============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 26 0.840 21.875 18.871 120.103 -99.200 -91.000 TRP 29 1.040 9.474 16.166 114.780 -99.200 -91.000 TRP6 29 1.020 9.174 18.509 114.835 -99.200 -91.000 TYR 32 0.840 7.262 5.089 117.016 -99.200 -91.000 PHE 54 1.000 1.660 18.698 124.639 -99.200 -91.000 TYR 55 0.840 1.574 11.876 130.524 -99.200 -91.000 TRP 62 1.040 10.951 34.418 138.200 -99.200 -91.000 TRP6 62 1.020 10.759 35.028 135.943 -99.200 -91.000 TRP 69 1.040 12.317 26.695 140.284 -99.200 -91.000 TRP6 69 1.020 12.277 28.823 139.278 -99.200 -91.000 TRP 70 1.040 18.021 19.622 138.811 -99.200 -91.000 TRP6 70 1.020 19.306 20.642 140.497 -99.200 -91.000 TRP 71 1.040 10.900 19.560 137.078 -99.200 -91.000 TRP6 71 1.020 10.909 21.878 136.626 -99.200 -91.000 PHE 73 1.000 11.472 15.950 131.900 -99.200 -91.000 PHE 83 1.000 6.978 8.222 129.382 -99.200 -91.000 TYR 88 0.840 7.193 2.333 138.373 -99.200 -91.000 TYR 89 0.840 3.640 -3.763 134.694 -99.200 -91.000 HIS 90 0.900 7.287 -2.600 128.377 -99.200 -91.000 TYR 91 0.840 17.088 -4.494 129.970 -99.200 -91.000 TYR 97 0.840 10.780 12.629 126.785 -99.200 -91.000 HIS 100 0.900 3.879 25.388 125.566 -99.200 -91.000 PHE 108 1.000 1.782 48.797 132.679 -99.200 -91.000 HIS 109 0.900 3.941 41.718 136.328 -99.200 -91.000 HIS 135 0.900 15.631 13.856 148.413 -99.200 -91.000 PHE 146 1.000 20.398 25.038 138.661 -99.200 -91.000 PHE 176 1.000 24.456 21.407 126.871 -99.200 -91.000 HIS 178 0.900 19.482 28.189 123.798 -99.200 -91.000 TRP 180 1.040 17.748 33.212 125.746 -99.200 -91.000 TRP6 180 1.020 18.986 33.443 127.743 -99.200 -91.000 TYR 195 0.840 16.836 7.338 123.518 -99.200 -91.000 PHE 205 1.000 11.644 3.077 136.876 -99.200 -91.000 HIS 207 0.900 21.599 7.257 130.467 -99.200 -91.000 HIS 208 0.900 18.097 10.632 136.465 -99.200 -91.000 PHE 210 1.000 15.321 15.736 128.270 -99.200 -91.000 PHE 217 1.000 21.463 33.277 132.234 -99.200 -91.000 TYR 222 0.840 6.459 42.222 141.491 -99.200 -91.000 PHE 226 1.000 -3.209 47.159 141.523 -99.200 -91.000 TYR 229 0.840 0.846 32.436 141.958 -99.200 -91.000 TYR 243 0.840 7.426 2.388 126.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1upnB1 SER 10 HA 0.00 -0.02 0.21 -0.75 4.49 3.93 1upnB1 SER 10 HB2 0.01 -0.07 0.14 -0.04 3.95 3.99 1upnB1 SER 10 HB3 0.01 0.04 0.11 -0.04 3.93 4.04 1upnB1 ASP 11 H 0.01 0.13 0.10 -0.55 8.40 8.09 1upnB1 ASP 11 HA 0.01 0.25 0.78 -0.75 4.63 4.92 1upnB1 ASP 11 HB2 0.01 0.06 0.17 -0.04 2.71 2.91 1upnB1 ASP 11 HB3 0.01 -0.03 0.06 -0.04 2.70 2.70 1upnB1 ARG 12 H 0.01 -0.04 -0.21 -0.55 8.46 7.67 1upnB1 ARG 12 HA 0.02 0.34 0.58 -0.75 4.34 4.52 1upnB1 ARG 12 HB2 0.01 0.05 0.07 -0.04 1.90 1.99 1upnB1 ARG 12 HB3 0.02 -0.03 0.15 -0.04 1.80 1.89 1upnB1 ARG 12 HG2 0.01 -0.20 0.07 -0.04 1.67 1.51 1upnB1 ARG 12 HG3 0.01 0.00 0.08 -0.04 1.67 1.73 1upnB1 ARG 12 HD2 0.02 0.26 0.07 -0.04 3.22 3.53 1upnB1 ARG 12 HD3 0.01 -0.09 0.03 -0.04 3.22 3.13 1upnB1 VAL 13 H 0.01 0.01 -0.21 -0.55 8.24 7.49 1upnB1 VAL 13 HA 0.01 0.16 0.46 -0.75 4.13 4.00 1upnB1 VAL 13 HB 0.00 0.15 0.06 -0.04 2.12 2.29 1upnB1 VAL 13 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.87 1upnB1 VAL 13 HG23 0.00 -0.03 0.07 -0.04 0.95 0.95 1upnB1 ARG 14 H -0.00 0.37 0.28 -0.55 8.46 8.55 1upnB1 ARG 14 HA -0.00 0.01 0.43 -0.75 4.34 4.02 