============================================================================= 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. TYR 16 0.840 -4.255 8.311 -35.276 -99.200 -91.000 PHE 20 1.000 -1.253 3.328 -33.284 -99.200 -91.000 TYR 23 0.840 3.388 5.336 -28.755 -99.200 -91.000 TRP 28 1.040 8.326 6.397 -27.900 -99.200 -91.000 TRP6 28 1.020 9.825 5.605 -26.254 -99.200 -91.000 PHE 35 1.000 0.336 10.621 -32.153 -99.200 -91.000 HIS 43 0.900 -14.119 20.446 -33.833 -99.200 -91.000 TYR 44 0.840 -11.620 15.567 -28.418 -99.200 -91.000 TYR 48 0.840 -6.455 13.700 -34.412 -99.200 -91.000 PHE 49 1.000 -6.358 16.848 -27.631 -99.200 -91.000 TYR 62 0.840 5.941 9.837 -16.463 -99.200 -91.000 TYR 69 0.840 -2.687 10.658 -20.994 -99.200 -91.000 TYR 71 0.840 -8.645 20.524 -25.066 -99.200 -91.000 PHE 82 1.000 -8.881 11.280 -23.473 -99.200 -91.000 PHE 84 1.000 -5.212 2.666 -16.596 -99.200 -91.000 HIS 85 0.900 -3.405 5.352 -20.651 -99.200 -91.000 HIS 90 0.900 -3.069 13.356 -11.346 -99.200 -91.000 PHE 103 1.000 -4.767 4.293 -11.674 -99.200 -91.000 TYR 104 0.840 -14.678 6.152 -7.384 -99.200 -91.000 HIS 116 0.900 -13.386 1.484 -23.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xcbB1 LEU 25 HA -0.01 0.05 0.11 -0.75 4.35 3.75 2xcbB1 ALA 26 H -0.00 0.12 0.06 -0.55 8.40 8.03 2xcbB1 ALA 26 HA 0.00 0.10 0.46 -0.75 4.34 4.15 2xcbB1 ALA 26 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 2xcbB1 MET 27 H -0.00 0.08 -0.10 -0.55 8.47 7.90 2xcbB1 MET 27 HA 0.00 0.16 0.44 -0.75 4.52 4.36 2xcbB1 MET 27 HB2 -0.00 0.03 0.06 -0.04 2.15 2.20 2xcbB1 MET 27 HB3 -0.00 -0.05 0.08 -0.04 2.03 2.02 2xcbB1 MET 27 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.55 2xcbB1 MET 27 HG3 -0.01 -0.03 -0.02 -0.04 2.56 2.47 2xcbB1 MET 27 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 2xcbB1 LEU 28 H -0.00 0.13 -0.26 -0.55 8.37 7.69 2xcbB1 LEU 28 HA -0.00 0.04 0.17 -0.75 4.35 3.80 2xcbB1 LEU 28 HB2 -0.01 0.04 0.04 -0.04 1.64 1.67 2xcbB1 LEU 28 HB3 -0.01 0.04 -0.03 -0.04 1.64 1.59 2xcbB1 LEU 28 HG -0.01 -0.06 0.03 -0.04 1.64 1.56 2xcbB1 LEU 28 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 2xcbB1 LEU 28 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2xcbB1 ARG 29 H 0.00 0.17 -1.09 -0.55 8.46 6.99 2xcbB1 ARG 29 HA 0.01 -0.05 0.45 -0.75 4.34 4.00 2xcbB1 ARG 29 HB2 0.01 0.12 0.07 -0.04 1.90 2.06 2xcbB1 ARG 29 HB3 0.01 -0.09 -0.02 -0.04 1.80 1.66 2xcbB1 ARG 29 HG2 0.01 0.11 0.05 -0.04 1.67 1.80 2xcbB1 ARG 29 HG3 0.01 0.29 0.22 -0.04 1.67 2.15 2xcbB1 ARG 29 HD2 0.01 -0.08 0.02 -0.04 3.22 3.13 2xcbB1 ARG 29 HD3 0.01 -0.05 0.02 -0.04 3.22 3.17 2xcbB1 GLY 30 H 0.02 0.13 0.21 -0.55 8.43 8.25 2xcbB1 GLY 30 HA2 0.02 -0.00 0.32 -0.51 4.01 3.84 2xcbB1 GLY 30 HA3 0.01 0.09 0.35 -0.51 4.01 3.96 2xcbB1 LEU 31 H 0.02 0.13 -0.00 -0.55 8.37 7.97 2xcbB1 LEU 31 HA 0.02 0.09 0.55 -0.75 4.35 4.25 2xcbB1 LEU 31 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 2xcbB1 LEU 31 HB3 0.02 -0.16 0.06 -0.04 1.64 1.51 2xcbB1 LEU 31 HG 0.01 0.28 -0.07 -0.04 1.64 1.81 2xcbB1 LEU 31 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 2xcbB1 LEU 31 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 2xcbB1 SER 32 H 0.02 0.08 0.18 -0.55 8.46 8.20 2xcbB1 SER 32 HA 0.02 0.23 0.47 -0.75 4.49 4.46 2xcbB1 SER 32 HB2 0.02 0.04 0.19 -0.04 3.95 4.16 2xcbB1 SER 32 HB3 0.02 0.17 0.18 -0.04 3.93 4.26 2xcbB1 GLU 33 H 0.03 0.22 0.18 -0.55 8.60 8.49 2xcbB1 GLU 33 HA 0.05 0.00 0.44 -0.75 4.29 4.03 2xcbB1 GLU 33 HB2 0.03 0.00 0.19 -0.04 2.09 2.27 2xcbB1 GLU 33 HB3 0.03 0.00 -0.01 -0.04 1.99 1.98 2xcbB1 GLU 33 HG2 0.05 -0.00 0.07 -0.04 2.34 2.41 2xcbB1 GLU 33 HG3 0.04 0.05 0.08 -0.04 2.34 2.47 2xcbB1 ASP 34 H 0.03 0.14 -0.08 -0.55 8.40 7.94 2xcbB1 ASP 34 HA 0.04 0.00 0.32 -0.75 4.63 4.23 2xcbB1 ASP 34 HB2 0.03 0.00 0.08 -0.04 2.71 2.78 2xcbB1 ASP 34 HB3 0.02 -0.03 0.07 -0.04 2.70 2.72 2xcbB1 THR 35 H 0.03 0.07 -0.33 -0.55 8.28 7.50 2xcbB1 THR 35 HA 0.03 0.12 0.40 -0.75 4.39 4.17 2xcbB1 THR 35 HB 0.02 0.03 0.09 -0.04 4.32 4.42 2xcbB1 THR 35 HG23 0.01 0.04 -0.13 -0.04 1.22 1.10 2xcbB1 LEU 36 H 0.05 0.52 -0.12 -0.55 8.37 8.27 2xcbB1 LEU 36 HA 0.04 0.04 0.41 -0.75 4.35 4.09 2xcbB1 LEU 36 HB2 0.09 0.05 0.13 -0.04 1.64 1.87 2xcbB1 LEU 36 HB3 0.12 -0.02 0.00 -0.04 1.64 1.70 2xcbB1 LEU 36 HG 0.04 0.00 -0.04 -0.04 1.64 1.60 2xcbB1 LEU 36 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 2xcbB1 LEU 36 HD23 0.01 0.00 -0.02 -0.04 0.89 0.85 2xcbB1 GLU 37 H 0.09 0.48 -0.25 -0.55 8.60 8.37 2xcbB1 GLU 37 HA 0.21 0.01 0.36 -0.75 4.29 4.12 2xcbB1 GLU 37 HB2 0.09 0.02 0.09 -0.04 2.09 2.26 2xcbB1 GLU 37 HB3 0.08 0.07 0.14 -0.04 1.99 2.24 2xcbB1 GLU 37 HG2 0.07 0.01 -0.03 -0.04 2.34 2.35 2xcbB1 GLU 37 HG3 0.12 0.00 -0.19 -0.04 2.34 2.23 2xcbB1 GLN 38 H 0.07 0.47 -0.12 -0.55 8.47 8.34 2xcbB1 GLN 38 HA 0.05 0.01 0.49 -0.75 4.36 4.15 2xcbB1 GLN 38 HB2 0.03 0.08 