============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 5 1.000 -14.313 -13.949 7.996 -99.200 -91.000 HIS 6 0.900 -22.162 -9.801 14.147 -99.200 -91.000 HIS 17 0.900 -19.473 -3.330 11.022 -99.200 -91.000 TYR 27 0.840 -10.838 -11.336 1.773 -99.200 -91.000 PHE 28 1.000 -8.870 -2.975 -0.509 -99.200 -91.000 HIS 38 0.900 -5.682 11.715 -3.315 -99.200 -91.000 TYR 58 0.840 -8.353 20.616 -13.285 -99.200 -91.000 PHE 61 1.000 -16.857 20.134 -7.659 -99.200 -91.000 PHE 74 1.000 -16.948 11.727 11.287 -99.200 -91.000 PHE 75 1.000 -12.295 5.655 6.448 -99.200 -91.000 TRP 87 1.040 -11.046 -6.198 -3.827 -99.200 -91.000 TRP6 87 1.020 -9.237 -7.712 -3.787 -99.200 -91.000 PHE 94 1.000 -33.582 -3.397 -8.097 -99.200 -91.000 TYR 99 0.840 -28.233 1.959 -13.333 -99.200 -91.000 PHE 112 1.000 -29.165 -6.745 -1.758 -99.200 -91.000 TYR 116 0.840 -34.165 5.296 6.148 -99.200 -91.000 HIS 119 0.900 -27.382 2.631 11.585 -99.200 -91.000 TRP 120 1.040 -24.335 3.265 4.366 -99.200 -91.000 TRP6 120 1.020 -23.666 3.121 2.109 -99.200 -91.000 PHE 121 1.000 -31.226 -2.026 6.878 -99.200 -91.000 TRP 130 1.040 -29.455 -13.152 -0.385 -99.200 -91.000 TRP6 130 1.020 -27.873 -11.766 -1.440 -99.200 -91.000 PHE 131 1.000 -28.016 -15.357 7.733 -99.200 -91.000 TYR 147 0.840 -37.585 -10.251 5.812 -99.200 -91.000 PHE 151 1.000 -34.294 -5.931 3.921 -99.200 -91.000 TYR 160 0.840 -33.461 1.392 3.950 -99.200 -91.000 PHE 163 1.000 -25.358 2.903 -4.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jriA12 MET 1 HA -0.19 -0.07 0.09 -0.75 4.52 3.60 2jriA12 MET 1 HB2 -0.07 -0.02 0.03 -0.04 2.15 2.05 2jriA12 MET 1 HB3 -0.05 -0.02 0.13 -0.04 2.03 2.05 2jriA12 MET 1 HG2 -0.08 0.05 -0.07 -0.04 2.63 2.49 2jriA12 MET 1 HG3 -0.17 -0.02 -0.05 -0.04 2.56 2.29 2jriA12 MET 1 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 2jriA12 GLU 2 H -0.12 0.06 -0.12 -0.55 8.60 7.88 2jriA12 GLU 2 HA -0.07 0.24 0.82 -0.75 4.29 4.52 2jriA12 GLU 2 HB2 -0.08 -0.00 0.09 -0.04 2.09 2.06 2jriA12 GLU 2 HB3 -0.07 -0.06 0.15 -0.04 1.99 1.96 2jriA12 GLU 2 HG2 -0.05 -0.01 -0.02 -0.04 2.34 2.21 2jriA12 GLU 2 HG3 -0.05 0.04 -0.07 -0.04 2.34 2.23 2jriA12 SER 3 H -0.10 0.12 0.04 -0.55 8.46 7.96 2jriA12 SER 3 HA -0.16 0.14 0.48 -0.75 4.49 4.20 2jriA12 SER 3 HB2 -0.16 -0.09 0.15 -0.04 3.95 3.81 2jriA12 SER 3 HB3 -0.19 0.04 0.05 -0.04 3.93 3.79 2jriA12 ILE 4 H -0.16 0.43 0.24 -0.55 8.25 8.22 2jriA12 ILE 4 HA -0.19 0.07 0.86 -0.75 4.18 4.17 2jriA12 ILE 4 HB -0.09 0.06 -0.06 -0.04 1.89 1.76 2jriA12 ILE 4 HG12 -0.19 0.01 -0.25 -0.04 1.49 1.01 2jriA12 ILE 4 HG13 -0.16 -0.05 -0.70 -0.04 1.21 0.25 2jriA12 ILE 4 HG23 -0.11 0.02 -0.19 -0.04 0.93 0.61 2jriA12 ILE 4 HD13 -0.32 0.02 -0.15 -0.04 0.88 0.40 2jriA12 PHE 5 H 0.00 0.17 0.03 -0.55 8.34 7.98 2jriA12 PHE 5 HA -0.01 0.07 0.42 -0.75 4.62 4.35 2jriA12 PHE 5 HB2 -0.06 0.07 0.17 -0.04 3.15 3.29 2jriA12 PHE 5 HB3 -0.04 -0.02 0.01 -0.04 3.06 2.97 2jriA12 PHE 5 HD2 -0.05 0.03 -0.05 -0.04 7.28 7.16 2jriA12 PHE 5 HE2 -0.04 -0.01 -0.01 -0.04 7.38 7.28 2jriA12 PHE 5 HZ -0.02 0.01 -0.01 -0.04 7.32 7.25 2jriA12 HIS 6 H 0.12 0.41 0.19 -0.55 8.41 8.59 2jriA12 HIS 6 HA 0.08 0.16 0.76 -0.75 4.63 4.88 2jriA12 HIS 6 HB2 -0.02 -0.00 -0.03 -0.04 3.26 3.17 2jriA12 HIS 6 HB3 -0.00 -0.02 0.20 -0.04 3.20 3.33 2jriA12 HIS 6 HD2 0.07 0.09 -0.37 -0.04 6.97 6.72 2jriA12 HIS 6 HE1 0.03 0.06 -0.22 -0.04 7.75 7.58 2jriA12 GLU 7 H 0.18 0.25 -0.23 -0.55 8.60 8.25 2jriA12 GLU 7 HA 0.09 0.06 0.45 -0.75 4.29 4.13 2jriA12 GLU 7 HB2 0.22 0.00 0.01 -0.04 2.09 2.29 2jriA12 GLU 7 HB3 0.03 0.01 -0.02 -0.04 1.99 1.97 2jriA12 GLU 7 HG2 0.13 -0.03 -0.18 -0.04 2.34 2.23 2jriA12 GLU 7 HG3 0.05 0.00 -0.09 -0.04 2.34 2.27 2jriA12 LYS 8 H -0.03 0.17 0.09 -0.55 8.42 8.10 2jriA12 LYS 8 HA -0.29 0.08 0.70 -0.75 4.32 4.05 2jriA12 LYS 8 HB2 0.05 0.16 -0.19 -0.04 1.87 1.85 2jriA12 LYS 8 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.77 2jriA12 LYS 8 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.34 2jriA12 LYS 8 HG3 -0.03 -0.04 -0.35 -0.04 1.46 1.01 2jriA12 LYS 8 HD2 -0.01 -0.05 0.09 -0.04 1.69 1.68 2jriA12 LYS 8 HD3 0.07 0.09 0.01 -0.04 1.68 1.80 2jriA12 LYS 8 HE2 0.01 0.13 -0.06 -0.04 2.99 3.03 2jriA12 LYS 8 HE3 0.07 0.05 0.08 -0.04 2.99 3.15 2jriA12 GLN 9 H -0.28 0.18 0.08 -0.55 8.47 7.91 2jriA12 GLN 9 HA -0.03 0.22 0.88 -0.75 4.36 4.67 2jriA12 GLN 9 HB2 -0.01 0.04 0.02 -0.04 2.15 2.15 2jriA12 GLN 9 HB3 -0.08 -0.04 -0.20 -0.04 2.02 1.65 2jriA12 GLN 9 HG2 0.03 0.08 -0.52 -0.04 2.40 1.95 2jriA12 GLN 9 HG3 0.04 0.06 -0.26 -0.04 2.39 2.19 2jriA12 GLN 9 HE21 0.10 0.26 -0.37 -0.04 6.97 6.92 2jriA12 GLN 9 HE22 0.15 -0.11 -0.14 -0.04 7.69 7.55 2jriA12 GLU 10 H 0.01 0.25 0.12 -0.55 8.60 8.44 2jriA12 GLU 10 HA 0.05 0.10 0.85 -0.75 4.29 4.54 2jriA12 GLU 10 HB2 0.02 0.02 -0.14 -0.04 2.09 1.95 2jriA12 GLU 10 HB3 0.03 0.02 -0.01 -0.04 1.99 1.98 2jriA12 GLU 10 HG2 0.03 0.01 -0.02 -0.04 2.34 2.32 2jriA12 GLU 10 HG3 0.05 -0.11 0.07 -0.04 2.34 2.31 2jriA12 GLY 11 H 0.07 0.09 0.08 -0.55 8.43 8.12 2jriA12 GLY 11 HA2 0.08 -0.06 0.39 -0.51 4.01 3.91 2jriA12 GLY 11 HA3 0.05 0.14 0.53 -0.51 4.01 4.22 2jriA12 SER 12 H 0.14 0.03 0.08 -0.55 8.46 8.16 2jriA12 SER 12 HA 0.23 -0.05 0.28 -0.75 4.49 4.20 2jriA12 SER 12 HB2 0.05 0.29 0.02 -0.04 3.95 4.26 2jriA12 SER 12 HB3 0.09 0.26 0.05 -0.04 3.93 4.29 2jriA12 LEU 13 H 0.22 0.46 0.23 -0.55 8.37 8.74 2jriA12 LEU 13 HA 0.40 0.03 0.33 -0.75 4.35 4.36 2jriA12 LEU 13 HB2 0.10 0.26 -0.48 -0.04 1.64 1.47 2jriA12 LEU 13 HB3 0.10 -0.05 0.16 -0.04 1.64 1.81 2jriA12 LEU 13 HG 0.09 0.06 0.01 -0.04 1.64 1.75 2jriA12 LEU 13 HD13 0.20 -0.02 0.05 -0.04 0.93 1.12 2jriA12 LEU 13 HD23 0.12 0.04 0.07 -0.04 0.89 1.08 2jriA12 CYS 14 H 0.22 0.07 -0.42 -0.55 8.50 7.82 2jriA12 CYS 14 HA 0.13 0.18 0.22 -0.75 4.58 4.36 2jriA12 CYS 14 HB2 0.02 0.01 -0.04 -0.04 2.97 2.93 2jriA12 CYS 14 HB3 0.12 0.08 -0.00 -0.04 2.97 3.13 2jriA12 ALA 15 H 0.02 0.09 -0.43 -0.55 8.40 7.53 2jriA12 ALA 15 HA -0.21 0.07 0.43 -0.75 4.34 3.88 2jriA12 ALA 15 HB3 -0.69 0.05 0.00 -0.04 1.41 0.72 2jriA12 GLN 16 H -0.06 0.34 -0.42 -0.55 8.47 7.78 2jriA12 GLN 16 HA -0.05 0.10 0.43 -0.75 4.36 4.09 2jriA12 GLN 16 HB2 -0.02 -0.09 0.05 -0.04 2.15 2.05 2jriA12 GLN 16 HB3 0.02 0.20 0.07 -0.04 2.02 2.26 2jriA12 GLN 16 HG2 0.00 0.00 0.13 -0.04 2.40 2.50 2jriA12 GLN 16 HG3 0.01 -0.04 0.03 -0.04 2.39 2.35 2jriA12 GLN 16 HE21 0.01 0.02 -0.00 -0.04 6.97 6.96 2jriA12 GLN 16 HE22 0.00 -0.01 0.03 -0.04 7.69 7.68 2jriA12 HIS 17 H 0.02 0.07 -1.06 -0.55 8.41 6.90 2jriA12 HIS 17 HA -0.02 0.21 0.82 -0.75 4.63 4.88 2jriA12 HIS 17 HB2 0.01 0.02 -0.21 -0.04 3.26 3.05 2jriA12 HIS 17 HB3 -0.01 0.08 0.09 -0.04 3.20 3.31 2jriA12 HIS 17 HD2 0.01 -0.08 -0.05 -0.04 6.97 6.80 2jriA12 HIS 17 HE1 0.06 -0.13 -0.29 -0.04 7.75 7.35 2jriA12 CYS 18 H -0.06 0.48 0.17 -0.55 8.50 8.54 2jriA12 CYS 18 HA -0.19 0.14 0.40 -0.75 4.58 4.18 2jriA12 CYS 18 HB2 -0.19 0.03 -0.03 -0.04 2.97 2.74 2jriA12 CYS 18 HB3 -0.23 0.01 0.08 -0.04 2.97 2.79 2jriA12 LEU 19 H -0.12 0.25 0.03 -0.55 8.37 7.98 2jriA12 LEU 19 HA -0.09 0.09 0.38 -0.75 4.35 3.97 2jriA12 LEU 19 HB2 -0.11 0.03 0.11 -0.04 1.64 1.62 2jriA12 LEU 19 HB3 -0.09 0.14 0.13 -0.04 1.64 1.78 2jriA12 LEU 19 HG -0.10 -0.02 -0.13 -0.04 1.64 1.34 2jriA12 LEU 19 HD13 -0.19 0.02 -0.04 -0.04 0.93 0.67 2jriA12 LEU 19 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 2jriA12 ASN 20 H -0.06 0.06 -0.52 -0.55 8.53 7.46 2jriA12 ASN 20 HA -0.15 0.11 0.26 -0.75 4.76 4.23 2jriA12 ASN 20 HB2 -0.03 -0.02 -0.26 -0.04 2.88 2.54 2jriA12 ASN 20 HB3 0.02 0.10 -0.12 -0.04 2.79 2.74 2jriA12 ASN 20 HD21 -0.01 0.25 