============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 18 0.840 -15.740 -32.275 11.107 -99.200 -91.000 PHE 28 1.000 -2.211 -20.065 6.487 -99.200 -91.000 PHE 31 1.000 -5.530 -14.801 9.491 -99.200 -91.000 PHE 44 1.000 -12.028 4.526 2.084 -99.200 -91.000 TRP 51 1.040 -9.802 11.653 1.109 -99.200 -91.000 TRP6 51 1.020 -9.505 9.337 1.578 -99.200 -91.000 HIS 58 0.900 -14.557 16.830 -10.164 -99.200 -91.000 TYR 60 0.840 -21.667 21.173 -4.399 -99.200 -91.000 PHE 63 1.000 -23.068 16.092 -13.721 -99.200 -91.000 TYR 65 0.840 -28.002 19.842 -13.844 -99.200 -91.000 TYR 74 0.840 -32.181 19.683 -9.444 -99.200 -91.000 HIS 90 0.900 -25.186 5.960 4.265 -99.200 -91.000 TYR 91 0.840 -22.524 5.854 -2.671 -99.200 -91.000 TYR 97 0.840 -19.371 0.494 7.806 -99.200 -91.000 TYR 110 0.840 -25.986 3.247 1.044 -99.200 -91.000 PHE 118 1.000 -37.333 1.202 -1.148 -99.200 -91.000 TRP 128 1.040 -26.361 14.768 -10.293 -99.200 -91.000 TRP6 128 1.020 -28.327 15.150 -9.000 -99.200 -91.000 TYR 129 0.840 -25.434 10.663 -4.959 -99.200 -91.000 PHE 135 1.000 -11.783 15.421 -6.844 -99.200 -91.000 HIS 140 0.900 -7.015 6.402 -3.458 -99.200 -91.000 TYR 153 0.840 -14.174 -4.457 -1.361 -99.200 -91.000 TYR 156 0.840 -19.989 -5.070 -5.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j96A1 MET 1 HA -0.00 -0.10 0.17 -0.75 4.52 3.84 2j96A1 MET 1 HB2 -0.02 0.02 -0.01 -0.04 2.15 2.10 2j96A1 MET 1 HB3 -0.03 -0.01 -0.03 -0.04 2.03 1.92 2j96A1 MET 1 HG2 -0.02 0.09 -0.35 -0.04 2.63 2.31 2j96A1 MET 1 HG3 -0.01 -0.01 -0.25 -0.04 2.56 2.26 2j96A1 MET 1 HE3 -0.06 0.00 -0.15 -0.04 2.10 1.86 2j96A1 LYS 2 H -0.00 0.07 0.06 -0.55 8.42 7.99 2j96A1 LYS 2 HA -0.01 0.10 0.54 -0.75 4.32 4.19 2j96A1 LYS 2 HB2 -0.00 -0.06 0.12 -0.04 1.87 1.89 2j96A1 LYS 2 HB3 -0.01 -0.00 -0.02 -0.04 1.79 1.72 2j96A1 LYS 2 HG2 0.00 0.03 -0.02 -0.04 1.46 1.42 2j96A1 LYS 2 HG3 0.00 0.03 -0.03 -0.04 1.46 1.42 2j96A1 LYS 2 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.64 2j96A1 LYS 2 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 2j96A1 LYS 2 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2j96A1 LYS 2 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 2j96A1 THR 3 H -0.02 0.22 0.28 -0.55 8.28 8.21 2j96A1 THR 3 HA -0.04 0.18 0.58 -0.75 4.39 4.36 2j96A1 THR 3 HB -0.04 0.15 0.14 -0.04 4.32 4.52 2j96A1 THR 3 HG23 -0.03 0.06 -0.11 -0.04 1.22 1.09 2j96A1 PRO 4 HA -0.00 0.08 0.57 -0.51 4.44 4.58 2j96A1 PRO 4 HB2 0.01 0.07 0.06 -0.04 2.28 2.38 2j96A1 PRO 4 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2j96A1 PRO 4 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 2j96A1 PRO 4 HG3 -0.00 0.32 0.04 -0.04 2.03 2.36 2j96A1 PRO 4 HD2 -0.03 0.18 0.02 -0.04 3.68 3.81 2j96A1 PRO 4 HD3 -0.02 0.05 -0.01 -0.04 3.65 3.63 2j96A1 LEU 5 H -0.01 0.12 -0.30 -0.55 8.37 7.63 2j96A1 LEU 5 HA 0.01 0.15 0.61 -0.75 4.35 4.37 2j96A1 LEU 5 HB2 -0.01 0.10 0.08 -0.04 1.64 1.77 2j96A1 LEU 5 HB3 -0.02 -0.00 0.08 -0.04 1.64 1.66 2j96A1 LEU 5 HG -0.00 -0.01 -0.08 -0.04 1.64 1.51 2j96A1 LEU 5 HD13 0.02 -0.00 0.05 -0.04 0.93 0.96 2j96A1 LEU 5 HD23 -0.02 0.03 0.02 -0.04 0.89 0.87 2j96A1 THR 6 H -0.01 0.13 -0.06 -0.55 8.28 7.79 2j96A1 THR 6 HA -0.00 0.14 0.60 -0.75 4.39 4.37 2j96A1 THR 6 HB -0.01 0.07 0.12 -0.04 4.32 4.46 2j96A1 THR 6 HG23 -0.02 0.03 0.04 -0.04 1.22 1.23 2j96A1 GLU 7 H -0.00 0.21 -0.27 -0.55 8.60 8.00 2j96A1 GLU 7 HA 0.00 0.15 0.64 -0.75 4.29 4.33 2j96A1 GLU 7 HB2 0.00 0.05 0.08 -0.04 2.09 2.18 2j96A1 GLU 7 HB3 0.01 0.02 0.03 -0.04 1.99 2.00 2j96A1 GLU 7 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 2j96A1 GLU 7 HG3 0.00 -0.00 -0.03 -0.04 2.34 2.26 2j96A1 ALA 8 H 0.01 0.12 -0.39 -0.55 8.40 7.59 2j96A1 ALA 8 HA 0.02 0.08 0.44 -0.75 4.34 4.12 2j96A1 ALA 8 HB3 0.02 0.09 0.13 -0.04 1.41 1.61 2j96A1 ILE 9 H 0.01 0.32 -0.15 -0.55 8.25 7.88 2j96A1 ILE 9 HA 0.01 0.06 0.50 -0.75 4.18 4.00 2j96A1 ILE 9 HB 0.00 0.05 0.15 -0.04 1.89 2.05 2j96A1 ILE 9 HG12 0.02 -0.03 0.04 -0.04 1.49 1.48 2j96A1 ILE 9 HG13 0.02 -0.03 0.04 -0.04 1.21 1.19 2j96A1 ILE 9 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.78 2j96A1 ILE 9 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 2j96A1 ALA 10 H 0.00 0.29 -0.32 -0.55 8.40 7.83 2j96A1 ALA 10 HA -0.00 0.04 0.29 -0.75 4.34 3.92 2j96A1 ALA 10 HB3 -0.00 0.03 0.15 -0.04 1.41 1.55 2j96A1 ALA 11 H 0.00 0.34 -0.47 -0.55 8.40 7.73 2j96A1 ALA 11 HA 0.00 0.04 0.25 -0.75 4.34 3.87 2j96A1 ALA 11 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2j96A1 ALA 12 H 0.01 0.38 -0.16 -0.55 8.40 8.08 2j96A1 ALA 12 HA 0.01 0.04 0.59 -0.75 4.34 4.22 2j96A1 ALA 12 HB3 0.01 0.06 0.05 -0.04 1.41 1.49 2j96A1 ASP 13 H -0.01 0.55 -0.16 -0.55 8.40 8.24 2j96A1 ASP 13 HA -0.04 0.02 0.50 -0.75 4.63 4.36 2j96A1 ASP 13 HB2 -0.02 0.07 0.08 -0.04 2.71 2.80 2j96A1 ASP 13 HB3 -0.01 0.12 0.04 -0.04 2.70 2.80 2j96A1 LEU 14 H -0.01 0.26 -0.42 -0.55 8.37 7.66 2j96A1 LEU 14 HA -0.01 0.12 0.68 -0.75 4.35 4.38 2j96A1 LEU 14 HB2 -0.00 0.13 0.13 -0.04 1.64 1.85 2j96A1 LEU 14 HB3 -0.00 -0.03 0.04 -0.04 1.64 1.61 2j96A1 LEU 14 HG -0.00 -0.03 0.03 -0.04 1.64 1.60 2j96A1 LEU 14 HD13 -0.01 0.08 -0.09 -0.04 0.93 0.88 2j96A1 LEU 14 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2j96A1 ARG 15 H -0.01 0.15 -0.28 -0.55 8.46 7.77 2j96A1 ARG 15 HA -0.00 0.13 0.58 -0.75 4.34 4.29 2j96A1 ARG 15 HB2 0.00 0.03 0.06 -0.04 1.90 1.95 2j96A1 ARG 15 HB3 0.00 -0.04 0.05 -0.04 1.80 1.77 2j96A1 ARG 15 HG2 0.00 -0.01 -0.05 -0.04 1.67 1.57 2j96A1 ARG 15 HG3 0.00 0.28 0.14 -0.04 1.67 2.05 2j96A1 ARG 15 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 2j96A1 ARG 15 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 2j96A1 GLY 16 H -0.02 0.13 -0.24 -0.55 8.43 7.75 2j96A1 GLY 16 HA2 -0.05 0.01 0.29 -0.51 4.01 3.75 2j96A1 GLY 16 HA3 -0.03 0.06 0.46 -0.51 4.01 3.98 2j96A1 SER 17 H -0.03 0.54 0.14 -0.55 8.46 8.56 2j96A1 SER 17 HA -0.01 0.14 0.79 -0.75 4.49 4.66 2j96A1 SER 17 HB2 0.02 -0.04 -0.04 -0.04 3.95 3.85 