============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 14 1.000 7.281 9.684 -24.395 -99.200 -91.000 TYR 25 0.840 20.001 2.959 -20.494 -99.200 -91.000 HIS 27 0.900 26.034 -6.737 -23.968 -99.200 -91.000 TYR 28 0.840 22.878 -8.634 -26.716 -99.200 -91.000 TYR 31 0.840 16.756 -2.041 -30.116 -99.200 -91.000 TRP 34 1.040 17.246 -3.511 -37.141 -99.200 -91.000 TRP6 34 1.020 16.746 -4.438 -39.263 -99.200 -91.000 TYR 43 0.840 8.568 1.260 -25.583 -99.200 -91.000 TYR 70 0.840 5.937 5.433 -20.864 -99.200 -91.000 PHE 71 1.000 7.121 5.115 -16.092 -99.200 -91.000 HIS 94 0.900 5.041 -13.377 -7.415 -99.200 -91.000 PHE 97 1.000 1.000 -3.293 -6.992 -99.200 -91.000 TRP 99 1.040 4.888 1.834 -5.755 -99.200 -91.000 TRP6 99 1.020 3.190 3.485 -5.873 -99.200 -91.000 TRP 103 1.040 14.831 10.678 -6.457 -99.200 -91.000 TRP6 103 1.020 15.073 8.465 -7.335 -99.200 -91.000 HIS 118 0.900 4.473 -10.318 -15.836 -99.200 -91.000 PHE 120 1.000 5.151 0.011 -20.477 -99.200 -91.000 PHE 122 1.000 2.038 3.084 -23.647 -99.200 -91.000 PHE 146 1.000 4.608 21.466 -4.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nj2B1 ASN 23 HA 0.00 -0.02 0.22 -0.75 4.76 4.21 3nj2B1 ASN 23 HB2 0.00 0.06 0.07 -0.04 2.88 2.97 3nj2B1 ASN 23 HB3 0.01 0.02 -0.08 -0.04 2.79 2.70 3nj2B1 ASN 23 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 3nj2B1 ASN 23 HD22 0.01 0.04 0.01 -0.04 7.74 7.75 3nj2B1 SER 24 H 0.01 0.31 0.13 -0.55 8.46 8.35 3nj2B1 SER 24 HA 0.01 0.06 0.47 -0.75 4.49 4.27 3nj2B1 SER 24 HB2 0.01 0.06 0.15 -0.04 3.95 4.12 3nj2B1 SER 24 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 3nj2B1 GLU 25 H 0.01 0.18 -0.04 -0.55 8.60 8.20 3nj2B1 GLU 25 HA 0.01 0.12 0.61 -0.75 4.29 4.28 3nj2B1 GLU 25 HB2 0.01 0.00 0.09 -0.04 2.09 2.15 3nj2B1 GLU 25 HB3 0.00 0.05 -0.07 -0.04 1.99 1.93 3nj2B1 GLU 25 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 3nj2B1 GLU 25 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 3nj2B1 THR 26 H 0.00 0.11 -0.29 -0.55 8.28 7.56 3nj2B1 THR 26 HA 0.00 0.08 0.39 -0.75 4.39 4.11 3nj2B1 THR 26 HB 0.00 -0.00 0.07 -0.04 4.32 4.35 3nj2B1 THR 26 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 3nj2B1 ASN 27 H 0.01 0.57 -0.09 -0.55 8.53 8.47 3nj2B1 ASN 27 HA 0.00 -0.01 0.45 -0.75 4.76 4.45 3nj2B1 ASN 27 HB2 0.01 0.10 0.13 -0.04 2.88 3.07 3nj2B1 ASN 27 HB3 0.01 -0.03 0.01 -0.04 2.79 2.74 3nj2B1 ASN 27 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 3nj2B1 ASN 27 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 3nj2B1 THR 28 H 0.01 0.40 -0.22 -0.55 8.28 7.92 3nj2B1 THR 28 HA 0.01 -0.02 0.41 -0.75 4.39 4.03 3nj2B1 THR 28 HB 0.01 0.13 0.15 -0.04 4.32 4.56 3nj2B1 THR 28 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.15 3nj2B1 LEU 29 H 0.00 0.48 -0.17 -0.55 8.37 8.13 3nj2B1 LEU 29 HA 0.00 0.06 0.43 -0.75 4.35 4.09 3nj2B1 LEU 29 HB2 0.00 0.05 0.15 -0.04 1.64 1.80 3nj2B1 LEU 29 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.57 3nj2B1 LEU 29 HG 0.00 -0.02 0.00 -0.04 1.64 1.59 3nj2B1 LEU 29 HD13 0.00 0.01 -0.07 -0.04 0.93 0.84 3nj2B1 LEU 29 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 3nj2B1 LEU 30 H 0.00 0.53 -0.18 -0.55 8.37 8.17 3nj2B1 LEU 30 HA -0.00 -0.01 0.34 -0.75 4.35 3.93 3nj2B1 LEU 30 HB2 0.00 0.04 0.11 -0.04 1.64 1.74 3nj2B1 LEU 30 HB3 -0.00 0.07 0.16 -0.04 1.64 1.83 3nj2B1 LEU 30 HG -0.00 -0.00 -0.17 -0.04 1.64 1.43 3nj2B1 LEU 30 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 3nj2B1 LEU 30 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.70 3nj2B1 VAL 31 H -0.01 0.54 -0.18 -0.55 8.24 8.04 3nj2B1 VAL 31 HA -0.03 -0.03 0.27 -0.75 4.13 3.58 3nj2B1 VAL 31 HB -0.01 0.05 0.09 -0.04 2.12 2.21 3nj2B1 VAL 31 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.61 3nj2B1 VAL 31 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 3nj2B1 GLU 32 H -0.01 0.45 -0.25 -0.55 8.60 8.25 3nj2B1 GLU 32 HA -0.02 0.06 0.38 -0.75 4.29 3.96 3nj2B1 GLU 32 HB2 -0.00 0.06 0.07 -0.04 2.09 2.17 3nj2B1 GLU 32 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.95 3nj2B1 GLU 32 HG2 -0.00 0.11 0.07 -0.04 2.34 2.48 3nj2B1 GLU 32 HG3 0.00 -0.06 -0.01 -0.04 2.34 2.24 3nj2B1 GLN 33 H -0.01 0.38 -0.16 -0.55 8.47 8.14 3nj2B1 GLN 33 HA -0.01 0.12 0.67 -0.75 4.36 4.39 3nj2B1 GLN 33 HB2 -0.00 0.05 0.09 -0.04 2.15 2.24 3nj2B1 GLN 33 HB3 -0.00 -0.07 -0.07 -0.04 2.02 1.84 3nj2B1 GLN 33 HG2 -0.00 -0.00 -0.01 -0.04 2.40 2.34 3nj2B1 GLN 33 HG3 -0.00 0.04 0.02 -0.04 2.39 2.40 3nj2B1 GLN 33 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 3nj2B1 GLN 33 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 3nj2B1 SER 34 H -0.01 0.53 0.04 -0.55 8.46 8.47 3nj2B1 SER 34 HA 0.01 0.11 0.48 -0.75 4.49 4.33 3nj2B1 SER 34 HB2 0.01 0.02 0.16 -0.04 3.95 4.10 3nj2B1 SER 34 HB3 -0.01 0.15 0.20 -0.04 3.93 4.23 3nj2B1 PRO 35 HA -0.02 0.14 0.44 -0.51 4.44 4.48 3nj2B1 PRO 35 HB2 0.03 -0.02 0.06 -0.04 2.28 2.30 3nj2B1 PRO 35 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 3nj2B1 PRO 35 HG2 0.01 0.03 0.10 -0.04 2.03 2.12 3nj2B1 PRO 35 HG3 -0.00 0.12 0.10 -0.04 2.03 2.21 3nj2B1 PRO 35 HD2 0.02 -0.01 0.24 -0.04 3.68 3.89 3nj2B1 PRO 35 HD3 0.00 0.32 0.28 -0.04 3.65 4.21 3nj2B1 PHE 36 H 0.11 0.10 -0.14 -0.55 8.34 7.86 3nj2B1 PHE 36 HA -0.08 0.16 0.50 -0.75 4.62 4.44 3nj2B1 PHE 36 HB2 -0.09 0.05 0.00 -0.04 3.15 3.08 3nj2B1 PHE 36 HB3 -0.09 -0.04 0.08 -0.04 3.06 2.98 3nj2B1 PHE 36 HD2 -0.14 0.01 -0.15 -0.04 7.28 6.95 3nj2B1 PHE 36 HE2 -0.28 0.05 -0.13 -0.04 7.38 6.98 3nj2B1 PHE 36 HZ -0.42 0.04 -0.01 -0.04 7.32 6.89 3nj2B1 LEU 37 H -0.02 0.08 -0.15 -0.55 8.37 7.74 3nj2B1 LEU 37 HA -0.44 0.03 0.42 -0.75 4.35 3.61 3nj2B1 LEU 37 HB2 -0.06 0.22 0.09 -0.04 1.64 1.85 3nj2B1 LEU 37 HB3 -0.11 -0.01 0.03 -0.04 1.64 1.51 3nj2B1 LEU 37 HG 0.05 -0.08 0.02 -0.04 1.64 1.59 3nj2B1 LEU 37 HD13 -0.01 0.03 -0.16 -0.04 0.93 0.75 3nj2B1 LEU 37 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.70 3nj2B1 GLN 38 H -0.11 0.60 -0.27 -0.55 8.47 8.15 3nj2B1 GLN 38 HA -0.10 0.01 0.62 -0.75 4.36 4.14 3nj2B1 GLN 38 HB2 -0.06 0.09 0.06 -0.04 2.15 2.20 3nj2B1 GLN 38 HB3 -0.06 -0.05 -0.02 -0.04 2.02 1.84 3nj2B1 GLN 38 HG2 -0.05 0.12 -0.12 -0.04 2.40 2.31 3nj2B1 GLN 38 HG3 -0.03 0.08 -0.10 -0.04 2.39 2.29 3nj2B1 GLN 38 HE21 -0.03 -0.17 -0.05 -0.04 6.97 6.68 