0.01 -0.04 7.03 7.25 2jriA12 ASN 20 HD22 -0.05 -0.07 -0.05 -0.04 7.74 7.54 2jriA12 ASN 21 H -0.06 0.49 -0.32 -0.55 8.53 8.09 2jriA12 ASN 21 HA -0.03 0.07 0.55 -0.75 4.76 4.59 2jriA12 ASN 21 HB2 -0.12 0.10 0.15 -0.04 2.88 2.97 2jriA12 ASN 21 HB3 -0.06 -0.01 0.04 -0.04 2.79 2.72 2jriA12 ASN 21 HD21 0.18 0.02 0.03 -0.04 7.03 7.21 2jriA12 ASN 21 HD22 -0.11 -0.06 -0.04 -0.04 7.74 7.49 2jriA12 LEU 22 H -0.07 0.36 -0.21 -0.55 8.37 7.89 2jriA12 LEU 22 HA -0.02 0.03 0.38 -0.75 4.35 3.99 2jriA12 LEU 22 HB2 -0.04 0.16 0.09 -0.04 1.64 1.81 2jriA12 LEU 22 HB3 -0.05 -0.01 0.09 -0.04 1.64 1.64 2jriA12 LEU 22 HG 0.04 -0.10 -0.13 -0.04 1.64 1.41 2jriA12 LEU 22 HD13 0.02 0.02 -0.21 -0.04 0.93 0.71 2jriA12 LEU 22 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.75 2jriA12 LEU 23 H -0.10 0.60 -0.03 -0.55 8.37 8.29 2jriA12 LEU 23 HA -0.08 0.11 0.46 -0.75 4.35 4.08 2jriA12 LEU 23 HB2 -0.15 0.05 0.03 -0.04 1.64 1.52 2jriA12 LEU 23 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 2jriA12 LEU 23 HG -0.12 -0.02 0.02 -0.04 1.64 1.48 2jriA12 LEU 23 HD13 -0.20 -0.03 -0.04 -0.04 0.93 0.62 2jriA12 LEU 23 HD23 -0.22 0.01 -0.05 -0.04 0.89 0.59 2jriA12 GLN 24 H -0.15 0.05 -0.67 -0.55 8.47 7.14 2jriA12 GLN 24 HA -0.17 -0.00 0.35 -0.75 4.36 3.78 2jriA12 GLN 24 HB2 -0.02 0.32 -0.27 -0.04 2.15 2.15 2jriA12 GLN 24 HB3 0.11 -0.23 0.16 -0.04 2.02 2.02 2jriA12 GLN 24 HG2 -0.01 0.31 -0.10 -0.04 2.40 2.56 2jriA12 GLN 24 HG3 0.03 -0.07 -0.04 -0.04 2.39 2.28 2jriA12 GLN 24 HE21 0.01 0.55 0.24 -0.04 6.97 7.73 2jriA12 GLN 24 HE22 0.11 0.03 0.12 -0.04 7.69 7.91 2jriA12 GLY 25 H -0.63 0.47 0.09 -0.55 8.43 7.81 2jriA12 GLY 25 HA2 -1.45 -0.08 0.30 -0.51 4.01 2.27 2jriA12 GLY 25 HA3 -1.38 0.22 0.55 -0.51 4.01 2.89 2jriA12 GLU 26 H -0.52 0.16 0.03 -0.55 8.60 7.72 2jriA12 GLU 26 HA -0.23 0.11 0.58 -0.75 4.29 3.99 2jriA12 GLU 26 HB2 -0.08 0.02 0.21 -0.04 2.09 2.20 2jriA12 GLU 26 HB3 -0.06 0.05 0.09 -0.04 1.99 2.03 2jriA12 GLU 26 HG2 -0.08 0.03 -0.01 -0.04 2.34 2.24 2jriA12 GLU 26 HG3 -0.22 -0.10 0.05 -0.04 2.34 2.03 2jriA12 TYR 27 H -0.39 0.49 -0.09 -0.55 8.29 7.75 2jriA12 TYR 27 HA 0.08 0.14 0.63 -0.75 4.56 4.65 2jriA12 TYR 27 HB2 0.20 -0.02 -0.00 -0.04 3.06 3.19 2jriA12 TYR 27 HB3 0.20 0.01 -0.01 -0.04 2.98 3.13 2jriA12 TYR 27 HD2 -0.17 -0.02 -0.14 -0.04 7.15 6.78 2jriA12 TYR 27 HE2 -0.20 0.09 -0.13 -0.04 6.85 6.57 2jriA12 PHE 28 H 0.35 0.07 0.05 -0.55 8.34 8.26 2jriA12 PHE 28 HA 0.16 0.10 0.62 -0.75 4.62 4.74 2jriA12 PHE 28 HB2 0.17 0.01 0.07 -0.04 3.15 3.35 2jriA12 PHE 28 HB3 0.06 -0.01 -0.14 -0.04 3.06 2.93 2jriA12 PHE 28 HD2 0.28 -0.03 -0.14 -0.04 7.28 7.34 2jriA12 PHE 28 HE2 -0.29 0.02 -0.08 -0.04 7.38 6.99 2jriA12 PHE 28 HZ -0.26 0.03 -0.05 -0.04 7.32 7.01 2jriA12 SER 29 H -0.17 0.12 0.16 -0.55 8.46 8.02 2jriA12 SER 29 HA 0.02 0.28 0.69 -0.75 4.49 4.72 2jriA12 SER 29 HB2 -0.10 -0.09 0.11 -0.04 3.95 3.84 2jriA12 SER 29 HB3 -0.03 -0.02 0.12 -0.04 3.93 3.96 2jriA12 PRO 30 HA 0.01 0.07 0.35 -0.51 4.44 4.36 2jriA12 PRO 30 HB2 0.04 0.04 0.02 -0.04 2.28 2.34 2jriA12 PRO 30 HB3 0.05 0.05 0.10 -0.04 2.02 2.18 2jriA12 PRO 30 HG2 0.02 0.09 0.09 -0.04 2.03 2.19 2jriA12 PRO 30 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 2jriA12 PRO 30 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 2jriA12 PRO 30 HD3 0.01 0.26 0.24 -0.04 3.65 4.12 2jriA12 VAL 31 H -0.01 0.16 -0.26 -0.55 8.24 7.58 2jriA12 VAL 31 HA 0.03 0.12 0.41 -0.75 4.13 3.93 2jriA12 VAL 31 HB -0.01 0.03 0.07 -0.04 2.12 2.17 2jriA12 VAL 31 HG13 -0.06 0.01 -0.07 -0.04 0.97 0.82 2jriA12 VAL 31 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.90 2jriA12 GLU 32 H -0.07 0.30 -0.39 -0.55 8.60 7.89 2jriA12 GLU 32 HA -0.10 0.10 0.45 -0.75 4.29 3.99 2jriA12 GLU 32 HB2 -0.31 0.15 0.07 -0.04 2.09 1.96 2jriA12 GLU 32 HB3 -0.56 0.04 0.06 -0.04 1.99 1.48 2jriA12 GLU 32 HG2 -0.29 0.04 0.01 -0.04 2.34 2.05 2jriA12 GLU 32 HG3 -0.27 -0.10 0.11 -0.04 2.34 2.05 2jriA12 LEU 33 H 0.02 0.29 -0.27 -0.55 8.37 7.87 2jriA12 LEU 33 HA 0.04 0.07 0.34 -0.75 4.35 4.04 2jriA12 LEU 33 HB2 -0.13 0.19 0.09 -0.04 1.64 1.75 2jriA12 LEU 33 HB3 -0.59 -0.07 0.00 -0.04 1.64 0.94 2jriA12 LEU 33 HG 0.00 0.09 -0.03 -0.04 1.64 1.67 2jriA12 LEU 33 HD13 -0.23 -0.03 -0.15 -0.04 0.93 0.48 2jriA12 LEU 33 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.70 2jriA12 SER 34 H 0.13 0.27 -0.35 -0.55 8.46 7.96 2jriA12 SER 34 HA 0.28 0.07 0.53 -0.75 4.49 4.62 2jriA12 SER 34 HB2 0.08 0.11 0.02 -0.04 3.95 4.11 2jriA12 SER 34 HB3 0.11 -0.01 0.08 -0.04 3.93 4.07 2jriA12 SER 35 H 0.06 0.20 -0.32 -0.55 8.46 7.85 2jriA12 SER 35 HA 0.05 0.12 0.55 -0.75 4.49 4.46 2jriA12 SER 35 HB2 -0.01 0.02 0.17 -0.04 3.95 4.09 2jriA12 SER 35 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 2jriA12 ILE 36 H 0.08 0.75 0.03 -0.55 8.25 8.56 2jriA12 ILE 36 HA 0.07 0.07 0.39 -0.75 4.18 3.95 2jriA12 ILE 36 HB 0.08 -0.06 -0.06 -0.04 1.89 1.81 2jriA12 ILE 36 HG12 0.12 0.19 0.15 -0.04 1.49 1.91 2jriA12 ILE 36 HG13 0.08 0.00 -0.12 -0.04 1.21 1.13 2jriA12 ILE 36 HG23 0.22 0.04 -0.02 -0.04 0.93 1.12 2jriA12 ILE 36 HD13 0.10 -0.04 -0.04 -0.04 0.88 0.86 2jriA12 ALA 37 H 0.11 0.22 -0.58 -0.55 8.40 7.60 2jriA12 ALA 37 HA 0.07 -0.03 0.37 -0.75 4.34 4.00 2jriA12 ALA 37 HB3 0.13 0.08 0.11 -0.04 1.41 1.70 2jriA12 HIS 38 H 0.16 0.25 -0.26 -0.55 8.41 8.01 2jriA12 HIS 38 HA 0.02 0.54 0.46 -0.75 4.63 4.90 2jriA12 HIS 38 HB2 0.02 0.12 0.22 -0.04 3.26 3.59 2jriA12 HIS 38 HB3 0.01 0.03 0.11 -0.04 3.20 3.31 2jriA12 HIS 38 HD2 0.01 -0.04 -0.02 -0.04 6.97 6.87 2jriA12 HIS 38 HE1 -0.00 -0.03 0.04 -0.04 7.75 7.71 2jriA12 GLN 39 H 0.07 0.25 -0.68 -0.55 8.47 7.56 2jriA12 GLN 39 HA 0.00 0.06 0.47 -0.75 4.36 4.14 2jriA12 GLN 39 HB2 0.03 0.03 0.10 -0.04 2.15 2.28 2jriA12 GLN 39 HB3 0.02 0.17 0.08 -0.04 2.02 2.25 2jriA12 GLN 39 HG2 0.01 0.02 0.01 -0.04 2.40 2.40 2jriA12 GLN 39 HG3 0.01 -0.07 -0.06 -0.04 2.39 2.22 2jriA12 GLN 39 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 2jriA12 GLN 39 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 2jriA12 LEU 40 H -0.01 0.46 -0.31 -0.55 8.37 7.97 2jriA12 LEU 40 HA -0.01 -0.00 0.48 -0.75 4.35 4.07 2jriA12 LEU 40 HB2 0.01 0.37 0.17 -0.04 1.64 2.15 2jriA12 LEU 40 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.54 2jriA12 LEU 40 HG 0.03 -0.09 0.04 -0.04 1.64 1.58 2jriA12 LEU 40 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2jriA12 LEU 40 HD23 0.02 -0.00 0.03 -0.04 0.89 0.89 2jriA12 ASP 41 H -0.15 0.34 -0.33 -0.55 8.40 7.71 2jriA12 ASP 41 HA -0.11 0.01 0.39 -0.75 4.63 4.17 2jriA12 ASP 41 HB2 -0.27 -0.06 -0.15 -0.04 2.71 2.20 2jriA12 ASP 41 HB3 -0.73 0.36 0.23 -0.04 2.70 2.52 2jriA12 GLU 42 H -0.14 0.32 -0.30 -0.55 8.60 7.93 2jriA12 GLU 42 HA -0.05 0.10 0.56 -0.75 4.29 4.15 2jriA12 GLU 42 HB2 -0.03 0.02 0.09 -0.04 2.09 2.12 2jriA12 GLU 42 HB3 -0.03 0.11 0.17 -0.04 1.99 2.21 2jriA12 GLU 42 HG2 0.00 0.00 -0.11 -0.04 2.34 2.19 2jriA12 GLU 42 HG3 0.01 -0.04 0.04 -0.04 2.34 2.30 2jriA12 GLU 43 H -0.03 0.63 0.04 -0.55 8.60 8.69 2jriA12 GLU 43 HA 0.00 0.04 0.44 -0.75 4.29 4.02 2jriA12 GLU 43 HB2 0.00 0.14 0.15 -0.04 2.09 2.33 2jriA12 GLU 43 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 2jriA12 GLU 43 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 2jriA12 GLU 43 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37 2jriA12 GLU 44 H -0.01 0.83 -0.03 -0.55 8.60 8.85 2jriA12 GLU 44 HA 0.01 -0.00 0.47 -0.75 4.29 4.01 2jriA12 GLU 44 HB2 0.01 0.17 0.08 -0.04 2.09 2.31 2jriA12 GLU 44 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 2jriA12 GLU 44 HG2 0.02 0.04 0.10 -0.04 2.34 2.45 2jriA12 