02 -0.10 0.03 -0.04 1.79 1.66 3ipmB1 LYS 198 HG2 -0.02 -0.14 0.08 -0.04 1.46 1.33 3ipmB1 LYS 198 HG3 -0.05 0.43 0.12 -0.04 1.46 1.92 3ipmB1 LYS 198 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 3ipmB1 LYS 198 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 3ipmB1 LYS 198 HE2 0.01 -0.06 0.01 -0.04 2.99 2.90 3ipmB1 LYS 198 HE3 0.01 0.05 -0.07 -0.04 2.99 2.93 3ipmB1 SER 199 H -0.08 0.62 -0.12 -0.55 8.46 8.33 3ipmB1 SER 199 HA 0.02 -0.04 0.24 -0.75 4.49 3.96 3ipmB1 SER 199 HB2 0.11 -0.07 0.14 -0.04 3.95 4.09 3ipmB1 SER 199 HB3 0.09 -0.06 0.05 -0.04 3.93 3.98 3ipmB1 SER 200 H -0.03 0.53 -0.61 -0.55 8.46 7.80 3ipmB1 SER 200 HA 0.01 0.12 0.92 -0.75 4.49 4.78 3ipmB1 SER 200 HB2 -0.01 -0.19 0.05 -0.04 3.95 3.75 3ipmB1 SER 200 HB3 -0.03 0.02 -0.17 -0.04 3.93 3.71 3ipmB1 LEU 201 H -0.01 0.51 0.24 -0.55 8.37 8.57 3ipmB1 LEU 201 HA -0.01 -0.01 0.42 -0.75 4.35 4.00 3ipmB1 LEU 201 HB2 -0.01 0.15 0.07 -0.04 1.64 1.82 3ipmB1 LEU 201 HB3 -0.01 -0.07 0.10 -0.04 1.64 1.62 3ipmB1 LEU 201 HG -0.02 0.07 0.04 -0.04 1.64 1.68 3ipmB1 LEU 201 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.69 3ipmB1 LEU 201 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 3ipmB1 GLU 202 H -0.00 0.08 0.15 -0.55 8.60 8.28 3ipmB1 GLU 202 HA 0.00 0.20 0.85 -0.75 4.29 4.59 3ipmB1 GLU 202 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.10 3ipmB1 GLU 202 HB3 0.00 0.01 0.09 -0.04 1.99 2.04 3ipmB1 GLU 202 HG2 0.00 0.12 -0.11 -0.04 2.34 2.31 3ipmB1 GLU 202 HG3 -0.00 -0.07 -0.03 -0.04 2.34 2.20 3ipmB1 GLU 203 H 0.01 0.13 0.12 -0.55 8.60 8.30 3ipmB1 GLU 203 HA 0.01 0.04 0.32 -0.75 4.29 3.91 3ipmB1 GLU 203 HB2 0.00 -0.02 0.10 -0.04 2.09 2.14 3ipmB1 GLU 203 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 3ipmB1 GLU 203 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 3ipmB1 GLU 203 HG3 0.01 0.02 0.09 -0.04 2.34 2.41 3ipmB1 GLY 204 H 0.00 0.14 0.10 -0.55 8.43 8.13 3ipmB1 GLY 204 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 3ipmB1 GLY 204 HA3 0.00 0.14 0.73 -0.51 4.01 4.38 3ipmB1 GLU 205 H 0.00 0.57 -0.36 -0.55 8.60 8.27 3ipmB1 GLU 205 HA -0.00 -0.00 0.42 -0.75 4.29 3.96 3ipmB1 GLU 205 HB2 -0.00 0.16 0.13 -0.04 2.09 2.33 3ipmB1 GLU 205 HB3 -0.01 -0.05 -0.10 -0.04 1.99 1.79 3ipmB1 GLU 205 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.31 3ipmB1 GLU 205 HG3 -0.00 0.08 0.04 -0.04 2.34 2.42 3ipmB1 