2j96A1 SER 17 HB3 0.06 -0.01 0.05 -0.04 3.93 3.99 2j96A1 TYR 18 H 0.23 0.11 0.10 -0.55 8.29 8.17 2j96A1 TYR 18 HA 0.00 0.08 0.44 -0.75 4.56 4.34 2j96A1 TYR 18 HB2 0.00 -0.03 -0.01 -0.04 3.06 2.98 2j96A1 TYR 18 HB3 0.00 0.06 -0.00 -0.04 2.98 3.00 2j96A1 TYR 18 HD2 0.00 -0.01 0.03 -0.04 7.15 7.13 2j96A1 TYR 18 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.81 2j96A1 LEU 19 H 0.14 0.11 0.11 -0.55 8.37 8.19 2j96A1 LEU 19 HA 0.06 0.05 0.46 -0.75 4.35 4.16 2j96A1 LEU 19 HB2 0.07 -0.01 0.12 -0.04 1.64 1.78 2j96A1 LEU 19 HB3 0.05 -0.01 -0.02 -0.04 1.64 1.62 2j96A1 LEU 19 HG 0.05 0.02 0.02 -0.04 1.64 1.68 2j96A1 LEU 19 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.91 2j96A1 LEU 19 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 2j96A1 SER 20 H 0.04 0.11 0.20 -0.55 8.46 8.27 2j96A1 SER 20 HA 0.02 0.21 0.62 -0.75 4.49 4.58 2j96A1 SER 20 HB2 0.02 -0.01 0.17 -0.04 3.95 4.09 2j96A1 SER 20 HB3 0.03 0.18 0.15 -0.04 3.93 4.25 2j96A1 ASN 21 H -0.00 0.22 0.16 -0.55 8.53 8.36 2j96A1 ASN 21 HA -0.02 0.12 0.36 -0.75 4.76 4.48 2j96A1 ASN 21 HB2 -0.01 -0.01 0.12 -0.04 2.88 2.93 2j96A1 ASN 21 HB3 -0.02 0.07 0.09 -0.04 2.79 2.88 2j96A1 ASN 21 HD21 -0.03 0.05 0.05 -0.04 7.03 7.05 2j96A1 ASN 21 HD22 -0.03 0.02 0.05 -0.04 7.74 7.73 2j96A1 THR 22 H 0.01 0.09 -0.19 -0.55 8.28 7.64 2j96A1 THR 22 HA 0.02 0.16 0.58 -0.75 4.39 4.40 2j96A1 THR 22 HB 0.02 0.06 0.05 -0.04 4.32 4.41 2j96A1 THR 22 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 2j96A1 GLU 23 H 0.03 0.18 -0.21 -0.55 8.60 8.05 2j96A1 GLU 23 HA 0.04 0.13 0.56 -0.75 4.29 4.26 2j96A1 GLU 23 HB2 0.04 0.05 0.12 -0.04 2.09 2.26 2j96A1 GLU 23 HB3 0.04 0.05 0.05 -0.04 1.99 2.09 2j96A1 GLU 23 HG2 0.03 0.07 0.04 -0.04 2.34 2.44 2j96A1 GLU 23 HG3 0.03 -0.10 0.04 -0.04 2.34 2.28 2j96A1 LEU 24 H 0.03 0.43 -0.24 -0.55 8.37 8.05 2j96A1 LEU 24 HA 0.07 0.10 0.49 -0.75 4.35 4.25 2j96A1 LEU 24 HB2 0.01 0.13 0.02 -0.04 1.64 1.75 2j96A1 LEU 24 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 2j96A1 LEU 24 HG 0.03 0.01 -0.16 -0.04 1.64 1.48 2j96A1 LEU 24 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.81 2j96A1 LEU 24 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.89 2j96A1 GLN 25 H 0.05 0.16 -0.40 -0.55 8.47 7.74 2j96A1 GLN 25 HA 0.15 0.06 0.58 -0.75 4.36 4.40 2j96A1 GLN 25 HB2 0.05 0.10 0.20 -0.04 2.15 2.46 2j96A1 GLN 25 HB3 0.09 -0.01 0.05 -0.04 2.02 2.11 2j96A1 GLN 25 HG2 0.03 -0.04 0.07 -0.04 2.40 2.43 2j96A1 GLN 25 HG3 0.01 0.27 0.09 -0.04 2.39 2.72 2j96A1 GLN 25 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2j96A1 GLN 25 HE22 0.03 -0.05 0.00 -0.04 7.69 7.63 2j96A1 ALA 26 H 0.08 0.29 -0.39 -0.55 8.40 7.83 2j96A1 ALA 26 HA 0.07 0.09 0.53 -0.75 4.34 4.28 2j96A1 ALA 26 HB3 0.05 0.05 0.09 -0.04 1.41 1.56 2j96A1 VAL 27 H 0.14 0.08 -0.65 -0.55 8.24 7.26 2j96A1 VAL 27 HA 0.09 0.17 0.72 -0.75 4.13 4.36 2j96A1 VAL 27 HB 0.15 0.11 0.09 -0.04 2.12 2.43 2j96A1 VAL 27 HG13 0.13 -0.01 -0.02 -0.04 0.97 1.03 2j96A1 VAL 27 HG23 0.07 0.05 -0.02 -0.04 0.95 1.01 2j96A1 PHE 28 H 0.29 0.26 0.00 -0.55 8.34 8.34 2j96A1 PHE 28 HA 0.20 0.08 0.51 -0.75 4.62 4.65 2j96A1 PHE 28 HB2 0.04 0.13 0.19 -0.04 3.15 3.47 2j96A1 PHE 28 HB3 0.04 0.01 0.26 -0.04 3.06 3.33 2j96A1 PHE 28 HD2 -0.07 0.01 0.04 -0.04 7.28 7.22 2j96A1 PHE 28 HE2 -0.11 0.00 0.00 -0.04 7.38 7.24 2j96A1 PHE 28 HZ -0.07 0.01 -0.00 -0.04 7.32 7.21 2j96A1 GLY 29 H 0.17 0.46 -0.00 -0.55 8.43 8.52 2j96A1 GLY 29 HA2 -0.15 0.05 0.43 -0.51 4.01 3.83 2j96A1 GLY 29 HA3 0.03 0.10 0.35 -0.51 4.01 3.98 2j96A1 ARG 30 H 0.13 0.30 -1.08 -0.55 8.46 7.27 2j96A1 ARG 30 HA 0.01 0.10 0.77 -0.75 4.34 4.47 2j96A1 ARG 30 HB2 0.03 0.22 -0.02 -0.04 1.90 2.09 2j96A1 ARG 30 HB3 -0.05 -0.01 0.10 -0.04 1.80 1.79 2j96A1 ARG 30 HG2 0.01 -0.07 0.06 -0.04 1.67 1.63 2j96A1 ARG 30 HG3 0.04 0.03 -0.13 -0.04 1.67 1.56 2j96A1 ARG 30 HD2 0.02 0.04 0.15 -0.04 3.22 3.39 2j96A1 ARG 30 HD3 -0.01 -0.01 0.09 -0.04 3.22 3.25 2j96A1 PHE 31 H 0.23 0.42 -0.06 -0.55 8.34 8.38 2j96A1 PHE 31 HA -0.04 0.11 0.47 -0.75 4.62 4.41 2j96A1 PHE 31 HB2 -0.19 0.11 0.18 -0.04 3.15 3.21 2j96A1 PHE 31 HB3 -0.09 -0.02 0.05 -0.04 3.06 2.97 2j96A1 PHE 31 HD2 -0.05 0.08 0.14 -0.04 7.28 7.42 2j96A1 PHE 31 HE2 0.05 0.00 0.01 -0.04 7.38 7.39 2j96A1 PHE 31 HZ 0.05 -0.01 0.01 -0.04 7.32 7.32 2j96A1 ASN 32 H 0.04 0.18 -0.27 -0.55 8.53 7.94 2j96A1 ASN 32 HA 0.02 0.13 0.50 -0.75 4.76 4.66 2j96A1 ASN 32 HB2 0.00 0.07 0.06 -0.04 2.88 2.97 2j96A1 ASN 32 HB3 0.00 0.00 0.06 -0.04 2.79 2.81 2j96A1 ASN 32 HD21 -0.09 0.01 0.03 -0.04 7.03 6.94 2j96A1 ASN 32 HD22 -0.03 0.19 0.05 -0.04 7.74 7.91 2j96A1 ARG 33 H 0.01 0.14 -0.19 -0.55 8.46 7.86 2j96A1 ARG 33 HA 0.01 0.04 0.48 -0.75 4.34 4.12 2j96A1 ARG 33 HB2 0.01 0.00 0.15 -0.04 1.90 2.02 2j96A1 ARG 33 HB3 -0.00 0.17 0.08 -0.04 1.80 2.01 2j96A1 ARG 33 HG2 0.03 0.00 0.07 -0.04 1.67 1.73 2j96A1 ARG 33 HG3 0.01 -0.05 0.07 -0.04 1.67 1.66 2j96A1 ARG 33 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 2j96A1 ARG 33 HD3 0.02 0.00 0.04 -0.04 3.22 3.24 2j96A1 ALA 34 H -0.04 0.42 -0.11 -0.55 8.40 8.13 2j96A1 ALA 34 HA -0.04 0.20 0.63 -0.75 4.34 4.37 2j96A1 ALA 34 HB3 -0.17 0.03 0.11 -0.04 1.41 1.34 2j96A1 ARG 35 H -0.01 0.20 -0.43 -0.55 8.46 7.67 2j96A1 ARG 35 HA 0.00 0.10 0.52 -0.75 4.34 4.20 2j96A1 ARG 35 HB2 0.03 0.31 0.23 -0.04 1.90 2.42 2j96A1 ARG 35 HB3 0.02 0.05 0.10 -0.04 1.80 1.93 2j96A1 ARG 35 HG2 0.02 -0.06 0.03 -0.04 1.67 1.63 2j96A1 ARG 35 HG3 0.03 0.01 0.08 -0.04 1.67 1.75 2j96A1 ARG 35 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 2j96A1 ARG 35 HD3 0.04 0.03 0.04 -0.04 3.22 3.29 2j96A1 ALA 36 H 0.01 0.27 -0.26 -0.55 8.40 7.87 2j96A1 ALA 36 HA 0.03 0.01 0.47 -0.75 4.34 4.10 2j96A1 ALA 36 HB3 0.02 0.05 0.02 -0.04 1.41 1.46 2j96A1 GLY 37 H 0.01 0.15 -0.56 -0.55 8.43 7.48 2j96A1 GLY 37 HA2 0.05 -0.02 0.43 -0.51 4.01 3.96 2j96A1 GLY 37 HA3 0.01 0.37 0.28 -0.51 4.01 4.16 2j96A1 LEU 38 H 0.01 0.29 -0.35 -0.55 8.37 7.77 2j96A1 LEU 38 HA 