3nj2B1 GLN 38 HE22 -0.04 0.50 0.02 -0.04 7.69 8.13 3nj2B1 SER 39 H -0.19 0.54 -0.16 -0.55 8.46 8.09 3nj2B1 SER 39 HA -0.11 0.02 0.48 -0.75 4.49 4.12 3nj2B1 SER 39 HB2 -0.12 0.10 0.18 -0.04 3.95 4.06 3nj2B1 SER 39 HB3 -0.34 0.05 0.15 -0.04 3.93 3.75 3nj2B1 LEU 40 H -0.55 0.50 -0.16 -0.55 8.37 7.63 3nj2B1 LEU 40 HA -0.28 0.04 0.30 -0.75 4.35 3.66 3nj2B1 LEU 40 HB2 -0.92 0.00 0.05 -0.04 1.64 0.73 3nj2B1 LEU 40 HB3 -0.50 0.07 0.13 -0.04 1.64 1.30 3nj2B1 LEU 40 HG -0.38 0.00 -0.23 -0.04 1.64 0.99 3nj2B1 LEU 40 HD13 -0.19 -0.00 -0.13 -0.04 0.93 0.56 3nj2B1 LEU 40 HD23 -0.73 -0.01 -0.06 -0.04 0.89 0.04 3nj2B1 VAL 41 H -0.21 0.68 -0.11 -0.55 8.24 8.06 3nj2B1 VAL 41 HA -0.10 -0.02 0.37 -0.75 4.13 3.63 3nj2B1 VAL 41 HB -0.08 0.12 0.14 -0.04 2.12 2.26 3nj2B1 VAL 41 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.77 3nj2B1 VAL 41 HG23 -0.09 0.05 0.03 -0.04 0.95 0.90 3nj2B1 GLN 42 H -0.09 0.64 -0.20 -0.55 8.47 8.27 3nj2B1 GLN 42 HA -0.02 -0.03 0.37 -0.75 4.36 3.92 3nj2B1 GLN 42 HB2 -0.05 0.02 0.10 -0.04 2.15 2.18 3nj2B1 GLN 42 HB3 -0.05 0.17 0.16 -0.04 2.02 2.26 3nj2B1 GLN 42 HG2 -0.02 -0.01 -0.23 -0.04 2.40 2.10 3nj2B1 GLN 42 HG3 -0.03 -0.05 0.01 -0.04 2.39 2.28 3nj2B1 GLN 42 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.87 3nj2B1 GLN 42 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.56 3nj2B1 GLN 43 H -0.03 0.49 -0.19 -0.55 8.47 8.19 3nj2B1 GLN 43 HA 0.13 0.02 0.41 -0.75 4.36 4.17 3nj2B1 GLN 43 HB2 0.03 0.10 0.11 -0.04 2.15 2.34 3nj2B1 GLN 43 HB3 0.15 -0.09 -0.00 -0.04 2.02 2.04 3nj2B1 GLN 43 HG2 -0.01 0.16 0.01 -0.04 2.40 2.52 3nj2B1 GLN 43 HG3 0.01 -0.05 -0.23 -0.04 2.39 2.07 3nj2B1 GLN 43 HE21 0.06 -0.02 -0.07 -0.04 6.97 6.90 3nj2B1 GLN 43 HE22 0.01 0.02 -0.08 -0.04 7.69 7.60 3nj2B1 ILE 44 H 0.02 0.60 -0.11 -0.55 8.25 8.21 3nj2B1 ILE 44 HA 0.15 -0.01 0.27 -0.75 4.18 3.83 3nj2B1 ILE 44 HB -0.08 0.06 0.08 -0.04 1.89 1.91 3nj2B1 ILE 44 HG12 0.07 0.14 -0.00 -0.04 1.49 1.65 3nj2B1 ILE 44 HG13 0.12 -0.02 -0.11 -0.04 1.21 1.16 3nj2B1 ILE 44 HG23 -0.30 -0.00 -0.12 -0.04 0.93 0.46 3nj2B1 ILE 44 HD13 0.27 -0.02 -0.04 -0.04 0.88 1.05 3nj2B1 ARG 45 H 0.02 0.61 -0.25 -0.55 8.46 8.28 3nj2B1 ARG 45 HA 0.17 -0.06 0.34 -0.75 4.34 4.04 3nj2B1 ARG 45 HB2 0.02 0.14 0.04 -0.04 1.90 2.06 3nj2B1 ARG 45 HB3 0.05 -0.07 -0.02 -0.04 1.80 1.72 3nj2B1 ARG 45 HG2 0.08 -0.10 -0.08 -0.04 1.67 1.52 3nj2B1 ARG 45 HG3 -0.01 0.19 0.00 -0.04 1.67 1.81 3nj2B1 ARG 45 HD2 0.01 0.01 -0.10 -0.04 3.22 3.10 3nj2B1 ARG 45 HD3 0.05 -0.02 -0.08 -0.04 3.22 3.12 3nj2B1 ALA 46 H 0.04 0.44 -0.35 -0.55 8.40 7.98 3nj2B1 ALA 46 HA -0.11 0.02 0.49 -0.75 4.34 3.98 3nj2B1 ALA 46 HB3 -0.19 0.02 0.10 -0.04 1.41 1.30 3nj2B1 TYR 47 H 0.17 0.40 -0.52 -0.55 8.29 7.79 3nj2B1 TYR 47 HA 0.05 0.12 0.82 -0.75 4.56 4.80 3nj2B1 TYR 47 HB2 0.08 0.08 0.10 -0.04 3.06 3.28 3nj2B1 TYR 47 HB3 0.06 -0.10 0.15 -0.04 2.98 3.05 3nj2B1 TYR 47 HD2 0.03 0.13 -0.02 -0.04 7.15 7.26 3nj2B1 TYR 47 HE2 0.02 -0.03 -0.04 -0.04 6.85 6.76 3nj2B1 ASP 48 H 0.06 0.37 -0.41 -0.55 8.40 7.87 3nj2B1 ASP 48 HA 0.14 0.09 0.81 -0.75 4.63 4.92 3nj2B1 ASP 48 HB2 0.31 0.23 -0.06 -0.04 2.71 3.15 3nj2B1 ASP 48 HB3 0.12 0.22 0.16 -0.04 2.70 3.15 3nj2B1 HIS 49 H -0.01 0.21 0.04 -0.55 8.41 8.11 3nj2B1 HIS 49 HA -0.13 0.13 0.28 -0.75 4.63 4.16 3nj2B1 HIS 49 HB2 -0.23 0.05 0.09 -0.04 3.26 3.13 3nj2B1 HIS 49 HB3 -0.76 -0.07 0.16 -0.04 3.20 2.48 3nj2B1 HIS 49 HD2 -0.10 0.03 0.02 -0.04 6.97 6.87 3nj2B1 HIS 49 HE1 0.03 -0.00 -0.04 -0.04 7.75 7.69 3nj2B1 TYR 50 H -0.54 0.03 -0.03 -0.55 8.29 7.20 3nj2B1 TYR 50 HA -0.29 0.19 0.41 -0.75 4.56 4.11 3nj2B1 TYR 50 HB2 -0.06 -0.04 -0.05 -0.04 3.06 2.87 3nj2B1 TYR 50 HB3 -0.08 0.06 0.10 -0.04 2.98 3.02 3nj2B1 TYR 50 HD2 -0.02 0.00 0.01 -0.04 7.15 7.10 3nj2B1 TYR 50 HE2 0.13 0.02 0.01 -0.04 6.85 6.97 3nj2B1 GLY 51 H -0.01 0.33 -0.52 -0.55 8.43 7.68 3nj2B1 GLY 51 HA2 0.03 0.08 0.31 -0.51 4.01 3.91 3nj2B1 GLY 51 HA3 0.01 0.17 0.65 -0.51 4.01 4.32 3nj2B1 VAL 52 H 0.01 0.04 -0.14 -0.55 8.24 7.60 3nj2B1 VAL 52 HA 0.04 0.19 0.18 -0.75 4.13 3.79 3nj2B1 VAL 52 HB -0.04 0.04 0.04 -0.04 2.12 2.12 3nj2B1 VAL 52 HG13 0.07 -0.01 -0.05 -0.04 0.97 0.93 3nj2B1 VAL 52 HG23 -0.54 -0.00 -0.11 -0.04 0.95 0.26 3nj2B1 TYR 53 H 0.07 0.07 -0.31 -0.55 8.29 7.57 3nj2B1 TYR 53 HA 0.44 0.18 0.64 -0.75 4.56 5.06 3nj2B1 TYR 53 HB2 0.12 0.05 -0.05 -0.04 3.06 3.14 3nj2B1 TYR 53 HB3 0.17 0.03 0.01 -0.04 2.98 3.15 3nj2B1 TYR 53 HD2 0.15 0.04 -0.11 -0.04 7.15 7.18 3nj2B1 TYR 53 HE2 0.09 0.06 -0.06 -0.04 6.85 6.90 3nj2B1 ARG 54 H 0.09 0.30 -0.37 -0.55 8.46 7.92 3nj2B1 ARG 54 HA 0.06 0.06 0.15 -0.75 4.34 3.85 3nj2B1 ARG 54 HB2 -0.02 0.18 0.13 -0.04 1.90 2.14 3nj2B1 ARG 54 HB3 -0.03 -0.01 0.01 -0.04 1.80 1.73 3nj2B1 ARG 54 HG2 0.02 0.01 0.05 -0.04 1.67 1.71 3nj2B1 ARG 54 HG3 0.04 -0.14 0.06 -0.04 1.67 1.59 3nj2B1 ARG 54 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.18 3nj2B1 ARG 54 HD3 -0.00 0.01 0.06 -0.04 3.22 3.24 3nj2B1 THR 55 H -0.25 0.11 -0.39 -0.55 8.28 7.20 3nj2B1 THR 55 HA -0.21 0.21 0.62 -0.75 4.39 4.26 3nj2B1 THR 55 HB -0.48 -0.03 0.12 -0.04 4.32 3.89 3nj2B1 THR 55 HG23 -0.23 0.00 -0.08 -0.04 1.22 0.88 3nj2B1 TRP 56 H 0.06 0.57 -0.22 -0.55 7.97 7.83 3nj2B1 TRP 56 HA 0.04 0.14 0.84 -0.75 4.62 4.89 3nj2B1 TRP 56 HB2 0.13 0.08 0.00 -0.04 3.23 3.40 3nj2B1 TRP 56 HB3 0.07 -0.12 0.05 -0.04 3.23 3.19 3nj2B1 TRP 56 HD1 0.12 0.08 0.11 -0.04 7.22 7.49 3nj2B1 TRP 56 HE1 0.02 0.06 0.01 -0.04 10.20 10.24 3nj2B1 TRP 56 HE3 0.04 -0.07 0.02 -0.04 7.59 7.54 3nj2B1 TRP 56 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.38 3nj2B1 TRP 56 HZ3 0.02 -0.02 -0.01 -0.04 7.13 7.08 3nj2B1 TRP 56 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 3nj2B1 THR 57 H 0.31 0.07 0.15 -0.55 8.28 8.26 3nj2B1 THR 57 HA 0.10 0.22 0.55 -0.75 4.39 4.51 3nj2B1 THR 57 HB 0.07 -0.08 0.13 -0.04 4.32 4.41 3nj2B1 THR 57 HG23 0.11 0.05 0.08 -0.04 1.22 1.41 3nj2B1 ASP 58 H 0.05 0.20 0.16 -0.55 8.40 8.26 3nj2B1 ASP 58 HA 0.02 0.16 0.41 -0.75 4.63 4.47 3nj2B1 ASP 58 HB2 0.01 -0.05 0.03 -0.04 2.71 2.66 3nj2B1 ASP 58 HB3 -0.02 0.06 -0.05 -0.04 2.70 2.66 3nj2B1 GLU 59 H 0.04 0.08 -0.21 -0.55 8.60 7.95 3nj2B1 GLU 59 HA 0.01 0.09 0.32 -0.75 4.29 3.96 3nj2B1 GLU 59 HB2 0.04 -0.05 0.03 -0.04 2.09 2.07 3nj2B1 GLU 59 HB3 0.02 0.04 -0.07 -0.04 1.99 1.95 3nj2B1 GLU 59 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 3nj2B1 GLU 59 HG3 0.01 0.04 -0.03 -0.04 2.34 2.32 3nj2B1 LEU 60 H 0.06 0.09 -0.30 -0.55 8.37 7.67 3nj2B1 LEU 60 HA -0.01 0.07 0.44 -0.75 4.35 4.09 3nj2B1 LEU 60 HB2 0.05 -0.11 0.08 -0.04 1.64 1.62 3nj2B1 LEU 60 HB3 0.11 0.14 -0.01 -0.04 1.64 1.84 3nj2B1 LEU 60 HG -0.21 0.06 -0.12 -0.04 1.64 1.34 3nj2B1 LEU 60 HD13 -0.14 -0.00 0.03 -0.04 0.93 0.77 3nj2B1 LEU 60 HD23 -0.59 -0.00 -0.01 -0.04 0.89 0.24 3nj2B1 VAL 61 H 0.04 0.38 -0.29 -0.55 8.24 7.83 3nj2B1 VAL 61 HA -0.11 0.04 0.36 -0.75 4.13 3.67 3nj2B1 VAL 61 HB -0.05 0.05 0.11 -0.04 2.12 2.19 3nj2B1 VAL 61 HG13 -0.42 -0.00 -0.09 -0.04 0.97 0.41 3nj2B1 VAL 61 HG23 0.11 0.02 -0.08 -0.04 0.95 0.95 3nj2B1 ILE 62 H 0.00 0.27 -0.37 -0.55 8.25 7.61 3nj2B1 ILE 62 HA 0.14 0.12 0.17 -0.75 4.18 3.86 3nj2B1 ILE 62 HB 0.02 0.04 -0.14 -0.04 1.89 1.77 3nj2B1 ILE 62 HG12 -0.08 -0.02 -0.08 -0.04 1.49 1.27 3nj2B1 ILE 62 HG13 -0.03 0.34 0.04 -0.04 1.21 1.52 3nj2B1 ILE 62 HG23 -0.10 -0.04 -0.01 -0.04 0.93 0.74 3nj2B1 ILE 62 HD13 -0.10 -0.02 -0.05 -0.04 0.88 0.67 3nj2B1 ALA 63 H 0.04 0.29 -0.31 -0.55 8.40 7.87 3nj2B1 ALA 63 HA 0.06 -0.08 0.39 -0.75 4.34 3.95 3nj2B1 ALA 63 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3nj2B1 PRO 64 HA 0.01 0.10 0.37 -0.51 4.44 4.40 3nj2B1 PRO 64 HB2 -0.09 0.03 -0.12 -0.04 2.28 2.06 3nj2B1 PRO 64 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 3nj2B1 PRO 64 HG2 0.06 0.04 -0.01 -0.04 2.03 2.08 3nj2B1 PRO 64 HG3 0.02 -0.03 -0.01 -0.04 2.03 1.97 3nj2B1 PRO 64 HD2 0.09 0.24 -0.22 -0.04 3.68 3.75 3nj2B1 PRO 64 HD3 0.04 0.25 -0.08 -0.04 3.65 3.81 3nj2B1 TYR 65 H 0.27 0.50 -0.42 -0.55 8.29 8.08 3nj2B1 TYR 65 HA 0.11 0.12 0.62 -0.75 4.56 4.65 3nj2B1 TYR 65 HB2 0.05 0.20 0.00 -0.04 3.06 3.27 3nj2B1 TYR 65 HB3 0.12 -0.14 -0.05 -0.04 2.98 2.87 3nj2B1 TYR 65 HD2 0.17 0.05 -0.00 -0.04 7.15 7.32 3nj2B1 TYR 65 HE2 0.24 0.04 -0.07 -0.04 6.85 7.02 3nj2B1 VAL 66 H 0.12 0.58 -0.16 -0.55 8.24 8.23 3nj2B1 VAL 66 HA 0.11 0.19 0.88 -0.75 4.13 4.56 3nj2B1 VAL 66 HB 0.06 0.09 0.10 -0.04 2.12 2.33 3nj2B1 VAL 66 HG13 0.04 -0.06 -0.31 -0.04 0.97 0.60 3nj2B1 VAL 66 HG23 0.09 -0.03 -0.28 -0.04 0.95 0.69 3nj2B1 ILE 67 H 0.02 0.61 0.09 -0.55 8.25 8.43 3nj2B1 ILE 67 HA 0.00 0.16 0.83 -0.75 4.18 4.42 3nj2B1 ILE 67 HB -0.04 -0.04 -0.13 -0.04 1.89 1.63 3nj2B1 ILE 67 HG12 -0.01 -0.00 -0.18 -0.04 1.49 1.26 3nj2B1 ILE 67 HG13 -0.00 -0.07 -0.70 -0.04 1.21 0.39 3nj2B1 ILE 67 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.71 3nj2B1 ILE 67 HD13 -0.03 0.03 -0.10 -0.04 0.88 0.73 3nj2B1 PRO 68 HA -0.00 0.06 0.49 -0.51 4.44 4.48 3nj2B1 PRO 68 HB2 -0.01 -0.16 0.08 -0.04 2.28 2.15 3nj2B1 PRO 68 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 3nj2B1 PRO 68 HG2 -0.00 0.06 0.09 -0.04 2.03 2.13 3nj2B1 PRO 68 HG3 0.00 0.08 0.09 -0.04 2.03 2.15 3nj2B1 PRO 68 HD2 -0.01 0.09 0.16 -0.04 3.68 3.88 3nj2B1 PRO 68 HD3 0.00 0.26 0.20 -0.04 3.65 4.07 3nj2B1 LYS 69 H -0.01 0.14 0.21 -0.55 8.42 8.20 3nj2B1 LYS 69 HA -0.04 0.15 0.29 -0.75 4.32 3.97 3nj2B1 LYS 69 HB2 -0.02 -0.00 0.19 -0.04 1.87 2.00 3nj2B1 LYS 69 HB3 -0.01 -0.05 0.16 -0.04 1.79 1.84 3nj2B1 LYS 69 HG2 -0.03 0.03 -0.03 -0.04 1.46 1.39 3nj2B1 LYS 69 HG3 -0.03 0.02 0.05 -0.04 1.46 1.46 3nj2B1 LYS 69 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 3nj2B1 LYS 69 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.64 3nj2B1 LYS 69 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 3nj2B1 LYS 69 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 3nj2B1 LYS 70 H -0.01 0.02 -0.28 -0.55 8.42 7.60 3nj2B1 LYS 70 HA -0.02 0.10 0.25 -0.75 4.32 3.89 3nj2B1 LYS 70 HB2 -0.01 0.01 0.05 -0.04 1.87 1.88 3nj2B1 LYS 70 HB3 -0.01 -0.06 0.06 -0.04 1.79 1.74 3nj2B1 LYS 70 HG2 -0.01 -0.00 -0.08 -0.04 1.46 1.33 3nj2B1 LYS 70 HG3 -0.01 0.06 -0.29 -0.04 1.46 1.18 3nj2B1 LYS 70 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 3nj2B1 LYS 70 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 3nj2B1 LYS 70 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3nj2B1 LYS 70 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 3nj2B1 LYS 71 H -0.01 0.07 -0.17 -0.55 8.42 7.76 3nj2B1 LYS 71 HA -0.01 0.05 0.41 -0.75 4.32 4.02 3nj2B1 LYS 71 HB2 -0.01 -0.09 0.08 -0.04 1.87 1.81 3nj2B1 LYS 71 HB3 -0.01 0.10 0.03 -0.04 1.79 1.87 3nj2B1 LYS 71 HG2 -0.01 0.06 -0.16 -0.04 1.46 1.31 3nj2B1 LYS 71 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.39 3nj2B1 LYS 71 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 3nj2B1 LYS 71 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 3nj2B1 LYS 71 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3nj2B1 LYS 71 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.94 3nj2B1 ARG 72 H -0.02 0.55 -0.28 -0.55 8.46 8.15 3nj2B1 ARG 72 HA -0.03 0.06 0.32 -0.75 4.34 3.94 3nj2B1 ARG 72 HB2 -0.05 0.04 -0.17 -0.04 1.90 1.68 3nj2B1 ARG 72 HB3 -0.06 0.00 -0.07 -0.04 1.80 1.64 3nj2B1 ARG 72 HG2 -0.06 0.14 -0.04 -0.04 1.67 1.66 3nj2B1 ARG 72 HG3 -0.06 -0.07 -0.16 -0.04 1.67 1.34 3nj2B1 ARG 72 HD2 -0.20 0.15 -0.31 -0.04 3.22 2.82 3nj2B1 ARG 72 HD3 -0.12 -0.05 -0.32 -0.04 3.22 2.69 3nj2B1 ARG 73 H -0.03 0.53 -0.11 -0.55 8.46 8.30 3nj2B1 ARG 73 HA -0.03 0.02 0.33 -0.75 4.34 3.91 3nj2B1 ARG 73 HB2 -0.02 -0.06 0.09 -0.04 1.90 1.87 3nj2B1 ARG 73 HB3 -0.02 -0.00 0.10 -0.04 1.80 1.83 3nj2B1 ARG 73 HG2 -0.02 0.14 0.14 -0.04 1.67 1.90 3nj2B1 ARG 73 HG3 -0.02 0.02 -0.17 -0.04 1.67 1.46 3nj2B1 ARG 73 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.10 3nj2B1 ARG 73 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 3nj2B1 GLU 74 H -0.02 0.24 -0.67 -0.55 8.60 7.61 3nj2B1 GLU 74 HA -0.02 0.07 0.53 -0.75 4.29 4.12 3nj2B1 GLU 74 HB2 -0.01 0.12 0.11 -0.04 2.09 2.26 3nj2B1 GLU 74 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.92 3nj2B1 GLU 74 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.24 3nj2B1 GLU 74 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.20 3nj2B1 ILE 75 H -0.01 0.49 -0.21 -0.55 8.25 7.97 3nj2B1 ILE 75 HA 0.00 -0.04 0.69 -0.75 4.18 4.07 3nj2B1 ILE 75 HB 0.01 0.10 0.03 -0.04 1.89 1.99 3nj2B1 ILE 75 HG12 0.01 -0.11 0.02 -0.04 1.49 1.37 3nj2B1 ILE 75 HG13 -0.00 0.15 0.06 -0.04 1.21 1.37 3nj2B1 ILE 75 