============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 5 1.000 16.316 24.395 51.221 -99.200 -91.000 TRP 9 1.040 11.505 22.180 46.080 -99.200 -91.000 TRP6 9 1.020 13.361 23.605 45.749 -99.200 -91.000 TYR 10 0.840 7.651 22.328 38.544 -99.200 -91.000 TRP 20 1.040 15.499 3.080 37.561 -99.200 -91.000 TRP6 20 1.020 15.623 5.415 37.919 -99.200 -91.000 PHE 21 1.000 20.777 8.548 34.513 -99.200 -91.000 TYR 29 0.840 8.752 12.121 29.060 -99.200 -91.000 PHE 49 1.000 6.390 8.513 38.874 -99.200 -91.000 HIS 70 0.900 24.495 15.769 55.627 -99.200 -91.000 TYR 71 0.840 16.729 15.310 54.583 -99.200 -91.000 TYR 73 0.840 14.253 6.431 48.521 -99.200 -91.000 HIS 77 0.900 10.051 0.188 43.285 -99.200 -91.000 HIS 82 0.900 19.151 4.805 47.058 -99.200 -91.000 TYR 91 0.840 15.347 30.352 51.227 -99.200 -91.000 TYR 94 0.840 20.712 26.393 43.032 -99.200 -91.000 PHE 98 1.000 27.109 12.130 45.994 -99.200 -91.000 PHE 109 1.000 22.503 3.780 43.881 -99.200 -91.000 TYR 115 0.840 14.225 17.265 43.547 -99.200 -91.000 PHE 129 1.000 22.539 17.523 37.514 -99.200 -91.000 PHE 132 1.000 27.684 17.270 43.241 -99.200 -91.000 PHE 145 1.000 21.274 19.696 32.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2czuB1 GLN 35 HA 0.04 -0.02 0.15 -0.75 4.36 3.77 2czuB1 GLN 35 HB2 0.22 -0.02 0.07 -0.04 2.15 2.38 2czuB1 GLN 35 HB3 0.11 0.03 0.05 -0.04 2.02 2.17 2czuB1 GLN 35 HG2 0.10 0.00 -0.01 -0.04 2.40 2.45 2czuB1 GLN 35 HG3 0.19 -0.01 -0.22 -0.04 2.39 2.31 2czuB1 GLN 35 HE21 0.11 0.04 -0.03 -0.04 6.97 7.05 2czuB1 GLN 35 HE22 0.07 0.01 -0.07 -0.04 7.69 7.65 2czuB1 GLN 36 H 0.09 0.27 0.10 -0.55 8.47 8.38 2czuB1 GLN 36 HA 0.20 0.06 0.34 -0.75 4.36 4.21 2czuB1 GLN 36 HB2 0.08 0.00 0.12 -0.04 2.15 2.32 2czuB1 GLN 36 HB3 0.08 -0.00 0.08 -0.04 2.02 2.14 2czuB1 GLN 36 HG2 0.10 -0.00 -0.25 -0.04 2.40 2.21 2czuB1 GLN 36 HG3 0.13 -0.03 -0.03 -0.04 2.39 2.41 2czuB1 GLN 36 HE21 0.30 0.10 0.03 -0.04 6.97 7.36 2czuB1 GLN 36 HE22 0.40 -0.10 -0.06 -0.04 7.69 7.88 2czuB1 ASP 37 H 0.07 0.12 -0.17 -0.55 8.40 7.86 2czuB1 ASP 37 HA 0.06 0.07 0.33 -0.75 4.63 4.33 2czuB1 ASP 37 HB2 -0.00 -0.01 0.00 -0.04 2.71 2.66 2czuB1 ASP 37 HB3 -0.02 0.04 -0.02 -0.04 2.70 2.67 2czuB1 LYS 38 H 0.02 0.35 -0.59 -0.55 8.42 7.64 2czuB1 LYS 38 HA -0.26 0.07 0.47 -0.75 4.32 3.85 2czuB1 LYS 38 HB2 -0.34 0.24 0.08 -0.04 1.87 1.81 2czuB1 LYS 38 HB3 -1.23 -0.08 0.06 -0.04 1.79 0.50 2czuB1 LYS 38 HG2 -0.22 -0.07 -0.02 -0.04 1.46 1.11 2czuB1 LYS 38 HG3 -0.60 -0.03 0.03 -0.04 1.46 0.82 2czuB1 LYS 38 HD2 -0.77 0.00 0.02 -0.04 1.69 0.91 2czuB1 LYS 38 HD3 -0.31 0.03 -0.08 -0.04 1.68 1.28 2czuB1 LYS 38 HE2 -0.19 0.00 -0.02 -0.04 2.99 2.74 2czuB1 LYS 38 HE3 -0.17 -0.02 -0.04 -0.04 2.99 2.73 2czuB1 PHE 39 H 0.34 0.49 -0.26 -0.55 8.34 8.35 2czuB1 PHE 39 HA 0.46 0.19 0.73 -0.75 4.62 5.24 2czuB1 PHE 39 HB2 0.08 0.08 0.02 -0.04 3.15 3.28 2czuB1 PHE 39 HB3 0.11 -0.05 0.04 -0.04 3.06 3.12 2czuB1 PHE 39 HD2 0.08 0.10 -0.06 -0.04 7.28 7.36 2czuB1 PHE 39 HE2 0.10 -0.02 -0.18 -0.04 7.38 7.24 2czuB1 PHE 39 HZ 0.12 0.00 -0.15 -0.04 7.32 7.26 2czuB1 LEU 40 H 0.13 0.20 -0.38 -0.55 8.37 7.77 2czuB1 LEU 40 HA 0.15 0.01 0.36 -0.75 4.35 4.12 2czuB1 LEU 40 HB2 0.03 0.04 0.06 -0.04 1.64 1.74 2czuB1 LEU 40 HB3 0.04 0.03 0.19 -0.04 1.64 1.86 2czuB1 LEU 40 HG 0.08 0.00 0.07 -0.04 1.64 1.74 2czuB1 LEU 40 HD13 0.02 -0.02 0.06 -0.04 0.93 0.94 2czuB1 LEU 40 HD23 0.06 -0.03 -0.26 -0.04 0.89 0.62 2czuB1 GLY 41 H 0.06 0.61 0.37 -0.55 8.43 8.92 2czuB1 GLY 41 HA2 -0.02 -0.05 0.38 -0.51 4.01 3.81 2czuB1 GLY 41 HA3 -0.08 0.21 0.79 -0.51 4.01 4.41 2czuB1 ARG 42 H -0.17 0.11 0.20 -0.55 8.46 8.05 2czuB1 ARG 42 HA -0.08 0.17 0.83 -0.75 4.34 4.51 2czuB1 ARG 42 HB2 -0.11 -0.08 0.09 -0.04 1.90 1.76 2czuB1 ARG 42 HB3 -0.17 -0.02 0.19 -0.04 1.80 1.76 2czuB1 ARG 42 HG2 -0.48 0.16 -0.31 -0.04 1.67 1.00 2czuB1 ARG 42 HG3 -0.25 -0.05 -0.03 -0.04 1.67 1.29 2czuB1 ARG 42 HD2 -0.10 -0.01 0.01 -0.04 3.22 3.08 2czuB1 ARG 42 HD3 -0.14 0.04 -0.11 -0.04 3.22 2.97 2czuB1 TRP 43 H 0.01 0.67 0.45 -0.55 7.97 8.56 2czuB1 TRP 43 HA -0.06 0.26 0.82 -0.75 4.62 4.89 2czuB1 TRP 43 HB2 -0.15 -0.01 -0.03 -0.04 3.23 3.00 2czuB1 TRP 43 HB3 0.10 -0.16 -0.03 -0.04 3.23 3.10 2czuB1 TRP 43 HD1 -0.12 0.09 -0.29 -0.04 7.22 6.86 2czuB1 TRP 43 HE1 0.02 0.63 -0.17 -0.04 10.20 10.63 2czuB1 TRP 43 HE3 0.17 -0.10 -0.52 -0.04 7.59 7.10 2czuB1 TRP 43 HZ2 0.13 -0.01 -0.06 -0.04 7.44 7.46 2czuB1 TRP 43 HZ3 0.14 -0.14 -0.47 -0.04 7.13 6.61 2czuB1 TRP 43 HH2 0.07 -0.07 -0.32 -0.04 7.19 6.83 2czuB1 TYR 44 H 0.54 0.45 0.32 -0.55 8.29 9.04 2czuB1 TYR 44 HA 0.24 0.30 1.09 -0.75 4.56 5.43 2czuB1 TYR 44 HB2 0.17 0.08 -0.04 -0.04 3.06 3.23 2czuB1 TYR 44 HB3 0.14 0.04 -0.11 -0.04 2.98 3.00 2czuB1 TYR 44 HD2 0.10 0.08 -0.40 -0.04 7.15 6.89 2czuB1 TYR 44 HE2 0.04 0.06 -0.10 -0.04 6.85 6.81 2czuB1 SER 45 H 0.26 0.50 0.28 -0.55 8.46 8.95 2czuB1 SER 45 HA -0.27 0.06 0.68 -0.75 4.49 4.20 2czuB1 SER 45 HB2 -0.15 0.03 0.02 -0.04 3.95 3.81 2czuB1 SER 45 HB3 -0.09 -0.02 0.06 -0.04 3.93 3.84 2czuB1 ALA 46 H -0.07 0.61 0.51 -0.55 8.40 8.90 2czuB1 ALA 46 HA 0.06 0.25 0.95 -0.75 4.34 4.84 2czuB1 ALA 46 HB3 0.07 -0.00 -0.04 -0.04 1.41 1.40 2czuB1 GLY 47 H -0.25 0.33 0.34 -0.55 8.43 8.30 2czuB1 GLY 47 HA2 -0.28 0.26 1.04 -0.51 4.01 4.52 2czuB1 GLY 47 HA3 -0.91 -0.04 0.34 -0.51 4.01 2.89 2czuB1 LEU 48 H -0.03 0.66 0.33 -0.55 8.37 8.79 2czuB1 LEU 48 HA 0.11 0.26 0.98 -0.75 4.35 4.95 2czuB1 LEU 48 HB2 0.01 -0.01 -0.21 -0.04 1.64 1.39 2czuB1 LEU 48 HB3 0.13 0.04 0.02 -0.04 1.64 1.79 2czuB1 LEU 48 HG -0.21 -0.01 -0.22 -0.04 1.64 1.16 2czuB1 LEU 48 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 2czuB1 LEU 48 HD23 0.29 -0.01 -0.13 -0.04 0.89 1.00 2czuB1 ALA 49 H -0.04 0.57 0.39 -0.55 8.40 8.78 2czuB1 ALA 49 HA -0.43 0.41 0.98 -0.75 4.34 4.54 2czuB1 ALA 49 HB3 -0.22 -0.04 0.02 -0.04 1.41 1.13 2czuB1 SER 50 H -0.47 0.54 0.35 -0.55 8.46 8.33 2czuB1 SER 50 HA -0.13 0.29 0.69 -0.75 4.49 4.59 2czuB1 SER 50 HB2 -0.27 0.14 0.02 -0.04 3.95 3.80 2czuB1 SER 50 HB3 -0.51 -0.06 -0.09 -0.04 3.93 3.24 2czuB1 ASN 51 H 0.06 0.18 0.35 -0.55 8.53 8.57 2czuB1 ASN 51 HA 