0.01 0.10 0.54 -0.75 4.35 4.25 2j96A1 LEU 38 HB2 0.01 0.09 0.10 -0.04 1.64 1.80 2j96A1 LEU 38 HB3 0.01 -0.05 0.07 -0.04 1.64 1.63 2j96A1 LEU 38 HG -0.02 0.35 0.14 -0.04 1.64 2.07 2j96A1 LEU 38 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.88 2j96A1 LEU 38 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 2j96A1 GLU 39 H 0.03 0.25 -0.30 -0.55 8.60 8.04 2j96A1 GLU 39 HA 0.04 0.12 0.62 -0.75 4.29 4.32 2j96A1 GLU 39 HB2 0.03 0.10 0.12 -0.04 2.09 2.30 2j96A1 GLU 39 HB3 0.04 0.02 0.13 -0.04 1.99 2.14 2j96A1 GLU 39 HG2 0.04 -0.03 -0.05 -0.04 2.34 2.25 2j96A1 GLU 39 HG3 0.03 0.01 0.08 -0.04 2.34 2.42 2j96A1 ALA 40 H 0.08 0.36 -0.19 -0.55 8.40 8.10 2j96A1 ALA 40 HA 0.19 0.02 0.38 -0.75 4.34 4.18 2j96A1 ALA 40 HB3 0.16 0.05 0.15 -0.04 1.41 1.73 2j96A1 ALA 41 H 0.08 0.27 -0.35 -0.55 8.40 7.85 2j96A1 ALA 41 HA 0.05 0.02 0.39 -0.75 4.34 4.04 2j96A1 ALA 41 HB3 0.02 0.08 0.12 -0.04 1.41 1.59 2j96A1 ARG 42 H 0.07 0.27 -0.44 -0.55 8.46 7.81 2j96A1 ARG 42 HA 0.03 0.04 0.40 -0.75 4.34 4.05 2j96A1 ARG 42 HB2 0.04 0.20 0.24 -0.04 1.90 2.34 2j96A1 ARG 42 HB3 0.03 0.06 0.08 -0.04 1.80 1.93 2j96A1 ARG 42 HG2 0.01 -0.03 0.02 -0.04 1.67 1.62 2j96A1 ARG 42 HG3 0.01 -0.02 0.06 -0.04 1.67 1.69 2j96A1 ARG 42 HD2 0.02 0.07 0.04 -0.04 3.22 3.31 2j96A1 ARG 42 HD3 0.02 -0.02 0.05 -0.04 3.22 3.23 2j96A1 ALA 43 H 0.11 0.41 -0.22 -0.55 8.40 8.15 2j96A1 ALA 43 HA -0.04 0.03 0.37 -0.75 4.34 3.95 2j96A1 ALA 43 HB3 0.13 0.06 0.11 -0.04 1.41 1.67 2j96A1 PHE 44 H 0.36 0.46 -0.17 -0.55 8.34 8.44 2j96A1 PHE 44 HA -0.12 0.00 0.47 -0.75 4.62 4.22 2j96A1 PHE 44 HB2 0.02 0.12 0.18 -0.04 3.15 3.44 2j96A1 PHE 44 HB3 0.02 -0.01 -0.00 -0.04 3.06 3.02 2j96A1 PHE 44 HD2 0.18 0.28 0.09 -0.04 7.28 7.78 2j96A1 PHE 44 HE2 0.18 -0.05 -0.00 -0.04 7.38 7.47 2j96A1 PHE 44 HZ 0.15 -0.00 -0.04 -0.04 7.32 7.39 2j96A1 ALA 45 H 0.08 0.44 -0.19 -0.55 8.40 8.18 2j96A1 ALA 45 HA -0.01 0.00 0.41 -0.75 4.34 3.99 2j96A1 ALA 45 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 2j96A1 ASN 46 H -0.13 0.26 -0.40 -0.55 8.53 7.72 2j96A1 ASN 46 HA -0.11 0.10 0.66 -0.75 4.76 4.66 2j96A1 ASN 46 HB2 -0.14 0.11 0.18 -0.04 2.88 2.98 2j96A1 ASN 46 HB3 -0.16 -0.04 -0.07 -0.04 2.79 2.49 2j96A1 ASN 46 HD21 -0.04 -0.04 -0.02 -0.04 7.03 6.89 2j96A1 ASN 46 HD22 -0.06 -0.02 -0.02 -0.04 7.74 7.60 2j96A1 ASN 47 H -0.55 0.48 0.11 -0.55 8.53 8.02 2j96A1 ASN 47 HA -0.44 0.18 0.98 -0.75 4.76 4.72 2j96A1 ASN 47 HB2 -2.12 0.10 0.07 -0.04 2.88 0.89 2j96A1 ASN 47 HB3 -1.19 -0.07 0.12 -0.04 2.79 1.61 2j96A1 ASN 47 HD21 -0.14 -0.04 0.01 -0.04 7.03 6.82 2j96A1 ASN 47 HD22 -0.47 0.21 0.13 -0.04 7.74 7.57 2j96A1 GLY 48 H -0.46 0.50 0.01 -0.55 8.43 7.93 2j96A1 GLY 48 HA2 -0.10 -0.01 0.41 -0.51 4.01 3.80 2j96A1 GLY 48 HA3 -0.07 0.21 0.38 -0.51 4.01 4.02 2j96A1 LYS 49 H -0.09 0.22 -0.16 -0.55 8.42 7.84 2j96A1 LYS 49 HA 0.04 0.05 0.40 -0.75 4.32 4.05 2j96A1 LYS 49 HB2 -0.04 0.05 0.06 -0.04 1.87 1.90 2j96A1 LYS 49 HB3 -0.00 0.03 -0.08 -0.04 1.79 1.70 2j96A1 LYS 49 HG2 0.00 0.00 0.01 -0.04 1.46 1.44 2j96A1 LYS 49 HG3 -0.00 0.04 0.01 -0.04 1.46 1.46 2j96A1 LYS 49 HD2 0.05 -0.04 0.03 -0.04 1.69 1.68 2j96A1 LYS 49 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 2j96A1 LYS 49 HE2 0.02 0.02 -0.02 -0.04 2.99 2.98 2j96A1 LYS 49 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2j96A1 LYS 50 H -0.12 0.29 -0.15 -0.55 8.42 7.89 2j96A1 LYS 50 HA 0.03 0.04 0.50 -0.75 4.32 4.14 2j96A1 LYS 50 HB2 -0.08 -0.01 0.13 -0.04 1.87 1.87 2j96A1 LYS 50 HB3 -0.19 0.20 0.17 -0.04 1.79 1.93 2j96A1 LYS 50 HG2 0.06 -0.06 0.06 -0.04 1.46 1.48 2j96A1 LYS 50 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 2j96A1 LYS 50 HD2 0.22 0.02 -0.20 -0.04 1.69 1.69 2j96A1 LYS 50 HD3 0.12 -0.01 -0.05 -0.04 1.68 1.70 2j96A1 LYS 50 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2j96A1 LYS 50 HE3 -0.15 0.02 0.04 -0.04 2.99 2.86 2j96A1 TRP 51 H 0.00 0.51 -0.09 -0.55 7.97 7.85 2j96A1 TRP 51 HA 0.03 0.07 0.49 -0.75 4.62 4.46 2j96A1 TRP 51 HB2 0.00 0.14 0.11 -0.04 3.23 3.43 2j96A1 TRP 51 HB3 0.01 -0.04 -0.00 -0.04 3.23 3.15 2j96A1 TRP 51 HD1 -0.03 -0.04 -0.08 -0.04 7.22 7.03 2j96A1 TRP 51 HE1 -0.06 0.03 0.01 -0.04 10.20 10.14 2j96A1 TRP 51 HE3 -0.24 -0.02 -0.02 -0.04 7.59 7.27 2j96A1 TRP 51 HZ2 -0.12 0.14 0.07 -0.04 7.44 7.48 2j96A1 TRP 51 HZ3 -1.55 -0.04 -0.06 -0.04 7.13 5.43 2j96A1 TRP 51 HH2 -0.40 -0.07 -0.09 -0.04 7.19 6.59 2j96A1 ALA 52 H 0.21 0.53 -0.10 -0.55 8.40 8.49 2j96A1 ALA 52 HA 0.20 0.02 0.40 -0.75 4.34 4.21 2j96A1 ALA 52 HB3 0.16 0.05 0.11 -0.04 1.41 1.68 2j96A1 GLU 53 H 0.13 0.28 -0.48 -0.55 8.60 7.98 2j96A1 GLU 53 HA 0.08 0.02 0.49 -0.75 4.29 4.14 2j96A1 GLU 53 HB2 0.08 0.21 0.23 -0.04 2.09 2.57 2j96A1 GLU 53 HB3 0.09 0.12 0.13 -0.04 1.99 2.29 2j96A1 GLU 53 HG2 0.06 -0.01 0.01 -0.04 2.34 2.36 2j96A1 GLU 53 HG3 0.07 -0.05 0.03 -0.04 2.34 2.36 2j96A1 ALA 54 H 0.18 0.45 -0.07 -0.55 8.40 8.41 2j96A1 ALA 54 HA 0.11 0.03 0.46 -0.75 4.34 4.19 2j96A1 ALA 54 HB3 0.29 0.02 0.10 -0.04 1.41 1.79 2j96A1 ALA 55 H 0.18 0.38 -0.32 -0.55 8.40 8.10 2j96A1 ALA 55 HA 0.18 0.08 0.55 -0.75 4.34 4.39 2j96A1 ALA 55 HB3 0.18 0.00 0.12 -0.04 1.41 1.67 2j96A1 ALA 56 H -0.01 0.41 -0.19 -0.55 8.40 8.07 2j96A1 ALA 56 HA -0.30 0.01 0.33 -0.75 4.34 3.62 2j96A1 ALA 56 HB3 -0.10 0.05 0.10 -0.04 1.41 1.42 2j96A1 ASN 57 H -0.17 0.38 -0.29 -0.55 8.53 7.90 2j96A1 ASN 57 HA -0.29 0.03 0.46 -0.75 4.76 4.21 2j96A1 ASN 57 HB2 -0.05 0.11 0.09 -0.04 2.88 3.00 2j96A1 ASN 57 HB3 -0.04 -0.01 -0.06 -0.04 2.79 2.64 2j96A1 ASN 57 HD21 0.07 -0.06 -0.01 -0.04 7.03 6.99 2j96A1 ASN 57 HD22 0.04 0.08 -0.01 -0.04 7.74 7.81 2j96A1 HIS 58 H -0.26 0.36 -0.36 -0.55 8.41 7.60 2j96A1 HIS 58 HA -0.34 0.05 0.47 -0.75 4.63 4.06 2j96A1 HIS 58 HB2 -1.22 0.06 0.13 -0.04 3.26 2.19 2j96A1 HIS 58 HB3 -0.66 0.18 0.15 -0.04 3.20 2.83 2j96A1 HIS 58 HD2 -0.20 0.18 -0.03 -0.04 6.97 6.87 2j96A1 HIS 58 HE1 -0.12 -0.01 -0.00 -0.04 7.75 7.57 2j96A1 VAL 59 H -0.36 0.34 -0.32 -0.55 8.24 7.35 2j96A1 