============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 9 1.000 -15.143 14.041 3.426 -99.200 -91.000 PHE 33 1.000 -13.355 10.084 9.531 -99.200 -91.000 TRP 34 1.040 -9.127 3.312 6.483 -99.200 -91.000 TRP6 34 1.020 -7.368 1.839 5.866 -99.200 -91.000 TRP 37 1.040 -1.184 3.674 12.459 -99.200 -91.000 TRP6 37 1.020 -2.869 4.244 14.019 -99.200 -91.000 PHE 57 1.000 -22.686 1.197 0.393 -99.200 -91.000 PHE 74 1.000 -3.212 -2.815 5.666 -99.200 -91.000 PHE 75 1.000 -5.629 -1.166 0.477 -99.200 -91.000 PHE 80 1.000 -6.896 -6.932 4.430 -99.200 -91.000 TYR 96 0.840 -17.401 13.861 9.042 -99.200 -91.000 PHE 105 1.000 -18.848 10.078 11.966 -99.200 -91.000 HIS 110 0.900 -33.369 13.100 0.934 -99.200 -91.000 TRP 122 1.040 -18.677 -2.366 9.075 -99.200 -91.000 TRP6 122 1.020 -20.214 -0.696 9.714 -99.200 -91.000 HIS 124 0.900 -22.381 -10.639 10.885 -99.200 -91.000 PHE 130 1.000 -29.877 1.740 9.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kcmB1 LEU 27 HA 0.13 -0.09 0.16 -0.75 4.35 3.80 3kcmB1 LEU 27 HB2 0.03 -0.00 0.02 -0.04 1.64 1.64 3kcmB1 LEU 27 HB3 0.02 0.01 -0.09 -0.04 1.64 1.54 3kcmB1 LEU 27 HG 0.04 0.10 -0.05 -0.04 1.64 1.70 3kcmB1 LEU 27 HD13 0.05 -0.02 0.04 -0.04 0.93 0.97 3kcmB1 LEU 27 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 3kcmB1 GLU 28 H 0.08 0.03 0.04 -0.55 8.60 8.20 3kcmB1 GLU 28 HA 0.12 0.06 0.26 -0.75 4.29 3.98 3kcmB1 GLU 28 HB2 0.06 -0.02 0.04 -0.04 2.09 2.12 3kcmB1 GLU 28 HB3 0.07 0.06 -0.12 -0.04 1.99 1.96 3kcmB1 GLU 28 HG2 0.06 -0.02 -0.05 -0.04 2.34 2.28 3kcmB1 GLU 28 HG3 0.12 -0.04 -0.22 -0.04 2.34 2.15 3kcmB1 GLU 29 H 0.09 0.77 0.28 -0.55 8.60 9.20 3kcmB1 GLU 29 HA 0.06 0.00 0.34 -0.75 4.29 3.94 3kcmB1 GLU 29 HB2 0.04 0.16 0.03 -0.04 2.09 2.28 3kcmB1 GLU 29 HB3 0.04 -0.07 0.22 -0.04 1.99 2.14 3kcmB1 GLU 29 HG2 0.06 -0.06 -0.18 -0.04 2.34 2.12 3kcmB1 GLU 29 HG3 0.05 -0.05 -0.02 -0.04 2.34 2.27 3kcmB1 ASN 30 H 0.06 0.30 -0.07 -0.55 8.53 8.27 3kcmB1 ASN 30 HA 0.03 0.06 0.66 -0.75 4.76 4.76 3kcmB1 ASN 30 HB2 0.03 0.12 -0.38 -0.04 2.88 2.61 3kcmB1 ASN 30 HB3 0.01 0.04 -0.10 -0.04 2.79 2.70 3kcmB1 ASN 30 HD21 0.02 -0.11 -0.07 -0.04 7.03 6.82 3kcmB1 ASN 30 HD22 0.02 0.01 -0.20 -0.04 7.74 7.54 3kcmB1 PRO 31 HA 0.04 0.01 0.38 -0.51 4.44 4.36 3kcmB1 PRO 31 HB2 0.01 0.00 0.02 -0.04 2.28 2.27 3kcmB1 PRO 31 HB3 0.02 0.06 0.02 -0.04 2.02 2.08 3kcmB1 PRO 31 HG2 0.01 -0.00 0.05 -0.04 2.03 2.05 3kcmB1 PRO 31 HG3 0.02 0.01 0.01 -0.04 2.03 2.04 3kcmB1 PRO 31 HD2 0.01 0.11 0.15 -0.04 3.68 3.91 3kcmB1 PRO 31 HD3 0.02 0.12 0.18 -0.04 3.65 3.93 3kcmB1 ALA 32 H 0.05 0.57 0.40 -0.55 8.40 8.87 3kcmB1 ALA 32 HA -0.04 0.17 0.44 -0.75 4.34 4.16 3kcmB1 ALA 32 HB3 0.15 -0.03 0.02 -0.04 1.41 1.51 3kcmB1 PRO 33 HA 0.01 -0.01 0.46 -0.51 4.44 4.38 3kcmB1 PRO 33 HB2 -0.04 -0.04 -0.02 -0.04 2.28 2.14 3kcmB1 PRO 33 HB3 -0.05 -0.04 0.10 -0.04 2.02 1.99 3kcmB1 PRO 33 HG2 -0.53 0.14 0.04 -0.04 2.03 1.64 3kcmB1 PRO 33 HG3 -0.20 0.06 0.09 -0.04 2.03 1.94 3kcmB1 PRO 33 HD2 -1.03 0.02 0.16 -0.04 3.68 2.79 3kcmB1 PRO 33 HD3 -0.30 0.26 0.22 -0.04 3.65 3.79 3kcmB1 ASP 34 H 0.07 0.06 0.17 -0.55 8.40 8.16 3kcmB1 ASP 34 HA 0.07 0.08 0.51 -0.75 4.63 4.53 3kcmB1 ASP 34 HB2 0.02 0.09 0.13 -0.04 2.71 2.91 3kcmB1 ASP 34 HB3 0.04 -0.02 0.03 -0.04 2.70 2.71 3kcmB1 PHE 35 H -0.26 0.10 0.26 -0.55 8.34 7.89 3kcmB1 PHE 35 HA 0.02 0.10 0.52 -0.75 4.62 4.51 3kcmB1 PHE 35 HB2 0.02 -0.04 0.02 -0.04 3.15 3.12 3kcmB1 PHE 35 HB3 0.07 0.20 -0.23 -0.04 3.06 3.06 3kcmB1 PHE 35 HD2 0.05 0.10 -0.33 -0.04 7.28 7.06 3kcmB1 PHE 35 HE2 -0.13 0.05 -0.13 -0.04 7.38 7.12 3kcmB1 PHE 35 HZ -0.23 0.07 -0.11 -0.04 7.32 7.00 3kcmB1 THR 36 H 0.16 0.25 0.17 -0.55 8.28 8.31 3kcmB1 THR 36 HA -0.04 0.29 0.96 -0.75 4.39 4.84 3kcmB1 THR 36 HB 0.04 -0.02 0.12 -0.04 4.32 4.42 3kcmB1 THR 36 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.97 3kcmB1 LEU 37 H 0.04 0.70 0.28 -0.55 8.37 8.85 3kcmB1 LEU 37 HA 0.08 0.12 0.90 -0.75 4.35 4.69 3kcmB1 LEU 37 HB2 0.18 0.01 -0.04 -0.04 1.64 1.76 3kcmB1 LEU 37 HB3 0.08 0.08 0.03 -0.04 1.64 1.79 3kcmB1 LEU 37 HG 0.35 -0.06 -0.49 -0.04 1.64 1.40 3kcmB1 LEU 37 HD13 0.00 -0.01 -0.23 -0.04 0.93 0.65 3kcmB1 LEU 37 HD23 0.04 0.07 0.09 -0.04 0.89 1.05 3kcmB1 ASN 38 H 0.03 0.10 0.21 -0.55 8.53 8.33 3kcmB1 ASN 38 HA 0.02 0.26 0.67 -0.75 4.76 4.96 3kcmB1 ASN 38 HB2 0.02 -0.10 0.18 -0.04 2.88 2.94 3kcmB1 ASN 38 HB3 0.02 0.16 0.10 -0.04 2.79 3.02 3kcmB1 ASN 38 HD21 0.02 0.03 -0.02 -0.04 7.03 7.01 3kcmB1 ASN 38 HD22 0.02 -0.11 0.08 -0.04 7.74 7.69 3kcmB1 THR 39 H 0.02 0.42 0.21 -0.55 8.28 8.38 3kcmB1 THR 39 HA 0.04 0.37 0.86 -0.75 4.39 4.91 3kcmB1 THR 39 HB 0.03 -0.33 -0.05 -0.04 4.32 3.94 3kcmB1 THR 39 HG23 0.03 0.03 0.06 -0.04 1.22 1.31 3kcmB1 LEU 40 H 0.06 0.28 0.19 -0.55 8.37 8.36 3kcmB1 LEU 40 HA 0.04 0.05 0.56 -0.75 4.35 4.25 3kcmB1 LEU 40 HB2 0.09 0.02 0.21 -0.04 1.64 1.91 3kcmB1 LEU 40 HB3 0.08 0.06 0.02 -0.04 1.64 1.75 3kcmB1 LEU 40 HG 0.11 0.02 0.03 -0.04 1.64 1.76 3kcmB1 LEU 40 HD13 0.17 0.02 0.00 -0.04 0.93 1.08 3kcmB1 LEU 40 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 3kcmB1 ASN 41 H 0.04 0.08 -0.08 -0.55 8.53 8.02 3kcmB1 ASN 41 HA 0.03 0.26 0.83 -0.75 4.76 5.13 3kcmB1 ASN 41 HB2 0.02 0.03 0.22 -0.04 2.88 3.11 