============================================================================= 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 7 1.000 -8.152 32.279 -17.811 -99.200 -91.000 PHE 8 1.000 -2.803 35.078 -21.050 -99.200 -91.000 TYR 10 0.840 -3.723 44.786 -17.346 -99.200 -91.000 PHE 33 1.000 -1.248 21.375 -16.856 -99.200 -91.000 PHE 34 1.000 -2.814 30.494 -17.162 -99.200 -91.000 TYR 35 0.840 6.334 26.145 -12.539 -99.200 -91.000 PHE 36 1.000 0.190 31.790 -11.093 -99.200 -91.000 TRP 40 1.040 11.761 35.170 -5.428 -99.200 -91.000 TRP6 40 1.020 9.945 34.490 -4.104 -99.200 -91.000 PHE 47 1.000 6.430 20.747 -10.284 -99.200 -91.000 PHE 54 1.000 3.563 15.282 -17.047 -99.200 -91.000 TYR 55 0.840 6.733 21.937 -22.592 -99.200 -91.000 HIS 58 0.900 4.092 12.112 -20.799 -99.200 -91.000 PHE 64 1.000 1.297 18.949 -20.979 -99.200 -91.000 TRP 71 1.040 4.295 35.246 -7.769 -99.200 -91.000 TRP6 71 1.020 3.810 34.627 -5.586 -99.200 -91.000 PHE 78 1.000 10.590 36.592 -17.414 -99.200 -91.000 TYR 81 0.840 12.853 30.698 -12.566 -99.200 -91.000 TYR 82 0.840 10.723 32.028 -20.820 -99.200 -91.000 TRP 87 1.040 7.767 26.478 -19.133 -99.200 -91.000 TRP6 87 1.020 8.299 24.480 -17.975 -99.200 -91.000 PHE 92 1.000 10.035 41.114 -14.308 -99.200 -91.000 PHE 100 1.000 -7.142 39.817 -14.809 -99.200 -91.000 PHE 105 1.000 -5.362 30.517 -12.871 -99.200 -91.000 PHE 141 1.000 -2.538 15.874 -19.099 -99.200 -91.000 TRP 143 1.040 -2.773 13.588 -13.144 -99.200 -91.000 TRP6 143 1.020 -1.363 15.191 -14.145 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o6jB1 MET 16 HA 0.05 0.01 0.15 -0.75 4.52 3.97 1o6jB1 MET 16 HB2 0.05 -0.02 -0.09 -0.04 2.15 2.05 1o6jB1 MET 16 HB3 0.07 -0.03 0.01 -0.04 2.03 2.04 1o6jB1 MET 16 HG2 0.03 -0.02 -0.01 -0.04 2.63 2.58 1o6jB1 MET 16 HG3 0.03 0.12 -0.16 -0.04 2.56 2.51 1o6jB1 MET 16 HE3 0.03 -0.01 -0.25 -0.04 2.10 1.83 1o6jB1 SER 17 H 0.05 0.21 0.08 -0.55 8.46 8.24 1o6jB1 SER 17 HA 0.06 0.04 0.37 -0.75 4.49 4.21 1o6jB1 SER 17 HB2 0.04 0.02 0.13 -0.04 3.95 4.10 1o6jB1 SER 17 HB3 0.05 -0.03 0.07 -0.04 3.93 3.97 1o6jB1 GLY 18 H 0.08 0.12 -0.23 -0.55 8.43 7.85 1o6jB1 GLY 18 HA2 0.13 0.06 0.32 -0.51 4.01 4.01 1o6jB1 GLY 18 HA3 0.13 0.10 0.11 -0.51 4.01 3.84 1o6jB1 LEU 19 H 0.13 0.18 -0.15 -0.55 8.37 7.99 1o6jB1 LEU 19 HA 0.18 0.02 0.29 -0.75 4.35 4.08 1o6jB1 LEU 19 HB2 0.07 0.23 0.14 -0.04 1.64 2.03 1o6jB1 LEU 19 HB3 0.14 0.04 -0.01 -0.04 1.64 1.77 1o6jB1 LEU 19 HG 0.36 -0.04 -0.12 -0.04 1.64 1.79 1o6jB1 LEU 19 HD13 -0.15 -0.01 -0.03 -0.04 0.93 0.70 1o6jB1 LEU 19 HD23 0.06 0.00 -0.05 -0.04 0.89 0.86 1o6jB1 LYS 20 H 0.18 0.64 -0.35 -0.55 8.42 8.33 1o6jB1 LYS 20 HA 0.28 -0.02 0.28 -0.75 4.32 4.11 1o6jB1 LYS 20 HB2 0.10 0.01 -0.03 -0.04 1.87 1.91 1o6jB1 LYS 20 HB3 0.11 0.18 0.03 -0.04 1.79 2.06 1o6jB1 LYS 20 HG2 0.06 -0.06 -0.05 -0.04 1.46 1.36 1o6jB1 LYS 20 HG3 0.08 0.01 -0.11 -0.04 1.46 1.39 1o6jB1 LYS 20 HD2 0.12 0.02 0.09 -0.04 1.69 1.89 1o6jB1 LYS 20 HD3 0.06 -0.05 -0.00 -0.04 1.68 1.64 1o6jB1 LYS 20 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 1o6jB1 LYS 20 HE3 0.05 0.05 -0.02 -0.04 2.99 3.03 1o6jB1 LYS 21 H 0.23 0.49 -0.48 -0.55 8.42 8.11 1o6jB1 LYS 21 HA 0.05 0.02 0.42 -0.75 4.32 4.06 1o6jB1 LYS 21 HB2 0.12 0.28 0.17 -0.04 1.87 2.40 1o6jB1 LYS 21 HB3 -0.02 -0.04 -0.06 -0.04 1.79 1.63 1o6jB1 LYS 21 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.38 1o6jB1 LYS 21 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.42 1o6jB1 LYS 21 HD2 0.04 0.01 -0.05 -0.04 1.69 1.66 1o6jB1 LYS 21 HD3 0.05 0.03 -0.02 -0.04 1.68 1.69 1o6jB1 LYS 21 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1o6jB1 LYS 21 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1o6jB1 PHE 22 H 0.54 0.59 -0.30 -0.55 8.34 8.62 1o6jB1 PHE 22 HA 0.05 0.06 0.55 -0.75 4.62 4.52 1o6jB1 PHE 22 HB2 -0.17 0.16 0.07 -0.04 3.15 3.17 1o6jB1 PHE 22 HB3 -0.42 -0.11 0.07 -0.04 3.06 2.56 1o6jB1 PHE 22 HD2 -0.15 0.05 0.01 -0.04 7.28 7.14 1o6jB1 PHE 22 HE2 -0.16 -0.03 -0.12 -0.04 7.38 7.03 1o6jB1 PHE 22 HZ -0.05 0.22 -0.04 -0.04 7.32 7.41 1o6jB1 PHE 23 H 0.23 0.42 -0.55 -0.55 8.34 7.89 1o6jB1 PHE 23 HA 0.09 0.10 0.88 -0.75 4.62 4.93 1o6jB1 PHE 23 HB2 0.09 0.11 0.18 -0.04 3.15 3.48 1o6jB1 PHE 23 HB3 0.08 -0.06 0.14 -0.04 3.06 3.18 1o6jB1 PHE 23 HD2 0.18 0.05 -0.09 -0.04 7.28 7.38 1o6jB1 PHE 23 HE2 0.20 -0.04 -0.13 -0.04 7.38 7.38 1o6jB1 PHE 23 HZ 0.15 -0.04 -0.15 -0.04 7.32 7.24 1o6jB1 PRO 24 HA -0.29 0.13 0.32 -0.51 4.44 4.09 1o6jB1 PRO 24 HB2 -1.29 -0.04 -0.01 -0.04 2.28 0.90 1o6jB1 PRO 24 HB3 -0.76 0.08 0.07 -0.04 2.02 1.37 1o6jB1 PRO 24 HG2 -1.00 -0.09 -0.02 -0.04 2.03 0.88 1o6jB1 PRO 24 HG3 -2.32 0.06 0.00 -0.04 2.03 -0.27 1o6jB1 PRO 24 HD2 -0.29 0.19 0.02 -0.04 3.68 3.56 1o6jB1 PRO 24 HD3 -0.60 0.35 -0.33 -0.04 3.65 3.03 1o6jB1 TYR 25 H 0.01 0.04 -0.43 -0.55 8.29 7.37 1o6jB1 TYR 25 HA -0.02 0.34 1.15 -0.75 4.56 5.27 1o6jB1 TYR 25 HB2 -0.00 -0.08 -0.03 -0.04 3.06 2.91 1o6jB1 TYR 25 HB3 -0.01 -0.01 0.14 -0.04 2.98 3.06 1o6jB1 TYR 25 HD2 -0.05 0.01 -0.12 -0.04 7.15 6.94 1o6jB1 TYR 25 HE2 -0.06 0.06 -0.14 -0.04 6.85 6.67 1o6jB1 SER 26 H 0.14 0.46 -0.09 -0.55 8.46 8.43 1o6jB1 SER 26 HA 0.08 0.10 0.88 -0.75 4.49 4.79 1o6jB1 SER 26 HB2 0.21 -0.00 -0.01 -0.04 3.95 4.11 1o6jB1 SER 26 HB3 0.07 0.13 -0.06 -0.04 3.93 4.03 1o6jB1 THR 27 H 0.03 0.08 0.18 -0.55 8.28 8.02 1o6jB1 THR 27 HA 0.01 0.18 0.60 -0.75 4.39 4.42 1o6jB1 THR 27 HB 0.01 -0.00 0.04 -0.04 4.32 4.33 1o6jB1 THR 27 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 1o6jB1 ASN 28 H -0.00 0.01 0.14 -0.55 8.53 8.13 1o6jB1 ASN 28 HA -0.06 0.25 1.04 -0.75 4.76 5.25 1o6jB1 ASN 28 HB2 0.00 -0.07 0.03 -0.04 2.88 2.81 1o6jB1 ASN 28 HB3 -0.00 0.09 -0.17 -0.04 2.79 2.67 1o6jB1 ASN 28 HD21 0.00 -0.00 -0.12 -0.04 7.03 6.87 1o6jB1 ASN 28 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.59 1o6jB1 VAL 29 H -0.05 