HG23 0.06 0.04 -0.20 -0.04 0.93 0.79 3nj2B1 ILE 75 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 3nj2B1 SER 76 H -0.00 0.08 0.16 -0.55 8.46 8.16 3nj2B1 SER 76 HA -0.05 0.11 0.48 -0.75 4.49 4.28 3nj2B1 SER 76 HB2 -0.02 0.09 0.12 -0.04 3.95 4.10 3nj2B1 SER 76 HB3 -0.00 0.00 0.14 -0.04 3.93 4.03 3nj2B1 LEU 77 H -0.13 0.16 0.17 -0.55 8.37 8.03 3nj2B1 LEU 77 HA -0.91 0.16 0.75 -0.75 4.35 3.60 3nj2B1 LEU 77 HB2 -0.17 -0.02 0.10 -0.04 1.64 1.51 3nj2B1 LEU 77 HB3 -0.35 0.05 0.14 -0.04 1.64 1.44 3nj2B1 LEU 77 HG -0.12 0.11 0.01 -0.04 1.64 1.60 3nj2B1 LEU 77 HD13 -0.08 0.01 0.06 -0.04 0.93 0.87 3nj2B1 LEU 77 HD23 -0.12 0.00 -0.14 -0.04 0.89 0.59 3nj2B1 GLU 78 H -0.08 -0.05 -0.23 -0.55 8.60 7.69 3nj2B1 GLU 78 HA -0.02 0.13 0.43 -0.75 4.29 4.09 3nj2B1 GLU 78 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.07 3nj2B1 GLU 78 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 3nj2B1 GLU 78 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.33 3nj2B1 GLU 78 HG3 -0.03 -0.06 0.01 -0.04 2.34 2.22 3nj2B1 GLY 79 H 0.08 -0.01 -0.13 -0.55 8.43 7.82 3nj2B1 GLY 79 HA2 0.08 -0.05 0.51 -0.51 4.01 4.04 3nj2B1 GLY 79 HA3 0.12 0.07 0.38 -0.51 4.01 4.07 3nj2B1 ASP 80 H 0.10 0.00 0.15 -0.55 8.40 8.10 3nj2B1 ASP 80 HA 0.14 0.09 0.50 -0.75 4.63 4.60 3nj2B1 ASP 80 HB2 0.05 -0.04 0.09 -0.04 2.71 2.76 3nj2B1 ASP 80 HB3 0.03 0.09 -0.07 -0.04 2.70 2.71 3nj2B1 ILE 81 H -0.08 0.09 -0.06 -0.55 8.25 7.64 3nj2B1 ILE 81 HA -0.50 0.09 0.27 -0.75 4.18 3.29 3nj2B1 ILE 81 HB -0.44 -0.02 -0.05 -0.04 1.89 1.34 3nj2B1 ILE 81 HG12 -0.16 0.12 -0.22 -0.04 1.49 1.19 3nj2B1 ILE 81 HG13 -0.39 0.00 -0.09 -0.04 1.21 0.70 3nj2B1 ILE 81 HG23 -0.10 -0.01 -0.12 -0.04 0.93 0.66 3nj2B1 ILE 81 HD13 -0.15 -0.01 -0.30 -0.04 0.88 0.37 3nj2B1 ASP 82 H -0.06 0.15 0.14 -0.55 8.40 8.08 3nj2B1 ASP 82 HA -0.00 0.16 0.54 -0.75 4.63 4.58 3nj2B1 ASP 82 HB2 0.01 0.12 0.18 -0.04 2.71 2.98 3nj2B1 ASP 82 HB3 -0.01 -0.04 0.18 -0.04 2.70 2.79 3nj2B1 PRO 83 HA -0.02 0.10 0.42 -0.51 4.44 4.44 3nj2B1 PRO 83 HB2 0.02 0.00 0.00 -0.04 2.28 2.27 3nj2B1 PRO 83 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 3nj2B1 PRO 83 HG2 0.01 0.04 0.08 -0.04 2.03 2.13 3nj2B1 PRO 83 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 3nj2B1 PRO 83 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 3nj2B1 PRO 83 HD3 0.00 0.29 0.21 -0.04 3.65 4.11 3nj2B1 THR 84 H 0.02 0.12 -0.22 -0.55 8.28 7.64 3nj2B1 THR 84 HA 0.04 0.13 0.62 -0.75 4.39 4.43 3nj2B1 THR 84 HB 0.03 -0.01 0.04 -0.04 4.32 4.33 3nj2B1 THR 84 HG23 0.06 0.03 -0.11 -0.04 1.22 1.16 3nj2B1 THR 85 H -0.01 0.09 -0.18 -0.55 8.28 7.63 3nj2B1 THR 85 HA -0.03 0.12 0.44 -0.75 4.39 4.17 3nj2B1 THR 85 HB -0.05 0.03 0.07 -0.04 4.32 4.31 3nj2B1 THR 85 HG23 0.00 0.04 -0.06 -0.04 1.22 1.16 3nj2B1 LYS 86 H -0.05 0.57 -0.20 -0.55 8.42 8.19 3nj2B1 LYS 86 HA -0.10 0.01 0.36 -0.75 4.32 3.85 3nj2B1 LYS 86 HB2 -0.07 0.00 -0.04 -0.04 1.87 1.72 3nj2B1 LYS 86 HB3 -0.04 0.10 0.09 -0.04 1.79 1.90 3nj2B1 LYS 86 HG2 -0.03 0.01 -0.20 -0.04 1.46 1.19 3nj2B1 LYS 86 HG3 -0.05 -0.06 -0.02 -0.04 1.46 1.29 3nj2B1 LYS 86 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.55 3nj2B1 LYS 86 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 3nj2B1 LYS 86 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 3nj2B1 LYS 86 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.85 3nj2B1 LEU 87 H -0.01 0.42 -0.32 -0.55 8.37 7.90 3nj2B1 LEU 87 HA -0.02 -0.02 0.39 -0.75 4.35 3.94 3nj2B1 LEU 87 HB2 0.02 0.04 0.16 -0.04 1.64 1.83 3nj2B1 LEU 87 HB3 0.04 0.10 0.20 -0.04 1.64 1.95 3nj2B1 LEU 87 HG 0.07 -0.00 -0.08 -0.04 1.64 1.58 3nj2B1 LEU 87 HD13 -0.07 -0.02 0.06 -0.04 0.93 0.86 3nj2B1 LEU 87 HD23 0.12 0.03 0.08 -0.04 0.89 1.08 3nj2B1 ARG 88 H -0.02 0.52 -0.18 -0.55 8.46 8.23 3nj2B1 ARG 88 HA 0.13 0.01 0.42 -0.75 4.34 4.15 3nj2B1 ARG 88 HB2 -0.10 0.13 0.11 -0.04 1.90 2.01 3nj2B1 ARG 88 HB3 -0.35 -0.06 -0.08 -0.04 1.80 1.26 3nj2B1 ARG 88 HG2 -0.16 -0.04 -0.01 -0.04 1.67 1.42 3nj2B1 ARG 88 HG3 -0.09 0.10 0.00 -0.04 1.67 1.64 3nj2B1 ARG 88 HD2 -1.25 -0.06 -0.19 -0.04 3.22 1.68 3nj2B1 ARG 88 HD3 -0.28 -0.03 -0.15 -0.04 3.22 2.72 3nj2B1 ILE 89 H -0.16 0.54 -0.19 -0.55 8.25 7.89 3nj2B1 ILE 89 HA -0.49 0.01 0.36 -0.75 4.18 3.30 3nj2B1 ILE 89 HB -0.17 0.14 0.10 -0.04 1.89 1.92 3nj2B1 ILE 89 HG12 -1.84 -0.05 -0.03 -0.04 1.49 -0.47 3nj2B1 ILE 89 HG13 -0.49 0.27 0.04 -0.04 1.21 1.00 3nj2B1 ILE 89 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.71 3nj2B1 ILE 89 HD13 -0.21 0.00 -0.10 -0.04 0.88 0.53 3nj2B1 LEU 90 H -0.00 0.62 -0.11 -0.55 8.37 8.34 3nj2B1 LEU 90 HA 0.12 -0.05 0.34 -0.75 4.35 4.01 3nj2B1 LEU 90 HB2 -0.02 0.09 0.11 -0.04 1.64 1.78 3nj2B1 LEU 90 HB3 -0.07 0.13 0.13 -0.04 1.64 1.79 3nj2B1 LEU 90 HG -0.13 0.01 -0.05 -0.04 1.64 1.43 3nj2B1 LEU 90 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 3nj2B1 LEU 90 HD23 -0.07 0.00 -0.01 -0.04 0.89 0.78 3nj2B1 CYS 91 H 0.09 0.65 -0.23 -0.55 8.50 8.46 3nj2B1 CYS 91 HA 0.03 -0.00 0.12 -0.75 4.58 3.97 3nj2B1 CYS 91 HB2 0.23 0.11 0.12 -0.04 2.97 3.39 3nj2B1 CYS 91 HB3 0.13 -0.05 -0.05 -0.04 2.97 2.96 3nj2B1 TYR 92 H 0.32 0.58 -0.16 -0.55 8.29 8.48 3nj2B1 TYR 92 HA 0.01 -0.03 0.45 -0.75 4.56 4.24 3nj2B1 TYR 92 HB2 0.40 0.06 0.11 -0.04 3.06 3.59 3nj2B1 TYR 92 HB3 -0.02 0.19 0.19 -0.04 2.98 3.30 3nj2B1 TYR 92 HD2 -0.72 0.02 -0.05 -0.04 7.15 6.35 3nj2B1 TYR 92 HE2 -0.26 -0.00 -0.05 -0.04 6.85 6.50 3nj2B1 PHE 93 H 0.25 0.58 -0.12 -0.55 8.34 8.49 3nj2B1 PHE 93 HA -0.00 0.01 0.42 -0.75 4.62 4.29 3nj2B1 PHE 93 HB2 0.09 0.10 0.02 -0.04 3.15 3.32 3nj2B1 PHE 93 HB3 0.08 -0.03 -0.07 -0.04 3.06 3.00 3nj2B1 PHE 93 HD2 0.11 0.09 -0.07 -0.04 7.28 7.36 3nj2B1 PHE 93 HE2 0.18 -0.01 -0.07 -0.04 7.38 7.44 3nj2B1 PHE 93 HZ 0.34 0.00 -0.07 -0.04 7.32 7.55 3nj2B1 ARG 94 H 0.11 0.73 -0.10 -0.55 8.46 8.65 3nj2B1 ARG 94 HA 0.05 0.01 0.54 -0.75 4.34 4.19 3nj2B1 ARG 94 HB2 0.03 0.10 0.06 -0.04 1.90 2.05 3nj2B1 ARG 94 HB3 0.06 -0.03 -0.06 -0.04 1.80 1.72 3nj2B1 ARG 94 HG2 0.00 -0.04 0.00 -0.04 1.67 1.60 3nj2B1 ARG 94 HG3 0.02 0.03 -0.01 -0.04 1.67 1.66 3nj2B1 ARG 94 HD2 -0.20 -0.01 -0.31 -0.04 3.22 2.66 3nj2B1 ARG 94 HD3 -0.12 0.01 -0.08 -0.04 3.22 2.98 3nj2B1 ALA 95 H -0.01 0.57 -0.29 -0.55 8.40 8.13 3nj2B1 ALA 95 HA -0.07 0.05 0.36 -0.75 4.34 3.93 