GLU 44 HG3 0.05 -0.04 0.00 -0.04 2.34 2.31 2jriA12 ARG 45 H -0.03 0.23 -0.64 -0.55 8.46 7.47 2jriA12 ARG 45 HA -0.12 0.04 0.41 -0.75 4.34 3.92 2jriA12 ARG 45 HB2 -0.06 0.42 0.31 -0.04 1.90 2.52 2jriA12 ARG 45 HB3 0.00 0.14 0.20 -0.04 1.80 2.11 2jriA12 ARG 45 HG2 0.08 -0.07 -0.04 -0.04 1.67 1.60 2jriA12 ARG 45 HG3 -0.10 0.01 0.05 -0.04 1.67 1.59 2jriA12 ARG 45 HD2 0.11 -0.05 -0.02 -0.04 3.22 3.22 2jriA12 ARG 45 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 2jriA12 MET 46 H 0.02 0.47 -0.22 -0.55 8.47 8.20 2jriA12 MET 46 HA 0.08 0.04 0.42 -0.75 4.52 4.30 2jriA12 MET 46 HB2 0.03 0.15 0.14 -0.04 2.15 2.43 2jriA12 MET 46 HB3 0.03 -0.06 0.05 -0.04 2.03 2.02 2jriA12 MET 46 HG2 0.04 -0.06 0.04 -0.04 2.63 2.61 2jriA12 MET 46 HG3 0.03 0.29 0.15 -0.04 2.56 2.98 2jriA12 MET 46 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.02 2jriA12 ARG 47 H 0.02 0.32 -0.28 -0.55 8.46 7.97 2jriA12 ARG 47 HA 0.02 0.02 0.46 -0.75 4.34 4.08 2jriA12 ARG 47 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 2jriA12 ARG 47 HB3 -0.00 0.14 0.11 -0.04 1.80 2.00 2jriA12 ARG 47 HG2 0.00 -0.04 0.09 -0.04 1.67 1.67 2jriA12 ARG 47 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 2jriA12 ARG 47 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.09 2jriA12 ARG 47 HD3 -0.04 0.07 -0.29 -0.04 3.22 2.92 2jriA12 MET 48 H 0.02 0.54 -0.29 -0.55 8.47 8.20 2jriA12 MET 48 HA -0.02 0.04 0.34 -0.75 4.52 4.12 2jriA12 MET 48 HB2 -0.08 0.14 0.18 -0.04 2.15 2.34 2jriA12 MET 48 HB3 0.00 0.01 -0.04 -0.04 2.03 1.96 2jriA12 MET 48 HG2 -0.17 0.03 -0.00 -0.04 2.63 2.45 2jriA12 MET 48 HG3 -0.04 -0.06 0.01 -0.04 2.56 2.44 2jriA12 MET 48 HE3 0.07 0.03 -0.24 -0.04 2.10 1.92 2jriA12 ALA 49 H 0.16 0.29 -0.49 -0.55 8.40 7.82 2jriA12 ALA 49 HA 0.08 0.14 0.58 -0.75 4.34 4.39 2jriA12 ALA 49 HB3 0.08 0.01 0.07 -0.04 1.41 1.52 2jriA12 GLU 50 H 0.05 0.19 -0.30 -0.55 8.60 7.99 2jriA12 GLU 50 HA 0.01 0.04 0.54 -0.75 4.29 4.12 2jriA12 GLU 50 HB2 0.02 0.02 0.10 -0.04 2.09 2.18 2jriA12 GLU 50 HB3 0.01 0.05 0.22 -0.04 1.99 2.23 2jriA12 GLU 50 HG2 0.00 -0.01 -0.20 -0.04 2.34 2.10 2jriA12 GLU 50 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 2jriA12 GLY 51 H 0.01 0.81 -0.02 -0.55 8.43 8.68 2jriA12 GLY 51 HA2 -0.01 0.10 0.85 -0.51 4.01 4.44 2jriA12 GLY 51 HA3 -0.02 -0.05 0.35 -0.51 4.01 3.78 2jriA12 GLY 52 H -0.00 0.25 -0.33 -0.55 8.43 7.80 2jriA12 GLY 52 HA2 -0.01 -0.16 0.34 -0.51 4.01 3.67 2jriA12 GLY 52 HA3 0.00 0.23 0.68 -0.51 4.01 4.41 2jriA12 VAL 53 H 0.00 0.05 0.15 -0.55 8.24 7.89 2jriA12 VAL 53 HA -0.01 0.33 0.84 -0.75 4.13 4.54 2jriA12 VAL 53 HB -0.01 0.00 0.12 -0.04 2.12 2.19 2jriA12 VAL 53 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 2jriA12 VAL 53 HG23 -0.00 -0.02 -0.02 -0.04 0.95 0.87 2jriA12 THR 54 H 0.01 0.01 0.03 -0.55 8.28 7.78 2jriA12 THR 54 HA 0.01 0.07 0.53 -0.75 4.39 4.25 2jriA12 THR 54 HB 0.04 -0.02 0.16 -0.04 4.32 4.46 2jriA12 THR 54 HG23 0.03 -0.04 0.04 -0.04 1.22 1.21 2jriA12 SER 55 H 0.01 0.22 0.27 -0.55 8.46 8.42 2jriA12 SER 55 HA 0.01 0.20 0.36 -0.75 4.49 4.31 2jriA12 SER 55 HB2 0.02 0.02 -0.02 -0.04 3.95 3.93 2jriA12 SER 55 HB3 -0.04 0.11 0.11 -0.04 3.93 4.07 2jriA12 GLU 56 H 0.05 0.09 -0.07 -0.55 8.60 8.12 2jriA12 GLU 56 HA 0.07 0.15 0.46 -0.75 4.29 4.23 2jriA12 GLU 56 HB2 0.04 -0.03 0.08 -0.04 2.09 2.14 2jriA12 GLU 56 HB3 0.05 0.06 0.03 -0.04 1.99 2.08 2jriA12 GLU 56 HG2 0.03 -0.03 0.06 -0.04 2.34 2.36 2jriA12 GLU 56 HG3 0.03 0.06 0.03 -0.04 2.34 2.42 2jriA12 ASP 57 H 0.07 0.06 -0.32 -0.55 8.40 7.66 2jriA12 ASP 57 HA 0.10 0.05 0.44 -0.75 4.63 4.47 2jriA12 ASP 57 HB2 0.05 -0.09 0.09 -0.04 2.71 2.72 2jriA12 ASP 57 HB3 0.06 0.18 -0.00 -0.04 2.70 2.89 2jriA12 TYR 58 H 0.19 0.26 -0.46 -0.55 8.29 7.73 2jriA12 TYR 58 HA 0.04 0.11 0.39 -0.75 4.56 4.34 2jriA12 TYR 58 HB2 0.01 0.12 -0.04 -0.04 3.06 3.11 2jriA12 TYR 58 HB3 0.02 0.16 0.11 -0.04 2.98 3.23 2jriA12 TYR 58 HD2 0.01 0.08 -0.32 -0.04 7.15 6.88 2jriA12 TYR 58 HE2 0.01 0.04 -0.07 -0.04 6.85 6.80 2jriA12 ARG 59 H 0.16 0.18 -0.47 -0.55 8.46 7.78 2jriA12 ARG 59 HA 0.04 0.13 0.55 -0.75 4.34 4.31 2jriA12 ARG 59 HB2 0.13 0.04 0.08 -0.04 1.90 2.12 2jriA12 ARG 59 HB3 0.08 0.08 0.20 -0.04 1.80 2.12 2jriA12 ARG 59 HG2 0.04 -0.01 -0.01 -0.04 1.67 1.65 2jriA12 ARG 59 HG3 0.06 -0.01 -0.01 -0.04 1.67 1.67 2jriA12 ARG 59 HD2 0.03 0.01 -0.30 -0.04 3.22 2.92 2jriA12 ARG 59 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.12 2jriA12 THR 60 H 0.08 0.60 0.08 -0.55 8.28 8.50 2jriA12 THR 60 HA 0.02 0.05 0.38 -0.75 4.39 4.08 2jriA12 THR 60 HB 0.04 -0.01 0.00 -0.04 4.32 4.32 2jriA12 THR 60 HG23 0.04 0.01 0.04 -0.04 1.22 1.26 2jriA12 PHE 61 H 0.17 0.43 -0.35 -0.55 8.34 8.03 2jriA12 PHE 61 HA -0.03 0.06 0.58 -0.75 4.62 4.48 2jriA12 PHE 61 HB2 -0.03 0.25 0.13 -0.04 3.15 3.46 2jriA12 PHE 61 HB3 -0.08 0.05 -0.03 -0.04 3.06 2.97 2jriA12 PHE 61 HD2 -0.02 0.00 0.01 -0.04 7.28 7.23 2jriA12 PHE 61 HE2 -0.00 -0.03 0.01 -0.04 7.38 7.31 2jriA12 PHE 61 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 2jriA12 LEU 62 H -0.01 0.20 -0.69 -0.55 8.37 7.32 2jriA12 LEU 62 HA -0.08 0.10 0.58 -0.75 4.35 4.19 2jriA12 LEU 62 HB2 -0.26 0.36 0.25 -0.04 1.64 1.95 2jriA12 LEU 62 HB3 -0.06 0.07 0.15 -0.04 1.64 1.76 2jriA12 LEU 62 HG -0.05 -0.05 0.03 -0.04 1.64 1.53 2jriA12 LEU 62 HD13 -0.18 -0.00 0.08 -0.04 0.93 0.78 2jriA12 LEU 62 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 2jriA12 GLN 63 H -0.04 0.27 -0.34 -0.55 8.47 7.81 2jriA12 GLN 63 HA -0.02 0.16 0.78 -0.75 4.36 4.53 2jriA12 GLN 63 HB2 -0.01 0.04 0.02 -0.04 2.15 2.16 2jriA12 GLN 63 HB3 -0.03 0.01 0.04 -0.04 2.02 2.00 2jriA12 GLN 63 HG2 -0.01 -0.05 0.10 -0.04 2.40 2.40 2jriA12 GLN 63 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 2jriA12 GLN 63 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.92 2jriA12 GLN 63 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.62 2jriA12 GLN 64 H -0.10 0.16 -0.64 -0.55 8.47 7.34 2jriA12 GLN 64 HA -0.17 0.05 0.42 -0.75 4.36 3.91 2jriA12 GLN 64 HB2 -0.36 0.16 0.16 -0.04 2.15 2.06 2jriA12 GLN 64 HB3 -0.22 -0.02 0.02 -0.04 2.02 1.75 2jriA12 GLN 64 HG2 -1.09 -0.04 0.06 -0.04 2.40 1.29 2jriA12 GLN 64 HG3 -0.34 -0.03 0.09 -0.04 2.39 2.07 2jriA12 GLN 64 HE21 -1.52 -0.04 -0.00 -0.04 6.97 5.37 2jriA12 GLN 64 HE22 -0.33 -0.04 -0.12 -0.04 7.69 7.16 2jriA12 PRO 65 HA -0.02 0.08 0.41 -0.51 4.44 4.40 2jriA12 PRO 65 HB2 -0.02 -0.02 -0.03 -0.04 2.28 2.16 2jriA12 PRO 65 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 2jriA12 PRO 65 HG2 -0.05 0.01 0.09 -0.04 2.03 2.04 2jriA12 PRO 65 HG3 -0.04 0.09 0.13 -0.04 2.03 2.17 2jriA12 PRO 65 HD2 -0.13 0.08 0.21 -0.04 3.68 3.79 2jriA12 PRO 65 HD3 -0.10 0.22 0.26 -0.04 3.65 3.98 2jriA12 SER 66 H 0.01 0.18 0.04 -0.55 8.46 8.14 2jriA12 SER 66 HA 0.04 0.05 0.18 -0.75 4.49 4.01 2jriA12 SER 66 HB2 0.01 0.33 0.27 -0.04 3.95 4.52 2jriA12 SER 66 HB3 0.04 -0.13 0.05 -0.04 3.93 3.85 2jriA12 GLY 67 H -0.01 0.67 -0.73 -0.55 8.43 7.82 2jriA12 GLY 67 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 2jriA12 GLY 67 HA3 -0.03 0.16 0.16 -0.51 4.01 3.79 2jriA12 ASN 68 H 0.01 0.21 -0.27 -0.55 8.53 7.94 2jriA12 ASN 68 HA 0.22 0.13 0.40 -0.75 4.76 4.75 2jriA12 ASN 68 HB2 0.03 -0.20 -0.01 -0.04 2.88 2.67 2jriA12 ASN 68 HB3 0.06 0.01 -0.03 -0.04 2.79 2.79 2jriA12 ASN 68 HD21 -0.00 -0.14 -0.10 -0.04 7.03 6.75 2jriA12 ASN 68 HD22 -0.01 0.31 -0.21 -0.04 7.74 7.79 2jriA12 MET 69 H 0.05 -0.10 -0.49 -0.55 8.47 7.39 2jriA12 MET 69 HA 0.10 0.13 0.27 -0.75 4.52 4.26 2jriA12 MET 69 HB2 0.05 0.33 0.01 -0.04 2.15 2.51 2jriA12 MET 69 HB3 0.01 -0.18 -0.11 -0.04 2.03 1.70 