0.60 0.19 -0.55 8.24 8.43 1o6jB1 VAL 29 HA -0.01 0.15 0.98 -0.75 4.13 4.50 1o6jB1 VAL 29 HB -0.01 0.03 0.02 -0.04 2.12 2.12 1o6jB1 VAL 29 HG13 -0.22 -0.02 -0.23 -0.04 0.97 0.46 1o6jB1 VAL 29 HG23 -0.06 0.03 -0.16 -0.04 0.95 0.72 1o6jB1 LEU 30 H 0.04 0.71 0.36 -0.55 8.37 8.92 1o6jB1 LEU 30 HA 0.10 0.19 0.78 -0.75 4.35 4.66 1o6jB1 LEU 30 HB2 0.02 0.00 0.12 -0.04 1.64 1.74 1o6jB1 LEU 30 HB3 0.28 0.04 0.01 -0.04 1.64 1.93 1o6jB1 LEU 30 HG 0.17 0.08 -0.07 -0.04 1.64 1.78 1o6jB1 LEU 30 HD13 0.06 0.01 -0.07 -0.04 0.93 0.89 1o6jB1 LEU 30 HD23 0.24 -0.02 -0.08 -0.04 0.89 0.99 1o6jB1 LYS 31 H 0.17 0.43 -0.05 -0.55 8.42 8.42 1o6jB1 LYS 31 HA 0.23 0.22 0.48 -0.75 4.32 4.49 1o6jB1 LYS 31 HB2 0.11 0.06 0.00 -0.04 1.87 2.00 1o6jB1 LYS 31 HB3 0.08 -0.07 0.06 -0.04 1.79 1.82 1o6jB1 LYS 31 HG2 0.06 -0.06 0.03 -0.04 1.46 1.45 1o6jB1 LYS 31 HG3 0.06 -0.08 0.05 -0.04 1.46 1.44 1o6jB1 LYS 31 HD2 0.10 0.22 -0.03 -0.04 1.69 1.94 1o6jB1 LYS 31 HD3 0.13 -0.07 -0.02 -0.04 1.68 1.68 1o6jB1 LYS 31 HE2 0.05 -0.10 0.01 -0.04 2.99 2.90 1o6jB1 LYS 31 HE3 0.04 0.09 0.02 -0.04 2.99 3.10 1o6jB1 GLY 32 H 0.20 0.22 0.04 -0.55 8.43 8.34 1o6jB1 GLY 32 HA2 -0.18 0.14 0.32 -0.51 4.01 3.78 1o6jB1 GLY 32 HA3 -0.04 0.04 0.63 -0.51 4.01 4.13 1o6jB1 ALA 33 H 0.00 0.16 0.23 -0.55 8.40 8.24 1o6jB1 ALA 33 HA 0.06 0.11 0.55 -0.75 4.34 4.30 1o6jB1 ALA 33 HB3 0.01 0.00 0.09 -0.04 1.41 1.48 1o6jB1 ALA 34 H 0.04 0.23 -0.06 -0.55 8.40 8.07 1o6jB1 ALA 34 HA 0.04 -0.00 0.42 -0.75 4.34 4.04 1o6jB1 ALA 34 HB3 0.04 0.06 0.12 -0.04 1.41 1.59 1o6jB1 ALA 35 H 0.05 0.17 0.15 -0.55 8.40 8.22 1o6jB1 ALA 35 HA 0.07 0.20 0.77 -0.75 4.34 4.62 1o6jB1 ALA 35 HB3 0.06 0.01 0.07 -0.04 1.41 1.50 1o6jB1 ASP 36 H 0.04 0.07 -0.35 -0.55 8.40 7.62 1o6jB1 ASP 36 HA 0.02 0.25 0.91 -0.75 4.63 5.05 1o6jB1 ASP 36 HB2 0.02 0.02 0.13 -0.04 2.71 2.83 1o6jB1 ASP 36 HB3 0.02 -0.02 -0.12 -0.04 2.70 2.55 1o6jB1 ILE 37 H 0.02 0.37 -0.10 -0.55 8.25 7.99 1o6jB1 ILE 37 HA 0.01 0.09 0.78 -0.75 4.18 4.31 1o6jB1 ILE 37 HB 0.03 -0.01 -0.02 -0.04 1.89 1.85 1o6jB1 ILE 37 HG12 0.00 -0.03 -0.21 -0.04 1.49 1.21 1o6jB1 ILE 37 HG13 0.00 0.03 -0.00 -0.04 1.21 1.20 1o6jB1 ILE 37 HG23 0.03 0.03 -0.15 -0.04 0.93 0.80 1o6jB1 ILE 37 HD13 0.03 0.00 -0.04 -0.04 0.88 0.84 1o6jB1 ALA 38 H -0.01 0.15 0.21 -0.55 8.40 8.21 1o6jB1 ALA 38 HA -0.04 0.27 0.94 -0.75 4.34 4.75 1o6jB1 ALA 38 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1o6jB1 LEU 39 H -0.07 0.31 0.17 -0.55 8.37 8.23 1o6jB1 LEU 39 HA -0.08 0.02 0.22 -0.75 4.35 3.76 1o6jB1 LEU 39 HB2 -0.02 0.05 0.03 -0.04 1.64 1.66 1o6jB1 LEU 39 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.50 1o6jB1 LEU 39 HG -0.22 0.06 0.04 -0.04 1.64 1.47 1o6jB1 LEU 39 HD13 -0.10 0.02 -0.07 -0.04 0.93 0.74 1o6jB1 LEU 39 HD23 -0.57 -0.02 -0.13 -0.04 0.89 0.14 1o6jB1 PRO 40 HA 0.01 0.09 0.44 -0.51 4.44 4.48 1o6jB1 PRO 40 HB2 0.01 0.02 -0.05 -0.04 2.28 2.21 1o6jB1 PRO 40 HB3 0.01 0.04 0.05 -0.04 2.02 2.09 1o6jB1 PRO 40 HG2 0.01 0.03 0.00 -0.04 2.03 2.03 1o6jB1 PRO 40 HG3 0.01 0.08 0.01 -0.04 2.03 2.09 1o6jB1 PRO 40 HD2 -0.01 -0.01 -0.33 -0.04 3.68 3.29 1o6jB1 PRO 40 HD3 -0.01 0.09 0.05 -0.04 3.65 3.74 1o6jB1 SER 41 H -0.00 0.41 -0.33 -0.55 8.46 7.99 1o6jB1 SER 41 HA 0.01 0.01 0.33 -0.75 4.49 4.10 1o6jB1 SER 41 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 1o6jB1 SER 41 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.88 1o6jB1 LEU 42 H 0.01 0.26 -0.26 -0.55 8.37 7.83 1o6jB1 LEU 42 HA 0.03 0.08 0.25 -0.75 4.35 3.96 1o6jB1 LEU 42 HB2 0.02 0.06 -0.01 -0.04 1.64 1.67 1o6jB1 LEU 42 HB3 0.02 -0.05 0.04 -0.04 1.64 1.62 1o6jB1 LEU 42 HG -0.01 0.05 0.02 -0.04 1.64 1.65 1o6jB1 LEU 42 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.75 1o6jB1 LEU 42 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 1o6jB1 ALA 43 H 0.02 0.44 -0.71 -0.55 8.40 7.60 1o6jB1 ALA 43 HA 0.02 -0.04 0.32 -0.75 4.34 3.89 1o6jB1 ALA 43 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1o6jB1 GLY 44 H 0.02 0.06 0.14 -0.55 8.43 8.09 1o6jB1 GLY 44 HA2 0.02 -0.08 0.40 -0.51 4.01 3.84 1o6jB1 GLY 44 HA3 0.02 0.10 0.44 -0.51 4.01 4.05 1o6jB1 LYS 45 H 0.03 0.22 -1.00 -0.55 8.42 7.11 1o6jB1 LYS 45 HA 0.06 0.30 0.92 -0.75 4.32 4.84 1o6jB1 LYS 45 HB2 0.11 0.00 -0.06 -0.04 1.87 1.87 1o6jB1 LYS 45 HB3 0.05 0.01 -0.14 -0.04 1.79 1.67 1o6jB1 LYS 45 HG2 0.04 0.09 -0.43 -0.04 1.46 1.11 1o6jB1 LYS 45 HG3 0.05 0.01 -0.19 -0.04 1.46 1.29 1o6jB1 LYS 45 HD2 0.05 -0.13 -0.16 -0.04 1.69 1.41 1o6jB1 LYS 45 HD3 0.09 -0.04 -0.28 -0.04 1.68 1.41 1o6jB1 LYS 45 HE2 0.02 0.02 -0.14 -0.04 2.99 2.85 1o6jB1 LYS 45 HE3 0.02 0.10 -0.09 -0.04 2.99 2.99 1o6jB1 THR 46 H 0.16 0.54 0.41 -0.55 8.28 8.84 1o6jB1 THR 46 HA -0.05 0.07 1.01 -0.75 4.39 4.67 1o6jB1 THR 46 HB 0.20 0.03 0.21 -0.04 4.32 4.72 1o6jB1 THR 46 HG23 -0.45 -0.03 -0.09 -0.04 1.22 0.62 1o6jB1 VAL 47 H -0.13 0.68 0.37 -0.55 8.24 8.61 1o6jB1 VAL 47 HA -0.00 0.20 1.10 -0.75 4.13 4.67 1o6jB1 VAL 47 HB -0.05 0.01 0.10 -0.04 2.12 2.14 1o6jB1 VAL 47 HG13 -0.35 -0.02 -0.30 -0.04 0.97 0.25 1o6jB1 VAL 47 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.72 1o6jB1 PHE 48 H 0.06 0.60 0.27 -0.55 8.34 8.72 1o6jB1 PHE 48 HA 0.01 0.33 0.95 -0.75 4.62 5.15 1o6jB1 PHE 48 HB2 -0.17 0.04 0.19 -0.04 3.15 3.16 1o6jB1 PHE 48 HB3 -0.16 -0.04 -0.12 -0.04 3.06 2.70 1o6jB1 PHE 48 HD2 -0.17 0.06 -0.29 -0.04 7.28 6.84 1o6jB1 PHE 48 HE2 -0.12 0.00 -0.13 -0.04 7.38 7.09 1o6jB1 PHE 48 HZ 0.03 0.02 -0.10 -0.04 7.32 7.24 1o6jB1 PHE 49 H 0.27 0.61 0.28 -0.55 8.34 8.95 1o6jB1 PHE 49 HA -0.09 0.17 0.81 -0.75 4.62 4.75 1o6jB1 PHE 49 HB2 -0.31 0.01 0.23 -0.04 3.15 3.04 1o6jB1 PHE 49 HB3 -0.27 0.00 0.02 -0.04 3.06 2.78 1o6jB1 PHE 49 HD2 -0.04 0.05 -0.06 -0.04 7.28 7.19 1o6jB1 PHE 49 HE2 -0.05 0.01 -0.11 -0.04 7.38 7.19 1o6jB1 PHE 49 HZ -0.09 0.02 -0.10 -0.04 7.32 7.12 1o6jB1 TYR 50 H -0.09 0.77 0.24 -0.55 8.29 8.65 