1upnB1 ARG 14 HB2 0.01 0.27 -0.09 -0.04 1.90 2.04 1upnB1 ARG 14 HB3 0.00 -0.04 -0.29 -0.04 1.80 1.44 1upnB1 ARG 14 HG2 -0.03 -0.10 -0.45 -0.04 1.67 1.05 1upnB1 ARG 14 HG3 -0.00 -0.00 -0.06 -0.04 1.67 1.56 1upnB1 ARG 14 HD2 0.02 0.08 -0.18 -0.04 3.22 3.09 1upnB1 ARG 14 HD3 0.01 -0.08 -0.19 -0.04 3.22 2.93 1upnB1 SER 15 H -0.01 0.22 0.16 -0.55 8.46 8.28 1upnB1 SER 15 HA -0.05 0.35 0.95 -0.75 4.49 4.99 1upnB1 SER 15 HB2 -0.02 0.01 0.02 -0.04 3.95 3.92 1upnB1 SER 15 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.86 1upnB1 ILE 16 H -0.04 0.55 0.30 -0.55 8.25 8.51 1upnB1 ILE 16 HA 0.05 0.16 0.80 -0.75 4.18 4.44 1upnB1 ILE 16 HB 0.02 -0.09 -0.00 -0.04 1.89 1.78 1upnB1 ILE 16 HG12 0.06 0.07 -0.12 -0.04 1.49 1.46 1upnB1 ILE 16 HG13 -0.04 -0.05 -0.66 -0.04 1.21 0.42 1upnB1 ILE 16 HG23 0.24 0.00 -0.19 -0.04 0.93 0.94 1upnB1 ILE 16 HD13 -0.04 -0.01 -0.19 -0.04 0.88 0.60 1upnB1 THR 17 H 0.07 0.21 0.11 -0.55 8.28 8.12 1upnB1 THR 17 HA 0.13 0.35 1.27 -0.75 4.39 5.38 1upnB1 THR 17 HB 0.02 -0.04 0.08 -0.04 4.32 4.35 1upnB1 THR 17 HG23 0.02 0.00 -0.24 -0.04 1.22 0.97 1upnB1 LEU 18 H 0.05 0.66 0.24 -0.55 8.37 8.77 1upnB1 LEU 18 HA -0.07 0.10 0.92 -0.75 4.35 4.56 1upnB1 LEU 18 HB2 -0.56 -0.11 0.02 -0.04 1.64 0.95 1upnB1 LEU 18 HB3 -0.28 0.23 -0.05 -0.04 1.64 1.50 1upnB1 LEU 18 HG -0.10 -0.00 -0.44 -0.04 1.64 1.05 1upnB1 LEU 18 HD13 -0.48 0.00 -0.21 -0.04 0.93 0.20 1upnB1 LEU 18 HD23 -0.09 0.01 0.01 -0.04 0.89 0.78 1upnB1 GLY 19 H -0.04 0.10 0.16 -0.55 8.43 8.10 1upnB1 GLY 19 HA2 -0.02 -0.04 0.39 -0.51 4.01 3.83 1upnB1 GLY 19 HA3 -0.05 0.13 0.49 -0.51 4.01 4.07 1upnB1 ASN 20 H -0.03 0.18 0.17 -0.55 8.53 8.31 1upnB1 ASN 20 HA 0.00 0.18 0.72 -0.75 4.76 4.91 1upnB1 ASN 20 HB2 0.00 0.01 0.20 -0.04 2.88 3.05 1upnB1 ASN 20 HB3 0.00 -0.04 0.06 -0.04 2.79 2.78 1upnB1 ASN 20 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 1upnB1 ASN 20 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 1upnB1 SER 21 H 0.01 0.40 -0.47 -0.55 8.46 7.85 1upnB1 SER 21 HA 0.04 0.18 0.99 -0.75 4.49 4.95 1upnB1 SER 21 HB2 0.15 0.05 0.04 -0.04 3.95 4.14 1upnB1 SER 21 HB3 0.03 0.02 -0.07 -0.04 3.93 3.87 1upnB1 THR 22 H 0.04 0.23 0.17 -0.55 8.28 8.17 1upnB1 THR 22 HA 0.10 0.36 1.15 -0.75 4.39 5.25 1upnB1 THR 22 HB 0.01 -0.05 0.02 -0.04 4.32 4.26 1upnB1 THR 22 HG23 -0.01 -0.01 -0.25 -0.04 1.22 0.90 1upnB1 ILE 23 H -0.08 0.62 0.36 -0.55 8.25 8.60 1upnB1 ILE 23 HA -0.20 0.16 0.89 -0.75 4.18 4.28 1upnB1 ILE 23 HB -0.45 -0.04 0.04 -0.04 1.89 1.40 1upnB1 ILE 23 HG12 -0.53 0.04 -0.09 -0.04 1.49 0.87 1upnB1 ILE 23 HG13 -1.04 -0.07 -0.24 -0.04 1.21 -0.18 1upnB1 ILE 23 HG23 -0.66 0.02 -0.16 -0.04 0.93 0.09 1upnB1 ILE 23 HD13 -1.33 0.00 -0.15 -0.04 0.88 -0.64 1upnB1 THR 24 H -0.10 0.24 0.20 -0.55 8.28 8.07 1upnB1 THR 24 HA -0.07 0.34 0.97 -0.75 4.39 4.87 1upnB1 THR 24 HB -0.02 0.03 0.07 -0.04 4.32 4.36 1upnB1 THR 24 HG23 -0.03 -0.01 -0.22 -0.04 1.22 0.92 1upnB1 THR 25 H -0.02 0.63 0.32 -0.55 8.28 8.66 1upnB1 THR 25 HA 0.02 0.12 0.54 -0.75 4.39 4.32 1upnB1 THR 25 HB 0.03 -0.16 -0.24 -0.04 4.32 3.91 1upnB1 THR 25 HG23 0.11 0.02 -0.11 -0.04 1.22 1.19 1upnB1 GLN 26 H 0.02 0.14 0.09 -0.55 8.47 8.17 1upnB1 GLN 26 HA 0.01 0.15 0.74 -0.75 4.36 4.51 1upnB1 GLN 26 HB2 0.01 0.01 0.03 -0.04 2.15 2.16 1upnB1 GLN 26 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 