VAL 59 HA -0.19 0.03 0.48 -0.75 4.13 3.70 2j96A1 VAL 59 HB -0.39 0.19 0.17 -0.04 2.12 2.04 2j96A1 VAL 59 HG13 -0.08 -0.03 -0.07 -0.04 0.97 0.74 2j96A1 VAL 59 HG23 -0.06 0.05 -0.02 -0.04 0.95 0.87 2j96A1 TYR 60 H -0.53 0.41 -0.09 -0.55 8.29 7.53 2j96A1 TYR 60 HA -0.17 0.04 0.22 -0.75 4.56 3.90 2j96A1 TYR 60 HB2 -0.10 0.10 0.02 -0.04 3.06 3.04 2j96A1 TYR 60 HB3 -0.11 -0.02 0.03 -0.04 2.98 2.84 2j96A1 TYR 60 HD2 -0.12 -0.05 -0.05 -0.04 7.15 6.90 2j96A1 TYR 60 HE2 -0.07 -0.06 -0.04 -0.04 6.85 6.64 2j96A1 GLN 61 H -0.16 0.15 -0.78 -0.55 8.47 7.14 2j96A1 GLN 61 HA -0.06 0.09 0.54 -0.75 4.36 4.18 2j96A1 GLN 61 HB2 -0.20 0.11 0.07 -0.04 2.15 2.09 2j96A1 GLN 61 HB3 -0.11 -0.04 -0.04 -0.04 2.02 1.78 2j96A1 GLN 61 HG2 -0.03 -0.05 -0.03 -0.04 2.40 2.25 2j96A1 GLN 61 HG3 -0.03 0.04 -0.07 -0.04 2.39 2.29 2j96A1 GLN 61 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 2j96A1 GLN 61 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 2j96A1 LYS 62 H -0.33 0.32 -0.08 -0.55 8.42 7.78 2j96A1 LYS 62 HA -0.32 0.06 0.58 -0.75 4.32 3.89 2j96A1 LYS 62 HB2 -0.51 0.14 0.22 -0.04 1.87 1.67 2j96A1 LYS 62 HB3 -0.92 -0.06 -0.02 -0.04 1.79 0.74 2j96A1 LYS 62 HG2 -0.42 0.01 0.03 -0.04 1.46 1.04 2j96A1 LYS 62 HG3 -0.37 -0.03 0.02 -0.04 1.46 1.04 2j96A1 LYS 62 HD2 -0.39 -0.04 0.02 -0.04 1.69 1.24 2j96A1 LYS 62 HD3 -0.32 0.03 0.12 -0.04 1.68 1.47 2j96A1 LYS 62 HE2 -0.11 -0.03 0.02 -0.04 2.99 2.83 2j96A1 LYS 62 HE3 -0.10 0.01 0.01 -0.04 2.99 2.87 2j96A1 PHE 63 H -0.09 0.51 -0.20 -0.55 8.34 8.00 2j96A1 PHE 63 HA 0.07 0.16 0.75 -0.75 4.62 4.85 2j96A1 PHE 63 HB2 -0.35 0.11 0.15 -0.04 3.15 3.02 2j96A1 PHE 63 HB3 -0.42 -0.14 0.09 -0.04 3.06 2.55 2j96A1 PHE 63 HD2 0.16 0.04 -0.00 -0.04 7.28 7.44 2j96A1 PHE 63 HE2 0.18 0.02 -0.11 -0.04 7.38 7.43 2j96A1 PHE 63 HZ 0.16 -0.01 -0.11 -0.04 7.32 7.32 2j96A1 PRO 64 HA -0.03 0.33 0.39 -0.51 4.44 4.63 2j96A1 PRO 64 HB2 0.04 -0.03 -0.01 -0.04 2.28 2.24 2j96A1 PRO 64 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2j96A1 PRO 64 HG2 0.00 -0.00 0.02 -0.04 2.03 2.01 2j96A1 PRO 64 HG3 -0.02 0.19 0.00 -0.04 2.03 2.15 2j96A1 PRO 64 HD2 0.12 0.01 0.06 -0.04 3.68 3.82 2j96A1 PRO 64 HD3 -0.01 0.32 -0.52 -0.04 3.65 3.40 2j96A1 TYR 65 H 0.24 0.10 -0.47 -0.55 8.29 7.61 2j96A1 TYR 65 HA -0.10 0.18 0.41 -0.75 4.56 4.29 2j96A1 TYR 65 HB2 -0.12 0.04 -0.01 -0.04 3.06 2.93 2j96A1 TYR 65 HB3 -0.03 0.02 0.02 -0.04 2.98 2.94 2j96A1 TYR 65 HD2 -0.06 -0.02 -0.14 -0.04 7.15 6.89 2j96A1 TYR 65 HE2 0.38 0.01 -0.05 -0.04 6.85 7.15 2j96A1 THR 66 H -0.64 0.44 -0.16 -0.55 8.28 7.37 2j96A1 THR 66 HA -0.46 -0.01 0.24 -0.75 4.39 3.40 2j96A1 THR 66 HB -0.59 -0.10 0.05 -0.04 4.32 3.64 2j96A1 THR 66 HG23 -1.55 -0.03 0.01 -0.04 1.22 -0.39 2j96A1 THR 67 H -0.20 0.19 -0.70 -0.55 8.28 7.02 2j96A1 THR 67 HA -0.23 0.23 0.40 -0.75 4.39 4.04 2j96A1 THR 67 HB -0.12 0.20 0.06 -0.04 4.32 4.41 2j96A1 THR 67 HG23 -0.17 -0.01 -0.05 -0.04 1.22 0.95 2j96A1 GLN 68 H -0.12 0.16 -0.15 -0.55 8.47 7.82 2j96A1 GLN 68 HA -0.08 0.18 0.88 -0.75 4.36 4.58 2j96A1 GLN 68 HB2 -0.04 0.02 0.16 -0.04 2.15 2.24 2j96A1 GLN 68 HB3 -0.05 -0.05 0.15 -0.04 2.02 2.03 2j96A1 GLN 68 HG2 -0.07 -0.00 -0.25 -0.04 2.40 2.04 2j96A1 GLN 68 HG3 -0.04 -0.05 -0.01 -0.04 2.39 2.25 2j96A1 GLN 68 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.89 2j96A1 GLN 68 HE22 -0.03 -0.05 0.01 -0.04 7.69 7.58 2j96A1 MET 69 H -0.15 0.31 -0.14 -0.55 8.47 7.95 2j96A1 MET 69 HA -0.13 0.04 0.47 -0.75 4.52 4.15 2j96A1 MET 69 HB2 -0.42 0.39 -0.22 -0.04 2.15 1.86 2j96A1 MET 69 HB3 -0.82 -0.12 -0.20 -0.04 2.03 0.85 2j96A1 MET 69 HG2 -0.07 0.21 0.21 -0.04 2.63 2.94 2j96A1 MET 69 HG3 0.03 -0.09 -0.06 -0.04 2.56 2.40 2j96A1 MET 69 HE3 -0.05 -0.01 -0.04 -0.04 2.10 1.96 2j96A1 GLN 70 H -0.09 0.11 0.09 -0.55 8.47 8.04 2j96A1 GLN 70 HA 0.02 0.04 0.36 -0.75 4.36 4.03 2j96A1 GLN 70 HB2 0.14 -0.01 0.06 -0.04 2.15 2.30 2j96A1 GLN 70 HB3 0.22 -0.13 0.21 -0.04 2.02 2.27 2j96A1 GLN 70 HG2 0.11 0.02 0.05 -0.04 2.40 2.54 2j96A1 GLN 70 HG3 0.07 0.03 0.04 -0.04 2.39 2.49 2j96A1 GLN 70 HE21 0.01 0.02 0.05 -0.04 6.97 7.00 2j96A1 GLN 70 HE22 0.02 0.02 0.04 -0.04 7.69 7.73 2j96A1 GLY 71 H 0.36 -0.03 0.15 -0.55 8.43 8.36 2j96A1 GLY 71 HA2 0.13 0.11 0.41 -0.51 4.01 4.14 2j96A1 GLY 71 HA3 0.09 0.11 0.54 -0.51 4.01 4.24 2j96A1 PRO 72 HA 0.04 0.15 0.57 -0.51 4.44 4.70 2j96A1 PRO 72 HB2 0.02 0.12 0.04 -0.04 2.28 2.42 2j96A1 PRO 72 HB3 0.04 0.04 0.12 -0.04 2.02 2.17 2j96A1 PRO 72 HG2 0.05 -0.05 0.15 -0.04 2.03 2.15 2j96A1 PRO 72 HG3 0.07 0.09 0.09 -0.04 2.03 2.24 2j96A1 PRO 72 HD2 0.21 -0.16 0.25 -0.04 3.68 3.94 2j96A1 PRO 72 HD3 0.10 0.18 0.13 -0.04 3.65 4.01 2j96A1 GLN 73 H -0.16 0.04 0.03 -0.55 8.47 7.83 2j96A1 GLN 73 HA -0.00 0.26 0.83 -0.75 4.36 4.69 2j96A1 GLN 73 HB2 0.04 -0.06 0.10 -0.04 2.15 2.19 2j96A1 GLN 73 HB3 -0.05 0.15 -0.01 -0.04 2.02 2.07 2j96A1 GLN 73 HG2 -0.98 -0.06 -0.04 -0.04 2.40 1.28 2j96A1 GLN 73 HG3 -0.16 0.04 -0.08 -0.04 2.39 2.16 2j96A1 GLN 73 HE21 0.06 0.02 0.02 -0.04 6.97 7.03 2j96A1 GLN 73 HE22 -0.09 -0.06 0.01 -0.04 7.69 7.50 2j96A1 TYR 74 H 0.01 0.02 -0.31 -0.55 8.29 7.46 2j96A1 TYR 74 HA -0.15 0.15 0.67 -0.75 4.56 4.48 2j96A1 TYR 74 HB2 -0.04 0.04 -0.07 -0.04 3.06 2.95 2j96A1 TYR 74 HB3 -0.17 0.31 -0.02 -0.04 2.98 3.06 2j96A1 TYR 74 HD2 -0.19 -0.09 -0.09 -0.04 7.15 6.74 2j96A1 TYR 74 HE2 0.24 -0.01 -0.08 -0.04 6.85 6.96 2j96A1 ALA 75 H -0.09 0.23 0.13 -0.55 8.40 8.11 2j96A1 ALA 75 HA -0.03 -0.04 0.47 -0.75 4.34 3.99 2j96A1 ALA 75 HB3 -0.10 -0.00 -0.01 -0.04 1.41 1.25 2j96A1 SER 76 H -0.01 0.38 -0.28 -0.55 8.46 8.01 2j96A1 SER 76 HA -0.12 0.31 0.71 -0.75 4.49 4.63 2j96A1 SER 76 HB2 -0.05 -0.02 0.11 -0.04 3.95 3.95 2j96A1 SER 76 HB3 -0.06 -0.02 -0.12 -0.04 3.93 3.69 2j96A1 THR 77 H -0.05 0.05 -0.06 -0.55 8.28 7.67 2j96A1 THR 77 HA -0.04 0.30 0.85 -0.75 4.39 4.74 2j96A1 THR 77 HB -0.01 -0.16 0.11 -0.04 4.32 4.22 2j96A1 THR 77 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.20 2j96A1 PRO 78 