1o6jB1 TYR 50 HA -0.05 0.21 0.93 -0.75 4.56 4.90 1o6jB1 TYR 50 HB2 -0.36 -0.01 -0.12 -0.04 3.06 2.53 1o6jB1 TYR 50 HB3 -0.30 -0.05 0.02 -0.04 2.98 2.61 1o6jB1 TYR 50 HD2 -0.08 0.07 -0.13 -0.04 7.15 6.97 1o6jB1 TYR 50 HE2 0.20 -0.01 -0.14 -0.04 6.85 6.86 1o6jB1 PHE 51 H 0.21 0.87 0.34 -0.55 8.34 9.21 1o6jB1 PHE 51 HA -0.23 0.29 0.82 -0.75 4.62 4.76 1o6jB1 PHE 51 HB2 -0.34 -0.06 0.28 -0.04 3.15 2.98 1o6jB1 PHE 51 HB3 -0.70 -0.00 0.04 -0.04 3.06 2.36 1o6jB1 PHE 51 HD2 -0.05 0.09 -0.08 -0.04 7.28 7.19 1o6jB1 PHE 51 HE2 -0.07 0.01 -0.15 -0.04 7.38 7.14 1o6jB1 PHE 51 HZ 0.13 0.06 -0.19 -0.04 7.32 7.28 1o6jB1 SER 52 H -0.28 0.45 0.27 -0.55 8.46 8.36 1o6jB1 SER 52 HA -0.43 0.09 0.65 -0.75 4.49 4.04 1o6jB1 SER 52 HB2 -1.32 0.04 -0.44 -0.04 3.95 2.19 1o6jB1 SER 52 HB3 -0.17 -0.00 -0.16 -0.04 3.93 3.56 1o6jB1 ALA 53 H -0.41 0.36 0.16 -0.55 8.40 7.96 1o6jB1 ALA 53 HA -0.43 0.05 0.45 -0.75 4.34 3.65 1o6jB1 ALA 53 HB3 -1.01 0.01 -0.23 -0.04 1.41 0.14 1o6jB1 SER 54 H -0.64 0.11 0.09 -0.55 8.46 7.47 1o6jB1 SER 54 HA -0.73 0.18 0.31 -0.75 4.49 3.48 1o6jB1 SER 54 HB2 -0.10 0.09 0.05 -0.04 3.95 3.95 1o6jB1 SER 54 HB3 -0.36 0.04 0.08 -0.04 3.93 3.65 1o6jB1 TRP 55 H -0.48 -0.02 -0.34 -0.55 7.97 6.59 1o6jB1 TRP 55 HA -0.03 0.22 0.67 -0.75 4.62 4.72 1o6jB1 TRP 55 HB2 0.02 0.07 0.15 -0.04 3.23 3.43 1o6jB1 TRP 55 HB3 0.00 -0.03 0.05 -0.04 3.23 3.21 1o6jB1 TRP 55 HD1 0.02 -0.16 0.02 -0.04 7.22 7.07 1o6jB1 TRP 55 HE1 0.14 0.32 0.03 -0.04 10.20 10.65 1o6jB1 TRP 55 HE3 0.06 0.02 -0.21 -0.04 7.59 7.42 1o6jB1 TRP 55 HZ2 0.33 0.13 -0.03 -0.04 7.44 7.83 1o6jB1 TRP 55 HZ3 0.15 0.02 -0.06 -0.04 7.13 7.20 1o6jB1 TRP 55 HH2 0.49 0.04 -0.07 -0.04 7.19 7.61 1o6jB1 CYS 56 H -0.22 0.32 -0.60 -0.55 8.50 7.44 1o6jB1 CYS 56 HA 0.11 0.30 0.92 -0.75 4.58 5.16 1o6jB1 CYS 56 HB2 -0.56 0.01 -0.15 -0.04 2.97 2.22 1o6jB1 CYS 56 HB3 -0.36 0.04 0.12 -0.04 2.97 2.73 1o6jB1 PRO 57 HA 0.05 0.06 0.40 -0.51 4.44 4.44 1o6jB1 PRO 57 HB2 0.05 0.06 0.10 -0.04 2.28 2.45 1o6jB1 PRO 57 HB3 0.05 0.03 0.06 -0.04 2.02 2.12 1o6jB1 PRO 57 HG2 0.08 0.05 0.09 -0.04 2.03 2.21 1o6jB1 PRO 57 HG3 0.08 0.04 0.04 -0.04 2.03 2.14 1o6jB1 PRO 57 HD2 0.10 0.11 0.25 -0.04 3.68 4.11 1o6jB1 PRO 57 HD3 0.15 0.41 0.30 -0.04 3.65 4.47 1o6jB1 PRO 58 HA 0.05 0.08 0.48 -0.51 4.44 4.54 1o6jB1 PRO 58 HB2 -0.00 0.08 0.11 -0.04 2.28 2.43 1o6jB1 PRO 58 HB3 0.00 0.06 0.12 -0.04 2.02 2.15 1o6jB1 PRO 58 HG2 0.02 0.14 0.11 -0.04 2.03 2.26 1o6jB1 PRO 58 HG3 0.02 0.04 0.08 -0.04 2.03 2.14 1o6jB1 PRO 58 HD2 0.03 0.04 -0.02 -0.04 3.68 3.69 1o6jB1 PRO 58 HD3 0.05 0.13 0.18 -0.04 3.65 3.97 1o6jB1 CYS 59 H 0.01 0.15 -0.38 -0.55 8.50 7.73 1o6jB1 CYS 59 HA 0.21 0.02 0.42 -0.75 4.58 4.48 1o6jB1 CYS 59 HB2 -0.04 0.24 0.17 -0.04 2.97 3.30 1o6jB1 CYS 59 HB3 0.11 -0.05 0.03 -0.04 2.97 3.02 1o6jB1 ARG 60 H 0.06 0.49 -0.04 -0.55 8.46 8.42 1o6jB1 ARG 60 HA 0.13 -0.01 0.35 -0.75 4.34 4.07 1o6jB1 ARG 60 HB2 0.06 0.02 0.08 -0.04 1.90 2.01 1o6jB1 ARG 60 HB3 0.06 0.08 0.12 -0.04 1.80 2.03 1o6jB1 ARG 60 HG2 0.06 0.02 -0.06 -0.04 1.67 1.65 1o6jB1 ARG 60 HG3 0.08 0.00 0.05 -0.04 1.67 1.76 1o6jB1 ARG 60 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.19 1o6jB1 ARG 60 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 1o6jB1 ALA 61 H 0.09 0.42 -0.31 -0.55 8.40 8.06 1o6jB1 ALA 61 HA 0.06 0.08 0.64 -0.75 4.34 4.37 1o6jB1 ALA 61 HB3 0.07 -0.01 0.08 -0.04 1.41 1.52 1o6jB1 PHE 62 H 0.23 0.38 -0.13 -0.55 8.34 8.28 1o6jB1 PHE 62 HA 0.00 0.10 0.64 -0.75 4.62 4.61 1o6jB1 PHE 62 HB2 0.00 0.02 0.06 -0.04 3.15 3.19 1o6jB1 PHE 62 HB3 0.07 0.02 0.18 -0.04 3.06 3.29 1o6jB1 PHE 62 HD2 -0.00 0.01 -0.03 -0.04 7.28 7.22 1o6jB1 PHE 62 HE2 -0.34 0.01 -0.09 -0.04 7.38 6.91 1o6jB1 PHE 62 HZ -0.35 0.01 -0.13 -0.04 7.32 6.81 1o6jB1 THR 63 H 0.17 0.72 0.10 -0.55 8.28 8.71 1o6jB1 THR 63 HA -0.09 -0.08 0.21 -0.75 4.39 3.67 1o6jB1 THR 63 HB 0.12 0.15 0.06 -0.04 4.32 4.61 1o6jB1 THR 63 HG23 0.13 -0.01 -0.17 -0.04 1.22 1.13 1o6jB1 PRO 64 HA -0.05 0.05 0.62 -0.51 4.44 4.56 1o6jB1 PRO 64 HB2 -0.02 0.02 -0.07 -0.04 2.28 2.17 1o6jB1 PRO 64 HB3 -0.02 0.02 0.08 -0.04 2.02 2.05 1o6jB1 PRO 64 HG2 0.00 0.13 -0.07 -0.04 2.03 2.04 1o6jB1 PRO 64 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 1o6jB1 PRO 64 HD2 0.03 0.04 -0.61 -0.04 3.68 3.11 1o6jB1 PRO 64 HD3 0.02 0.12 0.03 -0.04 3.65 3.79 1o6jB1 GLN 65 H -0.12 0.43 -0.23 -0.55 8.47 8.00 1o6jB1 GLN 65 HA -0.02 0.06 0.62 -0.75 4.36 4.26 1o6jB1 GLN 65 HB2 -0.23 0.12 0.18 -0.04 2.15 2.18 1o6jB1 GLN 65 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.96 1o6jB1 GLN 65 HG2 0.02 -0.04 0.05 -0.04 2.40 2.38 1o6jB1 GLN 65 HG3 -0.00 0.07 0.09 -0.04 2.39 2.51 1o6jB1 GLN 65 HE21 0.06 -0.04 0.01 -0.04 6.97 6.96 1o6jB1 GLN 65 HE22 0.04 -0.02 0.03 -0.04 7.69 7.70 1o6jB1 LEU 66 H -0.52 0.49 -0.06 -0.55 8.37 7.73 1o6jB1 LEU 66 HA -0.21 0.04 0.26 -0.75 4.35 3.69 1o6jB1 LEU 66 HB2 -1.27 0.00 -0.05 -0.04 1.64 0.28 1o6jB1 LEU 66 HB3 -0.35 0.10 0.00 -0.04 1.64 1.35 1o6jB1 LEU 66 HG -0.29 -0.02 -0.19 -0.04 1.64 1.11 1o6jB1 LEU 66 HD13 -0.43 -0.00 -0.10 -0.04 0.93 0.35 1o6jB1 LEU 66 HD23 -1.12 -0.01 -0.14 -0.04 0.89 -0.42 1o6jB1 ILE 67 H 0.02 0.57 -0.23 -0.55 8.25 8.06 1o6jB1 ILE 67 HA 0.25 -0.02 0.53 -0.75 4.18 4.18 1o6jB1 ILE 67 HB -0.04 0.10 0.22 -0.04 1.89 2.13 1o6jB1 ILE 67 HG12 -0.65 -0.10 0.09 -0.04 1.49 0.78 1o6jB1 ILE 67 HG13 -0.06 0.15 0.06 -0.04 1.21 1.32 1o6jB1 ILE 67 HG23 -0.10 -0.01 -0.06 -0.04 0.93 0.72 1o6jB1 ILE 67 HD13 -0.27 -0.01 -0.00 -0.04 0.88 0.55 1o6jB1 ASP 68 H 0.04 0.47 -0.25 -0.55 8.40 8.12 1o6jB1 ASP 68 HA 0.01 0.00 0.33 -0.75 4.63 4.22 1o6jB1 ASP 68 HB2 0.04 0.14 0.16 -0.04 2.71 3.01 1o6jB1 ASP 68 HB3 -0.01 -0.04 -0.00 -0.04 2.70 2.61 1o6jB1 PHE 69 H 0.22 0.58 -0.13 -0.55 8.34 8.45 1o6jB1 PHE 69 HA -0.06 0.10 0.42 -0.75 4.62 4.32 1o6jB1 PHE 69 HB2 0.03 0.11 0.06 -0.04 3.15 3.32 1o6jB1 PHE 69 HB3 0.06 