0.14 -0.04 2.15 2.36 2xcbB1 GLN 38 HB3 0.02 -0.03 0.07 -0.04 2.02 2.05 2xcbB1 GLN 38 HG2 0.03 -0.05 0.04 -0.04 2.40 2.38 2xcbB1 GLN 38 HG3 0.04 0.45 0.18 -0.04 2.39 3.02 2xcbB1 GLN 38 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 2xcbB1 GLN 38 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 2xcbB1 LEU 39 H 0.05 0.54 -0.21 -0.55 8.37 8.20 2xcbB1 LEU 39 HA -0.01 0.03 0.43 -0.75 4.35 4.04 2xcbB1 LEU 39 HB2 0.00 0.05 0.06 -0.04 1.64 1.72 2xcbB1 LEU 39 HB3 0.01 0.09 0.16 -0.04 1.64 1.86 2xcbB1 LEU 39 HG -0.06 -0.05 -0.11 -0.04 1.64 1.38 2xcbB1 LEU 39 HD13 -0.04 -0.00 -0.00 -0.04 0.93 0.84 2xcbB1 LEU 39 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.76 2xcbB1 TYR 40 H 0.17 0.73 0.02 -0.55 8.29 8.65 2xcbB1 TYR 40 HA 0.09 -0.03 0.42 -0.75 4.56 4.30 2xcbB1 TYR 40 HB2 0.18 -0.03 0.08 -0.04 3.06 3.26 2xcbB1 TYR 40 HB3 0.15 0.12 0.19 -0.04 2.98 3.39 2xcbB1 TYR 40 HD2 0.25 0.04 -0.05 -0.04 7.15 7.35 2xcbB1 TYR 40 HE2 0.03 0.05 -0.09 -0.04 6.85 6.79 2xcbB1 ALA 41 H 0.08 0.68 -0.15 -0.55 8.40 8.47 2xcbB1 ALA 41 HA -0.25 -0.05 0.34 -0.75 4.34 3.64 2xcbB1 ALA 41 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 2xcbB1 LEU 42 H -0.03 0.56 -0.20 -0.55 8.37 8.16 2xcbB1 LEU 42 HA -0.02 0.02 0.64 -0.75 4.35 4.24 2xcbB1 LEU 42 HB2 -0.02 0.02 0.12 -0.04 1.64 1.72 2xcbB1 LEU 42 HB3 -0.05 0.15 0.18 -0.04 1.64 1.88 2xcbB1 LEU 42 HG -0.04 -0.03 -0.00 -0.04 1.64 1.53 2xcbB1 LEU 42 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 2xcbB1 LEU 42 HD23 -0.08 -0.03 -0.27 -0.04 0.89 0.47 2xcbB1 GLY 43 H -0.14 0.64 -0.01 -0.55 8.43 8.38 2xcbB1 GLY 43 HA2 -0.35 -0.02 0.50 -0.51 4.01 3.62 2xcbB1 GLY 43 HA3 -0.59 0.05 0.30 -0.51 4.01 3.26 2xcbB1 PHE 44 H -0.01 0.59 -0.12 -0.55 8.34 8.25 2xcbB1 PHE 44 HA 0.34 -0.01 0.35 -0.75 4.62 4.54 2xcbB1 PHE 44 HB2 -0.41 0.02 0.08 -0.04 3.15 2.80 2xcbB1 PHE 44 HB3 -0.13 0.13 0.15 -0.04 3.06 3.16 2xcbB1 PHE 44 HD2 0.10 0.02 -0.08 -0.04 7.28 7.27 2xcbB1 PHE 44 HE2 0.11 0.00 -0.04 -0.04 7.38 7.42 2xcbB1 PHE 44 HZ 0.12 0.01 -0.03 -0.04 7.32 7.39 2xcbB1 ASN 45 H 0.13 0.60 -0.16 -0.55 8.53 8.55 2xcbB1 ASN 45 HA 0.10 -0.02 0.28 -0.75 4.76 4.37 2xcbB1 ASN 45 HB2 0.03 0.09 0.26 -0.04 2.88 3.22 2xcbB1 ASN 45 HB3 0.03 -0.04 0.04 -0.04 2.79 2.78 2xcbB1 ASN 45 HD21 0.05 -0.05 -0.01 -0.04 7.03 6.98 2xcbB1 ASN 45 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.71 2xcbB1 GLN 46 H -0.02 0.59 -0.21 -0.55 8.47 8.28 2xcbB1 GLN 46 HA -0.05 0.02 0.43 -0.75 4.36 4.00 2xcbB1 GLN 46 HB2 -0.07 0.06 0.08 -0.04 2.15 2.18 2xcbB1 GLN 46 HB3 -0.06 -0.08 0.06 -0.04 2.02 1.91 2xcbB1 GLN 46 HG2 -0.06 0.27 0.04 -0.04 2.40 2.61 2xcbB1 GLN 46 HG3 -0.07 -0.08 -0.05 -0.04 2.39 2.14 2xcbB1 GLN 46 HE21 -0.06 0.02 -0.01 -0.04 6.97 6.88 2xcbB1 GLN 46 HE22 -0.06 -0.05 -0.01 -0.04 7.69 7.53 2xcbB1 TYR 47 H 0.11 0.59 -0.17 -0.55 8.29 8.27 2xcbB1 TYR 47 HA 0.22 -0.04 0.48 -0.75 4.56 4.47 2xcbB1 TYR 47 HB2 0.25 -0.07 0.06 -0.04 3.06 3.26 2xcbB1 TYR 47 HB3 -0.01 0.11 0.22 -0.04 2.98 3.26 2xcbB1 TYR 47 HD2 -0.04 -0.02 -0.06 -0.04 7.15 6.99 2xcbB1 TYR 47 HE2 -0.23 0.02 -0.14 -0.04 6.85 6.46 2xcbB1 GLN 48 H -0.14 0.73 0.06 -0.55 8.47 8.58 2xcbB1 GLN 48 HA -0.27 -0.01 0.36 -0.75 4.36 3.68 2xcbB1 GLN 48 HB2 -0.07 0.11 0.07 -0.04 2.15 2.22 2xcbB1 GLN 48 HB3 -0.06 -0.03 0.06 -0.04 2.02 1.95 2xcbB1 GLN 48 HG2 -0.73 0.07 0.01 -0.04 2.40 1.71 2xcbB1 GLN 48 HG3 -0.04 -0.04 -0.02 -0.04 2.39 2.24 2xcbB1 GLN 48 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 2xcbB1 GLN 48 HE22 -0.93 -0.03 -0.03 -0.04 7.69 6.66 2xcbB1 ALA 49 H -0.11 0.20 -0.64 -0.55 8.40 7.31 2xcbB1 ALA 49 HA -0.12 0.13 0.76 -0.75 4.34 4.36 2xcbB1 ALA 49 HB3 -0.09 -0.02 0.12 -0.04 1.41 1.37 2xcbB1 GLY 50 H -0.28 0.70 -0.16 -0.55 8.43 8.15 2xcbB1 GLY 50 HA2 -1.03 -0.00 0.33 -0.51 4.01 2.80 2xcbB1 GLY 50 HA3 -0.59 0.12 0.56 -0.51 4.01 3.59 2xcbB1 LYS 51 H -0.27 0.37 -0.28 -0.55 8.42 7.67 2xcbB1 LYS 51 HA -0.28 0.10 0.81 -0.75 4.32 4.20 2xcbB1 LYS 51 HB2 -0.14 0.13 0.14 -0.04 1.87 1.96 2xcbB1 LYS 51 HB3 -0.09 -0.19 0.17 -0.04 1.79 1.64 2xcbB1 LYS 51 HG2 -0.15 0.11 -0.03 -0.04 1.46 1.35 2xcbB1 LYS 51 HG3 -0.10 -0.01 0.03 -0.04 1.46 1.34 2xcbB1 LYS 51 HD2 -0.18 0.08 0.09 -0.04 1.69 1.64 2xcbB1 LYS 51 HD3 -0.12 0.06 0.02 -0.04 1.68 1.60 2xcbB1 LYS 51 HE2 -0.06 0.07 0.02 -0.04 2.99 2.97 2xcbB1 LYS 51 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 2xcbB1 TRP 52 H -0.23 0.46 0.03 -0.55 7.97 7.68 2xcbB1 TRP 52 HA 0.08 0.10 0.20 -0.75 4.62 4.25 2xcbB1 TRP 52 HB2 0.01 0.03 0.03 -0.04 3.23 3.26 2xcbB1 TRP 52 HB3 0.08 0.03 -0.02 -0.04 3.23 3.27 2xcbB1 TRP 52 HD1 0.04 -0.07 -0.09 -0.04 7.22 7.06 2xcbB1 TRP 52 HE1 -0.46 0.09 0.01 -0.04 10.20 9.79 2xcbB1 TRP 52 HE3 -0.00 -0.06 -0.05 -0.04 7.59 7.43 2xcbB1 TRP 52 HZ2 -0.09 -0.00 0.03 -0.04 7.44 7.33 2xcbB1 TRP 52 HZ3 -0.01 0.03 0.06 -0.04 7.13 7.18 2xcbB1 TRP 52 HH2 -0.02 -0.01 0.05 -0.04 