HA -0.04 0.11 0.52 -0.51 4.44 4.53 2j96A1 PRO 78 HB2 -0.01 0.05 0.03 -0.04 2.28 2.31 2j96A1 PRO 78 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 2j96A1 PRO 78 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.07 2j96A1 PRO 78 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 2j96A1 PRO 78 HD2 -0.02 0.13 0.27 -0.04 3.68 4.02 2j96A1 PRO 78 HD3 -0.04 0.21 0.14 -0.04 3.65 3.93 2j96A1 GLU 79 H -0.01 0.11 -0.33 -0.55 8.60 7.82 2j96A1 GLU 79 HA 0.02 0.14 0.56 -0.75 4.29 4.25 2j96A1 GLU 79 HB2 0.01 0.02 0.06 -0.04 2.09 2.13 2j96A1 GLU 79 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 2j96A1 GLU 79 HG2 0.02 0.02 -0.06 -0.04 2.34 2.28 2j96A1 GLU 79 HG3 0.02 0.00 0.05 -0.04 2.34 2.38 2j96A1 GLY 80 H -0.01 0.13 -0.20 -0.55 8.43 7.81 2j96A1 GLY 80 HA2 0.03 0.15 0.51 -0.51 4.01 4.19 2j96A1 GLY 80 HA3 0.00 0.09 0.34 -0.51 4.01 3.94 2j96A1 LYS 81 H -0.03 0.43 -0.05 -0.55 8.42 8.22 2j96A1 LYS 81 HA 0.04 0.08 0.48 -0.75 4.32 4.17 2j96A1 LYS 81 HB2 -0.05 0.00 0.12 -0.04 1.87 1.90 2j96A1 LYS 81 HB3 0.01 -0.01 0.03 -0.04 1.79 1.77 2j96A1 LYS 81 HG2 -0.56 0.02 0.05 -0.04 1.46 0.93 2j96A1 LYS 81 HG3 -0.23 0.13 -0.08 -0.04 1.46 1.24 2j96A1 LYS 81 HD2 -0.19 -0.05 -0.05 -0.04 1.69 1.36 2j96A1 LYS 81 HD3 -0.36 -0.05 -0.01 -0.04 1.68 1.22 2j96A1 LYS 81 HE2 -0.39 -0.04 -0.02 -0.04 2.99 2.50 2j96A1 LYS 81 HE3 -0.93 0.02 -0.00 -0.04 2.99 2.04 2j96A1 ALA 82 H 0.04 0.24 -0.45 -0.55 8.40 7.67 2j96A1 ALA 82 HA 0.08 0.05 0.41 -0.75 4.34 4.12 2j96A1 ALA 82 HB3 0.04 0.06 0.10 -0.04 1.41 1.58 2j96A1 LYS 83 H 0.07 0.27 -0.42 -0.55 8.42 7.78 2j96A1 LYS 83 HA 0.09 0.04 0.42 -0.75 4.32 4.12 2j96A1 LYS 83 HB2 0.07 0.10 0.13 -0.04 1.87 2.13 2j96A1 LYS 83 HB3 0.09 0.18 0.07 -0.04 1.79 2.09 2j96A1 LYS 83 HG2 0.09 0.05 -0.01 -0.04 1.46 1.54 2j96A1 LYS 83 HG3 0.13 -0.05 -0.07 -0.04 1.46 1.42 2j96A1 LYS 83 HD2 0.08 -0.05 0.06 -0.04 1.69 1.74 2j96A1 LYS 83 HD3 0.06 0.03 0.01 -0.04 1.68 1.74 2j96A1 LYS 83 HE2 0.10 -0.02 -0.01 -0.04 2.99 3.02 2j96A1 LYS 83 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 2j96A1 CYS 84 H 0.13 0.34 -0.28 -0.55 8.50 8.14 2j96A1 CYS 84 HA 0.19 0.04 0.43 -0.75 4.58 4.48 2j96A1 CYS 84 HB2 0.15 0.08 0.15 -0.04 2.97 3.31 2j96A1 CYS 84 HB3 0.21 0.14 0.17 -0.04 2.97 3.45 2j96A1 VAL 85 H 0.13 0.38 -0.20 -0.55 8.24 8.01 2j96A1 VAL 85 HA 0.12 0.10 0.32 -0.75 4.13 3.91 2j96A1 VAL 85 HB 0.10 0.17 0.16 -0.04 2.12 2.50 2j96A1 VAL 85 HG13 0.09 -0.02 -0.13 -0.04 0.97 0.86 2j96A1 VAL 85 HG23 0.11 0.09 0.09 -0.04 0.95 1.20 2j96A1 ARG 86 H 0.12 0.36 -0.32 -0.55 8.46 8.07 2j96A1 ARG 86 HA 0.11 -0.03 0.30 -0.75 4.34 3.96 2j96A1 ARG 86 HB2 0.09 0.07 0.13 -0.04 1.90 2.15 2j96A1 ARG 86 HB3 0.12 0.16 0.17 -0.04 1.80 2.21 2j96A1 ARG 86 HG2 0.11 0.01 -0.13 -0.04 1.67 1.62 2j96A1 ARG 86 HG3 0.07 -0.06 0.04 -0.04 1.67 1.68 2j96A1 ARG 86 HD2 0.07 0.01 -0.01 -0.04 3.22 3.26 2j96A1 ARG 86 HD3 0.06 -0.02 -0.02 -0.04 3.22 3.20 2j96A1 ASP 87 H 0.21 0.55 -0.15 -0.55 8.40 8.47 2j96A1 ASP 87 HA 0.22 0.03 0.50 -0.75 4.63 4.62 2j96A1 ASP 87 HB2 0.45 0.10 0.16 -0.04 2.71 3.38 2j96A1 ASP 87 HB3 0.45 -0.06 0.04 -0.04 2.70 3.08 2j96A1 ILE 88 H 0.28 0.54 -0.12 -0.55 8.25 8.39 2j96A1 ILE 88 HA 0.48 0.02 0.42 -0.75 4.18 4.34 2j96A1 ILE 88 HB 0.20 0.15 0.22 -0.04 1.89 2.41 2j96A1 ILE 88 HG12 0.18 0.40 0.07 -0.04 1.49 2.10 2j96A1 ILE 88 HG13 0.11 -0.06 -0.02 -0.04 1.21 1.20 2j96A1 ILE 88 HG23 0.22 -0.03 -0.05 -0.04 0.93 1.03 2j96A1 ILE 88 HD13 0.26 -0.04 -0.07 -0.04 0.88 0.99 2j96A1 ASP 89 H 0.19 0.66 0.00 -0.55 8.40 8.71 2j96A1 ASP 89 HA 0.18 -0.02 0.30 -0.75 4.63 4.32 2j96A1 ASP 89 HB2 0.11 0.07 0.08 -0.04 2.71 2.92 2j96A1 ASP 89 HB3 0.09 0.12 0.09 -0.04 2.70 2.96 2j96A1 HIS 90 H 0.21 0.44 -0.40 -0.55 8.41 8.12 2j96A1 HIS 90 HA -0.09 -0.01 0.34 -0.75 4.63 4.12 2j96A1 HIS 90 HB2 -0.02 0.16 0.17 -0.04 3.26 3.53 2j96A1 HIS 90 HB3 -0.09 0.17 0.08 -0.04 3.20 3.32 2j96A1 HIS 90 HD2 -0.79 -0.09 -0.05 -0.04 6.97 5.99 2j96A1 HIS 90 HE1 -0.11 -0.00 -0.00 -0.04 7.75 7.59 2j96A1 TYR 91 H 0.32 0.44 -0.21 -0.55 8.29 8.30 2j96A1 TYR 91 HA 0.19 0.02 0.49 -0.75 4.56 4.50 2j96A1 TYR 91 HB2 0.22 0.23 0.24 -0.04 3.06 3.71 2j96A1 TYR 91 HB3 0.20 -0.05 -0.03 -0.04 2.98 3.06 2j96A1 TYR 91 HD2 0.23 0.02 0.02 -0.04 7.15 7.38 2j96A1 TYR 91 HE2 -0.07 -0.02 -0.04 -0.04 6.85 6.68 2j96A1 LEU 92 H 0.30 0.49 -0.07 -0.55 8.37 8.55 2j96A1 LEU 92 HA 0.35 0.00 0.38 -0.75 4.35 4.33 2j96A1 LEU 92 HB2 0.28 0.15 0.17 -0.04 1.64 2.19 2j96A1 LEU 92 HB3 0.50 -0.04 0.08 -0.04 1.64 2.13 2j96A1 LEU 92 HG 0.58 -0.03 0.03 -0.04 1.64 2.17 2j96A1 LEU 92 HD13 0.34 0.03 -0.06 -0.04 0.93 1.20 2j96A1 LEU 92 HD23 0.33 0.01 -0.08 -0.04 0.89 1.11 2j96A1 ARG 93 H 0.01 0.47 -0.29 -0.55 8.46 8.09 2j96A1 ARG 93 HA -0.29 0.01 0.35 -0.75 4.34 3.65 2j96A1 ARG 93 HB2 -0.13 0.21 0.17 -0.04 1.90 2.11 2j96A1 ARG 93 HB3 -0.32 0.06 0.03 -0.04 1.80 1.53 2j96A1 ARG 93 HG2 -0.17 -0.03 -0.00 -0.04 1.67 1.43 2j96A1 ARG 93 HG3 -0.13 -0.03 0.01 -0.04 1.67 1.47 2j96A1 ARG 93 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.06 2j96A1 ARG 93 HD3 -0.06 -0.01 -0.07 -0.04 3.22 3.03 2j96A1 THR 94 H -0.15 0.53 -0.10 -0.55 8.28 8.02 2j96A1 THR 94 HA -0.23 0.02 0.43 -0.75 4.39 3.85 2j96A1 THR 94 HB 0.05 0.08 0.11 -0.04 4.32 4.53 2j96A1 THR 94 HG23 0.14 -0.04 -0.10 -0.04 1.22 1.17 2j96A1 ILE 95 H -0.09 0.52 -0.23 -0.55 8.25 7.90 2j96A1 ILE 95 HA -0.06 -0.01 0.44 -0.75 4.18 3.80 2j96A1 ILE 95 HB -0.07 0.12 0.15 -0.04 1.89 2.04 2j96A1 ILE 95 HG12 0.18 -0.08 -0.27 -0.04 1.49 1.28 2j96A1 ILE 95 HG13 0.16 -0.05 -0.06 -0.04 1.21 1.22 2j96A1 ILE 95 HG23 -0.26 -0.02 -0.12 -0.04 0.93 0.48 2j96A1 ILE 95 HD13 0.27 0.04 -0.12 -0.04 0.88 1.02 2j96A1 SER 96 H -0.47 0.55 -0.14 -0.55 8.46 7.86 2j96A1 SER 96 HA -0.47 -0.03 0.29 -0.75 4.49 3.52 2j96A1 SER 96 HB2 -0.16 -0.08 0.16 -0.04 3.95 3.84 2j96A1 SER 96 HB3 -0.34 0.10 0.17 -0.04 3.93 3.82 2j96A1 TYR 97 H -0.39 0.33 -0.42 -0.55 8.29 7.25 2j96A1 TYR 97 HA -0.11 0.03 0.39 -0.75 4.56 4.11 2j96A1 