============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 7 0.840 5.866 29.169 15.891 -99.200 -91.000 HIS 22 0.900 27.351 18.807 11.019 -99.200 -91.000 HIS 23 0.900 22.343 12.525 4.711 -99.200 -91.000 TRP 44 1.040 2.875 18.972 0.440 -99.200 -91.000 TRP6 44 1.020 5.032 19.933 0.213 -99.200 -91.000 PHE 47 1.000 12.491 21.296 4.904 -99.200 -91.000 TYR 48 0.840 8.928 22.116 -3.517 -99.200 -91.000 PHE 60 1.000 6.012 15.080 -0.142 -99.200 -91.000 HIS 63 0.900 -2.997 14.108 0.386 -99.200 -91.000 HIS 68 0.900 11.842 18.378 -12.359 -99.200 -91.000 HIS 92 0.900 -7.838 29.378 -4.342 -99.200 -91.000 PHE 94 1.000 2.442 34.352 -5.265 -99.200 -91.000 HIS 97 0.900 -2.100 28.680 -6.208 -99.200 -91.000 PHE 113 1.000 19.180 33.174 2.064 -99.200 -91.000 PHE 132 1.000 1.462 29.032 7.433 -99.200 -91.000 HIS 139 0.900 8.433 32.803 17.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ksfB1 THR 3 HA -0.02 -0.04 0.15 -0.75 4.39 3.74 3ksfB1 THR 3 HB -0.02 0.00 -0.04 -0.04 4.32 4.21 3ksfB1 THR 3 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 3ksfB1 ILE 4 H -0.02 0.25 0.04 -0.55 8.25 7.96 3ksfB1 ILE 4 HA -0.04 0.13 0.93 -0.75 4.18 4.45 3ksfB1 ILE 4 HB -0.03 -0.06 0.08 -0.04 1.89 1.84 3ksfB1 ILE 4 HG12 -0.07 0.05 -0.14 -0.04 1.49 1.29 3ksfB1 ILE 4 HG13 -0.05 -0.08 -0.26 -0.04 1.21 0.78 3ksfB1 ILE 4 HG23 -0.06 0.04 -0.18 -0.04 0.93 0.69 3ksfB1 ILE 4 HD13 -0.09 0.01 -0.01 -0.04 0.88 0.74 3ksfB1 ASN 5 H -0.03 0.10 0.04 -0.55 8.53 8.09 3ksfB1 ASN 5 HA -0.03 0.09 0.45 -0.75 4.76 4.52 3ksfB1 ASN 5 HB2 -0.04 -0.05 0.09 -0.04 2.88 2.84 3ksfB1 ASN 5 HB3 -0.03 0.06 0.03 -0.04 2.79 2.81 3ksfB1 ASN 5 HD21 -0.02 0.00 -0.05 -0.04 7.03 6.92 3ksfB1 ASN 5 HD22 -0.02 0.04 -0.06 -0.04 7.74 7.66 3ksfB1 PRO 6 HA -0.04 -0.01 0.41 -0.51 4.44 4.30 3ksfB1 PRO 6 HB2 -0.04 -0.02 0.00 -0.04 2.28 2.18 3ksfB1 PRO 6 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 3ksfB1 PRO 6 HG2 -0.02 0.00 0.09 -0.04 2.03 2.07 3ksfB1 PRO 6 HG3 -0.01 0.07 0.13 -0.04 2.03 2.17 3ksfB1 PRO 6 HD2 -0.03 0.05 0.20 -0.04 3.68 3.86 3ksfB1 PRO 6 HD3 -0.02 0.21 0.29 -0.04 3.65 4.08 3ksfB1 THR 7 H -0.12 0.07 0.20 -0.55 8.28 7.88 3ksfB1 THR 7 HA -0.22 0.27 0.82 -0.75 4.39 4.51 3ksfB1 THR 7 HB -0.87 -0.12 0.14 -0.04 4.32 3.43 3ksfB1 THR 7 HG23 -0.83 0.03 -0.16 -0.04 1.22 0.23 3ksfB1 ASN 8 H -0.18 0.33 0.10 -0.55 8.53 8.23 3ksfB1 ASN 8 HA -0.10 0.10 0.64 -0.75 4.76 4.65 3ksfB1 ASN 8 HB2 -0.07 0.13 0.11 -0.04 2.88 3.01 3ksfB1 ASN 8 HB3 -0.08 0.05 0.25 -0.04 2.79 2.97 3ksfB1 ASN 8 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 3ksfB1 ASN 8 HD22 -0.03 0.10 0.04 -0.04 7.74 7.82 3ksfB1 TYR 9 H -0.14 0.49 -0.03 -0.55 8.29 8.06 3ksfB1 TYR 9 HA -0.06 0.09 0.34 -0.75 4.56 4.18 3ksfB1 TYR 9 HB2 -0.55 0.02 0.09 -0.04 3.06 2.58 3ksfB1 TYR 9 HB3 -0.31 0.03 -0.02 -0.04 2.98 2.64 3ksfB1 TYR 9 HD2 -0.12 0.01 -0.03 -0.04 7.15 6.97 3ksfB1 TYR 9 HE2 0.07 -0.00 -0.08 -0.04 6.85 6.79 3ksfB1 THR 10 H -0.00 0.11 -0.17 -0.55 8.28 7.66 3ksfB1 THR 10 HA 0.06 0.12 0.40 -0.75 4.39 4.21 3ksfB1 THR 10 HB 0.01 -0.04 0.07 -0.04 4.32 4.31 3ksfB1 THR 10 HG23 0.02 0.02 -0.12 -0.04 1.22 1.11 3ksfB1 LEU 11 H -0.00 0.10 -0.20 -0.55 8.37 7.73 3ksfB1 LEU 11 HA 0.01 0.10 0.49 -0.75 4.35 4.19 3ksfB1 LEU 11 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 3ksfB1 LEU 11 HB3 -0.02 0.11 0.13 -0.04 1.64 1.82 3ksfB1 LEU 11 HG -0.00 0.01 -0.15 -0.04 1.64 1.46 3ksfB1 LEU 11 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 3ksfB1 LEU 11 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 3ksfB1 LEU 12 H 0.01 0.54 -0.04 -0.55 8.37 8.33 3ksfB1 LEU 12 HA 0.02 0.05 0.32 -0.75 4.35 3.99 3ksfB1 LEU 12 HB2 -0.02 0.09 0.02 -0.04 1.64 1.68 3ksfB1 LEU 12 HB3 0.12 -0.00 0.06 -0.04 1.64 1.78 3ksfB1 LEU 12 HG 0.10 -0.02 -0.21 -0.04 1.64 1.48 3ksfB1 LEU 12 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 3ksfB1 LEU 12 HD23 0.09 0.01 -0.13 -0.04 0.89 0.82 3ksfB1 LYS 13 H 0.08 0.54 -0.29 -0.55 8.42 8.20 3ksfB1 LYS 13 HA 0.07 0.03 0.46 -0.75 4.32 4.13 3ksfB1 LYS 13 HB2 0.08 0.12 0.09 -0.04 1.87 2.12 3ksfB1 LYS 13 HB3 0.06 -0.03 0.03 -0.04 1.79 1.82 3ksfB1 LYS 13 HG2 0.11 -0.04 -0.01 -0.04 1.46 1.48 3ksfB1 LYS 13 HG3 0.16 0.19 0.08 -0.04 1.46 1.85 3ksfB1 LYS 13 HD2 0.08 -0.00 -0.05 -0.04 1.69 1.68 3ksfB1 LYS 13 HD3 0.12 -0.00 -0.01 -0.04 1.68 1.75 3ksfB1 LYS 13 HE2 0.20 0.01 -0.16 -0.04 2.99 2.99 3ksfB1 LYS 13 HE3 0.12 0.02 -0.03 -0.04 2.99 3.06 3ksfB1 LYS 14 H 0.04 0.33 -0.35 -0.55 8.42 7.89 3ksfB1 LYS 14 HA 0.02 0.05 0.54 -0.75 4.32 4.18 3ksfB1 LYS 14 HB2 0.02 0.18 0.23 -0.04 1.87 2.25 3ksfB1 LYS 14 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 3ksfB1 LYS 14 HG2 0.02 -0.03 0.04 -0.04 1.46 1.44 3ksfB1 LYS 14 HG3 0.03 0.14 0.08 -0.04 1.46 1.67 3ksfB1 LYS 14 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 3ksfB1 LYS 14 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 3ksfB1 LYS 14 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.91 3ksfB1 LYS 14 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 3ksfB1 GLN 15 H 0.02 0.54 -0.05 -0.55 8.47 8.43 3ksfB1 GLN 15 HA 0.01 0.02 0.41 -0.75 4.36 4.05 3ksfB1 GLN 15 HB2 0.02 0.10 0.12 -0.04 2.15 2.35 3ksfB1 GLN 15 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.96 3ksfB1 GLN 15 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.33 3ksfB1 GLN 15 HG3 0.01 0.06 -0.01 -0.04 2.39 2.40 3ksfB1 GLN 15 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.89 3ksfB1 GLN 15 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 3ksfB1 ALA 16 H 0.03 0.46 -0.24 -0.55 8.40 8.11 3ksfB1 ALA 16 HA 0.03 0.03 0.43 -0.75 4.34 4.08 3ksfB1 ALA 16 HB3 0.05 0.02 0.06 -0.04 1.41 1.49 3ksfB1 ALA 17 H 0.02 0.43 -0.18 -0.55 8.40 8.12 3ksfB1 ALA 17 HA 0.01 0.05 0.36 -0.75 4.34 4.00 3ksfB1 ALA 17 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3ksfB1 SER 18 H 0.01 0.49 -0.20 -0.55 8.46 8.21 3ksfB1 SER 18 HA -0.01 0.01 0.41 -0.75 4.49 4.16 3ksfB1 SER 18 HB2 0.00 0.06 0.10 -0.04 3.95 4.07 3ksfB1 SER 18 HB3 -0.00 -0.04 -0.01 -0.04 3.93 3.84 3ksfB1 