2jriA12 MET 69 HG2 0.03 -0.09 -0.15 -0.04 2.63 2.37 2jriA12 MET 69 HG3 0.08 0.15 0.15 -0.04 2.56 2.91 2jriA12 MET 69 HE3 -0.12 -0.01 -0.14 -0.04 2.10 1.78 2jriA12 ASP 70 H 0.00 0.27 -0.10 -0.55 8.40 8.02 2jriA12 ASP 70 HA 0.02 -0.07 0.42 -0.75 4.63 4.25 2jriA12 ASP 70 HB2 -0.02 0.21 0.02 -0.04 2.71 2.88 2jriA12 ASP 70 HB3 -0.12 0.07 -0.04 -0.04 2.70 2.56 2jriA12 ASP 71 H -0.08 0.19 -0.01 -0.55 8.40 7.96 2jriA12 ASP 71 HA -0.04 0.15 0.52 -0.75 4.63 4.51 2jriA12 ASP 71 HB2 0.01 0.17 -0.03 -0.04 2.71 2.81 2jriA12 ASP 71 HB3 0.04 -0.18 0.02 -0.04 2.70 2.54 2jriA12 SER 72 H -0.10 -0.01 0.09 -0.55 8.46 7.90 2jriA12 SER 72 HA -0.21 0.33 0.83 -0.75 4.49 4.69 2jriA12 SER 72 HB2 -1.03 -0.09 0.18 -0.04 3.95 2.96 2jriA12 SER 72 HB3 -0.47 0.05 0.20 -0.04 3.93 3.68 2jriA12 GLY 73 H -0.60 0.18 0.15 -0.55 8.43 7.61 2jriA12 GLY 73 HA2 -0.29 0.23 0.61 -0.51 4.01 4.04 2jriA12 GLY 73 HA3 -0.27 0.05 0.39 -0.51 4.01 3.67 2jriA12 PHE 74 H -0.51 -0.12 -0.69 -0.55 8.34 6.47 2jriA12 PHE 74 HA -0.04 0.05 0.58 -0.75 4.62 4.45 2jriA12 PHE 74 HB2 -0.08 -0.04 -0.05 -0.04 3.15 2.94 2jriA12 PHE 74 HB3 -0.01 0.02 0.12 -0.04 3.06 3.14 2jriA12 PHE 74 HD2 -0.02 -0.02 -0.03 -0.04 7.28 7.17 2jriA12 PHE 74 HE2 -0.01 0.05 -0.00 -0.04 7.38 7.38 2jriA12 PHE 74 HZ -0.01 0.07 0.01 -0.04 7.32 7.35 2jriA12 PHE 75 H 0.24 0.22 0.11 -0.55 8.34 8.36 2jriA12 PHE 75 HA 0.06 0.17 0.70 -0.75 4.62 4.80 2jriA12 PHE 75 HB2 0.02 -0.17 -0.02 -0.04 3.15 2.94 2jriA12 PHE 75 HB3 -0.00 0.13 -0.03 -0.04 3.06 3.12 2jriA12 PHE 75 HD2 0.04 -0.11 -0.07 -0.04 7.28 7.10 2jriA12 PHE 75 HE2 0.02 -0.02 -0.14 -0.04 7.38 7.21 2jriA12 PHE 75 HZ 0.02 0.04 -0.04 -0.04 7.32 7.30 2jriA12 SER 76 H 0.17 0.30 0.20 -0.55 8.46 8.58 2jriA12 SER 76 HA 0.09 0.12 0.55 -0.75 4.49 4.49 2jriA12 SER 76 HB2 0.09 0.15 0.18 -0.04 3.95 4.32 2jriA12 SER 76 HB3 0.07 -0.04 0.16 -0.04 3.93 4.08 2jriA12 ILE 77 H 0.09 0.21 0.18 -0.55 8.25 8.19 2jriA12 ILE 77 HA 0.03 0.12 0.33 -0.75 4.18 3.91 2jriA12 ILE 77 HB 0.24 0.07 0.13 -0.04 1.89 2.28 2jriA12 ILE 77 HG12 0.09 -0.05 -0.04 -0.04 1.49 1.45 2jriA12 ILE 77 HG13 0.43 -0.00 0.08 -0.04 1.21 1.67 2jriA12 ILE 77 HG23 0.10 0.02 -0.01 -0.04 0.93 1.00 2jriA12 ILE 77 HD13 0.22 0.03 -0.01 -0.04 0.88 1.08 2jriA12 GLN 78 H 0.06 0.08 -0.41 -0.55 8.47 7.65 2jriA12 GLN 78 HA 0.02 0.04 0.37 -0.75 4.36 4.04 2jriA12 GLN 78 HB2 0.05 0.05 0.02 -0.04 2.15 2.23 2jriA12 GLN 78 HB3 0.03 0.09 0.06 -0.04 2.02 2.17 2jriA12 GLN 78 HG2 0.04 0.11 -0.03 -0.04 2.40 2.48 2jriA12 GLN 78 HG3 0.04 0.00 0.03 -0.04 2.39 2.42 2jriA12 GLN 78 HE21 0.05 0.07 -0.03 -0.04 6.97 7.02 2jriA12 GLN 78 HE22 0.06 0.00 -0.01 -0.04 7.69 7.70 2jriA12 VAL 79 H 0.02 0.43 -0.51 -0.55 8.24 7.63 2jriA12 VAL 79 HA 0.01 0.13 0.35 -0.75 4.13 3.87 2jriA12 VAL 79 HB -0.06 0.00 0.15 -0.04 2.12 2.18 2jriA12 VAL 79 HG13 0.17 0.01 0.04 -0.04 0.97 1.16 2jriA12 VAL 79 HG23 -0.10 0.07 -0.14 -0.04 0.95 0.74 2jriA12 ILE 80 H -0.05 0.25 -0.64 -0.55 8.25 7.26 2jriA12 ILE 80 HA -0.10 0.21 0.90 -0.75 4.18 4.43 2jriA12 ILE 80 HB -0.10 0.07 0.13 -0.04 1.89 1.94 2jriA12 ILE 80 HG12 -0.24 -0.03 -0.20 -0.04 1.49 0.99 2jriA12 ILE 80 HG13 -0.64 -0.01 -0.07 -0.04 1.21 0.45 2jriA12 ILE 80 HG23 -0.05 0.00 -0.14 -0.04 0.93 0.71 2jriA12 ILE 80 HD13 -0.29 0.04 -0.15 -0.04 0.88 0.43 2jriA12 SER 81 H -0.06 0.25 0.11 -0.55 8.46 8.21 2jriA12 SER 81 HA -0.05 0.09 0.36 -0.75 4.49 4.14 2jriA12 SER 81 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 2jriA12 SER 81 HB3 -0.04 0.06 0.09 -0.04 3.93 3.99 2jriA12 ASN 82 H -0.01 0.32 -0.10 -0.55 8.53 8.19 2jriA12 ASN 82 HA 0.01 0.11 0.51 -0.75 4.76 4.64 2jriA12 ASN 82 HB2 0.02 -0.01 0.10 -0.04 2.88 2.95 2jriA12 ASN 82 HB3 0.02 0.09 -0.00 -0.04 2.79 2.85 2jriA12 ASN 82 HD21 0.03 0.34 0.07 -0.04 7.03 7.44 2jriA12 ASN 82 HD22 0.02 -0.04 0.02 -0.04 7.74 7.70 2jriA12 ALA 83 H -0.02 0.04 -0.69 -0.55 8.40 7.19 2jriA12 ALA 83 HA -0.06 0.03 0.25 -0.75 4.34 3.81 2jriA12 ALA 83 HB3 -0.08 0.10 0.02 -0.04 1.41 1.42 2jriA12 LEU 84 H 0.01 0.34 -0.36 -0.55 8.37 7.82 2jriA12 LEU 84 HA 0.14 0.14 0.56 -0.75 4.35 4.44 2jriA12 LEU 84 HB2 0.05 0.06 -0.04 -0.04 1.64 1.66 2jriA12 LEU 84 HB3 0.07 -0.03 -0.21 -0.04 1.64 1.43 2jriA12 LEU 84 HG 0.06 0.01 -0.12 -0.04 1.64 1.54 2jriA12 LEU 84 HD13 0.02 0.01 -0.12 -0.04 0.93 0.81 2jriA12 LEU 84 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 2jriA12 LYS 85 H 0.04 0.17 -0.27 -0.55 8.42 7.81 2jriA12 LYS 85 HA 0.05 0.43 0.46 -0.75 4.32 4.52 2jriA12 LYS 85 HB2 0.03 0.09 0.21 -0.04 1.87 2.15 2jriA12 LYS 85 HB3 0.02 0.02 0.15 -0.04 1.79 1.94 2jriA12 LYS 85 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 2jriA12 LYS 85 HG3 0.03 0.01 0.09 -0.04 1.46 1.55 2jriA12 LYS 85 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2jriA12 LYS 85 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.60 2jriA12 LYS 85 HE2 0.01 0.05 -0.12 -0.04 2.99 2.89 2jriA12 LYS 85 HE3 0.01 0.00 -0.06 -0.04 2.99 2.91 2jriA12 VAL 86 H 0.00 0.54 -0.21 -0.55 8.24 8.02 2jriA12 VAL 86 HA -0.04 0.05 0.39 -0.75 4.13 3.77 2jriA12 VAL 86 HB -0.14 -0.04 0.06 -0.04 2.12 1.95 2jriA12 VAL 86 HG13 -0.00 0.05 0.02 -0.04 0.97 0.99 2jriA12 VAL 86 HG23 -0.21 0.02 -0.07 -0.04 0.95 0.65 2jriA12 TRP 87 H 0.14 0.21 -0.58 -0.55 7.97 7.20 2jriA12 TRP 87 HA 0.01 0.10 0.65 -0.75 4.62 4.63 2jriA12 TRP 87 HB2 -0.05 0.09 0.12 -0.04 3.23 3.34 2jriA12 TRP 87 HB3 -0.03 0.01 0.07 -0.04 3.23 3.24 2jriA12 TRP 87 HD1 -0.27 0.22 0.07 -0.04 7.22 7.21 2jriA12 TRP 87 HE1 -0.67 -0.10 -0.04 -0.04 10.20 9.34 2jriA12 TRP 87 HE3 -0.01 0.05 0.09 -0.04 7.59 7.68 2jriA12 TRP 87 HZ2 0.36 -0.08 -0.11 -0.04 7.44 7.57 2jriA12 TRP 87 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.07 2jriA12 TRP 87 HH2 0.04 -0.02 -0.03 -0.04 7.19 7.14 2jriA12 GLY 88 H 0.12 0.26 -0.36 -0.55 8.43 7.91 2jriA12 GLY 88 HA2 0.07 0.03 0.30 -0.51 4.01 3.90 2jriA12 GLY 88 HA3 0.11 0.12 0.84 -0.51 4.01 4.57 2jriA12 LEU 89 H 0.13 0.37 0.12 -0.55 8.37 8.44 2jriA12 LEU 89 HA 0.06 0.23 0.83 -0.75 4.35 4.72 2jriA12 LEU 89 HB2 0.09 0.01 -0.04 -0.04 1.64 1.66 2jriA12 LEU 89 HB3 0.07 -0.06 -0.05 -0.04 1.64 1.56 2jriA12 LEU 89 HG 0.03 -0.05 -0.24 -0.04 1.64 1.35 2jriA12 LEU 89 HD13 0.04 0.12 -0.29 -0.04 0.93 0.77 2jriA12 LEU 89 HD23 0.10 -0.01 -0.24 -0.04 0.89 0.70 2jriA12 GLU 90 H 0.06 0.51 0.24 -0.55 8.60 8.86 2jriA12 GLU 90 HA 0.05 0.16 0.91 -0.75 4.29 4.65 2jriA12 GLU 90 HB2 0.04 0.08 -0.15 -0.04 2.09 2.02 2jriA12 GLU 90 HB3 0.03 -0.05 0.07 -0.04 1.99 2.00 2jriA12 GLU 90 HG2 0.01 -0.03 -0.26 -0.04 2.34 2.02 2jriA12 GLU 90 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 2jriA12 LEU 91 H 0.05 0.19 0.12 -0.55 8.37 8.18 2jriA12 LEU 91 HA 0.11 0.28 0.84 -0.75 4.35 4.83 2jriA12 LEU 91 HB2 0.05 0.03 0.02 -0.04 1.64 1.71 2jriA12 LEU 91 HB3 0.07 -0.04 0.14 -0.04 1.64 1.77 2jriA12 LEU 91 HG 0.33 -0.03 -0.25 -0.04 1.64 1.65 2jriA12 LEU 91 HD13 0.17 0.04 -0.28 -0.04 0.93 0.82 2jriA12 LEU 91 HD23 -0.23 -0.02 -0.12 -0.04 0.89 0.48 2jriA12 ILE 92 H 0.09 0.93 0.33 -0.55 8.25 9.04 2jriA12 ILE 92 HA -0.19 0.14 0.92 -0.75 4.18 4.30 2jriA12 ILE 92 HB -0.04 0.01 0.16 -0.04 1.89 1.97 2jriA12 ILE 92 HG12 -0.02 0.03 -0.22 -0.04 1.49 1.24 2jriA12 ILE 92 HG13 -0.05 0.02 -0.06 -0.04 1.21 1.08 2jriA12 ILE 92 HG23 -0.37 -0.00 -0.18 -0.04 0.93 0.34 2jriA12 ILE 92 HD13 -0.15 0.03 -0.15 -0.04 0.88 0.57 2jriA12 LEU 93 H -0.24 0.22 0.11 -0.55 8.37 7.91 2jriA12 LEU 93 HA -0.33 0.23 0.75 -0.75 4.35 4.25 2jriA12 LEU 93 HB2 -0.04 0.04 0.08 -0.04 1.64 1.68 2jriA12 LEU 93 HB3 0.03 0.02 0.23 -0.04 1.64 1.88 2jriA12 LEU 93 HG -0.16 -0.22 0.01 -0.04 1.64 1.23 2jriA12 LEU 93 HD13 -1.10 