3kcmB1 ASN 41 HB3 0.03 0.06 0.09 -0.04 2.79 2.93 3kcmB1 ASN 41 HD21 0.05 0.05 0.03 -0.04 7.03 7.12 3kcmB1 ASN 41 HD22 0.05 0.06 -0.02 -0.04 7.74 7.78 3kcmB1 GLY 42 H 0.02 0.29 -0.45 -0.55 8.43 7.74 3kcmB1 GLY 42 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 3kcmB1 GLY 42 HA3 0.01 0.11 0.23 -0.51 4.01 3.85 3kcmB1 GLU 43 H 0.02 -0.04 -0.51 -0.55 8.60 7.52 3kcmB1 GLU 43 HA 0.01 0.14 0.57 -0.75 4.29 4.25 3kcmB1 GLU 43 HB2 0.01 -0.02 -0.02 -0.04 2.09 2.02 3kcmB1 GLU 43 HB3 0.01 -0.01 -0.15 -0.04 1.99 1.80 3kcmB1 GLU 43 HG2 -0.00 0.02 0.08 -0.04 2.34 2.40 3kcmB1 GLU 43 HG3 0.00 0.02 0.03 -0.04 2.34 2.36 3kcmB1 VAL 44 H -0.00 0.26 0.16 -0.55 8.24 8.10 3kcmB1 VAL 44 HA 0.01 0.23 0.82 -0.75 4.13 4.43 3kcmB1 VAL 44 HB -0.00 -0.02 0.01 -0.04 2.12 2.07 3kcmB1 VAL 44 HG13 -0.00 -0.02 -0.28 -0.04 0.97 0.62 3kcmB1 VAL 44 HG23 0.01 0.00 -0.28 -0.04 0.95 0.64 3kcmB1 VAL 45 H -0.00 0.63 0.21 -0.55 8.24 8.53 3kcmB1 VAL 45 HA -0.05 0.19 0.90 -0.75 4.13 4.41 3kcmB1 VAL 45 HB -0.04 -0.01 0.01 -0.04 2.12 2.04 3kcmB1 VAL 45 HG13 -0.10 0.02 -0.17 -0.04 0.97 0.68 3kcmB1 VAL 45 HG23 -0.02 0.00 -0.19 -0.04 0.95 0.70 3kcmB1 LYS 46 H -0.09 0.26 0.11 -0.55 8.42 8.14 3kcmB1 LYS 46 HA -0.20 0.33 1.09 -0.75 4.32 4.79 3kcmB1 LYS 46 HB2 -0.07 -0.00 -0.04 -0.04 1.87 1.72 3kcmB1 LYS 46 HB3 -0.08 0.02 0.11 -0.04 1.79 1.80 3kcmB1 LYS 46 HG2 -0.09 -0.15 -0.18 -0.04 1.46 1.00 3kcmB1 LYS 46 HG3 -0.11 0.05 -0.05 -0.04 1.46 1.31 3kcmB1 LYS 46 HD2 -0.03 0.00 -0.09 -0.04 1.69 1.53 3kcmB1 LYS 46 HD3 -0.04 0.02 -0.05 -0.04 1.68 1.57 3kcmB1 LYS 46 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.86 3kcmB1 LYS 46 HE3 -0.04 -0.03 -0.07 -0.04 2.99 2.81 3kcmB1 LEU 47 H -0.49 0.48 0.29 -0.55 8.37 8.10 3kcmB1 LEU 47 HA -0.29 0.13 0.13 -0.75 4.35 3.57 3kcmB1 LEU 47 HB2 -0.94 0.04 0.08 -0.04 1.64 0.78 3kcmB1 LEU 47 HB3 -0.37 -0.16 0.16 -0.04 1.64 1.23 3kcmB1 LEU 47 HG -0.11 0.00 -0.25 -0.04 1.64 1.24 3kcmB1 LEU 47 HD13 -0.12 0.01 -0.11 -0.04 0.93 0.67 3kcmB1 LEU 47 HD23 0.10 0.01 -0.15 -0.04 0.89 0.81 3kcmB1 SER 48 H -0.14 0.03 -0.06 -0.55 8.46 7.74 3kcmB1 SER 48 HA -0.06 0.14 0.43 -0.75 4.49 4.24 3kcmB1 SER 48 HB2 -0.06 -0.04 -0.03 -0.04 3.95 3.79 3kcmB1 SER 48 HB3 -0.04 0.05 0.01 -0.04 3.93 3.91 3kcmB1 ASP 49 H -0.09 0.24 -0.42 -0.55 8.40 7.58 3kcmB1 ASP 49 HA -0.05 0.05 0.38 -0.75 4.63 4.26 3kcmB1 ASP 49 HB2 -0.07 0.14 0.10 -0.04 2.71 2.84 3kcmB1 ASP 49 HB3 -0.05 0.02 0.15 -0.04 2.70 2.78 3kcmB1 LEU 50 H -0.08 0.12 -1.09 -0.55 8.37 6.78 3kcmB1 LEU 50 HA -0.07 0.17 0.70 -0.75 4.35 4.40 3kcmB1 LEU 50 HB2 -0.11 0.28 0.04 -0.04 1.64 1.81 3kcmB1 LEU 50 HB3 -0.10 -0.00 -0.03 -0.04 1.64 1.46 3kcmB1 LEU 50 HG -0.09 0.02 -0.10 -0.04 1.64 1.42 3kcmB1 LEU 50 HD13 -0.08 0.03 -0.25 -0.04 0.93 0.59 3kcmB1 LEU 50 HD23 -0.13 -0.03 -0.15 -0.04 0.89 0.54 3kcmB1 LYS 51 H -0.06 0.22 -0.02 -0.55 8.42 8.01 3kcmB1 LYS 51 HA -0.07 0.11 0.57 -0.75 4.32 4.18 3kcmB1 LYS 51 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.86 3kcmB1 LYS 51 HB3 -0.04 -0.01 0.03 -0.04 1.79 1.73 3kcmB1 GLY 52 H -0.17 0.91 0.41 -0.55 8.43 9.03 3kcmB1 GLY 52 HA2 -0.17 -0.09 0.41 -0.51 4.01 3.65 3kcmB1 GLY 52 HA3 -0.08 0.07 0.74 -0.51 4.01 4.23 3kcmB1 GLN 53 H -0.09 0.37 -0.12 -0.55 8.47 8.08 3kcmB1 GLN 53 HA -0.05 0.23 1.01 -0.75 4.36 4.79 3kcmB1 GLN 53 HB2 -0.08 0.12 -0.06 -0.04 2.15 2.09 3kcmB1 GLN 53 HB3 -0.07 0.04 -0.18 -0.04 2.02 1.77 3kcmB1 GLN 53 HG2 -0.03 -0.02 -0.10 -0.04 2.40 2.21 3kcmB1 GLN 53 HG3 -0.05 -0.04 -0.43 -0.04 2.39 1.83 3kcmB1 GLN 53 HE21 -0.02 -0.06 -0.12 -0.04 6.97 6.73 3kcmB1 GLN 53 HE22 -0.01 -0.06 -0.16 -0.04 7.69 7.42 3kcmB1 VAL 54 H -0.02 0.40 0.29 -0.55 8.24 8.35 3kcmB1 VAL 54 HA -0.05 0.18 0.91 -0.75 4.13 4.42 3kcmB1 VAL 54 HB -0.01 -0.09 0.09 -0.04 2.12 2.08 3kcmB1 VAL 54 HG13 0.08 0.01 0.02 -0.04 0.97 1.04 3kcmB1 VAL 54 HG23 0.04 -0.00 -0.13 -0.04 0.95 0.82 3kcmB1 VAL 55 H -0.07 0.56 0.27 -0.55 8.24 8.45 3kcmB1 VAL 55 HA -0.42 0.27 1.01 -0.75 4.13 4.24 3kcmB1 VAL 55 HB -0.09 -0.12 -0.04 -0.04 2.12 1.84 3kcmB1 VAL 55 HG13 -0.18 0.00 -0.23 -0.04 0.97 0.52 3kcmB1 VAL 55 HG23 -0.13 0.04 -0.35 -0.04 0.95 0.47 3kcmB1 ILE 56 H -0.43 0.49 0.26 -0.55 8.25 8.03 3kcmB1 ILE 56 HA -0.06 0.24 1.04 -0.75 4.18 4.64 3kcmB1 ILE 56 HB -0.24 0.03 0.00 -0.04 1.89 1.65 3kcmB1 ILE 56 HG12 -0.07 -0.06 -0.20 -0.04 1.49 1.12 3kcmB1 ILE 56 HG13 0.06 0.02 -0.08 -0.04 1.21 1.17 3kcmB1 ILE 56 HG23 -0.37 -0.03 -0.21 -0.04 0.93 0.29 3kcmB1 ILE 56 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 3kcmB1 VAL 57 H 0.03 0.58 0.26 -0.55 8.24 8.56 3kcmB1 VAL 57 HA -0.16 0.38 1.18 -0.75 4.13 4.78 3kcmB1 VAL 57 HB -0.04 -0.04 0.16 -0.04 2.12 2.16 3kcmB1 VAL 57 HG13 -0.59 -0.03 -0.11 -0.04 0.97 0.21 3kcmB1 VAL 57 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.73 3kcmB1 ASN 58 H -0.20 0.74 0.27 -0.55 8.53 8.79 3kcmB1 ASN 58 HA 0.01 0.12 0.79 -0.75 4.76 4.93 3kcmB1 ASN 58 HB2 -0.25 0.00 -0.09 -0.04 2.88 2.50 3kcmB1 ASN 58 HB3 -0.20 0.04 0.02 -0.04 2.79 2.61 3kcmB1 ASN 58 HD21 0.06 -0.08 -0.17 -0.04 7.03 6.80 3kcmB1 ASN 58 HD22 0.01 0.02 -0.13 -0.04 7.74 7.60 3kcmB1 PHE 59 H 0.31 0.65 0.41 -0.55 8.34 9.16 3kcmB1 PHE 59 HA 0.11 0.33 1.02 -0.75 4.62 5.33 3kcmB1 PHE 59 HB2 0.09 -0.01 0.24 -0.04 3.15 3.43 3kcmB1 PHE 59 HB3 0.01 -0.10 0.03 -0.04 3.06 2.96 3kcmB1 PHE 59 HD2 0.08 0.05 -0.01 -0.04 7.28 7.36 3kcmB1 PHE 59 HE2 -0.37 -0.07 -0.21 -0.04 7.38 6.69 3kcmB1 PHE 59 HZ -0.91 0.06 -0.17 -0.04 7.32 6.27 3kcmB1 TRP 60 H -0.02 0.51 0.28 -0.55 7.97 8.19 3kcmB1 TRP 60 HA -0.11 0.05 0.79 -0.75 4.62 4.60 3kcmB1 TRP 60 HB2 -0.12 0.00 -0.10 -0.04 3.23 2.98 3kcmB1 TRP 60 HB3 -0.06 0.07 -0.57 -0.04 3.23 2.63 3kcmB1 TRP 60 HD1 -0.12 0.15 -0.54 -0.04 7.22 6.67 3kcmB1 TRP 60 HE1 -0.08 0.53 -0.35 -0.04 10.20 10.26 3kcmB1 TRP 60 HE3 -0.21 0.10 -0.34 -0.04 7.59 7.10 3kcmB1 TRP 60 HZ2 -0.04 -0.00 -0.13 -0.04 7.44 7.22 3kcmB1 TRP 60 HZ3 -0.38 0.03 -0.30 -0.04 7.13 6.44 3kcmB1 TRP 60 HH2 -0.10 0.00 -0.15 -0.04 7.19 6.90 3kcmB1 ALA 61 H -0.35 0.23 0.14 -0.55 8.40 7.87 3kcmB1 ALA 61 HA -1.32 0.12 0.61 -0.75 4.34 3.00 3kcmB1 ALA 61 HB3 -1.63 -0.00 0.01 -0.04 1.41 -0.26 3kcmB1 THR 62 H -0.91 0.09 0.11 -0.55 8.28 7.02 3kcmB1 THR 62 HA -0.76 0.18 0.31 -0.75 4.39 3.37 3kcmB1 THR 62 HB -0.73 0.11 0.05 -0.04 4.32 3.70 3kcmB1 THR 62 HG23 -0.54 0.02 -0.05 -0.04 1.22 0.61 3kcmB1 TRP 63 H -1.05 -0.05 -0.17 -0.55 7.97 6.15 3kcmB1 TRP 63 HA -0.02 0.25 0.65 -0.75 4.62 4.74 3kcmB1 TRP 63 HB2 -0.02 0.06 0.12 -0.04 3.23 3.35 3kcmB1 TRP 63 HB3 -0.04 0.01 0.03 -0.04 3.23 3.19 3kcmB1 TRP 63 HD1 -0.10 -0.00 0.02 -0.04 7.22 7.09 3kcmB1 TRP 63 HE1 -0.12 -0.06 0.00 -0.04 10.20 9.98 3kcmB1 TRP 63 HE3 -0.02 0.07 -0.60 -0.04 7.59 7.00 3kcmB1 TRP 63 HZ2 -0.08 0.04 -0.09 -0.04 7.44 7.26 3kcmB1 TRP 63 HZ3 -0.01 0.04 -0.08 -0.04 7.13 7.04 3kcmB1 TRP 63 HH2 -0.04 0.05 -0.08 -0.04 7.19 7.07 3kcmB1 CYS 64 H -0.35 0.27 -0.51 -0.55 8.50 7.36 3kcmB1 CYS 64 HA 0.28 0.25 0.74 -0.75 4.58 5.10 3kcmB1 CYS 64 HB2 -0.08 0.06 -0.01 -0.04 2.97 2.90 3kcmB1 CYS 64 HB3 -0.42 -0.09 0.10 -0.04 2.97 2.51 3kcmB1 PRO 65 HA 0.13 0.08 0.44 -0.51 4.44 4.57 3kcmB1 PRO 65 HB2 0.09 0.04 0.06 -0.04 2.28 2.43 3kcmB1 PRO 65 HB3 0.10 0.03 0.09 -0.04 2.02 2.20 3kcmB1 PRO 65 HG2 0.10 0.03 0.12 -0.04 2.03 2.23 3kcmB1 PRO 65 HG3 0.13 0.06 0.09 -0.04 2.03 2.26 3kcmB1 PRO 65 HD2 0.15 0.07 0.26 -0.04 3.68 4.12 3kcmB1 PRO 65 HD3 0.22 0.34 0.36 -0.04 3.65 4.53 3kcmB1 PRO 66 HA 0.06 0.11 0.43 -0.51 4.44 4.54 3kcmB1 PRO 66 HB2 0.07 0.06 0.04 -0.04 2.28 2.41 3kcmB1 PRO 66 HB3 0.05 -0.01 0.13 -0.04 2.02 2.15 3kcmB1 PRO 66 HG2 0.07 0.11 0.12 -0.04 2.03 2.30 3kcmB1 PRO 66 HG3 0.06 0.06 0.09 -0.04 2.03 2.20 3kcmB1 PRO 66 HD2 0.10 0.07 0.06 -0.04 3.68 3.87 3kcmB1 PRO 66 HD3 0.09 0.13 0.16 -0.04 3.65 3.98 3kcmB1 CYS 67 H 0.08 0.14 -0.48 -0.55 8.50 7.69 3kcmB1 CYS 67 HA 0.09 0.06 0.32 -0.75 4.58 4.30 3kcmB1 CYS 67 HB2 0.08 0.26 0.16 -0.04 2.97 3.42 3kcmB1 CYS 67 HB3 0.24 -0.01 -0.01 -0.04 2.97 3.15 3kcmB1 ARG 68 H 0.12 0.46 -0.02 -0.55 8.46 8.47 3kcmB1 ARG 68 HA 0.20 0.00 0.30 -0.75 4.34 4.09 3kcmB1 ARG 68 HB2 0.21 0.07 0.13 -0.04 1.90 2.27 3kcmB1 ARG 68 HB3 0.39 -0.01 0.05 -0.04 1.80 2.18 3kcmB1 ARG 68 HG2 0.38 -0.07 0.02 -0.04 1.67 1.96 3kcmB1 ARG 68 HG3 0.16 0.15 0.02 -0.04 1.67 1.96 3kcmB1 ARG 68 HD2 0.52 -0.03 0.00 -0.04 3.22 3.67 3kcmB1 ARG 68 HD3 0.32 0.18 0.04 -0.04 3.22 3.72 3kcmB1 GLU 69 H 0.10 0.42 -0.38 -0.55 8.60 8.19 3kcmB1 GLU 69 HA 0.08 -0.00 0.25 -0.75 4.29 3.86 3kcmB1 GLU 69 HB2 0.07 0.14 0.15 -0.04 2.09 2.41 3kcmB1 GLU 69 HB3 0.05 0.15 0.09 -0.04 1.99 2.24 3kcmB1 GLU 69 HG2 0.05 -0.01 0.08 -0.04 2.34 2.42 3kcmB1 GLU 69 HG3 0.05 -0.05 0.01 -0.04 2.34 2.31 3kcmB1 GLU 70 H 0.03 0.41 -0.32 -0.55 8.60 8.17 3kcmB1 GLU 70 HA 0.04 0.06 0.52 -0.75 4.29 4.16 3kcmB1 GLU 70 HB2 0.25 -0.08 0.11 -0.04 2.09 2.33 3kcmB1 GLU 70 HB3 0.10 -0.07 0.07 -0.04 1.99 2.05 3kcmB1 GLU 70 HG2 0.07 0.15 0.16 -0.04 2.34 2.67 3kcmB1 GLU 70 HG3 0.02 0.04 -0.16 -0.04 2.34 2.20 3kcmB1 ILE 71 H -0.11 0.38 -0.16 -0.55 8.25 7.82 3kcmB1 ILE 71 HA -0.27 -0.03 0.26 -0.75 4.18 3.39 3kcmB1 ILE 71 HB -0.62 0.21 0.15 -0.04 1.89 1.59 3kcmB1 ILE 71 HG12 -0.50 -0.05 -0.07 -0.04 1.49 0.84 3kcmB1 ILE 71 HG13 -0.26 0.18 -0.02 -0.04 1.21 1.07 3kcmB1 ILE 71 HG23 -0.90 -0.02 -0.15 -0.04 0.93 -0.18 3kcmB1 ILE 71 HD13 -0.18 -0.05 -0.15 -0.04 0.88 0.46 3kcmB1 PRO 72 HA -0.07 0.05 0.37 -0.51 4.44 4.28 3kcmB1 PRO 72 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 3kcmB1 PRO 72 HB3 0.05 -0.00 0.07 -0.04 2.02 2.10 3kcmB1 PRO 72 HG2 0.04 0.08 0.03 -0.04 2.03 2.14 3kcmB1 PRO 72 HG3 0.13 -0.00 0.04 -0.04 2.03 2.16 3kcmB1 PRO 72 HD2 -0.07 0.19 -0.35 -0.04 3.68 3.41 3kcmB1 PRO 72 HD3 -0.27 0.10 0.07 -0.04 3.65 3.52 3kcmB1 SER 73 H 0.00 0.24 -0.28 -0.55 8.46 7.88 3kcmB1 SER 73 HA 0.04 0.08 0.25 -0.75 4.49 4.11 3kcmB1 SER 73 HB2 0.07 -0.23 0.13 -0.04 3.95 3.88 3kcmB1 SER 73 HB3 0.04 0.07 0.12 -0.04 3.93 4.11 3kcmB1 ARG 76 HA -0.02 -0.06 0.32 -0.75 4.34 3.82 3kcmB1 ARG 76 HB2 0.02 -0.01 -0.55 -0.04 1.90 1.32 3kcmB1 ARG 76 HB3 0.01 -0.03 -0.08 -0.04 1.80 1.65 3kcmB1 ARG 76 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.63 3kcmB1 ARG 76 HG3 0.00 0.31 0.02 -0.04 1.67 1.97 3kcmB1 ARG 76 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 3kcmB1 ARG 76 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 3kcmB1 LEU 77 H 0.01 0.52 1.19 -0.55 8.37 9.54 3kcmB1 LEU 77 HA -0.03 0.03 0.31 -0.75 4.35 3.90 3kcmB1 LEU 77 HB2 0.11 -0.02 -0.13 -0.04 1.64 1.55 3kcmB1 LEU 77 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 3kcmB1 LEU 77 HG -0.14 0.01 -0.06 -0.04 1.64 1.41 3kcmB1 LEU 77 HD13 0.19 -0.03 -0.12 -0.04 0.93 0.93 3kcmB1 LEU 77 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.64 3kcmB1 ASN 78 H -0.06 0.15 -0.31 -0.55 8.53 7.76 3kcmB1 ASN 78 HA -0.13 0.09 0.39 -0.75 4.76 4.36 3kcmB1 ASN 78 HB2 -0.05 0.02 0.02 -0.04 2.88 2.82 3kcmB1 ASN 78 HB3 -0.05 -0.01 -0.03 -0.04 2.79 2.66 3kcmB1 ASN 78 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.90 3kcmB1 ASN 78 HD22 -0.04 0.00 -0.06 -0.04 7.74 7.61 3kcmB1 ALA 79 H -0.05 0.11 -0.12 -0.55 8.40 7.79 3kcmB1 ALA 79 HA -0.04 0.01 0.41 -0.75 4.34 3.97 3kcmB1 ALA 79 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.41 3kcmB1 ALA 80 H -0.07 0.40 -0.44 -0.55 8.40 7.75 3kcmB1 ALA 80 HA -0.05 -0.03 0.24 -0.75 4.34 3.74 3kcmB1 ALA 80 HB3 -0.06 0.01 0.06 -0.04 1.41 1.38 3kcmB1 ALA 82 HA -0.01 -0.12 0.35 -0.75 4.34 3.80 3kcmB1 ALA 82 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.37 3kcmB1 GLY 83 H 0.00 0.10 0.14 -0.55 8.43 8.13 3kcmB1 GLY 83 HA2 0.00 -0.07 0.38 -0.51 4.01 3.81 3kcmB1 GLY 83 HA3 -0.01 0.09 0.52 -0.51 4.01 4.10 3kcmB1 LYS 84 H 0.01 0.15 -0.42 -0.55 8.42 7.60 3kcmB1 LYS 84 HA 0.01 0.15 0.70 -0.75 4.32 4.43 3kcmB1 LYS 84 HB2 0.01 0.03 -0.07 -0.04 1.87 1.80 3kcmB1 LYS 84 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 3kcmB1 LYS 84 HG2 -0.00 -0.06 -0.02 -0.04 1.46 1.34 3kcmB1 LYS 84 HG3 -0.01 0.00 -0.16 -0.04 1.46 1.26 3kcmB1 LYS 84 HD2 -0.06 0.15 -0.11 -0.04 1.69 1.63 3kcmB1 LYS 84 HD3 -0.03 -0.05 -0.07 -0.04 1.68 1.49 3kcmB1 LYS 84 HE2 -0.02 -0.12 -0.01 -0.04 2.99 2.80 3kcmB1 LYS 84 HE3 -0.02 0.02 0.03 -0.04 2.99 2.97 3kcmB1 PRO 85 HA 0.03 0.10 0.52 -0.51 4.44 4.58 3kcmB1 PRO 85 HB2 0.00 0.03 0.36 -0.04 2.28 2.63 3kcmB1 PRO 85 HB3 -0.01 0.05 0.18 -0.04 2.02 2.20 3kcmB1 PRO 85 HG2 0.00 0.06 0.16 -0.04 2.03 2.21 3kcmB1 PRO 85 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 3kcmB1 PRO 85 HD2 0.02 0.11 0.18 -0.04 3.68 3.95 3kcmB1 PRO 85 HD3 0.01 0.12 0.25 -0.04 3.65 3.99 3kcmB1 PHE 86 H 0.16 0.54 -0.06 -0.55 8.34 8.43 3kcmB1 PHE 86 HA -0.03 0.33 0.92 -0.75 4.62 5.09 3kcmB1 PHE 86 HB2 -0.02 -0.00 -0.13 -0.04 3.15 2.96 3kcmB1 PHE 86 HB3 -0.02 0.01 -0.08 -0.04 3.06 2.93 3kcmB1 PHE 86 HD2 -0.02 -0.01 -0.25 -0.04 7.28 6.96 3kcmB1 PHE 86 HE2 -0.04 -0.06 -0.12 -0.04 7.38 7.12 3kcmB1 PHE 86 HZ -0.10 -0.06 -0.14 -0.04 7.32 6.98 3kcmB1 ARG 87 H -0.76 0.60 0.26 -0.55 8.46 8.01 3kcmB1 ARG 87 HA -0.14 0.19 0.56 -0.75 4.34 4.19 3kcmB1 ARG 87 HB2 -0.23 0.03 -0.04 -0.04 1.90 1.63 3kcmB1 ARG 87 HB3 -0.16 -0.04 0.03 -0.04 1.80 1.59 3kcmB1 ARG 87 HG2 -0.08 0.05 -0.59 -0.04 1.67 1.01 3kcmB1 ARG 87 HG3 -0.09 -0.03 -0.15 -0.04 1.67 1.36 3kcmB1 ARG 87 HD2 -0.01 0.12 0.16 -0.04 3.22 3.45 3kcmB1 ARG 87 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 3kcmB1 LEU 89 HA -0.07 -0.06 0.29 -0.75 4.35 3.76 3kcmB1 LEU 89 HB2 -0.09 0.02 0.16 -0.04 1.64 1.69 3kcmB1 LEU 89 HB3 -0.03 -0.11 -0.07 -0.04 1.64 1.39 3kcmB1 LEU 89 HG -0.13 0.07 -0.37 -0.04 1.64 1.17 3kcmB1 LEU 89 HD13 -0.10 -0.00 -0.17 -0.04 0.93 0.62 3kcmB1 LEU 89 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.67 3kcmB1 CYS 90 H -0.04 0.56 0.21 -0.55 8.50 8.68 3kcmB1 CYS 90 HA -0.09 0.19 0.74 -0.75 4.58 4.67 3kcmB1 CYS 90 HB2 -0.10 -0.00 -0.02 -0.04 2.97 2.81 3kcmB1 CYS 90 HB3 -0.58 -0.08 -0.05 -0.04 2.97 2.22 3kcmB1 VAL 91 H -0.13 0.57 0.16 -0.55 8.24 8.28 3kcmB1 VAL 91 HA 0.02 0.11 0.50 -0.75 4.13 4.00 3kcmB1 VAL 91 HB -0.64 0.11 0.14 -0.04 2.12 1.68 3kcmB1 VAL 91 HG13 -0.11 -0.05 -0.27 -0.04 0.97 0.50 3kcmB1 VAL 91 HG23 -0.32 0.02 -0.12 -0.04 0.95 0.48 3kcmB1 SER 92 H -0.02 0.72 0.46 -0.55 8.46 9.06 3kcmB1 SER 92 HA -0.98 0.38 1.07 -0.75 4.49 4.20 3kcmB1 SER 92 HB2 -1.01 0.09 0.01 -0.04 3.95 3.00 3kcmB1 SER 92 HB3 -0.23 0.01 0.13 -0.04 3.93 3.81 3kcmB1 ILE 93 H -0.52 0.41 0.29 -0.55 8.25 7.88 3kcmB1 ILE 93 HA -0.10 0.32 0.45 -0.75 4.18 4.10 3kcmB1 ILE 93 HB -0.16 0.06 0.05 -0.04 1.89 1.79 3kcmB1 ILE 93 HG12 -0.00 0.01 -0.01 -0.04 1.49 1.45 3kcmB1 ILE 93 HG13 -0.02 0.07 0.03 -0.04 1.21 1.25 3kcmB1 ILE 93 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 3kcmB1 ILE 93 HD13 0.12 0.01 -0.08 -0.04 0.88 0.89 3kcmB1 ASP 94 H -0.42 0.01 -0.17 -0.55 8.40 7.28 3kcmB1 ASP 94 HA 0.01 -0.00 0.41 -0.75 4.63 4.29 3kcmB1 ASP 94 HB2 -0.29 0.05 0.02 -0.04 2.71 2.46 3kcmB1 ASP 94 HB3 -0.12 -0.10 -0.12 -0.04 2.70 2.33 3kcmB1 GLU 95 H 0.09 0.11 0.24 -0.55 8.60 8.50 3kcmB1 GLU 95 HA -0.00 0.26 0.62 -0.75 4.29 4.42 3kcmB1 GLU 95 HB2 0.02 0.09 0.20 -0.04 2.09 2.35 3kcmB1 GLU 95 HB3 0.03 -0.09 0.18 -0.04 1.99 2.07 3kcmB1 GLU 95 HG2 -0.01 0.01 0.00 -0.04 2.34 2.31 3kcmB1 GLU 95 HG3 -0.00 -0.02 -0.25 -0.04 2.34 2.02 3kcmB1 GLY 96 H 0.00 0.04 -0.14 -0.55 8.43 7.79 3kcmB1 GLY 96 HA2 -0.01 0.14 0.38 -0.51 4.01 4.02 3kcmB1 GLY 96 HA3 -0.01 -0.01 0.28 -0.51 4.01 3.76 3kcmB1 GLY 97 H -0.05 0.41 -0.58 -0.55 8.43 7.66 3kcmB1 GLY 97 HA2 -0.06 0.08 0.26 -0.51 4.01 3.78 3kcmB1 GLY 97 HA3 -0.03 0.02 0.29 -0.51 4.01 3.79 3kcmB1 LYS 98 H -0.02 0.18 0.19 -0.55 8.42 8.22 3kcmB1 LYS 98 HA -0.02 0.02 0.40 -0.75 4.32 3.97 3kcmB1 LYS 98 HB2 0.00 