LEU 19 H 0.00 0.42 -0.30 -0.55 8.37 7.95 3ksfB1 LEU 19 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 3ksfB1 LEU 19 HB2 0.00 0.30 0.20 -0.04 1.64 2.10 3ksfB1 LEU 19 HB3 -0.00 0.00 0.04 -0.04 1.64 1.64 3ksfB1 LEU 19 HG -0.00 -0.03 0.01 -0.04 1.64 1.57 3ksfB1 LEU 19 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 3ksfB1 LEU 19 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3ksfB1 ILE 20 H -0.01 0.44 -0.17 -0.55 8.25 7.96 3ksfB1 ILE 20 HA -0.04 0.16 0.79 -0.75 4.18 4.34 3ksfB1 ILE 20 HB -0.05 -0.07 0.10 -0.04 1.89 1.84 3ksfB1 ILE 20 HG12 -0.01 0.31 0.03 -0.04 1.49 1.78 3ksfB1 ILE 20 HG13 -0.03 0.01 -0.19 -0.04 1.21 0.96 3ksfB1 ILE 20 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3ksfB1 ILE 20 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.68 3ksfB1 GLU 21 H -0.03 0.27 -0.49 -0.55 8.60 7.80 3ksfB1 GLU 21 HA -0.05 -0.02 0.47 -0.75 4.29 3.93 3ksfB1 GLU 21 HB2 -0.02 0.20 0.16 -0.04 2.09 2.40 3ksfB1 GLU 21 HB3 -0.02 0.06 0.10 -0.04 1.99 2.09 3ksfB1 GLU 21 HG2 -0.02 -0.02 -0.15 -0.04 2.34 2.10 3ksfB1 GLU 21 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.28 3ksfB1 ASP 22 H -0.09 0.12 0.20 -0.55 8.40 8.08 3ksfB1 ASP 22 HA -0.10 -0.02 0.35 -0.75 4.63 4.10 3ksfB1 ASP 22 HB2 -0.04 0.33 -0.02 -0.04 2.71 2.93 3ksfB1 ASP 22 HB3 -0.03 -0.07 0.18 -0.04 2.70 2.74 3ksfB1 GLU 23 H -0.19 0.48 -0.38 -0.55 8.60 7.95 3ksfB1 GLU 23 HA -0.11 0.09 0.92 -0.75 4.29 4.44 3ksfB1 GLU 23 HB2 -0.09 0.15 -0.02 -0.04 2.09 2.10 3ksfB1 GLU 23 HB3 -0.04 -0.20 0.02 -0.04 1.99 1.73 3ksfB1 GLU 23 HG2 -0.06 0.23 -0.31 -0.04 2.34 2.16 3ksfB1 GLU 23 HG3 -0.04 0.01 -0.06 -0.04 2.34 2.21 3ksfB1 HIS 24 H 0.04 -0.18 0.22 -0.55 8.41 7.93 3ksfB1 HIS 24 HA -0.00 0.36 0.74 -0.75 4.63 4.98 3ksfB1 HIS 24 HB2 0.02 -0.10 0.00 -0.04 3.26 3.14 3ksfB1 HIS 24 HB3 -0.00 0.03 0.10 -0.04 3.20 3.29 3ksfB1 HIS 24 HD2 0.01 -0.04 -0.15 -0.04 6.97 6.74 3ksfB1 HIS 24 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 3ksfB1 HIS 25 H 0.14 -0.11 0.17 -0.55 8.41 8.08 3ksfB1 HIS 25 HA 0.02 0.08 0.48 -0.75 4.63 4.45 3ksfB1 HIS 25 HB2 0.00 0.08 0.18 -0.04 3.26 3.50 3ksfB1 HIS 25 HB3 -0.02 -0.01 0.20 -0.04 3.20 3.33 3ksfB1 HIS 25 HD2 0.00 0.07 0.06 -0.04 6.97 7.06 3ksfB1 HIS 25 HE1 -0.02 0.06 0.01 -0.04 7.75 7.76 3ksfB1 MET 26 H -0.24 0.22 0.29 -0.55 8.47 8.19 3ksfB1 MET 26 HA -0.09 0.13 0.28 -0.75 4.52 4.09 3ksfB1 MET 26 HB2 -0.11 0.15 0.17 -0.04 2.15 2.32 3ksfB1 MET 26 HB3 -0.17 -0.06 0.15 -0.04 2.03 1.91 3ksfB1 MET 26 HG2 -0.12 -0.03 -0.22 -0.04 2.63 2.21 3ksfB1 MET 26 HG3 -0.13 -0.01 -0.01 -0.04 2.56 2.36 3ksfB1 MET 26 HE3 -0.06 0.00 -0.00 -0.04 2.10 2.00 3ksfB1 ILE 27 H -0.31 0.12 -0.04 -0.55 8.25 7.47 3ksfB1 ILE 27 HA -0.06 0.12 0.45 -0.75 4.18 3.93 3ksfB1 ILE 27 HB 0.16 -0.03 0.09 -0.04 1.89 2.07 3ksfB1 ILE 27 HG12 -0.10 -0.04 0.06 -0.04 1.49 1.37 3ksfB1 ILE 27 HG13 0.00 0.06 0.04 -0.04 1.21 1.26 3ksfB1 ILE 27 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 3ksfB1 ILE 27 HD13 -0.03 0.02 0.00 -0.04 0.88 0.83 3ksfB1 ALA 28 H 0.59 0.07 -0.25 -0.55 8.40 8.27 3ksfB1 ALA 28 HA 0.03 0.06 0.41 -0.75 4.34 4.09 3ksfB1 ALA 28 HB3 0.02 0.04 0.07 -0.04 1.41 1.49 3ksfB1 ILE 29 H 0.02 0.52 -0.19 -0.55 8.25 8.05 3ksfB1 ILE 29 HA -0.03 0.05 0.35 -0.75 4.18 3.79 3ksfB1 ILE 29 HB -0.07 0.07 0.02 -0.04 1.89 1.87 3ksfB1 ILE 29 HG12 -0.04 0.01 -0.09 -0.04 1.49 1.33 3ksfB1 ILE 29 HG13 -0.00 -0.01 -0.15 -0.04 1.21 1.01 3ksfB1 ILE 29 HG23 -0.09 0.00 -0.21 -0.04 0.93 0.58 3ksfB1 ILE 29 HD13 -0.04 0.03 -0.46 -0.04 0.88 0.37 3ksfB1 LEU 30 H -0.15 0.68 -0.07 -0.55 8.37 8.28 3ksfB1 LEU 30 HA -0.56 0.02 0.38 -0.75 4.35 3.43 3ksfB1 LEU 30 HB2 -0.22 0.11 0.17 -0.04 1.64 1.67 3ksfB1 LEU 30 HB3 -0.26 -0.01 -0.04 -0.04 1.64 1.29 3ksfB1 LEU 30 HG -1.55 -0.03 -0.04 -0.04 1.64 -0.01 3ksfB1 LEU 30 HD13 -0.58 0.01 -0.09 -0.04 0.93 0.23 3ksfB1 LEU 30 HD23 -0.19 -0.01 -0.10 -0.04 0.89 0.55 3ksfB1 SER 31 H -0.05 0.57 -0.20 -0.55 8.46 8.24 3ksfB1 SER 31 HA -0.01 -0.02 0.42 -0.75 4.49 4.13 3ksfB1 SER 31 HB2 -0.02 0.08 0.20 -0.04 3.95 4.16 3ksfB1 SER 31 HB3 -0.04 -0.04 0.03 -0.04 3.93 3.83 3ksfB1 ASN 32 H -0.02 0.65 -0.05 -0.55 8.53 8.56 3ksfB1 ASN 32 HA -0.02 0.01 0.44 -0.75 4.76 4.44 3ksfB1 ASN 32 HB2 -0.02 0.17 0.14 -0.04 2.88 3.14 3ksfB1 ASN 32 HB3 -0.01 -0.01 -0.05 -0.04 2.79 2.67 3ksfB1 ASN 32 HD21 -0.03 -0.04 -0.00 -0.04 7.03 6.92 3ksfB1 ASN 32 HD22 -0.02 0.07 -0.03 -0.04 7.74 7.72 3ksfB1 MET 33 H 0.01 0.69 -0.19 -0.55 8.47 8.44 3ksfB1 MET 33 HA 0.06 -0.01 0.38 -0.75 4.52 4.20 3ksfB1 MET 33 HB2 0.08 0.10 0.08 -0.04 2.15 2.37 3ksfB1 MET 33 HB3 0.23 -0.09 -0.04 -0.04 2.03 2.09 3ksfB1 MET 33 HG2 -0.00 0.15 0.03 -0.04 2.63 2.76 3ksfB1 MET 33 HG3 0.02 -0.05 -0.06 -0.04 2.56 2.43 3ksfB1 MET 33 HE3 0.10 -0.02 -0.04 -0.04 2.10 2.10 3ksfB1 SER 34 H 0.16 0.54 -0.37 -0.55 8.46 8.24 3ksfB1 SER 34 HA 0.03 -0.02 0.33 -0.75 4.49 4.08 3ksfB1 SER 34 HB2 -0.10 0.00 0.00 -0.04 3.95 3.82 3ksfB1 SER 34 HB3 0.21 0.14 -0.01 -0.04 3.93 4.24 3ksfB1 ALA 35 H -0.00 0.40 -0.27 -0.55 8.40 7.97 3ksfB1 ALA 35 HA -0.06 0.03 0.45 -0.75 4.34 4.01 3ksfB1 ALA 35 HB3 -0.04 0.04 0.08 -0.04 1.41 1.44 3ksfB1 LEU 36 H 0.01 0.50 -0.11 -0.55 8.37 8.22 3ksfB1 LEU 36 HA -0.00 0.03 0.34 -0.75 4.35 3.96 3ksfB1 LEU 36 HB2 0.01 0.06 0.05 -0.04 1.64 1.73 3ksfB1 LEU 36 HB3 0.04 0.05 0.10 -0.04 1.64 1.79 3ksfB1 LEU 36 HG 0.02 -0.04 -0.26 -0.04 1.64 1.32 3ksfB1 LEU 36 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.83 3ksfB1 LEU 36 HD23 0.03 0.00 -0.18 -0.04 0.89 0.71 3ksfB1 LEU 37 H 0.03 0.60 -0.15 -0.55 8.37 8.30 3ksfB1 LEU 37 HA 0.03 -0.02 0.35 -0.75 4.35 3.96 3ksfB1 LEU 37 HB2 -0.01 0.12 0.07 -0.04 1.64 1.78 3ksfB1 LEU 37 HB3 0.02 -0.06 -0.04 -0.04 1.64 1.51 3ksfB1 LEU 37 HG 0.07 0.19 0.04 -0.04 1.64 1.90 3ksfB1 LEU 37 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.78 3ksfB1 LEU 37 HD23 0.09 -0.03 -0.08 -0.04 0.89 0.83 3ksfB1 ASN 38 H -0.03 0.47 -0.27 -0.55 8.53 8.15 3ksfB1 ASN 38 HA -0.02 -0.00 0.36 -0.75 4.76 4.34 3ksfB1 ASN 38 HB2 -0.08 0.12 0.17 -0.04 2.88 3.05 3ksfB1 ASN 38 