7.19 7.18 2xcbB1 ASP 53 H 0.12 0.16 -0.00 -0.55 8.40 8.12 2xcbB1 ASP 53 HA 0.10 0.17 0.75 -0.75 4.63 4.89 2xcbB1 ASP 53 HB2 0.07 0.00 0.09 -0.04 2.71 2.84 2xcbB1 ASP 53 HB3 0.03 0.00 0.05 -0.04 2.70 2.73 2xcbB1 ASP 54 H 0.00 0.13 -0.25 -0.55 8.40 7.73 2xcbB1 ASP 54 HA -0.04 0.08 0.44 -0.75 4.63 4.35 2xcbB1 ASP 54 HB2 -0.05 0.08 0.06 -0.04 2.71 2.77 2xcbB1 ASP 54 HB3 -0.06 0.04 -0.07 -0.04 2.70 2.57 2xcbB1 ALA 55 H 0.01 0.60 -0.11 -0.55 8.40 8.36 2xcbB1 ALA 55 HA -0.30 0.01 0.47 -0.75 4.34 3.76 2xcbB1 ALA 55 HB3 0.09 0.02 -0.01 -0.04 1.41 1.46 2xcbB1 GLN 56 H 0.07 0.60 -0.24 -0.55 8.47 8.36 2xcbB1 GLN 56 HA 0.14 -0.02 0.41 -0.75 4.36 4.14 2xcbB1 GLN 56 HB2 0.09 0.11 0.11 -0.04 2.15 2.41 2xcbB1 GLN 56 HB3 0.04 0.10 0.14 -0.04 2.02 2.26 2xcbB1 GLN 56 HG2 0.02 -0.05 -0.18 -0.04 2.40 2.14 2xcbB1 GLN 56 HG3 0.03 -0.01 0.03 -0.04 2.39 2.40 2xcbB1 GLN 56 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 2xcbB1 GLN 56 HE22 0.03 0.00 -0.00 -0.04 7.69 7.69 2xcbB1 LYS 57 H -0.03 0.47 -0.20 -0.55 8.42 8.10 2xcbB1 LYS 57 HA -0.03 -0.01 0.38 -0.75 4.32 3.91 2xcbB1 LYS 57 HB2 -0.05 0.15 0.19 -0.04 1.87 2.11 2xcbB1 LYS 57 HB3 -0.05 -0.03 0.05 -0.04 1.79 1.72 2xcbB1 LYS 57 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 2xcbB1 LYS 57 HG3 -0.02 0.15 0.10 -0.04 1.46 1.64 2xcbB1 LYS 57 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.56 2xcbB1 LYS 57 HD3 -0.03 -0.00 0.00 -0.04 1.68 1.61 2xcbB1 LYS 57 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2xcbB1 LYS 57 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2xcbB1 ILE 58 H -0.17 0.51 -0.14 -0.55 8.25 7.90 2xcbB1 ILE 58 HA -0.13 0.03 0.31 -0.75 4.18 3.64 2xcbB1 ILE 58 HB -0.49 0.08 0.15 -0.04 1.89 1.59 2xcbB1 ILE 58 HG12 -0.16 0.31 0.06 -0.04 1.49 1.65 2xcbB1 ILE 58 HG13 -0.19 -0.03 -0.08 -0.04 1.21 0.87 2xcbB1 ILE 58 HG23 -0.19 -0.02 -0.11 -0.04 0.93 0.57 2xcbB1 ILE 58 HD13 -0.10 -0.02 -0.05 -0.04 0.88 0.67 2xcbB1 PHE 59 H -0.30 0.74 -0.07 -0.55 8.34 8.15 2xcbB1 PHE 59 HA -0.12 -0.02 0.53 -0.75 4.62 4.25 2xcbB1 PHE 59 HB2 -0.06 0.08 0.10 -0.04 3.15 3.23 2xcbB1 PHE 59 HB3 -0.08 0.00 0.05 -0.04 3.06 2.99 2xcbB1 PHE 59 HD2 0.01 -0.02 -0.20 -0.04 7.28 7.03 2xcbB1 PHE 59 HE2 0.02 0.03 -0.10 -0.04 7.38 7.29 2xcbB1 PHE 59 HZ 0.08 -0.01 -0.37 -0.04 7.32 6.98 2xcbB1 GLN 60 H 0.01 0.72 -0.09 -0.55 8.47 8.56 2xcbB1 GLN 60 HA -0.09 0.00 0.36 -0.75 4.36 3.88 2xcbB1 GLN 60 HB2 -0.03 0.00 0.09 -0.04 2.15 2.17 2xcbB1 GLN 60 HB3 -0.04 0.00 0.14 -0.04 2.02 2.09 2xcbB1 GLN 60 HG2 -0.03 -0.01 -0.05 -0.04 2.40 2.27 2xcbB1 GLN 60 HG3 -0.05 0.01 -0.25 -0.04 2.39 2.06 2xcbB1 GLN 60 HE21 -0.07 -0.00 -0.04 -0.04 6.97 6.82 2xcbB1 GLN 60 HE22 -0.08 -0.03 0.05 -0.04 7.69 7.59 2xcbB1 ALA 61 H -0.06 0.60 -0.14 -0.55 8.40 8.25 2xcbB1 ALA 61 HA -0.06 0.02 0.41 -0.75 4.34 3.96 2xcbB1 ALA 61 HB3 -0.06 0.04 0.11 -0.04 1.41 1.46 2xcbB1 LEU 62 H -0.14 0.59 -0.07 -0.55 8.37 8.21 2xcbB1 LEU 62 HA -0.22 -0.04 0.41 -0.75 4.35 3.74 2xcbB1 LEU 62 HB2 -0.35 0.10 0.19 -0.04 1.64 1.54 2xcbB1 LEU 62 HB3 -1.40 -0.09 0.02 -0.04 1.64 0.14 2xcbB1 LEU 62 HG -0.17 0.10 0.05 -0.04 1.64 1.57 2xcbB1 LEU 62 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2xcbB1 LEU 62 HD23 -0.24 -0.02 0.02 -0.04 0.89 0.61 2xcbB1 CYS 63 H -0.20 0.58 -0.20 -0.55 8.50 8.13 2xcbB1 CYS 63 HA -0.13 -0.06 0.31 -0.75 4.58 3.94 2xcbB1 CYS 63 HB2 -0.25 0.13 0.12 -0.04 2.97 2.93 2xcbB1 CYS 63 HB3 -0.42 -0.04 -0.02 -0.04 2.97 2.45 2xcbB1 MET 64 H -0.07 0.40 -0.28 -0.55 8.47 7.97 2xcbB1 MET 64 HA 0.00 0.03 0.49 -0.75 4.52 4.28 2xcbB1 MET 64 HB2 -0.04 0.13 0.14 -0.04 2.15 2.34 2xcbB1 MET 64 HB3 -0.02 0.03 0.06 -0.04 2.03 2.05 2xcbB1 MET 64 HG2 -0.02 -0.06 -0.03 -0.04 2.63 2.49 2xcbB1 MET 64 HG3 -0.00 0.00 0.02 -0.04 2.56 2.54 2xcbB1 MET 64 HE3 -0.03 0.00 -0.08 -0.04 2.10 1.96 2xcbB1 LEU 65 H -0.02 0.45 0.06 -0.55 8.37 8.30 2xcbB1 LEU 65 HA 0.03 0.06 0.31 -0.75 4.35 4.00 2xcbB1 LEU 65 HB2 -0.02 -0.05 0.03 -0.04 1.64 1.55 2xcbB1 LEU 65 HB3 0.01 -0.08 -0.02 -0.04 1.64 1.50 2xcbB1 LEU 65 HG -0.03 0.16 0.01 -0.04 1.64 1.74 2xcbB1 LEU 65 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.73 2xcbB1 LEU 65 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.67 2xcbB1 ASP 66 H 0.06 0.47 0.03 -0.55 8.40 8.41 2xcbB1 ASP 66 HA 0.13 0.08 0.71 -0.75 4.63 4.80 2xcbB1 ASP 66 HB2 0.12 -0.09 0.09 -0.04 2.71 2.80 2xcbB1 ASP 66 HB3 0.47 0.13 0.01 -0.04 2.70 3.27 2xcbB1 HIS 67 H 0.24 0.01 0.13 -0.55 8.41 8.24 2xcbB1 HIS 67 HA 0.14 0.00 0.67 -0.75 4.63 4.69 2xcbB1 HIS 67 HB2 0.08 0.00 0.14 -0.04 3.26 3.44 2xcbB1 HIS 67 HB3 0.09 0.00 0.03 -0.04 3.20 3.28 2xcbB1 HIS 67 HD2 0.09 0.01 0.03 -0.04 6.97 7.06 2xcbB1 HIS 67 HE1 0.07 0.02 0.04 -0.04 7.75 7.84 2xcbB1 TYR 68 H -0.46 0.12 0.12 -0.55 8.29 7.53 2xcbB1 TYR 68 HA 0.17 0.07 0.29 -0.75 4.56 4.33 2xcbB1 TYR 68 HB2 -0.13 0.07 0.12 -0.04 3.06 3.07 2xcbB1 TYR 68 HB3 -0.21 -0.01 0.10 -0.04 2.98 2.81 2xcbB1 TYR 68 HD2 0.01 0.02 -0.17 -0.04 7.15 6.97 2xcbB1 TYR 68 HE2 -0.26 -0.04 -0.13 -0.04 6.85 6.38 2xcbB1 ASP 69 H -0.64 0.20 0.12 -0.55 8.40 7.53 2xcbB1 ASP 69 HA -0.41 0.13 0.62 -0.75 4.63 4.21 2xcbB1 ASP 69 HB2 -0.66 0.26 -0.14 -0.04 2.71 2.12 2xcbB1 ASP 69 HB3 -2.05 -0.06 0.04 -0.04 2.70 0.60 2xcbB1 ALA 70 H -0.17 0.25 0.10 -0.55 8.40 8.03 2xcbB1 ALA 70 HA 0.24 0.10 0.24 -0.75 4.34 4.16 2xcbB1 ALA 70 HB3 0.08 0.03 0.08 -0.04 1.41 1.56 2xcbB1 ARG 71 H -0.27 0.12 -0.20 -0.55 8.46 7.56 2xcbB1 ARG 71 HA -0.03 0.05 0.16 -0.75 4.34 3.76 2xcbB1 ARG 71 HB2 -0.50 0.01 0.03 -0.04 1.90 1.40 2xcbB1 ARG 71 HB3 -0.26 0.05 -0.00 -0.04 1.80 1.55 2xcbB1 ARG 71 HG2 -0.03 0.04 -0.00 -0.04 1.67 1.64 2xcbB1 ARG 71 HG3 -0.12 -0.06 0.00 -0.04 1.67 1.46 2xcbB1 ARG 71 HD2 -0.22 0.04 -0.02 -0.04 3.22 2.98 2xcbB1 ARG 71 HD3 -0.11 0.04 -0.01 -0.04 3.22 3.10 2xcbB1 TYR 72 H -0.21 0.36 -0.30 -0.55 8.29 7.59 2xcbB1 TYR 72 HA -0.14 0.06 0.43 -0.75 4.56 4.16 2xcbB1 TYR 72 HB2 -0.29 0.09 0.10 -0.04 3.06 2.92 2xcbB1 TYR 72 HB3 -0.28 0.05 -0.05 -0.04 2.98 2.66 2xcbB1 TYR 72 HD2 -0.16 0.01 -0.20 -0.04 7.15 6.76 2xcbB1 TYR 72 HE2 -0.12 0.04 -0.07 -0.04 6.85 6.66 2xcbB1 PHE 73 H 0.23 0.35 -0.02 -0.55 8.34 8.34 2xcbB1 PHE 73 HA 0.04 0.05 0.41 -0.75 4.62 4.37 2xcbB1 PHE 73 HB2 0.19 0.06 0.12 -0.04 3.15 3.48 2xcbB1 PHE 73 HB3 0.15 0.11 0.01 -0.04 3.06 3.28 2xcbB1 PHE 73 HD2 -0.08 0.01 0.03 -0.04 7.28 7.20 2xcbB1 PHE 73 HE2 -0.08 -0.01 -0.02 -0.04 7.38 7.23 2xcbB1 PHE 73 HZ -0.11 0.13 -0.02 -0.04 7.32 7.28 2xcbB1 LEU 74 H 0.31 0.49 -0.07 -0.55 8.37 8.55 2xcbB1 LEU 74 HA 0.34 0.04 0.43 -0.75 4.35 4.40 2xcbB1 LEU 74 HB2 0.03 0.02 0.02 -0.04 1.64 1.66 2xcbB1 LEU 74 HB3 -0.01 0.01 -0.11 -0.04 1.64 1.49 2xcbB1 LEU 74 HG -0.16 0.03 -0.04 -0.04 1.64 1.42 2xcbB1 LEU 74 HD13 -0.16 -0.02 -0.13 -0.04 0.93 0.58 2xcbB1 LEU 74 HD23 -0.20 -0.02 -0.14 -0.04 0.89 0.50 2xcbB1 GLY 75 H -0.19 0.59 -0.22 -0.55 8.43 8.06 2xcbB1 GLY 75 HA2 -0.53 0.01 0.43 -0.51 4.01 3.41 2xcbB1 GLY 75 HA3 -1.31 0.10 0.30 -0.51 4.01 2.58 2xcbB1 LEU 76 H -0.34 0.72 -0.06 -0.55 8.37 8.14 2xcbB1 LEU 76 HA 0.09 -0.01 0.43 -0.75 4.35 4.11 2xcbB1 LEU 76 HB2 -0.02 0.01 0.02 -0.04 1.64 1.61 2xcbB1 LEU 76 HB3 -0.10 0.07 0.13 -0.04 1.64 1.70 2xcbB1 LEU 76 HG -0.06 -0.02 -0.25 -0.04 1.64 1.27 2xcbB1 LEU 76 HD13 0.03 -0.03 0.02 -0.04 0.93 0.91 2xcbB1 LEU 76 HD23 -0.09 -0.00 -0.10 -0.04 0.89 0.65 2xcbB1 GLY 77 H -0.15 0.73 -0.12 -0.55 8.43 8.34 2xcbB1 GLY 77 HA2 -0.41 -0.04 0.56 -0.51 4.01 3.61 2xcbB1 GLY 77 HA3 -0.89 0.08 0.29 -0.51 4.01 2.99 2xcbB1 ALA 78 H -0.12 0.75 -0.15 -0.55 8.40 8.33 2xcbB1 ALA 78 HA -0.07 -0.02 0.46 -0.75 4.34 3.96 2xcbB1 ALA 78 HB3 -0.38 0.02 0.09 -0.04 1.41 1.10 2xcbB1 CYS 79 H -0.17 0.53 -0.13 -0.55 8.50 8.18 2xcbB1 CYS 79 HA -0.04 0.03 0.45 -0.75 4.58 4.27 2xcbB1 CYS 79 HB2 0.06 0.12 0.12 -0.04 2.97 3.22 2xcbB1 CYS 79 HB3 0.12 -0.02 -0.04 -0.04 2.97 2.99 2xcbB1 ARG 80 H -0.12 0.50 -0.24 -0.55 8.46 8.05 2xcbB1 ARG 80 HA -0.11 0.01 0.34 -0.75 4.34 3.83 2xcbB1 ARG 80 HB2 -0.16 0.11 0.19 -0.04 1.90 2.01 2xcbB1 ARG 80 HB3 -0.13 0.03 0.05 -0.04 1.80 1.71 2xcbB1 ARG 80 HG2 -0.06 -0.06 -0.01 -0.04 1.67 1.49 2xcbB1 ARG 80 HG3 -0.05 0.02 -0.00 -0.04 1.67 1.60 2xcbB1 ARG 80 HD2 -0.09 0.09 -0.21 -0.04 3.22 2.97 2xcbB1 ARG 80 HD3 -0.09 -0.12 -0.45 -0.04 3.22 2.52 2xcbB1 GLN 81 H -0.15 0.55 -0.15 -0.55 8.47 8.17 2xcbB1 GLN 81 HA -0.51 -0.05 0.36 -0.75 4.36 3.39 2xcbB1 GLN 81 HB2 -0.05 0.17 0.15 -0.04 2.15 2.38 2xcbB1 GLN 81 HB3 0.03 0.01 -0.05 -0.04 2.02 1.97 2xcbB1 GLN 81 HG2 0.25 -0.08 -0.03 -0.04 2.40 2.50 2xcbB1 GLN 81 HG3 0.21 0.08 -0.03 -0.04 2.39 2.60 2xcbB1 GLN 81 HE21 0.23 -0.01 -0.08 -0.04 6.97 7.07 2xcbB1 GLN 81 HE22 0.47 -0.01 -0.09 -0.04 7.69 8.02 2xcbB1 SER 82 H -0.33 0.50 -0.10 -0.55 8.46 7.98 2xcbB1 SER 82 HA -0.51 0.04 0.48 -0.75 4.49 3.74 2xcbB1 SER 82 HB2 -1.25 0.07 0.12 -0.04 3.95 2.84 2xcbB1 SER 82 HB3 -2.97 -0.03 0.09 -0.04 3.93 0.98 2xcbB1 LEU 83 H -0.27 0.27 -0.59 -0.55 8.37 7.22 2xcbB1 LEU 83 HA -0.00 0.17 0.83 -0.75 4.35 4.59 2xcbB1 LEU 83 HB2 -0.07 -0.00 0.07 -0.04 1.64 1.60 2xcbB1 LEU 83 HB3 0.01 -0.05 0.12 -0.04 1.64 1.68 2xcbB1 LEU 83 HG 0.09 0.10 -0.14 -0.04 1.64 1.65 2xcbB1 LEU 83 HD13 0.08 -0.04 -0.23 -0.04 0.93 0.70 2xcbB1 LEU 83 HD23 0.26 -0.04 -0.04 -0.04 0.89 1.04 2xcbB1 GLY 84 H -0.42 0.47 -0.17 -0.55 8.43 7.75 2xcbB1 GLY 84 HA2 -0.85 0.03 0.32 -0.51 4.01 3.00 2xcbB1 GLY 84 HA3 -0.13 0.07 0.37 -0.51 4.01 3.80 2xcbB1 LEU 85 H -0.32 0.62 -0.21 -0.55 8.37 7.91 2xcbB1 LEU 85 HA -0.07 0.13 0.73 -0.75 4.35 4.38 2xcbB1 LEU 85 HB2 -0.12 -0.06 0.18 -0.04 1.64 1.60 2xcbB1 LEU 85 HB3 -0.06 -0.10 0.11 -0.04 1.64 1.55 2xcbB1 LEU 85 HG -0.09 0.10 -0.24 -0.04 1.64 1.36 2xcbB1 LEU 85 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 2xcbB1 LEU 85 HD23 -0.03 0.03 -0.09 -0.04 0.89 0.76 2xcbB1 