1upnB1 GLN 26 HG2 0.00 0.05 -0.25 -0.04 2.40 2.16 1upnB1 GLN 26 HG3 0.01 -0.01 -0.12 -0.04 2.39 2.22 1upnB1 GLN 26 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.90 1upnB1 GLN 26 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.59 1upnB1 GLU 27 H 0.02 -0.05 -0.11 -0.55 8.60 7.91 1upnB1 GLU 27 HA 0.02 0.22 0.81 -0.75 4.29 4.58 1upnB1 GLU 27 HB2 0.02 -0.12 -0.01 -0.04 2.09 1.94 1upnB1 GLU 27 HB3 0.03 -0.08 0.22 -0.04 1.99 2.12 1upnB1 GLU 27 HG2 0.02 0.13 0.05 -0.04 2.34 2.50 1upnB1 GLU 27 HG3 0.02 0.05 -0.19 -0.04 2.34 2.18 1upnB1 SER 28 H 0.02 0.59 0.07 -0.55 8.46 8.59 1upnB1 SER 28 HA 0.04 -0.00 0.69 -0.75 4.49 4.47 1upnB1 SER 28 HB2 0.04 -0.07 -0.05 -0.04 3.95 3.84 1upnB1 SER 28 HB3 0.04 -0.09 -0.08 -0.04 3.93 3.76 1upnB1 ALA 29 H 0.03 0.10 0.04 -0.55 8.40 8.02 1upnB1 ALA 29 HA 0.03 0.13 0.73 -0.75 4.34 4.47 1upnB1 ALA 29 HB3 0.03 -0.04 0.22 -0.04 1.41 1.58 1upnB1 ASN 30 H 0.01 0.02 0.07 -0.55 8.53 8.09 1upnB1 ASN 30 HA 0.02 0.33 0.83 -0.75 4.76 5.19 1upnB1 ASN 30 HB2 0.01 -0.04 0.01 -0.04 2.88 2.81 1upnB1 ASN 30 HB3 -0.00 -0.00 0.14 -0.04 2.79 2.89 1upnB1 ASN 30 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 1upnB1 ASN 30 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 1upnB1 VAL 31 H 0.01 0.33 0.15 -0.55 8.24 8.18 1upnB1 VAL 31 HA 0.00 0.15 0.57 -0.75 4.13 4.10 1upnB1 VAL 31 HB 0.07 -0.05 0.02 -0.04 2.12 2.13 1upnB1 VAL 31 HG13 0.02 -0.01 -0.27 -0.04 0.97 0.67 1upnB1 VAL 31 HG23 0.05 0.01 -0.16 -0.04 0.95 0.82 1upnB1 VAL 32 H -0.07 0.70 0.36 -0.55 8.24 8.67 1upnB1 VAL 32 HA -0.07 0.14 0.96 -0.75 4.13 4.40 1upnB1 VAL 32 HB -0.14 -0.01 0.14 -0.04 2.12 2.06 1upnB1 VAL 32 HG13 -0.18 -0.02 -0.09 -0.04 0.97 0.63 1upnB1 VAL 32 HG23 -0.15 0.05 0.03 -0.04 0.95 0.84 1upnB1 VAL 33 H -0.09 0.22 0.18 -0.55 8.24 8.01 1upnB1 VAL 33 HA -0.28 0.21 1.22 -0.75 4.13 4.53 1upnB1 VAL 33 HB -0.00 -0.03 0.06 -0.04 2.12 2.10 1upnB1 VAL 33 HG13 -0.22 -0.02 -0.40 -0.04 0.97 0.29 1upnB1 VAL 33 HG23 0.02 0.02 -0.21 -0.04 0.95 0.74 1upnB1 GLY 34 H -0.26 0.94 0.35 -0.55 8.43 8.91 1upnB1 GLY 34 HA2 -0.25 0.06 0.43 -0.51 4.01 3.74 1upnB1 GLY 34 HA3 -0.12 0.02 0.48 -0.51 4.01 3.88 1upnB1 TYR 35 H 0.16 0.13 0.07 -0.55 8.29 8.10 1upnB1 TYR 35 HA -0.02 0.22 0.90 -0.75 4.56 4.92 1upnB1 TYR 35 HB2 -0.02 -0.04 0.19 -0.04 3.06 3.16 1upnB1 TYR 35 HB3 -0.00 0.01 0.24 -0.04 2.98 3.19 1upnB1 TYR 35 HD2 -0.02 -0.04 0.04 -0.04 7.15 7.09 1upnB1 TYR 35 HE2 0.01 0.06 0.05 -0.04 6.85 6.93 1upnB1 GLY 36 H -0.04 0.82 -0.63 -0.55 8.43 8.04 1upnB1 GLY 36 HA2 0.04 0.03 0.25 -0.51 4.01 3.81 1upnB1 GLY 36 HA3 0.06 0.08 0.50 -0.51 4.01 4.14 1upnB1 ARG 37 H 0.03 -0.10 -0.36 -0.55 8.46 7.48 1upnB1 ARG 37 HA 0.11 0.24 1.25 -0.75 4.34 5.18 1upnB1 ARG 37 HB2 0.05 -0.09 -0.03 -0.04 1.90 1.80 1upnB1 ARG 37 HB3 0.05 0.09 -0.11 -0.04 1.80 1.80 1upnB1 ARG 37 HG2 0.07 0.07 -0.11 -0.04 1.67 1.66 1upnB1 ARG 37 HG3 0.07 0.07 -0.49 -0.04 1.67 1.27 1upnB1 ARG 37 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.16 1upnB1 ARG 37 HD3 0.04 -0.00 -0.06 -0.04 3.22 3.16 1upnB1 TRP 38 H 0.27 0.16 0.07 -0.55 7.97 7.92 1upnB1 TRP 38 HA -0.04 0.08 0.42 -0.75 4.62 4.33 1upnB1 TRP 38 HB2 -0.02 -0.02 0.06 -0.04 3.23 3.21 1upnB1 TRP 38 HB3 -0.03 0.03 -0.00 -0.04 3.23 3.19 1upnB1 TRP 38 HD1 -0.07 0.17 -0.04 -0.04 