3nj2B1 ALA 95 HB3 -0.24 0.05 -0.01 -0.04 1.41 1.17 3nj2B1 ILE 96 H -0.02 0.42 -0.19 -0.55 8.25 7.91 3nj2B1 ILE 96 HA 0.07 0.01 0.37 -0.75 4.18 3.88 3nj2B1 ILE 96 HB -0.00 0.12 0.15 -0.04 1.89 2.12 3nj2B1 ILE 96 HG12 -0.25 0.06 0.07 -0.04 1.49 1.33 3nj2B1 ILE 96 HG13 -0.12 0.05 0.05 -0.04 1.21 1.15 3nj2B1 ILE 96 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.69 3nj2B1 ILE 96 HD13 -0.68 -0.03 -0.08 -0.04 0.88 0.05 3nj2B1 ALA 97 H 0.05 0.48 -0.22 -0.55 8.40 8.16 3nj2B1 ALA 97 HA 0.02 -0.01 0.21 -0.75 4.34 3.81 3nj2B1 ALA 97 HB3 0.01 0.03 0.02 -0.04 1.41 1.44 3nj2B1 ALA 98 H 0.01 0.63 -0.26 -0.55 8.40 8.22 3nj2B1 ALA 98 HA -0.01 -0.00 0.38 -0.75 4.34 3.95 3nj2B1 ALA 98 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 3nj2B1 LEU 99 H 0.01 0.45 -0.28 -0.55 8.37 8.00 3nj2B1 LEU 99 HA 0.00 0.01 0.54 -0.75 4.35 4.16 3nj2B1 LEU 99 HB2 0.05 0.14 0.14 -0.04 1.64 1.92 3nj2B1 LEU 99 HB3 0.03 -0.07 -0.02 -0.04 1.64 1.54 3nj2B1 LEU 99 HG 0.01 0.06 0.02 -0.04 1.64 1.68 3nj2B1 LEU 99 HD13 0.16 -0.01 -0.08 -0.04 0.93 0.96 3nj2B1 LEU 99 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 3nj2B1 ILE 100 H 0.02 0.56 -0.04 -0.55 8.25 8.23 3nj2B1 ILE 100 HA 0.01 -0.00 0.48 -0.75 4.18 3.91 3nj2B1 ILE 100 HB 0.01 0.09 0.11 -0.04 1.89 2.07 3nj2B1 ILE 100 HG12 0.02 -0.00 0.02 -0.04 1.49 1.49 3nj2B1 ILE 100 HG13 0.02 0.09 0.09 -0.04 1.21 1.37 3nj2B1 ILE 100 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.70 3nj2B1 ILE 100 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 3nj2B1 GLU 101 H -0.01 0.62 -0.14 -0.55 8.60 8.52 3nj2B1 GLU 101 HA -0.01 0.09 0.31 -0.75 4.29 3.93 3nj2B1 GLU 101 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 3nj2B1 GLU 101 HB3 -0.02 0.08 0.12 -0.04 1.99 2.14 3nj2B1 GLU 101 HG2 -0.02 -0.04 -0.18 -0.04 2.34 2.06 3nj2B1 GLU 101 HG3 -0.03 0.14 -0.31 -0.04 2.34 2.11 3nj2B1 LYS 102 H -0.01 0.53 -0.14 -0.55 8.42 8.25 3nj2B1 LYS 102 HA -0.01 -0.01 0.34 -0.75 4.32 3.89 3nj2B1 LYS 102 HB2 -0.00 0.06 0.21 -0.04 1.87 2.09 3nj2B1 LYS 102 HB3 -0.01 -0.06 -0.02 -0.04 1.79 1.66 3nj2B1 LYS 102 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.40 3nj2B1 LYS 102 HG3 -0.01 0.24 0.09 -0.04 1.46 1.74 3nj2B1 LYS 102 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.57 3nj2B1 LYS 102 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 3nj2B1 LYS 102 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3nj2B1 LYS 102 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 3nj2B1 GLU 103 H 0.00 0.52 -0.21 -0.55 8.60 8.36 3nj2B1 GLU 103 HA -0.00 0.07 0.51 -0.75 4.29 4.12 3nj2B1 GLU 103 HB2 0.00 0.09 0.09 -0.04 2.09 2.23 3nj2B1 GLU 103 HB3 0.00 -0.07 0.05 -0.04 1.99 1.93 3nj2B1 GLU 103 HG2 0.00 0.00 0.00 -0.04 2.34 2.30 3nj2B1 GLU 103 HG3 0.00 -0.06 -0.02 -0.04 2.34 2.22 3nj2B1 THR 104 H 0.00 0.38 -0.13 -0.55 8.28 7.98 3nj2B1 THR 104 HA 0.00 0.24 1.07 -0.75 4.39 4.94 3nj2B1 THR 104 HB 0.01 -0.05 0.06 -0.04 4.32 4.31 3nj2B1 THR 104 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.15 3nj2B1 GLY 105 H -0.00 0.59 0.01 -0.55 8.43 8.48 3nj2B1 GLY 105 HA2 -0.01 0.03 0.31 -0.51 4.01 3.84 3nj2B1 GLY 105 HA3 -0.00 0.07 0.64 -0.51 4.01 4.21 3nj2B1 LEU 106 H -0.00 0.04 -0.43 -0.55 8.37 7.43 3nj2B1 LEU 106 HA -0.01 0.07 0.28 -0.75 4.35 3.94 3nj2B1 LEU 106 HB2 0.01 0.02 -0.06 -0.04 1.64 1.58 3nj2B1 LEU 106 HB3 0.00 -0.05 -0.06 -0.04 1.64 1.49 3nj2B1 LEU 106 HG -0.02 0.15 -0.39 -0.04 1.64 1.33 3nj2B1 LEU 106 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.79 3nj2B1 LEU 106 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 3nj2B1 LEU 107 H -0.03 0.14 0.21 -0.55 8.37 8.14 3nj2B1 LEU 107 HA -0.05 0.04 0.52 -0.75 4.35 4.10 3nj2B1 LEU 107 HB2 -0.05 -0.04 0.18 -0.04 1.64 1.69 3nj2B1 LEU 107 HB3 -0.07 0.00 0.03 -0.04 1.64 1.56 3nj2B1 LEU 107 HG -0.03 0.10 0.13 -0.04 1.64 1.80 3nj2B1 LEU 107 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 3nj2B1 LEU 107 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.82 3nj2B1 CYS 108 H -0.10 0.17 0.21 -0.55 8.50 8.23 3nj2B1 CYS 108 HA -0.24 0.31 0.94 -0.75 4.58 4.83 3nj2B1 CYS 108 HB2 -0.07 -0.01 0.03 -0.04 2.97 2.88 3nj2B1 CYS 108 HB3 -0.10 -0.03 -0.07 -0.04 2.97 2.72 3nj2B1 GLN 109 H -0.75 0.67 0.39 -0.55 8.47 8.23 3nj2B1 GLN 109 HA -0.35 0.14 0.79 -0.75 4.36 4.18 3nj2B1 GLN 109 HB2 -2.00 0.02 0.11 -0.04 2.15 0.24 3nj2B1 GLN 109 HB3 -0.77 -0.01 0.10 -0.04 2.02 1.30 3nj2B1 GLN 109 HG2 -0.28 0.05 -0.00 -0.04 2.40 2.12 3nj2B1 GLN 109 HG3 -0.44 -0.04 -0.50 -0.04 2.39 1.38 3nj2B1 GLN 109 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.84 3nj2B1 GLN 109 HE22 -0.11 0.01 -0.00 -0.04 7.69 7.54 3nj2B1 VAL 110 H -0.18 0.23 0.19 -0.55 8.24 7.93 3nj2B1 VAL 110 HA 0.08 0.37 1.06 -0.75 4.13 4.89 3nj2B1 VAL 110 HB 0.01 -0.02 0.06 -0.04 2.12 2.12 3nj2B1 VAL 110 HG13 0.12 -0.01 -0.22 -0.04 0.97 0.82 3nj2B1 VAL 110 HG23 0.02 -0.00 -0.25 -0.04 0.95 0.68 3nj2B1 VAL 111 H 0.27 0.62 0.30 -0.55 8.24 8.87 3nj2B1 VAL 111 HA 0.11 0.12 0.62 -0.75 4.13 4.23 3nj2B1 VAL 111 HB 0.22 -0.02 0.04 -0.04 2.12 2.33 3nj2B1 VAL 111 HG13 0.04 -0.01 -0.26 -0.04 0.97 0.70 3nj2B1 VAL 111 HG23 0.28 0.01 -0.15 -0.04 0.95 1.05 3nj2B1 VAL 112 H 0.04 0.24 0.07 -0.55 8.24 8.04 3nj2B1 VAL 112 HA -0.02 0.28 0.99 -0.75 4.13 4.62 3nj2B1 VAL 112 HB 0.01 -0.01 0.09 -0.04 2.12 2.16 3nj2B1 VAL 112 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 3nj2B1 VAL 112 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.72 3nj2B1 ASP 113 H 0.03 0.70 0.23 -0.55 8.40 8.82 3nj2B1 ASP 113 HA 0.02 0.20 1.03 -0.75 4.63 5.12 3nj2B1 ASP 113 HB2 0.04 0.01 -0.04 -0.04 2.71 2.69 3nj2B1 ASP 113 HB3 0.11 -0.06 0.20 -0.04 2.70 2.90 3nj2B1 LEU 114 H 0.00 0.27 0.10 -0.55 8.37 8.19 3nj2B1 LEU 114 HA -0.04 0.25 0.75 -0.75 4.35 4.55 3nj2B1 LEU 114 HB2 -0.04 0.00 -0.07 -0.04 1.64 1.49 3nj2B1 LEU 114 HB3 -0.04 -0.03 -0.14 -0.04 1.64 1.39 3nj2B1 LEU 114 HG -0.06 -0.07 -0.69 -0.04 1.64 0.78 3nj2B1 LEU 114 HD13 -0.09 0.00 -0.20 -0.04 0.93 0.60 3nj2B1 LEU 114 HD23 -0.12 0.01 -0.46 -0.04 0.89 0.28 3nj2B1 ASN 115 H 0.04 0.53 0.25 -0.55 8.53 8.80 3nj2B1 ASN 115 HA 0.08 0.22 0.80 -0.75 4.76 5.11 3nj2B1 ASN 115 HB2 0.13 -0.04 0.23 -0.04 2.88 3.16 3nj2B1 ASN 115 HB3 0.11 0.10 0.11 -0.04 2.79 3.07 3nj2B1 ASN 115 HD21 0.07 0.02 0.03 -0.04 7.03 