GLU 206 H -0.00 0.14 0.13 -0.55 8.60 8.32 3ipmB1 GLU 206 HA 0.00 0.17 0.86 -0.75 4.29 4.56 3ipmB1 GLU 206 HB2 0.00 0.06 0.00 -0.04 2.09 2.11 3ipmB1 GLU 206 HB3 0.00 -0.06 0.14 -0.04 1.99 2.03 3ipmB1 GLU 206 HG2 0.00 0.08 -0.27 -0.04 2.34 2.11 3ipmB1 GLU 206 HG3 0.00 0.02 -0.02 -0.04 2.34 2.30 3ipmB1 LEU 207 H -0.00 0.19 0.05 -0.55 8.37 8.06 3ipmB1 LEU 207 HA -0.01 -0.08 0.33 -0.75 4.35 3.83 3ipmB1 LEU 207 HB2 -0.02 0.00 0.10 -0.04 1.64 1.69 3ipmB1 LEU 207 HB3 -0.01 -0.02 0.17 -0.04 1.64 1.75 3ipmB1 LEU 207 HG -0.01 0.17 -0.14 -0.04 1.64 1.62 3ipmB1 LEU 207 HD13 -0.03 -0.04 -0.09 -0.04 0.93 0.72 3ipmB1 LEU 207 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 3ipmB1 LYS 208 H -0.01 -0.02 0.22 -0.55 8.42 8.06 3ipmB1 LYS 208 HA 0.00 0.09 0.46 -0.75 4.32 4.12 3ipmB1 LYS 208 HB2 -0.01 0.00 0.14 -0.04 1.87 1.96 3ipmB1 LYS 208 HB3 -0.00 -0.15 0.28 -0.04 1.79 1.87 3ipmB1 LYS 208 HG2 -0.00 0.01 0.11 -0.04 1.46 1.53 3ipmB1 LYS 208 HG3 -0.00 0.12 0.17 -0.04 1.46 1.70 3ipmB1 LYS 208 HD2 -0.01 -0.10 0.16 -0.04 1.69 1.70 3ipmB1 LYS 208 HD3 -0.00 -0.03 0.12 -0.04 1.68 1.73 3ipmB1 LYS 208 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.99 3ipmB1 LYS 208 HE3 -0.00 -0.01 0.05 -0.04 2.99 2.99 3ipmB1 ALA 209 H -0.00 0.06 0.16 -0.55 8.40 8.06 3ipmB1 ALA 209 HA 0.00 0.21 0.51 -0.75 4.34 4.30 3ipmB1 ALA 209 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 3ipmB1 PRO 210 HA -0.03 0.09 0.80 -0.51 4.44 4.78 3ipmB1 PRO 210 HB2 -0.07 0.04 -0.16 -0.04 2.28 2.06 3ipmB1 PRO 210 HB3 -0.04 -0.11 -0.07 -0.04 2.02 1.75 3ipmB1 PRO 210 HG2 -0.08 -0.02 -0.01 -0.04 2.03 1.88 3ipmB1 PRO 210 HG3 -0.06 0.03 -0.04 -0.04 2.03 1.92 3ipmB1 PRO 210 HD2 -0.02 0.00 0.17 -0.04 3.68 3.79 3ipmB1 PRO 210 HD3 -0.02 0.69 0.29 -0.04 3.65 4.57 3ipmB1 GLU 211 H -0.04 0.23 0.22 -0.55 8.60 8.46 3ipmB1 GLU 211 HA -0.03 0.07 0.53 -0.75 4.29 4.10 3ipmB1 GLU 211 HB2 -0.03 -0.00 0.02 -0.04 2.09 2.04 3ipmB1 GLU 211 HB3 -0.02 0.01 0.10 -0.04 1.99 2.04 3ipmB1 GLU 211 HG2 -0.04 0.13 0.15 -0.04 2.34 2.55 3ipmB1 GLU 211 HG3 -0.05 -0.05 -0.04 -0.04 2.34 2.16 3ipmB1 ILE 212 H -0.06 0.25 0.24 -0.55 8.25 8.13 3ipmB1 ILE 212 HA -0.14 0.38 0.89 -0.75 4.18 4.55 3ipmB1 ILE 212 HB -0.58 -0.03 0.02 -0.04 1.89 1.26 3ipmB1 ILE 212 HG12 -0.18 0.03 -0.03 -0.04 1.49 1.27 3ipmB1 ILE 212 HG13 -0.41 -0.14 0.05 -0.04 1.21 0.66 3ipmB1 ILE 212 HG23 -0.26 0.04 -0.16 -0.04 0.93 0.52 3ipmB1 ILE 212 HD13 -0.58 0.00 -0.09 -0.04 0.88 0.17 3ipmB1 ALA 213 H -0.07 0.46 0.37 -0.55 8.40 8.62 3ipmB1 ALA 213 HA 0.15 0.22 1.02 -0.75 4.34 4.97 3ipmB1 ALA 213 HB3 0.14 -0.02 -0.07 -0.04 1.41 1.42 3ipmB1 SER 214 H 0.24 0.47 0.37 -0.55 8.46 9.00 3ipmB1 SER 214 HA 0.04 0.22 0.93 -0.75 4.49 4.93 3ipmB1 SER 214 HB2 0.22 0.11 0.12 -0.04 3.95 4.36 3ipmB1 SER 214 HB3 0.14 -0.06 -0.19 -0.04 3.93 3.78 3ipmB1 ILE 215 H -0.16 0.59 0.35 -0.55 8.25 8.48 3ipmB1 ILE 215 HA -0.24 0.26 0.56 -0.75 4.18 4.00 3ipmB1 ILE 215 HB -1.41 0.00 -0.28 -0.04 1.89 0.16 3ipmB1 ILE 215 HG12 -0.24 -0.11 -0.14 -0.04 1.49 0.96 3ipmB1 ILE 215 HG13 -0.30 0.19 -0.28 -0.04 1.21 0.77 3ipmB1 ILE 215 HG23 -0.38 -0.03 -0.17 -0.04 0.93 0.31 3ipmB1 ILE 215 HD13 -0.17 -0.04 0.04 -0.04 0.88 0.68 3ipmB1 THR 216 H -0.13 0.32 0.03 -0.55 8.28 7.95 3ipmB1 THR 216 HA -0.11 0.14 0.87 -0.75 4.39 4.54 3ipmB1 THR 216 HB 0.04 0.08 0.08 -0.04 4.32 4.48 3ipmB1 THR 216 HG23 0.19 0.01 -0.15 -0.04 1.22 1.23 3ipmB1 VAL 217 H -0.07 0.07 -0.18 -0.55 8.24 7.51 3ipmB1 VAL 217 HA -0.02 -0.08 0.32 -0.75 4.13 3.59 3ipmB1 VAL 217 HB -0.01 0.05 0.12 -0.04 2.12 2.24 3ipmB1 VAL 217 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 3ipmB1 VAL 217 HG23 -0.04 -0.03 0.09 -0.04 0.95 0.93 3ipmB1 GLY 218 H 0.01 0.06 0.09 -0.55 8.43 8.04 3ipmB1 GLY 218 HA2 0.04 -0.04 0.34 -0.51 4.01 3.84 3ipmB1 GLY 218 HA3 0.01 0.16 0.71 -0.51 4.01 4.38 3ipmB1 ASN 219 H -0.09 0.33 -0.09 -0.55 8.53 8.14 3ipmB1 ASN 219 HA -0.11 0.16 1.03 -0.75 4.76 5.09 3ipmB1 ASN 219 HB2 -0.08 -0.08 0.10 -0.04 2.88 2.79 3ipmB1 ASN 219 HB3 -0.07 0.06 0.10 -0.04 2.79 2.84 3ipmB1 ASN 219 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 3ipmB1 ASN 219 HD22 -0.02 -0.03 -0.02 -0.04 7.74 7.64 3ipmB1 LYS 220 H -0.16 0.10 0.17 -0.55 8.42 7.98 3ipmB1 LYS 220 HA -0.55 0.04 0.52 -0.75 4.32 3.57 3ipmB1 LYS 220 HB2 -0.07 0.04 0.13 -0.04 1.87 1.92 3ipmB1 LYS 220 HB3 -0.06 0.02 0.16 -0.04 1.79 1.86 3ipmB1 LYS 220 HG2 -0.39 -0.06 -0.04 -0.04 1.46 0.93 3ipmB1 LYS 220 HG3 -0.19 -0.01 0.02 -0.04 1.46 1.24 3ipmB1 LYS 220 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 3ipmB1 LYS 220 HD3 0.07 -0.02 0.04 -0.04 1.68 1.73 3ipmB1 LYS 220 HE2 0.28 -0.05 0.00 -0.04 2.99 3.19 3ipmB1 LYS 220 HE3 0.11 0.03 0.01 -0.04 2.99 3.09 3ipmB1 TYR 221 H 0.12 0.40 0.26 -0.55 8.29 8.52 3ipmB1 TYR 221 HA -0.01 