7.22 7.24 1upnB1 TRP 38 HE1 -0.06 -0.04 -0.04 -0.04 10.20 10.02 1upnB1 TRP 38 HE3 -0.03 -0.00 -0.10 -0.04 7.59 7.42 1upnB1 TRP 38 HZ2 -0.03 -0.01 -0.06 -0.04 7.44 7.29 1upnB1 TRP 38 HZ3 -0.03 0.01 -0.09 -0.04 7.13 6.98 1upnB1 TRP 38 HH2 -0.02 0.00 -0.08 -0.04 7.19 7.05 1upnB1 PRO 39 HA -0.05 0.01 0.49 -0.51 4.44 4.38 1upnB1 PRO 39 HB2 -0.11 -0.04 -0.08 -0.04 2.28 2.01 1upnB1 PRO 39 HB3 -0.16 0.05 0.06 -0.04 2.02 1.92 1upnB1 PRO 39 HG2 -0.29 -0.00 -0.04 -0.04 2.03 1.65 1upnB1 PRO 39 HG3 -0.24 0.10 -0.01 -0.04 2.03 1.84 1upnB1 PRO 39 HD2 -0.73 0.06 0.09 -0.04 3.68 3.07 1upnB1 PRO 39 HD3 -0.77 0.15 0.05 -0.04 3.65 3.04 1upnB1 GLU 40 H -0.04 0.27 0.22 -0.55 8.60 8.51 1upnB1 GLU 40 HA -0.02 0.09 0.69 -0.75 4.29 4.30 1upnB1 GLU 40 HB2 0.05 -0.03 0.08 -0.04 2.09 2.14 1upnB1 GLU 40 HB3 0.06 0.08 -0.18 -0.04 1.99 1.91 1upnB1 GLU 40 HG2 0.03 -0.05 -0.01 -0.04 2.34 2.27 1upnB1 GLU 40 HG3 0.03 0.09 -0.38 -0.04 2.34 2.03 1upnB1 TYR 41 H 0.12 0.08 0.11 -0.55 8.29 8.05 1upnB1 TYR 41 HA -0.06 0.18 0.63 -0.75 4.56 4.56 1upnB1 TYR 41 HB2 -0.02 -0.04 0.06 -0.04 3.06 3.02 1upnB1 TYR 41 HB3 -0.04 0.07 0.01 -0.04 2.98 2.97 1upnB1 TYR 41 HD2 -0.05 0.03 -0.02 -0.04 7.15 7.06 1upnB1 TYR 41 HE2 -0.04 0.10 -0.20 -0.04 6.85 6.68 1upnB1 LEU 42 H 0.08 0.12 0.10 -0.55 8.37 8.11 1upnB1 LEU 42 HA 0.02 0.05 0.35 -0.75 4.35 4.02 1upnB1 LEU 42 HB2 -0.04 0.07 0.08 -0.04 1.64 1.71 1upnB1 LEU 42 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.60 1upnB1 LEU 42 HG -0.00 0.08 -0.35 -0.04 1.64 1.32 1upnB1 LEU 42 HD13 0.00 0.03 -0.08 -0.04 0.93 0.85 1upnB1 LEU 42 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1upnB1 ARG 43 H 0.02 0.12 0.13 -0.55 8.46 8.18 1upnB1 ARG 43 HA 0.02 0.17 0.61 -0.75 4.34 4.38 1upnB1 ARG 43 HB2 0.02 -0.02 0.03 -0.04 1.90 1.89 1upnB1 ARG 43 HB3 0.02 -0.07 0.07 -0.04 1.80 1.77 1upnB1 ARG 43 HG2 0.03 0.02 -0.01 -0.04 1.67 1.66 1upnB1 ARG 43 HG3 0.03 0.12 0.02 -0.04 1.67 1.81 1upnB1 ARG 43 HD2 0.03 0.04 -0.01 -0.04 3.22 3.24 1upnB1 ARG 43 HD3 0.03 0.02 -0.01 -0.04 3.22 3.21 1upnB1 ASP 44 H 0.00 0.17 0.15 -0.55 8.40 8.18 1upnB1 ASP 44 HA 0.00 0.13 0.27 -0.75 4.63 4.28 1upnB1 ASP 44 HB2 0.00 -0.02 0.08 -0.04 2.71 2.73 1upnB1 ASP 44 HB3 0.00 0.05 0.05 -0.04 2.70 2.76 1upnB1 ASP 45 H 0.01 0.05 -0.30 -0.55 8.40 7.61 1upnB1 ASP 45 HA 0.01 0.23 0.68 -0.75 4.63 4.80 1upnB1 ASP 45 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 1upnB1 ASP 45 HB3 0.01 -0.03 0.04 -0.04 2.70 2.68 1upnB1 GLU 46 H 0.01 0.40 -0.44 -0.55 8.60 8.02 1upnB1 GLU 46 HA 0.02 0.21 0.84 -0.75 4.29 4.60 1upnB1 GLU 46 HB2 0.02 -0.04 0.03 -0.04 2.09 2.06 1upnB1 GLU 46 HB3 0.02 0.00 0.10 -0.04 1.99 2.07 1upnB1 GLU 46 HG2 0.02 0.14 -0.13 -0.04 2.34 2.32 1upnB1 GLU 46 HG3 0.02 -0.14 -0.25 -0.04 2.34 1.93 1upnB1 ALA 47 H 0.01 0.15 -0.12 -0.55 8.40 7.89 1upnB1 ALA 47 HA 0.01 0.08 0.63 -0.75 4.34 4.30 1upnB1 ALA 47 HB3 0.00 0.04 -0.06 -0.04 1.41 1.36 1upnB1 THR 48 H 0.01 -0.05 0.14 -0.55 8.28 7.83 1upnB1 THR 48 HA 0.02 0.31 0.88 -0.75 4.39 4.84 1upnB1 THR 48 HB 0.03 -0.05 -0.15 -0.04 4.32 4.11 1upnB1 THR 48 HG23 0.02 0.01 0.02 -0.04 1.22 1.24 1upnB1 ALA 49 H 0.01 -0.00 0.12 -0.55 8.40 7.98 1upnB1 ALA 49 HA 0.05 0.00 0.47 -0.75 4.34 4.11 1upnB1 ALA 49 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 1upnB1 GLU 50 H 0.04 0.05 