0.06 0.16 -0.04 1.87 2.05 3kcmB1 LYS 98 HB3 -0.00 -0.01 0.19 -0.04 1.79 1.93 3kcmB1 LYS 98 HG2 0.01 -0.00 -0.21 -0.04 1.46 1.22 3kcmB1 LYS 98 HG3 0.01 -0.05 0.06 -0.04 1.46 1.45 3kcmB1 LYS 98 HD2 0.02 0.10 0.15 -0.04 1.69 1.92 3kcmB1 LYS 98 HD3 0.01 -0.04 0.05 -0.04 1.68 1.67 3kcmB1 LYS 98 HE2 0.03 -0.09 0.00 -0.04 2.99 2.89 3kcmB1 LYS 98 HE3 0.03 0.23 0.12 -0.04 2.99 3.33 3kcmB1 VAL 99 H -0.01 0.20 0.03 -0.55 8.24 7.92 3kcmB1 VAL 99 HA 0.01 0.07 0.41 -0.75 4.13 3.86 3kcmB1 VAL 99 HB 0.00 0.06 0.09 -0.04 2.12 2.22 3kcmB1 VAL 99 HG13 0.01 0.01 0.00 -0.04 0.97 0.95 3kcmB1 VAL 99 HG23 0.00 0.00 0.09 -0.04 0.95 1.00 3kcmB1 ALA 100 H -0.02 0.36 -0.41 -0.55 8.40 7.78 3kcmB1 ALA 100 HA 0.01 0.09 0.48 -0.75 4.34 4.17 3kcmB1 ALA 100 HB3 -0.04 0.02 -0.07 -0.04 1.41 1.28 3kcmB1 VAL 101 H -0.08 0.41 -0.10 -0.55 8.24 7.93 3kcmB1 VAL 101 HA -0.14 0.01 0.39 -0.75 4.13 3.63 3kcmB1 VAL 101 HB -0.11 0.03 0.08 -0.04 2.12 2.08 3kcmB1 VAL 101 HG13 -0.38 0.01 -0.10 -0.04 0.97 0.45 3kcmB1 VAL 101 HG23 -0.19 0.03 -0.07 -0.04 0.95 0.68 3kcmB1 GLU 102 H -0.03 0.68 -0.02 -0.55 8.60 8.67 3kcmB1 GLU 102 HA 0.06 0.03 0.33 -0.75 4.29 3.96 3kcmB1 GLU 102 HB2 0.03 0.08 0.10 -0.04 2.09 2.26 3kcmB1 GLU 102 HB3 0.06 -0.01 -0.03 -0.04 1.99 1.97 3kcmB1 GLU 102 HG2 0.02 0.05 0.06 -0.04 2.34 2.44 3kcmB1 GLU 102 HG3 0.04 -0.03 -0.02 -0.04 2.34 2.29 3kcmB1 GLU 103 H 0.04 0.38 -0.30 -0.55 8.60 8.17 3kcmB1 GLU 103 HA 0.07 0.04 0.46 -0.75 4.29 4.11 3kcmB1 GLU 103 HB2 0.05 0.04 0.14 -0.04 2.09 2.27 3kcmB1 GLU 103 HB3 0.07 0.06 0.17 -0.04 1.99 2.25 3kcmB1 GLU 103 HG2 0.10 0.00 -0.23 -0.04 2.34 2.17 3kcmB1 GLU 103 HG3 0.06 -0.02 0.04 -0.04 2.34 2.38 3kcmB1 PHE 104 H 0.19 0.48 -0.11 -0.55 8.34 8.36 3kcmB1 PHE 104 HA 0.09 0.02 0.42 -0.75 4.62 4.40 3kcmB1 PHE 104 HB2 0.06 -0.06 0.11 -0.04 3.15 3.22 3kcmB1 PHE 104 HB3 -0.01 0.10 0.19 -0.04 3.06 3.30 3kcmB1 PHE 104 HD2 0.23 0.01 -0.04 -0.04 7.28 7.43 3kcmB1 PHE 104 HE2 0.40 0.03 -0.07 -0.04 7.38 7.71 3kcmB1 PHE 104 HZ 0.46 0.03 -0.04 -0.04 7.32 7.73 3kcmB1 PHE 105 H 0.21 0.62 -0.08 -0.55 8.34 8.53 3kcmB1 PHE 105 HA -0.09 -0.06 0.38 -0.75 4.62 4.10 3kcmB1 PHE 105 HB2 0.10 0.03 0.13 -0.04 3.15 3.38 3kcmB1 PHE 105 HB3 0.05 0.07 0.04 -0.04 3.06 3.18 3kcmB1 PHE 105 HD2 0.16 -0.07 -0.08 -0.04 7.28 7.24 3kcmB1 PHE 105 HE2 0.28 -0.02 -0.10 -0.04 7.38 7.50 3kcmB1 PHE 105 HZ 0.08 -0.00 -0.19 -0.04 7.32 7.17 3kcmB1 ARG 106 H 0.13 0.39 -0.41 -0.55 8.46 8.02 3kcmB1 ARG 106 HA 0.04 0.02 0.40 -0.75 4.34 4.05 3kcmB1 ARG 106 HB2 0.07 0.01 0.13 -0.04 1.90 2.07 3kcmB1 ARG 106 HB3 0.05 0.16 0.23 -0.04 1.80 2.21 3kcmB1 ARG 106 HG2 0.02 0.01 -0.18 -0.04 1.67 1.47 3kcmB1 ARG 106 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 3kcmB1 ARG 106 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.20 3kcmB1 ARG 106 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 3kcmB1 LYS 107 H -0.01 0.43 -0.09 -0.55 8.42 8.20 3kcmB1 LYS 107 HA -0.04 0.11 0.52 -0.75 4.32 4.16 3kcmB1 LYS 107 HB2 -0.01 0.07 0.13 -0.04 1.87 2.02 3kcmB1 LYS 107 HB3 -0.03 -0.05 0.13 -0.04 1.79 1.80 3kcmB1 LYS 107 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 3kcmB1 LYS 107 HG3 0.02 0.08 0.03 -0.04 1.46 1.56 3kcmB1 LYS 107 HD2 0.05 -0.01 0.00 -0.04 1.69 1.69 3kcmB1 LYS 107 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 3kcmB1 LYS 107 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 3kcmB1 LYS 107 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.95 3kcmB1 THR 108 H -0.20 0.14 -0.39 -0.55 8.28 7.28 3kcmB1 THR 108 HA -0.35 0.18 0.83 -0.75 4.39 4.29 3kcmB1 THR 108 HB -1.38 -0.02 0.01 -0.04 4.32 2.89 3kcmB1 THR 108 HG23 -0.51 -0.01 -0.09 -0.04 1.22 0.56 3kcmB1 GLY 109 H -0.17 0.31 0.01 -0.55 8.43 8.03 3kcmB1 GLY 109 HA2 -0.11 0.05 0.34 -0.51 4.01 3.78 3kcmB1 GLY 109 HA3 -0.16 0.04 0.62 -0.51 4.01 4.01 3kcmB1 PHE 110 H -0.29 -0.03 -0.21 -0.55 8.34 7.25 3kcmB1 PHE 110 HA -0.24 0.15 0.59 -0.75 4.62 4.37 3kcmB1 PHE 110 HB2 -0.18 -0.09 -0.01 -0.04 3.15 2.82 3kcmB1 PHE 110 HB3 -0.29 0.01 -0.11 -0.04 3.06 2.63 3kcmB1 PHE 110 HD2 -0.20 0.00 -0.10 -0.04 7.28 6.94 3kcmB1 PHE 110 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 3kcmB1 PHE 110 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 3kcmB1 THR 111 H -0.23 0.29 0.19 -0.55 8.28 7.98 3kcmB1 THR 111 HA -1.09 0.04 0.44 -0.75 4.39 3.03 3kcmB1 THR 111 HB -0.23 0.10 -0.15 -0.04 4.32 4.00 3kcmB1 THR 111 HG23 -0.12 0.01 -0.09 -0.04 1.22 0.98 3kcmB1 LEU 112 H -0.15 0.21 0.15 -0.55 8.37 8.03 3kcmB1 LEU 112 HA -0.12 0.20 0.57 -0.75 4.35 4.25 3kcmB1 LEU 112 HB2 0.04 -0.13 -0.21 -0.04 1.64 1.30 3kcmB1 LEU 112 HB3 -0.14 0.07 -0.15 -0.04 1.64 1.37 3kcmB1 LEU 112 HG -0.30 0.17 -0.38 -0.04 1.64 1.10 3kcmB1 LEU 112 HD13 -0.53 -0.03 -0.20 -0.04 0.93 0.13 3kcmB1 LEU 112 HD23 -0.29 0.02 -0.01 -0.04 0.89 0.58 3kcmB1 PRO 113 HA 0.03 0.04 0.61 -0.51 4.44 4.60 3kcmB1 PRO 113 HB2 -0.04 -0.02 0.30 -0.04 2.28 2.48 3kcmB1 PRO 113 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 3kcmB1 PRO 113 HG2 -0.03 0.12 0.10 -0.04 2.03 2.18 3kcmB1 PRO 113 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 3kcmB1 PRO 113 HD2 -0.10 0.11 0.14 -0.04 3.68 3.79 3kcmB1 PRO 113 HD3 -0.07 0.17 0.19 -0.04 3.65 3.89 