0.09 0.23 0.97 -0.75 4.76 5.30 2czuB1 ASN 51 HB2 0.06 0.04 0.22 -0.04 2.88 3.16 2czuB1 ASN 51 HB3 0.04 0.09 0.08 -0.04 2.79 2.96 2czuB1 ASN 51 HD21 0.07 0.00 0.12 -0.04 7.03 7.18 2czuB1 ASN 51 HD22 0.04 0.09 0.08 -0.04 7.74 7.91 2czuB1 SER 52 H 0.08 -0.03 0.09 -0.55 8.46 8.05 2czuB1 SER 52 HA 0.02 0.15 0.36 -0.75 4.49 4.27 2czuB1 SER 52 HB2 -0.40 0.09 0.09 -0.04 3.95 3.70 2czuB1 SER 52 HB3 0.09 -0.03 0.03 -0.04 3.93 3.97 2czuB1 SER 53 H 0.04 0.10 0.16 -0.55 8.46 8.20 2czuB1 SER 53 HA 0.05 0.22 0.59 -0.75 4.49 4.59 2czuB1 SER 53 HB2 0.07 -0.05 0.10 -0.04 3.95 4.02 2czuB1 SER 53 HB3 0.05 0.07 0.02 -0.04 3.93 4.02 2czuB1 TRP 54 H 0.22 0.01 0.02 -0.55 7.97 7.66 2czuB1 TRP 54 HA -0.02 0.16 0.25 -0.75 4.62 4.26 2czuB1 TRP 54 HB2 -0.05 0.03 0.05 -0.04 3.23 3.22 2czuB1 TRP 54 HB3 -0.07 -0.13 0.04 -0.04 3.23 3.03 2czuB1 TRP 54 HD1 0.00 0.02 -0.07 -0.04 7.22 7.13 2czuB1 TRP 54 HE1 0.00 0.04 -0.10 -0.04 10.20 10.10 2czuB1 TRP 54 HE3 0.04 -0.15 -0.15 -0.04 7.59 7.29 2czuB1 TRP 54 HZ2 -0.03 0.04 -0.13 -0.04 7.44 7.29 2czuB1 TRP 54 HZ3 0.06 0.02 -0.15 -0.04 7.13 7.02 2czuB1 TRP 54 HH2 -0.00 0.04 -0.13 -0.04 7.19 7.05 2czuB1 PHE 55 H 0.44 -0.01 -0.31 -0.55 8.34 7.90 2czuB1 PHE 55 HA -0.59 0.08 0.19 -0.75 4.62 3.55 2czuB1 PHE 55 HB2 0.17 -0.05 -0.07 -0.04 3.15 3.16 2czuB1 PHE 55 HB3 0.01 0.01 -0.16 -0.04 3.06 2.88 2czuB1 PHE 55 HD2 -0.09 0.03 -0.15 -0.04 7.28 7.03 2czuB1 PHE 55 HE2 -0.05 0.06 -0.05 -0.04 7.38 7.30 2czuB1 PHE 55 HZ -0.05 0.10 -0.18 -0.04 7.32 7.15 2czuB1 ARG 56 H 0.06 0.22 -0.48 -0.55 8.46 7.71 2czuB1 ARG 56 HA -0.25 0.05 0.35 -0.75 4.34 3.74 2czuB1 ARG 56 HB2 -0.01 0.07 0.11 -0.04 1.90 2.03 2czuB1 ARG 56 HB3 -0.05 -0.04 -0.01 -0.04 1.80 1.65 2czuB1 ARG 56 HG2 0.00 -0.05 0.03 -0.04 1.67 1.61 2czuB1 ARG 56 HG3 0.10 -0.04 -0.03 -0.04 1.67 1.66 2czuB1 ARG 56 HD2 0.06 0.38 -0.01 -0.04 3.22 3.61 2czuB1 ARG 56 HD3 0.02 -0.10 0.02 -0.04 3.22 3.11 2czuB1 GLU 57 H -0.15 0.47 -0.41 -0.55 8.60 7.96 2czuB1 GLU 57 HA -0.15 0.15 0.89 -0.75 4.29 4.43 2czuB1 GLU 57 HB2 -0.07 0.06 0.07 -0.04 2.09 2.12 2czuB1 GLU 57 HB3 -0.07 -0.05 0.19 -0.04 1.99 2.02 2czuB1 GLU 57 HG2 -0.06 0.01 -0.05 -0.04 2.34 2.20 2czuB1 GLU 57 HG3 -0.05 -0.01 -0.14 -0.04 2.34 2.11 2czuB1 LYS 58 H -0.42 0.12 -0.21 -0.55 8.42 7.36 2czuB1 LYS 58 HA -0.27 0.06 0.52 -0.75 4.32 3.87 2czuB1 LYS 58 HB2 -0.48 0.08 -0.24 -0.04 1.87 1.18 2czuB1 LYS 58 HB3 -1.06 0.03 -0.18 -0.04 1.79 0.54 2czuB1 LYS 58 HG2 -0.40 -0.03 -0.05 -0.04 1.46 0.94 2czuB1 LYS 58 HG3 -0.20 0.01 0.06 -0.04 1.46 1.29 2czuB1 LYS 58 HD2 -0.12 -0.02 -0.08 -0.04 1.69 1.43 2czuB1 LYS 58 HD3 -1.15 -0.06 -0.17 -0.04 1.68 0.27 2czuB1 LYS 58 HE2 0.07 0.04 -0.09 -0.04 2.99 2.96 2czuB1 LYS 58 HE3 0.12 0.04 -0.04 -0.04 2.99 3.06 2czuB1 LYS 59 H -0.55 0.34 0.16 -0.55 8.42 7.82 2czuB1 LYS 59 HA -0.49 0.02 0.35 -0.75 4.32 3.44 2czuB1 LYS 59 HB2 -0.66 0.01 -0.02 -0.04 1.87 1.16 2czuB1 LYS 59 HB3 -1.43 0.10 0.06 -0.04 1.79 0.47 2czuB1 LYS 59 HG2 -0.41 -0.09 0.10 -0.04 1.46 1.02 2czuB1 LYS 59 HG3 -0.33 -0.02 -0.10 -0.04 1.46 0.97 2czuB1 LYS 59 HD2 -0.56 -0.04 0.00 -0.04 1.69 1.05 2czuB1 LYS 59 HD3 -0.27 -0.02 0.05 -0.04 1.68 1.39 2czuB1 LYS 59 HE2 -0.78 -0.07 -0.11 -0.04 2.99 1.99 2czuB1 LYS 59 HE3 -0.21 0.29 0.08 -0.04 2.99 3.11 2czuB1 ALA 60 H -0.26 0.07 -0.27 -0.55 8.40 7.39 2czuB1 ALA 60 HA -0.18 0.10 0.39 -0.75 4.34 3.89 2czuB1 ALA 60 HB3 -0.13 -0.00 0.01 -0.04 1.41 1.24 2czuB1 VAL 61 H -0.19 0.27 -0.37 -0.55 8.24 7.40 2czuB1 VAL 61 HA -0.12 0.15 0.76 -0.75 4.13 4.17 2czuB1 VAL 61 HB 0.04 0.00 0.17 -0.04 2.12 2.29 2czuB1 VAL 61 HG13 -0.04 -0.04 -0.07 -0.04 0.97 0.78 2czuB1 VAL 61 HG23 -0.08 0.01 -0.02 -0.04 0.95 0.81 2czuB1 LEU 62 H -0.21 0.33 -0.34 -0.55 8.37 7.61 2czuB1 LEU 62 HA 0.04 0.06 0.69 -0.75 4.35 4.39 2czuB1 LEU 62 HB2 -0.11 0.10 0.08 -0.04 1.64 1.66 2czuB1 LEU 62 HB3 0.00 -0.02 -0.05 -0.04 1.64 1.53 2czuB1 LEU 62 HG -0.29 0.30 -0.12 -0.04 1.64 1.49 2czuB1 LEU 62 HD13 -0.25 -0.04 -0.15 -0.04 0.93 0.45 2czuB1 LEU 62 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.62 2czuB1 TYR 63 H 0.24 0.14 0.20 -0.55 8.29 8.32 2czuB1 TYR 63 HA 0.05 0.24 0.91 -0.75 4.56 5.00 2czuB1 TYR 63 HB2 0.09 -0.10 0.09 -0.04 3.06 3.10 2czuB1 TYR 63 HB3 0.07 0.09 0.16 -0.04 2.98 3.26 2czuB1 TYR 63 HD2 0.05 0.14 -0.12 -0.04 7.15 7.17 2czuB1 TYR 63 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.73 2czuB1 MET 64 H 0.21 0.64 0.11 -0.55 8.47 8.89 2czuB1 MET 64 HA 0.13 0.13 0.49 -0.75 4.52 4.53 2czuB1 MET 64 HB2 0.11 0.13 -0.08 -0.04 2.15 2.27 2czuB1 MET 64 HB3 0.14 -0.08 0.06 -0.04 2.03 2.11 2czuB1 MET 64 HG2 0.23 -0.07 -0.38 -0.04 2.63 2.37 2czuB1 MET 64 HG3 0.19 0.17 -0.04 -0.04 2.56 2.85 2czuB1 MET 64 HE3 0.05 0.04 -0.01 -0.04 2.10 2.14 2czuB1 ALA 65 H 0.17 0.13 0.33 -0.55 8.40 8.48 2czuB1 ALA 65 HA 0.22 0.26 1.05 -0.75 4.34 5.11 2czuB1 ALA 65 HB3 0.17 -0.01 -0.01 -0.04 1.41 1.52 2czuB1 LYS 66 H 0.19 0.53 0.37 -0.55 8.42 8.96 2czuB1 LYS 66 HA 0.03 0.24 0.98 -0.75 4.32 4.81 2czuB1 LYS 66 HB2 0.23 0.02 0.13 -0.04 1.87 2.21 2czuB1 LYS 66 HB3 0.12 0.00 0.34 -0.04 1.79 2.21 2czuB1 LYS 66 HG2 -0.01 -0.07 -0.16 -0.04 1.46 1.18 2czuB1 LYS 66 HG3 -0.22 0.08 0.02 -0.04 1.46 1.30 2czuB1 LYS 66 HD2 0.15 0.12 0.04 -0.04 1.69 1.96 2czuB1 LYS 66 HD3 0.08 -0.05 0.04 -0.04 1.68 1.72 2czuB1 LYS 66 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.84 2czuB1 LYS 66 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.88 2czuB1 THR 67 H 0.02 0.76 0.32 -0.55 8.28 8.83 2czuB1 THR 67 HA 0.05 0.29 1.11 -0.75 4.39 5.09 2czuB1 THR 67 HB 0.08 -0.02 -0.04 -0.04 4.32 4.30 2czuB1 THR 67 HG23 -0.08 -0.01 -0.35 -0.04 1.22 0.74 2czuB1 VAL 68 H 0.02 0.66 0.33 -0.55 8.24 8.69 2czuB1 VAL 68 HA 0.03 0.28 0.91 -0.75 4.13 4.60 2czuB1 VAL 68 HB 0.01 -0.04 0.16 -0.04 2.12 2.20 2czuB1 VAL 68 HG13 0.00 -0.02 -0.17 -0.04 0.97 0.74 2czuB1 VAL 68 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.79 2czuB1 VAL 69 H 0.09 0.83 0.34 -0.55 8.24 8.95 2czuB1 VAL 69 HA -0.02 0.32 1.12 -0.75 4.13 4.80 2czuB1 VAL 69 HB 0.17 0.09 0.15 -0.04 2.12 2.49 2czuB1 VAL 69 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.68 