0.22 -0.55 8.60 8.37 1upnB1 GLU 50 HA 0.02 0.20 0.49 -0.75 4.29 4.24 1upnB1 GLU 50 HB2 0.03 -0.07 0.09 -0.04 2.09 2.10 1upnB1 GLU 50 HB3 0.02 -0.02 0.04 -0.04 1.99 1.98 1upnB1 GLU 50 HG2 0.02 0.00 -0.00 -0.04 2.34 2.32 1upnB1 GLU 50 HG3 0.02 0.26 0.03 -0.04 2.34 2.62 1upnB1 ASP 51 H 0.04 -0.05 -0.08 -0.55 8.40 7.76 1upnB1 ASP 51 HA 0.03 0.13 0.65 -0.75 4.63 4.69 1upnB1 ASP 51 HB2 0.05 0.06 0.14 -0.04 2.71 2.91 1upnB1 ASP 51 HB3 0.05 -0.02 0.10 -0.04 2.70 2.79 1upnB1 GLN 52 H 0.02 0.05 0.16 -0.55 8.47 8.15 1upnB1 GLN 52 HA -0.00 0.12 0.49 -0.75 4.36 4.21 1upnB1 GLN 52 HB2 0.01 -0.04 0.16 -0.04 2.15 2.24 1upnB1 GLN 52 HB3 0.02 -0.07 0.13 -0.04 2.02 2.06 1upnB1 GLN 52 HG2 0.00 -0.08 0.00 -0.04 2.40 2.28 1upnB1 GLN 52 HG3 -0.00 0.34 -0.12 -0.04 2.39 2.57 1upnB1 GLN 52 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 1upnB1 GLN 52 HE22 -0.00 -0.05 0.04 -0.04 7.69 7.64 1upnB1 PRO 53 HA 0.00 0.30 0.61 -0.51 4.44 4.84 1upnB1 PRO 53 HB2 -0.06 -0.04 -0.09 -0.04 2.28 2.04 1upnB1 PRO 53 HB3 -0.05 -0.00 0.02 -0.04 2.02 1.94 1upnB1 PRO 53 HG2 -0.06 0.00 0.00 -0.04 2.03 1.94 1upnB1 PRO 53 HG3 -0.03 0.09 -0.02 -0.04 2.03 2.03 1upnB1 PRO 53 HD2 -0.04 0.03 0.16 -0.04 3.68 3.79 1upnB1 PRO 53 HD3 -0.02 0.16 0.23 -0.04 3.65 3.98 1upnB1 THR 54 H 0.00 0.36 0.37 -0.55 8.28 8.46 1upnB1 THR 54 HA 0.03 0.14 0.76 -0.75 4.39 4.57 1upnB1 THR 54 HB 0.06 -0.06 0.09 -0.04 4.32 4.38 1upnB1 THR 54 HG23 0.06 -0.01 -0.07 -0.04 1.22 1.16 1upnB1 GLN 55 H 0.02 0.19 -0.05 -0.55 8.47 8.09 1upnB1 GLN 55 HA 0.11 0.37 0.89 -0.75 4.36 4.97 1upnB1 GLN 55 HB2 -0.09 -0.02 0.15 -0.04 2.15 2.15 1upnB1 GLN 55 HB3 -0.03 -0.01 0.12 -0.04 2.02 2.07 1upnB1 GLN 55 HG2 -0.07 0.16 -0.10 -0.04 2.40 2.35 1upnB1 GLN 55 HG3 -0.09 -0.09 -0.68 -0.04 2.39 1.48 1upnB1 GLN 55 HE21 -0.48 -0.00 -0.04 -0.04 6.97 6.41 1upnB1 GLN 55 HE22 -0.26 -0.03 -0.04 -0.04 7.69 7.32 1upnB1 PRO 56 HA 0.07 0.06 0.32 -0.51 4.44 4.38 1upnB1 PRO 56 HB2 0.17 -0.01 -0.16 -0.04 2.28 2.24 1upnB1 PRO 56 HB3 0.09 0.02 -0.03 -0.04 2.02 2.06 1upnB1 PRO 56 HG2 0.19 0.10 -0.09 -0.04 2.03 2.19 1upnB1 PRO 56 HG3 0.09 0.03 -0.06 -0.04 2.03 2.04 1upnB1 PRO 56 HD2 0.25 0.17 0.01 -0.04 3.68 4.08 1upnB1 PRO 56 HD3 0.23 0.28 -0.38 -0.04 3.65 3.74 1upnB1 ASP 57 H 0.14 0.14 -0.54 -0.55 8.40 7.59 1upnB1 ASP 57 HA 0.11 0.04 0.31 -0.75 4.63 4.33 1upnB1 ASP 57 HB2 0.07 0.20 -0.07 -0.04 2.71 2.86 1upnB1 ASP 57 HB3 0.05 0.06 0.15 -0.04 2.70 2.91 1upnB1 VAL 58 H 0.04 0.21 0.27 -0.55 8.24 8.21 1upnB1 VAL 58 HA 0.01 0.15 0.33 -0.75 4.13 3.87 1upnB1 VAL 58 HB 0.01 -0.03 0.04 -0.04 2.12 2.09 1upnB1 VAL 58 HG13 0.01 0.01 0.12 -0.04 0.97 1.06 1upnB1 VAL 58 HG23 0.02 0.02 0.07 -0.04 0.95 1.03 1upnB1 ALA 59 H 0.06 0.34 -0.19 -0.55 8.40 8.06 1upnB1 ALA 59 HA 0.06 0.05 0.32 -0.75 4.34 4.02 1upnB1 ALA 59 HB3 0.07 -0.00 0.03 -0.04 1.41 1.47 1upnB1 THR 60 H 0.11 0.26 -0.80 -0.55 8.28 7.31 1upnB1 THR 60 HA 0.33 0.09 0.75 -0.75 4.39 4.81 1upnB1 THR 60 HB 0.20 -0.13 -0.28 -0.04 4.32 4.08 1upnB1 THR 60 HG23 0.24 0.06 -0.20 -0.04 1.22 1.28 1upnB1 CYS 61 H 0.07 0.74 0.09 -0.55 8.50 8.85 1upnB1 CYS 61 HA -0.03 0.27 0.78 -0.75 4.58 4.85 1upnB1 CYS 61 HB2 -0.01 -0.09 0.11 -0.04 2.97 2.94 1upnB1 CYS 61 HB3 -0.08 0.11 0.16 -0.04 2.97 3.12 1upnB1 ARG 62 H -0.16 0.43 0.06 -0.55 8.46 8.23 1upnB1 ARG 62 HA -0.34 0.12 