0.01 0.06 -0.04 3.06 3.15 1o6jB1 PHE 69 HD2 0.25 0.04 -0.26 -0.04 7.28 7.27 1o6jB1 PHE 69 HE2 0.33 0.05 -0.17 -0.04 7.38 7.55 1o6jB1 PHE 69 HZ 0.39 -0.06 -0.12 -0.04 7.32 7.49 1o6jB1 TYR 70 H 0.45 0.57 -0.26 -0.55 8.29 8.50 1o6jB1 TYR 70 HA 0.49 -0.01 0.37 -0.75 4.56 4.66 1o6jB1 TYR 70 HB2 0.50 0.03 0.09 -0.04 3.06 3.64 1o6jB1 TYR 70 HB3 0.31 0.12 0.22 -0.04 2.98 3.59 1o6jB1 TYR 70 HD2 0.35 0.04 -0.08 -0.04 7.15 7.41 1o6jB1 TYR 70 HE2 0.20 -0.03 -0.05 -0.04 6.85 6.93 1o6jB1 LYS 71 H 0.18 0.63 -0.02 -0.55 8.42 8.65 1o6jB1 LYS 71 HA -0.14 -0.02 0.44 -0.75 4.32 3.85 1o6jB1 LYS 71 HB2 -0.02 0.14 0.14 -0.04 1.87 2.09 1o6jB1 LYS 71 HB3 -0.05 -0.06 0.11 -0.04 1.79 1.74 1o6jB1 LYS 71 HG2 0.07 -0.06 0.06 -0.04 1.46 1.48 1o6jB1 LYS 71 HG3 0.16 0.11 0.13 -0.04 1.46 1.81 1o6jB1 LYS 71 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1o6jB1 LYS 71 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 1o6jB1 LYS 71 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1o6jB1 LYS 71 HE3 -0.06 -0.00 0.02 -0.04 2.99 2.91 1o6jB1 ALA 72 H -0.26 0.29 -0.59 -0.55 8.40 7.30 1o6jB1 ALA 72 HA -0.25 0.11 0.84 -0.75 4.34 4.29 1o6jB1 ALA 72 HB3 -0.59 0.01 0.07 -0.04 1.41 0.85 1o6jB1 HIS 73 H -0.36 0.35 0.01 -0.55 8.41 7.86 1o6jB1 HIS 73 HA -0.30 0.14 0.99 -0.75 4.63 4.71 1o6jB1 HIS 73 HB2 -0.34 0.06 -0.03 -0.04 3.26 2.90 1o6jB1 HIS 73 HB3 -0.35 -0.10 0.14 -0.04 3.20 2.85 1o6jB1 HIS 73 HD2 -1.93 -0.07 -0.15 -0.04 6.97 4.78 1o6jB1 HIS 73 HE1 -0.16 -0.10 0.04 -0.04 7.75 7.49 1o6jB1 ALA 74 H -0.47 0.54 0.16 -0.55 8.40 8.08 1o6jB1 ALA 74 HA -1.88 0.03 0.33 -0.75 4.34 2.07 1o6jB1 ALA 74 HB3 -0.75 0.02 0.13 -0.04 1.41 0.78 1o6jB1 GLU 75 H -0.33 0.09 -0.18 -0.55 8.60 7.63 1o6jB1 GLU 75 HA -0.18 0.14 0.56 -0.75 4.29 4.06 1o6jB1 GLU 75 HB2 -0.18 0.01 0.08 -0.04 2.09 1.96 1o6jB1 GLU 75 HB3 -0.12 0.03 -0.03 -0.04 1.99 1.83 1o6jB1 GLU 75 HG2 -0.09 0.02 0.02 -0.04 2.34 2.25 1o6jB1 GLU 75 HG3 -0.13 0.00 0.00 -0.04 2.34 2.18 1o6jB1 LYS 76 H -0.16 0.09 -0.09 -0.55 8.42 7.71 1o6jB1 LYS 76 HA -0.08 0.07 0.42 -0.75 4.32 3.98 1o6jB1 LYS 76 HB2 -0.08 -0.03 0.12 -0.04 1.87 1.84 1o6jB1 LYS 76 HB3 -0.10 0.03 0.16 -0.04 1.79 1.84 1o6jB1 LYS 76 HG2 -0.07 0.00 0.00 -0.04 1.46 1.35 1o6jB1 LYS 76 HG3 -0.09 0.07 -0.32 -0.04 1.46 1.07 1o6jB1 LYS 76 HD2 -0.05 0.03 0.13 -0.04 1.69 1.75 1o6jB1 LYS 76 HD3 -0.05 -0.05 0.04 -0.04 1.68 1.58 1o6jB1 LYS 76 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 1o6jB1 LYS 76 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.91 1o6jB1 LYS 77 H -0.22 0.43 -0.09 -0.55 8.42 7.99 1o6jB1 LYS 77 HA -0.02 0.09 0.58 -0.75 4.32 4.21 1o6jB1 LYS 77 HB2 -0.34 0.19 0.01 -0.04 1.87 1.70 1o6jB1 LYS 77 HB3 -0.35 -0.07 0.07 -0.04 1.79 1.39 1o6jB1 LYS 77 HG2 -0.26 -0.08 0.03 -0.04 1.46 1.11 1o6jB1 LYS 77 HG3 -0.52 -0.03 0.03 -0.04 1.46 0.90 1o6jB1 LYS 77 HD2 0.02 -0.03 0.01 -0.04 1.69 1.64 1o6jB1 LYS 77 HD3 -0.06 0.02 -0.04 -0.04 1.68 1.55 1o6jB1 LYS 77 HE2 -0.22 -0.05 0.00 -0.04 2.99 2.68 1o6jB1 LYS 77 HE3 -0.28 -0.01 0.10 -0.04 2.99 2.76 1o6jB1 ASN 78 H -0.16 0.05 -1.03 -0.55 8.53 6.83 1o6jB1 ASN 78 HA -0.10 0.18 0.45 -0.75 4.76 4.53 1o6jB1 ASN 78 HB2 -0.01 0.06 -0.13 -0.04 2.88 2.76 1o6jB1 ASN 78 HB3 0.06 0.02 0.02 -0.04 2.79 2.84 1o6jB1 ASN 78 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.90 1o6jB1 ASN 78 HD22 -0.04 0.11 0.09 -0.04 7.74 7.86 1o6jB1 PHE 79 H -0.28 0.64 0.32 -0.55 8.34 8.47 1o6jB1 PHE 79 HA 0.11 0.09 0.75 -0.75 4.62 4.81 1o6jB1 PHE 79 HB2 0.32 -0.01 0.11 -0.04 3.15 3.52 1o6jB1 PHE 79 HB3 0.37 0.09 -0.11 -0.04 3.06 3.37 1o6jB1 PHE 79 HD2 0.21 0.06 -0.47 -0.04 7.28 7.03 1o6jB1 PHE 79 HE2 0.15 -0.03 -0.21 -0.04 7.38 7.25 1o6jB1 PHE 79 HZ 0.44 0.06 -0.30 -0.04 7.32 7.48 1o6jB1 GLU 80 H 0.41 0.61 0.41 -0.55 8.60 9.48 1o6jB1 GLU 80 HA 0.48 0.14 0.80 -0.75 4.29 4.96 1o6jB1 GLU 80 HB2 0.17 0.08 -0.12 -0.04 2.09 2.17 1o6jB1 GLU 80 HB3 0.14 0.00 0.03 -0.04 1.99 2.11 1o6jB1 GLU 80 HG2 0.11 -0.00 -0.06 -0.04 2.34 2.35 1o6jB1 GLU 80 HG3 0.14 -0.01 -0.10 -0.04 2.34 2.33 1o6jB1 VAL 81 H 0.33 0.21 0.22 -0.55 8.24 8.45 1o6jB1 VAL 81 HA -0.03 0.22 1.06 -0.75 4.13 4.63 1o6jB1 VAL 81 HB -0.42 -0.07 0.09 -0.04 2.12 1.67 1o6jB1 VAL 81 HG13 -1.28 0.00 -0.19 -0.04 0.97 -0.55 1o6jB1 VAL 81 HG23 0.02 0.01 -0.21 -0.04 0.95 0.73 1o6jB1 MET 82 H -0.25 0.84 0.34 -0.55 8.47 8.86 1o6jB1 MET 82 HA -0.03 0.23 0.95 -0.75 4.52 4.91 1o6jB1 MET 82 HB2 -0.16 -0.01 -0.21 -0.04 2.15 1.73 1o6jB1 MET 82 HB3 -0.33 -0.01 -0.02 -0.04 2.03 1.63 1o6jB1 MET 82 HG2 0.00 0.08 -0.34 -0.04 2.63 2.34 1o6jB1 MET 82 HG3 0.01 -0.06 -0.30 -0.04 2.56 2.16 1o6jB1 MET 82 HE3 -0.11 0.01 -0.18 -0.04 2.10 1.78 1o6jB1 LEU 83 H 0.08 0.80 0.28 -0.55 8.37 8.98 1o6jB1 LEU 83 HA -0.01 0.16 0.59 -0.75 4.35 4.33 1o6jB1 LEU 83 HB2 0.31 0.16 0.14 -0.04 1.64 2.21 1o6jB1 LEU 83 HB3 0.06 -0.12 0.14 -0.04 1.64 1.68 1o6jB1 LEU 83 HG 0.27 0.03 -0.09 -0.04 1.64 1.80 1o6jB1 LEU 83 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.81 1o6jB1 LEU 83 HD23 0.05 -0.01 -0.21 -0.04 0.89 0.69 1o6jB1 ILE 84 H -0.19 0.80 0.34 -0.55 8.25 8.66 1o6jB1 ILE 84 HA 0.05 0.11 0.93 -0.75 4.18 4.52 1o6jB1 ILE 84 HB -0.90 -0.03 0.12 -0.04 1.89 1.04 1o6jB1 ILE 84 HG12 -0.27 0.05 -0.22 -0.04 1.49 1.01 1o6jB1 ILE 84 HG13 -0.50 0.02 -0.11 -0.04 1.21 0.57 1o6jB1 ILE 84 HG23 0.08 0.01 -0.07 -0.04 0.93 0.91 1o6jB1 ILE 84 HD13 0.18 0.03 -0.16 -0.04 0.88 0.89 1o6jB1 SER 85 H 0.25 0.21 0.06 -0.55 8.46 8.43 1o6jB1 SER 85 HA 0.23 0.23 0.67 -0.75 4.49 4.86 1o6jB1 SER 85 HB2 0.56 0.03 0.01 -0.04 3.95 4.51 1o6jB1 SER 85 HB3 0.59 0.08 0.12 -0.04 3.93 4.68 1o6jB1 TRP 86 H 0.31 0.61 0.33 -0.55 7.97 8.68 1o6jB1 TRP 86 HA 0.23 0.21 0.66 -0.75 4.62 4.96 1o6jB1 TRP 86 HB2 -0.07 -0.03 -0.09 -0.04 3.23 3.00 1o6jB1 TRP 86 HB3 0.35 -0.03 0.08 -0.04 3.23 3.59 1o6jB1 TRP 86 HD1 0.21 0.01 -0.43 -0.04 7.22 6.96 1o6jB1 TRP 86 HE1 0.27 0.05 -0.12 -0.04 10.20 10.36 1o6jB1 TRP 86 HE3 0.36 -0.07 -0.12 -0.04 7.59 7.72 1o6jB1 TRP 86 HZ2 0.03 0.16 -0.15 -0.04 7.44 7.44 1o6jB1 TRP 86 HZ3 0.25 -0.01 -0.14 -0.04 7.13 7.19 1o6jB1 TRP 86 HH2 0.07 0.08 -0.44 -0.04 7.19 6.85 1o6jB1 ASP 87 H 0.44 0.03 -0.26 -0.55 8.40 8.06 1o6jB1 ASP 87 HA 0.44 -0.02 0.50 -0.75 4.63 4.81 1o6jB1 ASP 87 HB2 0.40 0.09 0.02 -0.04 2.71 3.18 1o6jB1 ASP 87 HB3 0.20 -0.13 0.10 -0.04 2.70 2.83 1o6jB1 GLU 88 H 0.33 0.04 0.18 -0.55 8.60 8.59 1o6jB1 GLU 88 HA 0.26 0.35 0.88 -0.75 4.29 5.02 1o6jB1 GLU 88 HB2 0.07 0.02 0.17 -0.04 2.09 2.31 1o6jB1 GLU 88 HB3 0.07 0.10 0.07 -0.04 1.99 2.19 1o6jB1 GLU 88 HG2 0.21 -0.12 0.14 -0.04 2.34 2.53 1o6jB1 GLU 88 HG3 0.09 -0.04 -0.02 -0.04 2.34 2.33 1o6jB1 SER 89 H 0.08 0.12 -0.07 -0.55 8.46 8.05 1o6jB1 SER 89 HA 0.10 0.27 0.75 -0.75 4.49 4.86 1o6jB1 SER 89 HB2 0.02 0.04 0.11 -0.04 3.95 4.07 1o6jB1 SER 89 HB3 0.05 0.18 -0.31 -0.04 3.93 3.81 1o6jB1 ALA 90 H -0.11 0.28 0.15 -0.55 8.40 8.17 1o6jB1 ALA 90 HA -0.91 0.10 0.43 -0.75 4.34 3.20 1o6jB1 ALA 90 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 1o6jB1 GLU 91 H -0.05 0.09 -0.12 -0.55 8.60 7.97 1o6jB1 GLU 91 HA 0.01 0.14 0.40 -0.75 4.29 4.09 1o6jB1 GLU 91 HB2 0.01 -0.04 0.04 -0.04 2.09 2.06 1o6jB1 GLU 91 HB3 0.02 0.09 0.02 -0.04 1.99 2.08 1o6jB1 GLU 91 HG2 0.01 -0.10 0.07 -0.04 2.34 2.28 1o6jB1 GLU 91 HG3 0.01 0.08 0.02 -0.04 2.34 2.41 1o6jB1 ASP 92 H -0.02 0.02 -0.25 -0.55 8.40 7.60 1o6jB1 ASP 92 HA 0.04 0.12 0.39 -0.75 4.63 4.43 1o6jB1 ASP 92 HB2 0.05 -0.01 0.15 -0.04 2.71 2.85 1o6jB1 ASP 92 HB3 0.07 -0.02 0.04 -0.04 2.70 2.75 1o6jB1 PHE 93 H -0.05 0.51 -0.20 -0.55 8.34 8.04 1o6jB1 PHE 93 HA 0.12 -0.04 0.32 -0.75 4.62 4.27 1o6jB1 PHE 93 HB2 -0.34 -0.00 0.07 -0.04 3.15 2.83 1o6jB1 PHE 93 HB3 -0.41 0.05 0.18 -0.04 3.06 2.84 1o6jB1 PHE 93 HD2 0.20 -0.00 -0.09 -0.04 7.28 7.35 1o6jB1 PHE 93 HE2 0.11 0.05 -0.06 -0.04 7.38 7.44 1o6jB1 PHE 93 HZ -0.23 0.07 -0.14 -0.04 7.32 6.98 1o6jB1 LYS 94 H 0.15 0.61 -0.10 -0.55 8.42 8.52 1o6jB1 LYS 94 HA 0.15 0.00 0.35 -0.75 4.32 4.07 1o6jB1 LYS 94 HB2 0.13 0.02 0.16 -0.04 1.87 2.13 1o6jB1 LYS 94 HB3 0.06 0.09 0.20 -0.04 1.79 2.10 1o6jB1 LYS 94 HG2 0.04 0.03 -0.20 -0.04 1.46 1.28 1o6jB1 LYS 94 HG3 0.09 -0.01 0.01 -0.04 1.46 1.52 1o6jB1 LYS 94 HD2 0.06 -0.04 -0.00 -0.04 1.69 1.67 1o6jB1 LYS 94 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.66 1o6jB1 LYS 94 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 1o6jB1 LYS 94 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 1o6jB1 ASP 95 H 0.03 0.45 -0.08 -0.55 8.40 8.25 1o6jB1 ASP 95 HA -0.02 0.06 0.38 -0.75 4.63 4.30 1o6jB1 ASP 95 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 1o6jB1 ASP 95 HB3 0.02 0.00 0.04 -0.04 2.70 2.72 1o6jB1 TYR 96 H 0.10 0.56 -0.15 -0.55 8.29 8.24 1o6jB1 TYR 96 HA -0.06 0.05 0.43 -0.75 4.56 4.22 1o6jB1 TYR 96 HB2 -0.03 -0.05 0.09 -0.04 3.06 3.03 1o6jB1 TYR 96 HB3 -0.11 0.04 0.13 -0.04 2.98 3.00 1o6jB1 TYR 96 HD2 -0.04 0.03 -0.08 -0.04 7.15 7.02 1o6jB1 TYR 96 HE2 -0.04 0.03 -0.26 -0.04 6.85 6.54 1o6jB1 TYR 97 H -0.20 0.76 0.01 -0.55 8.29 8.31 1o6jB1 TYR 97 HA -0.44 0.01 0.29 -0.75 4.56 3.67 1o6jB1 TYR 97 HB2 -0.94 -0.11 0.02 -0.04 3.06 2.00 1o6jB1 TYR 97 HB3 -0.59 0.07 0.05 -0.04 2.98 2.46 1o6jB1 TYR 97 HD2 -0.08 -0.03 -0.08 -0.04 7.15 6.92 1o6jB1 TYR 97 HE2 0.06 0.05 -0.24 -0.04 6.85 6.68 1o6jB1 ALA 98 H -0.18 0.42 -0.24 -0.55 8.40 7.85 1o6jB1 ALA 98 HA -0.38 -0.01 0.31 -0.75 4.34 3.51 1o6jB1 ALA 98 HB3 -0.12 0.02 0.07 -0.04 1.41 1.34 1o6jB1 LYS 99 H -0.28 0.27 -0.60 -0.55 8.42 7.26 1o6jB1 LYS 99 HA -0.23 0.10 0.60 -0.75 4.32 4.04 1o6jB1 LYS 99 HB2 -0.23 0.09 -0.01 -0.04 1.87 1.68 1o6jB1 LYS 99 HB3 -0.17 -0.07 0.10 -0.04 1.79 1.61 1o6jB1 LYS 99 HG2 -0.11 -0.05 -0.03 -0.04 1.46 1.23 1o6jB1 LYS 99 HG3 -0.12 0.17 0.02 -0.04 1.46 1.49 1o6jB1 LYS 99 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.65 1o6jB1 LYS 99 HD3 -0.05 -0.04 0.00 -0.04 1.68 1.55 1o6jB1 LYS 99 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.87 1o6jB1 LYS 99 HE3 -0.01 0.07 -0.03 -0.04 2.99 2.98 1o6jB1 MET 100 H -0.54 0.65 -0.21 -0.55 8.47 7.82 1o6jB1 MET 100 HA -0.78 0.11 0.77 -0.75 4.52 3.88 1o6jB1 MET 100 HB2 -0.48 0.12 0.04 -0.04 2.15 1.79 1o6jB1 MET 100 HB3 -1.62 -0.13 -0.05 -0.04 2.03 0.19 1o6jB1 MET 100 HG2 -0.37 -0.04 -0.07 -0.04 2.63 2.12 1o6jB1 MET 100 HG3 -0.41 0.03 -0.16 -0.04 2.56 1.97 1o6jB1 MET 100 HE3 -0.32 -0.02 -0.16 -0.04 2.10 1.57 1o6jB1 PRO 101 HA -0.33 0.17 0.66 -0.51 4.44 4.43 1o6jB1 PRO 101 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 1o6jB1 PRO 101 HB3 -0.22 0.04 0.06 -0.04 2.02 1.86 1o6jB1 PRO 101 HG2 -0.95 -0.06 0.11 -0.04 2.03 1.09 1o6jB1 PRO 101 HG3 -0.37 0.06 0.10 -0.04 2.03 1.78 1o6jB1 PRO 101 HD2 -2.13 0.03 0.22 -0.04 3.68 1.76 1o6jB1 PRO 101 HD3 -0.75 0.23 0.20 -0.04 3.65 3.29 1o6jB1 TRP 102 H -1.22 0.02 -0.02 -0.55 7.97 6.21 1o6jB1 TRP 102 HA -0.04 0.11 0.54 -0.75 4.62 4.48 1o6jB1 TRP 102 HB2 -0.11 0.21 0.39 -0.04 3.23 3.68 1o6jB1 TRP 102 HB3 -0.85 -0.05 0.15 -0.04 3.23 2.43 1o6jB1 TRP 102 HD1 0.09 0.29 -0.24 -0.04 7.22 7.32 1o6jB1 TRP 102 HE1 0.06 -0.04 -0.12 -0.04 10.20 10.06 1o6jB1 TRP 102 HE3 -1.09 0.01 -0.01 -0.04 7.59 6.46 1o6jB1 TRP 102 HZ2 0.02 -0.03 -0.10 -0.04 7.44 7.30 1o6jB1 TRP 102 HZ3 -0.18 0.10 -0.34 -0.04 7.13 6.68 1o6jB1 TRP 102 HH2 -0.25 0.03 -0.11 -0.04 7.19 6.82 1o6jB1 LEU 103 H 0.37 0.50 0.35 -0.55 8.37 9.05 1o6jB1 LEU 103 HA 0.27 0.29 0.76 -0.75 4.35 4.92 1o6jB1 LEU 103 HB2 0.11 0.04 0.13 -0.04 1.64 1.88 1o6jB1 LEU 103 HB3 0.07 -0.07 0.07 -0.04 1.64 1.68 1o6jB1 LEU 103 HG 0.10 0.18 0.03 -0.04 1.64 1.90 1o6jB1 LEU 103 HD13 0.18 -0.00 -0.07 -0.04 0.93 1.00 1o6jB1 LEU 103 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.78 1o6jB1 ALA 104 H 0.04 0.40 0.20 -0.55 8.40 8.49 1o6jB1 ALA 104 HA 0.00 0.10 0.70 -0.75 4.34 4.39 1o6jB1 ALA 104 HB3 -0.55 0.03 -0.12 -0.04 1.41 0.73 1o6jB1 LEU 105 H 0.09 0.56 0.21 -0.55 8.37 8.68 1o6jB1 LEU 105 HA 0.10 0.10 0.67 -0.75 4.35 4.47 1o6jB1 LEU 105 HB2 0.23 0.03 0.09 -0.04 1.64 1.95 1o6jB1 LEU 105 HB3 0.13 -0.06 0.21 -0.04 1.64 1.88 1o6jB1 LEU 105 HG 0.10 0.12 -0.18 -0.04 1.64 1.64 1o6jB1 LEU 105 HD13 0.32 0.00 0.00 -0.04 0.93 1.22 1o6jB1 LEU 105 HD23 0.20 -0.03 -0.10 -0.04 0.89 0.91 1o6jB1 PRO 106 HA -0.08 -0.00 0.38 -0.51 4.44 4.23 1o6jB1 PRO 106 HB2 -0.02 -0.12 0.03 -0.04 2.28 2.13 1o6jB1 PRO 106 HB3 0.02 0.08 0.13 -0.04 2.02 2.20 1o6jB1 PRO 106 HG2 0.03 -0.04 0.14 -0.04 2.03 2.12 1o6jB1 PRO 106 HG3 0.03 0.20 0.17 -0.04 2.03 2.38 1o6jB1 PRO 106 HD2 0.06 0.09 0.34 -0.04 3.68 4.13 1o6jB1 PRO 106 HD3 0.03 0.11 0.38 -0.04 3.65 4.13 1o6jB1 PHE 107 H -0.53 0.13 0.16 -0.55 8.34 7.55 1o6jB1 PHE 107 HA -0.45 0.17 0.33 -0.75 4.62 3.91 1o6jB1 PHE 107 HB2 -1.85 0.02 0.10 -0.04 3.15 1.38 1o6jB1 PHE 107 HB3 -0.44 -0.05 0.07 -0.04 3.06 2.60 1o6jB1 PHE 107 HD2 -0.07 0.01 -0.13 -0.04 7.28 7.04 1o6jB1 PHE 107 HE2 0.09 0.06 -0.20 -0.04 7.38 7.29 1o6jB1 PHE 107 HZ 0.08 0.09 -0.44 -0.04 7.32 7.00 1o6jB1 GLU 108 H -0.05 0.06 -0.18 -0.55 8.60 7.89 1o6jB1 GLU 108 HA -0.10 0.04 0.36 -0.75 4.29 3.83 1o6jB1 GLU 108 HB2 -0.03 0.07 -0.05 -0.04 2.09 2.05 1o6jB1 GLU 108 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 1o6jB1 GLU 108 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.27 1o6jB1 GLU 108 HG3 0.02 0.07 0.02 -0.04 2.34 2.41 1o6jB1 ASP 109 H -0.12 0.39 -0.61 -0.55 8.40 7.51 1o6jB1 ASP 109 HA -0.09 0.08 0.64 -0.75 4.63 4.51 1o6jB1 ASP 109 HB2 0.01 0.02 0.02 -0.04 2.71 2.72 1o6jB1 ASP 109 HB3 0.01 0.17 0.12 -0.04 2.70 2.96 1o6jB1 ARG 110 H -0.20 0.45 -0.12 -0.55 8.46 8.05 1o6jB1 ARG 110 HA -0.18 0.12 0.39 -0.75 4.34 3.92 1o6jB1 ARG 110 HB2 -0.16 -0.03 0.13 -0.04 1.90 1.80 1o6jB1 ARG 110 HB3 -0.14 0.01 0.01 -0.04 1.80 1.64 1o6jB1 ARG 110 HG2 -0.38 0.09 0.03 -0.04 1.67 1.37 1o6jB1 ARG 110 HG3 -0.20 -0.03 0.02 -0.04 1.67 1.42 1o6jB1 ARG 110 HD2 -0.59 -0.07 -0.06 -0.04 3.22 2.46 1o6jB1 ARG 110 HD3 -0.24 -0.01 -0.00 -0.04 3.22 2.93 1o6jB1 LYS 111 H -0.18 0.14 -0.08 -0.55 8.42 7.74 1o6jB1 LYS 111 HA -0.09 0.09 0.42 -0.75 4.32 3.99 1o6jB1 LYS 111 HB2 -0.54 -0.02 0.09 -0.04 1.87 1.36 1o6jB1 LYS 111 HB3 -0.92 0.07 -0.03 -0.04 1.79 0.86 1o6jB1 LYS 111 HG2 -0.22 0.04 0.03 -0.04 1.46 1.27 1o6jB1 LYS 111 HG3 -0.19 -0.03 0.03 -0.04 1.46 1.23 1o6jB1 LYS 111 HD2 -0.18 0.01 0.02 -0.04 1.69 1.49 1o6jB1 LYS 111 HD3 -0.27 -0.01 0.04 -0.04 1.68 1.40 1o6jB1 LYS 111 HE2 -1.20 -0.00 -0.01 -0.04 2.99 1.73 1o6jB1 LYS 111 HE3 -0.41 0.02 -0.01 -0.04 2.99 2.55 1o6jB1 GLY 112 H -0.01 0.12 -0.46 -0.55 8.43 7.53 1o6jB1 GLY 112 HA2 0.36 0.05 0.34 -0.51 4.01 4.25 1o6jB1 GLY 112 HA3 0.22 0.08 0.26 -0.51 4.01 4.06 1o6jB1 MET 113 H 0.09 0.40 -0.08 -0.55 8.47 8.33 1o6jB1 MET 113 HA 0.25 0.04 0.44 -0.75 4.52 4.50 1o6jB1 MET 113 HB2 0.26 -0.06 0.00 -0.04 2.15 2.31 1o6jB1 MET 113 HB3 0.11 0.04 0.08 -0.04 2.03 2.22 1o6jB1 MET 113 HG2 0.08 0.07 0.02 -0.04 2.63 2.76 1o6jB1 MET 113 HG3 0.04 0.15 0.14 -0.04 2.56 2.86 1o6jB1 MET 113 HE3 -0.06 0.00 -0.04 -0.04 2.10 1.96 1o6jB1 GLU 114 H 0.11 0.58 -0.17 -0.55 8.60 8.58 1o6jB1 GLU 114 HA 0.13 0.05 0.58 -0.75 4.29 4.31 1o6jB1 GLU 114 HB2 0.08 0.10 0.10 -0.04 2.09 2.33 1o6jB1 GLU 114 HB3 0.05 -0.04 0.02 -0.04 1.99 1.99 1o6jB1 GLU 114 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1o6jB1 GLU 114 HG3 0.00 0.28 0.05 -0.04 2.34 2.63 1o6jB1 PHE 115 H 0.34 0.42 -0.18 -0.55 8.34 8.36 1o6jB1 PHE 115 HA 0.06 0.01 0.45 -0.75 4.62 4.38 1o6jB1 PHE 115 HB2 0.22 0.01 0.14 -0.04 3.15 3.48 1o6jB1 PHE 115 HB3 0.13 0.16 0.25 -0.04 3.06 3.56 1o6jB1 PHE 115 HD2 -0.01 0.04 -0.02 -0.04 7.28 7.25 1o6jB1 PHE 115 HE2 -0.16 0.05 0.02 -0.04 7.38 7.25 1o6jB1 PHE 115 HZ -0.17 0.02 0.01 -0.04 7.32 7.14 1o6jB1 LEU 116 H 0.33 0.61 -0.02 -0.55 8.37 8.74 1o6jB1 LEU 116 HA 0.08 0.05 0.34 -0.75 4.35 4.06 1o6jB1 LEU 116 HB2 0.37 0.03 0.16 -0.04 1.64 2.16 1o6jB1 LEU 116 HB3 0.49 -0.07 0.05 -0.04 1.64 2.07 1o6jB1 LEU 116 HG 0.28 0.12 0.15 -0.04 1.64 2.15 1o6jB1 LEU 116 HD13 0.23 -0.04 -0.04 -0.04 0.93 1.04 1o6jB1 LEU 116 HD23 0.07 0.02 0.05 -0.04 0.89 1.00 1o6jB1 THR 117 H 0.32 0.46 -0.33 -0.55 8.28 8.18 1o6jB1 THR 117 HA 0.14 -0.04 0.32 -0.75 4.39 4.05 1o6jB1 THR 117 HB 0.21 0.06 0.15 -0.04 4.32 4.69 1o6jB1 THR 117 HG23 0.29 -0.03 -0.11 -0.04 1.22 1.33 1o6jB1 THR 118 H 0.04 0.58 -0.11 -0.55 8.28 8.23 1o6jB1 THR 118 HA -0.03 0.02 0.58 -0.75 4.39 4.21 1o6jB1 THR 118 HB -0.15 0.13 0.22 -0.04 4.32 4.47 1o6jB1 THR 118 HG23 -0.09 -0.02 -0.03 -0.04 1.22 1.03 1o6jB1 GLY 119 H -0.23 0.63 -0.09 -0.55 8.43 8.19 1o6jB1 GLY 119 HA2 -0.35 -0.02 0.31 -0.51 4.01 3.43 1o6jB1 GLY 119 HA3 -0.48 0.04 0.31 -0.51 4.01 3.36 1o6jB1 PHE 120 H 0.03 0.64 -0.08 -0.55 8.34 8.38 1o6jB1 PHE 120 HA -0.10 0.10 0.69 -0.75 4.62 4.56 1o6jB1 PHE 120 HB2 -0.19 0.09 0.06 -0.04 3.15 3.06 1o6jB1 PHE 120 HB3 -0.17 -0.07 0.07 -0.04 3.06 2.85 1o6jB1 PHE 120 HD2 0.03 0.09 0.02 -0.04 7.28 7.38 1o6jB1 PHE 120 HE2 -0.36 -0.02 -0.07 -0.04 7.38 6.88 1o6jB1 PHE 120 HZ -0.36 -0.02 -0.10 -0.04 7.32 6.79 1o6jB1 ASP 121 H -0.06 0.33 -0.79 -0.55 8.40 7.34 1o6jB1 ASP 121 HA -0.03 0.04 0.37 -0.75 4.63 4.26 1o6jB1 ASP 121 HB2 -0.05 0.04 -0.15 -0.04 2.71 2.51 1o6jB1 ASP 121 HB3 -0.02 0.08 0.03 -0.04 2.70 2.74 1o6jB1 VAL 122 H -0.08 0.46 -0.08 -0.55 8.24 7.99 1o6jB1 VAL 122 HA -0.14 0.06 0.64 -0.75 4.13 3.93 1o6jB1 VAL 122 HB -0.09 -0.05 0.12 -0.04 2.12 2.06 1o6jB1 VAL 122 HG13 -0.44 -0.04 -0.11 -0.04 0.97 0.34 1o6jB1 VAL 122 HG23 -1.18 0.01 -0.08 -0.04 0.95 -0.35 1o6jB1 LYS 123 H -0.01 0.19 0.22 -0.55 8.42 8.27 1o6jB1 LYS 123 HA 0.18 0.18 0.76 -0.75 4.32 4.69 1o6jB1 LYS 123 HB2 0.03 -0.00 0.07 -0.04 1.87 1.93 1o6jB1 LYS 123 HB3 0.07 -0.06 0.11 -0.04 1.79 1.88 1o6jB1 LYS 123 HG2 0.04 -0.04 -0.06 -0.04 1.46 1.37 