3kcmB1 VAL 114 H 0.11 0.16 0.24 -0.55 8.24 8.21 3kcmB1 VAL 114 HA 0.15 0.24 0.62 -0.75 4.13 4.39 3kcmB1 VAL 114 HB 0.20 -0.08 0.13 -0.04 2.12 2.33 3kcmB1 VAL 114 HG13 0.17 -0.01 -0.27 -0.04 0.97 0.83 3kcmB1 VAL 114 HG23 0.40 0.05 -0.16 -0.04 0.95 1.20 3kcmB1 LEU 115 H 0.11 0.33 -0.06 -0.55 8.37 8.20 3kcmB1 LEU 115 HA 0.05 0.30 0.79 -0.75 4.35 4.74 3kcmB1 LEU 115 HB2 0.04 -0.06 -0.11 -0.04 1.64 1.46 3kcmB1 LEU 115 HB3 0.07 0.03 -0.10 -0.04 1.64 1.60 3kcmB1 LEU 115 HG 0.04 -0.03 -0.33 -0.04 1.64 1.27 3kcmB1 LEU 115 HD13 0.12 0.01 -0.16 -0.04 0.93 0.86 3kcmB1 LEU 115 HD23 0.04 0.05 -0.15 -0.04 0.89 0.79 3kcmB1 LEU 116 H 0.03 0.56 0.13 -0.55 8.37 8.54 3kcmB1 LEU 116 HA -0.04 0.09 0.64 -0.75 4.35 4.29 3kcmB1 LEU 116 HB2 0.00 0.05 0.11 -0.04 1.64 1.76 3kcmB1 LEU 116 HB3 -0.02 -0.10 0.01 -0.04 1.64 1.48 3kcmB1 LEU 116 HG 0.02 0.03 -0.28 -0.04 1.64 1.37 3kcmB1 LEU 116 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.79 3kcmB1 LEU 116 HD23 -0.04 -0.02 -0.22 -0.04 0.89 0.57 3kcmB1 ASP 117 H -0.08 0.76 0.21 -0.55 8.40 8.75 3kcmB1 ASP 117 HA -0.02 0.11 0.76 -0.75 4.63 4.73 3kcmB1 ASP 117 HB2 -0.05 0.09 -0.22 -0.04 2.71 2.48 3kcmB1 ASP 117 HB3 -0.04 0.09 -0.05 -0.04 2.70 2.66 3kcmB1 ALA 118 H -0.03 0.14 -0.03 -0.55 8.40 7.94 3kcmB1 ALA 118 HA -0.05 0.26 0.16 -0.75 4.34 3.95 3kcmB1 ALA 118 HB3 -0.03 -0.00 0.13 -0.04 1.41 1.47 3kcmB1 ASP 119 H -0.01 0.02 -0.20 -0.55 8.40 7.65 3kcmB1 ASP 119 HA -0.01 0.26 0.79 -0.75 4.63 4.91 3kcmB1 ASP 119 HB2 -0.00 0.06 0.19 -0.04 2.71 2.91 3kcmB1 ASP 119 HB3 -0.01 0.04 0.07 -0.04 2.70 2.76 3kcmB1 LYS 120 H -0.02 0.36 -0.37 -0.55 8.42 7.84 3kcmB1 LYS 120 HA -0.01 0.06 0.29 -0.75 4.32 3.90 3kcmB1 LYS 120 HB2 -0.01 0.11 -0.08 -0.04 1.87 1.85 3kcmB1 LYS 120 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 3kcmB1 LYS 120 HG2 -0.00 -0.08 -0.69 -0.04 1.46 0.65 3kcmB1 LYS 120 HG3 0.00 0.02 -0.16 -0.04 1.46 1.27 3kcmB1 LYS 120 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.56 3kcmB1 LYS 120 HD3 0.00 0.10 -0.04 -0.04 1.68 1.70 3kcmB1 LYS 120 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 3kcmB1 LYS 120 HE3 0.03 -0.07 -0.02 -0.04 2.99 2.89 3kcmB1 ARG 121 H -0.01 0.14 -0.79 -0.55 8.46 7.24 3kcmB1 ARG 121 HA -0.01 0.11 0.36 -0.75 4.34 4.04 3kcmB1 ARG 121 HB2 0.00 0.05 0.05 -0.04 1.90 1.96 3kcmB1 ARG 121 HB3 0.00 -0.06 0.02 -0.04 1.80 1.72 3kcmB1 ARG 121 HG2 0.01 0.03 -0.13 -0.04 1.67 1.54 3kcmB1 ARG 121 HG3 0.01 0.03 0.04 -0.04 1.67 1.71 3kcmB1 ARG 121 HD2 0.02 0.04 -0.02 -0.04 3.22 3.23 3kcmB1 ARG 121 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 3kcmB1 VAL 122 H -0.02 0.01 -0.27 -0.55 8.24 7.40 3kcmB1 VAL 122 HA -0.01 0.16 0.46 -0.75 4.13 3.98 3kcmB1 VAL 122 HB -0.16 -0.04 -0.03 -0.04 2.12 1.84 3kcmB1 VAL 122 HG13 -0.80 0.04 -0.14 -0.04 0.97 0.04 3kcmB1 VAL 122 HG23 -0.08 -0.00 -0.07 -0.04 0.95 0.76 3kcmB1 GLY 123 H 0.00 -0.02 -0.14 -0.55 8.43 7.72 3kcmB1 GLY 123 HA2 -0.74 0.07 0.45 -0.51 4.01 3.29 3kcmB1 GLY 123 HA3 -0.18 0.02 0.26 -0.51 4.01 3.59 3kcmB1 LYS 124 H -0.05 0.56 -0.17 -0.55 8.42 8.20 3kcmB1 LYS 124 HA -0.06 0.09 0.45 -0.75 4.32 4.05 3kcmB1 LYS 124 HB2 -0.02 0.08 0.07 -0.04 1.87 1.96 3kcmB1 LYS 124 HB3 -0.02 -0.01 -0.00 -0.04 1.79 1.72 3kcmB1 LYS 124 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.38 3kcmB1 LYS 124 HG3 -0.03 0.01 -0.06 -0.04 1.46 1.34 3kcmB1 LYS 124 HD2 -0.01 -0.04 -0.20 -0.04 1.69 1.40 3kcmB1 LYS 124 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 3kcmB1 LYS 124 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 3kcmB1 LYS 124 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 3kcmB1 LEU 125 H -0.00 0.41 -0.09 -0.55 8.37 8.14 3kcmB1 LEU 125 HA -0.02 -0.00 0.39 -0.75 4.35 3.97 3kcmB1 LEU 125 HB2 0.03 -0.05 0.14 -0.04 1.64 1.72 3kcmB1 LEU 125 HB3 0.10 0.07 0.17 -0.04 1.64 1.95 3kcmB1 LEU 125 HG -0.05 0.07 -0.13 -0.04 1.64 1.49 3kcmB1 LEU 125 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 3kcmB1 LEU 125 HD23 0.19 -0.02 -0.12 -0.04 0.89 0.90 3kcmB1 TYR 126 H 0.06 0.33 -0.44 -0.55 8.29 7.69 3kcmB1 TYR 126 HA -0.14 0.17 0.60 -0.75 4.56 4.44 3kcmB1 TYR 126 HB2 -0.40 0.04 0.11 -0.04 3.06 2.76 3kcmB1 TYR 126 HB3 -0.36 -0.07 0.07 -0.04 2.98 2.59 3kcmB1 TYR 126 HD2 -1.03 -0.02 -0.07 -0.04 7.15 5.99 3kcmB1 TYR 126 HE2 -0.19 -0.00 -0.07 -0.04 6.85 6.54 3kcmB1 GLY 127 H -0.03 0.55 -0.59 -0.55 8.43 7.81 3kcmB1 GLY 127 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 3kcmB1 GLY 127 HA3 0.01 -0.00 0.47 -0.51 4.01 3.98 3kcmB1 THR 128 H -0.11 0.35 -0.15 -0.55 8.28 7.82 3kcmB1 THR 128 HA 0.02 0.12 0.64 -0.75 4.39 4.42 3kcmB1 THR 128 HB -0.07 -0.01 0.10 -0.04 4.32 4.30 3kcmB1 THR 128 HG23 -0.29 0.01 -0.00 -0.04 1.22 0.90 3kcmB1 THR 129 H 0.01 0.10 0.18 -0.55 8.28 8.02 3kcmB1 THR 129 HA 0.00 0.22 0.85 -0.75 4.39 4.71 3kcmB1 THR 129 HB 0.01 -0.04 0.09 -0.04 4.32 4.34 3kcmB1 THR 129 HG23 0.01 0.04 -0.08 -0.04 1.22 1.14 3kcmB1 GLY 130 H 0.02 0.18 0.11 -0.55 8.43 8.20 3kcmB1 GLY 130 HA2 0.07 0.05 0.23 -0.51 4.01 3.85 3kcmB1 GLY 130 HA3 0.06 0.08 0.38 -0.51 4.01 4.02 3kcmB1 VAL 131 H 0.10 0.24 0.13 -0.55 8.24 8.16 3kcmB1 VAL 131 HA 0.09 0.21 0.76 -0.75 4.13 4.44 3kcmB1 VAL 131 HB 0.03 0.05 -0.00 -0.04 2.12 2.16 3kcmB1 VAL 131 