HB3 -0.05 0.07 0.13 -0.04 2.79 2.90 3ksfB1 ASN 38 HD21 -0.06 -0.05 -0.07 -0.04 7.03 6.81 3ksfB1 ASN 38 HD22 -0.06 0.01 -0.06 -0.04 7.74 7.58 3ksfB1 ASP 39 H -0.02 0.47 -0.32 -0.55 8.40 7.98 3ksfB1 ASP 39 HA -0.02 0.06 0.52 -0.75 4.63 4.43 3ksfB1 ASP 39 HB2 -0.02 0.09 0.08 -0.04 2.71 2.83 3ksfB1 ASP 39 HB3 -0.02 -0.10 0.07 -0.04 2.70 2.62 3ksfB1 ASN 40 H -0.01 0.32 -0.34 -0.55 8.53 7.96 3ksfB1 ASN 40 HA -0.03 0.20 1.02 -0.75 4.76 5.19 3ksfB1 ASN 40 HB2 -0.01 0.09 0.02 -0.04 2.88 2.94 3ksfB1 ASN 40 HB3 -0.05 -0.17 0.09 -0.04 2.79 2.62 3ksfB1 ASN 40 HD21 -0.01 -0.08 -0.09 -0.04 7.03 6.81 3ksfB1 ASN 40 HD22 -0.00 0.47 0.01 -0.04 7.74 8.17 3ksfB1 LEU 41 H -0.01 0.45 -0.04 -0.55 8.37 8.22 3ksfB1 LEU 41 HA -0.04 0.04 0.88 -0.75 4.35 4.48 3ksfB1 LEU 41 HB2 0.05 0.08 0.04 -0.04 1.64 1.77 3ksfB1 LEU 41 HB3 0.09 0.01 -0.06 -0.04 1.64 1.63 3ksfB1 LEU 41 HG 0.04 0.04 -0.09 -0.04 1.64 1.59 3ksfB1 LEU 41 HD13 0.14 -0.02 -0.10 -0.04 0.93 0.91 3ksfB1 LEU 41 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.83 3ksfB1 ASP 42 H -0.04 0.14 0.08 -0.55 8.40 8.04 3ksfB1 ASP 42 HA -0.02 0.18 0.75 -0.75 4.63 4.78 3ksfB1 ASP 42 HB2 -0.04 0.05 0.03 -0.04 2.71 2.71 3ksfB1 ASP 42 HB3 -0.04 0.07 0.10 -0.04 2.70 2.79 3ksfB1 GLN 43 H -0.02 0.13 0.18 -0.55 8.47 8.21 3ksfB1 GLN 43 HA -0.02 0.02 0.40 -0.75 4.36 4.00 3ksfB1 GLN 43 HB2 -0.07 0.16 -0.18 -0.04 2.15 2.01 3ksfB1 GLN 43 HB3 -0.07 -0.08 0.20 -0.04 2.02 2.03 3ksfB1 GLN 43 HG2 -0.03 -0.11 0.05 -0.04 2.40 2.27 3ksfB1 GLN 43 HG3 -0.05 0.09 0.06 -0.04 2.39 2.46 3ksfB1 GLN 43 HE21 -0.02 -0.10 0.01 -0.04 6.97 6.82 3ksfB1 GLN 43 HE22 -0.03 0.45 0.05 -0.04 7.69 8.12 3ksfB1 ILE 44 H 0.01 0.25 0.07 -0.55 8.25 8.03 3ksfB1 ILE 44 HA 0.06 0.08 0.94 -0.75 4.18 4.50 3ksfB1 ILE 44 HB 0.14 0.03 0.08 -0.04 1.89 2.11 3ksfB1 ILE 44 HG12 0.03 0.05 -0.15 -0.04 1.49 1.38 3ksfB1 ILE 44 HG13 0.04 -0.03 -0.22 -0.04 1.21 0.95 3ksfB1 ILE 44 HG23 0.14 0.02 -0.38 -0.04 0.93 0.67 3ksfB1 ILE 44 HD13 0.05 0.00 -0.11 -0.04 0.88 0.78 3ksfB1 ASN 45 H 0.14 0.51 0.41 -0.55 8.53 9.04 3ksfB1 ASN 45 HA 0.07 0.26 1.14 -0.75 4.76 5.48 3ksfB1 ASN 45 HB2 0.12 -0.05 0.11 -0.04 2.88 3.01 3ksfB1 ASN 45 HB3 0.08 -0.01 -0.05 -0.04 2.79 2.77 3ksfB1 ASN 45 HD21 0.12 -0.11 -0.33 -0.04 7.03 6.67 3ksfB1 ASN 45 HD22 0.18 -0.06 -0.19 -0.04 7.74 7.63 3ksfB1 TRP 46 H 0.24 0.30 0.30 -0.55 7.97 8.26 3ksfB1 TRP 46 HA 0.03 0.31 0.81 -0.75 4.62 5.01 3ksfB1 TRP 46 HB2 0.01 -0.02 -0.24 -0.04 3.23 2.94 3ksfB1 TRP 46 HB3 0.01 -0.14 0.01 -0.04 3.23 3.07 3ksfB1 TRP 46 HD1 -0.00 -0.12 0.04 -0.04 7.22 7.10 3ksfB1 TRP 46 HE1 -0.61 0.34 -0.20 -0.04 10.20 9.69 3ksfB1 TRP 46 HE3 -0.02 -0.03 -0.43 -0.04 7.59 7.07 3ksfB1 TRP 46 HZ2 -1.19 0.03 -0.18 -0.04 7.44 6.07 3ksfB1 TRP 46 HZ3 -0.02 0.01 -0.17 -0.04 7.13 6.91 3ksfB1 TRP 46 HH2 -0.46 0.04 -0.22 -0.04 7.19 6.51 3ksfB1 VAL 47 H -0.62 0.54 0.28 -0.55 8.24 7.89 3ksfB1 VAL 47 HA 0.02 0.26 0.96 -0.75 4.13 4.62 3ksfB1 VAL 47 HB -0.02 0.02 -0.05 -0.04 2.12 2.04 3ksfB1 VAL 47 HG13 -0.15 -0.01 0.10 -0.04 0.97 0.87 3ksfB1 VAL 47 HG23 -0.14 -0.02 -0.05 -0.04 0.95 0.70 3ksfB1 GLY 48 H -0.15 0.67 0.39 -0.55 8.43 8.80 3ksfB1 GLY 48 HA2 -0.37 0.11 0.62 -0.51 4.01 3.86 3ksfB1 GLY 48 HA3 -0.55 0.03 0.51 -0.51 4.01 3.49 3ksfB1 PHE 49 H 0.14 0.62 0.21 -0.55 8.34 8.75 3ksfB1 PHE 49 HA 0.15 0.25 1.16 -0.75 4.62 5.43 3ksfB1 PHE 49 HB2 0.01 -0.03 0.02 -0.04 3.15 3.10 3ksfB1 PHE 49 HB3 0.04 0.03 0.05 -0.04 3.06 3.13 3ksfB1 PHE 49 HD2 0.01 0.12 -0.10 -0.04 7.28 7.27 3ksfB1 PHE 49 HE2 -0.00 0.03 -0.10 -0.04 7.38 7.27 3ksfB1 PHE 49 HZ 0.01 -0.01 -0.16 -0.04 7.32 7.11 3ksfB1 TYR 50 H 0.36 0.45 0.33 -0.55 8.29 8.88 3ksfB1 TYR 50 HA 0.12 0.24 0.79 -0.75 4.56 4.95 3ksfB1 TYR 50 HB2 0.05 -0.08 -0.04 -0.04 3.06 2.95 3ksfB1 TYR 50 HB3 0.03 -0.01 -0.20 -0.04 2.98 2.76 3ksfB1 TYR 50 HD2 0.05 -0.00 -0.38 -0.04 7.15 6.77 3ksfB1 TYR 50 HE2 -0.10 0.11 -0.19 -0.04 6.85 6.63 3ksfB1 LEU 51 H 0.12 0.76 0.28 -0.55 8.37 8.99 3ksfB1 LEU 51 HA 0.07 0.19 1.14 -0.75 4.35 4.99 3ksfB1 LEU 51 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 3ksfB1 LEU 51 HB3 0.02 0.09 0.01 -0.04 1.64 1.72 3ksfB1 LEU 51 HG 0.04 -0.07 -0.18 -0.04 1.64 1.39 3ksfB1 LEU 51 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.83 3ksfB1 LEU 51 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 3ksfB1 LEU 52 H 0.02 0.69 0.03 -0.55 8.37 8.55 3ksfB1 LEU 52 HA 0.03 0.16 0.57 -0.75 4.35 4.36 3ksfB1 LEU 52 HB2 -0.01 -0.10 -0.28 -0.04 1.64 1.21 3ksfB1 LEU 52 HB3 -0.01 0.08 0.08 -0.04 1.64 1.74 3ksfB1 LEU 52 HG -0.00 -0.10 -0.20 -0.04 1.64 1.30 3ksfB1 LEU 52 HD13 -0.00 0.02 -0.30 -0.04 0.93 0.60 3ksfB1 LEU 52 HD23 -0.03 0.04 -0.07 -0.04 0.89 0.78 3ksfB1 GLU 53 H 0.03 0.78 0.30 -0.55 8.60 9.17 3ksfB1 GLU 53 HA 0.02 0.10 0.84 -0.75 4.29 4.49 3ksfB1 GLU 53 HB2 0.03 0.02 0.01 -0.04 2.09 2.11 3ksfB1 GLU 53 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 3ksfB1 GLU 53 HG2 0.01 0.14 -0.38 -0.04 2.34 2.07 3ksfB1 GLU 53 HG3 0.03 0.04 -0.50 -0.04 2.34 1.87 3ksfB1 GLN 54 H 0.02 0.16 0.11 -0.55 8.47 8.21 3ksfB1 GLN 54 HA 0.02 0.02 0.34 -0.75 4.36 3.98 3ksfB1 GLN 54 HB2 0.04 0.20 -0.00 -0.04 2.15 2.35 3ksfB1 GLN 54 HB3 0.03 0.00 0.15 -0.04 2.02 2.15 3ksfB1 GLN 54 HG2 0.02 0.01 0.01 -0.04 2.40 2.40 3ksfB1 GLN 54 HG3 0.03 -0.10 -0.20 -0.04 2.39 2.08 3ksfB1 GLN 54 HE21 0.03 0.00 -0.04 -0.04 6.97 6.92 3ksfB1 GLN 54 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 3ksfB1 ASN 55 H 0.01 0.06 -0.13 -0.55 8.53 7.93 3ksfB1 ASN 55 HA 0.01 0.00 0.23 -0.75 4.76 4.24 3ksfB1 ASN 55 HB2 0.01 0.17 -0.22 -0.04 2.88 2.80 3ksfB1 ASN 55 HB3 0.01 -0.02 0.22 -0.04 2.79 2.96 3ksfB1 ASN 55 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 3ksfB1 ASN 55 HD22 0.01 0.03 -0.17 -0.04 7.74 7.57 3ksfB1 GLU 56 H 0.03 0.28 -0.41 -0.55 8.60 7.95 3ksfB1 GLU 56 HA 0.02 -0.01 0.56 -0.75 4.29 4.10 3ksfB1 GLU 56 HB2 0.06 -0.06 -0.01 -0.04 2.09 2.04 3ksfB1 GLU 56 HB3 0.04 0.08 -0.24 -0.04 1.99 1.83 3ksfB1 GLU 56 HG2 0.08 0.22 -0.09 -0.04 2.34 2.51 3ksfB1 GLU 56 HG3 0.09 0.00 -0.52 -0.04 