2czuB1 VAL 69 HG23 -0.09 0.00 -0.19 -0.04 0.95 0.63 2czuB1 ALA 70 H -0.02 0.61 0.39 -0.55 8.40 8.83 2czuB1 ALA 70 HA 0.01 0.12 0.77 -0.75 4.34 4.49 2czuB1 ALA 70 HB3 0.00 0.00 -0.01 -0.04 1.41 1.37 2czuB1 PRO 71 HA 0.01 0.20 0.52 -0.51 4.44 4.66 2czuB1 PRO 71 HB2 0.01 -0.00 0.00 -0.04 2.28 2.25 2czuB1 PRO 71 HB3 0.02 0.07 0.09 -0.04 2.02 2.15 2czuB1 PRO 71 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2czuB1 PRO 71 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 2czuB1 PRO 71 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 2czuB1 PRO 71 HD3 0.01 0.12 0.25 -0.04 3.65 4.00 2czuB1 SER 72 H 0.01 0.55 0.01 -0.55 8.46 8.48 2czuB1 SER 72 HA -0.00 0.20 0.64 -0.75 4.49 4.57 2czuB1 SER 72 HB2 0.00 -0.02 -0.09 -0.04 3.95 3.80 2czuB1 SER 72 HB3 -0.02 0.02 -0.60 -0.04 3.93 3.30 2czuB1 THR 73 H 0.01 0.15 0.08 -0.55 8.28 7.97 2czuB1 THR 73 HA 0.01 0.15 0.32 -0.75 4.39 4.11 2czuB1 THR 73 HB 0.01 -0.05 0.09 -0.04 4.32 4.33 2czuB1 THR 73 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15 2czuB1 GLU 74 H 0.02 0.03 -0.11 -0.55 8.60 7.99 2czuB1 GLU 74 HA 0.02 0.20 0.57 -0.75 4.29 4.32 2czuB1 GLU 74 HB2 0.03 -0.08 0.06 -0.04 2.09 2.07 2czuB1 GLU 74 HB3 0.02 0.07 0.17 -0.04 1.99 2.21 2czuB1 GLU 74 HG2 0.02 -0.08 0.02 -0.04 2.34 2.26 2czuB1 GLU 74 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 2czuB1 GLY 75 H 0.03 0.34 -0.61 -0.55 8.43 7.64 2czuB1 GLY 75 HA2 0.03 0.06 0.31 -0.51 4.01 3.90 2czuB1 GLY 75 HA3 0.04 0.17 0.81 -0.51 4.01 4.51 2czuB1 GLY 76 H 0.05 -0.14 -0.22 -0.55 8.43 7.58 2czuB1 GLY 76 HA2 0.23 0.13 0.59 -0.51 4.01 4.46 2czuB1 GLY 76 HA3 0.12 0.19 0.47 -0.51 4.01 4.28 2czuB1 LEU 77 H -0.12 0.65 0.29 -0.55 8.37 8.64 2czuB1 LEU 77 HA -0.06 0.24 1.09 -0.75 4.35 4.86 2czuB1 LEU 77 HB2 -0.42 -0.09 0.01 -0.04 1.64 1.09 2czuB1 LEU 77 HB3 -0.20 0.12 -0.12 -0.04 1.64 1.39 2czuB1 LEU 77 HG -0.18 -0.08 -0.36 -0.04 1.64 0.98 2czuB1 LEU 77 HD13 -0.48 -0.00 -0.16 -0.04 0.93 0.25 2czuB1 LEU 77 HD23 -0.03 0.03 -0.22 -0.04 0.89 0.64 2czuB1 ASN 78 H -0.05 0.92 0.25 -0.55 8.53 9.11 2czuB1 ASN 78 HA -0.05 0.10 0.82 -0.75 4.76 4.87 2czuB1 ASN 78 HB2 -0.02 0.17 -0.03 -0.04 2.88 2.96 2czuB1 ASN 78 HB3 -0.02 -0.01 -0.07 -0.04 2.79 2.64 2czuB1 ASN 78 HD21 0.00 -0.08 -0.03 -0.04 7.03 6.89 2czuB1 ASN 78 HD22 -0.00 0.03 -0.06 -0.04 7.74 7.67 2czuB1 LEU 79 H -0.08 0.76 0.34 -0.55 8.37 8.85 2czuB1 LEU 79 HA -0.08 0.31 0.95 -0.75 4.35 4.77 2czuB1 LEU 79 HB2 -0.15 -0.04 0.13 -0.04 1.64 1.54 2czuB1 LEU 79 HB3 -0.11 -0.01 -0.10 -0.04 1.64 1.37 2czuB1 LEU 79 HG -0.23 0.08 -0.18 -0.04 1.64 1.27 2czuB1 LEU 79 HD13 -0.24 -0.01 -0.48 -0.04 0.93 0.17 2czuB1 LEU 79 HD23 -0.23 -0.02 -0.17 -0.04 0.89 0.43 2czuB1 THR 80 H -0.01 0.72 0.25 -0.55 8.28 8.68 2czuB1 THR 80 HA 0.02 0.23 1.08 -0.75 4.39 4.97 2czuB1 THR 80 HB 0.01 -0.01 0.22 -0.04 4.32 4.51 2czuB1 THR 80 HG23 0.04 -0.00 -0.11 -0.04 1.22 1.10 2czuB1 SER 81 H 0.07 0.66 0.36 -0.55 8.46 9.00 2czuB1 SER 81 HA 0.09 0.42 1.25 -0.75 4.49 5.49 2czuB1 SER 81 HB2 0.04 -0.08 0.03 -0.04 3.95 3.90 2czuB1 SER 81 HB3 0.10 0.04 -0.13 -0.04 3.93 3.89 2czuB1 THR 82 H 0.17 0.69 0.42 -0.55 8.28 9.00 2czuB1 THR 82 HA 0.15 0.29 1.11 -0.75 4.39 5.19 2czuB1 THR 82 HB 0.11 0.01 0.32 -0.04 4.32 4.72 2czuB1 THR 82 HG23 0.04 -0.02 -0.00 -0.04 1.22 1.19 2czuB1 PHE 83 H -0.09 0.65 0.38 -0.55 8.34 8.72 2czuB1 PHE 83 HA 0.07 0.22 0.83 -0.75 4.62 5.00 2czuB1 PHE 83 HB2 0.11 0.08 -0.01 -0.04 3.15 3.29 2czuB1 PHE 83 HB3 0.10 0.02 -0.22 -0.04 3.06 2.92 2czuB1 PHE 83 HD2 0.08 0.06 -0.40 -0.04 7.28 6.98 2czuB1 PHE 83 HE2 0.07 -0.02 -0.22 -0.04 7.38 7.17 2czuB1 PHE 83 HZ 0.06 -0.01 -0.17 -0.04 7.32 7.15 2czuB1 LEU 84 H 0.19 0.28 0.14 -0.55 8.37 8.43 2czuB1 LEU 84 HA -0.08 0.22 0.76 -0.75 4.35 4.49 2czuB1 LEU 84 HB2 -0.13 0.01 -0.00 -0.04 1.64 1.48 2czuB1 LEU 84 HB3 -0.11 0.10 0.17 -0.04 1.64 1.76 2czuB1 LEU 84 HG -0.10 -0.01 -0.25 -0.04 1.64 1.25 2czuB1 LEU 84 HD13 -0.10 -0.01 -0.15 -0.04 0.93 0.62 2czuB1 LEU 84 HD23 -0.70 0.01 -0.03 -0.04 0.89 0.13 2czuB1 ARG 85 H -0.08 0.44 0.26 -0.55 8.46 8.54 2czuB1 ARG 85 HA 0.21 0.21 0.72 -0.75 4.34 4.73 2czuB1 ARG 85 HB2 -0.05 0.00 -0.00 -0.04 1.90 1.82 2czuB1 ARG 85 HB3 -0.02 -0.11 0.13 -0.04 1.80 1.76 2czuB1 ARG 85 HG2 0.08 -0.02 -0.07 -0.04 1.67 1.62 2czuB1 ARG 85 HG3 0.11 0.04 -0.26 -0.04 1.67 1.52 2czuB1 ARG 85 HD2 0.31 0.06 -0.02 -0.04 3.22 3.53 2czuB1 ARG 85 HD3 0.35 -0.03 -0.07 -0.04 3.22 3.43 2czuB1 LYS 86 H 0.00 0.06 -0.00 -0.55 8.42 7.92 2czuB1 LYS 86 HA 0.05 0.21 0.62 -0.75 4.32 4.45 2czuB1 LYS 86 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 2czuB1 LYS 86 HB3 0.03 0.03 0.10 -0.04 1.79 1.91 2czuB1 LYS 86 HG2 0.06 0.18 -0.05 -0.04 1.46 1.61 2czuB1 LYS 86 HG3 0.07 -0.14 -0.59 -0.04 1.46 0.76 2czuB1 LYS 86 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.61 2czuB1 LYS 86 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 2czuB1 LYS 86 HE2 0.06 0.06 -0.04 -0.04 2.99 3.03 2czuB1 LYS 86 HE3 0.08 -0.02 -0.08 -0.04 2.99 2.93 2czuB1 ASN 87 H -0.01 0.23 -0.06 -0.55 8.53 8.14 2czuB1 ASN 87 HA -0.05 0.02 0.27 -0.75 4.76 4.25 2czuB1 ASN 87 HB2 -0.01 0.22 -0.16 -0.04 2.88 2.89 2czuB1 ASN 87 HB3 -0.02 -0.02 0.24 -0.04 2.79 2.96 2czuB1 ASN 87 HD21 -0.00 0.01 -0.00 -0.04 7.03 7.00 2czuB1 ASN 87 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.71 2czuB1 GLN 88 H -0.04 -0.05 -0.26 -0.55 8.47 7.58 2czuB1 GLN 88 HA -0.05 0.18 0.74 -0.75 4.36 4.48 2czuB1 GLN 88 HB2 -0.03 0.16 -0.16 -0.04 2.15 2.08 2czuB1 GLN 88 HB3 -0.05 -0.13 -0.08 -0.04 2.02 1.72 2czuB1 GLN 88 HG2 -0.07 0.13 -0.21 -0.04 2.40 2.21 2czuB1 GLN 88 HG3 -0.04 0.01 0.06 -0.04 2.39 2.37 2czuB1 GLN 88 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 2czuB1 GLN 88 HE22 -0.02 0.00 0.00 -0.04 7.69 7.63 2czuB1 CYS 89 H -0.07 0.17 0.12 -0.55 8.50 8.17 2czuB1 CYS 89 HA -0.13 0.23 0.72 -0.75 4.58 4.65 2czuB1 CYS 89 HB2 -0.05 -0.01 0.17 -0.04 2.97 3.03 2czuB1 CYS 89 HB3 -0.06 0.10 0.02 -0.04 2.97 2.99 2czuB1 GLU 90 H -0.44 0.92 0.49 -0.55 8.60 9.03 2czuB1 GLU 90 HA -0.20 0.17 0.98 -0.75 4.29 4.49 2czuB1 GLU 90 HB2 -1.10 