1o6jB1 LYS 123 HG3 0.03 0.18 -0.19 -0.04 1.46 1.43 1o6jB1 LYS 123 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1o6jB1 LYS 123 HD3 0.02 -0.07 0.01 -0.04 1.68 1.60 1o6jB1 LYS 123 HE2 -0.00 0.10 0.02 -0.04 2.99 3.07 1o6jB1 LYS 123 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 1o6jB1 SER 124 H -0.02 0.27 0.02 -0.55 8.46 8.18 1o6jB1 SER 124 HA 0.22 0.05 0.39 -0.75 4.49 4.40 1o6jB1 SER 124 HB2 0.05 -0.01 0.07 -0.04 3.95 4.03 1o6jB1 SER 124 HB3 0.09 0.16 -0.12 -0.04 3.93 4.02 1o6jB1 ILE 125 H -0.08 0.18 0.11 -0.55 8.25 7.91 1o6jB1 ILE 125 HA -0.29 0.19 0.65 -0.75 4.18 3.97 1o6jB1 ILE 125 HB -0.42 0.04 0.05 -0.04 1.89 1.51 1o6jB1 ILE 125 HG12 -0.20 0.01 -0.05 -0.04 1.49 1.20 1o6jB1 ILE 125 HG13 -0.25 0.01 -0.11 -0.04 1.21 0.82 1o6jB1 ILE 125 HG23 -1.33 -0.01 -0.35 -0.04 0.93 -0.79 1o6jB1 ILE 125 HD13 -0.77 -0.03 -0.19 -0.04 0.88 -0.16 1o6jB1 PRO 126 HA -0.22 0.24 0.50 -0.51 4.44 4.45 1o6jB1 PRO 126 HB2 0.13 0.04 -0.11 -0.04 2.28 2.29 1o6jB1 PRO 126 HB3 0.10 -0.05 0.08 -0.04 2.02 2.11 1o6jB1 PRO 126 HG2 -0.15 0.05 -0.01 -0.04 2.03 1.88 1o6jB1 PRO 126 HG3 -0.01 0.05 -0.13 -0.04 2.03 1.90 1o6jB1 PRO 126 HD2 -0.07 0.16 0.34 -0.04 3.68 4.08 1o6jB1 PRO 126 HD3 -0.04 -0.12 0.09 -0.04 3.65 3.54 1o6jB1 THR 127 H -0.08 0.47 0.33 -0.55 8.28 8.46 1o6jB1 THR 127 HA -0.08 0.13 0.72 -0.75 4.39 4.40 1o6jB1 THR 127 HB -0.18 -0.08 0.20 -0.04 4.32 4.22 1o6jB1 THR 127 HG23 -0.14 0.01 -0.10 -0.04 1.22 0.95 1o6jB1 LEU 128 H -0.02 0.23 0.11 -0.55 8.37 8.14 1o6jB1 LEU 128 HA 0.18 0.35 1.00 -0.75 4.35 5.13 1o6jB1 LEU 128 HB2 0.03 -0.01 -0.16 -0.04 1.64 1.46 1o6jB1 LEU 128 HB3 -0.07 -0.17 0.04 -0.04 1.64 1.40 1o6jB1 LEU 128 HG 0.03 0.02 -0.33 -0.04 1.64 1.32 1o6jB1 LEU 128 HD13 -0.21 0.04 -0.24 -0.04 0.93 0.48 1o6jB1 LEU 128 HD23 -0.26 -0.04 -0.30 -0.04 0.89 0.24 1o6jB1 VAL 129 H 0.13 0.56 0.24 -0.55 8.24 8.62 1o6jB1 VAL 129 HA 0.11 0.17 0.99 -0.75 4.13 4.64 1o6jB1 VAL 129 HB -0.37 -0.04 0.14 -0.04 2.12 1.81 1o6jB1 VAL 129 HG13 0.22 0.03 -0.09 -0.04 0.97 1.09 1o6jB1 VAL 129 HG23 -0.03 0.00 -0.11 -0.04 0.95 0.77 1o6jB1 GLY 130 H 0.15 0.54 0.30 -0.55 8.43 8.88 1o6jB1 GLY 130 HA2 -0.43 0.25 0.98 -0.51 4.01 4.30 1o6jB1 GLY 130 HA3 -0.38 -0.04 0.38 -0.51 4.01 3.46 1o6jB1 VAL 131 H -0.14 0.71 0.38 -0.55 8.24 8.64 1o6jB1 VAL 131 HA 0.03 0.01 1.12 -0.75 4.13 4.54 1o6jB1 VAL 131 HB 0.08 0.08 -0.23 -0.04 2.12 2.01 1o6jB1 VAL 131 HG13 0.34 0.01 -0.29 -0.04 0.97 0.98 1o6jB1 VAL 131 HG23 0.04 0.03 -0.20 -0.04 0.95 0.78 1o6jB1 GLU 132 H 0.00 0.62 0.25 -0.55 8.60 8.92 1o6jB1 GLU 132 HA -0.04 0.17 0.64 -0.75 4.29 4.31 1o6jB1 GLU 132 HB2 -0.02 0.10 0.12 -0.04 2.09 2.25 1o6jB1 GLU 132 HB3 0.01 -0.12 0.24 -0.04 1.99 2.08 1o6jB1 GLU 132 HG2 0.01 -0.39 -0.04 -0.04 2.34 1.88 1o6jB1 GLU 132 HG3 -0.01 0.18 0.03 -0.04 2.34 2.51 1o6jB1 ALA 133 H -0.01 0.67 0.36 -0.55 8.40 8.87 1o6jB1 ALA 133 HA -0.02 0.03 0.29 -0.75 4.34 3.88 1o6jB1 ALA 133 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1o6jB1 ASP 134 H 0.02 0.09 -0.32 -0.55 8.40 7.64 1o6jB1 ASP 134 HA 0.04 0.14 0.60 -0.75 4.63 4.65 1o6jB1 ASP 134 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 1o6jB1 ASP 134 HB3 0.02 0.03 0.04 -0.04 2.70 2.76 1o6jB1 SER 135 H 0.03 0.10 -0.06 -0.55 8.46 7.99 1o6jB1 SER 135 HA 0.05 0.21 0.84 -0.75 4.49 4.84 1o6jB1 SER 135 HB2 0.03 0.06 0.08 -0.04 3.95 4.08 1o6jB1 SER 135 HB3 0.03 -0.00 0.00 -0.04 3.93 3.92 1o6jB1 GLY 136 H 0.06 0.43 -0.07 -0.55 8.43 8.30 1o6jB1 GLY 136 HA2 0.11 0.05 0.14 -0.51 4.01 3.81 1o6jB1 GLY 136 HA3 0.33 0.08 0.25 -0.51 4.01 4.16 1o6jB1 ASN 137 H 0.07 -0.10 -0.34 -0.55 8.53 7.61 1o6jB1 ASN 137 HA 0.07 0.19 0.65 -0.75 4.76 4.92 1o6jB1 ASN 137 HB2 0.03 -0.14 0.01 -0.04 2.88 2.74 1o6jB1 ASN 137 HB3 0.03 0.13 -0.13 -0.04 2.79 2.77 1o6jB1 ASN 137 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 1o6jB1 ASN 137 HD22 0.02 0.05 0.01 -0.04 7.74 7.77 1o6jB1 ILE 138 H 0.06 0.21 0.14 -0.55 8.25 8.11 1o6jB1 ILE 138 HA 0.12 0.10 0.72 -0.75 4.18 4.37 1o6jB1 ILE 138 HB 0.07 -0.00 0.17 -0.04 1.89 2.08 1o6jB1 ILE 138 HG12 0.31 0.01 -0.06 -0.04 1.49 1.71 1o6jB1 ILE 138 HG13 0.10 0.00 0.02 -0.04 1.21 1.29 1o6jB1 ILE 138 HG23 0.11 0.01 -0.26 -0.04 0.93 0.75 1o6jB1 ILE 138 HD13 0.09 0.01 -0.00 -0.04 0.88 0.94 1o6jB1 ILE 139 H 0.01 0.24 0.27 -0.55 8.25 8.22 1o6jB1 ILE 139 HA -0.01 0.07 0.47 -0.75 4.18 3.96 1o6jB1 ILE 139 HB -0.11 -0.09 -0.04 -0.04 1.89 1.62 1o6jB1 ILE 139 HG12 -0.05 -0.11 -0.04 -0.04 1.49 1.25 1o6jB1 ILE 139 HG13 -0.10 0.04 -0.09 -0.04 1.21 1.01 1o6jB1 ILE 139 HG23 -0.12 0.02 -0.20 -0.04 0.93 0.58 1o6jB1 ILE 139 HD13 -0.03 0.01 -0.07 -0.04 0.88 0.74 1o6jB1 THR 140 H 0.02 0.23 0.19 -0.55 8.28 8.17 1o6jB1 THR 140 HA 0.07 0.16 0.99 -0.75 4.39 4.86 1o6jB1 THR 140 HB 0.08 0.30 -0.21 -0.04 4.32 4.46 1o6jB1 THR 140 HG23 0.27 -0.07 0.02 -0.04 1.22 1.39 1o6jB1 THR 141 H 0.08 0.24 0.17 -0.55 8.28 8.22 1o6jB1 THR 141 HA 0.07 0.19 0.88 -0.75 4.39 4.76 1o6jB1 THR 141 HB 0.05 0.02 -0.01 -0.04 4.32 4.34 1o6jB1 THR 141 HG23 0.01 0.01 -0.02 -0.04 1.22 1.17 1o6jB1 GLN 142 H 0.10 0.12 0.01 -0.55 8.47 8.16 1o6jB1 GLN 142 HA -0.06 0.27 1.10 -0.75 4.36 4.91 1o6jB1 GLN 142 HB2 -0.08 -0.06 0.16 -0.04 2.15 2.13 1o6jB1 GLN 142 HB3 -0.01 0.09 -0.10 -0.04 2.02 1.96 1o6jB1 GLN 142 HG2 0.10 0.02 0.04 -0.04 2.40 2.52 1o6jB1 GLN 142 HG3 0.04 -0.04 -0.15 -0.04 2.39 2.20 1o6jB1 GLN 142 HE21 0.09 -0.01 -0.06 -0.04 6.97 6.95 1o6jB1 GLN 142 HE22 0.21 0.25 -0.06 -0.04 7.69 8.04 1o6jB1 ALA 143 H 0.08 0.23 -0.17 -0.55 8.40 8.00 1o6jB1 ALA 143 HA -0.32 0.10 0.26 -0.75 4.34 3.62 1o6jB1 ALA 143 HB3 0.11 0.05 -0.10 -0.04 1.41 1.43 1o6jB1 ARG 144 H -0.18 0.19 -0.29 -0.55 8.46 7.62 1o6jB1 ARG 144 HA -0.48 0.07 0.25 -0.75 4.34 3.43 1o6jB1 ARG 144 HB2 -0.50 -0.01 -0.02 -0.04 1.90 1.33 1o6jB1 ARG 144 HB3 -0.25 0.03 0.09 -0.04 1.80 1.64 1o6jB1 ARG 144 HG2 -0.30 0.00 -0.05 -0.04 1.67 1.28 