2.34 1.88 3ksfB1 LEU 57 H 0.01 0.61 0.21 -0.55 8.37 8.66 3ksfB1 LEU 57 HA 0.06 0.23 0.67 -0.75 4.35 4.55 3ksfB1 LEU 57 HB2 -0.06 0.05 0.08 -0.04 1.64 1.66 3ksfB1 LEU 57 HB3 0.05 -0.03 -0.17 -0.04 1.64 1.45 3ksfB1 LEU 57 HG -0.03 -0.03 -0.22 -0.04 1.64 1.32 3ksfB1 LEU 57 HD13 -0.15 0.01 -0.32 -0.04 0.93 0.43 3ksfB1 LEU 57 HD23 0.04 0.01 -0.40 -0.04 0.89 0.49 3ksfB1 ILE 58 H 0.11 0.64 0.34 -0.55 8.25 8.79 3ksfB1 ILE 58 HA -0.01 0.31 1.08 -0.75 4.18 4.80 3ksfB1 ILE 58 HB 0.02 -0.05 0.11 -0.04 1.89 1.93 3ksfB1 ILE 58 HG12 0.05 0.05 -0.21 -0.04 1.49 1.34 3ksfB1 ILE 58 HG13 0.03 -0.05 -0.06 -0.04 1.21 1.09 3ksfB1 ILE 58 HG23 -0.12 0.02 -0.02 -0.04 0.93 0.77 3ksfB1 ILE 58 HD13 0.03 0.05 -0.16 -0.04 0.88 0.75 3ksfB1 LEU 59 H 0.03 0.54 0.31 -0.55 8.37 8.71 3ksfB1 LEU 59 HA -0.43 -0.02 0.46 -0.75 4.35 3.61 3ksfB1 LEU 59 HB2 -0.01 0.14 0.15 -0.04 1.64 1.88 3ksfB1 LEU 59 HB3 -0.01 -0.10 0.16 -0.04 1.64 1.65 3ksfB1 LEU 59 HG 0.12 0.12 -0.22 -0.04 1.64 1.62 3ksfB1 LEU 59 HD13 -0.27 -0.02 -0.04 -0.04 0.93 0.57 3ksfB1 LEU 59 HD23 0.08 -0.02 -0.14 -0.04 0.89 0.76 3ksfB1 GLY 60 H -0.14 0.62 0.42 -0.55 8.43 8.79 3ksfB1 GLY 60 HA2 0.04 0.12 0.86 -0.51 4.01 4.52 3ksfB1 GLY 60 HA3 0.06 -0.05 0.31 -0.51 4.01 3.82 3ksfB1 PRO 61 HA -0.03 0.04 0.45 -0.51 4.44 4.38 3ksfB1 PRO 61 HB2 0.09 0.06 -0.26 -0.04 2.28 2.13 3ksfB1 PRO 61 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 3ksfB1 PRO 61 HG2 -0.02 0.05 0.07 -0.04 2.03 2.09 3ksfB1 PRO 61 HG3 -0.01 0.03 0.09 -0.04 2.03 2.11 3ksfB1 PRO 61 HD2 0.05 0.07 0.12 -0.04 3.68 3.88 3ksfB1 PRO 61 HD3 0.02 0.10 0.20 -0.04 3.65 3.93 3ksfB1 PHE 62 H -0.38 0.24 0.28 -0.55 8.34 7.93 3ksfB1 PHE 62 HA -0.37 0.14 0.79 -0.75 4.62 4.42 3ksfB1 PHE 62 HB2 -1.56 0.00 -0.08 -0.04 3.15 1.47 3ksfB1 PHE 62 HB3 -0.46 0.05 -0.23 -0.04 3.06 2.39 3ksfB1 PHE 62 HD2 -0.41 0.15 -0.40 -0.04 7.28 6.57 3ksfB1 PHE 62 HE2 0.08 0.04 -0.45 -0.04 7.38 7.01 3ksfB1 PHE 62 HZ 0.13 -0.10 -0.23 -0.04 7.32 7.08 3ksfB1 GLN 63 H -0.45 0.81 0.36 -0.55 8.47 8.64 3ksfB1 GLN 63 HA -0.29 0.13 0.94 -0.75 4.36 4.39 3ksfB1 GLN 63 HB2 -0.21 -0.00 0.22 -0.04 2.15 2.12 3ksfB1 GLN 63 HB3 -0.15 -0.00 0.04 -0.04 2.02 1.87 3ksfB1 GLN 63 HG2 -0.16 -0.08 -0.42 -0.04 2.40 1.71 3ksfB1 GLN 63 HG3 -0.11 0.05 -0.18 -0.04 2.39 2.11 3ksfB1 GLN 63 HE21 -0.14 -0.02 -0.04 -0.04 6.97 6.73 3ksfB1 GLN 63 HE22 -0.13 -0.04 -0.22 -0.04 7.69 7.26 3ksfB1 GLY 64 H -0.13 0.28 0.15 -0.55 8.43 8.19 3ksfB1 GLY 64 HA2 -0.13 0.05 0.31 -0.51 4.01 3.72 3ksfB1 GLY 64 HA3 -0.08 0.13 0.84 -0.51 4.01 4.39 3ksfB1 HIS 65 H 0.26 0.13 0.15 -0.55 8.41 8.40 3ksfB1 HIS 65 HA 0.23 0.12 0.61 -0.75 4.63 4.83 3ksfB1 HIS 65 HB2 0.21 -0.03 0.07 -0.04 3.26 3.47 3ksfB1 HIS 65 HB3 0.14 0.06 0.10 -0.04 3.20 3.45 3ksfB1 HIS 65 HD2 0.10 0.04 -0.01 -0.04 6.97 7.05 3ksfB1 HIS 65 HE1 0.07 -0.01 0.02 -0.04 7.75 7.79 3ksfB1 PRO 66 HA 0.39 0.05 0.35 -0.51 4.44 4.72 3ksfB1 PRO 66 HB2 0.12 -0.02 -0.01 -0.04 2.28 2.33 3ksfB1 PRO 66 HB3 0.16 0.04 0.07 -0.04 2.02 2.25 3ksfB1 PRO 66 HG2 0.13 0.02 0.07 -0.04 2.03 2.21 3ksfB1 PRO 66 HG3 0.22 0.07 0.08 -0.04 2.03 2.36 3ksfB1 PRO 66 HD2 0.20 0.06 0.18 -0.04 3.68 4.08 3ksfB1 PRO 66 HD3 0.29 0.14 0.24 -0.04 3.65 4.27 3ksfB1 ALA 67 H 0.01 0.19 0.13 -0.55 8.40 8.19 3ksfB1 ALA 67 HA -0.11 0.12 0.77 -0.75 4.34 4.38 3ksfB1 ALA 67 HB3 -0.35 0.02 -0.07 -0.04 1.41 0.97 3ksfB1 CYS 68 H -0.11 0.08 0.07 -0.55 8.50 7.99 3ksfB1 CYS 68 HA 0.01 0.01 0.43 -0.75 4.58 4.28 3ksfB1 CYS 68 HB2 -0.06 0.00 0.05 -0.04 2.97 2.92 3ksfB1 CYS 68 HB3 0.00 0.07 -0.03 -0.04 2.97 2.97 3ksfB1 VAL 69 H 0.06 0.08 0.20 -0.55 8.24 8.02 3ksfB1 VAL 69 HA -0.00 0.11 0.56 -0.75 4.13 4.04 3ksfB1 VAL 69 HB 0.07 -0.04 0.17 -0.04 2.12 2.28 3ksfB1 VAL 69 HG13 -0.45 0.01 -0.06 -0.04 0.97 0.43 3ksfB1 VAL 69 HG23 0.04 0.02 0.07 -0.04 0.95 1.04 3ksfB1 HIS 70 H 0.18 0.05 0.04 -0.55 8.41 8.14 3ksfB1 HIS 70 HA 0.06 0.41 1.15 -0.75 4.63 5.49 3ksfB1 HIS 70 HB2 0.01 -0.05 0.08 -0.04 3.26 3.26 3ksfB1 HIS 70 HB3 0.01 0.06 -0.04 -0.04 3.20 3.19 3ksfB1 HIS 70 HD2 0.02 -0.09 0.04 -0.04 6.97 6.90 3ksfB1 HIS 70 HE1 0.03 0.02 -0.05 -0.04 7.75 7.70 3ksfB1 ILE 71 H 0.05 0.67 0.20 -0.55 8.25 8.62 3ksfB1 ILE 71 HA -0.04 0.20 0.90 -0.75 4.18 4.48 3ksfB1 ILE 71 HB -0.19 -0.08 0.04 -0.04 1.89 1.62 3ksfB1 ILE 71 HG12 -0.16 0.07 -0.23 -0.04 1.49 1.14 3ksfB1 ILE 71 HG13 -0.11 0.04 -0.51 -0.04 1.21 0.58 3ksfB1 ILE 71 HG23 -0.17 -0.01 -0.07 -0.04 0.93 0.64 3ksfB1 ILE 71 HD13 -0.78 -0.03 -0.14 -0.04 0.88 -0.11 3ksfB1 PRO 72 HA 0.01 0.08 0.57 -0.51 4.44 4.59 3ksfB1 PRO 72 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 3ksfB1 PRO 72 HB3 -0.00 0.08 0.10 -0.04 2.02 2.16 3ksfB1 PRO 72 HG2 -0.01 0.03 0.03 -0.04 2.03 2.05 3ksfB1 PRO 72 HG3 0.01 0.05 -0.00 -0.04 2.03 2.04 3ksfB1 PRO 72 HD2 -0.02 0.06 0.16 -0.04 3.68 3.84 3ksfB1 PRO 72 HD3 0.00 0.22 0.06 -0.04 3.65 3.90 3ksfB1 ILE 73 H -0.00 0.24 0.23 -0.55 8.25 8.17 3ksfB1 ILE 73 HA -0.02 0.01 0.52 -0.75 4.18 3.93 3ksfB1 ILE 73 HB 0.00 0.04 0.11 -0.04 1.89 2.00 3ksfB1 ILE 73 HG12 -0.01 -0.03 -0.11 -0.04 1.49 1.30 3ksfB1 ILE 73 HG13 0.00 0.04 -0.09 -0.04 1.21 1.12 3ksfB1 ILE 73 HG23 -0.00 -0.00 -0.14 -0.04 0.93 0.75 3ksfB1 ILE 73 HD13 0.00 0.00 -0.16 -0.04 0.88 0.68 3ksfB1 GLY 74 H -0.01 0.52 0.12 -0.55 8.43 8.52 3ksfB1 GLY 74 HA2 0.02 -0.03 0.12 -0.51 4.01 3.61 3ksfB1 GLY 74 HA3 0.01 0.15 0.49 -0.51 4.01 4.15 3ksfB1 LYS 75 H -0.01 0.40 -0.40 -0.55 8.42 7.85 3ksfB1 LYS 75 HA 0.03 0.18 0.87 -0.75 4.32 4.65 3ksfB1 LYS 75 HB2 -0.03 0.04 0.06 -0.04 1.87 1.90 3ksfB1 LYS 75 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 3ksfB1 LYS 75 HG2 -0.00 0.08 -0.44 -0.04 1.46 1.06 3ksfB1 LYS 75 HG3 -0.01 -0.04 -0.08 -0.04 1.46 1.29 3ksfB1 LYS 75 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.54 3ksfB1 LYS 75 HD3 0.02 0.12 -0.48 -0.04 1.68 1.30 3ksfB1 LYS 75 HE2 0.00 0.11 -0.14 -0.04 2.99 2.93 3ksfB1 LYS 75 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.83 3ksfB1 GLY 76 H 0.09 0.30 0.10 -0.55 8.43 8.37 3ksfB1 GLY 76 HA2 0.01 0.15 0.38 -0.51 4.01 4.04 3ksfB1 GLY 