HG13 0.03 -0.01 -0.41 -0.04 0.97 0.55 3kcmB1 VAL 131 HG23 -0.05 -0.03 -0.07 -0.04 0.95 0.75 3kcmB1 PRO 132 HA 0.15 0.35 0.52 -0.51 4.44 4.95 3kcmB1 PRO 132 HB2 0.15 0.15 -0.25 -0.04 2.28 2.29 3kcmB1 PRO 132 HB3 0.16 0.07 -0.01 -0.04 2.02 2.20 3kcmB1 PRO 132 HG2 0.11 0.04 -0.31 -0.04 2.03 1.83 3kcmB1 PRO 132 HG3 0.11 -0.04 -0.15 -0.04 2.03 1.91 3kcmB1 PRO 132 HD2 0.08 -0.01 0.21 -0.04 3.68 3.92 3kcmB1 PRO 132 HD3 0.08 0.07 0.38 -0.04 3.65 4.14 3kcmB1 GLU 133 H 0.23 0.42 0.33 -0.55 8.60 9.03 3kcmB1 GLU 133 HA 0.07 0.26 0.79 -0.75 4.29 4.66 3kcmB1 GLU 133 HB2 0.21 -0.07 0.21 -0.04 2.09 2.40 3kcmB1 GLU 133 HB3 0.07 0.06 0.08 -0.04 1.99 2.16 3kcmB1 GLU 133 HG2 0.04 0.03 0.15 -0.04 2.34 2.52 3kcmB1 GLU 133 HG3 0.07 0.27 -0.12 -0.04 2.34 2.52 3kcmB1 THR 134 H 0.05 0.68 0.32 -0.55 8.28 8.78 3kcmB1 THR 134 HA 0.20 0.27 1.13 -0.75 4.39 5.24 3kcmB1 THR 134 HB 0.32 -0.01 0.04 -0.04 4.32 4.62 3kcmB1 THR 134 HG23 -0.28 0.01 -0.26 -0.04 1.22 0.65 3kcmB1 PHE 135 H 0.41 0.55 0.28 -0.55 8.34 9.03 3kcmB1 PHE 135 HA 0.15 0.28 1.17 -0.75 4.62 5.47 3kcmB1 PHE 135 HB2 0.16 -0.01 0.16 -0.04 3.15 3.42 3kcmB1 PHE 135 HB3 0.20 0.00 0.02 -0.04 3.06 3.24 3kcmB1 PHE 135 HD2 0.25 0.07 -0.02 -0.04 7.28 7.53 3kcmB1 PHE 135 HE2 0.23 0.01 -0.07 -0.04 7.38 7.50 3kcmB1 PHE 135 HZ 0.16 0.13 -0.07 -0.04 7.32 7.50 3kcmB1 VAL 136 H 0.22 0.51 0.33 -0.55 8.24 8.76 3kcmB1 VAL 136 HA 0.13 0.28 1.00 -0.75 4.13 4.78 3kcmB1 VAL 136 HB 0.27 -0.11 0.11 -0.04 2.12 2.34 3kcmB1 VAL 136 HG13 0.28 0.02 -0.09 -0.04 0.97 1.13 3kcmB1 VAL 136 HG23 0.24 0.03 -0.14 -0.04 0.95 1.04 3kcmB1 ILE 137 H 0.08 0.71 0.33 -0.55 8.25 8.82 3kcmB1 ILE 137 HA 0.12 0.17 0.85 -0.75 4.18 4.56 3kcmB1 ILE 137 HB 0.03 0.06 0.08 -0.04 1.89 2.02 3kcmB1 ILE 137 HG12 0.17 -0.03 -0.24 -0.04 1.49 1.35 3kcmB1 ILE 137 HG13 0.17 -0.10 -0.44 -0.04 1.21 0.80 3kcmB1 ILE 137 HG23 0.05 0.02 -0.32 -0.04 0.93 0.64 3kcmB1 ILE 137 HD13 0.11 0.01 -0.14 -0.04 0.88 0.82 3kcmB1 ASP 138 H 0.07 0.42 0.25 -0.55 8.40 8.58 3kcmB1 ASP 138 HA 0.01 0.25 0.58 -0.75 4.63 4.72 3kcmB1 ASP 138 HB2 0.04 0.03 0.17 -0.04 2.71 2.91 3kcmB1 ASP 138 HB3 0.06 0.07 0.05 -0.04 2.70 2.83 3kcmB1 ARG 139 H -0.03 0.24 0.11 -0.55 8.46 8.22 3kcmB1 ARG 139 HA -0.14 0.32 0.07 -0.75 4.34 3.83 3kcmB1 ARG 139 HB2 -0.39 -0.07 0.03 -0.04 1.90 1.44 3kcmB1 ARG 139 HB3 -0.13 0.18 -0.09 -0.04 1.80 1.71 3kcmB1 ARG 139 HG2 -0.03 0.12 0.09 -0.04 1.67 1.81 3kcmB1 ARG 139 HG3 -0.11 -0.14 0.03 -0.04 1.67 1.42 3kcmB1 ARG 139 HD2 0.05 -0.10 -0.01 -0.04 3.22 3.12 3kcmB1 ARG 139 HD3 -0.08 0.08 0.03 -0.04 3.22 3.22 3kcmB1 HIS 140 H 0.03 -0.05 -0.54 -0.55 8.41 7.31 3kcmB1 HIS 140 HA -0.00 0.19 0.78 -0.75 4.63 4.85 3kcmB1 HIS 140 HB2 0.01 -0.03 0.02 -0.04 3.26 3.21 3kcmB1 HIS 140 HB3 0.00 0.02 0.11 -0.04 3.20 3.29 3kcmB1 HIS 140 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.90 3kcmB1 HIS 140 HE1 -0.00 0.06 -0.03 -0.04 7.75 7.74 3kcmB1 GLY 141 H 0.02 0.55 -0.09 -0.55 8.43 8.37 3kcmB1 GLY 141 HA2 0.02 0.10 0.22 -0.51 4.01 3.84 3kcmB1 GLY 141 HA3 0.03 0.16 0.66 -0.51 4.01 4.35 3kcmB1 VAL 142 H 0.07 -0.01 -0.02 -0.55 8.24 7.73 3kcmB1 VAL 142 HA 0.06 0.14 0.47 -0.75 4.13 4.04 3kcmB1 VAL 142 HB 0.08 -0.10 -0.02 -0.04 2.12 2.04 3kcmB1 VAL 142 HG13 0.06 0.04 -0.35 -0.04 0.97 0.68 3kcmB1 VAL 142 HG23 0.06 0.02 -0.22 -0.04 0.95 0.76 3kcmB1 ILE 143 H 0.09 0.53 0.19 -0.55 8.25 8.51 3kcmB1 ILE 143 HA 0.17 0.12 0.55 -0.75 4.18 4.27 3kcmB1 ILE 143 HB 0.14 0.14 0.18 -0.04 1.89 2.31 3kcmB1 ILE 143 HG12 0.23 -0.06 -0.05 -0.04 1.49 1.57 3kcmB1 ILE 143 HG13 0.11 -0.00 0.07 -0.04 1.21 1.35 3kcmB1 ILE 143 HG23 0.33 -0.03 -0.23 -0.04 0.93 0.96 3kcmB1 ILE 143 HD13 0.12 0.08 -0.04 -0.04 0.88 0.99 3kcmB1 LEU 144 H 0.18 0.99 0.54 -0.55 8.37 9.54 3kcmB1 LEU 144 HA 0.13 0.08 0.60 -0.75 4.35 4.40 3kcmB1 LEU 144 HB2 0.17 0.07 0.05 -0.04 1.64 1.88 3kcmB1 LEU 144 HB3 0.27 -0.00 -0.02 -0.04 1.64 1.84 3kcmB1 LEU 144 HG 0.20 0.01 -0.03 -0.04 1.64 1.78 3kcmB1 LEU 144 HD13 0.16 -0.01 0.08 -0.04 0.93 1.12 3kcmB1 LEU 144 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 3kcmB1 LYS 145 H 0.17 0.21 0.17 -0.55 8.42 8.41 3kcmB1 LYS 145 HA 0.06 0.07 0.66 -0.75 4.32 4.36 3kcmB1 LYS 145 HB2 0.13 -0.08 -0.11 -0.04 1.87 1.77 3kcmB1 LYS 145 HB3 0.03 0.05 -0.15 -0.04 1.79 1.67 3kcmB1 LYS 146 H -0.01 0.19 0.19 -0.55 8.42 8.23 3kcmB1 LYS 146 HA -0.23 0.34 1.07 -0.75 4.32 4.75 3kcmB1 LYS 146 HB2 -0.35 0.04 0.02 -0.04 1.87 1.54 3kcmB1 LYS 146 HB3 -0.11 -0.06 0.10 -0.04 1.79 1.69 3kcmB1 LYS 146 HG2 -0.20 -0.05 -0.49 -0.04 1.46 0.68 3kcmB1 LYS 146 HG3 -0.68 0.04 -0.08 -0.04 1.46 0.70 3kcmB1 LYS 146 HD2 -0.11 0.04 -0.05 -0.04 1.69 1.54 3kcmB1 LYS 146 HD3 -0.08 -0.06 -0.08 -0.04 1.68 1.42 3kcmB1 LYS 146 HE2 -0.17 -0.04 -0.09 -0.04 2.99 2.64 3kcmB1 LYS 146 HE3 -0.16 0.08 -0.08 -0.04 2.99 2.79 3kcmB1 VAL 147 H -0.11 0.66 0.31 -0.55 8.24 8.56 3kcmB1 VAL 147 HA -0.03 0.11 0.82 -0.75 4.13 4.27 3kcmB1 VAL 147 HB 0.22 -0.02 0.11 -0.04 2.12 2.39 3kcmB1 VAL 147 HG13 0.00 0.02 -0.22 -0.04 0.97 0.73 3kcmB1 VAL 147 HG23 0.07 -0.01 -0.21 -0.04 0.95 0.76 3kcmB1 VAL 148 H -0.02 0.16 0.16 -0.55 8.24 7.99 3kcmB1 VAL 148 HA 0.03 0.23 1.09 -0.75 4.13 4.72 3kcmB1 VAL 148 HB 0.01 -0.01 0.04 -0.04 2.12 2.12 3kcmB1 VAL 