0.51 -0.75 4.34 3.87 1upnB1 ARG 62 HB2 -0.21 -0.06 0.04 -0.04 1.90 1.62 1upnB1 ARG 62 HB3 -0.14 0.03 -0.26 -0.04 1.80 1.38 1upnB1 ARG 62 HG2 -0.24 -0.02 -0.42 -0.04 1.67 0.95 1upnB1 ARG 62 HG3 -0.85 0.03 -0.40 -0.04 1.67 0.41 1upnB1 ARG 62 HD2 -0.06 0.15 -0.17 -0.04 3.22 3.10 1upnB1 ARG 62 HD3 -0.09 -0.01 -0.13 -0.04 3.22 2.95 1upnB1 PHE 63 H -0.14 0.14 0.07 -0.55 8.34 7.85 1upnB1 PHE 63 HA -0.11 0.25 0.52 -0.75 4.62 4.51 1upnB1 PHE 63 HB2 -0.09 -0.06 0.04 -0.04 3.15 3.00 1upnB1 PHE 63 HB3 -0.06 0.02 -0.19 -0.04 3.06 2.80 1upnB1 PHE 63 HD2 -0.05 0.01 -0.35 -0.04 7.28 6.84 1upnB1 PHE 63 HE2 -0.05 0.05 -0.27 -0.04 7.38 7.07 1upnB1 PHE 63 HZ -0.07 -0.01 -0.21 -0.04 7.32 6.99 1upnB1 TYR 64 H 0.18 0.82 0.43 -0.55 8.29 9.17 1upnB1 TYR 64 HA 0.07 0.08 0.86 -0.75 4.56 4.82 1upnB1 TYR 64 HB2 0.03 0.08 0.25 -0.04 3.06 3.38 1upnB1 TYR 64 HB3 0.05 -0.03 0.06 -0.04 2.98 3.01 1upnB1 TYR 64 HD2 -0.00 0.05 0.10 -0.04 7.15 7.26 1upnB1 TYR 64 HE2 0.04 0.03 0.00 -0.04 6.85 6.88 1upnB1 THR 65 H 0.14 0.15 0.16 -0.55 8.28 8.18 1upnB1 THR 65 HA 0.04 0.20 1.17 -0.75 4.39 5.05 1upnB1 THR 65 HB 0.05 -0.06 0.14 -0.04 4.32 4.41 1upnB1 THR 65 HG23 0.00 0.04 -0.11 -0.04 1.22 1.11 1upnB1 LEU 66 H -0.03 0.64 0.34 -0.55 8.37 8.77 1upnB1 LEU 66 HA 0.04 0.03 0.70 -0.75 4.35 4.37 1upnB1 LEU 66 HB2 -0.13 0.03 0.06 -0.04 1.64 1.57 1upnB1 LEU 66 HB3 0.04 -0.10 0.19 -0.04 1.64 1.73 1upnB1 LEU 66 HG -0.09 0.03 0.00 -0.04 1.64 1.54 1upnB1 LEU 66 HD13 -0.45 0.00 -0.04 -0.04 0.93 0.40 1upnB1 LEU 66 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1upnB1 GLU 67 H 0.08 -0.01 0.24 -0.55 8.60 8.36 1upnB1 GLU 67 HA 0.05 -0.01 0.50 -0.75 4.29 4.08 1upnB1 GLU 67 HB2 0.06 -0.02 0.22 -0.04 2.09 2.31 1upnB1 GLU 67 HB3 0.10 -0.15 0.30 -0.04 1.99 2.20 1upnB1 GLU 67 HG2 0.06 0.28 -0.08 -0.04 2.34 2.56 1upnB1 GLU 67 HG3 0.05 -0.04 0.10 -0.04 2.34 2.40 1upnB1 SER 68 H 0.04 0.00 0.23 -0.55 8.46 8.19 1upnB1 SER 68 HA 0.01 0.10 0.56 -0.75 4.49 4.41 1upnB1 SER 68 HB2 0.05 -0.09 0.05 -0.04 3.95 3.92 1upnB1 SER 68 HB3 -0.01 0.13 0.16 -0.04 3.93 4.17 1upnB1 VAL 69 H -0.10 0.58 0.40 -0.55 8.24 8.58 1upnB1 VAL 69 HA 0.00 0.19 0.94 -0.75 4.13 4.50 1upnB1 VAL 69 HB -0.23 -0.03 0.07 -0.04 2.12 1.89 1upnB1 VAL 69 HG13 -0.19 0.02 -0.13 -0.04 0.97 0.63 1upnB1 VAL 69 HG23 -1.17 -0.00 -0.14 -0.04 0.95 -0.41 1upnB1 THR 70 H 0.16 0.17 0.13 -0.55 8.28 8.19 1upnB1 THR 70 HA 0.09 0.17 0.93 -0.75 4.39 4.83 1upnB1 THR 70 HB 0.24 -0.03 0.09 -0.04 4.32 4.58 1upnB1 THR 70 HG23 0.24 -0.01 -0.26 -0.04 1.22 1.15 1upnB1 TRP 71 H 0.28 0.61 0.26 -0.55 7.97 8.57 1upnB1 TRP 71 HA 0.52 0.04 0.66 -0.75 4.62 5.08 1upnB1 TRP 71 HB2 0.08 -0.01 0.03 -0.04 3.23 3.29 1upnB1 TRP 71 HB3 0.09 0.12 0.23 -0.04 3.23 3.63 1upnB1 TRP 71 HD1 0.30 0.04 0.04 -0.04 7.22 7.56 1upnB1 TRP 71 HE1 0.18 0.02 -0.01 -0.04 10.20 10.36 1upnB1 TRP 71 HE3 0.06 0.09 -0.15 -0.04 7.59 7.55 1upnB1 TRP 71 HZ2 0.18 0.09 -0.04 -0.04 7.44 7.62 1upnB1 TRP 71 HZ3 0.09 0.03 -0.20 -0.04 7.13 7.01 1upnB1 TRP 71 HH2 0.15 -0.09 -0.36 -0.04 7.19 6.85 1upnB1 GLU 72 H 0.61 0.15 0.25 -0.55 8.60 9.07 1upnB1 GLU 72 HA 0.22 0.24 0.86 -0.75 4.29 4.86 1upnB1 GLU 72 HB2 0.21 -0.10 0.05 -0.04 2.09 2.21 1upnB1 GLU 72 HB3 0.17 -0.01 0.11 -0.04 1.99 2.21 1upnB1 GLU 72 HG2 0.30 -0.01 -0.42 -0.04 2.34 2.17 1upnB1 GLU 72 HG3 0.24 