1o6jB1 ARG 144 HG3 -0.32 0.00 -0.18 -0.04 1.67 1.13 1o6jB1 ARG 144 HD2 -0.63 0.00 -0.27 -0.04 3.22 2.28 1o6jB1 ARG 144 HD3 -1.22 -0.05 -0.08 -0.04 3.22 1.83 1o6jB1 THR 145 H -0.26 0.12 -0.21 -0.55 8.28 7.39 1o6jB1 THR 145 HA -0.22 0.09 0.38 -0.75 4.39 3.88 1o6jB1 THR 145 HB -0.20 0.10 0.14 -0.04 4.32 4.32 1o6jB1 THR 145 HG23 -0.15 -0.00 -0.17 -0.04 1.22 0.86 1o6jB1 MET 146 H -0.49 0.50 -0.11 -0.55 8.47 7.82 1o6jB1 MET 146 HA -0.49 -0.00 0.32 -0.75 4.52 3.59 1o6jB1 MET 146 HB2 -1.76 0.01 -0.07 -0.04 2.15 0.29 1o6jB1 MET 146 HB3 -2.38 -0.05 -0.07 -0.04 2.03 -0.51 1o6jB1 MET 146 HG2 -0.38 0.19 0.02 -0.04 2.63 2.43 1o6jB1 MET 146 HG3 -0.42 0.02 -0.10 -0.04 2.56 2.03 1o6jB1 MET 146 HE3 -0.22 -0.01 -0.07 -0.04 2.10 1.77 1o6jB1 VAL 147 H -0.56 0.62 -0.37 -0.55 8.24 7.38 1o6jB1 VAL 147 HA -0.48 0.06 0.36 -0.75 4.13 3.32 1o6jB1 VAL 147 HB -0.03 0.10 0.02 -0.04 2.12 2.17 1o6jB1 VAL 147 HG13 -0.23 -0.02 -0.24 -0.04 0.97 0.43 1o6jB1 VAL 147 HG23 -0.70 0.05 -0.09 -0.04 0.95 0.17 1o6jB1 VAL 148 H -0.13 0.31 -0.29 -0.55 8.24 7.58 1o6jB1 VAL 148 HA 0.04 0.10 0.39 -0.75 4.13 3.90 1o6jB1 VAL 148 HB 0.03 -0.03 0.07 -0.04 2.12 2.14 1o6jB1 VAL 148 HG13 0.10 0.03 0.02 -0.04 0.97 1.08 1o6jB1 VAL 148 HG23 -0.06 0.09 0.01 -0.04 0.95 0.95 1o6jB1 LYS 149 H -0.14 0.24 -0.06 -0.55 8.42 7.90 1o6jB1 LYS 149 HA -0.02 0.09 0.55 -0.75 4.32 4.19 1o6jB1 LYS 149 HB2 -0.16 -0.02 0.04 -0.04 1.87 1.69 1o6jB1 LYS 149 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.68 1o6jB1 LYS 149 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.36 1o6jB1 LYS 149 HG3 -0.10 0.10 0.02 -0.04 1.46 1.44 1o6jB1 LYS 149 HD2 -0.10 -0.02 -0.08 -0.04 1.69 1.45 1o6jB1 LYS 149 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.56 1o6jB1 LYS 149 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1o6jB1 LYS 149 HE3 -0.07 0.00 -0.02 -0.04 2.99 2.86 1o6jB1 ASP 150 H -0.07 0.58 -0.32 -0.55 8.40 8.05 1o6jB1 ASP 150 HA 0.15 0.17 0.94 -0.75 4.63 5.14 1o6jB1 ASP 150 HB2 0.14 0.00 -0.05 -0.04 2.71 2.77 1o6jB1 ASP 150 HB3 0.42 0.13 0.14 -0.04 2.70 3.35 1o6jB1 PRO 151 HA 0.42 0.19 0.25 -0.51 4.44 4.79 1o6jB1 PRO 151 HB2 0.12 -0.01 -0.06 -0.04 2.28 2.29 1o6jB1 PRO 151 HB3 0.14 0.07 0.09 -0.04 2.02 2.28 1o6jB1 PRO 151 HG2 0.10 -0.07 -0.02 -0.04 2.03 2.00 1o6jB1 PRO 151 HG3 0.08 0.05 0.01 -0.04 2.03 2.13 1o6jB1 PRO 151 HD2 0.10 0.23 -0.40 -0.04 3.68 3.57 1o6jB1 PRO 151 HD3 0.09 0.41 -0.40 -0.04 3.65 3.70 1o6jB1 GLU 152 H 0.19 -0.03 -0.57 -0.55 8.60 7.65 1o6jB1 GLU 152 HA 0.19 0.20 0.68 -0.75 4.29 4.61 1o6jB1 GLU 152 HB2 0.10 -0.08 0.04 -0.04 2.09 2.11 1o6jB1 GLU 152 HB3 0.04 0.02 -0.02 -0.04 1.99 1.99 1o6jB1 GLU 152 HG2 0.08 -0.01 -0.11 -0.04 2.34 2.26 1o6jB1 GLU 152 HG3 0.06 -0.02 -0.02 -0.04 2.34 2.32 1o6jB1 ALA 153 H 0.31 0.31 0.00 -0.55 8.40 8.48 1o6jB1 ALA 153 HA 0.43 0.00 0.26 -0.75 4.34 4.28 1o6jB1 ALA 153 HB3 -0.56 0.10 0.21 -0.04 1.41 1.12 1o6jB1 LYS 154 H 0.18 -0.00 -0.00 -0.55 8.42 8.04 1o6jB1 LYS 154 HA 0.05 0.13 0.37 -0.75 4.32 4.12 1o6jB1 LYS 154 HB2 0.16 -0.08 0.14 -0.04 1.87 2.04 1o6jB1 LYS 154 HB3 0.08 0.05 0.02 -0.04 1.79 1.91 1o6jB1 LYS 154 HG2 0.05 0.06 -0.01 -0.04 1.46 1.53 1o6jB1 LYS 154 HG3 0.10 -0.11 0.02 -0.04 1.46 1.42 1o6jB1 LYS 154 HD2 0.10 0.01 0.03 -0.04 1.69 1.79 1o6jB1 LYS 154 HD3 0.07 0.02 0.01 -0.04 1.68 1.73 1o6jB1 LYS 154 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 1o6jB1 LYS 154 HE3 0.07 -0.04 0.00 -0.04 2.99 2.98 1o6jB1 ASP 155 H 0.31 0.02 -0.08 -0.55 8.40 8.11 1o6jB1 ASP 155 HA 0.05 0.26 0.69 -0.75 4.63 4.87 1o6jB1 ASP 155 HB2 0.54 -0.04 0.02 -0.04 2.71 3.19 1o6jB1 ASP 155 HB3 0.24 0.01 0.13 -0.04 2.70 3.03 1o6jB1 PHE 156 H 0.02 0.22 -0.66 -0.55 8.34 7.37 1o6jB1 PHE 156 HA -2.06 -0.09 0.27 -0.75 4.62 1.98 1o6jB1 PHE 156 HB2 -0.27 -0.06 0.06 -0.04 3.15 2.85 1o6jB1 PHE 156 HB3 -0.24 0.14 0.00 -0.04 3.06 2.92 1o6jB1 PHE 156 HD2 -0.74 -0.01 -0.10 -0.04 7.28 6.39 1o6jB1 PHE 156 HE2 0.09 0.09 -0.07 -0.04 7.38 7.45 1o6jB1 PHE 156 HZ 0.41 -0.03 -0.11 -0.04 7.32 7.55 1o6jB1 PRO 157 HA -2.00 -0.01 0.25 -0.51 4.44 2.17 1o6jB1 PRO 157 HB2 -0.62 -0.08 0.08 -0.04 2.28 1.62 1o6jB1 PRO 157 HB3 -2.00 0.07 0.03 -0.04 2.02 0.08 1o6jB1 PRO 157 HG2 -0.34 0.01 -0.13 -0.04 2.03 1.53 1o6jB1 PRO 157 HG3 -0.43 0.02 -0.00 -0.04 2.03 1.57 1o6jB1 PRO 157 HD2 -0.32 0.12 0.36 -0.04 3.68 3.80 1o6jB1 PRO 157 HD3 -0.47 0.13 -0.10 -0.04 3.65 3.17 1o6jB1 TRP 158 H -0.63 0.76 0.05 -0.55 7.97 7.60 1o6jB1 TRP 158 HA -0.00 0.10 0.27 -0.75 4.62 4.24 1o6jB1 TRP 158 HB2 -0.00 -0.08 -0.15 -0.04 3.23 2.96 1o6jB1 TRP 158 HB3 0.01 0.00 -0.02 -0.04 3.23 3.19 1o6jB1 TRP 158 HD1 0.06 0.05 -0.15 -0.04 7.22 7.14 1o6jB1 TRP 158 HE1 0.17 -0.12 -0.20 -0.04 10.20 10.00 1o6jB1 TRP 158 HE3 0.03 0.03 -0.36 -0.04 7.59 7.25 1o6jB1 TRP 158 HZ2 0.40 0.11 -0.14 -0.04 7.44 7.77 1o6jB1 TRP 158 HZ3 -0.12 -0.03 -0.15 -0.04 7.13 6.78 1o6jB1 TRP 158 HH2 -0.35 0.06 -0.17 -0.04 7.19 6.69 1o6jB1 PRO 159 HA 0.02 0.12 0.42 -0.51 4.44 4.49 1o6jB1 PRO 159 HB2 -0.00 -0.00 0.05 -0.04 2.28 2.28 1o6jB1 PRO 159 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 1o6jB1 PRO 159 HG2 -0.07 0.04 0.01 -0.04 2.03 1.97 1o6jB1 PRO 159 HG3 -0.11 0.02 -0.05 -0.04 2.03 1.84 1o6jB1 PRO 159 HD2 -0.03 0.10 0.06 -0.04 3.68 3.77 1o6jB1 PRO 159 HD3 -0.18 0.02 -0.28 -0.04 3.65 3.17 1o6jB1 ASN 160 H 0.04 0.21 0.36 -0.55 8.53 8.59 1o6jB1 ASN 160 HA 0.03 0.12 0.54 -0.75 4.76 4.69 1o6jB1 ASN 160 HB2 0.03 -0.01 0.20 -0.04 2.88 3.06 1o6jB1 ASN 160 HB3 0.06 0.12 -0.10 -0.04 2.79 2.83 1o6jB1 ASN 160 HD21 0.03 -0.18 -0.05 -0.04 7.03 6.79 1o6jB1 ASN 160 HD22 0.02 0.06 0.00 -0.04 7.74 7.79 1o6jB1 VAL 161 H 0.02 0.07 0.15 -0.55 8.24 7.93 1o6jB1 VAL 161 HA 0.02 0.10 0.86 -0.75 4.13 4.36 1o6jB1 VAL 161 HB 0.02 0.14 0.18 -0.04 2.12 2.42 1o6jB1 VAL 161 HG13 0.02 -0.03 0.08 -0.04 0.97 1.00 1o6jB1 VAL 161 HG23 0.04 -0.07 -0.24 -0.04 0.95 0.64