76 HA3 -0.09 0.07 0.52 -0.51 4.01 4.00 3ksfB1 VAL 77 H -0.37 0.15 0.09 -0.55 8.24 7.56 3ksfB1 VAL 77 HA -0.66 0.12 0.28 -0.75 4.13 3.11 3ksfB1 VAL 77 HB -0.31 -0.01 -0.02 -0.04 2.12 1.75 3ksfB1 VAL 77 HG13 -0.26 0.01 -0.19 -0.04 0.97 0.48 3ksfB1 VAL 77 HG23 -0.90 0.01 -0.02 -0.04 0.95 -0.01 3ksfB1 CYS 78 H -0.24 0.11 -0.17 -0.55 8.50 7.65 3ksfB1 CYS 78 HA -0.14 0.09 0.34 -0.75 4.58 4.11 3ksfB1 CYS 78 HB2 -0.36 0.04 -0.01 -0.04 2.97 2.60 3ksfB1 CYS 78 HB3 -0.36 0.04 -0.16 -0.04 2.97 2.46 3ksfB1 GLY 79 H -0.14 0.32 -0.24 -0.55 8.43 7.82 3ksfB1 GLY 79 HA2 -0.07 0.05 0.36 -0.51 4.01 3.84 3ksfB1 GLY 79 HA3 -0.05 0.30 0.30 -0.51 4.01 4.04 3ksfB1 THR 80 H -0.01 0.58 -0.56 -0.55 8.28 7.74 3ksfB1 THR 80 HA 0.05 -0.00 0.43 -0.75 4.39 4.11 3ksfB1 THR 80 HB 0.17 0.08 -0.04 -0.04 4.32 4.49 3ksfB1 THR 80 HG23 0.15 -0.01 -0.10 -0.04 1.22 1.22 3ksfB1 ALA 81 H -0.03 0.34 -0.38 -0.55 8.40 7.79 3ksfB1 ALA 81 HA 0.02 0.23 0.41 -0.75 4.34 4.24 3ksfB1 ALA 81 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 3ksfB1 VAL 82 H -0.02 0.20 -0.52 -0.55 8.24 7.35 3ksfB1 VAL 82 HA -0.04 0.10 0.48 -0.75 4.13 3.92 3ksfB1 VAL 82 HB -0.02 0.04 0.12 -0.04 2.12 2.21 3ksfB1 VAL 82 HG13 -0.03 -0.00 -0.17 -0.04 0.97 0.73 3ksfB1 VAL 82 HG23 -0.05 0.04 -0.13 -0.04 0.95 0.77 3ksfB1 SER 83 H 0.00 0.42 0.08 -0.55 8.46 8.42 3ksfB1 SER 83 HA 0.01 0.05 0.35 -0.75 4.49 4.14 3ksfB1 SER 83 HB2 0.02 0.02 0.01 -0.04 3.95 3.96 3ksfB1 SER 83 HB3 0.01 -0.06 0.08 -0.04 3.93 3.92 3ksfB1 GLU 84 H 0.03 0.61 -0.16 -0.55 8.60 8.54 3ksfB1 GLU 84 HA 0.03 0.08 0.52 -0.75 4.29 4.17 3ksfB1 GLU 84 HB2 0.04 0.09 0.00 -0.04 2.09 2.18 3ksfB1 GLU 84 HB3 0.04 -0.05 0.03 -0.04 1.99 1.96 3ksfB1 GLU 84 HG2 0.03 -0.04 -0.07 -0.04 2.34 2.22 3ksfB1 GLU 84 HG3 0.05 0.08 0.05 -0.04 2.34 2.47 3ksfB1 ARG 85 H 0.03 0.11 -0.72 -0.55 8.46 7.33 3ksfB1 ARG 85 HA 0.06 0.04 0.33 -0.75 4.34 4.02 3ksfB1 ARG 85 HB2 0.09 0.13 -0.01 -0.04 1.90 2.07 3ksfB1 ARG 85 HB3 0.19 -0.11 0.17 -0.04 1.80 2.01 3ksfB1 ARG 85 HG2 0.05 -0.01 0.03 -0.04 1.67 1.70 3ksfB1 ARG 85 HG3 0.05 0.15 -0.35 -0.04 1.67 1.48 3ksfB1 ARG 85 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.19 3ksfB1 ARG 85 HD3 0.06 -0.02 -0.05 -0.04 3.22 3.18 3ksfB1 ARG 86 H 0.06 0.29 -0.10 -0.55 8.46 8.15 3ksfB1 ARG 86 HA 0.10 0.08 0.73 -0.75 4.34 4.50 3ksfB1 ARG 86 HB2 0.04 -0.07 0.06 -0.04 1.90 1.89 3ksfB1 ARG 86 HB3 0.05 0.14 -0.23 -0.04 1.80 1.72 3ksfB1 ARG 86 HG2 0.04 -0.01 -0.22 -0.04 1.67 1.44 3ksfB1 ARG 86 HG3 0.05 -0.00 -0.36 -0.04 1.67 1.31 3ksfB1 ARG 86 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.14 3ksfB1 ARG 86 HD3 0.03 0.00 -0.06 -0.04 3.22 3.15 3ksfB1 THR 87 H 0.05 0.08 0.16 -0.55 8.28 8.02 3ksfB1 THR 87 HA 0.02 0.21 0.63 -0.75 4.39 4.50 3ksfB1 THR 87 HB 0.02 -0.06 0.10 -0.04 4.32 4.34 3ksfB1 THR 87 HG23 -0.01 0.01 -0.22 -0.04 1.22 0.95 3ksfB1 GLN 88 H -0.01 0.56 0.39 -0.55 8.47 8.87 3ksfB1 GLN 88 HA 0.05 0.18 0.87 -0.75 4.36 4.70 3ksfB1 GLN 88 HB2 -0.03 -0.13 0.13 -0.04 2.15 2.08 3ksfB1 GLN 88 HB3 0.06 -0.05 -0.05 -0.04 2.02 1.95 3ksfB1 GLN 88 HG2 0.02 0.13 -0.02 -0.04 2.40 2.49 3ksfB1 GLN 88 HG3 0.01 0.11 -0.03 -0.04 2.39 2.44 3ksfB1 GLN 88 HE21 0.15 0.01 -0.11 -0.04 6.97 6.99 3ksfB1 GLN 88 HE22 0.29 -0.09 -0.09 -0.04 7.69 7.76 3ksfB1 VAL 89 H 0.05 0.27 0.08 -0.55 8.24 8.09 3ksfB1 VAL 89 HA 0.02 0.21 1.05 -0.75 4.13 4.66 3ksfB1 VAL 89 HB 0.05 -0.01 0.12 -0.04 2.12 2.24 3ksfB1 VAL 89 HG13 0.11 -0.03 -0.18 -0.04 0.97 0.83 3ksfB1 VAL 89 HG23 0.01 -0.00 -0.21 -0.04 0.95 0.71 3ksfB1 VAL 90 H 0.06 0.97 0.31 -0.55 8.24 9.02 3ksfB1 VAL 90 HA 0.09 0.17 0.94 -0.75 4.13 4.57 3ksfB1 VAL 90 HB -0.01 -0.09 0.11 -0.04 2.12 2.09 3ksfB1 VAL 90 HG13 0.06 -0.04 -0.32 -0.04 0.97 0.62 3ksfB1 VAL 90 HG23 0.00 0.03 -0.22 -0.04 0.95 0.72 3ksfB1 ALA 91 H 0.05 0.25 0.18 -0.55 8.40 8.33 3ksfB1 ALA 91 HA 0.04 0.03 0.71 -0.75 4.34 4.36 3ksfB1 ALA 91 HB3 0.02 0.04 0.13 -0.04 1.41 1.57 3ksfB1 ASP 92 H 0.02 0.08 -0.15 -0.55 8.40 7.80 3ksfB1 ASP 92 HA -0.08 0.44 0.75 -0.75 4.63 4.99 3ksfB1 ASP 92 HB2 -0.01 0.11 -0.09 -0.04 2.71 2.68 3ksfB1 ASP 92 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 3ksfB1 VAL 93 H -0.20 0.72 0.08 -0.55 8.24 8.29 3ksfB1 VAL 93 HA -0.19 0.00 0.32 -0.75 4.13 3.52 3ksfB1 VAL 93 HB -1.16 -0.04 -0.04 -0.04 2.12 0.85 3ksfB1 VAL 93 HG13 -0.17 -0.00 -0.27 -0.04 0.97 0.48 3ksfB1 VAL 93 HG23 -0.33 0.07 -0.15 -0.04 0.95 0.50 3ksfB1 HIS 94 H -0.20 0.12 -0.35 -0.55 8.41 7.43 3ksfB1 HIS 94 HA 0.01 0.13 0.47 -0.75 4.63 4.48 3ksfB1 HIS 94 HB2 -0.00 -0.02 0.01 -0.04 3.26 3.20 3ksfB1 HIS 94 HB3 0.02 0.03 0.07 -0.04 3.20 3.28 3ksfB1 HIS 94 HD2 0.17 -0.01 -0.09 -0.04 6.97 7.00 3ksfB1 HIS 94 HE1 0.03 0.04 -0.01 -0.04 7.75 7.76 3ksfB1 GLN 95 H 0.04 0.44 -0.40 -0.55 8.47 8.00 3ksfB1 GLN 95 HA 0.05 0.17 0.72 -0.75 4.36 4.54 3ksfB1 GLN 95 HB2 0.03 0.10 0.10 -0.04 2.15 2.34 3ksfB1 GLN 95 HB3 0.01 -0.03 0.15 -0.04 2.02 2.12 3ksfB1 GLN 95 HG2 0.05 -0.07 -0.13 -0.04 2.40 2.21 3ksfB1 GLN 95 HG3 0.02 -0.03 0.00 -0.04 2.39 2.35 3ksfB1 GLN 95 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 3ksfB1 GLN 95 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 3ksfB1 PHE 96 H 0.12 0.37 -0.43 -0.55 8.34 7.85 3ksfB1 PHE 96 HA -0.02 0.08 0.69 -0.75 4.62 4.62 3ksfB1 PHE 96 HB2 -0.11 -0.10 0.03 -0.04 3.15 2.93 3ksfB1 PHE 96 HB3 -0.09 0.06 0.04 -0.04 3.06 3.03 3ksfB1 PHE 96 HD2 -0.01 0.10 -0.28 -0.04 7.28 7.06 3ksfB1 PHE 96 HE2 -0.01 0.04 -0.19 -0.04 7.38 7.18 3ksfB1 PHE 96 HZ -0.01 0.04 -0.15 -0.04 7.32 7.16 3ksfB1 LYS 97 H -0.52 0.11 0.08 -0.55 8.42 7.54 3ksfB1 LYS 97 HA -0.03 0.00 0.31 -0.75 4.32 3.84 3ksfB1 LYS 97 HB2 -0.22 0.02 0.12 -0.04 1.87 1.75 3ksfB1 LYS 97 HB3 -0.23 -0.01 0.07 -0.04 1.79 1.58 3ksfB1 LYS 97 HG2 -0.01 0.03 -0.20 -0.04 1.46 1.24 3ksfB1 LYS 97 HG3 -0.04 -0.02 0.02 -0.04 1.46 1.38 3ksfB1 LYS 97 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 3ksfB1 LYS 97 HD3 -0.09 -0.00 0.00 -0.04 1.68 1.55 3ksfB1 LYS 97 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 3ksfB1 LYS 97 HE3 -0.10 -0.03 -0.03 -0.04 2.99 2.79 3ksfB1 GLY 98 H 0.06 0.09 0.15 -0.55 8.43 8.18 3ksfB1 GLY 98 HA2 0.07 0.02 0.36 -0.51 4.01 3.96 3ksfB1 GLY 98 HA3 0.07 -0.00 0.34 -0.51 4.01 3.91 3ksfB1 HIS 99 H 0.22 0.15 -0.01 -0.55 8.41 8.22 3ksfB1 HIS 99 HA 0.09 -0.06 0.38 -0.75 4.63 4.29 3ksfB1 HIS 99 HB2 0.14 0.25 0.13 -0.04 3.26 3.74 3ksfB1 HIS 99 HB3 0.08 -0.04 0.11 -0.04 3.20 3.31 3ksfB1 HIS 99 HD2 -0.11 -0.17 -0.01 -0.04 6.97 6.63 3ksfB1 HIS 99 HE1 0.02 0.12 -0.12 -0.04 7.75 7.73 3ksfB1 ILE 100 H -0.02 0.02 0.13 -0.55 8.25 7.84 3ksfB1 ILE 100 HA -0.16 0.24 0.90 -0.75 4.18 4.40 3ksfB1 ILE 100 HB -0.11 0.01 0.07 -0.04 1.89 1.82 3ksfB1 ILE 100 HG12 -0.07 -0.12 0.18 -0.04 1.49 1.44 3ksfB1 ILE 100 HG13 -0.15 -0.04 0.23 -0.04 1.21 1.21 3ksfB1 ILE 100 HG23 -0.03 0.07 -0.11 -0.04 0.93 0.82 3ksfB1 ILE 100 HD13 -0.11 -0.00 -0.10 -0.04 0.88 0.62 3ksfB1 ALA 101 H -0.44 0.39 -0.11 -0.55 8.40 7.69 3ksfB1 ALA 101 HA -0.23 0.06 0.58 -0.75 4.34 3.99 3ksfB1 ALA 101 HB3 -0.36 0.02 -0.09 -0.04 1.41 0.94 3ksfB1 CYS 102 H -0.12 0.18 0.05 -0.55 8.50 8.06 3ksfB1 CYS 102 HA -0.05 0.24 0.75 -0.75 4.58 4.76 3ksfB1 CYS 102 HB2 -0.06 0.00 -0.01 -0.04 2.97 2.86 3ksfB1 CYS 102 HB3 -0.05 0.00 0.05 -0.04 2.97 2.93 3ksfB1 ASP 103 H -0.06 0.07 -0.34 -0.55 8.40 7.52 3ksfB1 ASP 103 HA 0.00 0.15 0.70 -0.75 4.63 4.73 3ksfB1 ASP 103 HB2 -0.07 0.02 0.01 -0.04 2.71 2.62 3ksfB1 ASP 103 HB3 -0.01 -0.00 0.05 -0.04 2.70 2.69 3ksfB1 ALA 104 H 0.03 0.23 0.13 -0.55 8.40 8.24 3ksfB1 ALA 104 HA 0.07 0.12 0.34 -0.75 4.34 4.12 3ksfB1 ALA 104 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 3ksfB1 ASN 105 H 0.06 0.01 -0.37 -0.55 8.53 7.69 3ksfB1 ASN 105 HA 0.05 0.30 0.84 -0.75 4.76 5.19 3ksfB1 ASN 105 HB2 0.10 -0.02 0.01 -0.04 2.88 2.93 3ksfB1 ASN 105 HB3 0.07 0.00 0.14 -0.04 2.79 2.96 3ksfB1 ASN 105 HD21 0.06 0.03 -0.04 -0.04 7.03 7.03 3ksfB1 ASN 105 HD22 0.10 -0.01 -0.02 -0.04 7.74 7.77 3ksfB1 SER 106 H 0.05 0.46 -0.52 -0.55 8.46 7.91 3ksfB1 SER 106 HA 0.03 0.11 0.67 -0.75 4.49 4.55 3ksfB1 SER 106 HB2 0.00 -0.07 -0.08 -0.04 3.95 3.77 3ksfB1 SER 106 HB3 0.06 0.10 0.10 -0.04 3.93 4.15 3ksfB1 LYS 107 H -0.02 0.72 0.20 -0.55 8.42 8.77 3ksfB1 LYS 107 HA -0.26 0.12 0.92 -0.75 4.32 4.35 3ksfB1 LYS 107 HB2 -0.04 0.11 -0.27 -0.04 1.87 1.63 3ksfB1 LYS 107 HB3 -0.08 -0.08 -0.43 -0.04 1.79 1.17 3ksfB1 LYS 107 HG2 -0.07 0.05 -0.31 -0.04 1.46 1.09 3ksfB1 LYS 107 HG3 -0.01 0.17 -0.22 -0.04 1.46 1.36 3ksfB1 LYS 107 HD2 0.03 0.04 -0.04 -0.04 1.69 1.67 3ksfB1 LYS 107 HD3 -0.03 -0.05 -0.10 -0.04 1.68 1.47 3ksfB1 LYS 107 HE2 -0.20 -0.07 0.08 -0.04 2.99 2.76 3ksfB1 LYS 107 HE3 -0.56 0.04 0.05 -0.04 2.99 2.48 3ksfB1 SER 108 H -0.01 0.38 0.35 -0.55 8.46 8.64 3ksfB1 SER 108 HA -0.01 0.06 0.70 -0.75 4.49 4.48 3ksfB1 SER 108 HB2 0.05 0.00 0.21 -0.04 3.95 4.17 3ksfB1 SER 108 HB3 -0.03 0.01 0.16 -0.04 3.93 4.03 3ksfB1 GLU 109 H 0.11 0.58 0.34 -0.55 8.60 9.08 3ksfB1 GLU 109 HA 0.26 0.29 1.01 -0.75 4.29 5.10 3ksfB1 GLU 109 HB2 -0.00 -0.02 -0.39 -0.04 2.09 1.63 3ksfB1 GLU 109 HB3 -0.07 -0.10 -0.08 -0.04 1.99 1.71 3ksfB1 GLU 109 HG2 -0.07 0.01 -0.22 -0.04 2.34 2.02 3ksfB1 GLU 109 HG3 0.01 0.15 -0.15 -0.04 2.34 2.32 3ksfB1 ILE 110 H -0.18 0.76 0.41 -0.55 8.25 8.68 3ksfB1 ILE 110 HA -0.12 0.39 1.03 -0.75 4.18 4.73 3ksfB1 ILE 110 HB -0.50 -0.06 -0.04 -0.04 1.89 1.24 3ksfB1 ILE 110 HG12 -0.20 -0.02 -0.30 -0.04 1.49 0.93 3ksfB1 ILE 110 HG13 -0.12 0.15 -0.01 -0.04 1.21 1.19 3ksfB1 ILE 110 HG23 -1.08 0.01 -0.00 -0.04 0.93 -0.19 3ksfB1 ILE 110 HD13 -0.13 -0.02 -0.16 -0.04 0.88 0.53 3ksfB1 VAL 111 H -0.08 0.59 0.33 -0.55 8.24 8.53 3ksfB1 VAL 111 HA -0.06 0.45 1.13 -0.75 4.13 4.89 3ksfB1 VAL 111 HB -0.06 -0.03 0.09 -0.04 2.12 2.08 3ksfB1 VAL 111 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.70 3ksfB1 VAL 111 HG23 -0.10 -0.05 -0.29 -0.04 0.95 0.47 3ksfB1 VAL 112 H -0.02 0.58 0.28 -0.55 8.24 8.53 3ksfB1 VAL 112 HA 0.02 0.15 0.97 -0.75 4.13 4.51 3ksfB1 VAL 112 HB 0.03 -0.05 0.11 -0.04 2.12 2.16 3ksfB1 VAL 112 HG13 0.06 0.06 -0.08 -0.04 0.97 0.97 3ksfB1 VAL 112 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.65 3ksfB1 PRO 113 HA -0.06 0.12 0.62 -0.51 4.44 4.61 3ksfB1 PRO 113 HB2 -0.37 0.04 -0.11 -0.04 2.28 1.79 3ksfB1 PRO 113 HB3 -0.08 0.09 -0.10 -0.04 2.02 1.89 3ksfB1 PRO 113 HG2 0.31 0.00 -0.05 -0.04 2.03 2.25 3ksfB1 PRO 113 HG3 0.15 0.09 -0.29 -0.04 2.03 1.95 3ksfB1 PRO 113 HD2 0.08 0.01 0.16 -0.04 3.68 3.89 3ksfB1 PRO 113 HD3 0.04 0.22 -0.17 -0.04 3.65 3.70 3ksfB1 ILE 114 H -0.13 0.73 0.35 -0.55 8.25 8.65 3ksfB1 ILE 114 HA 0.08 0.14 0.80 -0.75 4.18 4.46 3ksfB1 ILE 114 HB -0.00 -0.11 -0.06 -0.04 1.89 1.67 3ksfB1 ILE 114 HG12 0.13 0.04 -0.17 -0.04 1.49 1.44 3ksfB1 ILE 114 HG13 0.10 0.00 -0.31 -0.04 1.21 0.96 3ksfB1 ILE 114 HG23 0.03 0.02 -0.18 -0.04 0.93 0.76 3ksfB1 ILE 114 HD13 0.23 -0.01 -0.28 -0.04 0.88 0.78 3ksfB1 PHE 115 H 0.27 0.18 0.10 -0.55 8.34 8.33 3ksfB1 PHE 115 HA 0.02 0.34 1.07 -0.75 4.62 5.30 3ksfB1 PHE 115 HB2 0.01 -0.01 -0.03 -0.04 3.15 3.08 3ksfB1 PHE 115 HB3 0.01 -0.13 -0.15 -0.04 3.06 2.75 3ksfB1 PHE 115 HD2 0.01 -0.03 -0.41 -0.04 7.28 6.81 3ksfB1 PHE 115 HE2 0.01 0.06 -0.17 -0.04 7.38 7.24 3ksfB1 PHE 115 HZ 0.01 0.16 -0.10 -0.04 7.32 7.36 3ksfB1 LYS 116 H 0.14 0.63 0.17 -0.55 8.42 8.80 3ksfB1 LYS 116 HA 0.07 0.11 0.62 -0.75 4.32 4.37 3ksfB1 LYS 116 HB2 0.03 0.03 -0.12 -0.04 1.87 1.77 3ksfB1 LYS 116 HB3 0.03 0.02 0.06 -0.04 1.79 1.85 3ksfB1 LYS 116 HG2 0.03 -0.02 -0.20 -0.04 1.46 1.23 3ksfB1 LYS 116 HG3 0.03 0.03 -0.04 -0.04 1.46 1.43 3ksfB1 LYS 116 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 3ksfB1 LYS 116 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.55 3ksfB1 LYS 116 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 3ksfB1 LYS 116 HE3 0.00 0.21 0.09 -0.04 2.99 3.25 3ksfB1 ASP 117 H 0.05 0.20 0.09 -0.55 8.40 8.19 3ksfB1 ASP 117 HA 0.03 0.04 0.33 -0.75 4.63 4.28 3ksfB1 ASP 117 HB2 0.03 0.16 -0.16 -0.04 2.71 2.70 3ksfB1 ASP 117 HB3 0.03 0.00 0.23 -0.04 2.70 2.92 3ksfB1 ASP 118 H 0.09 0.02 -0.27 -0.55 8.40 7.69 3ksfB1 ASP 118 HA 0.11 -0.02 