148 HG13 -0.01 0.00 -0.03 -0.04 0.97 0.89 3kcmB1 VAL 148 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 3kcmB1 GLY 149 H 0.06 0.45 0.13 -0.55 8.43 8.52 3kcmB1 GLY 149 HA2 0.05 -0.03 0.33 -0.51 4.01 3.85 3kcmB1 GLY 149 HA3 0.02 0.09 0.49 -0.51 4.01 4.10 3kcmB1 ALA 150 H 0.03 0.04 0.05 -0.55 8.40 7.97 3kcmB1 ALA 150 HA 0.10 0.12 0.21 -0.75 4.34 4.02 3kcmB1 ALA 150 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 3kcmB1 GLU 152 HA -0.21 -0.04 0.29 -0.75 4.29 3.57 3kcmB1 GLU 152 HB2 -1.24 -0.08 0.14 -0.04 2.09 0.87 3kcmB1 GLU 152 HB3 -0.43 0.00 0.04 -0.04 1.99 1.57 3kcmB1 GLU 152 HG2 -0.44 0.03 0.11 -0.04 2.34 2.00 3kcmB1 GLU 152 HG3 -0.98 -0.02 0.05 -0.04 2.34 1.35 3kcmB1 TRP 153 H 0.11 0.13 0.18 -0.55 7.97 7.84 3kcmB1 TRP 153 HA -0.02 0.11 0.41 -0.75 4.62 4.37 3kcmB1 TRP 153 HB2 -0.03 0.07 0.14 -0.04 3.23 3.37 3kcmB1 TRP 153 HB3 0.00 0.02 0.04 -0.04 3.23 3.25 3kcmB1 TRP 153 HD1 -0.06 0.03 0.07 -0.04 7.22 7.22 3kcmB1 TRP 153 HE1 -0.04 -0.04 -0.06 -0.04 10.20 10.03 3kcmB1 TRP 153 HE3 0.04 0.01 -0.04 -0.04 7.59 7.55 3kcmB1 TRP 153 HZ2 -0.01 0.01 -0.13 -0.04 7.44 7.27 3kcmB1 TRP 153 HZ3 0.04 -0.00 -0.12 -0.04 7.13 7.01 3kcmB1 TRP 153 HH2 -0.00 -0.01 -0.15 -0.04 7.19 6.99 3kcmB1 ASP 154 H 0.14 0.04 -0.11 -0.55 8.40 7.92 3kcmB1 ASP 154 HA 0.11 0.11 0.41 -0.75 4.63 4.50 3kcmB1 ASP 154 HB2 0.07 -0.00 0.04 -0.04 2.71 2.77 3kcmB1 ASP 154 HB3 0.08 0.11 0.03 -0.04 2.70 2.87 3kcmB1 HIS 155 H 0.15 0.35 -0.66 -0.55 8.41 7.70 3kcmB1 HIS 155 HA -0.01 0.12 0.23 -0.75 4.63 4.22 3kcmB1 HIS 155 HB2 -0.07 0.24 0.13 -0.04 3.26 3.53 3kcmB1 HIS 155 HB3 -0.04 -0.16 0.01 -0.04 3.20 2.97 3kcmB1 HIS 155 HD2 -0.06 -0.04 0.02 -0.04 6.97 6.85 3kcmB1 HIS 155 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.65 3kcmB1 PRO 156 HA 0.02 0.08 0.41 -0.51 4.44 4.44 3kcmB1 PRO 156 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 3kcmB1 PRO 156 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 3kcmB1 PRO 156 HG2 -0.10 0.02 0.10 -0.04 2.03 2.01 3kcmB1 PRO 156 HG3 -0.06 0.08 0.11 -0.04 2.03 2.12 3kcmB1 PRO 156 HD2 -0.20 0.07 0.23 -0.04 3.68 3.74 3kcmB1 PRO 156 HD3 -0.05 0.29 0.21 -0.04 3.65 4.06 3kcmB1 GLU 157 H 0.04 0.12 -0.22 -0.55 8.60 7.99 3kcmB1 GLU 157 HA 0.04 0.06 0.51 -0.75 4.29 4.15 3kcmB1 GLU 157 HB2 0.02 -0.00 0.06 -0.04 2.09 2.13 3kcmB1 GLU 157 HB3 -0.00 0.06 -0.06 -0.04 1.99 1.95 3kcmB1 VAL 158 H 0.08 0.56 -0.08 -0.55 8.24 8.25 3kcmB1 VAL 158 HA 0.15 0.04 0.54 -0.75 4.13 4.11 3kcmB1 VAL 158 HB 0.09 0.16 0.14 -0.04 2.12 2.47 3kcmB1 VAL 158 HG13 0.36 -0.01 -0.11 -0.04 0.97 1.17 3kcmB1 VAL 158 HG23 -0.06 -0.03 -0.06 -0.04 0.95 0.76 3kcmB1 ILE 159 H 0.09 0.35 -0.09 -0.55 8.25 8.05 3kcmB1 ILE 159 HA 0.07 0.13 0.41 -0.75 4.18 4.04 3kcmB1 ILE 159 HB 0.04 -0.01 0.05 -0.04 1.89 1.92 3kcmB1 ILE 159 HG12 0.06 0.04 -0.40 -0.04 1.49 1.16 3kcmB1 ILE 159 HG13 0.02 -0.02 -0.10 -0.04 1.21 1.07 3kcmB1 ILE 159 HG23 0.00 0.00 -0.09 -0.04 0.93 0.80 3kcmB1 ILE 159 HD13 0.03 0.04 -0.09 -0.04 0.88 0.83 3kcmB1 ALA 160 H 0.08 0.43 -0.28 -0.55 8.40 8.08 3kcmB1 ALA 160 HA 0.05 0.03 0.26 -0.75 4.34 3.92 3kcmB1 ALA 160 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 3kcmB1 PHE 161 H 0.24 0.33 -0.26 -0.55 8.34 8.10 3kcmB1 PHE 161 HA 0.04 0.02 0.57 -0.75 4.62 4.50 3kcmB1 PHE 161 HB2 0.05 0.04 0.14 -0.04 3.15 3.34 3kcmB1 PHE 161 HB3 0.08 0.10 0.13 -0.04 3.06 3.33 3kcmB1 PHE 161 HD2 0.08 0.02 -0.07 -0.04 7.28 7.27 3kcmB1 PHE 161 HE2 0.08 -0.02 -0.06 -0.04 7.38 7.34 3kcmB1 PHE 161 HZ 0.07 0.01 -0.06 -0.04 7.32 7.30 3kcmB1 LEU 162 H 0.17 0.44 -0.33 -0.55 8.37 8.10 3kcmB1 LEU 162 HA -0.03 0.05 0.48 -0.75 4.35 4.10 3kcmB1 LEU 162 HB2 0.12 0.16 0.09 -0.04 1.64 1.96 3kcmB1 LEU 162 HB3 0.15 -0.03 0.04 -0.04 1.64 1.77 3kcmB1 LEU 162 HG 0.34 0.09 -0.00 -0.04 1.64 2.03 3kcmB1 LEU 162 HD13 0.28 -0.01 -0.09 -0.04 0.93 1.06 3kcmB1 LEU 162 HD23 0.30 -0.02 -0.11 -0.04 0.89 1.01 3kcmB1 ASN 163 H 0.02 0.15 -0.47 -0.55 8.53 7.69 3kcmB1 ASN 163 HA -0.00 0.17 0.76 -0.75 4.76 4.94 3kcmB1 ASN 163 HB2 0.02 0.02 0.13 -0.04 2.88 3.01 3kcmB1 ASN 163 HB3 0.00 -0.06 -0.04 -0.04 2.79 2.65 3kcmB1 ASN 163 HD21 -0.01 0.01 -0.08 -0.04 7.03 6.92 3kcmB1 ASN 163 HD22 0.01 -0.08 -0.19 -0.04 7.74 7.44 3kcmB1 ASN 164 H -0.03 0.52 0.07 -0.55 8.53 8.55 3kcmB1 ASN 164 HA -0.02 -0.02 0.48 -0.75 4.76 4.45 3kcmB1 ASN 164 HB2 -0.02 0.05 0.19 -0.04 2.88 3.06 3kcmB1 ASN 164 HB3 -0.12 0.08 0.08 -0.04 2.79 2.79 3kcmB1 GLU 165 H -0.16 0.30 -0.52 -0.55 8.60 7.67 3kcmB1 GLU 165 HA -0.10 -0.00 0.16 -0.75 4.29 3.59 3kcmB1 GLU 165 HB2 -0.36 0.24 0.14 -0.04 2.09 2.07 3kcmB1 GLU 165 HB3 -0.10 0.09 -0.05 -0.04 1.99 1.89 3kcmB1 GLU 165 HG2 -0.13 -0.03 -0.02 -0.04 2.34 2.12 3kcmB1 GLU 165 HG3 -0.06 -0.07 0.09 -0.04 2.34 2.26 3kcmB1 LEU 166 H -0.03 0.37 -0.76 -0.55 8.37 7.40 3kcmB1 LEU 166 HA -0.00 0.05 0.56 -0.75 4.35 4.20 3kcmB1 LEU 166 HB2 -0.00 0.16 0.17 -0.04 1.64 1.93 3kcmB1 LEU 166 HB3 0.00 -0.09 -0.02 -0.04 1.64 1.49 3kcmB1 LEU 166 HG 0.04 0.37 0.12 -0.04 1.64 2.12 3kcmB1 LEU 166 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.86 3kcmB1 LEU 166 HD23 0.05 -0.03 -0.03 -0.04 0.89 0.84 3kcmB1 SER 167 H -0.02 0.45 -0.15 -0.55 8.46 8.19 3kcmB1 SER 167 HA -0.00 0.18 0.66 -0.75 4.49 4.58