TYR 97 HB2 -0.10 0.14 0.14 -0.04 3.06 3.20 2j96A1 TYR 97 HB3 -0.09 -0.06 0.05 -0.04 2.98 2.83 2j96A1 TYR 97 HD2 -0.08 -0.05 -0.01 -0.04 7.15 6.97 2j96A1 TYR 97 HE2 -0.09 -0.03 -0.05 -0.04 6.85 6.64 2j96A1 CYS 98 H -0.15 0.44 -0.06 -0.55 8.50 8.18 2j96A1 CYS 98 HA -0.29 0.05 0.55 -0.75 4.58 4.13 2j96A1 CYS 98 HB2 -0.57 0.19 0.16 -0.04 2.97 2.71 2j96A1 CYS 98 HB3 -1.50 -0.06 -0.03 -0.04 2.97 1.34 2j96A1 CYS 99 H -0.24 0.44 -0.27 -0.55 8.50 7.88 2j96A1 CYS 99 HA 0.01 -0.01 0.49 -0.75 4.58 4.31 2j96A1 CYS 99 HB2 -0.10 0.22 0.17 -0.04 2.97 3.22 2j96A1 CYS 99 HB3 0.02 0.02 0.12 -0.04 2.97 3.09 2j96A1 VAL 100 H -0.06 0.35 -0.12 -0.55 8.24 7.85 2j96A1 VAL 100 HA -0.03 -0.01 0.19 -0.75 4.13 3.53 2j96A1 VAL 100 HB -0.01 0.12 0.19 -0.04 2.12 2.39 2j96A1 VAL 100 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.83 2j96A1 VAL 100 HG23 0.02 0.08 0.08 -0.04 0.95 1.09 2j96A1 VAL 101 H -0.09 0.41 -0.08 -0.55 8.24 7.93 2j96A1 VAL 101 HA -0.06 0.06 0.53 -0.75 4.13 3.90 2j96A1 VAL 101 HB -0.09 0.20 0.20 -0.04 2.12 2.39 2j96A1 VAL 101 HG13 -0.09 -0.06 0.01 -0.04 0.97 0.78 2j96A1 VAL 101 HG23 -0.06 -0.02 0.04 -0.04 0.95 0.86 2j96A1 GLY 102 H -0.12 0.58 -0.04 -0.55 8.43 8.31 2j96A1 GLY 102 HA2 0.05 0.05 0.33 -0.51 4.01 3.93 2j96A1 GLY 102 HA3 -0.01 0.08 0.74 -0.51 4.01 4.32 2j96A1 GLY 103 H -0.18 0.40 0.23 -0.55 8.43 8.34 2j96A1 GLY 103 HA2 0.04 0.13 0.60 -0.51 4.01 4.27 2j96A1 GLY 103 HA3 -0.05 -0.03 0.28 -0.51 4.01 3.70 2j96A1 THR 104 H -0.09 0.18 0.13 -0.55 8.28 7.95 2j96A1 THR 104 HA -0.24 0.15 0.47 -0.75 4.39 4.02 2j96A1 THR 104 HB -0.67 -0.02 0.10 -0.04 4.32 3.69 2j96A1 THR 104 HG23 -0.60 0.02 0.00 -0.04 1.22 0.61 2j96A1 GLY 105 H -0.08 0.08 -0.30 -0.55 8.43 7.58 2j96A1 GLY 105 HA2 -0.01 -0.07 0.36 -0.51 4.01 3.78 2j96A1 GLY 105 HA3 -0.04 0.43 0.36 -0.51 4.01 4.26 2j96A1 PRO 106 HA 0.05 0.06 0.42 -0.51 4.44 4.45 2j96A1 PRO 106 HB2 0.03 0.09 0.07 -0.04 2.28 2.44 2j96A1 PRO 106 HB3 0.15 0.04 0.10 -0.04 2.02 2.27 2j96A1 PRO 106 HG2 -0.00 0.04 -0.23 -0.04 2.03 1.80 2j96A1 PRO 106 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.02 2j96A1 PRO 106 HD2 -0.11 0.19 -0.06 -0.04 3.68 3.66 2j96A1 PRO 106 HD3 -0.06 0.14 0.05 -0.04 3.65 3.74 2j96A1 LEU 107 H 0.04 0.41 -0.13 -0.55 8.37 8.13 2j96A1 LEU 107 HA 0.21 0.07 0.63 -0.75 4.35 4.50 2j96A1 LEU 107 HB2 0.15 0.14 0.16 -0.04 1.64 2.04 2j96A1 LEU 107 HB3 0.35 -0.03 -0.04 -0.04 1.64 1.88 2j96A1 LEU 107 HG 0.11 0.03 -0.06 -0.04 1.64 1.68 2j96A1 LEU 107 HD13 0.32 -0.00 0.01 -0.04 0.93 1.22 2j96A1 LEU 107 HD23 0.29 0.00 -0.03 -0.04 0.89 1.11 2j96A1 ASP 108 H 0.10 0.44 -0.03 -0.55 8.40 8.37 2j96A1 ASP 108 HA 0.16 -0.01 0.47 -0.75 4.63 4.50 2j96A1 ASP 108 HB2 0.06 0.13 0.13 -0.04 2.71 2.99 2j96A1 ASP 108 HB3 0.07 0.00 -0.01 -0.04 2.70 2.73 2j96A1 ASP 109 H 0.08 0.43 -0.09 -0.55 8.40 8.27 2j96A1 ASP 109 HA 0.05 0.00 0.37 -0.75 4.63 4.30 2j96A1 ASP 109 HB2 0.08 0.09 0.09 -0.04 2.71 2.94 2j96A1 ASP 109 HB3 0.07 0.01 0.01 -0.04 2.70 2.74 2j96A1 TYR 110 H 0.18 0.15 -0.27 -0.55 8.29 7.80 2j96A1 TYR 110 HA -0.00 0.12 0.70 -0.75 4.56 4.63 2j96A1 TYR 110 HB2 0.04 -0.01 0.10 -0.04 3.06 3.15 2j96A1 TYR 110 HB3 0.01 -0.00 0.22 -0.04 2.98 3.16 2j96A1 TYR 110 HD2 -0.13 -0.01 0.01 -0.04 7.15 6.99 2j96A1 TYR 110 HE2 -0.80 -0.03 -0.04 -0.04 6.85 5.94 2j96A1 VAL 111 H 0.04 0.59 0.15 -0.55 8.24 8.48 2j96A1 VAL 111 HA -0.35 0.05 0.63 -0.75 4.13 3.71 2j96A1 VAL 111 HB 0.05 -0.01 0.11 -0.04 2.12 2.23 2j96A1 VAL 111 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 2j96A1 VAL 111 HG23 0.14 -0.02 0.05 -0.04 0.95 1.09 2j96A1 VAL 112 H 0.02 0.16 0.10 -0.55 8.24 7.98 2j96A1 VAL 112 HA -0.05 0.07 0.38 -0.75 4.13 3.78 2j96A1 VAL 112 HB 0.03 0.11 0.18 -0.04 2.12 2.40 2j96A1 VAL 112 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 2j96A1 VAL 112 HG23 0.05 -0.01 0.07 -0.04 0.95 1.02 2j96A1 ALA 113 H 0.00 0.60 -0.03 -0.55 8.40 8.42 2j96A1 ALA 113 HA -0.05 -0.00 0.54 -0.75 4.34 4.07 2j96A1 ALA 113 HB3 0.01 0.01 0.08 -0.04 1.41 1.48 2j96A1 GLY 114 H -0.08 0.09 0.07 -0.55 8.43 7.97 2j96A1 GLY 114 HA2 0.26 -0.04 0.35 -0.51 4.01 4.07 2j96A1 GLY 114 HA3 0.08 0.28 0.69 -0.51 4.01 4.55 2j96A1 LEU 115 H -0.16 0.63 0.14 -0.55 8.37 8.43 2j96A1 LEU 115 HA -0.07 -0.08 0.32 -0.75 4.35 3.77 2j96A1 LEU 115 HB2 -0.30 0.28 0.28 -0.04 1.64 1.87 2j96A1 LEU 115 HB3 -0.23 -0.07 0.01 -0.04 1.64 1.30 2j96A1 LEU 115 HG -0.81 0.25 0.14 -0.04 1.64 1.18 2j96A1 LEU 115 HD13 -0.71 -0.04 -0.03 -0.04 0.93 0.11 2j96A1 LEU 115 HD23 -0.26 -0.04 0.02 -0.04 0.89 0.56 2j96A1 LYS 116 H -0.12 0.55 -0.10 -0.55 8.42 8.19 2j96A1 LYS 116 HA -0.10 0.03 0.47 -0.75 4.32 3.97 2j96A1 LYS 116 HB2 -0.09 0.20 0.15 -0.04 1.87 2.09 2j96A1 LYS 116 HB3 -0.09 -0.04 0.03 -0.04 1.79 1.65 2j96A1 LYS 116 HG2 -0.08 -0.08 -0.02 -0.04 1.46 1.24 2j96A1 LYS 116 HG3 -0.07 0.16 0.01 -0.04 1.46 1.51 2j96A1 LYS 116 HD2 -0.07 -0.03 0.04 -0.04 1.69 1.59 2j96A1 LYS 116 HD3 -0.08 -0.11 0.11 -0.04 1.68 1.57 2j96A1 LYS 116 HE2 -0.07 -0.05 0.01 -0.04 2.99 2.84 2j96A1 LYS 116 HE3 -0.06 0.32 -0.12 -0.04 2.99 3.08 2j96A1 GLU 117 H -0.17 0.34 -0.28 -0.55 8.60 7.94 2j96A1 GLU 117 HA -0.18 0.19 0.92 -0.75 4.29 4.47 2j96A1 GLU 117 HB2 -0.31 -0.02 0.13 -0.04 2.09 1.85 2j96A1 GLU 117 HB3 -0.24 0.02 0.04 -0.04 1.99 1.77 2j96A1 GLU 117 HG2 -0.48 -0.14 0.09 -0.04 2.34 1.77 2j96A1 GLU 117 HG3 -1.08 0.17 0.03 -0.04 2.34 1.42 2j96A1 PHE 118 H -0.06 0.44 0.06 -0.55 8.34 8.23 2j96A1 PHE 118 HA -0.04 0.16 0.84 -0.75 4.62 4.83 2j96A1 PHE 118 HB2 -0.06 0.10 0.00 -0.04 3.15 3.15 2j96A1 PHE 118 HB3 -0.04 -0.04 0.07 -0.04 3.06 3.01 2j96A1 PHE 118 HD2 -0.04 -0.01 0.00 -0.04 7.28 7.20 2j96A1 PHE 118 HE2 -0.02 -0.01 0.00 -0.04 7.38 7.32 2j96A1 PHE 118 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.25 2j96A1 ASN 119 H -0.00 0.45 -0.01 -0.55 8.53 8.43 2j96A1 ASN 119 HA -0.00 0.01 0.48 -0.75 4.76 4.50 2j96A1 ASN 119 HB2 -0.07 0.20 0.15 -0.04 2.88 3.12 2j96A1 ASN 119 HB3 -0.07 0.09 0.03 -0.04 2.79 2.79 