0.04 0.05 -0.04 2.09 1.03 2czuB1 GLU 90 HB3 -0.52 0.02 -0.01 -0.04 1.99 1.43 2czuB1 GLU 90 HG2 -0.13 0.03 -0.00 -0.04 2.34 2.20 2czuB1 GLU 90 HG3 -0.20 -0.06 -0.29 -0.04 2.34 1.75 2czuB1 THR 91 H -0.07 0.22 0.21 -0.55 8.28 8.10 2czuB1 THR 91 HA 0.14 0.49 1.17 -0.75 4.39 5.44 2czuB1 THR 91 HB 0.02 -0.07 0.09 -0.04 4.32 4.31 2czuB1 THR 91 HG23 0.06 -0.01 -0.20 -0.04 1.22 1.03 2czuB1 LYS 92 H 0.27 0.65 0.37 -0.55 8.42 9.16 2czuB1 LYS 92 HA 0.13 0.16 0.94 -0.75 4.32 4.80 2czuB1 LYS 92 HB2 0.37 -0.01 -0.14 -0.04 1.87 2.06 2czuB1 LYS 92 HB3 0.12 -0.01 -0.02 -0.04 1.79 1.84 2czuB1 LYS 92 HG2 0.05 0.07 -0.11 -0.04 1.46 1.43 2czuB1 LYS 92 HG3 0.12 0.00 0.11 -0.04 1.46 1.65 2czuB1 LYS 92 HD2 0.08 -0.01 -0.06 -0.04 1.69 1.66 2czuB1 LYS 92 HD3 -0.07 -0.01 -0.10 -0.04 1.68 1.45 2czuB1 LYS 92 HE2 0.06 0.05 -0.01 -0.04 2.99 3.05 2czuB1 LYS 92 HE3 0.15 0.00 0.01 -0.04 2.99 3.11 2czuB1 ILE 93 H 0.06 0.20 0.19 -0.55 8.25 8.16 2czuB1 ILE 93 HA 0.01 0.38 1.18 -0.75 4.18 4.99 2czuB1 ILE 93 HB 0.03 -0.04 0.13 -0.04 1.89 1.97 2czuB1 ILE 93 HG12 0.02 0.05 -0.07 -0.04 1.49 1.46 2czuB1 ILE 93 HG13 0.04 -0.07 -0.30 -0.04 1.21 0.84 2czuB1 ILE 93 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.69 2czuB1 ILE 93 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.80 2czuB1 MET 94 H -0.05 0.80 0.38 -0.55 8.47 9.06 2czuB1 MET 94 HA 0.02 0.15 0.95 -0.75 4.52 4.89 2czuB1 MET 94 HB2 -0.21 0.00 0.07 -0.04 2.15 1.97 2czuB1 MET 94 HB3 -0.39 0.00 -0.04 -0.04 2.03 1.57 2czuB1 MET 94 HG2 -0.15 0.03 -0.10 -0.04 2.63 2.37 2czuB1 MET 94 HG3 -0.11 -0.04 -0.31 -0.04 2.56 2.06 2czuB1 MET 94 HE3 -0.97 -0.00 -0.12 -0.04 2.10 0.96 2czuB1 VAL 95 H 0.08 0.20 0.18 -0.55 8.24 8.15 2czuB1 VAL 95 HA -0.03 0.31 1.13 -0.75 4.13 4.79 2czuB1 VAL 95 HB 0.05 -0.02 0.19 -0.04 2.12 2.30 2czuB1 VAL 95 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.69 2czuB1 VAL 95 HG23 0.01 0.00 -0.10 -0.04 0.95 0.83 2czuB1 LEU 96 H -0.11 0.87 0.28 -0.55 8.37 8.86 2czuB1 LEU 96 HA 0.02 0.21 0.78 -0.75 4.35 4.60 2czuB1 LEU 96 HB2 -0.47 -0.09 0.19 -0.04 1.64 1.23 2czuB1 LEU 96 HB3 -0.43 0.01 -0.06 -0.04 1.64 1.12 2czuB1 LEU 96 HG -0.27 0.02 -0.17 -0.04 1.64 1.18 2czuB1 LEU 96 HD13 -0.46 0.00 -0.17 -0.04 0.93 0.26 2czuB1 LEU 96 HD23 -0.13 0.01 -0.21 -0.04 0.89 0.52 2czuB1 GLN 97 H 0.10 0.65 0.33 -0.55 8.47 9.01 2czuB1 GLN 97 HA 0.09 -0.01 0.63 -0.75 4.36 4.31 2czuB1 GLN 97 HB2 0.06 0.07 0.19 -0.04 2.15 2.44 2czuB1 GLN 97 HB3 0.07 0.10 0.01 -0.04 2.02 2.15 2czuB1 GLN 97 HG2 0.03 0.02 0.03 -0.04 2.40 2.43 2czuB1 GLN 97 HG3 0.05 -0.00 0.08 -0.04 2.39 2.47 2czuB1 GLN 97 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 2czuB1 GLN 97 HE22 0.03 -0.07 0.00 -0.04 7.69 7.61 2czuB1 PRO 98 HA 0.02 0.15 0.45 -0.51 4.44 4.55 2czuB1 PRO 98 HB2 0.02 -0.02 -0.01 -0.04 2.28 2.23 2czuB1 PRO 98 HB3 0.01 0.06 0.02 -0.04 2.02 2.07 2czuB1 PRO 98 HG2 0.05 0.27 -0.13 -0.04 2.03 2.17 2czuB1 PRO 98 HG3 0.11 0.06 -0.35 -0.04 2.03 1.80 2czuB1 PRO 98 HD2 0.06 0.13 0.13 -0.04 3.68 3.95 2czuB1 PRO 98 HD3 0.08 -0.06 0.20 -0.04 3.65 3.83 2czuB1 ALA 99 H -0.12 0.55 0.25 -0.55 8.40 8.54 2czuB1 ALA 99 HA 0.00 0.21 0.92 -0.75 4.34 4.71 2czuB1 ALA 99 HB3 0.02 -0.02 -0.22 -0.04 1.41 1.15 2czuB1 GLY 100 H -0.03 0.13 -0.18 -0.55 8.43 7.80 2czuB1 GLY 100 HA2 -0.03 -0.00 0.30 -0.51 4.01 3.77 2czuB1 GLY 100 HA3 -0.05 0.12 0.39 -0.51 4.01 3.96 2czuB1 ALA 101 H -0.07 0.15 -0.37 -0.55 8.40 7.56 2czuB1 ALA 101 HA -0.05 0.12 0.56 -0.75 4.34 4.21 2czuB1 ALA 101 HB3 -0.18 0.04 -0.09 -0.04 1.41 1.14 2czuB1 PRO 102 HA -0.08 -0.04 0.45 -0.51 4.44 4.26 2czuB1 PRO 102 HB2 0.01 0.05 0.10 -0.04 2.28 2.40 2czuB1 PRO 102 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2czuB1 PRO 102 HG2 0.00 0.06 0.10 -0.04 2.03 2.14 2czuB1 PRO 102 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 2czuB1 PRO 102 HD2 -0.00 0.13 0.19 -0.04 3.68 3.96 2czuB1 PRO 102 HD3 -0.02 0.14 0.20 -0.04 3.65 3.92 2czuB1 GLY 103 H -0.26 0.10 0.19 -0.55 8.43 7.92 2czuB1 GLY 103 HA2 -0.20 -0.02 0.30 -0.51 4.01 3.58 2czuB1 GLY 103 HA3 -0.21 0.16 0.62 -0.51 4.01 4.06 2czuB1 HIS 104 H -0.36 0.38 0.01 -0.55 8.41 7.90 2czuB1 HIS 104 HA -0.15 0.36 1.11 -0.75 4.63 5.20 2czuB1 HIS 104 HB2 -0.17 -0.02 0.07 -0.04 3.26 3.11 2czuB1 HIS 104 HB3 -0.09 0.03 0.02 -0.04 3.20 3.12 2czuB1 HIS 104 HD2 -0.11 0.18 -0.54 -0.04 6.97 6.46 2czuB1 HIS 104 HE1 -0.00 -0.03 -0.06 -0.04 7.75 7.61 2czuB1 TYR 105 H 0.07 0.78 0.37 -0.55 8.29 8.95 2czuB1 TYR 105 HA 0.03 0.22 0.91 -0.75 4.56 4.96 2czuB1 TYR 105 HB2 -0.01 -0.07 -0.13 -0.04 3.06 2.81 2czuB1 TYR 105 HB3 0.01 -0.03 -0.11 -0.04 2.98 2.81 2czuB1 TYR 105 HD2 -0.05 0.04 -0.46 -0.04 7.15 6.64 2czuB1 TYR 105 HE2 -0.10 0.03 -0.17 -0.04 6.85 6.56 2czuB1 THR 106 H 0.17 0.59 0.31 -0.55 8.28 8.80 2czuB1 THR 106 HA 0.11 0.35 1.13 -0.75 4.39 5.22 2czuB1 THR 106 HB 0.04 -0.03 0.08 -0.04 4.32 4.36 2czuB1 THR 106 HG23 0.04 0.00 -0.11 -0.04 1.22 1.12 2czuB1 TYR 107 H 0.10 0.52 0.35 -0.55 8.29 8.71 2czuB1 TYR 107 HA -0.05 0.22 1.02 -0.75 4.56 5.00 2czuB1 TYR 107 HB2 -0.06 0.04 -0.11 -0.04 3.06 2.89 2czuB1 TYR 107 HB3 -0.07 -0.04 -0.01 -0.04 2.98 2.82 2czuB1 TYR 107 HD2 -0.25 0.00 -0.04 -0.04 7.15 6.83 2czuB1 TYR 107 HE2 -0.24 -0.06 -0.03 -0.04 6.85 6.47 2czuB1 SER 108 H -0.23 0.20 0.22 -0.55 8.46 8.10 2czuB1 SER 108 HA -0.38 0.11 0.79 -0.75 4.49 4.26 2czuB1 SER 108 HB2 -0.14 0.02 0.06 -0.04 3.95 3.85 2czuB1 SER 108 HB3 -0.15 -0.00 0.20 -0.04 3.93 3.93 2czuB1 SER 109 H -0.36 0.68 0.27 -0.55 8.46 8.51 2czuB1 SER 109 HA -0.37 0.22 0.97 -0.75 4.49 4.56 2czuB1 SER 109 HB2 -0.57 0.06 -0.06 -0.04 3.95 3.34 2czuB1 SER 109 HB3 -0.15 0.13 0.23 -0.04 3.93 4.10 2czuB1 PRO 110 HA -0.04 0.08 0.35 -0.51 4.44 4.32 2czuB1 PRO 110 HB2 -0.00 -0.00 0.05 -0.04 2.28 2.29 2czuB1 PRO 110 HB3 -0.04 0.06 0.06 -0.04 2.02 2.06 2czuB1 PRO 110 HG2 0.00 0.06 0.05 -0.04 2.03 2.11 2czuB1 PRO 110 HG3 -0.05 0.02 0.01 -0.04 2.03 1.98 2czuB1 PRO 110 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 2czuB1 PRO 110 HD3 -0.16 0.24 -0.44 -0.04 3.65 3.24 2czuB1 HIS 111 H 0.31 0.05 -0.30 -0.55 8.41 7.92 2czuB1 HIS 111 HA -0.02 0.10 0.35 -0.75 4.63 4.30 2czuB1 HIS 111 HB2 -0.10 -0.19 0.12 -0.04 3.26 3.05 2czuB1 HIS 111 HB3 -0.05 0.07 0.00 -0.04 3.20 3.18 2czuB1 HIS 111 HD2 -0.04 -0.08 0.03 -0.04 6.97 6.84 2czuB1 HIS 111 HE1 0.05 0.02 -0.02 -0.04 7.75 7.76 2czuB1 SER 112 H 0.03 0.01 -0.02 -0.55 8.46 7.94 2czuB1 SER 112 HA 0.02 0.02 0.32 -0.75 4.49 4.09 2czuB1 SER 112 HB2 -0.08 -0.06 0.07 -0.04 3.95 3.84 2czuB1 SER 112 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 2czuB1 GLY 113 H 0.00 0.58 -0.38 -0.55 8.43 8.08 2czuB1 GLY 113 HA2 -0.01 -0.00 0.24 -0.51 4.01 3.72 2czuB1 GLY 113 HA3 0.01 0.13 0.70 -0.51 4.01 4.34 2czuB1 SER 114 H -0.01 0.26 0.12 -0.55 8.46 8.29 2czuB1 SER 114 HA 0.04 0.17 0.58 -0.75 4.49 4.52 2czuB1 SER 114 HB2 0.17 0.00 0.01 -0.04 3.95 4.09 2czuB1 SER 114 HB3 0.12 0.16 -0.23 -0.04 3.93 3.94 2czuB1 ILE 115 H 0.05 0.22 0.19 -0.55 8.25 8.15 2czuB1 ILE 115 HA -0.12 0.20 0.99 -0.75 4.18 4.49 2czuB1 ILE 115 HB 0.00 0.01 0.08 -0.04 1.89 1.94 2czuB1 ILE 115 HG12 -0.04 -0.06 -0.17 -0.04 1.49 1.18 2czuB1 ILE 115 HG13 -0.03 0.04 -0.04 -0.04 1.21 1.14 2czuB1 ILE 115 HG23 -0.00 0.00 -0.11 -0.04 0.93 0.77 2czuB1 ILE 115 HD13 -0.10 -0.01 -0.07 -0.04 0.88 0.66 2czuB1 HIS 116 H 0.02 0.46 0.38 -0.55 8.41 8.72 2czuB1 HIS 116 HA -0.10 0.32 1.05 -0.75 4.63 5.14 2czuB1 HIS 116 HB2 0.16 -0.05 0.00 -0.04 3.26 3.33 2czuB1 HIS 116 HB3 0.00 -0.01 -0.09 -0.04 3.20 3.06 2czuB1 HIS 116 HD2 0.24 0.01 -0.18 -0.04 6.97 6.99 2czuB1 HIS 116 HE1 0.18 -0.05 -0.21 -0.04 7.75 7.62 2czuB1 SER 117 H -0.03 0.57 0.35 -0.55 8.46 8.81 2czuB1 SER 117 HA 0.07 0.23 1.08 -0.75 4.49 5.12 2czuB1 SER 117 HB2 0.00 -0.02 0.27 -0.04 3.95 4.16 2czuB1 SER 117 HB3 0.06 0.05 0.07 -0.04 3.93 4.08 2czuB1 VAL 118 H 0.12 0.66 0.27 -0.55 8.24 8.74 2czuB1 VAL 118 HA 0.04 0.36 1.09 -0.75 4.13 4.86 2czuB1 VAL 118 HB 0.17 -0.08 -0.03 -0.04 2.12 2.14 2czuB1 VAL 118 HG13 0.05 0.00 -0.23 -0.04 0.97 0.75 2czuB1 VAL 118 HG23 0.09 -0.02 -0.23 -0.04 0.95 0.75 2czuB1 SER 119 H 0.08 0.58 0.47 -0.55 8.46 9.05 2czuB1 SER 119 HA -0.24 0.41 1.09 -0.75 4.49 4.99 2czuB1 SER 119 HB2 -0.22 0.06 0.02 -0.04 3.95 3.77 2czuB1 SER 119 HB3 0.02 0.00 -0.09 -0.04 3.93 3.82 2czuB1 VAL 120 H -0.26 0.46 0.24 -0.55 8.24 8.13 2czuB1 VAL 120 HA -0.08 0.10 0.81 -0.75 4.13 4.20 2czuB1 VAL 120 HB -0.19 0.03 0.19 -0.04 2.12 2.11 2czuB1 VAL 120 HG13 -0.17 -0.02 -0.25 -0.04 0.97 0.50 2czuB1 VAL 120 HG23 -0.20 0.01 -0.06 -0.04 0.95 0.67 2czuB1 VAL 121 H -0.08 0.54 0.35 -0.55 8.24 8.50 2czuB1 VAL 121 HA -0.09 0.05 0.45 -0.75 4.13 3.79 2czuB1 VAL 121 HB -0.38 -0.01 0.11 -0.04 2.12 1.80 2czuB1 VAL 121 HG13 -0.48 -0.02 -0.11 -0.04 0.97 0.32 2czuB1 VAL 121 HG23 -0.34 0.00 -0.07 -0.04 0.95 0.50 2czuB1 GLU 122 H -0.05 0.35 0.21 -0.55 8.60 8.57 2czuB1 GLU 122 HA 0.02 0.16 0.62 -0.75 4.29 4.34 2czuB1 GLU 122 HB2 -0.00 0.10 -0.28 -0.04 2.09 1.87 2czuB1 GLU 122 HB3 0.11 -0.08 -0.05 -0.04 1.99 1.93 2czuB1 GLU 122 HG2 0.21 -0.05 -0.09 -0.04 2.34 2.37 2czuB1 GLU 122 HG3 0.08 0.06 0.08 -0.04 2.34 2.52 2czuB1 ALA 123 H 0.03 0.28 0.16 -0.55 8.40 8.33 2czuB1 ALA 123 HA -0.33 0.06 0.48 -0.75 4.34 3.80 2czuB1 ALA 123 HB3 0.16 0.05 -0.01 -0.04 1.41 1.57 2czuB1 ASN 124 H -0.56 0.72 0.29 -0.55 8.53 8.44 2czuB1 ASN 124 HA -0.28 0.16 0.82 -0.75 4.76 4.71 2czuB1 ASN 124 HB2 -0.30 0.08 0.03 -0.04 2.88 2.65 2czuB1 ASN 124 HB3 -0.43 -0.13 0.29 -0.04 2.79 2.48 2czuB1 ASN 124 HD21 -0.13 0.04 0.00 -0.04 7.03 6.90 2czuB1 ASN 124 HD22 -0.07 0.03 0.01 -0.04 7.74 7.67 2czuB1 TYR 125 H -0.52 0.21 0.06 -0.55 8.29 7.49 2czuB1 TYR 125 HA -0.00 0.11 0.22 -0.75 4.56 4.13 2czuB1 TYR 125 HB2 -0.47 0.41 0.04 -0.04 3.06 3.01 2czuB1 TYR 125 HB3 -1.52 -0.04 -0.08 -0.04 2.98 1.31 2czuB1 TYR 125 HD2 -0.27 0.06 -0.12 -0.04 7.15 6.78 2czuB1 TYR 125 HE2 -0.07 0.00 0.00 -0.04 6.85 6.74 2czuB1 ASP 126 H -0.34 -0.06 -0.51 -0.55 8.40 6.94 2czuB1 ASP 126 HA -0.12 0.29 0.85 -0.75 4.63 4.89 2czuB1 ASP 126 HB2 -0.17 -0.08 0.01 -0.04 2.71 2.44 2czuB1 ASP 126 HB3 -0.08 0.01 0.12 -0.04 2.70 2.71 2czuB1 GLU 127 H -0.05 0.61 0.06 -0.55 8.60 8.67 2czuB1 GLU 127 HA 0.05 0.19 1.09 -0.75 4.29 4.87 2czuB1 GLU 127 HB2 0.11 -0.06 0.13 -0.04 2.09 2.23 2czuB1 GLU 127 HB3 0.25 -0.04 0.04 -0.04 1.99 2.20 2czuB1 GLU 127 HG2 0.03 0.14 -0.06 -0.04 2.34 2.40 2czuB1 GLU 127 HG3 -0.02 -0.10 -0.40 -0.04 2.34 1.78 2czuB1 TYR 128 H -0.04 0.38 0.40 -0.55 8.29 8.48 2czuB1 TYR 128 HA 0.67 0.21 0.70 -0.75 4.56 5.39 2czuB1 TYR 128 HB2 0.19 0.15 0.19 -0.04 3.06 3.55 2czuB1 TYR 128 HB3 0.19 0.02 -0.24 -0.04 2.98 2.91 2czuB1 TYR 128 HD2 0.10 0.02 -0.26 -0.04 7.15 6.97 2czuB1 TYR 128 HE2 0.05 0.02 -0.20 -0.04 6.85 6.68 2czuB1 ALA 129 H 0.34 0.59 0.28 -0.55 8.40 9.07 2czuB1 ALA 129 HA 0.07 0.11 0.91 -0.75 4.34 4.67 2czuB1 ALA 129 HB3 -0.34 0.01 -0.07 -0.04 1.41 0.96 2czuB1 LEU 130 H 0.13 0.82 0.39 -0.55 8.37 9.16 2czuB1 LEU 130 HA 0.12 0.23 1.05 -0.75 4.35 5.00 2czuB1 LEU 130 HB2 0.15 -0.04 0.07 -0.04 1.64 1.77 2czuB1 LEU 130 HB3 -0.03 -0.15 0.30 -0.04 1.64 1.72 2czuB1 LEU 130 HG -0.29 0.03 -0.13 -0.04 1.64 1.21 2czuB1 LEU 130 HD13 0.35 0.03 -0.05 -0.04 0.93 1.22 2czuB1 LEU 130 HD23 -0.24 -0.01 -0.09 -0.04 0.89 0.51 2czuB1 LEU 131 H 0.10 0.80 0.43 -0.55 8.37 9.16 2czuB1 LEU 131 HA 0.04 0.24 1.21 -0.75 4.35 5.08 2czuB1 LEU 131 HB2 0.09 -0.07 0.08 -0.04 1.64 1.70 2czuB1 LEU 131 HB3 0.06 0.03 0.01 -0.04 1.64 1.70 2czuB1 LEU 131 HG 0.13 0.02 -0.16 -0.04 1.64 1.59 2czuB1 LEU 131 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.77 2czuB1 LEU 131 HD23 -0.09 0.00 -0.27 -0.04 0.89 0.50 2czuB1 PHE 132 H 0.18 0.66 0.45 -0.55 8.34 9.07 2czuB1 PHE 132 HA 0.19 0.22 1.11 -0.75 4.62 5.39 2czuB1 PHE 132 HB2 0.36 -0.01 -0.02 -0.04 3.15 3.43 2czuB1 PHE 132 HB3 0.12 -0.02 0.16 -0.04 3.06 3.27 2czuB1 PHE 132 HD2 0.13 -0.01 -0.08 -0.04 7.28 7.27 2czuB1 PHE 132 HE2 -0.05 -0.01 -0.08 -0.04 7.38 7.19 2czuB1 PHE 132 HZ -0.06 -0.00 -0.04 -0.04 7.32 7.18 2czuB1 SER 133 H -0.50 0.74 0.40 -0.55 8.46 8.55 2czuB1 SER 133 HA -0.21 0.37 1.06 -0.75 4.49 4.95 2czuB1 SER 133 HB2 -0.01 -0.02 -0.13 -0.04 3.95 3.75 2czuB1 SER 133 HB3 -0.08 0.02 0.10 -0.04 3.93 3.93 2czuB1 