TYR 86 H 0.04 0.42 -0.20 -0.55 8.29 8.00 2xcbB1 TYR 86 HA -0.00 0.08 0.23 -0.75 4.56 4.12 2xcbB1 TYR 86 HB2 0.00 0.08 0.02 -0.04 3.06 3.13 2xcbB1 TYR 86 HB3 -0.00 0.10 0.02 -0.04 2.98 3.06 2xcbB1 TYR 86 HD2 0.02 0.01 -0.01 -0.04 7.15 7.13 2xcbB1 TYR 86 HE2 0.01 0.02 0.01 -0.04 6.85 6.85 2xcbB1 GLU 87 H 0.07 0.12 -0.12 -0.55 8.60 8.12 2xcbB1 GLU 87 HA 0.04 0.00 0.40 -0.75 4.29 3.97 2xcbB1 GLU 87 HB2 0.02 0.00 0.05 -0.04 2.09 2.12 2xcbB1 GLU 87 HB3 0.02 0.00 -0.02 -0.04 1.99 1.95 2xcbB1 GLU 87 HG2 0.07 -0.03 0.01 -0.04 2.34 2.34 2xcbB1 GLU 87 HG3 0.04 0.05 0.03 -0.04 2.34 2.43 2xcbB1 GLN 88 H -0.02 0.12 -0.25 -0.55 8.47 7.79 2xcbB1 GLN 88 HA -0.02 0.09 0.46 -0.75 4.36 4.13 2xcbB1 GLN 88 HB2 -0.06 0.09 -0.02 -0.04 2.15 2.12 2xcbB1 GLN 88 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 2xcbB1 GLN 88 HG2 -0.01 -0.01 -0.00 -0.04 2.40 2.33 2xcbB1 GLN 88 HG3 -0.03 -0.06 0.04 -0.04 2.39 2.29 2xcbB1 GLN 88 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.96 2xcbB1 GLN 88 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.64 2xcbB1 ALA 89 H -0.07 0.56 -0.20 -0.55 8.40 8.14 2xcbB1 ALA 89 HA -0.25 0.03 0.56 -0.75 4.34 3.92 2xcbB1 ALA 89 HB3 -0.13 0.01 0.03 -0.04 1.41 1.28 2xcbB1 LEU 90 H 0.00 0.48 -0.25 -0.55 8.37 8.06 2xcbB1 LEU 90 HA 0.13 -0.01 0.46 -0.75 4.35 4.17 2xcbB1 LEU 90 HB2 -0.05 0.05 0.08 -0.04 1.64 1.68 2xcbB1 LEU 90 HB3 -0.01 0.11 0.18 -0.04 1.64 1.87 2xcbB1 LEU 90 HG -0.02 -0.02 -0.28 -0.04 1.64 1.28 2xcbB1 LEU 90 HD13 -0.25 -0.01 0.00 -0.04 0.93 0.63 2xcbB1 LEU 90 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.75 2xcbB1 GLN 91 H -0.01 0.45 -0.21 -0.55 8.47 8.16 2xcbB1 GLN 91 HA 0.03 0.01 0.47 -0.75 4.36 4.11 2xcbB1 GLN 91 HB2 -0.00 0.12 0.15 -0.04 2.15 2.38 2xcbB1 GLN 91 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.96 2xcbB1 GLN 91 HG2 0.02 -0.02 0.02 -0.04 2.40 2.38 2xcbB1 GLN 91 HG3 0.01 0.12 0.06 -0.04 2.39 2.54 2xcbB1 GLN 91 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 2xcbB1 GLN 91 HE22 0.01 0.01 -0.04 -0.04 7.69 7.62 2xcbB1 SER 92 H -0.06 0.49 -0.10 -0.55 8.46 8.24 2xcbB1 SER 92 HA 0.17 0.00 0.42 -0.75 4.49 4.32 2xcbB1 SER 92 HB2 -0.30 0.06 0.10 -0.04 3.95 3.77 2xcbB1 SER 92 HB3 0.09 -0.05 0.05 -0.04 3.93 3.98 2xcbB1 TYR 93 H -0.17 0.76 -0.05 -0.55 8.29 8.28 2xcbB1 TYR 93 HA 0.30 -0.02 0.54 -0.75 4.56 4.62 2xcbB1 TYR 93 HB2 0.08 0.07 0.07 -0.04 3.06 3.25 2xcbB1 TYR 93 HB3 0.24 0.01 0.03 -0.04 2.98 3.21 2xcbB1 TYR 93 HD2 0.26 -0.04 -0.21 -0.04 7.15 7.12 2xcbB1 TYR 93 HE2 0.03 0.02 -0.11 -0.04 6.85 6.75 2xcbB1 SER 94 H 0.09 0.73 -0.17 -0.55 8.46 8.57 2xcbB1 SER 94 HA 0.02 -0.01 0.36 -0.75 4.49 4.10 2xcbB1 SER 94 HB2 0.03 0.00 0.09 -0.04 3.95 4.03 2xcbB1 SER 94 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 2xcbB1 TYR 95 H 0.05 0.64 -0.06 -0.55 8.29 8.38 2xcbB1 TYR 95 HA -0.20 0.06 0.54 -0.75 4.56 4.21 2xcbB1 TYR 95 HB2 -0.10 0.05 0.10 -0.04 3.06 3.06 2xcbB1 TYR 95 HB3 -0.33 0.04 0.11 -0.04 2.98 2.75 2xcbB1 TYR 95 HD2 -0.71 -0.01 -0.10 -0.04 7.15 6.28 2xcbB1 TYR 95 HE2 -0.07 -0.01 -0.02 -0.04 6.85 6.71 2xcbB1 GLY 96 H -0.31 0.58 -0.15 -0.55 8.43 8.00 2xcbB1 GLY 96 HA2 -0.68 -0.04 0.35 -0.51 4.01 3.13 2xcbB1 GLY 96 HA3 -1.72 0.04 0.27 -0.51 4.01 2.09 2xcbB1 ALA 97 H -0.46 0.59 -0.08 -0.55 8.40 7.90 2xcbB1 ALA 97 HA -0.04 0.08 0.37 -0.75 4.34 4.00 2xcbB1 ALA 97 HB3 0.01 0.00 0.01 -0.04 1.41 1.38 2xcbB1 LEU 98 H -0.31 0.45 -0.34 -0.55 8.37 7.63 2xcbB1 LEU 98 HA -0.20 0.01 0.38 -0.75 4.35 3.80 2xcbB1 LEU 98 HB2 -0.22 -0.01 0.11 -0.04 1.64 1.48 2xcbB1 LEU 98 HB3 -0.49 0.15 0.21 -0.04 1.64 1.47 2xcbB1 LEU 98 HG -0.35 0.00 -0.22 -0.04 1.64 1.03 2xcbB1 LEU 98 HD13 -0.14 -0.01 0.04 -0.04 0.93 0.77 2xcbB1 LEU 98 HD23 -0.32 -0.02 -0.01 -0.04 0.89 0.50 2xcbB1 MET 99 H -0.56 0.42 -0.25 -0.55 8.47 7.53 2xcbB1 MET 99 HA -0.45 0.10 0.51 -0.75 4.52 3.92 2xcbB1 MET 99 HB2 -0.98 0.07 0.05 -0.04 2.15 1.25 2xcbB1 MET 99 HB3 -1.31 -0.10 0.07 -0.04 2.03 0.64 2xcbB1 MET 99 HG2 -1.19 0.09 -0.02 -0.04 2.63 1.47 2xcbB1 MET 99 HG3 -0.59 -0.07 -0.01 -0.04 2.56 1.86 2xcbB1 MET 99 HE3 -0.30 -0.00 -0.03 -0.04 2.10 1.72 2xcbB1 ASP 100 H -0.28 0.37 -0.39 -0.55 8.40 7.56 2xcbB1 ASP 100 HA -0.10 0.09 0.78 -0.75 4.63 4.64 2xcbB1 ASP 100 HB2 0.04 -0.00 -0.17 -0.04 2.71 2.53 2xcbB1 ASP 100 HB3 0.20 0.08 0.15 -0.04 2.70 3.09 2xcbB1 ILE 101 H -0.07 0.19 0.00 -0.55 8.25 7.83 2xcbB1 ILE 101 HA -0.01 0.27 0.12 -0.75 4.18 3.80 2xcbB1 ILE 101 HB -0.02 -0.00 0.11 -0.04 1.89 1.93 2xcbB1 ILE 101 HG12 -0.04 -0.08 0.05 -0.04 1.49 1.39 2xcbB1 ILE 101 HG13 -0.01 -0.01 -0.19 -0.04 1.21 0.95 2xcbB1 ILE 101 HG23 -0.08 0.04 0.03 -0.04 0.93 0.88 2xcbB1 ILE 101 HD13 -0.03 0.01 -0.00 -0.04 0.88 0.82 2xcbB1 ASN 102 H 0.02 0.01 -0.30 -0.55 8.53 7.72 2xcbB1 ASN 102 HA 0.02 0.00 0.77 -0.75 4.76 4.79 2xcbB1 ASN 102 HB2 0.02 0.00 0.04 -0.04 2.88 2.90 2xcbB1 ASN 102 HB3 0.03 0.00 0.10 -0.04 2.79 2.87 2xcbB1 ASN 102 HD21 0.00 0.03 -0.03 -0.04 7.03 6.99 2xcbB1 ASN 102 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 2xcbB1 GLU 103 H 0.09 0.46 -0.21 -0.55 8.60 8.40 2xcbB1 GLU 103 HA -0.01 0.16 0.60 -0.75 4.29 4.28 2xcbB1 GLU 103 HB2 0.13 -0.02 0.05 -0.04 2.09 2.21 2xcbB1 GLU 103 HB3 0.32 0.22 0.16 -0.04 1.99 2.65 2xcbB1 GLU 103 HG2 -0.19 0.00 -0.03 -0.04 2.34 2.09 2xcbB1 GLU 103 HG3 -0.35 -0.24 -0.17 -0.04 2.34 1.54 2xcbB1 PRO 104 HA -0.05 0.15 0.26 -0.51 4.44 4.29 2xcbB1 PRO 104 HB2 -0.20 -0.01 0.02 -0.04 2.28 2.05 2xcbB1 PRO 104 HB3 -0.14 0.07 0.12 -0.04 2.02 2.03 2xcbB1 PRO 104 HG2 -0.86 -0.05 0.07 -0.04 2.03 1.14 2xcbB1 PRO 104 HG3 -0.59 0.09 0.03 -0.04 2.03 1.52 2xcbB1 PRO 104 HD2 -0.34 -0.01 0.24 -0.04 3.68 3.53 2xcbB1 PRO 104 HD3 -0.16 0.52 0.28 -0.04 3.65 4.25 2xcbB1 ARG 105 H -0.25 0.11 -0.24 -0.55 8.46 7.52 2xcbB1 ARG 105 HA -0.16 0.08 0.39 -0.75 4.34 3.90 2xcbB1 ARG 105 HB2 -0.29 -0.01 0.00 -0.04 1.90 1.56 2xcbB1 ARG 105 HB3 -0.04 0.01 -0.00 -0.04 1.80 1.73 2xcbB1 ARG 105 HG2 -0.11 0.03 -0.00 -0.04 1.67 1.54 2xcbB1 ARG 105 HG3 -0.20 -0.01 -0.01 -0.04 1.67 1.41 2xcbB1 ARG 105 HD2 0.00 0.00 -0.04 -0.04 3.22 3.15 2xcbB1 ARG 105 HD3 0.03 0.04 -0.02 -0.04 3.22 3.23 2xcbB1 PHE 106 H -0.18 0.29 -0.27 -0.55 8.34 7.63 2xcbB1 PHE 106 HA 0.01 0.01 0.54 -0.75 4.62 4.43 2xcbB1 PHE 106 HB2 0.03 0.19 0.10 -0.04 3.15 3.42 2xcbB1 PHE 106 HB3 0.08 0.08 0.02 -0.04 3.06 3.20 2xcbB1 PHE 106 HD2 0.21 0.10 -0.03 -0.04 7.28 7.51 2xcbB1 PHE 106 HE2 0.21 -0.03 -0.12 -0.04 7.38 7.40 2xcbB1 PHE 106 HZ 0.18 0.02 0.04 -0.04 7.32 7.52 2xcbB1 PRO 107 HA 0.01 0.02 0.53 -0.51 4.44 4.49 2xcbB1 PRO 107 HB2 0.02 0.20 0.04 -0.04 2.28 2.50 2xcbB1 PRO 107 HB3 0.03 0.01 0.09 -0.04 2.02 2.12 2xcbB1 PRO 107 HG2 0.04 0.08 -0.06 -0.04 2.03 2.05 2xcbB1 PRO 107 HG3 0.06 0.08 -0.04 -0.04 2.03 2.09 2xcbB1 PRO 107 HD2 0.11 0.16 0.02 -0.04 3.68 3.93 2xcbB1 PRO 107 HD3 0.18 0.11 0.07 -0.04 3.65 3.97 2xcbB1 PHE 108 H 0.05 0.44 -0.34 -0.55 8.34 7.94 2xcbB1 PHE 108 HA -0.13 0.04 0.31 -0.75 4.62 4.09 2xcbB1 PHE 108 HB2 -0.11 0.05 0.06 -0.04 3.15 3.10 2xcbB1 PHE 108 HB3 -0.34 0.03 0.12 -0.04 3.06 2.83 2xcbB1 PHE 108 HD2 -0.45 0.00 -0.16 -0.04 7.28 6.64 2xcbB1 PHE 108 HE2 -0.07 0.03 -0.21 -0.04 7.38 7.09 2xcbB1 PHE 108 HZ 0.01 0.03 -0.08 -0.04 7.32 7.24 2xcbB1 HIS 109 H -0.18 0.55 -0.04 -0.55 8.41 8.19 2xcbB1 HIS 109 HA -0.21 0.03 0.41 -0.75 4.63 4.11 2xcbB1 HIS 109 HB2 -1.15 0.10 0.11 -0.04 3.26 2.28 2xcbB1 HIS 109 HB3 -0.97 -0.05 -0.01 -0.04 3.20 2.12 2xcbB1 HIS 109 HD2 -0.18 0.03 0.02 -0.04 6.97 6.79 2xcbB1 HIS 109 HE1 0.16 0.02 -0.04 -0.04 7.75 7.85 2xcbB1 ALA 110 H -0.19 0.62 -0.21 -0.55 8.40 8.07 2xcbB1 ALA 110 HA 0.06 -0.02 0.41 -0.75 4.34 4.03 2xcbB1 ALA 110 HB3 0.02 -0.00 0.02 -0.04 1.41 1.41 2xcbB1 ALA 111 H -0.38 0.62 -0.28 -0.55 8.40 7.82 2xcbB1 ALA 111 HA -0.19 -0.03 0.36 -0.75 4.34 3.73 2xcbB1 ALA 111 HB3 -1.50 0.04 0.16 -0.04 1.41 0.07 2xcbB1 GLU 112 H -0.51 0.52 -0.07 -0.55 8.60 7.99 2xcbB1 GLU 112 HA -0.02 0.01 0.43 -0.75 4.29 3.95 2xcbB1 GLU 112 HB2 -0.03 0.19 0.16 -0.04 2.09 2.37 2xcbB1 GLU 112 HB3 0.06 -0.04 -0.03 -0.04 1.99 1.94 2xcbB1 GLU 112 HG2 0.00 -0.02 0.03 -0.04 2.34 2.32 2xcbB1 GLU 112 HG3 -0.50 0.14 0.03 -0.04 2.34 1.96 2xcbB1 CYS 113 H -0.03 0.47 -0.24 -0.55 8.50 8.16 2xcbB1 CYS 113 HA -0.01 0.02 0.55 -0.75 4.58 4.38 2xcbB1 CYS 113 HB2 -0.06 0.13 0.03 -0.04 2.97 3.03 2xcbB1 CYS 113 HB3 0.08 -0.03 -0.04 -0.04 2.97 2.94 2xcbB1 HIS 114 H -0.11 0.57 -0.11 -0.55 8.41 8.21 2xcbB1 HIS 114 HA -0.03 0.01 0.53 -0.75 4.63 4.38 2xcbB1 HIS 114 HB2 -0.15 0.17 0.15 -0.04 3.26 3.39 2xcbB1 HIS 114 HB3 -0.07 0.05 0.04 -0.04 3.20 3.17 2xcbB1 HIS 114 HD2 -0.12 0.00 -0.39 -0.04 6.97 6.42 2xcbB1 HIS 114 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.66 2xcbB1 LEU 115 H -0.02 0.55 -0.22 -0.55 8.37 8.13 2xcbB1 LEU 115 HA 0.01 -0.03 0.24 -0.75 4.35 3.82 2xcbB1 LEU 115 HB2 -0.01 0.19 0.23 -0.04 1.64 2.01 2xcbB1 LEU 115 HB3 -0.02 0.01 0.02 -0.04 1.64 1.61 2xcbB1 LEU 115 HG 0.16 -0.01 -0.03 -0.04 1.64 1.72 2xcbB1 LEU 115 HD13 0.07 0.00 -0.02 -0.04 0.93 0.94 2xcbB1 LEU 115 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.83 2xcbB1 GLN 116 H -0.18 0.42 0.04 -0.55 8.47 8.21 2xcbB1 GLN 116 HA -0.20 0.05 0.46 -0.75 4.36 3.92 2xcbB1 GLN 116 HB2 -0.85 0.02 0.09 -0.04 2.15 1.37 2xcbB1 GLN 116 HB3 -0.86 -0.02 0.09 -0.04 2.02 1.19 2xcbB1 GLN 116 HG2 -0.36 0.22 0.16 -0.04 2.40 2.38 2xcbB1 GLN 116 HG3 -1.20 -0.05 0.04 -0.04 2.39 1.13 2xcbB1 GLN 116 HE21 -0.05 -0.00 0.00 -0.04 6.97 6.88 2xcbB1 GLN 116 HE22 -0.07 0.00 0.01 -0.04 7.69 7.59 2xcbB1 LEU 117 H -0.07 0.31 -0.72 -0.55 8.37 7.34 2xcbB1 LEU 117 HA -0.01 0.06 0.64 -0.75 4.35 4.29 2xcbB1 LEU 117 HB2 0.04 0.14 0.17 -0.04 1.64 1.94 2xcbB1 LEU 117 HB3 0.05 -0.06 0.08 -0.04 1.64 1.67 2xcbB1 LEU 117 HG 0.05 -0.04 0.01 -0.04 1.64 1.62 2xcbB1 LEU 