0.05 -0.15 -0.04 0.93 -0.31 2jriA12 LEU 93 HD23 -0.05 0.02 0.01 -0.04 0.89 0.83 2jriA12 PHE 94 H 0.03 0.53 0.31 -0.55 8.34 8.66 2jriA12 PHE 94 HA 0.00 0.09 0.17 -0.75 4.62 4.12 2jriA12 PHE 94 HB2 -0.11 0.01 0.04 -0.04 3.15 3.05 2jriA12 PHE 94 HB3 -0.16 -0.02 0.06 -0.04 3.06 2.89 2jriA12 PHE 94 HD2 -0.12 0.07 -0.06 -0.04 7.28 7.13 2jriA12 PHE 94 HE2 -0.12 -0.06 -0.05 -0.04 7.38 7.11 2jriA12 PHE 94 HZ -0.10 0.01 -0.01 -0.04 7.32 7.18 2jriA12 ASN 95 H -0.16 0.19 -0.25 -0.55 8.53 7.77 2jriA12 ASN 95 HA -0.31 0.09 0.32 -0.75 4.76 4.11 2jriA12 ASN 95 HB2 -0.21 -0.29 0.13 -0.04 2.88 2.47 2jriA12 ASN 95 HB3 -0.19 0.08 -0.04 -0.04 2.79 2.60 2jriA12 ASN 95 HD21 -0.12 -0.03 -0.09 -0.04 7.03 6.74 2jriA12 ASN 95 HD22 -0.08 0.08 0.01 -0.04 7.74 7.70 2jriA12 SER 96 H -0.11 0.17 -0.36 -0.55 8.46 7.61 2jriA12 SER 96 HA -0.10 0.16 0.52 -0.75 4.49 4.31 2jriA12 SER 96 HB2 0.11 0.11 0.15 -0.04 3.95 4.29 2jriA12 SER 96 HB3 -0.03 -0.06 0.07 -0.04 3.93 3.87 2jriA12 PRO 97 HA -0.15 0.13 0.34 -0.51 4.44 4.25 2jriA12 PRO 97 HB2 -0.09 -0.01 0.01 -0.04 2.28 2.16 2jriA12 PRO 97 HB3 -0.09 0.06 0.09 -0.04 2.02 2.04 2jriA12 PRO 97 HG2 -0.08 0.03 0.10 -0.04 2.03 2.04 2jriA12 PRO 97 HG3 -0.10 0.11 0.13 -0.04 2.03 2.13 2jriA12 PRO 97 HD2 -0.08 0.03 0.23 -0.04 3.68 3.82 2jriA12 PRO 97 HD3 -0.11 0.29 0.31 -0.04 3.65 4.11 2jriA12 GLU 98 H -0.14 0.07 -0.41 -0.55 8.60 7.58 2jriA12 GLU 98 HA -0.17 0.11 0.40 -0.75 4.29 3.87 2jriA12 GLU 98 HB2 -0.49 0.04 -0.02 -0.04 2.09 1.58 2jriA12 GLU 98 HB3 -0.21 0.01 0.05 -0.04 1.99 1.80 2jriA12 GLU 98 HG2 -0.27 -0.06 -0.04 -0.04 2.34 1.93 2jriA12 GLU 98 HG3 -0.47 0.03 -0.03 -0.04 2.34 1.83 2jriA12 TYR 99 H -0.08 0.45 -0.19 -0.55 8.29 7.92 2jriA12 TYR 99 HA 0.02 0.18 0.80 -0.75 4.56 4.80 2jriA12 TYR 99 HB2 -0.03 0.33 -0.02 -0.04 3.06 3.30 2jriA12 TYR 99 HB3 0.08 -0.09 -0.05 -0.04 2.98 2.87 2jriA12 TYR 99 HD2 0.01 0.10 0.01 -0.04 7.15 7.23 2jriA12 TYR 99 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 2jriA12 GLN 100 H -0.11 0.21 -0.26 -0.55 8.47 7.77 2jriA12 GLN 100 HA -0.71 0.08 0.46 -0.75 4.36 3.43 2jriA12 GLN 100 HB2 -0.33 0.11 -0.29 -0.04 2.15 1.60 2jriA12 GLN 100 HB3 -0.21 -0.02 0.01 -0.04 2.02 1.76 2jriA12 GLN 100 HG2 -0.42 -0.10 0.13 -0.04 2.40 1.96 2jriA12 GLN 100 HG3 -1.07 0.11 0.03 -0.04 2.39 1.42 2jriA12 GLN 100 HE21 -0.37 0.17 0.02 -0.04 6.97 6.75 2jriA12 GLN 100 HE22 -0.20 -0.06 0.04 -0.04 7.69 7.43 2jriA12 ARG 101 H 0.04 0.12 -1.00 -0.55 8.46 7.06 2jriA12 ARG 101 HA 0.04 0.17 0.85 -0.75 4.34 4.64 2jriA12 ARG 101 HB2 0.00 -0.03 0.14 -0.04 1.90 1.97 2jriA12 ARG 101 HB3 -0.02 0.03 -0.08 -0.04 1.80 1.69 2jriA12 ARG 101 HG2 -0.04 0.10 -0.17 -0.04 1.67 1.52 2jriA12 ARG 101 HG3 0.00 0.01 -0.15 -0.04 1.67 1.49 2jriA12 ARG 101 HD2 -0.02 -0.05 0.00 -0.04 3.22 3.11 2jriA12 ARG 101 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.09 2jriA12 LEU 102 H 0.20 0.27 -0.20 -0.55 8.37 8.10 2jriA12 LEU 102 HA 0.07 0.15 0.48 -0.75 4.35 4.30 2jriA12 LEU 102 HB2 0.05 -0.02 -0.03 -0.04 1.64 1.60 2jriA12 LEU 102 HB3 0.12 0.01 0.07 -0.04 1.64 1.80 2jriA12 LEU 102 HG 0.34 0.29 0.16 -0.04 1.64 2.38 2jriA12 LEU 102 HD13 -0.11 -0.05 -0.06 -0.04 0.93 0.67 2jriA12 LEU 102 HD23 0.09 -0.03 -0.00 -0.04 0.89 0.91 2jriA12 ARG 103 H 0.09 0.05 -0.32 -0.55 8.46 7.73 2jriA12 ARG 103 HA 0.02 -0.00 0.19 -0.75 4.34 3.80 2jriA12 ARG 103 HB2 0.02 0.18 -0.32 -0.04 1.90 1.74 2jriA12 ARG 103 HB3 0.01 -0.04 0.19 -0.04 1.80 1.92 2jriA12 ARG 103 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 2jriA12 ARG 103 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.59 2jriA12 ARG 103 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 2jriA12 ARG 103 HD3 0.03 -0.02 -0.31 -0.04 3.22 2.88 2jriA12 ILE 104 H -0.05 0.09 -0.18 -0.55 8.25 7.56 2jriA12 ILE 104 HA -0.03 0.18 0.89 -0.75 4.18 4.46 2jriA12 ILE 104 HB -0.11 -0.07 -0.08 -0.04 1.89 1.59 2jriA12 ILE 104 HG12 -0.01 0.06 -0.14 -0.04 1.49 1.36 2jriA12 ILE 104 HG13 -0.01 0.11 -0.65 -0.04 1.21 0.63 2jriA12 ILE 104 HG23 -0.04 0.03 -0.18 -0.04 0.93 0.70 2jriA12 ILE 104 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.74 2jriA12 ASP 105 H -0.04 0.18 0.05 -0.55 8.40 8.05 2jriA12 ASP 105 HA -0.08 0.10 0.44 -0.75 4.63 4.33 2jriA12 ASP 105 HB2 -0.02 0.07 0.11 -0.04 2.71 2.83 2jriA12 ASP 105 HB3 -0.01 0.05 0.15 -0.04 2.70 2.84 2jriA12 PRO 106 HA -0.28 0.13 0.35 -0.51 4.44 4.13 2jriA12 PRO 106 HB2 -0.50 0.02 -0.06 -0.04 2.28 1.70 2jriA12 PRO 106 HB3 -0.55 0.06 0.05 -0.04 2.02 1.54 2jriA12 PRO 106 HG2 -0.21 -0.00 -0.06 -0.04 2.03 1.71 2jriA12 PRO 106 HG3 -0.25 0.06 0.02 -0.04 2.03 1.81 2jriA12 PRO 106 HD2 -0.11 0.02 0.21 -0.04 3.68 3.76 2jriA12 PRO 106 HD3 -0.19 0.27 0.23 -0.04 3.65 3.91 2jriA12 ILE 107 H -0.04 0.05 -0.30 -0.55 8.25 7.41 2jriA12 ILE 107 HA 0.20 0.14 0.42 -0.75 4.18 4.19 2jriA12 ILE 107 HB 0.09 -0.02 0.02 -0.04 1.89 1.93 2jriA12 ILE 107 HG12 0.02 0.02 0.04 -0.04 1.49 1.52 2jriA12 ILE 107 HG13 -0.04 -0.10 0.02 -0.04 1.21 1.05 2jriA12 ILE 107 HG23 0.23 0.02 -0.00 -0.04 0.93 1.14 2jriA12 ILE 107 HD13 0.02 0.03 0.04 -0.04 0.88 0.94 2jriA12 ASN 108 H 0.10 0.02 -0.31 -0.55 8.53 7.80 2jriA12 ASN 108 HA 0.16 0.19 0.51 -0.75 4.76 4.86 2jriA12 ASN 108 HB2 0.06 -0.13 0.06 -0.04 2.88 2.83 2jriA12 ASN 108 HB3 0.06 0.04 0.01 -0.04 2.79 2.86 2jriA12 ASN 108 HD21 0.03 -0.02 0.03 -0.04 7.03 7.03 2jriA12 ASN 108 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 2jriA12 GLU 109 H 0.40 0.08 -1.06 -0.55 8.60 7.47 2jriA12 GLU 109 HA 0.19 0.08 0.44 -0.75 4.29 4.24 2jriA12 GLU 109 HB2 0.27 0.35 -0.02 -0.04 2.09 2.65 2jriA12 GLU 109 HB3 0.48 -0.20 0.04 -0.04 1.99 2.27 2jriA12 GLU 109 HG2 -0.06 0.03 -0.07 -0.04 2.34 2.20 2jriA12 GLU 109 HG3 -0.11 -0.08 -0.04 -0.04 2.34 2.07 2jriA12 ARG 110 H 0.36 0.01 0.14 -0.55 8.46 8.42 2jriA12 ARG 110 HA -0.03 0.28 1.03 -0.75 4.34 4.86 2jriA12 ARG 110 HB2 0.02 -0.00 0.06 -0.04 1.90 1.94 2jriA12 ARG 110 HB3 0.05 0.04 0.04 -0.04 1.80 1.89 2jriA12 ARG 110 HG2 0.15 -0.12 0.26 -0.04 1.67 1.92 2jriA12 ARG 110 HG3 0.06 0.03 0.01 -0.04 1.67 1.73 2jriA12 ARG 110 HD2 0.15 -0.23 0.19 -0.04 3.22 3.29 2jriA12 ARG 110 HD3 0.09 0.01 0.28 -0.04 3.22 3.55 2jriA12 SER 111 H 0.34 0.15 0.22 -0.55 8.46 8.62 2jriA12 SER 111 HA 0.49 0.23 0.70 -0.75 4.49 5.16 2jriA12 SER 111 HB2 0.11 -0.06 -0.01 -0.04 3.95 3.95 2jriA12 SER 111 HB3 0.12 -0.05 0.03 -0.04 3.93 3.98 2jriA12 PHE 112 H 0.10 0.63 0.31 -0.55 8.34 8.84 2jriA12 PHE 112 HA 0.17 0.16 0.90 -0.75 4.62 5.10 2jriA12 PHE 112 HB2 0.09 -0.00 -0.25 -0.04 3.15 2.95 2jriA12 PHE 112 HB3 0.07 -0.05 -0.05 -0.04 3.06 3.00 2jriA12 PHE 112 HD2 -0.04 -0.05 -0.26 -0.04 7.28 6.90 2jriA12 PHE 112 HE2 -0.79 0.03 -0.12 -0.04 7.38 6.46 2jriA12 PHE 112 HZ -0.32 -0.02 -0.11 -0.04 7.32 6.83 2jriA12 ILE 113 H 0.37 0.59 0.33 -0.55 8.25 8.99 2jriA12 ILE 113 HA 0.22 0.34 1.16 -0.75 4.18 5.15 2jriA12 ILE 113 HB 0.56 -0.04 0.01 -0.04 1.89 2.38 2jriA12 ILE 113 HG12 0.16 0.05 -0.20 -0.04 1.49 1.46 2jriA12 ILE 113 HG13 0.23 0.03 -0.06 -0.04 1.21 1.37 2jriA12 ILE 113 HG23 0.47 -0.03 -0.20 -0.04 0.93 1.13 2jriA12 ILE 113 HD13 0.11 -0.01 -0.11 -0.04 0.88 0.82 2jriA12 CYS 114 H 0.30 0.53 0.29 -0.55 8.50 9.07 2jriA12 CYS 114 HA 0.13 0.44 1.00 -0.75 4.58 5.39 2jriA12 CYS 114 HB2 0.09 -0.01 0.06 -0.04 2.97 3.08 2jriA12 CYS 114 HB3 0.06 -0.08 -0.13 -0.04 2.97 2.78 2jriA12 ASN 115 H -0.24 0.34 0.23 -0.55 8.53 8.31 2jriA12 ASN 115 HA -0.63 0.22 1.05 -0.75 4.76 4.65 2jriA12 ASN 115 HB2 -1.97 0.04 -0.05 -0.04 2.88 0.86 2jriA12 ASN 115 HB3 -2.55 0.01 -0.01 -0.04 2.79 0.19 2jriA12 ASN 115 HD21 -0.35 0.04 0.05 -0.04 7.03 6.73 2jriA12 ASN 115 