7.11 3nj2B1 ASN 115 HD22 0.11 0.06 0.04 -0.04 7.74 7.91 3nj2B1 HIS 116 H 0.25 0.19 0.19 -0.55 8.41 8.49 3nj2B1 HIS 116 HA 0.07 0.06 0.57 -0.75 4.63 4.57 3nj2B1 HIS 116 HB2 0.05 0.09 0.16 -0.04 3.26 3.52 3nj2B1 HIS 116 HB3 0.04 -0.01 0.20 -0.04 3.20 3.38 3nj2B1 HIS 116 HD2 0.03 -0.04 0.10 -0.04 6.97 7.02 3nj2B1 HIS 116 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 3nj2B1 GLU 117 H -0.35 -0.03 -0.29 -0.55 8.60 7.39 3nj2B1 GLU 117 HA -0.19 0.31 0.61 -0.75 4.29 4.27 3nj2B1 GLU 117 HB2 -0.10 -0.09 -0.01 -0.04 2.09 1.85 3nj2B1 GLU 117 HB3 -0.14 0.04 0.13 -0.04 1.99 1.99 3nj2B1 GLU 117 HG2 -0.41 0.09 0.00 -0.04 2.34 1.98 3nj2B1 GLU 117 HG3 -1.05 -0.13 0.03 -0.04 2.34 1.15 3nj2B1 GLY 118 H 0.08 0.47 -0.42 -0.55 8.43 8.01 3nj2B1 GLY 118 HA2 0.07 0.06 0.22 -0.51 4.01 3.85 3nj2B1 GLY 118 HA3 0.24 0.01 0.63 -0.51 4.01 4.38 3nj2B1 PHE 119 H 0.10 0.00 -0.09 -0.55 8.34 7.80 3nj2B1 PHE 119 HA -0.10 0.35 0.90 -0.75 4.62 5.02 3nj2B1 PHE 119 HB2 -0.09 0.01 -0.05 -0.04 3.15 2.98 3nj2B1 PHE 119 HB3 -0.09 -0.11 0.04 -0.04 3.06 2.86 3nj2B1 PHE 119 HD2 -0.11 -0.09 -0.04 -0.04 7.28 6.99 3nj2B1 PHE 119 HE2 -0.17 -0.02 -0.03 -0.04 7.38 7.12 3nj2B1 PHE 119 HZ -0.28 -0.01 0.00 -0.04 7.32 7.00 3nj2B1 GLY 120 H -1.15 0.72 0.33 -0.55 8.43 7.79 3nj2B1 GLY 120 HA2 -0.58 -0.02 0.31 -0.51 4.01 3.21 3nj2B1 GLY 120 HA3 -0.25 0.33 0.80 -0.51 4.01 4.38 3nj2B1 TRP 121 H -0.02 0.61 0.37 -0.55 7.97 8.39 3nj2B1 TRP 121 HA -0.21 0.29 1.12 -0.75 4.62 5.06 3nj2B1 TRP 121 HB2 -0.12 -0.06 0.04 -0.04 3.23 3.04 3nj2B1 TRP 121 HB3 -0.13 0.05 -0.18 -0.04 3.23 2.93 3nj2B1 TRP 121 HD1 -0.08 -0.03 -0.10 -0.04 7.22 6.96 3nj2B1 TRP 121 HE1 0.01 -0.01 -0.08 -0.04 10.20 10.08 3nj2B1 TRP 121 HE3 -0.09 0.04 -0.46 -0.04 7.59 7.03 3nj2B1 TRP 121 HZ2 0.03 -0.01 -0.04 -0.04 7.44 7.37 3nj2B1 TRP 121 HZ3 -0.03 0.14 -0.21 -0.04 7.13 6.99 3nj2B1 TRP 121 HH2 0.01 0.00 -0.03 -0.04 7.19 7.13 3nj2B1 ALA 122 H 0.00 0.72 0.32 -0.55 8.40 8.90 3nj2B1 ALA 122 HA -0.19 0.23 0.94 -0.75 4.34 4.56 3nj2B1 ALA 122 HB3 -1.08 -0.01 0.04 -0.04 1.41 0.33 3nj2B1 LEU 123 H -0.01 0.76 0.30 -0.55 8.37 8.87 3nj2B1 LEU 123 HA 0.04 0.26 0.94 -0.75 4.35 4.84 3nj2B1 LEU 123 HB2 0.10 -0.07 0.07 -0.04 1.64 1.69 3nj2B1 LEU 123 HB3 0.01 0.05 -0.04 -0.04 1.64 1.62 3nj2B1 LEU 123 HG 0.01 -0.09 -0.41 -0.04 1.64 1.11 3nj2B1 LEU 123 HD13 -0.25 -0.00 -0.11 -0.04 0.93 0.52 3nj2B1 LEU 123 HD23 -0.18 0.05 -0.16 -0.04 0.89 0.56 3nj2B1 VAL 124 H 0.15 0.64 0.37 -0.55 8.24 8.85 3nj2B1 VAL 124 HA 0.18 0.42 1.00 -0.75 4.13 4.97 3nj2B1 VAL 124 HB 0.13 -0.13 0.15 -0.04 2.12 2.23 3nj2B1 VAL 124 HG13 0.03 0.02 -0.10 -0.04 0.97 0.87 3nj2B1 VAL 124 HG23 0.17 -0.01 -0.18 -0.04 0.95 0.88 3nj2B1 TRP 125 H -0.05 0.53 0.31 -0.55 7.97 8.21 3nj2B1 TRP 125 HA -0.00 0.13 1.14 -0.75 4.62 5.13 3nj2B1 TRP 125 HB2 -0.02 0.13 -0.19 -0.04 3.23 3.10 3nj2B1 TRP 125 HB3 -0.03 -0.09 -0.22 -0.04 3.23 2.85 3nj2B1 TRP 125 HD1 -0.02 0.28 -0.29 -0.04 7.22 7.15 3nj2B1 TRP 125 HE1 -0.02 0.01 -0.09 -0.04 10.20 10.07 3nj2B1 TRP 125 HE3 -0.03 -0.10 -0.35 -0.04 7.59 7.08 3nj2B1 TRP 125 HZ2 -0.01 0.01 -0.08 -0.04 7.44 7.32 3nj2B1 TRP 125 HZ3 -0.02 -0.06 -0.33 -0.04 7.13 6.67 3nj2B1 TRP 125 HH2 -0.01 0.01 -0.17 -0.04 7.19 6.98 3nj2B1 GLY 126 H 0.18 0.62 0.24 -0.55 8.43 8.92 3nj2B1 GLY 126 HA2 -0.14 0.21 0.85 -0.51 4.01 4.42 3nj2B1 GLY 126 HA3 -0.02 0.02 0.26 -0.51 4.01 3.77 3nj2B1 GLY 127 H 0.02 0.14 0.16 -0.55 8.43 8.20 3nj2B1 GLY 127 HA2 0.07 0.26 0.30 -0.51 4.01 4.13 3nj2B1 GLY 127 HA3 0.07 0.18 0.56 -0.51 4.01 4.31 3nj2B1 LYS 128 H 0.07 0.53 0.23 -0.55 8.42 8.70 3nj2B1 LYS 128 HA 0.12 0.15 0.64 -0.75 4.32 4.47 3nj2B1 LYS 128 HB2 0.02 0.02 0.15 -0.04 1.87 2.02 3nj2B1 LYS 128 HB3 -0.01 -0.05 0.18 -0.04 1.79 1.87 3nj2B1 LYS 128 HG2 0.05 0.08 -0.06 -0.04 1.46 1.49 3nj2B1 LYS 128 HG3 0.05 -0.09 -0.18 -0.04 1.46 1.19 3nj2B1 LYS 128 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3nj2B1 LYS 128 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 3nj2B1 LYS 128 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 3nj2B1 LYS 128 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.88 3nj2B1 LEU 129 H 0.13 0.67 -0.11 -0.55 8.37 8.51 3nj2B1 LEU 129 HA 0.01 0.10 0.72 -0.75 4.35 4.42 3nj2B1 LEU 129 HB2 0.07 -0.10 -0.19 -0.04 1.64 1.38 3nj2B1 LEU 129 HB3 0.10 0.11 0.12 -0.04 1.64 1.92 3nj2B1 LEU 129 HG 0.09 0.02 -0.52 -0.04 1.64 1.19 3nj2B1 LEU 129 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.88 3nj2B1 LEU 129 HD23 0.14 0.00 -0.20 -0.04 0.89 0.79 3nj2B1 MET 130 H 0.00 0.17 0.08 -0.55 8.47 8.18 3nj2B1 MET 130 HA 0.15 0.14 0.85 -0.75 4.52 4.91 3nj2B1 MET 130 HB2 -0.01 -0.02 0.16 -0.04 2.15 2.24 3nj2B1 MET 130 HB3 0.00 0.03 -0.03 -0.04 2.03 1.99 3nj2B1 MET 130 HG2 -0.07 0.02 0.03 -0.04 2.63 2.57 3nj2B1 MET 130 HG3 -0.11 -0.02 0.00 -0.04 2.56 2.39 3nj2B1 MET 130 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.02 3nj2B1 VAL 131 H 0.14 0.41 0.32 -0.55 8.24 8.56 3nj2B1 VAL 131 HA 0.10 0.17 0.81 -0.75 4.13 4.45 3nj2B1 VAL 131 HB 0.07 -0.06 0.09 -0.04 2.12 2.18 3nj2B1 VAL 131 HG13 0.08 0.02 -0.11 -0.04 0.97 0.92 3nj2B1 VAL 131 HG23 0.08 -0.00 -0.20 -0.04 0.95 0.79 3nj2B1 VAL 132 H 0.12 0.48 0.23 -0.55 8.24 8.53 3nj2B1 VAL 132 HA 0.12 0.15 0.53 -0.75 4.13 4.17 3nj2B1 VAL 132 HB 0.14 -0.11 0.09 -0.04 2.12 2.20 3nj2B1 VAL 132 HG13 0.21 0.00 -0.10 -0.04 0.97 1.04 3nj2B1 VAL 132 HG23 0.16 0.01 -0.14 -0.04 0.95 0.94 3nj2B1 SER 133 H 0.11 0.20 -0.07 -0.55 8.46 8.16 3nj2B1 SER 133 HA 0.06 0.18 0.68 -0.75 4.49 4.66 3nj2B1 SER 133 HB2 -0.09 -0.02 0.07 -0.04 3.95 3.87 3nj2B1 SER 133 HB3 -0.06 0.04 0.06 -0.04 3.93 3.94 3nj2B1 ARG 134 H 0.13 0.73 0.20 -0.55 8.46 8.96 3nj2B1 ARG 134 HA 0.18 0.11 0.63 -0.75 4.34 4.50 3nj2B1 ARG 134 HB2 0.18 -0.04 0.01 -0.04 1.90 2.01 3nj2B1 ARG 134 HB3 -0.03 -0.05 0.12 -0.04 1.80 1.80 3nj2B1 ARG 134 HG2 0.14 0.04 -0.26 -0.04 1.67 1.55 3nj2B1 ARG 134 HG3 0.13 0.03 0.01 -0.04 1.67 1.80 3nj2B1 ARG 134 HD2 0.29 -0.01 -0.03 -0.04 3.22 3.43 3nj2B1 ARG 134 HD3 0.62 -0.03 -0.05 -0.04 3.22 3.72 3nj2B1 SER 135 H -0.01 0.15 0.22 -0.55 8.46 8.27 3nj2B1 SER 135 HA -1.07 0.20 0.79 -0.75 4.49 3.66 3nj2B1 SER 135 HB2 -0.58 0.00 0.16 -0.04 3.95 3.49 3nj2B1 SER 135 HB3 -0.21 -0.04 0.20 -0.04 3.93 3.84 3nj2B1 LEU 136 H -0.65 0.64 0.26 -0.55 