117 HD13 0.08 -0.03 -0.10 -0.04 0.93 0.84 2xcbB1 LEU 117 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.72 2xcbB1 GLY 118 H -0.03 0.62 -0.48 -0.55 8.43 8.00 2xcbB1 GLY 118 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 2xcbB1 GLY 118 HA3 -0.00 -0.02 0.48 -0.51 4.01 3.96 2xcbB1 ASP 119 H 0.02 0.76 -0.17 -0.55 8.40 8.46 2xcbB1 ASP 119 HA -0.01 0.18 0.91 -0.75 4.63 4.95 2xcbB1 ASP 119 HB2 0.04 0.16 -0.04 -0.04 2.71 2.83 2xcbB1 ASP 119 HB3 0.08 -0.02 0.17 -0.04 2.70 2.89 2xcbB1 LEU 120 H -0.02 0.31 -0.03 -0.55 8.37 8.08 2xcbB1 LEU 120 HA -0.01 0.07 0.39 -0.75 4.35 4.04 2xcbB1 LEU 120 HB2 -0.01 0.06 -0.00 -0.04 1.64 1.65 2xcbB1 LEU 120 HB3 0.01 0.07 0.06 -0.04 1.64 1.73 2xcbB1 LEU 120 HG -0.01 -0.00 -0.04 -0.04 1.64 1.55 2xcbB1 LEU 120 HD13 0.00 0.05 0.00 -0.04 0.93 0.94 2xcbB1 LEU 120 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 2xcbB1 ASP 121 H -0.05 0.13 -0.08 -0.55 8.40 7.85 2xcbB1 ASP 121 HA -0.06 0.13 0.43 -0.75 4.63 4.38 2xcbB1 ASP 121 HB2 -0.08 -0.05 0.05 -0.04 2.71 2.58 2xcbB1 ASP 121 HB3 -0.08 0.04 -0.05 -0.04 2.70 2.56 2xcbB1 GLY 122 H -0.21 0.09 -0.34 -0.55 8.43 7.42 2xcbB1 GLY 122 HA2 -0.43 0.04 0.35 -0.51 4.01 3.46 2xcbB1 GLY 122 HA3 -0.99 0.08 0.26 -0.51 4.01 2.84 2xcbB1 ALA 123 H -0.14 0.51 -0.12 -0.55 8.40 8.11 2xcbB1 ALA 123 HA -0.18 -0.04 0.35 -0.75 4.34 3.72 2xcbB1 ALA 123 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 2xcbB1 GLU 124 H -0.04 0.56 -0.28 -0.55 8.60 8.30 2xcbB1 GLU 124 HA 0.14 0.03 0.31 -0.75 4.29 4.01 2xcbB1 GLU 124 HB2 0.02 0.14 0.09 -0.04 2.09 2.30 2xcbB1 GLU 124 HB3 -0.02 0.04 0.15 -0.04 1.99 2.12 2xcbB1 GLU 124 HG2 0.06 -0.08 -0.11 -0.04 2.34 2.17 2xcbB1 GLU 124 HG3 0.06 0.02 -0.00 -0.04 2.34 2.37 2xcbB1 SER 125 H -0.06 0.49 -0.11 -0.55 8.46 8.24 2xcbB1 SER 125 HA 0.01 0.01 0.43 -0.75 4.49 4.19 2xcbB1 SER 125 HB2 -0.10 0.19 0.15 -0.04 3.95 4.15 2xcbB1 SER 125 HB3 -0.04 -0.05 -0.10 -0.04 3.93 3.70 2xcbB1 GLY 126 H -0.10 0.52 -0.18 -0.55 8.43 8.13 2xcbB1 GLY 126 HA2 -0.02 -0.02 0.41 -0.51 4.01 3.87 2xcbB1 GLY 126 HA3 -0.15 0.13 0.32 -0.51 4.01 3.80 2xcbB1 PHE 127 H -0.13 0.64 -0.09 -0.55 8.34 8.20 2xcbB1 PHE 127 HA 0.00 -0.04 0.27 -0.75 4.62 4.09 2xcbB1 PHE 127 HB2 0.00 0.14 0.11 -0.04 3.15 3.36 2xcbB1 PHE 127 HB3 0.01 0.05 0.01 -0.04 3.06 3.09 2xcbB1 PHE 127 HD2 -0.11 -0.02 -0.07 -0.04 7.28 7.04 2xcbB1 PHE 127 HE2 -0.90 -0.01 -0.07 -0.04 7.38 6.36 2xcbB1 PHE 127 HZ -0.35 -0.02 -0.09 -0.04 7.32 6.82 2xcbB1 TYR 128 H 0.26 0.63 -0.14 -0.55 8.29 8.48 2xcbB1 TYR 128 HA 0.07 0.03 0.40 -0.75 4.56 4.30 2xcbB1 TYR 128 HB2 0.04 0.10 0.10 -0.04 3.06 3.26 2xcbB1 TYR 128 HB3 0.02 0.07 0.15 -0.04 2.98 3.17 2xcbB1 TYR 128 HD2 0.02 0.01 -0.19 -0.04 7.15 6.95 2xcbB1 TYR 128 HE2 0.01 0.00 -0.05 -0.04 6.85 6.77 2xcbB1 SER 129 H 0.20 0.75 -0.12 -0.55 8.46 8.74 2xcbB1 SER 129 HA 0.11 0.00 0.51 -0.75 4.49 4.36 2xcbB1 SER 129 HB2 0.07 0.00 0.11 -0.04 3.95 4.08 2xcbB1 SER 129 HB3 0.07 0.00 0.05 -0.04 3.93 4.01 2xcbB1 ALA 130 H 0.08 0.82 -0.16 -0.55 8.40 8.59 2xcbB1 ALA 130 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 2xcbB1 ALA 130 HB3 0.18 -0.01 0.05 -0.04 1.41 1.59 2xcbB1 ARG 131 H 0.05 0.78 -0.14 -0.55 8.46 8.60 2xcbB1 ARG 131 HA -0.01 -0.06 0.36 -0.75 4.34 3.88 2xcbB1 ARG 131 HB2 0.00 -0.06 0.04 -0.04 1.90 1.83 2xcbB1 ARG 131 HB3 -0.14 0.13 0.16 -0.04 1.80 1.91 2xcbB1 ARG 131 HG2 -0.10 -0.02 -0.15 -0.04 1.67 1.36 2xcbB1 ARG 131 HG3 -0.04 0.14 0.17 -0.04 1.67 1.89 2xcbB1 ARG 131 HD2 -0.06 -0.02 0.02 -0.04 3.22 3.11 2xcbB1 ARG 131 HD3 -0.05 -0.05 0.03 -0.04 3.22 3.10 2xcbB1 ALA 132 H -0.13 0.47 -0.18 -0.55 8.40 8.01 2xcbB1 ALA 132 HA -0.10 0.01 0.33 -0.75 4.34 3.82 2xcbB1 ALA 132 HB3 -0.11 0.01 0.09 -0.04 1.41 1.35 2xcbB1 LEU 133 H -0.03 0.53 -0.12 -0.55 8.37 8.20 2xcbB1 LEU 133 HA -0.01 0.05 0.56 -0.75 4.35 4.19 2xcbB1 LEU 133 HB2 -0.03 0.05 0.13 -0.04 1.64 1.75 2xcbB1 LEU 133 HB3 -0.03 0.03 -0.06 -0.04 1.64 1.54 2xcbB1 LEU 133 HG 0.01 0.05 0.03 -0.04 1.64 1.69 2xcbB1 LEU 133 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.67 2xcbB1 LEU 133 HD23 0.01 -0.02 0.04 -0.04 0.89 0.87 2xcbB1 ALA 134 H -0.05 0.55 -0.01 -0.55 8.40 8.34 2xcbB1 ALA 134 HA -0.02 -0.05 0.36 -0.75 4.34 3.88 2xcbB1 ALA 134 HB3 -0.05 0.05 0.12 -0.04 1.41 1.48 2xcbB1 ALA 135 H -0.03 0.50 -0.08 -0.55 8.40 8.24 2xcbB1 ALA 135 HA -0.01 0.02 0.43 -0.75 4.34 4.02 2xcbB1 ALA 135 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 2xcbB1 ALA 136 H -0.01 0.36 -0.45 -0.55 8.40 7.76 2xcbB1 ALA 136 HA 0.00 0.10 0.75 -0.75 4.34 4.44 2xcbB1 ALA 136 HB3 0.00 0.01 0.15 -0.04 1.41 1.53 2xcbB1 GLN 137 H 0.03 0.62 -0.46 -0.55 8.47 8.11 2xcbB1 GLN 137 HA 0.03 0.19 0.97 -0.75 4.36 4.79 2xcbB1 GLN 137 HB2 0.14 0.05 0.11 -0.04 2.15 2.42 2xcbB1 GLN 137 HB3 0.13 -0.21 0.00 -0.04 2.02 1.90 2xcbB1 GLN 137 HG2 0.06 -0.05 -0.01 -0.04 2.40 2.36 2xcbB1 GLN 137 HG3 0.04 0.09 -0.47 -0.04 2.39 2.01 2xcbB1 GLN 137 HE21 0.02 0.57 0.18 -0.04 6.97 7.70 2xcbB1 GLN 137 HE22 0.02 0.02 0.02 -0.04 7.69 7.72 2xcbB1 PRO 138 HA -0.01 0.12 0.27 -0.51 4.44 4.31 2xcbB1 PRO 138 HB2 -0.02 -0.02 0.10 -0.04 2.28 2.29 2xcbB1 PRO 138 HB3 -0.01 0.05 0.10 -0.04 2.02 2.11 2xcbB1 PRO 138 HG2 -0.01 0.03 0.10 -0.04 2.03 2.12 2xcbB1 PRO 138 HG3 -0.00 0.11 0.06 -0.04 2.03 2.15 2xcbB1 PRO 138 HD2 -0.01 -0.00 0.21 -0.04 3.68 3.84 2xcbB1 PRO 138 HD3 0.01 0.30 0.28 -0.04 3.65 4.20 2xcbB1 ALA 139 H -0.06 0.13 -0.10 -0.55 8.40 7.83 2xcbB1 ALA 139 HA -0.09 0.08 0.42 -0.75 4.34 3.99 2xcbB1 ALA 139 HB3 -0.21 0.01 0.06 -0.04 1.41 1.22 2xcbB1 HIS 140 H -0.01 0.34 -0.39 -0.55 8.41 7.81 2xcbB1 HIS 140 HA -0.04 0.08 0.75 -0.75 4.63 4.66 2xcbB1 HIS 140 HB2 -0.03 0.25 0.17 -0.04 3.26 3.61 2xcbB1 HIS 140 HB3 -0.05 -0.13 0.24 -0.04 3.20 3.21 2xcbB1 HIS 140 HD2 -0.02 0.09 -0.00 -0.04 6.97 6.99 2xcbB1 HIS 140 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.61 2xcbB1 GLU 141 H -0.01 0.36 -0.37 -0.55 8.60 8.04 2xcbB1 GLU 141 HA 0.01 0.16 0.24 -0.75 4.29 3.95 2xcbB1 GLU 141 HB2 -0.01 0.25 0.17 -0.04 2.09 2.46 2xcbB1 GLU 141 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.93 2xcbB1 GLU 141 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 2xcbB1 GLU 141 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 2xcbB1 ALA 142 H -0.01 0.14 -0.06 -0.55 8.40 7.92 2xcbB1 ALA 142 HA -0.02 0.09 0.50 -0.75 4.34 4.16 2xcbB1 ALA 142 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 2xcbB1 LEU 143 H -0.01 0.12 -0.28 -0.55 8.37 7.66 2xcbB1 LEU 143 HA -0.13 -0.02 0.24 -0.75 4.35 3.69 2xcbB1 LEU 143 HB2 -0.06 -0.02 0.08 -0.04 1.64 1.59 2xcbB1 LEU 143 HB3 -0.03 0.19 0.09 -0.04 1.64 1.85 2xcbB1 LEU 143 HG -0.19 0.03 -0.27 -0.04 1.64 1.18 2xcbB1 LEU 143 HD13 -0.60 -0.02 -0.01 -0.04 0.93 0.25 2xcbB1 LEU 143 HD23 -0.27 0.00 -0.11 -0.04 0.89 0.47 2xcbB1 ALA 144 H -0.02 0.44 -0.31 -0.55 8.40 7.97 2xcbB1 ALA 144 HA -0.03 -0.01 0.42 -0.75 4.34 3.97 2xcbB1 ALA 144 HB3 -0.02 0.06 0.05 -0.04 1.41 1.45 2xcbB1 ALA 145 H -0.03 0.53 -0.21 -0.55 8.40 8.14 2xcbB1 ALA 145 HA -0.03 0.05 0.90 -0.75 4.34 4.52 2xcbB1 ALA 145 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 2xcbB1 ARG 146 H -0.06 0.29 -0.00 -0.55 8.46 8.14 2xcbB1 ARG 146 HA -0.02 0.08 0.70 -0.75 4.34 4.35 2xcbB1 ARG 146 HB2 -0.11 -0.00 0.11 -0.04 1.90 1.86 2xcbB1 ARG 146 HB3 -0.21 0.03 0.03 -0.04 1.80 1.61 2xcbB1 ARG 146 HG2 0.12 -0.01 -0.01 -0.04 1.67 1.72 2xcbB1 ARG 146 HG3 0.00 0.01 0.08 -0.04 1.67 1.72 2xcbB1 ARG 146 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 2xcbB1 ARG 146 HD3 -0.14 -0.02 -0.01 -0.04 3.22 3.01 2xcbB1 ALA 147 H 0.01 0.50 -0.17 -0.55 8.40 8.20 2xcbB1 ALA 147 HA 0.23 0.01 0.42 -0.75 4.34 4.25 2xcbB1 ALA 147 HB3 0.15 0.09 0.07 -0.04 1.41 1.68 2xcbB1 GLY 148 H -0.01 0.60 0.10 -0.55 8.43 8.58 2xcbB1 GLY 148 HA2 -0.02 0.01 0.43 -0.51 4.01 3.92 2xcbB1 GLY 148 HA3 -0.03 0.08 0.35 -0.51 4.01 3.90 2xcbB1 ALA 149 H -0.05 0.61 -0.24 -0.55 8.40 8.17 2xcbB1 ALA 149 HA -0.05 0.01 0.38 -0.75 4.34 3.93 2xcbB1 ALA 149 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 2xcbB1 MET 150 H -0.18 0.53 -0.15 -0.55 8.47 8.12 2xcbB1 MET 150 HA -0.29 0.01 0.52 -0.75 4.52 4.00 2xcbB1 MET 150 HB2 -0.83 0.12 0.21 -0.04 2.15 1.60 2xcbB1 MET 150 HB3 -1.88 -0.08 0.01 -0.04 2.03 0.04 2xcbB1 MET 150 HG2 -0.17 0.13 0.09 -0.04 2.63 2.64 2xcbB1 MET 150 HG3 -0.42 -0.08 -0.00 -0.04 2.56 2.02 2xcbB1 MET 150 HE3 -0.20 -0.01 0.01 -0.04 2.10 1.86 2xcbB1 LEU 151 H -0.16 0.69 -0.17 -0.55 8.37 8.18 2xcbB1 LEU 151 HA 0.07 -0.03 0.47 -0.75 4.35 4.10 2xcbB1 LEU 151 HB2 0.09 -0.02 -0.04 -0.04 1.64 1.63 2xcbB1 LEU 151 HB3 0.01 0.16 0.16 -0.04 1.64 1.93 2xcbB1 LEU 151 HG 0.08 0.01 -0.21 -0.04 1.64 1.48 2xcbB1 LEU 151 HD13 0.19 -0.03 0.05 -0.04 0.93 1.11 2xcbB1 LEU 151 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.94 2xcbB1 GLU 152 H -0.03 0.47 -0.06 -0.55 8.60 8.42 2xcbB1 GLU 152 HA 0.00 -0.01 0.38 -0.75 4.29 3.91 2xcbB1 GLU 152 HB2 -0.03 0.10 0.08 -0.04 2.09 2.20 2xcbB1 GLU 152 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 2xcbB1 GLU 152 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 2xcbB1 GLU 152 HG3 -0.02 0.27 0.13 -0.04 2.34 2.68 2xcbB1 ALA 153 H -0.06 0.41 -0.24 -0.55 8.40 7.96 2xcbB1 ALA 153 HA -0.02 -0.01 0.48 -0.75 4.34 4.03 2xcbB1 ALA 153 HB3 -0.07 0.05 0.11 -0.04 1.41 1.46 2xcbB1 VAL 154 H -0.01 0.45 -0.13 -0.55 8.24 8.00 2xcbB1 VAL 154 HA 0.03 -0.00 0.32 -0.75 4.13 3.73 2xcbB1 THR 155 H 0.03 0.46 -0.03 -0.55 8.28 8.19 2xcbB1 THR 155 HA 0.01 -0.04 0.25 -0.75 4.39 3.86 2xcbB1 THR 155 HB 0.01 -0.06 0.10 -0.04 4.32 4.33 2xcbB1 THR 155 HG23 0.04 0.04 -0.00 -0.04 1.22 1.26 2xcbB1 ALA 156 H 0.00 0.28 -0.78 -0.55 8.40 7.36 2xcbB1 ALA 156 HA 0.00 0.11 0.67 -0.75 4.34 4.37 2xcbB1 ALA 156 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44