HD22 -0.12 0.04 -0.02 -0.04 7.74 7.60 2jriA12 TYR 116 H -0.32 0.77 0.16 -0.55 8.29 8.36 2jriA12 TYR 116 HA -0.59 0.34 0.83 -0.75 4.56 4.39 2jriA12 TYR 116 HB2 -1.25 -0.00 -0.14 -0.04 3.06 1.62 2jriA12 TYR 116 HB3 -0.39 -0.13 0.17 -0.04 2.98 2.58 2jriA12 TYR 116 HD2 -0.55 0.05 -0.05 -0.04 7.15 6.56 2jriA12 TYR 116 HE2 -0.18 0.09 -0.13 -0.04 6.85 6.59 2jriA12 LYS 117 H -0.30 0.15 -0.22 -0.55 8.42 7.49 2jriA12 LYS 117 HA -0.15 0.03 0.35 -0.75 4.32 3.79 2jriA12 LYS 117 HB2 -0.31 0.06 -0.13 -0.04 1.87 1.45 2jriA12 LYS 117 HB3 -0.36 0.20 0.23 -0.04 1.79 1.81 2jriA12 LYS 117 HG2 -0.18 0.01 -0.03 -0.04 1.46 1.22 2jriA12 LYS 117 HG3 -0.11 -0.04 -0.13 -0.04 1.46 1.14 2jriA12 LYS 117 HD2 -0.16 0.05 -0.01 -0.04 1.69 1.54 2jriA12 LYS 117 HD3 -0.10 -0.01 -0.01 -0.04 1.68 1.52 2jriA12 LYS 117 HE2 -0.06 -0.04 0.04 -0.04 2.99 2.89 2jriA12 LYS 117 HE3 -0.11 -0.02 0.06 -0.04 2.99 2.87 2jriA12 GLU 118 H -0.15 0.61 -0.07 -0.55 8.60 8.44 2jriA12 GLU 118 HA 0.02 0.19 0.92 -0.75 4.29 4.66 2jriA12 GLU 118 HB2 -0.10 0.02 0.01 -0.04 2.09 1.99 2jriA12 GLU 118 HB3 -0.10 0.03 0.13 -0.04 1.99 2.00 2jriA12 GLU 118 HG2 -0.08 -0.04 0.03 -0.04 2.34 2.21 2jriA12 GLU 118 HG3 -0.11 0.00 0.01 -0.04 2.34 2.20 2jriA12 HIS 119 H 0.08 0.15 0.04 -0.55 8.41 8.14 2jriA12 HIS 119 HA 0.28 0.20 0.89 -0.75 4.63 5.25 2jriA12 HIS 119 HB2 0.12 0.02 0.08 -0.04 3.26 3.44 2jriA12 HIS 119 HB3 0.15 0.06 -0.07 -0.04 3.20 3.29 2jriA12 HIS 119 HD2 0.16 0.04 -0.02 -0.04 6.97 7.11 2jriA12 HIS 119 HE1 0.15 -0.01 0.00 -0.04 7.75 7.85 2jriA12 TRP 120 H 0.53 0.20 0.18 -0.55 7.97 8.34 2jriA12 TRP 120 HA 0.11 0.26 1.00 -0.75 4.62 5.24 2jriA12 TRP 120 HB2 0.11 -0.02 -0.00 -0.04 3.23 3.28 2jriA12 TRP 120 HB3 0.13 0.03 -0.17 -0.04 3.23 3.18 2jriA12 TRP 120 HD1 0.11 -0.03 -0.58 -0.04 7.22 6.69 2jriA12 TRP 120 HE1 0.05 0.07 -0.22 -0.04 10.20 10.06 2jriA12 TRP 120 HE3 0.12 0.00 -0.25 -0.04 7.59 7.42 2jriA12 TRP 120 HZ2 0.04 -0.01 -0.06 -0.04 7.44 7.37 2jriA12 TRP 120 HZ3 0.03 0.05 -0.10 -0.04 7.13 7.07 2jriA12 TRP 120 HH2 -0.09 -0.00 -0.03 -0.04 7.19 7.03 2jriA12 PHE 121 H 0.33 0.87 0.28 -0.55 8.34 9.27 2jriA12 PHE 121 HA 0.15 0.14 0.88 -0.75 4.62 5.03 2jriA12 PHE 121 HB2 0.11 0.00 0.21 -0.04 3.15 3.43 2jriA12 PHE 121 HB3 0.15 0.03 -0.02 -0.04 3.06 3.18 2jriA12 PHE 121 HD2 -0.03 0.06 -0.17 -0.04 7.28 7.10 2jriA12 PHE 121 HE2 -0.01 -0.00 -0.11 -0.04 7.38 7.22 2jriA12 PHE 121 HZ 0.16 0.02 -0.09 -0.04 7.32 7.37 2jriA12 THR 122 H 0.19 0.28 0.08 -0.55 8.28 8.28 2jriA12 THR 122 HA 0.13 0.07 0.72 -0.75 4.39 4.56 2jriA12 THR 122 HB -0.01 -0.06 0.30 -0.04 4.32 4.51 2jriA12 THR 122 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 2jriA12 VAL 123 H -0.05 0.48 0.31 -0.55 8.24 8.42 2jriA12 VAL 123 HA 0.01 0.17 0.73 -0.75 4.13 4.29 2jriA12 VAL 123 HB -1.28 -0.01 0.25 -0.04 2.12 1.05 2jriA12 VAL 123 HG13 -0.12 -0.01 -0.16 -0.04 0.97 0.64 2jriA12 VAL 123 HG23 -0.20 0.01 -0.06 -0.04 0.95 0.66 2jriA12 ARG 124 H 0.10 0.64 0.28 -0.55 8.46 8.93 2jriA12 ARG 124 HA 0.07 0.12 0.96 -0.75 4.34 4.73 2jriA12 ARG 124 HB2 0.01 -0.01 0.02 -0.04 1.90 1.87 2jriA12 ARG 124 HB3 0.03 -0.02 0.11 -0.04 1.80 1.88 2jriA12 ARG 124 HG2 -0.01 -0.05 -0.03 -0.04 1.67 1.53 2jriA12 ARG 124 HG3 -0.06 0.08 -0.39 -0.04 1.67 1.27 2jriA12 ARG 124 HD2 -0.04 -0.13 0.23 -0.04 3.22 3.23 2jriA12 ARG 124 HD3 -0.03 0.28 0.09 -0.04 3.22 3.52 2jriA12 LYS 125 H -0.30 0.37 0.31 -0.55 8.42 8.24 2jriA12 LYS 125 HA -1.09 0.09 0.69 -0.75 4.32 3.26 2jriA12 LYS 125 HB2 -1.79 -0.02 0.01 -0.04 1.87 0.03 2jriA12 LYS 125 HB3 -0.52 0.06 0.26 -0.04 1.79 1.54 2jriA12 LYS 125 HG2 -0.41 -0.11 -0.48 -0.04 1.46 0.42 2jriA12 LYS 125 HG3 -0.81 0.06 -0.17 -0.04 1.46 0.50 2jriA12 LYS 125 HD2 -0.28 0.25 0.08 -0.04 1.69 1.70 2jriA12 LYS 125 HD3 -0.24 -0.11 0.03 -0.04 1.68 1.32 2jriA12 LYS 125 HE2 -0.18 0.05 -0.03 -0.04 2.99 2.79 2jriA12 LYS 125 HE3 -0.10 -0.08 0.01 -0.04 2.99 2.79 2jriA12 LEU 126 H -0.31 0.80 0.18 -0.55 8.37 8.50 2jriA12 LEU 126 HA -0.09 0.05 0.75 -0.75 4.35 4.30 2jriA12 LEU 126 HB2 0.23 0.01 -0.17 -0.04 1.64 1.66 2jriA12 LEU 126 HB3 0.14 -0.05 -0.07 -0.04 1.64 1.61 2jriA12 LEU 126 HG -0.09 0.17 -0.22 -0.04 1.64 1.47 2jriA12 LEU 126 HD13 -0.05 0.04 -0.18 -0.04 0.93 0.70 2jriA12 LEU 126 HD23 -0.37 -0.04 -0.12 -0.04 0.89 0.32 2jriA12 GLY 127 H -0.07 0.02 0.22 -0.55 8.43 8.06 2jriA12 GLY 127 HA2 -0.04 0.25 0.33 -0.51 4.01 4.04 2jriA12 GLY 127 HA3 -0.02 0.27 0.46 -0.51 4.01 4.21 2jriA12 LYS 128 H -0.02 0.19 0.41 -0.55 8.42 8.45 2jriA12 LYS 128 HA -0.07 0.22 0.82 -0.75 4.32 4.54 2jriA12 LYS 128 HB2 -0.01 0.00 0.00 -0.04 1.87 1.82 2jriA12 LYS 128 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 2jriA12 LYS 128 HG2 0.02 0.08 0.16 -0.04 1.46 1.68 2jriA12 LYS 128 HG3 0.02 -0.04 0.06 -0.04 1.46 1.46 2jriA12 LYS 128 HD2 0.06 0.02 0.06 -0.04 1.69 1.79 2jriA12 LYS 128 HD3 0.06 -0.06 0.05 -0.04 1.68 1.69 2jriA12 LYS 128 HE2 0.03 -0.03 0.03 -0.04 2.99 2.97 2jriA12 LYS 128 HE3 0.02 0.07 0.02 -0.04 2.99 3.07 2jriA12 GLN 129 H -0.04 0.39 0.33 -0.55 8.47 8.60 2jriA12 GLN 129 HA 0.10 0.10 0.81 -0.75 4.36 4.61 2jriA12 GLN 129 HB2 0.05 0.02 0.20 -0.04 2.15 2.38 2jriA12 GLN 129 HB3 -0.13 0.04 0.12 -0.04 2.02 2.01 2jriA12 GLN 129 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.33 2jriA12 GLN 129 HG3 -0.08 0.17 0.01 -0.04 2.39 2.44 2jriA12 GLN 129 HE21 0.12 0.31 0.23 -0.04 6.97 7.58 2jriA12 GLN 129 HE22 0.10 -0.12 0.07 -0.04 7.69 7.70 2jriA12 TRP 130 H 0.02 0.42 0.32 -0.55 7.97 8.19 2jriA12 TRP 130 HA 0.01 0.28 0.98 -0.75 4.62 5.13 2jriA12 TRP 130 HB2 -0.09 -0.09 0.02 -0.04 3.23 3.03 2jriA12 TRP 130 HB3 -0.08 -0.04 -0.11 -0.04 3.23 2.96 2jriA12 TRP 130 HD1 -0.00 -0.08 -0.21 -0.04 7.22 6.88 2jriA12 TRP 130 HE1 0.05 0.22 0.05 -0.04 10.20 10.48 2jriA12 TRP 130 HE3 -0.10 -0.08 -0.58 -0.04 7.59 6.78 2jriA12 TRP 130 HZ2 0.09 -0.00 -0.33 -0.04 7.44 7.16 2jriA12 TRP 130 HZ3 0.03 -0.03 -0.21 -0.04 7.13 6.88 2jriA12 TRP 130 HH2 0.20 -0.30 -0.63 -0.04 7.19 6.42 2jriA12 PHE 131 H 0.24 0.73 0.28 -0.55 8.34 9.03 2jriA12 PHE 131 HA -0.01 0.31 0.95 -0.75 4.62 5.11 2jriA12 PHE 131 HB2 -0.03 0.05 -0.01 -0.04 3.15 3.11 2jriA12 PHE 131 HB3 -0.04 -0.02 -0.09 -0.04 3.06 2.87 2jriA12 PHE 131 HD2 -0.04 -0.05 -0.40 -0.04 7.28 6.75 2jriA12 PHE 131 HE2 -0.03 0.02 -0.15 -0.04 7.38 7.18 2jriA12 PHE 131 HZ -0.03 -0.02 -0.08 -0.04 7.32 7.15 2jriA12 ASN 132 H 0.01 0.13 0.23 -0.55 8.53 8.35 2jriA12 ASN 132 HA -0.00 0.51 0.86 -0.75 4.76 5.38 2jriA12 ASN 132 HB2 -0.20 0.01 -0.02 -0.04 2.88 2.63 2jriA12 ASN 132 HB3 -0.16 -0.09 0.15 -0.04 2.79 2.65 2jriA12 ASN 132 HD21 -0.41 0.00 -0.05 -0.04 7.03 6.52 2jriA12 ASN 132 HD22 -0.37 -0.02 -0.09 -0.04 7.74 7.22 2jriA12 LEU 133 H -0.01 0.42 0.30 -0.55 8.37 8.54 2jriA12 LEU 133 HA -0.11 0.19 0.94 -0.75 4.35 4.62 2jriA12 LEU 133 HB2 -0.09 -0.02 0.14 -0.04 1.64 1.64 2jriA12 LEU 133 HB3 -0.16 0.03 -0.01 -0.04 1.64 1.46 2jriA12 LEU 133 HG -0.06 -0.01 -0.54 -0.04 1.64 0.99 2jriA12 LEU 133 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.80 2jriA12 LEU 133 HD23 -0.31 0.02 -0.08 -0.04 0.89 0.47 2jriA12 ASN 134 H -0.01 0.42 0.14 -0.55 8.53 8.54 2jriA12 ASN 134 HA -0.01 0.13 0.65 -0.75 4.76 4.78 2jriA12 ASN 134 HB2 0.10 0.11 -0.09 -0.04 2.88 2.97 2jriA12 ASN 134 HB3 0.05 -0.07 0.00 -0.04 2.79 2.74 2jriA12 ASN 134 HD21 -0.18 0.02 0.03 -0.04 7.03 6.86 2jriA12 ASN 134 HD22 -0.76 0.01 0.08 -0.04 7.74 7.03 2jriA12 SER 135 H 0.26 0.09 0.15 -0.55 8.46 8.41 2jriA12 SER 135 HA 0.21 0.22 0.47 -0.75 4.49 4.64 2jriA12 SER 135 HB2 0.22 -0.10 0.10 -0.04 3.95 4.13 2jriA12 SER 135 HB3 0.13 0.07 0.10 -0.04 3.93 4.19 2jriA12 LEU 136 