0.18 -0.75 4.63 4.14 3ksfB1 ASP 118 HB2 0.04 0.22 -0.13 -0.04 2.71 2.80 3ksfB1 ASP 118 HB3 0.03 0.00 0.17 -0.04 2.70 2.87 3ksfB1 LYS 119 H 0.16 0.35 -0.46 -0.55 8.42 7.92 3ksfB1 LYS 119 HA 0.12 0.16 0.91 -0.75 4.32 4.76 3ksfB1 LYS 119 HB2 0.04 0.07 0.04 -0.04 1.87 1.98 3ksfB1 LYS 119 HB3 0.03 0.00 0.02 -0.04 1.79 1.80 3ksfB1 LYS 119 HG2 0.05 0.01 -0.08 -0.04 1.46 1.41 3ksfB1 LYS 119 HG3 0.05 0.22 -0.12 -0.04 1.46 1.58 3ksfB1 LYS 119 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 3ksfB1 LYS 119 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 3ksfB1 LYS 119 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 3ksfB1 LYS 119 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 3ksfB1 ILE 120 H -0.05 0.16 0.12 -0.55 8.25 7.93 3ksfB1 ILE 120 HA -0.55 0.19 0.58 -0.75 4.18 3.64 3ksfB1 ILE 120 HB -0.14 -0.02 0.14 -0.04 1.89 1.83 3ksfB1 ILE 120 HG12 -1.03 -0.00 -0.08 -0.04 1.49 0.33 3ksfB1 ILE 120 HG13 -0.18 -0.01 0.04 -0.04 1.21 1.02 3ksfB1 ILE 120 HG23 -0.23 -0.02 -0.06 -0.04 0.93 0.58 3ksfB1 ILE 120 HD13 -0.08 0.01 0.05 -0.04 0.88 0.82 3ksfB1 ILE 121 H -0.15 0.62 0.42 -0.55 8.25 8.59 3ksfB1 ILE 121 HA -0.04 0.23 1.01 -0.75 4.18 4.63 3ksfB1 ILE 121 HB -0.02 -0.05 0.12 -0.04 1.89 1.90 3ksfB1 ILE 121 HG12 -0.04 0.09 -0.16 -0.04 1.49 1.34 3ksfB1 ILE 121 HG13 -0.03 -0.03 -0.24 -0.04 1.21 0.87 3ksfB1 ILE 121 HG23 -0.01 0.04 -0.11 -0.04 0.93 0.81 3ksfB1 ILE 121 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.65 3ksfB1 GLY 122 H -0.09 0.28 0.28 -0.55 8.43 8.35 3ksfB1 GLY 122 HA2 0.04 -0.00 0.37 -0.51 4.01 3.90 3ksfB1 GLY 122 HA3 0.05 0.15 0.63 -0.51 4.01 4.33 3ksfB1 VAL 123 H 0.18 0.57 0.37 -0.55 8.24 8.81 3ksfB1 VAL 123 HA 0.06 0.19 0.87 -0.75 4.13 4.50 3ksfB1 VAL 123 HB 0.03 0.03 -0.16 -0.04 2.12 1.98 3ksfB1 VAL 123 HG13 -0.02 -0.01 -0.36 -0.04 0.97 0.54 3ksfB1 VAL 123 HG23 0.12 -0.02 -0.21 -0.04 0.95 0.80 3ksfB1 LEU 124 H 0.07 0.69 0.30 -0.55 8.37 8.88 3ksfB1 LEU 124 HA -0.20 0.23 0.90 -0.75 4.35 4.52 3ksfB1 LEU 124 HB2 0.15 0.02 0.04 -0.04 1.64 1.81 3ksfB1 LEU 124 HB3 0.04 -0.02 0.21 -0.04 1.64 1.82 3ksfB1 LEU 124 HG -0.11 -0.06 -0.31 -0.04 1.64 1.12 3ksfB1 LEU 124 HD13 -0.53 0.04 -0.02 -0.04 0.93 0.37 3ksfB1 LEU 124 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 3ksfB1 ASP 125 H -0.07 0.85 0.36 -0.55 8.40 8.99 3ksfB1 ASP 125 HA 0.00 0.23 1.12 -0.75 4.63 5.23 3ksfB1 ASP 125 HB2 0.15 -0.05 -0.21 -0.04 2.71 2.56 3ksfB1 ASP 125 HB3 0.47 0.03 -0.04 -0.04 2.70 3.12 3ksfB1 ILE 126 H -0.05 0.63 0.35 -0.55 8.25 8.63 3ksfB1 ILE 126 HA 0.19 0.33 1.13 -0.75 4.18 5.08 3ksfB1 ILE 126 HB -0.28 -0.09 0.13 -0.04 1.89 1.61 3ksfB1 ILE 126 HG12 -0.05 0.07 -0.10 -0.04 1.49 1.36 3ksfB1 ILE 126 HG13 -0.11 -0.10 -0.41 -0.04 1.21 0.55 3ksfB1 ILE 126 HG23 0.23 0.03 -0.00 -0.04 0.93 1.15 3ksfB1 ILE 126 HD13 -0.06 -0.00 -0.09 -0.04 0.88 0.68 3ksfB1 ASP 127 H 0.28 0.52 0.40 -0.55 8.40 9.05 3ksfB1 ASP 127 HA 0.29 0.22 1.22 -0.75 4.63 5.60 3ksfB1 ASP 127 HB2 0.08 0.06 0.19 -0.04 2.71 2.99 3ksfB1 ASP 127 HB3 0.06 -0.08 -0.07 -0.04 2.70 2.58 3ksfB1 ALA 128 H 0.12 0.62 0.50 -0.55 8.40 9.09 3ksfB1 ALA 128 HA 0.07 0.01 1.06 -0.75 4.34 4.72 3ksfB1 ALA 128 HB3 -0.11 0.05 0.13 -0.04 1.41 1.44 3ksfB1 PRO 129 HA 0.02 0.16 0.51 -0.51 4.44 4.61 3ksfB1 PRO 129 HB2 0.02 0.01 0.10 -0.04 2.28 2.37 3ksfB1 PRO 129 HB3 0.04 0.04 0.09 -0.04 2.02 2.16 3ksfB1 PRO 129 HG2 -0.01 0.05 -0.10 -0.04 2.03 1.93 3ksfB1 PRO 129 HG3 0.02 0.06 -0.06 -0.04 2.03 2.00 3ksfB1 PRO 129 HD2 -0.01 0.28 -0.15 -0.04 3.68 3.76 3ksfB1 PRO 129 HD3 0.04 0.08 -0.15 -0.04 3.65 3.57 3ksfB1 ILE 130 H -0.04 0.11 -0.34 -0.55 8.25 7.43 3ksfB1 ILE 130 HA -0.02 0.20 0.85 -0.75 4.18 4.45 3ksfB1 ILE 130 HB -0.04 0.02 0.06 -0.04 1.89 1.89 3ksfB1 ILE 130 HG12 -0.08 -0.06 -0.02 -0.04 1.49 1.29 3ksfB1 ILE 130 HG13 -0.10 0.01 -0.35 -0.04 1.21 0.73 3ksfB1 ILE 130 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.71 3ksfB1 ILE 130 HD13 -0.08 0.02 -0.09 -0.04 0.88 0.69 3ksfB1 THR 131 H -0.03 0.13 0.10 -0.55 8.28 7.93 3ksfB1 THR 131 HA -0.04 0.16 0.58 -0.75 4.39 4.33 3ksfB1 THR 131 HB -0.02 0.09 0.17 -0.04 4.32 4.51 3ksfB1 THR 131 HG23 -0.02 -0.00 0.03 -0.04 1.22 1.18 3ksfB1 ASP 132 H -0.02 0.56 0.39 -0.55 8.40 8.78 3ksfB1 ASP 132 HA 0.01 -0.05 0.37 -0.75 4.63 4.20 3ksfB1 ASP 132 HB2 -0.02 0.13 -0.24 -0.04 2.71 2.55 3ksfB1 ASP 132 HB3 -0.00 -0.01 0.15 -0.04 2.70 2.80 3ksfB1 ARG 133 H -0.12 0.06 -0.36 -0.55 8.46 7.49 3ksfB1 ARG 133 HA -0.21 0.14 0.32 -0.75 4.34 3.83 3ksfB1 ARG 133 HB2 -0.29 0.05 -0.04 -0.04 1.90 1.58 3ksfB1 ARG 133 HB3 -0.54 -0.13 -0.01 -0.04 1.80 1.09 3ksfB1 ARG 133 HG2 -0.92 0.03 -0.08 -0.04 1.67 0.67 3ksfB1 ARG 133 HG3 -1.62 -0.09 -0.45 -0.04 1.67 -0.53 3ksfB1 ARG 133 HD2 -0.28 -0.08 0.07 -0.04 3.22 2.89 3ksfB1 ARG 133 HD3 -0.24 0.05 0.08 -0.04 3.22 3.07 3ksfB1 PHE 134 H -0.03 0.04 -0.23 -0.55 8.34 7.57 3ksfB1 PHE 134 HA 0.05 0.15 0.90 -0.75 4.62 4.97 3ksfB1 PHE 134 HB2 0.03 -0.02 -0.04 -0.04 3.15 3.08 3ksfB1 PHE 134 HB3 0.04 -0.00 -0.10 -0.04 3.06 2.96 3ksfB1 PHE 134 HD2 0.05 -0.04 -0.20 -0.04 7.28 7.05 3ksfB1 PHE 134 HE2 0.04 0.03 -0.19 -0.04 7.38 7.22 3ksfB1 PHE 134 HZ 0.04 0.04 -0.28 -0.04 7.32 7.09 3ksfB1 ASP 135 H 0.16 0.09 0.13 -0.55 8.40 8.23 3ksfB1 ASP 135 HA 0.08 0.29 0.81 -0.75 4.63 5.06 3ksfB1 ASP 135 HB2 0.06 -0.10 0.19 -0.04 2.71 2.82 3ksfB1 ASP 135 HB3 0.05 0.20 0.00 -0.04 2.70 2.91 3ksfB1 ASP 136 H 0.05 0.23 0.15 -0.55 8.40 8.28 3ksfB1 ASP 136 HA 0.03 0.11 0.37 -0.75 4.63 4.39 3ksfB1 ASP 136 HB2 0.03 -0.01 0.12 -0.04 2.71 2.81 3ksfB1 ASP 136 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 3ksfB1 ASN 137 H 0.07 0.10 -0.17 -0.55 8.53 7.98 3ksfB1 ASN 137 HA 0.06 0.10 0.41 -0.75 4.76 4.58 3ksfB1 ASN 137 HB2 0.10 0.04 0.11 -0.04 2.88 3.09 3ksfB1 ASN 137 HB3 0.15 -0.03 0.08 -0.04 2.79 2.95 3ksfB1 ASN 137 HD21 0.21 0.01 -0.01 -0.04 7.03 7.21 3ksfB1 ASN 137 HD22 0.26 0.01 -0.04 -0.04 7.74 7.93 3ksfB1 ASP 138 H 0.15 0.06 -0.18 -0.55 8.40 7.88 3ksfB1 ASP 138 HA 0.08 0.04 0.35 -0.75 4.63 4.35 3ksfB1 ASP 138 HB2 0.26 0.10 0.10 -0.04 2.71 3.12 3ksfB1 ASP 138 HB3 0.35 0.06 -0.04 -0.04 2.70 3.03 3ksfB1 LYS 139 H 0.05 0.44 -0.28 -0.55 8.42 8.08 3ksfB1 LYS 139 HA -0.03 0.01 0.29 -0.75 4.32 3.84 3ksfB1 LYS 139 HB2 0.02 0.02 -0.02 -0.04 1.87 1.85 3ksfB1 LYS 139 HB3 -0.01 0.14 0.14 -0.04 1.79 2.03 3ksfB1 LYS 139 HG2 -0.02 0.01 -0.23 -0.04 1.46 1.17 3ksfB1 LYS 139 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.31 3ksfB1 LYS 139 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.57 3ksfB1 LYS 139 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 3ksfB1 LYS 139 HE2 0.01 0.01 -0.08 -0.04 2.99 2.88 3ksfB1 LYS 139 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 3ksfB1 GLU 140 H -0.08 0.57 -0.06 -0.55 8.60 8.49 3ksfB1 GLU 140 HA -0.13 0.03 0.41 -0.75 4.29 3.85 3ksfB1 GLU 140 HB2 -0.15 0.00 0.13 -0.04 2.09 2.04 3ksfB1 GLU 140 HB3 -0.31 0.08 0.21 -0.04 1.99 1.93 3ksfB1 GLU 140 HG2 -0.50 -0.01 -0.35 -0.04 2.34 1.43 3ksfB1 GLU 140 HG3 -0.20 -0.01 0.01 -0.04 2.34 2.10 3ksfB1 HIS 141 H -0.33 0.55 -0.03 -0.55 8.41 8.05 3ksfB1 HIS 141 HA -0.18 0.04 0.49 -0.75 4.63 4.23 3ksfB1 HIS 141 HB2 -1.43 0.08 0.08 -0.04 3.26 1.96 3ksfB1 HIS 141 HB3 -0.75 -0.03 0.03 -0.04 3.20 2.40 3ksfB1 HIS 141 HD2 -0.24 0.17 -0.02 -0.04 6.97 6.84 3ksfB1 HIS 141 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 3ksfB1 LEU 142 H -0.15 0.69 -0.15 -0.55 8.37 8.21 3ksfB1 LEU 142 HA 0.02 0.05 0.55 -0.75 4.35 4.22 3ksfB1 LEU 142 HB2 -0.05 0.12 0.07 -0.04 1.64 1.74 3ksfB1 LEU 142 HB3 -0.02 -0.04 -0.03 -0.04 1.64 1.50 3ksfB1 LEU 142 HG 0.05 0.01 -0.00 -0.04 1.64 1.67 3ksfB1 LEU 142 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 3ksfB1 LEU 142 HD23 0.14 -0.00 -0.05 -0.04 0.89 0.94 3ksfB1 GLU 143 H -0.06 0.57 -0.12 -0.55 8.60 8.44 3ksfB1 GLU 143 HA 0.02 0.04 0.47 -0.75 4.29 4.06 3ksfB1 GLU 143 HB2 -0.05 0.14 0.17 -0.04 2.09 2.31 3ksfB1 GLU 143 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.96 3ksfB1 GLU 143 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 3ksfB1 GLU 143 HG3 -0.03 0.30 0.13 -0.04 2.34 2.70 3ksfB1 ALA 144 H -0.05 0.38 -0.22 -0.55 8.40 7.96 3ksfB1 ALA 144 HA -0.01 0.05 0.48 -0.75 4.34 4.11 3ksfB1 ALA 144 HB3 -0.02 0.04 0.08 -0.04 1.41 1.46 3ksfB1 ILE 145 H 0.02 0.39 -0.28 -0.55 8.25 7.83 3ksfB1 ILE 145 HA 0.06 0.03 0.46 -0.75 4.18 3.98 3ksfB1 ILE 145 HB 0.07 0.09 0.17 -0.04 1.89 2.18 3ksfB1 ILE 145 HG12 0.10 -0.06 -0.02 -0.04 1.49 1.47 3ksfB1 ILE 145 HG13 0.09 0.25 0.10 -0.04 1.21 1.62 3ksfB1 ILE 145 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.84 3ksfB1 ILE 145 HD13 0.21 -0.03 -0.11 -0.04 0.88 0.91 3ksfB1 VAL 146 H 0.05 0.50 -0.27 -0.55 8.24 7.97 3ksfB1 VAL 146 HA 0.10 0.02 0.41 -0.75 4.13 3.91 3ksfB1 VAL 146 HB 0.07 0.13 0.17 -0.04 2.12 2.45 3ksfB1 VAL 146 HG13 0.11 0.02 -0.14 -0.04 0.97 0.91 3ksfB1 VAL 146 HG23 0.10 0.03 -0.01 -0.04 0.95 1.03 3ksfB1 LYS 147 H 0.04 0.45 -0.28 -0.55 8.42 8.08 3ksfB1 LYS 147 HA 0.05 -0.01 0.45 -0.75 4.32 4.07 3ksfB1 LYS 147 HB2 0.02 0.14 0.15 -0.04 1.87 2.15 3ksfB1 LYS 147 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 3ksfB1 LYS 147 HG2 0.03 -0.07 0.04 -0.04 1.46 1.42 3ksfB1 LYS 147 HG3 0.03 0.35 0.13 -0.04 1.46 1.93 3ksfB1 LYS 147 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 3ksfB1 LYS 147 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 3ksfB1 LYS 147 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 3ksfB1 LYS 147 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3ksfB1 ILE 148 H 0.04 0.35 -0.42 -0.55 8.25 7.67 3ksfB1 ILE 148 HA 0.03 0.02 0.44 -0.75 4.18 3.91 3ksfB1 ILE 148 HB 0.04 0.21 0.15 -0.04 1.89 2.25 3ksfB1 ILE 148 HG12 0.03 -0.05 0.03 -0.04 1.49 1.46 3ksfB1 ILE 148 HG13 0.03 0.22 0.08 -0.04 1.21 1.51 3ksfB1 ILE 148 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 3ksfB1 ILE 148 HD13 0.04 -0.03 0.03 -0.04 0.88 0.89 3ksfB1 ILE 149 H 0.05 0.35 -0.30 -0.55 8.25 7.80 3ksfB1 ILE 149 HA 0.00 0.06 0.40 -0.75 4.18 3.89 3ksfB1 ILE 149 HB 0.04 0.18 0.15 -0.04 1.89 2.23 3ksfB1 ILE 149 HG12 0.02 -0.02 -0.05 -0.04 1.49 1.40 3ksfB1 ILE 149 HG13 0.06 0.24 0.06 -0.04 1.21 1.53 3ksfB1 ILE 149 HG23 -0.07 -0.03 -0.16 -0.04 0.93 0.63 3ksfB1 ILE 149 HD13 0.12 -0.03 -0.08 -0.04 0.88 0.85 3ksfB1 GLU 150 H 0.05 0.54 -0.04 -0.55 8.60 8.60 3ksfB1 GLU 150 HA 0.04 0.01 0.39 -0.75 4.29 3.97 3ksfB1 GLU 150 HB2 0.06 0.08 0.17 -0.04 2.09 2.35 3ksfB1 GLU 150 HB3 0.07 -0.01 0.09 -0.04 1.99 2.09 3ksfB1 GLU 150 HG2 0.09 0.07 0.12 -0.04 2.34 2.58 3ksfB1 GLU 150 HG3 0.08 0.20 0.06 -0.04 2.34 2.64 3ksfB1 LYS 151 H 0.03 0.42 -0.49 -0.55 8.42 7.82 3ksfB1 LYS 151 HA 0.04 -0.02 0.44 -0.75 4.32 4.02 3ksfB1 LYS 151 HB2 0.03 0.04 0.14 -0.04 1.87 2.03 3ksfB1 LYS 151 HB3 0.02 0.24 0.12 -0.04 1.79 2.13 3ksfB1 LYS 151 HG2 0.03 0.01 -0.11 -0.04 1.46 1.36 3ksfB1 LYS 151 HG3 0.03 -0.07 0.07 -0.04 1.46 1.45 3ksfB1 LYS 151 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 3ksfB1 LYS 151 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 3ksfB1 LYS 151 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 3ksfB1 LYS 151 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 3ksfB1 GLN 152 H 0.02 0.38 -0.24 -0.55 8.47 8.09 3ksfB1 GLN 152 HA 0.10 0.08 0.67 -0.75 4.36 4.45 3ksfB1 GLN 152 HB2 -0.01 0.03 0.09 -0.04 2.15 2.23 3ksfB1 GLN 152 HB3 -0.06 0.15 0.15 -0.04 2.02 2.22 3ksfB1 GLN 152 HG2 -0.02 0.06 0.05 -0.04 2.40 2.46 3ksfB1 GLN 152 HG3 -0.07 0.10 0.05 -0.04 2.39 2.43 3ksfB1 GLN 152 HE21 -0.18 -0.21 0.08 -0.04 6.97 6.62 3ksfB1 GLN 152 HE22 -0.35 0.65 0.25 -0.04 7.69 8.19 3ksfB1 LEU 153 H 0.04 0.26 -0.20 -0.55 8.37 7.92 3ksfB1 LEU 153 HA 0.05 0.15 0.70 -0.75 4.35 4.48 3ksfB1 LEU 153 HB2 0.02 0.05 0.05 -0.04 1.64 1.72 3ksfB1 LEU 153 HB3 -0.00 -0.08 0.07 -0.04 1.64 1.59 3ksfB1 LEU 153 HG -0.01 0.32 -0.05 -0.04 1.64 1.86 3ksfB1 LEU 153 HD13 -0.05 -0.03 -0.12 -0.04 0.93 0.69 3ksfB1 LEU 153 HD23 -0.03 -0.02 -0.15 -0.04 0.89 0.65 3ksfB1 ALA 154 H 0.05 0.39 -0.26 -0.55 8.40 8.03 3ksfB1 ALA 154 HA 0.02 -0.04 0.20 -0.75 4.34 3.76 3ksfB1 ALA 154 HB3 0.03 0.04 0.10 -0.04 1.41 1.54