ARG 134 H -0.27 0.43 0.34 -0.55 8.46 8.40 2czuB1 ARG 134 HA -0.55 0.25 1.19 -0.75 4.34 4.48 2czuB1 ARG 134 HB2 -0.17 0.05 0.11 -0.04 1.90 1.84 2czuB1 ARG 134 HB3 -0.21 0.01 0.02 -0.04 1.80 1.58 2czuB1 ARG 134 HG2 -0.09 0.09 0.29 -0.04 1.67 1.92 2czuB1 ARG 134 HG3 -0.05 -0.03 0.04 -0.04 1.67 1.58 2czuB1 ARG 134 HD2 0.20 -0.00 -0.02 -0.04 3.22 3.36 2czuB1 ARG 134 HD3 0.46 0.00 -0.05 -0.04 3.22 3.59 2czuB1 GLY 135 H -1.00 0.79 0.46 -0.55 8.43 8.13 2czuB1 GLY 135 HA2 -0.39 0.25 0.94 -0.51 4.01 4.30 2czuB1 GLY 135 HA3 -1.18 -0.02 0.37 -0.51 4.01 2.67 2czuB1 THR 136 H -0.13 0.26 0.11 -0.55 8.28 7.97 2czuB1 THR 136 HA -0.05 0.20 0.67 -0.75 4.39 4.46 2czuB1 THR 136 HB -0.09 0.12 -0.05 -0.04 4.32 4.26 2czuB1 THR 136 HG23 -0.06 0.00 -0.05 -0.04 1.22 1.08 2czuB1 LYS 137 H 0.08 0.51 0.22 -0.55 8.42 8.67 2czuB1 LYS 137 HA 0.04 0.10 0.53 -0.75 4.32 4.24 2czuB1 LYS 137 HB2 0.08 0.04 0.20 -0.04 1.87 2.15 2czuB1 LYS 137 HB3 0.04 -0.00 0.01 -0.04 1.79 1.80 2czuB1 LYS 137 HG2 0.05 0.08 0.12 -0.04 1.46 1.67 2czuB1 LYS 137 HG3 0.09 -0.06 -0.00 -0.04 1.46 1.45 2czuB1 LYS 137 HD2 0.05 0.14 0.03 -0.04 1.69 1.87 2czuB1 LYS 137 HD3 0.07 -0.08 0.02 -0.04 1.68 1.65 2czuB1 LYS 137 HE2 0.04 -0.03 0.00 -0.04 2.99 2.97 2czuB1 LYS 137 HE3 0.03 0.03 0.03 -0.04 2.99 3.04 2czuB1 GLY 138 H 0.02 0.09 -0.37 -0.55 8.43 7.61 2czuB1 GLY 138 HA2 0.01 0.11 0.23 -0.51 4.01 3.85 2czuB1 GLY 138 HA3 0.01 0.15 0.41 -0.51 4.01 4.07 2czuB1 PRO 139 HA 0.00 0.02 0.46 -0.51 4.44 4.40 2czuB1 PRO 139 HB2 0.00 0.04 0.21 -0.04 2.28 2.50 2czuB1 PRO 139 HB3 0.00 0.05 0.11 -0.04 2.02 2.13 2czuB1 PRO 139 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 2czuB1 PRO 139 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2czuB1 PRO 139 HD2 0.01 0.14 0.16 -0.04 3.68 3.95 2czuB1 PRO 139 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 2czuB1 GLY 140 H 0.00 0.17 0.35 -0.55 8.43 8.41 2czuB1 GLY 140 HA2 0.01 0.01 0.39 -0.51 4.01 3.91 2czuB1 GLY 140 HA3 0.01 0.23 0.87 -0.51 4.01 4.61 2czuB1 GLN 141 H 0.02 0.61 -0.10 -0.55 8.47 8.45 2czuB1 GLN 141 HA 0.05 0.24 0.75 -0.75 4.36 4.64 2czuB1 GLN 141 HB2 0.03 -0.09 0.02 -0.04 2.15 2.08 2czuB1 GLN 141 HB3 0.06 -0.06 0.18 -0.04 2.02 2.16 2czuB1 GLN 141 HG2 0.03 0.06 -0.11 -0.04 2.40 2.34 2czuB1 GLN 141 HG3 0.02 0.02 -0.32 -0.04 2.39 2.08 2czuB1 GLN 141 HE21 0.02 0.08 -0.15 -0.04 6.97 6.89 2czuB1 GLN 141 HE22 0.02 -0.07 -0.41 -0.04 7.69 7.19 2czuB1 ASP 142 H 0.02 0.14 -0.40 -0.55 8.40 7.61 2czuB1 ASP 142 HA -0.05 0.12 0.87 -0.75 4.63 4.82 2czuB1 ASP 142 HB2 -0.01 0.03 0.01 -0.04 2.71 2.70 2czuB1 ASP 142 HB3 -0.06 0.10 0.13 -0.04 2.70 2.83 2czuB1 PHE 143 H -0.29 0.51 0.28 -0.55 8.34 8.28 2czuB1 PHE 143 HA -0.03 0.21 0.92 -0.75 4.62 4.96 2czuB1 PHE 143 HB2 -0.03 -0.11 0.04 -0.04 3.15 3.01 2czuB1 PHE 143 HB3 -0.03 0.05 -0.17 -0.04 3.06 2.86 2czuB1 PHE 143 HD2 -0.11 0.07 -0.30 -0.04 7.28 6.90 2czuB1 PHE 143 HE2 -0.26 0.03 -0.19 -0.04 7.38 6.92 2czuB1 PHE 143 HZ -1.76 0.03 -0.19 -0.04 7.32 5.35 2czuB1 ARG 144 H 0.14 0.12 0.25 -0.55 8.46 8.42 2czuB1 ARG 144 HA -0.27 0.31 1.19 -0.75 4.34 4.81 2czuB1 ARG 144 HB2 0.03 -0.01 0.07 -0.04 1.90 1.96 2czuB1 ARG 144 HB3 0.04 0.06 0.07 -0.04 1.80 1.93 2czuB1 ARG 144 HG2 0.02 0.02 -0.07 -0.04 1.67 1.60 2czuB1 ARG 144 HG3 0.00 -0.11 -0.26 -0.04 1.67 1.26 2czuB1 ARG 144 HD2 0.05 0.12 0.01 -0.04 3.22 3.36 2czuB1 ARG 144 HD3 0.21 0.02 0.00 -0.04 3.22 3.41 2czuB1 MET 145 H -0.34 0.77 0.41 -0.55 8.47 8.76 2czuB1 MET 145 HA -0.06 0.31 1.08 -0.75 4.52 5.09 2czuB1 MET 145 HB2 0.08 -0.10 -0.11 -0.04 2.15 1.97 2czuB1 MET 145 HB3 0.04 -0.07 0.04 -0.04 2.03 2.00 2czuB1 MET 145 HG2 0.01 -0.04 -0.39 -0.04 2.63 2.16 2czuB1 MET 145 HG3 -0.08 0.26 0.06 -0.04 2.56 2.76 2czuB1 MET 145 HE3 0.07 -0.01 -0.15 -0.04 2.10 1.96 2czuB1 ALA 146 H -0.03 0.50 0.31 -0.55 8.40 8.64 2czuB1 ALA 146 HA 0.29 0.30 1.06 -0.75 4.34 5.23 2czuB1 ALA 146 HB3 0.11 -0.01 0.03 -0.04 1.41 1.51 2czuB1 THR 147 H 0.22 0.67 0.36 -0.55 8.28 8.98 2czuB1 THR 147 HA 0.05 0.31 1.12 -0.75 4.39 5.12 2czuB1 THR 147 HB -0.01 -0.08 0.05 -0.04 4.32 4.24 2czuB1 THR 147 HG23 -0.41 0.01 -0.06 -0.04 1.22 0.72 2czuB1 LEU 148 H -0.35 0.73 0.35 -0.55 8.37 8.56 2czuB1 LEU 148 HA -0.02 0.26 1.21 -0.75 4.35 5.04 2czuB1 LEU 148 HB2 -0.60 -0.01 -0.02 -0.04 1.64 0.96 2czuB1 LEU 148 HB3 -0.74 -0.09 0.21 -0.04 1.64 0.98 2czuB1 LEU 148 HG -0.04 0.04 -0.29 -0.04 1.64 1.31 2czuB1 LEU 148 HD13 0.06 0.01 -0.04 -0.04 0.93 0.91 2czuB1 LEU 148 HD23 -0.09 -0.02 -0.15 -0.04 0.89 0.59 2czuB1 TYR 149 H 0.13 0.69 0.40 -0.55 8.29 8.96 2czuB1 TYR 149 HA 0.12 0.24 0.96 -0.75 4.56 5.13 2czuB1 TYR 149 HB2 -0.29 0.00 0.14 -0.04 3.06 2.87 2czuB1 TYR 149 HB3 -0.03 0.04 -0.06 -0.04 2.98 2.89 2czuB1 TYR 149 HD2 -0.05 0.02 -0.26 -0.04 7.15 6.82 2czuB1 TYR 149 HE2 -0.07 -0.02 -0.17 -0.04 6.85 6.54 2czuB1 SER 150 H 0.55 0.55 0.41 -0.55 8.46 9.42 2czuB1 SER 150 HA 0.54 0.22 1.08 -0.75 4.49 5.57 2czuB1 SER 150 HB2 0.23 -0.11 -0.10 -0.04 3.95 3.93 2czuB1 SER 150 HB3 0.27 0.15 0.12 -0.04 3.93 4.43 2czuB1 ARG 151 H 0.19 0.54 0.23 -0.55 8.46 8.86 2czuB1 ARG 151 HA -0.28 0.20 0.56 -0.75 4.34 4.07 2czuB1 ARG 151 HB2 -0.08 -0.00 0.09 -0.04 1.90 1.86 2czuB1 ARG 151 HB3 -0.20 -0.03 0.07 -0.04 1.80 1.60 2czuB1 ARG 151 HG2 -0.73 -0.14 -0.36 -0.04 1.67 0.40 2czuB1 ARG 151 HG3 -0.39 -0.04 -0.38 -0.04 1.67 0.82 2czuB1 ARG 151 HD2 -0.64 -0.07 0.08 -0.04 3.22 2.55 2czuB1 ARG 151 HD3 -1.59 0.11 0.02 -0.04 3.22 1.71 2czuB1 THR 152 H 0.16 0.08 -0.11 -0.55 8.28 7.86 2czuB1 THR 152 HA 0.11 0.24 0.92 -0.75 4.39 4.90 2czuB1 THR 152 HB -0.00 -0.14 0.13 -0.04 4.32 4.27 2czuB1 THR 152 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 2czuB1 GLN 153 H -0.19 0.13 0.11 -0.55 8.47 7.98 2czuB1 GLN 153 HA -0.24 0.17 0.45 -0.75 4.36 3.98 2czuB1 GLN 153 HB2 -0.21 -0.05 0.04 -0.04 2.15 1.88 2czuB1 GLN 153 HB3 -0.22 0.03 0.05 -0.04 2.02 1.84 2czuB1 GLN 153 HG2 -1.31 0.04 -0.10 -0.04 2.40 0.99 2czuB1 GLN 153 HG3 -0.92 -0.04 -0.03 -0.04 2.39 1.36 2czuB1 GLN 153 HE21 -0.09 0.57 -0.12 -0.04 6.97 7.29 2czuB1 GLN 153 HE22 -0.17 -0.10 -0.06 -0.04 7.69 7.31 2czuB1 THR 154 