H 0.09 -0.10 -0.28 -0.55 8.37 7.53 2jriA12 LEU 136 HA 0.12 0.10 0.43 -0.75 4.35 4.25 2jriA12 LEU 136 HB2 -0.03 -0.04 0.08 -0.04 1.64 1.61 2jriA12 LEU 136 HB3 0.02 -0.16 0.12 -0.04 1.64 1.57 2jriA12 LEU 136 HG 0.10 0.05 -0.18 -0.04 1.64 1.57 2jriA12 LEU 136 HD13 0.22 0.01 -0.01 -0.04 0.93 1.10 2jriA12 LEU 136 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.94 2jriA12 LEU 137 H 0.06 -0.04 -0.05 -0.55 8.37 7.80 2jriA12 LEU 137 HA 0.06 0.00 0.45 -0.75 4.35 4.11 2jriA12 LEU 137 HB2 0.04 0.11 -0.01 -0.04 1.64 1.74 2jriA12 LEU 137 HB3 0.03 -0.03 0.07 -0.04 1.64 1.66 2jriA12 LEU 137 HG 0.05 0.06 -0.01 -0.04 1.64 1.70 2jriA12 LEU 137 HD13 -0.01 0.05 -0.17 -0.04 0.93 0.76 2jriA12 LEU 137 HD23 -0.00 -0.04 -0.04 -0.04 0.89 0.77 2jriA12 THR 138 H 0.07 0.06 0.19 -0.55 8.28 8.05 2jriA12 THR 138 HA 0.13 0.24 0.63 -0.75 4.39 4.63 2jriA12 THR 138 HB 0.04 0.05 0.09 -0.04 4.32 4.45 2jriA12 THR 138 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.14 2jriA12 GLY 139 H 0.07 -0.05 -0.07 -0.55 8.43 7.84 2jriA12 GLY 139 HA2 0.10 0.30 0.94 -0.51 4.01 4.84 2jriA12 GLY 139 HA3 0.05 -0.03 0.24 -0.51 4.01 3.77 2jriA12 PRO 140 HA 0.08 0.20 0.45 -0.51 4.44 4.66 2jriA12 PRO 140 HB2 0.16 -0.01 -0.02 -0.04 2.28 2.37 2jriA12 PRO 140 HB3 0.12 0.05 -0.02 -0.04 2.02 2.13 2jriA12 PRO 140 HG2 -0.04 0.02 0.00 -0.04 2.03 1.97 2jriA12 PRO 140 HG3 0.01 0.07 -0.01 -0.04 2.03 2.06 2jriA12 PRO 140 HD2 0.07 0.07 0.17 -0.04 3.68 3.95 2jriA12 PRO 140 HD3 0.22 0.29 0.16 -0.04 3.65 4.29 2jriA12 GLU 141 H 0.03 0.13 0.28 -0.55 8.60 8.49 2jriA12 GLU 141 HA -0.04 0.08 0.51 -0.75 4.29 4.08 2jriA12 GLU 141 HB2 -0.18 -0.11 0.16 -0.04 2.09 1.93 2jriA12 GLU 141 HB3 -0.19 0.02 -0.02 -0.04 1.99 1.77 2jriA12 GLU 141 HG2 -0.08 0.05 0.03 -0.04 2.34 2.30 2jriA12 GLU 141 HG3 -0.08 0.05 0.14 -0.04 2.34 2.42 2jriA12 LEU 142 H -0.10 0.16 0.17 -0.55 8.37 8.05 2jriA12 LEU 142 HA -0.74 0.18 0.54 -0.75 4.35 3.58 2jriA12 LEU 142 HB2 -0.00 0.08 0.12 -0.04 1.64 1.81 2jriA12 LEU 142 HB3 -0.14 -0.06 0.23 -0.04 1.64 1.62 2jriA12 LEU 142 HG -0.15 -0.09 -0.13 -0.04 1.64 1.22 2jriA12 LEU 142 HD13 -0.08 0.04 -0.05 -0.04 0.93 0.79 2jriA12 LEU 142 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 2jriA12 ILE 143 H -0.57 0.73 0.42 -0.55 8.25 8.28 2jriA12 ILE 143 HA -0.01 -0.04 0.65 -0.75 4.18 4.02 2jriA12 ILE 143 HB -0.03 0.14 0.16 -0.04 1.89 2.11 2jriA12 ILE 143 HG12 -0.19 -0.07 -0.15 -0.04 1.49 1.03 2jriA12 ILE 143 HG13 -0.24 0.23 -0.12 -0.04 1.21 1.04 2jriA12 ILE 143 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.71 2jriA12 ILE 143 HD13 -0.26 -0.03 -0.21 -0.04 0.88 0.34 2jriA12 SER 144 H 0.01 0.14 0.23 -0.55 8.46 8.29 2jriA12 SER 144 HA 0.01 0.26 0.65 -0.75 4.49 4.66 2jriA12 SER 144 HB2 0.02 -0.10 0.19 -0.04 3.95 4.02 2jriA12 SER 144 HB3 -0.03 0.17 0.11 -0.04 3.93 4.14 2jriA12 ASP 145 H 0.05 0.24 0.19 -0.55 8.40 8.33 2jriA12 ASP 145 HA 0.08 0.16 0.42 -0.75 4.63 4.54 2jriA12 ASP 145 HB2 0.04 -0.05 0.13 -0.04 2.71 2.79 2jriA12 ASP 145 HB3 0.05 0.04 0.06 -0.04 2.70 2.80 2jriA12 THR 146 H 0.04 0.09 -0.08 -0.55 8.28 7.79 2jriA12 THR 146 HA 0.02 0.15 0.46 -0.75 4.39 4.27 2jriA12 THR 146 HB 0.05 -0.00 0.02 -0.04 4.32 4.35 2jriA12 THR 146 HG23 0.03 0.02 -0.00 -0.04 1.22 1.23 2jriA12 TYR 147 H 0.13 0.00 -0.31 -0.55 8.29 7.55 2jriA12 TYR 147 HA -0.02 0.10 0.42 -0.75 4.56 4.31 2jriA12 TYR 147 HB2 -0.06 0.01 0.13 -0.04 3.06 3.10 2jriA12 TYR 147 HB3 -0.10 -0.00 0.16 -0.04 2.98 3.00 2jriA12 TYR 147 HD2 -0.15 -0.01 -0.02 -0.04 7.15 6.92 2jriA12 TYR 147 HE2 -0.29 0.02 -0.07 -0.04 6.85 6.47 2jriA12 LEU 148 H 0.04 0.73 -0.15 -0.55 8.37 8.45 2jriA12 LEU 148 HA -0.08 -0.00 0.29 -0.75 4.35 3.81 2jriA12 LEU 148 HB2 -0.08 0.13 -0.03 -0.04 1.64 1.62 2jriA12 LEU 148 HB3 -0.09 0.06 0.03 -0.04 1.64 1.61 2jriA12 LEU 148 HG -0.24 -0.08 -0.26 -0.04 1.64 1.02 2jriA12 LEU 148 HD13 -0.20 -0.01 -0.10 -0.04 0.93 0.58 2jriA12 LEU 148 HD23 -0.67 0.04 -0.28 -0.04 0.89 -0.06 2jriA12 ALA 149 H -0.04 0.37 -0.32 -0.55 8.40 7.87 2jriA12 ALA 149 HA -0.08 0.03 0.35 -0.75 4.34 3.88 2jriA12 ALA 149 HB3 -0.03 0.05 0.09 -0.04 1.41 1.47 2jriA12 LEU 150 H -0.07 0.33 -0.31 -0.55 8.37 7.78 2jriA12 LEU 150 HA -0.05 0.06 0.49 -0.75 4.35 4.09 2jriA12 LEU 150 HB2 -0.02 0.01 0.10 -0.04 1.64 1.69 2jriA12 LEU 150 HB3 -0.11 0.12 0.20 -0.04 1.64 1.81 2jriA12 LEU 150 HG -0.07 -0.02 -0.26 -0.04 1.64 1.24 2jriA12 LEU 150 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2jriA12 LEU 150 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.88 2jriA12 PHE 151 H -0.16 0.76 -0.02 -0.55 8.34 8.37 2jriA12 PHE 151 HA -0.31 -0.01 0.35 -0.75 4.62 3.89 2jriA12 PHE 151 HB2 -0.70 0.07 0.00 -0.04 3.15 2.47 2jriA12 PHE 151 HB3 -0.27 0.10 0.09 -0.04 3.06 2.95 2jriA12 PHE 151 HD2 -0.21 0.02 -0.08 -0.04 7.28 6.98 2jriA12 PHE 151 HE2 -0.10 0.01 -0.09 -0.04 7.38 7.15 2jriA12 PHE 151 HZ -0.47 -0.03 -0.09 -0.04 7.32 6.70 2jriA12 LEU 152 H -0.06 0.73 -0.19 -0.55 8.37 8.30 2jriA12 LEU 152 HA -0.18 -0.04 0.32 -0.75 4.35 3.70 2jriA12 LEU 152 HB2 -0.10 0.18 0.13 -0.04 1.64 1.82 2jriA12 LEU 152 HB3 -0.03 0.01 -0.06 -0.04 1.64 1.51 2jriA12 LEU 152 HG -0.30 -0.01 -0.03 -0.04 1.64 1.26 2jriA12 LEU 152 HD13 -0.28 -0.02 -0.04 -0.04 0.93 0.55 2jriA12 LEU 152 HD23 -0.16 0.06 -0.07 -0.04 0.89 0.68 2jriA12 ALA 153 H -0.09 0.37 -0.29 -0.55 8.40 7.85 2jriA12 ALA 153 HA -0.07 0.05 0.45 -0.75 4.34 4.02 2jriA12 ALA 153 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 2jriA12 GLN 154 H -0.14 0.61 -0.11 -0.55 8.47 8.29 2jriA12 GLN 154 HA -0.08 0.01 0.38 -0.75 4.36 3.93 2jriA12 GLN 154 HB2 -0.20 0.12 0.17 -0.04 2.15 2.19 2jriA12 GLN 154 HB3 -0.10 -0.06 -0.01 -0.04 2.02 1.81 2jriA12 GLN 154 HG2 -0.06 0.24 -0.04 -0.04 2.40 2.50 2jriA12 GLN 154 HG3 -0.01 -0.06 -0.05 -0.04 2.39 2.23 2jriA12 GLN 154 HE21 -0.04 0.04 -0.06 -0.04 6.97 6.87 2jriA12 GLN 154 HE22 -0.02 -0.00 -0.05 -0.04 7.69 7.57 2jriA12 LEU 155 H -0.35 0.65 -0.20 -0.55 8.37 7.92 2jriA12 LEU 155 HA -0.44 0.00 0.36 -0.75 4.35 3.52 2jriA12 LEU 155 HB2 -0.29 0.19 0.10 -0.04 1.64 1.60 2jriA12 LEU 155 HB3 -0.39 -0.16 -0.02 -0.04 1.64 1.03 2jriA12 LEU 155 HG -1.00 0.44 0.02 -0.04 1.64 1.06 2jriA12 LEU 155 HD13 -0.43 -0.03 -0.11 -0.04 0.93 0.31 2jriA12 LEU 155 HD23 -1.28 -0.03 -0.08 -0.04 0.89 -0.54 2jriA12 GLN 156 H -0.13 0.41 -0.24 -0.55 8.47 7.97 2jriA12 GLN 156 HA -0.06 -0.02 0.42 -0.75 4.36 3.94 2jriA12 GLN 156 HB2 -0.09 0.13 0.17 -0.04 2.15 2.32 2jriA12 GLN 156 HB3 -0.11 0.01 0.06 -0.04 2.02 1.94 2jriA12 GLN 156 HG2 -0.19 -0.05 0.03 -0.04 2.40 2.16 2jriA12 GLN 156 HG3 -0.10 0.12 0.12 -0.04 2.39 2.48 2jriA12 GLN 156 HE21 0.09 -0.00 -0.13 -0.04 6.97 6.88 2jriA12 GLN 156 HE22 0.08 -0.04 -0.12 -0.04 7.69 7.57 2jriA12 GLN 157 H -0.06 0.50 -0.12 -0.55 8.47 8.24 2jriA12 GLN 157 HA -0.03 0.04 0.40 -0.75 4.36 4.01 2jriA12 GLN 157 HB2 -0.03 0.03 0.16 -0.04 2.15 2.27 2jriA12 GLN 157 HB3 -0.02 -0.04 0.01 -0.04 2.02 1.93 2jriA12 GLN 157 HG2 -0.03 -0.04 0.02 -0.04 2.40 2.31 2jriA12 GLN 157 HG3 -0.05 0.20 0.08 -0.04 2.39 2.57 2jriA12 GLN 157 HE21 -0.03 -0.05 -0.06 -0.04 6.97 6.80 2jriA12 GLN 157 HE22 -0.04 0.01 -0.06 -0.04 7.69 7.56 2jriA12 GLU 158 H 0.00 0.60 -0.08 -0.55 8.60 8.57 2jriA12 GLU 158 HA 0.03 0.00 0.42 -0.75 4.29 3.99 2jriA12 GLU 158 HB2 0.03 -0.00 0.09 -0.04 2.09 2.16 2jriA12 GLU 158 HB3 0.19 -0.02 0.08 -0.04 1.99 2.20 2jriA12 GLU 158 HG2 -0.17 -0.08 -0.06 -0.04 2.34 1.98 2jriA12 GLU 158 HG3 -0.29 0.03 -0.22 -0.04 2.34 1.82 2jriA12 GLY 159 H 0.11 0.33 -0.16 -0.55 8.43 8.15 2jriA12 GLY 159 HA2 0.01 0.10 0.29 -0.51 4.01 3.90 2jriA12 GLY 159 HA3 0.06 0.14 1.00 -0.51 4.01 4.70 