8.37 8.07 3nj2B1 LEU 136 HA -0.11 0.15 0.74 -0.75 4.35 4.38 3nj2B1 LEU 136 HB2 -0.28 -0.13 -0.18 -0.04 1.64 1.00 3nj2B1 LEU 136 HB3 -0.10 0.04 -0.10 -0.04 1.64 1.45 3nj2B1 LEU 136 HG -0.18 0.04 -0.22 -0.04 1.64 1.24 3nj2B1 LEU 136 HD13 -0.12 0.00 -0.30 -0.04 0.93 0.48 3nj2B1 LEU 136 HD23 0.07 0.03 -0.20 -0.04 0.89 0.75 3nj2B1 ARG 137 H -0.04 0.35 0.15 -0.55 8.46 8.37 3nj2B1 ARG 137 HA 0.07 0.08 0.73 -0.75 4.34 4.47 3nj2B1 ARG 137 HB2 0.12 -0.02 0.06 -0.04 1.90 2.03 3nj2B1 ARG 137 HB3 0.10 0.02 -0.14 -0.04 1.80 1.74 3nj2B1 ARG 137 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.59 3nj2B1 ARG 137 HG3 0.02 0.05 -0.22 -0.04 1.67 1.48 3nj2B1 ARG 137 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 3nj2B1 ARG 137 HD3 0.03 -0.00 -0.07 -0.04 3.22 3.14 3nj2B1 ASP 138 H 0.08 0.15 0.04 -0.55 8.40 8.12 3nj2B1 ASP 138 HA 0.06 0.07 0.35 -0.75 4.63 4.36 3nj2B1 ASP 138 HB2 0.02 0.17 -0.07 -0.04 2.71 2.79 3nj2B1 ASP 138 HB3 0.01 0.03 0.14 -0.04 2.70 2.84 3nj2B1 ALA 139 H 0.11 0.39 0.01 -0.55 8.40 8.36 3nj2B1 ALA 139 HA 0.08 0.12 0.05 -0.75 4.34 3.84 3nj2B1 ALA 139 HB3 -0.04 -0.01 -0.08 -0.04 1.41 1.24 3nj2B1 HIS 140 H 0.48 0.07 -0.37 -0.55 8.41 8.04 3nj2B1 HIS 140 HA 0.02 -0.06 0.29 -0.75 4.63 4.12 3nj2B1 HIS 140 HB2 0.00 0.07 -0.22 -0.04 3.26 3.08 3nj2B1 HIS 140 HB3 0.01 0.02 -0.03 -0.04 3.20 3.15 3nj2B1 HIS 140 HD2 0.01 -0.06 -0.12 -0.04 6.97 6.76 3nj2B1 HIS 140 HE1 -0.01 -0.03 -0.38 -0.04 7.75 7.28 3nj2B1 ARG 141 H 0.11 0.42 -0.36 -0.55 8.46 8.08 3nj2B1 ARG 141 HA 0.03 0.10 0.59 -0.75 4.34 4.30 3nj2B1 ARG 141 HB2 0.01 0.13 0.02 -0.04 1.90 2.02 3nj2B1 ARG 141 HB3 -0.02 -0.07 0.05 -0.04 1.80 1.71 3nj2B1 ARG 141 HG2 0.01 0.08 -0.02 -0.04 1.67 1.70 3nj2B1 ARG 141 HG3 0.03 -0.17 -0.13 -0.04 1.67 1.37 3nj2B1 ARG 141 HD2 -0.01 -0.11 -0.00 -0.04 3.22 3.05 3nj2B1 ARG 141 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 3nj2B1 PHE 142 H 0.16 0.39 -0.46 -0.55 8.34 7.88 3nj2B1 PHE 142 HA -0.16 -0.05 0.38 -0.75 4.62 4.04 3nj2B1 PHE 142 HB2 -0.05 0.08 0.11 -0.04 3.15 3.24 3nj2B1 PHE 142 HB3 -0.07 -0.02 0.02 -0.04 3.06 2.95 3nj2B1 PHE 142 HD2 -0.09 0.02 -0.13 -0.04 7.28 7.04 3nj2B1 PHE 142 HE2 0.11 -0.01 -0.12 -0.04 7.38 7.31 3nj2B1 PHE 142 HZ -0.71 -0.04 -0.06 -0.04 7.32 6.48 3nj2B1 GLY 143 H -1.11 0.16 0.23 -0.55 8.43 7.16 3nj2B1 GLY 143 HA2 -0.40 0.07 0.41 -0.51 4.01 3.58 3nj2B1 GLY 143 HA3 -0.26 0.15 0.38 -0.51 4.01 3.77 3nj2B1 PHE 144 H 0.05 0.55 0.32 -0.55 8.34 8.70 3nj2B1 PHE 144 HA -0.12 0.15 0.93 -0.75 4.62 4.83 3nj2B1 PHE 144 HB2 -0.05 0.07 0.07 -0.04 3.15 3.19 3nj2B1 PHE 144 HB3 -0.06 -0.20 0.04 -0.04 3.06 2.79 3nj2B1 PHE 144 HD2 -0.13 0.11 -0.08 -0.04 7.28 7.14 3nj2B1 PHE 144 HE2 -0.44 0.01 -0.05 -0.04 7.38 6.86 3nj2B1 PHE 144 HZ -0.87 0.00 -0.05 -0.04 7.32 6.35 3nj2B1 ASP 145 H 0.05 0.14 0.17 -0.55 8.40 8.21 3nj2B1 ASP 145 HA 0.01 0.22 0.48 -0.75 4.63 4.59 3nj2B1 ASP 145 HB2 0.03 -0.06 0.10 -0.04 2.71 2.74 3nj2B1 ASP 145 HB3 0.01 -0.02 0.06 -0.04 2.70 2.72 3nj2B1 THR 146 H 0.09 0.14 -0.12 -0.55 8.28 7.84 3nj2B1 THR 146 HA 0.03 0.30 0.76 -0.75 4.39 4.73 3nj2B1 THR 146 HB 0.02 -0.05 0.15 -0.04 4.32 4.40 3nj2B1 THR 146 HG23 0.02 0.04 -0.17 -0.04 1.22 1.07 3nj2B1 LEU 147 H 0.02 0.24 0.13 -0.55 8.37 8.21 3nj2B1 LEU 147 HA -0.00 0.18 0.53 -0.75 4.35 4.30 3nj2B1 LEU 147 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 3nj2B1 LEU 147 HB3 -0.00 0.05 -0.06 -0.04 1.64 1.58 3nj2B1 LEU 147 HG 0.02 0.03 0.03 -0.04 1.64 1.68 3nj2B1 LEU 147 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 3nj2B1 LEU 147 HD23 -0.00 0.03 -0.04 -0.04 0.89 0.84 3nj2B1 GLU 148 H 0.01 0.11 -0.13 -0.55 8.60 8.04 3nj2B1 GLU 148 HA -0.01 0.11 0.45 -0.75 4.29 4.09 3nj2B1 GLU 148 HB2 0.01 -0.05 0.04 -0.04 2.09 2.04 3nj2B1 GLU 148 HB3 -0.00 0.08 -0.06 -0.04 1.99 1.96 3nj2B1 GLU 148 HG2 0.00 0.08 0.01 -0.04 2.34 2.39 3nj2B1 GLU 148 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 3nj2B1 LYS 149 H 0.02 0.05 -0.28 -0.55 8.42 7.65 3nj2B1 LYS 149 HA 0.01 0.11 0.46 -0.75 4.32 4.14 3nj2B1 LYS 149 HB2 0.11 -0.08 0.13 -0.04 1.87 1.99 3nj2B1 LYS 149 HB3 0.13 0.09 0.06 -0.04 1.79 2.03 3nj2B1 LYS 149 HG2 0.03 0.07 0.01 -0.04 1.46 1.53 3nj2B1 LYS 149 HG3 0.03 -0.07 0.02 -0.04 1.46 1.41 3nj2B1 LYS 149 HD2 0.05 -0.13 0.09 -0.04 1.69 1.66 3nj2B1 LYS 149 HD3 0.05 0.08 0.06 -0.04 1.68 1.83 3nj2B1 LYS 149 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 3nj2B1 LYS 149 HE3 0.02 0.05 0.03 -0.04 2.99 3.05 3nj2B1 LEU 150 H -0.07 0.44 -0.15 -0.55 8.37 8.05 3nj2B1 LEU 150 HA -1.15 0.07 0.48 -0.75 4.35 2.99 3nj2B1 LEU 150 HB2 -0.31 0.05 0.05 -0.04 1.64 1.40 3nj2B1 LEU 150 HB3 -0.13 0.09 0.18 -0.04 1.64 1.74 3nj2B1 LEU 150 HG -0.05 -0.04 -0.33 -0.04 1.64 1.18 3nj2B1 LEU 150 HD13 -0.53 0.01 -0.03 -0.04 0.93 0.34 3nj2B1 LEU 150 HD23 -0.12 0.01 -0.08 -0.04 0.89 0.65 3nj2B1 ASN 151 H -0.07 0.56 -0.16 -0.55 8.53 8.32 3nj2B1 ASN 151 HA 0.15 0.02 0.26 -0.75 4.76 4.44 3nj2B1 ASN 151 HB2 0.03 0.03 0.08 -0.04 2.88 2.98 3nj2B1 ASN 151 HB3 -0.01 0.07 0.17 -0.04 2.79 2.97 3nj2B1 ASN 151 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.97 3nj2B1 ASN 151 HD22 -0.00 0.03 -0.04 -0.04 7.74 7.68 3nj2B1 ASP 152 H -0.07 0.54 -0.15 -0.55 8.40 8.17 3nj2B1 ASP 152 HA -0.08 0.02 0.24 -0.75 4.63 4.06 3nj2B1 ASP 152 HB2 -0.03 0.03 0.16 -0.04 2.71 2.82 3nj2B1 ASP 152 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.63 3nj2B1 GLN 153 H -0.11 0.58 -0.11 -0.55 8.47 8.29 3nj2B1 GLN 153 HA -0.03 0.04 0.56 -0.75 4.36 4.17 3nj2B1 GLN 153 HB2 0.03 0.08 0.15 -0.04 2.15 2.36 3nj2B1 GLN 153 HB3 0.17 -0.02 0.04 -0.04 2.02 2.17 3nj2B1 GLN 153 HG2 0.08 -0.04 0.05 -0.04 2.40 2.45 3nj2B1 GLN 153 HG3 0.05 0.07 0.14 -0.04 2.39 2.62 3nj2B1 GLN 153 HE21 0.16 -0.02 0.02 -0.04 6.97 7.09 3nj2B1 GLN 153 HE22 0.12 -0.06 0.04 -0.04 7.69 7.75 3nj2B1 GLY 154 H -0.48 0.62 -0.10 -0.55 8.43 7.92 3nj2B1 GLY 154 HA2 -0.76 0.03 0.38 -0.51 4.01 3.15 3nj2B1 GLY 154 HA3 -2.30 0.06 0.28 -0.51 4.01 1.55 3nj2B1 THR 155 H -0.55 0.58 -0.14 -0.55 8.28 7.62 3nj2B1 THR 155 HA -0.20 0.00 0.44 -0.75 4.39 3.88 3nj2B1 THR 155 HB -0.13 0.08 0.19 -0.04 4.32 4.42 3nj2B1 THR 155 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.10 3nj2B1 LYS 156 H -0.15 0.69 -0.03 -0.55 8.42 8.37 3nj2B1 LYS 156 HA -0.04 -0.02 0.41 -0.75 4.32 