0.25 0.57 -0.75 4.56 4.61 3ipmB1 TYR 221 HB2 0.00 0.13 0.15 -0.04 3.06 3.30 3ipmB1 TYR 221 HB3 0.02 -0.10 -0.01 -0.04 2.98 2.84 3ipmB1 TYR 221 HD2 0.03 0.01 -0.18 -0.04 7.15 6.96 3ipmB1 TYR 221 HE2 0.04 -0.00 -0.32 -0.04 6.85 6.53 3ipmB1 ARG 222 H 0.31 0.23 0.26 -0.55 8.46 8.70 3ipmB1 ARG 222 HA 0.10 0.03 0.49 -0.75 4.34 4.20 3ipmB1 ARG 222 HB2 0.05 -0.03 0.05 -0.04 1.90 1.94 3ipmB1 ARG 222 HB3 0.05 0.22 -0.25 -0.04 1.80 1.78 3ipmB1 ARG 222 HG2 0.16 -0.03 -0.00 -0.04 1.67 1.76 3ipmB1 ARG 222 HG3 0.15 -0.06 -0.30 -0.04 1.67 1.42 3ipmB1 ARG 222 HD2 -0.01 0.01 -0.09 -0.04 3.22 3.08 3ipmB1 ARG 222 HD3 0.03 0.06 -0.12 -0.04 3.22 3.15 3ipmB1 ILE 223 H 0.09 0.18 0.12 -0.55 8.25 8.09 3ipmB1 ILE 223 HA 0.15 0.19 1.06 -0.75 4.18 4.83 3ipmB1 ILE 223 HB 0.06 -0.05 0.08 -0.04 1.89 1.94 3ipmB1 ILE 223 HG12 0.02 0.04 -0.05 -0.04 1.49 1.46 3ipmB1 ILE 223 HG13 0.05 -0.01 -0.17 -0.04 1.21 1.04 3ipmB1 ILE 223 HG23 0.04 0.06 -0.06 -0.04 0.93 0.92 3ipmB1 ILE 223 HD13 0.05 -0.03 0.01 -0.04 0.88 0.87 3ipmB1 TYR 224 H 0.34 0.63 0.35 -0.55 8.29 9.07 3ipmB1 TYR 224 HA 0.01 -0.03 0.43 -0.75 4.56 4.21 3ipmB1 TYR 224 HB2 -0.05 0.08 0.17 -0.04 3.06 3.22 3ipmB1 TYR 224 HB3 -0.03 -0.03 -0.13 -0.04 2.98 2.75 3ipmB1 TYR 224 HD2 -0.06 0.03 -0.14 -0.04 7.15 6.94 3ipmB1 TYR 224 HE2 -0.08 0.01 -0.11 -0.04 6.85 6.63 3ipmB1 ASP 225 H 0.04 0.07 0.24 -0.55 8.40 8.21 3ipmB1 ASP 225 HA 0.05 0.19 0.62 -0.75 4.63 4.73 3ipmB1 ASP 225 HB2 0.02 -0.07 0.08 -0.04 2.71 2.71 3ipmB1 ASP 225 HB3 0.02 0.13 0.14 -0.04 2.70 2.95 3ipmB1 GLN 226 H 0.03 0.21 0.16 -0.55 8.47 8.32 3ipmB1 GLN 226 HA 0.04 0.13 0.23 -0.75 4.36 4.00 3ipmB1 GLN 226 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 3ipmB1 GLN 226 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 3ipmB1 GLN 226 HG2 0.02 0.03 0.06 -0.04 2.40 2.46 3ipmB1 GLN 226 HG3 0.02 -0.13 -0.01 -0.04 2.39 2.24 3ipmB1 GLN 226 HE21 0.01 0.03 -0.00 -0.04 6.97 6.96 3ipmB1 GLN 226 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 3ipmB1 GLU 227 H 0.04 -0.00 -0.63 -0.55 8.60 7.46 3ipmB1 GLU 227 HA 0.04 0.22 0.83 -0.75 4.29 4.63 3ipmB1 GLU 227 HB2 0.02 0.07 0.02 -0.04 2.09 2.16 3ipmB1 GLU 227 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 3ipmB1 GLU 227 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.27 3ipmB1 GLU 227 HG3 0.01 0.06 -0.05 -0.04 2.34 2.32 3ipmB1 GLU 228 H 0.05 0.26 0.14 -0.55 