2jriA12 TYR 160 H 0.17 0.46 0.23 -0.55 8.29 8.60 2jriA12 TYR 160 HA -0.01 0.28 0.85 -0.75 4.56 4.93 2jriA12 TYR 160 HB2 -0.15 0.03 0.01 -0.04 3.06 2.91 2jriA12 TYR 160 HB3 -0.15 -0.33 0.06 -0.04 2.98 2.51 2jriA12 TYR 160 HD2 -0.27 0.04 -0.24 -0.04 7.15 6.64 2jriA12 TYR 160 HE2 -0.88 -0.01 -0.17 -0.04 6.85 5.75 2jriA12 SER 161 H 0.04 0.12 0.06 -0.55 8.46 8.14 2jriA12 SER 161 HA -0.18 0.13 0.60 -0.75 4.49 4.28 2jriA12 SER 161 HB2 -0.16 -0.15 0.18 -0.04 3.95 3.78 2jriA12 SER 161 HB3 -0.35 -0.01 0.07 -0.04 3.93 3.60 2jriA12 ILE 162 H -0.12 0.20 -0.00 -0.55 8.25 7.78 2jriA12 ILE 162 HA 0.11 0.09 0.46 -0.75 4.18 4.08 2jriA12 ILE 162 HB 0.06 -0.10 0.11 -0.04 1.89 1.91 2jriA12 ILE 162 HG12 0.01 0.03 -0.06 -0.04 1.49 1.44 2jriA12 ILE 162 HG13 -0.04 -0.10 -0.04 -0.04 1.21 1.00 2jriA12 ILE 162 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.71 2jriA12 ILE 162 HD13 0.02 0.05 -0.04 -0.04 0.88 0.86 2jriA12 PHE 163 H 0.30 0.78 0.40 -0.55 8.34 9.26 2jriA12 PHE 163 HA 0.09 0.18 0.92 -0.75 4.62 5.06 2jriA12 PHE 163 HB2 0.21 0.16 0.30 -0.04 3.15 3.79 2jriA12 PHE 163 HB3 0.16 -0.04 -0.01 -0.04 3.06 3.13 2jriA12 PHE 163 HD2 0.04 0.06 -0.12 -0.04 7.28 7.22 2jriA12 PHE 163 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 2jriA12 PHE 163 HZ 0.05 0.01 -0.04 -0.04 7.32 7.30 2jriA12 VAL 164 H 0.13 0.67 0.31 -0.55 8.24 8.80 2jriA12 VAL 164 HA 0.29 0.09 0.92 -0.75 4.13 4.68 2jriA12 VAL 164 HB -0.14 -0.05 0.01 -0.04 2.12 1.91 2jriA12 VAL 164 HG13 -0.03 0.05 0.09 -0.04 0.97 1.04 2jriA12 VAL 164 HG23 0.03 0.03 -0.15 -0.04 0.95 0.82 2jriA12 VAL 165 H 0.22 0.58 0.46 -0.55 8.24 8.96 2jriA12 VAL 165 HA 0.11 0.26 0.95 -0.75 4.13 4.69 2jriA12 VAL 165 HB 0.12 0.05 0.21 -0.04 2.12 2.46 2jriA12 VAL 165 HG13 0.07 -0.00 -0.19 -0.04 0.97 0.80 2jriA12 VAL 165 HG23 0.14 -0.02 -0.04 -0.04 0.95 0.99 2jriA12 LYS 166 H 0.06 0.76 0.42 -0.55 8.42 9.11 2jriA12 LYS 166 HA 0.06 0.12 0.81 -0.75 4.32 4.56 2jriA12 LYS 166 HB2 0.04 -0.01 0.14 -0.04 1.87 2.00 2jriA12 LYS 166 HB3 0.03 0.01 0.02 -0.04 1.79 1.82 2jriA12 LYS 166 HG2 0.03 -0.01 -0.13 -0.04 1.46 1.30 2jriA12 LYS 166 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.40 2jriA12 LYS 166 HD2 0.03 0.01 0.02 -0.04 1.69 1.70 2jriA12 LYS 166 HD3 0.03 0.04 -0.03 -0.04 1.68 1.69 2jriA12 LYS 166 HE2 -0.03 -0.04 -0.09 -0.04 2.99 2.80 2jriA12 LYS 166 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 2jriA12 GLY 167 H 0.04 0.15 0.20 -0.55 8.43 8.28 2jriA12 GLY 167 HA2 0.03 0.01 0.31 -0.51 4.01 3.85 2jriA12 GLY 167 HA3 0.04 0.24 0.91 -0.51 4.01 4.69 2jriA12 ASP 168 H 0.02 0.20 0.10 -0.55 8.40 8.17 2jriA12 ASP 168 HA 0.00 0.16 0.91 -0.75 4.63 4.94 2jriA12 ASP 168 HB2 0.01 -0.05 0.13 -0.04 2.71 2.75 2jriA12 ASP 168 HB3 -0.02 0.04 -0.03 -0.04 2.70 2.65 2jriA12 LEU 169 H -0.02 0.18 0.11 -0.55 8.37 8.09 2jriA12 LEU 169 HA -0.10 0.18 0.81 -0.75 4.35 4.48 2jriA12 LEU 169 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.55 2jriA12 LEU 169 HB3 -0.07 0.18 -0.01 -0.04 1.64 1.69 2jriA12 LEU 169 HG -0.05 0.01 -0.13 -0.04 1.64 1.42 2jriA12 LEU 169 HD13 0.03 -0.05 -0.39 -0.04 0.93 0.49 2jriA12 LEU 169 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 2jriA12 PRO 170 HA -0.15 -0.07 0.42 -0.51 4.44 4.13 2jriA12 PRO 170 HB2 -0.10 0.19 0.01 -0.04 2.28 2.34 2jriA12 PRO 170 HB3 -0.42 -0.06 0.12 -0.04 2.02 1.62 2jriA12 PRO 170 HG2 -0.11 0.19 0.17 -0.04 2.03 2.24 2jriA12 PRO 170 HG3 -0.51 -0.05 0.08 -0.04 2.03 1.51 2jriA12 PRO 170 HD2 -0.22 0.05 0.22 -0.04 3.68 3.69 2jriA12 PRO 170 HD3 -0.36 0.13 0.18 -0.04 3.65 3.56 2jriA12 ASP 171 H -0.06 0.01 0.23 -0.55 8.40 8.03 2jriA12 ASP 171 HA -0.03 0.25 0.86 -0.75 4.63 4.95 2jriA12 ASP 171 HB2 -0.03 -0.03 0.17 -0.04 2.71 2.77 2jriA12 ASP 171 HB3 -0.04 0.06 0.12 -0.04 2.70 2.79 2jriA12 CYS 172 H 0.01 0.16 0.26 -0.55 8.50 8.39 2jriA12 CYS 172 HA 0.12 0.24 0.87 -0.75 4.58 5.05 2jriA12 CYS 172 HB2 0.32 -0.16 0.20 -0.04 2.97 3.30 2jriA12 CYS 172 HB3 0.19 0.42 -0.01 -0.04 2.97 3.53 2jriA12 GLU 173 H 0.07 0.26 0.20 -0.55 8.60 8.59 2jriA12 GLU 173 HA -0.01 0.10 0.47 -0.75 4.29 4.09 2jriA12 GLU 173 HB2 -0.02 0.04 0.19 -0.04 2.09 2.26 2jriA12 GLU 173 HB3 -0.09 0.11 0.12 -0.04 1.99 2.08 2jriA12 GLU 173 HG2 -0.06 0.02 0.05 -0.04 2.34 2.31 2jriA12 GLU 173 HG3 -0.05 -0.05 0.07 -0.04 2.34 2.27 2jriA12 ALA 174 H -0.04 0.13 -0.12 -0.55 8.40 7.81 2jriA12 ALA 174 HA -0.10 0.03 0.31 -0.75 4.34 3.83 2jriA12 ALA 174 HB3 -0.10 0.10 0.11 -0.04 1.41 1.48 2jriA12 ASP 175 H -0.03 0.32 -0.63 -0.55 8.40 7.52 2jriA12 ASP 175 HA -0.06 -0.18 0.75 -0.75 4.63 4.39 2jriA12 ASP 175 HB2 -0.05 0.04 0.18 -0.04 2.71 2.84 2jriA12 ASP 175 HB3 -0.03 0.08 0.18 -0.04 2.70 2.89 2jriA12 GLN 176 H -0.03 0.25 0.04 -0.55 8.47 8.18 2jriA12 GLN 176 HA -0.03 0.13 0.50 -0.75 4.36 4.21 2jriA12 GLN 176 HB2 -0.02 0.03 0.20 -0.04 2.15 2.32 2jriA12 GLN 176 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 2jriA12 GLN 176 HG2 -0.02 0.03 0.03 -0.04 2.40 2.40 2jriA12 GLN 176 HG3 -0.02 0.03 0.05 -0.04 2.39 2.41 2jriA12 GLN 176 HE21 -0.01 0.02 -0.08 -0.04 6.97 6.86 2jriA12 GLN 176 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 2jriA12 LEU 177 H -0.04 0.50 -0.05 -0.55 8.37 8.23 2jriA12 LEU 177 HA -0.03 0.15 0.65 -0.75 4.35 4.37 2jriA12 LEU 177 HB2 -0.04 -0.01 0.06 -0.04 1.64 1.60 2jriA12 LEU 177 HB3 -0.04 -0.01 0.06 -0.04 1.64 1.61 2jriA12 LEU 177 HG -0.06 0.21 0.10 -0.04 1.64 1.85 2jriA12 LEU 177 HD13 -0.08 0.02 -0.19 -0.04 0.93 0.63 2jriA12 LEU 177 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 2jriA12 LEU 178 H -0.04 0.21 -0.50 -0.55 8.37 7.49 2jriA12 LEU 178 HA -0.01 0.09 0.43 -0.75 4.35 4.11 2jriA12 LEU 178 HB2 -0.05 0.51 0.13 -0.04 1.64 2.20 2jriA12 LEU 178 HB3 0.01 -0.04 -0.25 -0.04 1.64 1.33 2jriA12 LEU 178 HG 0.01 0.00 -0.09 -0.04 1.64 1.52 2jriA12 LEU 178 HD13 0.18 -0.01 0.01 -0.04 0.93 1.06 2jriA12 LEU 178 HD23 -0.13 0.00 -0.10 -0.04 0.89 0.62 2jriA12 GLN 179 H -0.02 0.23 -1.06 -0.55 8.47 7.08 2jriA12 GLN 179 HA -0.01 0.10 0.68 -0.75 4.36 4.38 2jriA12 GLN 179 HB2 -0.01 0.05 0.01 -0.04 2.15 2.16 2jriA12 GLN 179 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.00 2jriA12 GLN 179 HG2 -0.02 0.03 -0.10 -0.04 2.40 2.27 2jriA12 GLN 179 HG3 -0.02 -0.01 0.06 -0.04 2.39 2.38 2jriA12 GLN 179 HE21 -0.03 0.25 0.06 -0.04 6.97 7.20 2jriA12 GLN 179 HE22 -0.04 0.13 -0.04 -0.04 7.69 7.70 2jriA12 MET 180 H -0.00 0.22 -0.19 -0.55 8.47 7.95 2jriA12 MET 180 HA 0.00 0.18 0.72 -0.75 4.52 4.68 2jriA12 MET 180 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.23 2jriA12 MET 180 HB3 -0.00 0.05 -0.11 -0.04 2.03 1.93 2jriA12 MET 180 HG2 -0.01 -0.01 0.01 -0.04 2.63 2.58 2jriA12 MET 180 HG3 -0.01 0.01 0.11 -0.04 2.56 2.63 2jriA12 MET 180 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.02 2jriA12 ILE 181 H 0.02 0.26 -0.18 -0.55 8.25 7.79 2jriA12 ILE 181 HA 0.01 0.18 0.92 -0.75 4.18 4.54 2jriA12 ILE 181 HB 0.06 0.01 0.04 -0.04 1.89 1.95 2jriA12 ILE 181 HG12 -0.00 -0.13 -0.26 -0.04 1.49 1.06 2jriA12 ILE 181 HG13 -0.01 0.01 -0.09 -0.04 1.21 1.08 2jriA12 ILE 181 HG23 0.04 0.01 -0.12 -0.04 0.93 0.82 2jriA12 ILE 181 HD13 -0.01 0.06 -0.05 -0.04 0.88 0.83 2jriA12 ARG 182 H 0.01 0.20 0.02 -0.55 8.46 8.13 2jriA12 ARG 182 HA 0.01 0.04 0.18 -0.75 4.34 3.81 2jriA12 ARG 182 HB2 0.02 0.00 -0.04 -0.04 1.90 1.84 2jriA12 ARG 182 HB3 0.03 0.18 -0.32 -0.04 1.80 1.66 2jriA12 ARG 182 HG2 -0.00 -0.02 0.07 -0.04 1.67 1.67 2jriA12 ARG 182 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.62 2jriA12 ARG 182 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 2jriA12 ARG 182 HD3 0.01 0.05 0.09 -0.04 3.22 3.33