3.91 3nj2B1 LYS 156 HB2 -0.04 0.06 0.18 -0.04 1.87 2.02 3nj2B1 LYS 156 HB3 -0.04 0.10 0.18 -0.04 1.79 1.98 3nj2B1 LYS 156 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.30 3nj2B1 LYS 156 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 3nj2B1 LYS 156 HD2 0.01 -0.02 0.00 -0.04 1.69 1.63 3nj2B1 LYS 156 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 3nj2B1 LYS 156 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 3nj2B1 LYS 156 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 3nj2B1 LEU 157 H -0.11 0.55 -0.12 -0.55 8.37 8.13 3nj2B1 LEU 157 HA 0.02 0.03 0.55 -0.75 4.35 4.20 3nj2B1 LEU 157 HB2 -0.11 0.09 0.13 -0.04 1.64 1.70 3nj2B1 LEU 157 HB3 0.06 -0.04 0.02 -0.04 1.64 1.64 3nj2B1 LEU 157 HG 0.05 0.09 0.08 -0.04 1.64 1.82 3nj2B1 LEU 157 HD13 0.23 -0.02 -0.05 -0.04 0.93 1.05 3nj2B1 LEU 157 HD23 0.14 -0.02 0.02 -0.04 0.89 0.99 3nj2B1 ALA 158 H -0.13 0.58 -0.09 -0.55 8.40 8.21 3nj2B1 ALA 158 HA -0.00 0.03 0.54 -0.75 4.34 4.16 3nj2B1 ALA 158 HB3 -0.02 0.00 0.12 -0.04 1.41 1.47 3nj2B1 ASN 159 H -0.04 0.79 0.06 -0.55 8.53 8.79 3nj2B1 ASN 159 HA -0.00 0.01 0.51 -0.75 4.76 4.52 3nj2B1 ASN 159 HB2 -0.02 0.08 0.14 -0.04 2.88 3.04 3nj2B1 ASN 159 HB3 -0.01 -0.05 0.02 -0.04 2.79 2.71 3nj2B1 ASN 159 HD21 -0.01 -0.05 0.00 -0.04 7.03 6.93 3nj2B1 ASN 159 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 3nj2B1 ALA 160 H 0.00 0.64 -0.14 -0.55 8.40 8.36 3nj2B1 ALA 160 HA 0.02 -0.03 0.45 -0.75 4.34 4.03 3nj2B1 ALA 160 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 3nj2B1 GLY 161 H 0.03 0.49 -0.14 -0.55 8.43 8.27 3nj2B1 GLY 161 HA2 0.07 0.12 0.63 -0.51 4.01 4.32 3nj2B1 GLY 161 HA3 0.05 0.04 0.37 -0.51 4.01 3.95 3nj2B1 ILE 162 H 0.02 0.63 -0.09 -0.55 8.25 8.26 3nj2B1 ILE 162 HA 0.02 -0.00 0.51 -0.75 4.18 3.95 3nj2B1 ILE 162 HB 0.01 0.10 0.18 -0.04 1.89 2.14 3nj2B1 ILE 162 HG12 0.01 0.00 0.03 -0.04 1.49 1.49 3nj2B1 ILE 162 HG13 0.01 0.01 0.06 -0.04 1.21 1.25 3nj2B1 ILE 162 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 3nj2B1 ILE 162 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.66 3nj2B1 GLU 163 H 0.01 0.54 -0.13 -0.55 8.60 8.48 3nj2B1 GLU 163 HA -0.02 -0.00 0.40 -0.75 4.29 3.92 3nj2B1 GLU 163 HB2 0.01 0.13 0.20 -0.04 2.09 2.39 3nj2B1 GLU 163 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.93 3nj2B1 GLU 163 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 3nj2B1 GLU 163 HG3 -0.00 0.11 0.05 -0.04 2.34 2.46 3nj2B1 LEU 164 H 0.04 0.50 -0.26 -0.55 8.37 8.11 3nj2B1 LEU 164 HA 0.05 -0.02 0.37 -0.75 4.35 4.00 3nj2B1 LEU 164 HB2 0.10 0.19 0.24 -0.04 1.64 2.13 3nj2B1 LEU 164 HB3 0.21 -0.07 -0.02 -0.04 1.64 1.72 3nj2B1 LEU 164 HG 0.10 0.07 0.09 -0.04 1.64 1.86 3nj2B1 LEU 164 HD13 0.10 0.05 0.06 -0.04 0.93 1.10 3nj2B1 LEU 164 HD23 0.25 -0.04 0.01 -0.04 0.89 1.07 3nj2B1 VAL 165 H 0.05 0.53 -0.06 -0.55 8.24 8.22 3nj2B1 VAL 165 HA 0.09 -0.02 0.32 -0.75 4.13 3.76 3nj2B1 VAL 165 HB 0.03 0.14 0.13 -0.04 2.12 2.37 3nj2B1 VAL 165 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.85 3nj2B1 VAL 165 HG23 0.05 0.06 0.01 -0.04 0.95 1.02 3nj2B1 ASN 166 H -0.01 0.51 -0.23 -0.55 8.53 8.27 3nj2B1 ASN 166 HA -0.02 0.00 0.30 -0.75 4.76 4.29 3nj2B1 ASN 166 HB2 -0.04 0.11 0.15 -0.04 2.88 3.06 3nj2B1 ASN 166 HB3 -0.04 -0.08 0.02 -0.04 2.79 2.65 3nj2B1 ASN 166 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.89 3nj2B1 ASN 166 HD22 -0.02 -0.06 -0.06 -0.04 7.74 7.56 3nj2B1 LYS 167 H -0.12 0.41 -0.33 -0.55 8.42 7.83 3nj2B1 LYS 167 HA -0.25 0.02 0.54 -0.75 4.32 3.87 3nj2B1 LYS 167 HB2 -0.28 0.02 0.10 -0.04 1.87 1.67 3nj2B1 LYS 167 HB3 -0.63 0.09 0.17 -0.04 1.79 1.38 3nj2B1 LYS 167 HG2 -1.62 -0.04 -0.02 -0.04 1.46 -0.26 3nj2B1 LYS 167 HG3 -0.46 -0.04 0.11 -0.04 1.46 1.02 3nj2B1 LYS 167 HD2 -0.21 -0.02 0.01 -0.04 1.69 1.43 3nj2B1 LYS 167 HD3 -0.29 0.02 -0.01 -0.04 1.68 1.36 3nj2B1 LYS 167 HE2 -0.14 -0.01 -0.00 -0.04 2.99 2.80 3nj2B1 LYS 167 HE3 -0.16 -0.02 0.01 -0.04 2.99 2.77 3nj2B1 PHE 168 H 0.00 0.42 -0.28 -0.55 8.34 7.93 3nj2B1 PHE 168 HA 0.01 0.08 0.66 -0.75 4.62 4.61 3nj2B1 PHE 168 HB2 0.02 0.15 0.10 -0.04 3.15 3.38 3nj2B1 PHE 168 HB3 0.01 -0.17 0.13 -0.04 3.06 2.99 3nj2B1 PHE 168 HD2 0.01 0.03 -0.01 -0.04 7.28 7.26 3nj2B1 PHE 168 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.32 3nj2B1 PHE 168 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.25 3nj2B1 PRO 169 HA 0.06 0.09 0.55 -0.51 4.44 4.63 3nj2B1 PRO 169 HB2 0.03 -0.02 -0.02 -0.04 2.28 2.24 3nj2B1 PRO 169 HB3 0.02 0.10 0.11 -0.04 2.02 2.22 3nj2B1 PRO 169 HG2 0.04 -0.07 0.06 -0.04 2.03 2.02 3nj2B1 PRO 169 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 3nj2B1 PRO 169 HD2 0.03 0.20 0.03 -0.04 3.68 3.90 3nj2B1 PRO 169 HD3 -0.00 0.36 -0.27 -0.04 3.65 3.69 3nj2B1 GLU 170 H 0.10 0.17 -0.27 -0.55 8.60 8.06 3nj2B1 GLU 170 HA 0.04 0.11 0.27 -0.75 4.29 3.96 3nj2B1 GLU 170 HB2 0.04 0.01 0.08 -0.04 2.09 2.18 3nj2B1 GLU 170 HB3 0.06 0.02 0.08 -0.04 1.99 2.10 3nj2B1 GLU 170 HG2 0.07 0.03 -0.24 -0.04 2.34 2.16 3nj2B1 GLU 170 HG3 0.06 0.00 -0.04 -0.04 2.34 2.33 3nj2B1 VAL 171 H 0.10 0.29 -0.42 -0.55 8.24 7.66 3nj2B1 VAL 171 HA 0.02 0.12 0.66 -0.75 4.13 4.18 3nj2B1 VAL 171 HB 0.05 0.14 0.05 -0.04 2.12 2.33 3nj2B1 VAL 171 HG13 -0.03 -0.04 -0.22 -0.04 0.97 0.64 3nj2B1 VAL 171 HG23 -0.05 -0.02 -0.06 -0.04 0.95 0.79 3nj2B1 ALA 172 H 0.09 0.47 0.06 -0.55 8.40 8.46 3nj2B1 ALA 172 HA 0.06 0.09 0.41 -0.75 4.34 4.15 3nj2B1 ALA 172 HB3 0.06 0.03 0.10 -0.04 1.41 1.55 3nj2B1 ARG 173 H 0.04 0.30 -0.42 -0.55 8.46 7.83 3nj2B1 ARG 173 HA 0.03 0.13 0.47 -0.75 4.34 4.21 3nj2B1 ARG 173 HB2 0.02 -0.06 0.12 -0.04 1.90 1.94 3nj2B1 ARG 173 HB3 0.02 0.01 0.03 -0.04 1.80 1.83 3nj2B1 ARG 173 HG2 0.03 0.10 -0.03 -0.04 1.67 1.73 3nj2B1 ARG 173 HG3 0.02 -0.04 -0.14 -0.04 1.67 1.47 3nj2B1 ARG 173 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 3nj2B1 ARG 173 HD3 0.02 0.02 -0.10 -0.04 3.22 3.12 3nj2B1 LEU 174 H 0.04 0.30 -0.51 -0.55 8.37 7.65 3nj2B1 LEU 174 HA 0.02 0.13 0.18 -0.75 4.35 3.93 3nj2B1 LEU 174 HB2 0.04 -0.02 0.11 -0.04 1.64 1.73 3nj2B1 LEU 174 HB3 0.02 -0.02 0.05 -0.04 1.64 1.64 3nj2B1 LEU 174 HG 0.03 0.08 0.09 -0.04 1.64 1.79 3nj2B1 LEU 174 HD13 0.01 -0.02 0.08 -0.04 0.93 0.96 3nj2B1 LEU 174 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81