H -0.04 -0.02 -0.21 -0.55 8.28 7.46 2czuB1 THR 154 HA -0.03 0.17 0.71 -0.75 4.39 4.49 2czuB1 THR 154 HB -0.01 -0.04 -0.01 -0.04 4.32 4.22 2czuB1 THR 154 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.06 2czuB1 LEU 155 H -0.03 0.22 0.11 -0.55 8.37 8.12 2czuB1 LEU 155 HA 0.00 0.16 0.90 -0.75 4.35 4.66 2czuB1 LEU 155 HB2 -0.01 0.12 -0.10 -0.04 1.64 1.61 2czuB1 LEU 155 HB3 -0.11 -0.05 -0.04 -0.04 1.64 1.40 2czuB1 LEU 155 HG -0.04 -0.10 -0.15 -0.04 1.64 1.32 2czuB1 LEU 155 HD13 0.06 0.03 -0.10 -0.04 0.93 0.88 2czuB1 LEU 155 HD23 0.03 0.01 -0.17 -0.04 0.89 0.73 2czuB1 LYS 156 H -0.02 0.19 0.10 -0.55 8.42 8.14 2czuB1 LYS 156 HA -0.04 0.15 0.61 -0.75 4.32 4.28 2czuB1 LYS 156 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.94 2czuB1 LYS 156 HB3 -0.02 -0.07 0.06 -0.04 1.79 1.72 2czuB1 LYS 156 HG2 -0.01 0.05 0.00 -0.04 1.46 1.45 2czuB1 LYS 156 HG3 0.00 0.05 -0.02 -0.04 1.46 1.45 2czuB1 LYS 156 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2czuB1 LYS 156 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2czuB1 LYS 156 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2czuB1 LYS 156 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2czuB1 ASP 157 H -0.06 0.24 0.20 -0.55 8.40 8.23 2czuB1 ASP 157 HA -0.13 0.11 0.36 -0.75 4.63 4.22 2czuB1 ASP 157 HB2 -0.04 -0.02 0.13 -0.04 2.71 2.74 2czuB1 ASP 157 HB3 -0.05 0.04 0.02 -0.04 2.70 2.67 2czuB1 GLU 158 H -0.03 0.12 -0.24 -0.55 8.60 7.89 2czuB1 GLU 158 HA -0.01 0.09 0.40 -0.75 4.29 4.02 2czuB1 GLU 158 HB2 -0.01 0.06 -0.01 -0.04 2.09 2.08 2czuB1 GLU 158 HB3 -0.01 0.05 0.07 -0.04 1.99 2.06 2czuB1 GLU 158 HG2 -0.02 -0.20 -0.04 -0.04 2.34 2.03 2czuB1 GLU 158 HG3 -0.02 0.07 -0.07 -0.04 2.34 2.28 2czuB1 LEU 159 H -0.05 0.46 -0.36 -0.55 8.37 7.87 2czuB1 LEU 159 HA -0.12 0.06 0.47 -0.75 4.35 4.01 2czuB1 LEU 159 HB2 -0.07 -0.11 0.11 -0.04 1.64 1.53 2czuB1 LEU 159 HB3 -0.06 0.09 -0.01 -0.04 1.64 1.61 2czuB1 LEU 159 HG -0.15 0.02 -0.06 -0.04 1.64 1.41 2czuB1 LEU 159 HD13 -0.70 -0.01 -0.03 -0.04 0.93 0.14 2czuB1 LEU 159 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 2czuB1 LYS 160 H -0.08 0.31 -0.13 -0.55 8.42 7.96 2czuB1 LYS 160 HA 0.18 0.07 0.38 -0.75 4.32 4.20 2czuB1 LYS 160 HB2 -0.21 0.09 0.15 -0.04 1.87 1.86 2czuB1 LYS 160 HB3 -0.49 -0.00 -0.03 -0.04 1.79 1.22 2czuB1 LYS 160 HG2 -1.21 0.03 -0.07 -0.04 1.46 0.17 2czuB1 LYS 160 HG3 -0.36 -0.00 -0.24 -0.04 1.46 0.81 2czuB1 LYS 160 HD2 -0.38 -0.06 -0.04 -0.04 1.69 1.17 2czuB1 LYS 160 HD3 -1.03 0.01 -0.03 -0.04 1.68 0.59 2czuB1 LYS 160 HE2 -0.58 0.05 -0.03 -0.04 2.99 2.39 2czuB1 LYS 160 HE3 -0.29 0.06 -0.07 -0.04 2.99 2.65 2czuB1 GLU 161 H 0.02 0.58 -0.17 -0.55 8.60 8.48 2czuB1 GLU 161 HA 0.11 0.03 0.38 -0.75 4.29 4.05 2czuB1 GLU 161 HB2 0.02 0.08 0.11 -0.04 2.09 2.27 2czuB1 GLU 161 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.96 2czuB1 GLU 161 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 2czuB1 GLU 161 HG3 0.01 0.09 0.02 -0.04 2.34 2.41 2czuB1 LYS 162 H 0.06 0.39 -0.26 -0.55 8.42 8.05 2czuB1 LYS 162 HA 0.07 0.02 0.37 -0.75 4.32 4.04 2czuB1 LYS 162 HB2 -0.00 0.06 0.13 -0.04 1.87 2.01 2czuB1 LYS 162 HB3 0.01 0.11 0.12 -0.04 1.79 1.98 2czuB1 LYS 162 HG2 0.06 -0.02 -0.20 -0.04 1.46 1.26 2czuB1 LYS 162 HG3 0.03 -0.01 -0.00 -0.04 1.46 1.44 2czuB1 LYS 162 HD2 -0.17 0.01 -0.07 -0.04 1.69 1.42 2czuB1 LYS 162 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.54 2czuB1 LYS 162 HE2 -0.11 0.03 -0.03 -0.04 2.99 2.84 2czuB1 LYS 162 HE3 -0.14 -0.03 -0.08 -0.04 2.99 2.70 2czuB1 PHE 163 H 0.29 0.46 -0.31 -0.55 8.34 8.24 2czuB1 PHE 163 HA 0.15 0.01 0.31 -0.75 4.62 4.33 2czuB1 PHE 163 HB2 0.15 0.05 0.05 -0.04 3.15 3.37 2czuB1 PHE 163 HB3 0.29 0.13 0.08 -0.04 3.06 3.51 2czuB1 PHE 163 HD2 -0.10 0.01 -0.16 -0.04 7.28 6.99 2czuB1 PHE 163 HE2 -0.12 -0.00 -0.42 -0.04 7.38 6.79 2czuB1 PHE 163 HZ -0.09 0.13 -0.42 -0.04 7.32 6.90 2czuB1 THR 164 H 0.30 0.61 -0.10 -0.55 8.28 8.54 2czuB1 THR 164 HA -0.08 0.02 0.34 -0.75 4.39 3.91 2czuB1 THR 164 HB 0.13 0.05 0.09 -0.04 4.32 4.55 2czuB1 THR 164 HG23 0.05 -0.02 -0.10 -0.04 1.22 1.11 2czuB1 THR 165 H 0.08 0.67 -0.23 -0.55 8.28 8.26 2czuB1 THR 165 HA 0.01 -0.01 0.40 -0.75 4.39 4.03 2czuB1 THR 165 HB 0.08 0.11 0.17 -0.04 4.32 4.63 2czuB1 THR 165 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.08 2czuB1 PHE 166 H 0.16 0.72 -0.03 -0.55 8.34 8.64 2czuB1 PHE 166 HA -0.06 0.01 0.36 -0.75 4.62 4.18 2czuB1 PHE 166 HB2 -0.00 -0.02 0.06 -0.04 3.15 3.15 2czuB1 PHE 166 HB3 -0.06 0.07 0.08 -0.04 3.06 3.12 2czuB1 PHE 166 HD2 -0.05 0.00 -0.10 -0.04 7.28 7.09 2czuB1 PHE 166 HE2 0.02 0.01 -0.08 -0.04 7.38 7.29 2czuB1 PHE 166 HZ -0.27 -0.02 -0.09 -0.04 7.32 6.91 2czuB1 SER 167 H -0.17 0.63 -0.30 -0.55 8.46 8.07 2czuB1 SER 167 HA -0.38 -0.01 0.31 -0.75 4.49 3.66 2czuB1 SER 167 HB2 -0.29 0.10 0.07 -0.04 3.95 3.80 2czuB1 SER 167 HB3 -0.28 -0.07 -0.12 -0.04 3.93 3.42 2czuB1 LYS 168 H -0.13 0.59 -0.14 -0.55 8.42 8.19 2czuB1 LYS 168 HA -0.10 0.23 0.60 -0.75 4.32 4.29 2czuB1 LYS 168 HB2 -0.05 0.09 0.18 -0.04 1.87 2.05 2czuB1 LYS 168 HB3 -0.05 -0.10 0.06 -0.04 1.79 1.66 2czuB1 LYS 168 HG2 -0.04 0.05 0.08 -0.04 1.46 1.51 2czuB1 LYS 168 HG3 -0.06 0.18 0.07 -0.04 1.46 1.61 2czuB1 LYS 168 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.56 2czuB1 LYS 168 HD3 -0.02 -0.05 -0.00 -0.04 1.68 1.57 2czuB1 LYS 168 HE2 -0.01 -0.11 0.01 -0.04 2.99 2.84 2czuB1 LYS 168 HE3 0.00 0.01 -0.05 -0.04 2.99 2.92 2czuB1 ALA 169 H -0.15 0.60 -0.17 -0.55 8.40 8.13 2czuB1 ALA 169 HA -0.10 -0.02 0.37 -0.75 4.34 3.85 2czuB1 ALA 169 HB3 -0.12 0.01 0.10 -0.04 1.41 1.37 2czuB1 GLN 170 H -0.24 0.22 -1.13 -0.55 8.47 6.78 2czuB1 GLN 170 HA -0.20 0.14 0.82 -0.75 4.36 4.37 2czuB1 GLN 170 HB2 -0.30 0.14 0.02 -0.04 2.15 1.97 2czuB1 GLN 170 HB3 -0.10 -0.11 0.09 -0.04 2.02 1.86 2czuB1 GLN 170 HG2 -0.95 0.20 -0.19 -0.04 2.40 1.42 2czuB1 GLN 170 HG3 -0.76 -0.11 -0.09 -0.04 2.39 1.39 2czuB1 GLN 170 HE21 -0.33 -0.05 -0.05 -0.04 6.97 6.50 2czuB1 GLN 170 HE22 -0.48 -0.00 -0.16 -0.04 7.69 7.01 2czuB1 GLY 171 H -0.11 0.61 -0.09 -0.55 8.43 8.30 2czuB1 GLY 171 HA2 -0.05 -0.00 0.30 -0.51 4.01 3.75 2czuB1 GLY 171 HA3 -0.04 0.04 0.51 -0.51 4.01 4.01 2czuB1 LEU 172 H -0.10 0.34 0.09 -0.55 8.37 8.16 2czuB1 LEU 172 HA -0.03 0.12 0.87 -0.75 4.35 4.55 2czuB1 LEU 172 HB2 -0.13 0.05 -0.20 -0.04 1.64 1.32 2czuB1 LEU 172 HB3 -0.08 0.00 -0.13 -0.04 1.64 1.39 2czuB1 LEU 172 HG -0.09 0.09 -0.30 -0.04 1.64 1.29 2czuB1 LEU 172 HD13 -0.14 -0.04 -0.19 -0.04 0.93 0.52 2czuB1 LEU 172 HD23 -0.03 0.04 -0.23 -0.04 0.89 0.62 2czuB1 THR 173 H -0.01 0.14 0.12 -0.55 8.28 7.98 2czuB1 THR 173 HA -0.02 0.20 0.67 -0.75 4.39 4.49 2czuB1 THR 173 HB -0.00 -0.09 0.15 -0.04 4.32 4.34 2czuB1 THR 173 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.19 2czuB1 GLU 174 H -0.00 0.17 0.16 -0.55 8.60 8.39 2czuB1 GLU 174 HA 0.01 0.13 0.39 -0.75 4.29 4.05 2czuB1 GLU 174 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 2czuB1 GLU 174 HB3 0.03 0.07 0.05 -0.04 1.99 2.10 2czuB1 GLU 174 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 2czuB1 GLU 174 HG3 0.01 -0.01 0.09 -0.04 2.34 2.39 2czuB1 GLU 175 H 0.01 0.03 -0.19 -0.55 8.60 7.91 2czuB1 GLU 175 HA 0.00 0.14 0.45 -0.75 4.29 4.13 2czuB1 GLU 175 HB2 -0.01 0.06 0.09 -0.04 2.09 2.19 2czuB1 GLU 175 HB3 -0.00 -0.02 0.09 -0.04 1.99 2.02 2czuB1 GLU 175 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 2czuB1 GLU 175 HG3 0.01 -0.07 -0.08 -0.04 2.34 2.16 2czuB1 ASP 176 H 0.04 0.30 -0.60 -0.55 8.40 7.59 2czuB1 ASP 176 HA 0.25 0.14 0.73 -0.75 4.63 5.00 2czuB1 ASP 176 HB2 0.03 0.04 0.13 -0.04 2.71 2.87 2czuB1 ASP 176 HB3 0.08 -0.01 0.25 -0.04 2.70 2.98 2czuB1 ILE 177 H 0.05 0.48 -0.33 -0.55 8.25 7.90 2czuB1 ILE 177 HA 0.03 0.17 1.03 -0.75 4.18 4.65 2czuB1 ILE 177 HB -0.02 0.02 0.11 -0.04 1.89 1.95 2czuB1 ILE 177 HG12 -0.18 -0.02 -0.21 -0.04 1.49 1.03 2czuB1 ILE 177 HG13 -0.05 0.12 -0.40 -0.04 1.21 0.83 2czuB1 ILE 177 HG23 -0.16 -0.03 -0.20 -0.04 0.93 0.50 2czuB1 ILE 177 HD13 -0.09 -0.04 -0.21 -0.04 0.88 0.50 2czuB1 VAL 178 H 0.05 0.49 0.26 -0.55 8.24 8.48 2czuB1 VAL 178 HA -0.05 0.12 0.84 -0.75 4.13 4.29 2czuB1 VAL 178 HB 0.03 0.06 -0.22 -0.04 2.12 1.95 2czuB1 VAL 178 HG13 0.23 0.02 -0.00 -0.04 0.97 1.17 2czuB1 VAL 178 HG23 -0.02 0.00 -0.28 -0.04 0.95 0.62 2czuB1 PHE 179 H 0.08 0.18 0.10 -0.55 8.34 8.14 2czuB1 PHE 179 HA -0.01 0.18 0.94 -0.75 4.62 4.98 2czuB1 PHE 179 HB2 0.02 -0.04 0.18 -0.04 3.15 3.27 2czuB1 PHE 179 HB3 -0.00 0.08 0.07 -0.04 3.06 3.17 2czuB1 PHE 179 HD2 -0.01 0.10 -0.01 -0.04 7.28 7.31 2czuB1 PHE 179 HE2 0.06 -0.01 -0.07 -0.04 7.38 7.32 2czuB1 PHE 179 HZ 0.22 0.16 0.03 -0.04 7.32 7.68 2czuB1 LEU 180 H 0.04 0.20 -0.04 -0.55 8.37 8.03 2czuB1 LEU 180 HA 0.01 0.14 0.27 -0.75 4.35 4.02 2czuB1 LEU 180 HB2 0.06 0.04 -0.03 -0.04 1.64 1.66 2czuB1 LEU 180 HB3 0.07 -0.01 -0.45 -0.04 1.64 1.21 2czuB1 LEU 180 HG -0.00 -0.06 -0.30 -0.04 1.64 1.24 2czuB1 LEU 180 HD13 0.02 0.01 -0.36 -0.04 0.93 0.56 2czuB1 LEU 180 HD23 0.03 -0.00 -0.29 -0.04 0.89 0.59 2czuB1 PRO 181 HA 0.06 0.01 0.56 -0.51 4.44 4.56 2czuB1 PRO 181 HB2 0.08 0.01 -0.01 -0.04 2.28 2.32 2czuB1 PRO 181 HB3 0.01 0.00 0.14 -0.04 2.02 2.13 2czuB1 PRO 181 HG2 -0.19 -0.06 0.14 -0.04 2.03 1.87 2czuB1 PRO 181 HG3 -0.24 0.06 0.10 -0.04 2.03 1.90 2czuB1 PRO 181 HD2 -0.10 0.24 0.25 -0.04 3.68 4.04 2czuB1 PRO 181 HD3 -0.05 0.16 0.22 -0.04 3.65 3.93 2czuB1 GLN 182 H 0.07 0.07 0.19 -0.55 8.47 8.25 2czuB1 GLN 182 HA 0.09 0.12 0.53 -0.75 4.36 4.34 2czuB1 GLN 182 HB2 0.01 0.04 0.15 -0.04 2.15 2.30 2czuB1 GLN 182 HB3 0.03 -0.10 0.17 -0.04 2.02 2.08 2czuB1 GLN 182 HG2 0.01 0.15 -0.22 -0.04 2.40 2.30 2czuB1 GLN 182 HG3 -0.02 0.01 -0.01 -0.04 2.39 2.33 2czuB1 GLN 182 HE21 -0.02 -0.13 -0.02 -0.04 6.97 6.76 2czuB1 GLN 182 HE22 -0.00 -0.05 -0.06 -0.04 7.69 7.54 2czuB1 PRO 183 HA -0.04 0.01 0.47 -0.51 4.44 4.37 2czuB1 PRO 183 HB2 -0.01 0.16 0.03 -0.04 2.28 2.42 2czuB1 PRO 183 HB3 -0.20 -0.11 0.13 -0.04 2.02 1.80 2czuB1 PRO 183 HG2 0.13 0.31 0.15 -0.04 2.03 2.58 2czuB1 PRO 183 HG3 0.24 -0.04 0.15 -0.04 2.03 2.34 2czuB1 PRO 183 HD2 0.10 0.05 0.17 -0.04 3.68 3.95 2czuB1 PRO 183 HD3 0.17 0.14 0.43 -0.04 3.65 4.35 2czuB1 ASP 184 H -0.10 0.09 0.18 -0.55 8.40 8.02 2czuB1 ASP 184 HA -0.01 0.14 0.56 -0.75 4.63 4.58 2czuB1 ASP 184 HB2 -0.03 0.02 0.15 -0.04 2.71 2.80 2czuB1 ASP 184 HB3 -0.03 -0.03 -0.01 -0.04 2.70 2.58 2czuB1 LYS 185 H -0.07 0.09 -0.03 -0.55 8.42 7.85 2czuB1 LYS 185 HA -0.01 0.13 0.81 -0.75 4.32 4.50 2czuB1 LYS 185 HB2 -0.03 -0.10 0.13 -0.04 1.87 1.83 2czuB1 LYS 185 HB3 -0.03 0.08 -0.08 -0.04 1.79 1.72 2czuB1 LYS 185 HG2 -0.08 -0.06 -0.05 -0.04 1.46 1.23 2czuB1 LYS 185 HG3 -0.07 0.03 -0.26 -0.04 1.46 1.12 2czuB1 LYS 185 HD2 -0.04 -0.00 -0.08 -0.04 1.69 1.53 2czuB1 LYS 185 HD3 -0.04 0.03 -0.06 -0.04 1.68 1.57 2czuB1 LYS 185 HE2 -0.07 -0.02 -0.08 -0.04 2.99 2.78 2czuB1 LYS 185 HE3 -0.07 -0.07 -0.24 -0.04 2.99 2.57 2czuB1 CYS 186 H -0.01 0.15 0.09 -0.55 8.50 8.18 2czuB1 CYS 186 HA 0.00 0.03 0.26 -0.75 4.58 4.12 2czuB1 CYS 186 HB2 0.01 0.28 0.05 -0.04 2.97 3.27 2czuB1 CYS 186 HB3 0.01 0.02 -0.02 -0.04 2.97 2.94 2czuB1 ILE 187 H 0.04 -0.25 -0.36 -0.55 8.25 7.12 2czuB1 ILE 187 HA 0.11 0.21 0.70 -0.75 4.18 4.44 2czuB1 ILE 187 HB 0.08 -0.01 -0.26 -0.04 1.89 1.67 2czuB1 ILE 187 HG12 0.18 0.02 0.03 -0.04 1.49 1.67 2czuB1 ILE 187 HG13 0.11 -0.05 -0.69 -0.04 1.21 0.53 2czuB1 ILE 187 HG23 0.26 0.01 -0.20 -0.04 0.93 0.96 2czuB1 ILE 187 HD13 0.19 0.06 -0.17 -0.04 0.88 0.92 2czuB1 GLN 188 H 0.04 -0.18 -0.00 -0.55 8.47 7.78 2czuB1 GLN 188 HA 0.02 -0.02 0.29 -0.75 4.36 3.89 2czuB1 GLN 188 HB2 0.06 0.24 0.38 -0.04 2.15 2.79 2czuB1 GLN 188 HB3 0.03 -0.03 0.14 -0.04 2.02 2.12 2czuB1 GLN 188 HG2 0.03 -0.05 -0.13 -0.04 2.40 2.20 2czuB1 GLN 188 HG3 0.05 -0.14 -0.84 -0.04 2.39 1.42 2czuB1 GLN 188 HE21 0.02 0.01 -0.06 -0.04 6.97 6.90 2czuB1 GLN 188 HE22 0.02 -0.05 -0.09 -0.04 7.69 7.53 2czuB1 GLU 189 H 0.02 0.02 -0.11 -0.55 8.60 7.98 2czuB1 GLU 189 HA -0.00 0.04 0.10 -0.75 4.29 3.67 2czuB1 GLU 189 HB2 0.00 0.10 -0.43 -0.04 2.09 1.72 2czuB1 GLU 189 HB3 -0.04 -0.04 0.00 -0.04 1.99 1.86 2czuB1 GLU 189 HG2 0.01 0.21 0.24 -0.04 2.34 2.76 2czuB1 GLU 189 HG3 -0.00 -0.05 0.08 -0.04 2.34 2.33