8.60 8.51 3ipmB1 GLU 228 HA 0.08 0.12 0.50 -0.75 4.29 4.24 3ipmB1 GLU 228 HB2 -0.02 -0.02 0.14 -0.04 2.09 2.15 3ipmB1 GLU 228 HB3 0.02 -0.03 0.15 -0.04 1.99 2.09 3ipmB1 GLU 228 HG2 -0.03 0.03 -0.05 -0.04 2.34 2.25 3ipmB1 GLU 228 HG3 -0.01 0.03 0.09 -0.04 2.34 2.41 3ipmB1 VAL 229 H 0.11 0.19 -0.47 -0.55 8.24 7.52 3ipmB1 VAL 229 HA 0.14 0.12 0.54 -0.75 4.13 4.19 3ipmB1 VAL 229 HB 0.06 -0.04 -0.13 -0.04 2.12 1.97 3ipmB1 VAL 229 HG13 -0.01 0.06 -0.18 -0.04 0.97 0.80 3ipmB1 VAL 229 HG23 0.07 -0.01 -0.24 -0.04 0.95 0.74 3ipmB1 LYS 230 H 0.09 0.22 -0.26 -0.55 8.42 7.91 3ipmB1 LYS 230 HA 0.07 0.02 0.29 -0.75 4.32 3.95 3ipmB1 LYS 230 HB2 0.05 0.22 0.29 -0.04 1.87 2.39 3ipmB1 LYS 230 HB3 0.05 0.08 0.13 -0.04 1.79 2.01 3ipmB1 LYS 230 HG2 0.03 0.01 0.05 -0.04 1.46 1.51 3ipmB1 LYS 230 HG3 0.03 -0.02 0.12 -0.04 1.46 1.55 3ipmB1 LYS 230 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3ipmB1 LYS 230 HD3 0.02 -0.01 0.06 -0.04 1.68 1.70 3ipmB1 LYS 230 HE2 0.03 0.01 0.10 -0.04 2.99 3.09 3ipmB1 LYS 230 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 3ipmB1 LYS 231 H 0.22 -0.04 -1.53 -0.55 8.42 6.52 3ipmB1 LYS 231 HA 0.04 0.07 0.43 -0.75 4.32 4.11 3ipmB1 LYS 231 HB2 0.31 0.18 -0.01 -0.04 1.87 2.31 3ipmB1 LYS 231 HB3 -0.17 -0.03 -0.08 -0.04 1.79 1.47 3ipmB1 LYS 231 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 3ipmB1 LYS 231 HG3 0.08 0.12 -0.01 -0.04 1.46 1.61 3ipmB1 LYS 231 HD2 0.02 -0.07 0.01 -0.04 1.69 1.60 3ipmB1 LYS 231 HD3 0.09 0.06 0.06 -0.04 1.68 1.84 3ipmB1 LYS 231 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.86 3ipmB1 LYS 231 HE3 -0.06 -0.05 -0.01 -0.04 2.99 2.84 3ipmB1 PHE 232 H 0.83 0.28 0.00 -0.55 8.34 8.90 3ipmB1 PHE 232 HA 0.01 0.08 0.41 -0.75 4.62 4.37 3ipmB1 PHE 232 HB2 0.00 0.05 0.00 -0.04 3.15 3.17 3ipmB1 PHE 232 HB3 -0.00 -0.04 0.12 -0.04 3.06 3.09 3ipmB1 PHE 232 HD2 0.03 -0.01 0.07 -0.04 7.28 7.32 3ipmB1 PHE 232 HE2 0.08 0.15 0.10 -0.04 7.38 7.67 3ipmB1 PHE 232 HZ 0.16 -0.08 0.01 -0.04 7.32 7.36 3ipmB1 LEU 233 H 0.13 0.10 -1.04 -0.55 8.37 7.01 3ipmB1 LEU 233 HA 0.06 0.08 0.07 -0.75 4.35 3.81 3ipmB1 LEU 233 HB2 0.05 0.19 -0.02 -0.04 1.64 1.81 3ipmB1 LEU 233 HB3 0.03 -0.04 0.01 -0.04 1.64 1.59 3ipmB1 LEU 233 HG 0.07 -0.05 -0.12 -0.04 1.64 1.50 3ipmB1 LEU 233 HD13 0.03 0.02 0.05 -0.04 0.93 0.99 3ipmB1 LEU 233 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.74