2j96A1 ASN 119 HD21 -0.15 0.56 0.00 -0.04 7.03 7.40 2j96A1 ASN 119 HD22 -0.11 0.02 -0.04 -0.04 7.74 7.56 2j96A1 SER 120 H -0.02 0.20 -0.52 -0.55 8.46 7.58 2j96A1 SER 120 HA -0.03 0.09 0.41 -0.75 4.49 4.20 2j96A1 SER 120 HB2 -0.02 0.06 -0.00 -0.04 3.95 3.95 2j96A1 SER 120 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.92 2j96A1 ALA 121 H 0.03 0.26 -0.39 -0.55 8.40 7.75 2j96A1 ALA 121 HA 0.02 0.13 0.57 -0.75 4.34 4.30 2j96A1 ALA 121 HB3 0.06 0.04 0.07 -0.04 1.41 1.54 2j96A1 LEU 122 H 0.00 0.05 -0.25 -0.55 8.37 7.63 2j96A1 LEU 122 HA 0.00 0.18 0.83 -0.75 4.35 4.61 2j96A1 LEU 122 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 2j96A1 LEU 122 HB3 -0.00 -0.02 0.06 -0.04 1.64 1.64 2j96A1 LEU 122 HG 0.02 0.09 -0.07 -0.04 1.64 1.63 2j96A1 LEU 122 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 2j96A1 LEU 122 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 2j96A1 GLY 123 H -0.03 0.55 0.03 -0.55 8.43 8.44 2j96A1 GLY 123 HA2 -0.06 0.07 0.30 -0.51 4.01 3.82 2j96A1 GLY 123 HA3 -0.04 0.02 0.30 -0.51 4.01 3.78 2j96A1 LEU 124 H -0.08 0.01 -0.27 -0.55 8.37 7.48 2j96A1 LEU 124 HA -0.30 0.05 0.48 -0.75 4.35 3.82 2j96A1 LEU 124 HB2 -0.06 -0.03 0.02 -0.04 1.64 1.53 2j96A1 LEU 124 HB3 -0.09 -0.01 -0.03 -0.04 1.64 1.47 2j96A1 LEU 124 HG 0.15 0.03 0.06 -0.04 1.64 1.84 2j96A1 LEU 124 HD13 0.04 0.02 -0.04 -0.04 0.93 0.91 2j96A1 LEU 124 HD23 0.37 -0.00 0.01 -0.04 0.89 1.23 2j96A1 SER 125 H -1.90 0.09 0.14 -0.55 8.46 6.24 2j96A1 SER 125 HA -0.45 0.35 0.91 -0.75 4.49 4.54 2j96A1 SER 125 HB2 -0.62 0.12 0.08 -0.04 3.95 3.48 2j96A1 SER 125 HB3 -2.16 -0.07 0.17 -0.04 3.93 1.83 2j96A1 PRO 126 HA 0.01 0.05 0.38 -0.51 4.44 4.37 2j96A1 PRO 126 HB2 -0.07 -0.03 0.10 -0.04 2.28 2.24 2j96A1 PRO 126 HB3 -0.05 0.18 0.16 -0.04 2.02 2.27 2j96A1 PRO 126 HG2 -0.09 0.11 0.13 -0.04 2.03 2.14 2j96A1 PRO 126 HG3 -0.11 0.04 0.08 -0.04 2.03 2.00 2j96A1 PRO 126 HD2 -0.18 0.05 0.24 -0.04 3.68 3.75 2j96A1 PRO 126 HD3 -0.21 0.40 0.27 -0.04 3.65 4.07 2j96A1 SER 127 H -0.22 0.13 -0.35 -0.55 8.46 7.47 2j96A1 SER 127 HA 0.04 0.07 0.23 -0.75 4.49 4.08 2j96A1 SER 127 HB2 -0.22 -0.02 0.02 -0.04 3.95 3.70 2j96A1 SER 127 HB3 0.19 0.04 -0.03 -0.04 3.93 4.09 2j96A1 TRP 128 H -0.39 0.29 -0.16 -0.55 7.97 7.16 2j96A1 TRP 128 HA -0.01 0.07 0.35 -0.75 4.62 4.27 2j96A1 TRP 128 HB2 -0.45 0.07 0.05 -0.04 3.23 2.86 2j96A1 TRP 128 HB3 -0.28 0.00 0.06 -0.04 3.23 2.97 2j96A1 TRP 128 HD1 -1.25 -0.02 -0.04 -0.04 7.22 5.86 2j96A1 TRP 128 HE1 -0.41 0.01 0.00 -0.04 10.20 9.76 2j96A1 TRP 128 HE3 -0.19 0.03 0.03 -0.04 7.59 7.41 2j96A1 TRP 128 HZ2 0.08 0.03 -0.01 -0.04 7.44 7.50 2j96A1 TRP 128 HZ3 -0.07 0.19 0.07 -0.04 7.13 7.27 2j96A1 TRP 128 HH2 -0.33 0.03 -0.06 -0.04 7.19 6.79 2j96A1 TYR 129 H 0.17 0.33 -0.23 -0.55 8.29 8.01 2j96A1 TYR 129 HA 0.08 0.05 0.47 -0.75 4.56 4.41 2j96A1 TYR 129 HB2 -0.02 0.18 0.11 -0.04 3.06 3.29 2j96A1 TYR 129 HB3 -0.14 -0.02 -0.00 -0.04 2.98 2.78 2j96A1 TYR 129 HD2 0.11 0.06 -0.06 -0.04 7.15 7.22 2j96A1 TYR 129 HE2 0.16 -0.03 -0.09 -0.04 6.85 6.85 2j96A1 ILE 130 H 0.11 0.51 -0.04 -0.55 8.25 8.27 2j96A1 ILE 130 HA 0.01 0.02 0.40 -0.75 4.18 3.86 2j96A1 ILE 130 HB 0.08 0.10 0.11 -0.04 1.89 2.14 2j96A1 ILE 130 HG12 0.01 -0.01 0.01 -0.04 1.49 1.46 2j96A1 ILE 130 HG13 0.02 0.07 -0.02 -0.04 1.21 1.24 2j96A1 ILE 130 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.82 2j96A1 ILE 130 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.64 2j96A1 ALA 131 H 0.15 0.44 -0.31 -0.55 8.40 8.14 2j96A1 ALA 131 HA 0.13 0.02 0.31 -0.75 4.34 4.05 2j96A1 ALA 131 HB3 0.20 0.04 0.05 -0.04 1.41 1.65 2j96A1 ALA 132 H 0.09 0.27 -0.31 -0.55 8.40 7.90 2j96A1 ALA 132 HA 0.13 0.13 0.67 -0.75 4.34 4.51 2j96A1 ALA 132 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 2j96A1 LEU 133 H 0.05 0.50 -0.16 -0.55 8.37 8.22 2j96A1 LEU 133 HA 0.06 0.01 0.40 -0.75 4.35 4.06 2j96A1 LEU 133 HB2 -0.04 0.29 0.23 -0.04 1.64 2.08 2j96A1 LEU 133 HB3 -0.00 0.02 0.01 -0.04 1.64 1.62 2j96A1 LEU 133 HG -0.01 0.01 0.05 -0.04 1.64 1.65 2j96A1 LEU 133 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2j96A1 LEU 133 HD23 -0.37 0.00 -0.12 -0.04 0.89 0.36 2j96A1 GLU 134 H 0.07 0.49 -0.11 -0.55 8.60 8.50 2j96A1 GLU 134 HA -0.01 0.04 0.48 -0.75 4.29 4.05 2j96A1 GLU 134 HB2 0.08 0.09 0.06 -0.04 2.09 2.27 2j96A1 GLU 134 HB3 0.03 -0.04 0.00 -0.04 1.99 1.94 2j96A1 GLU 134 HG2 0.02 -0.05 0.00 -0.04 2.34 2.27 2j96A1 GLU 134 HG3 0.04 0.16 0.05 -0.04 2.34 2.54 2j96A1 PHE 135 H 0.17 0.27 -0.48 -0.55 8.34 7.75 2j96A1 PHE 135 HA -0.18 0.06 0.49 -0.75 4.62 4.24 2j96A1 PHE 135 HB2 -0.05 0.15 0.13 -0.04 3.15 3.35 2j96A1 PHE 135 HB3 -0.05 0.09 0.09 -0.04 3.06 3.15 2j96A1 PHE 135 HD2 -0.29 -0.02 -0.14 -0.04 7.28 6.79 2j96A1 PHE 135 HE2 -0.18 -0.03 -0.08 -0.04 7.38 7.04 2j96A1 PHE 135 HZ -0.11 -0.02 -0.02 -0.04 7.32 7.13 2j96A1 VAL 136 H 0.00 0.38 -0.18 -0.55 8.24 7.90 2j96A1 VAL 136 HA -0.46 0.10 0.41 -0.75 4.13 3.42 2j96A1 VAL 136 HB -0.26 -0.06 0.04 -0.04 2.12 1.81 2j96A1 VAL 136 HG13 0.12 0.07 -0.04 -0.04 0.97 1.08 2j96A1 VAL 136 HG23 0.06 0.01 -0.04 -0.04 0.95 0.94 2j96A1 ARG 137 H -0.18 0.17 -0.62 -0.55 8.46 7.27 2j96A1 ARG 137 HA -0.33 0.02 0.40 -0.75 4.34 3.67 2j96A1 ARG 137 HB2 -0.06 0.17 0.11 -0.04 1.90 2.07 2j96A1 ARG 137 HB3 -0.13 0.13 0.14 -0.04 1.80 1.90 2j96A1 ARG 137 HG2 -0.08 -0.06 0.00 -0.04 1.67 1.49 2j96A1 ARG 137 HG3 -0.01 -0.04 -0.03 -0.04 1.67 1.55 2j96A1 ARG 137 HD2 -0.11 0.07 -0.12 -0.04 3.22 3.02 2j96A1 ARG 137 HD3 -0.06 -0.05 -0.08 -0.04 3.22 2.99 2j96A1 ASP 138 H -0.30 0.50 -0.06 -0.55 8.40 7.99 2j96A1 ASP 138 HA -0.28 0.02 0.35 -0.75 4.63 3.97 2j96A1 ASP 138 HB2 -0.29 0.06 0.11 -0.04 2.71 2.56 2j96A1 ASP 138 HB3 -0.20 -0.05 0.06 -0.04 2.70 2.46 2j96A1 ASN 139 H -0.61 0.27 -0.50 -0.55 8.53 7.14 2j96A1 ASN 139 HA -0.35 0.06 0.56 -0.75 4.76 4.28 2j96A1 ASN 139 HB2 -0.35 -0.04 0.17 -0.04 2.88 2.62 2j96A1 ASN 139 HB3 -0.32 0.06 0.03 -0.04 2.79 2.52 2j96A1 ASN 139 HD21 -1.02 -0.01 -0.05 -0.04 7.03 5.90 2j96A1 ASN 139 HD22 -0.40 0.02 -0.23 -0.04 7.74 7.10 2j96A1 HIS 140 H -0.80 0.27 -0.07 -0.55 8.41 7.26 2j96A1 HIS 140 HA -1.07 0.15 0.65 -0.75 4.63 3.61 2j96A1 HIS 140 HB2 -1.03 -0.10 0.10 -0.04 3.26 2.19 2j96A1 HIS 140 HB3 -1.27 0.25 0.15 -0.04 3.20 2.29 2j96A1 HIS 140 HD2 -0.27 -0.03 -0.01 -0.04 6.97 6.62 2j96A1 HIS 140 HE1 -0.10 0.07 0.01 -0.04 7.75 7.69 2j96A1 GLY 141 H 0.01 0.10 -0.17 -0.55 8.43 7.83 2j96A1 GLY 141 HA2 0.02 0.03 0.22 -0.51 4.01 3.77 2j96A1 GLY 141 HA3 0.05 0.10 0.29 -0.51 4.01 3.94 2j96A1 LEU 142 H 0.08 0.01 -0.44 -0.55 8.37 7.47 2j96A1 LEU 142 HA -0.04 0.11 0.56 -0.75 4.35 4.23 2j96A1 LEU 142 HB2 -0.73 -0.01 -0.06 -0.04 1.64 0.79 2j96A1 LEU 142 HB3 -0.17 -0.08 -0.07 -0.04 1.64 1.28 2j96A1 LEU 142 HG -0.23 0.14 -0.20 -0.04 1.64 1.31 2j96A1 LEU 142 HD13 -0.30 -0.00 -0.07 -0.04 0.93 0.52 2j96A1 LEU 142 HD23 0.07 0.00 -0.07 -0.04 0.89 0.84 2j96A1 THR 143 H -0.02 0.20 0.20 -0.55 8.28 8.11 2j96A1 THR 143 HA 0.00 0.19 0.72 -0.75 4.39 4.55 2j96A1 THR 143 HB 0.01 0.15 -0.19 -0.04 4.32 4.24 2j96A1 THR 143 HG23 0.00 0.00 -0.05 -0.04 1.22 1.13 2j96A1 GLY 144 H 0.00 0.21 0.16 -0.55 8.43 8.25 2j96A1 GLY 144 HA2 0.00 0.13 0.35 -0.51 4.01 3.99 2j96A1 GLY 144 HA3 0.00 0.08 0.48 -0.51 4.01 4.06 2j96A1 ASP 145 H 0.01 0.22 0.21 -0.55 8.40 8.29 2j96A1 ASP 145 HA 0.01 0.11 0.54 -0.75 4.63 4.52 2j96A1 ASP 145 HB2 0.01 0.04 0.15 -0.04 2.71 2.87 2j96A1 ASP 145 HB3 0.01 0.04 0.13 -0.04 2.70 2.84 2j96A1 VAL 146 H 0.01 0.18 -0.19 -0.55 8.24 7.69 2j96A1 VAL 146 HA 0.04 0.18 0.53 -0.75 4.13 4.13 2j96A1 VAL 146 HB 0.01 0.15 0.16 -0.04 2.12 2.40 2j96A1 VAL 146 HG13 0.03 0.00 -0.12 -0.04 0.97 0.84 2j96A1 VAL 146 HG23 0.03 0.03 0.07 -0.04 0.95 1.04 2j96A1 ALA 147 H -0.01 0.26 -0.48 -0.55 8.40 7.63 2j96A1 ALA 147 HA -0.11 0.09 0.32 -0.75 4.34 3.88 2j96A1 ALA 147 HB3 -0.01 0.03 -0.30 -0.04 1.41 1.10 2j96A1 GLY 148 H 0.01 0.19 -0.43 -0.55 8.43 7.65 2j96A1 GLY 148 HA2 0.00 0.07 0.29 -0.51 4.01 3.86 2j96A1 GLY 148 HA3 -0.00 0.06 0.25 -0.51 4.01 3.81 2j96A1 GLU 149 H 0.03 0.45 -0.14 -0.55 8.60 8.39 2j96A1 GLU 149 HA -0.06 0.03 0.34 -0.75 4.29 3.85 2j96A1 GLU 149 HB2 0.09 0.08 0.12 -0.04 2.09 2.33 2j96A1 GLU 149 HB3 0.17 0.00 0.03 -0.04 1.99 2.16 2j96A1 GLU 149 HG2 0.04 0.11 0.11 -0.04 2.34 2.55 2j96A1 GLU 149 HG3 0.07 0.03 -0.06 -0.04 2.34 2.33 2j96A1 ALA 150 H 0.10 0.38 -0.27 -0.55 8.40 8.06 2j96A1 ALA 150 HA 0.23 0.02 0.32 -0.75 4.34 4.16 2j96A1 ALA 150 HB3 0.25 0.03 0.09 -0.04 1.41 1.74 2j96A1 ASN 151 H 0.07 0.69 -0.14 -0.55 8.53 8.61 2j96A1 ASN 151 HA 0.09 -0.01 0.37 -0.75 4.76 4.46 2j96A1 ASN 151 HB2 0.03 0.07 0.09 -0.04 2.88 3.03 2j96A1 ASN 151 HB3 0.03 -0.06 0.02 -0.04 2.79 2.74 2j96A1 ASN 151 HD21 0.12 -0.02 -0.05 -0.04 7.03 7.04 2j96A1 ASN 151 HD22 0.04 -0.06 -0.10 -0.04 7.74 7.59 2j96A1 THR 152 H -0.09 0.54 -0.23 -0.55 8.28 7.95 2j96A1 THR 152 HA -0.11 0.01 0.37 -0.75 4.39 3.90 2j96A1 THR 152 HB -0.60 0.15 0.17 -0.04 4.32 3.99 2j96A1 THR 152 HG23 -0.57 -0.02 -0.12 -0.04 1.22 0.46 2j96A1 TYR 153 H -0.21 0.51 -0.13 -0.55 8.29 7.91 2j96A1 TYR 153 HA 0.11 0.01 0.49 -0.75 4.56 4.42 2j96A1 TYR 153 HB2 0.01 0.14 0.10 -0.04 3.06 3.27 2j96A1 TYR 153 HB3 0.03 -0.05 0.07 -0.04 2.98 2.99 2j96A1 TYR 153 HD2 -0.05 0.02 -0.09 -0.04 7.15 6.99 2j96A1 TYR 153 HE2 -0.09 -0.06 -0.17 -0.04 6.85 6.49 2j96A1 ILE 154 H 0.15 0.54 -0.07 -0.55 8.25 8.32 2j96A1 ILE 154 HA 0.17 0.02 0.47 -0.75 4.18 4.10 2j96A1 ILE 154 HB 0.11 0.04 0.10 -0.04 1.89 2.10 2j96A1 ILE 154 HG12 0.25 -0.06 -0.00 -0.04 1.49 1.63 2j96A1 ILE 154 HG13 0.27 0.19 0.05 -0.04 1.21 1.68 2j96A1 ILE 154 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.84 2j96A1 ILE 154 HD13 0.24 -0.01 -0.16 -0.04 0.88 0.90 2j96A1 ASN 155 H 0.08 0.54 -0.26 -0.55 8.53 8.35 2j96A1 ASN 155 HA 0.04 0.02 0.46 -0.75 4.76 4.52 2j96A1 ASN 155 HB2 0.03 0.21 0.14 -0.04 2.88 3.22 2j96A1 ASN 155 HB3 0.03 -0.08 0.05 -0.04 2.79 2.75 2j96A1 ASN 155 HD21 0.00 -0.07 -0.03 -0.04 7.03 6.89 2j96A1 ASN 155 HD22 0.00 -0.01 -0.07 -0.04 7.74 7.62 2j96A1 TYR 156 H 0.22 0.20 -0.40 -0.55 8.29 7.75 2j96A1 TYR 156 HA 0.05 0.08 0.60 -0.75 4.56 4.53 2j96A1 TYR 156 HB2 0.09 0.11 0.10 -0.04 3.06 3.33 2j96A1 TYR 156 HB3 0.18 0.08 0.10 -0.04 2.98 3.30 2j96A1 TYR 156 HD2 0.09 0.03 -0.08 -0.04 7.15 7.14 2j96A1 TYR 156 HE2 0.06 -0.01 -0.06 -0.04 6.85 6.80 2j96A1 ALA 157 H 0.22 0.43 -0.17 -0.55 8.40 8.33 2j96A1 ALA 157 HA 0.17 0.02 0.38 -0.75 4.34 4.15 2j96A1 ALA 157 HB3 0.20 0.04 0.12 -0.04 1.41 1.73 2j96A1 ILE 158 H 0.04 0.44 -0.15 -0.55 8.25 8.03 2j96A1 ILE 158 HA -0.02 -0.01 0.24 -0.75 4.18 3.64 2j96A1 ILE 158 HB 0.01 0.05 0.11 -0.04 1.89 2.02 2j96A1 ILE 158 HG12 0.00 -0.05 0.05 -0.04 1.49 1.44 2j96A1 ILE 158 HG13 0.00 0.06 0.06 -0.04 1.21 1.29 2j96A1 ILE 158 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 2j96A1 ILE 158 HD13 0.02 -0.02 -0.18 -0.04 0.88 0.66 2j96A1 ASN 159 H -0.04 0.30 -0.46 -0.55 8.53 7.79 2j96A1 ASN 159 HA -0.06 -0.02 0.32 -0.75 4.76 4.25 2j96A1 ASN 159 HB2 -0.07 0.12 0.16 -0.04 2.88 3.05 2j96A1 ASN 159 HB3 -0.24 0.11 0.18 -0.04 2.79 2.79 2j96A1 ASN 159 HD21 -0.05 -0.04 -0.02 -0.04 7.03 6.88 2j96A1 ASN 159 HD22 -0.05 -0.01 0.01 -0.04 7.74 7.66 2j96A1 ALA 160 H -0.20 0.60 -0.07 -0.55 8.40 8.18 2j96A1 ALA 160 HA -0.15 0.01 0.41 -0.75 4.34 3.86 2j96A1 ALA 160 HB3 -0.16 -0.02 0.07 -0.04 1.41 1.27 2j96A1 LEU 161 H -0.04 0.41 -0.36 -0.55 8.37 7.83 2j96A1 LEU 161 HA -0.04 0.04 0.33 -0.75 4.35 3.92 2j96A1 LEU 161 HB2 -0.02 0.15 0.05 -0.04 1.64 1.77 2j96A1 LEU 161 HB3 -0.02 -0.13 0.05 -0.04 1.64 1.50 2j96A1 LEU 161 HG 0.05 0.07 -0.05 -0.04 1.64 1.67 2j96A1 LEU 161 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.71 2j96A1 LEU 161 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2j96A1 SER 162 H -0.05 0.37 -0.59 -0.55 8.46 7.64 2j96A1 SER 162 HA -0.03 0.04 0.34 -0.75 4.49 4.08 2j96A1 SER 162 HB2 -0.04 0.09 0.10 -0.04 3.95 4.06 2j96A1 SER 162 HB3 -0.03 -0.09 0.05 -0.04 3.93 3.83