0.06 0.02 -0.04 2.34 2.62 1upnB1 LYS 73 H 0.11 0.17 0.15 -0.55 8.42 8.30 1upnB1 LYS 73 HA 0.01 0.14 0.35 -0.75 4.32 4.06 1upnB1 LYS 73 HB2 0.03 -0.08 0.13 -0.04 1.87 1.90 1upnB1 LYS 73 HB3 -0.02 0.04 0.08 -0.04 1.79 1.85 1upnB1 LYS 73 HG2 -0.17 0.32 0.07 -0.04 1.46 1.63 1upnB1 LYS 73 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 1upnB1 LYS 73 HD2 -0.07 -0.05 0.04 -0.04 1.69 1.57 1upnB1 LYS 73 HD3 -0.13 0.01 0.06 -0.04 1.68 1.58 1upnB1 LYS 73 HE2 -0.59 -0.02 0.10 -0.04 2.99 2.44 1upnB1 LYS 73 HE3 -0.74 -0.01 0.02 -0.04 2.99 2.22 1upnB1 ASP 74 H 0.13 -0.09 -0.60 -0.55 8.40 7.29 1upnB1 ASP 74 HA 0.08 0.29 0.88 -0.75 4.63 5.13 1upnB1 ASP 74 HB2 0.03 0.00 0.14 -0.04 2.71 2.83 1upnB1 ASP 74 HB3 0.04 0.01 -0.12 -0.04 2.70 2.59 1upnB1 SER 75 H 0.24 0.42 0.01 -0.55 8.46 8.58 1upnB1 SER 75 HA -0.10 0.06 0.51 -0.75 4.49 4.20 1upnB1 SER 75 HB2 0.22 0.05 0.15 -0.04 3.95 4.33 1upnB1 SER 75 HB3 -0.58 0.05 0.08 -0.04 3.93 3.44 1upnB1 PRO 76 HA -0.12 0.14 0.57 -0.51 4.44 4.51 1upnB1 PRO 76 HB2 -0.09 0.03 -0.27 -0.04 2.28 1.92 1upnB1 PRO 76 HB3 -0.08 -0.05 -0.24 -0.04 2.02 1.61 1upnB1 PRO 76 HG2 -0.08 -0.02 0.07 -0.04 2.03 1.96 1upnB1 PRO 76 HG3 -0.07 0.09 0.03 -0.04 2.03 2.04 1upnB1 PRO 76 HD2 -0.31 0.13 0.31 -0.04 3.68 3.77 1upnB1 PRO 76 HD3 -0.13 0.15 0.35 -0.04 3.65 3.98 1upnB1 GLY 77 H -0.69 0.24 0.19 -0.55 8.43 7.63 1upnB1 GLY 77 HA2 -0.52 0.13 0.42 -0.51 4.01 3.53 1upnB1 GLY 77 HA3 0.06 0.09 0.65 -0.51 4.01 4.31 1upnB1 TRP 78 H 0.50 0.57 0.37 -0.55 7.97 8.86 1upnB1 TRP 78 HA -0.29 0.22 0.88 -0.75 4.62 4.68 1upnB1 TRP 78 HB2 -0.12 -0.08 -0.01 -0.04 3.23 2.98 1upnB1 TRP 78 HB3 -0.75 0.10 0.11 -0.04 3.23 2.64 1upnB1 TRP 78 HD1 -0.33 0.09 -0.06 -0.04 7.22 6.88 1upnB1 TRP 78 HE1 -0.05 -0.05 -0.01 -0.04 10.20 10.05 1upnB1 TRP 78 HE3 -0.00 0.23 0.02 -0.04 7.59 7.79 1upnB1 TRP 78 HZ2 0.06 0.20 -0.06 -0.04 7.44 7.61 1upnB1 TRP 78 HZ3 -0.40 -0.01 -0.19 -0.04 7.13 6.50 1upnB1 TRP 78 HH2 -0.32 -0.05 -0.07 -0.04 7.19 6.71 1upnB1 TRP 79 H -0.59 0.53 0.30 -0.55 7.97 7.67 1upnB1 TRP 79 HA 0.19 0.30 0.73 -0.75 4.62 5.09 1upnB1 TRP 79 HB2 -0.01 0.09 0.10 -0.04 3.23 3.37 1upnB1 TRP 79 HB3 -0.32 -0.04 -0.25 -0.04 3.23 2.57 1upnB1 TRP 79 HD1 -0.14 -0.06 -0.40 -0.04 7.22 6.58 1upnB1 TRP 79 HE1 -0.21 0.48 0.07 -0.04 10.20 10.50 1upnB1 TRP 79 HE3 -1.76 -0.06 -0.42 -0.04 7.59 5.31 1upnB1 TRP 79 HZ2 -0.19 0.17 0.05 -0.04 7.44 7.43 1upnB1 TRP 79 HZ3 -0.69 -0.01 -0.34 -0.04 7.13 6.05 1upnB1 TRP 79 HH2 -0.21 -0.04 -0.09 -0.04 7.19 6.82 1upnB1 TRP 80 H 0.64 0.54 0.36 -0.55 7.97 8.96 1upnB1 TRP 80 HA -0.12 0.05 0.82 -0.75 4.62 4.61 1upnB1 TRP 80 HB2 0.10 -0.09 0.07 -0.04 3.23 3.27 1upnB1 TRP 80 HB3 -0.39 0.17 0.04 -0.04 3.23 3.01 1upnB1 TRP 80 HD1 -0.20 0.23 0.01 -0.04 7.22 7.21 1upnB1 TRP 80 HE1 -0.09 0.01 -0.27 -0.04 10.20 9.80 1upnB1 TRP 80 HE3 0.14 0.06 -0.25 -0.04 7.59 7.50 1upnB1 TRP 80 HZ2 -0.14 0.12 -0.03 -0.04 7.44 7.35 1upnB1 TRP 80 HZ3 0.04 -0.05 -0.25 -0.04 7.13 6.83 1upnB1 TRP 80 HH2 -0.30 -0.05 -0.14 -0.04 7.19 6.66 1upnB1 LYS 81 H -0.07 0.09 0.23 -0.55 8.42 8.12 1upnB1 LYS 81 HA -0.09 0.11 0.70 -0.75 4.32 4.29 1upnB1 LYS 81 HB2 -0.39 -0.04 0.08 -0.04 1.87 1.47 1upnB1 LYS 81 HB3 -0.68 -0.09 0.01 -0.04 1.79 0.99 1upnB1 LYS 81 HG2 -0.02 0.14 -0.01 -0.04 1.46 1.53 1upnB1 LYS 81 HG3 -0.60 -0.06 -0.11 -0.04 1.46 0.65 1upnB1 LYS 81 HD2 -0.12 -0.05 -0.03 -0.04 1.69 1.44 1upnB1 LYS 81 HD3 0.00 -0.01 -0.13 -0.04 1.68 1.50 1upnB1 LYS 81 HE2 0.03 0.13 0.00 -0.04 2.99 3.11 1upnB1 LYS 81 HE3 -0.02 -0.09 -0.04 -0.04 2.99 2.80 1upnB1 PHE 82 H -0.23 0.10 0.18 -0.55 8.34 7.84 1upnB1 PHE 82 HA -0.23 0.91 3.43 -0.75 4.62 7.98 1upnB1 PHE 82 HB2 -1.56 0.16 -0.02 -0.04 3.15 1.70 1upnB1 PHE 82 HB3 -0.96 -0.04 -0.14 -0.04 3.06 1.88 1upnB1 PHE 82 HD2 -0.45 -0.02 -0.30 -0.04 7.28 6.48 1upnB1 PHE 82 HE2 -0.24 -0.04 -0.18 -0.04 7.38 6.88 1upnB1 PHE 82 HZ -0.38 -0.03 -0.17 -0.04 7.32 6.70 1upnB1 PRO 83 HA 0.22 0.02 0.21 -0.51 4.44 4.38 1upnB1 PRO 83 HB2 0.06 0.05 0.12 -0.04 2.28 2.47 1upnB1 PRO 83 HB3 0.22 -0.02 0.14 -0.04 2.02 2.31 1upnB1 PRO 83 HG2 0.06 0.10 0.09 -0.04 2.03 2.24 1upnB1 PRO 83 HG3 0.04 0.19 0.24 -0.04 2.03 2.46 1upnB1 PRO 83 HD2 0.06 -0.01 0.22 -0.04 3.68 3.91 1upnB1 PRO 83 HD3 0.01 -0.08 0.35 -0.04 3.65 3.89 1upnB1 ASP 84 H 0.06 -0.00 -0.41 -0.55 8.40 7.50 1upnB1 ASP 84 HA -0.02 -0.08 0.38 -0.75 4.63 4.15 1upnB1 ASP 84 HB2 0.18 0.10 0.03 -0.04 2.71 2.98 1upnB1 ASP 84 HB3 0.06 -0.03 -0.07 -0.04 2.70 2.62 1upnB1 ALA 85 H -0.02 -0.20 0.23 -0.55 8.40 7.87 1upnB1 ALA 85 HA -0.08 -0.17 0.22 -0.75 4.34 3.56 1upnB1 ALA 85 HB3 -0.51 0.06 0.16 -0.04 1.41 1.07 1upnB1 LEU 86 H -0.02 0.49 0.03 -0.55 8.37 8.33 1upnB1 LEU 86 HA -0.02 0.15 0.76 -0.75 4.35 4.48 1upnB1 LEU 86 HB2 0.21 0.27 0.04 -0.04 1.64 2.12 1upnB1 LEU 86 HB3 0.03 -0.08 0.12 -0.04 1.64 1.67 1upnB1 LEU 86 HG 0.15 0.10 -0.24 -0.04 1.64 1.61 1upnB1 LEU 86 HD13 -0.13 -0.01 -0.09 -0.04 0.93 0.66 1upnB1 LEU 86 HD23 0.03 0.02 -0.00 -0.04 0.89 0.89 1upnB1 LYS 87 H 0.04 -0.21 0.15 -0.55 8.42 7.85 1upnB1 LYS 87 HA 0.06 0.17 0.30 -0.75 4.32 4.10 1upnB1 LYS 87 HB2 0.18 0.07 0.08 -0.04 1.87 2.17 1upnB1 LYS 87 HB3 -0.04 0.07 0.10 -0.04 1.79 1.88 1upnB1 LYS 87 HG2 0.08 -0.32 0.11 -0.04 1.46 1.29 1upnB1 LYS 87 HG3 0.17 0.06 -0.20 -0.04 1.46 1.45 1upnB1 LYS 87 HD2 0.32 0.04 -0.06 -0.04 1.69 1.95 1upnB1 LYS 87 HD3 0.23 0.05 -0.01 -0.04 1.68 1.91 1upnB1 LYS 87 HE2 0.09 -0.09 -0.04 -0.04 2.99 2.91 1upnB1 LYS 87 HE3 0.14 0.03 -0.07 -0.04 2.99 3.04 1upnB1 ASP 88 H 0.07 0.06 -0.59 -0.55 8.40 7.40 1upnB1 ASP 88 HA 0.13 0.27 0.91 -0.75 4.63 5.19 1upnB1 ASP 88 HB2 0.07 -0.01 -0.02 -0.04 2.71 2.71 1upnB1 ASP 88 HB3 0.06 0.01 0.16 -0.04 2.70 2.89 1upnB1 MET 89 H 0.01 0.57 -0.17 -0.55 8.47 8.34 1upnB1 MET 89 HA -0.05 0.11 0.76 -0.75 4.52 4.59 1upnB1 MET 89 HB2 -0.45 0.14 0.26 -0.04 2.15 2.05 1upnB1 MET 89 HB3 -1.23 0.01 0.09 -0.04 2.03 0.85 1upnB1 MET 89 HG2 -0.08 -0.15 -0.01 -0.04 2.63 2.35 1upnB1 MET 89 HG3 -0.19 0.07 0.07 -0.04 2.56 2.48 1upnB1 MET 89 HE3 0.05 0.03 -0.07 -0.04 2.10 2.08 1upnB1 GLY 90 H 0.07 0.25 0.18 -0.55 8.43 8.39 1upnB1 GLY 90 HA2 0.11 0.08 0.35 -0.51 4.01 4.04 1upnB1 GLY 90 HA3 0.23 0.03 0.38 -0.51 4.01 4.14 1upnB1 LEU 91 H 0.21 0.27 0.22 -0.55 8.37 8.52 1upnB1 LEU 91 HA 0.10 0.05 0.54 -0.75 4.35 4.28 1upnB1 LEU 91 HB2 0.15 0.24 0.04 -0.04 1.64 2.03 1upnB1 LEU 91 HB3 0.09 -0.04 0.01 -0.04 1.64 1.66 1upnB1 LEU 91 HG 0.09 -0.06 -0.01 -0.04 1.64 1.63 1upnB1 LEU 91 HD13 0.07 0.02 0.02 -0.04 0.93 1.00 1upnB1 LEU 91 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 1upnB1 PHE 92 H 0.30 0.27 -0.05 -0.55 8.34 8.31 1upnB1 PHE 92 HA 0.15 0.01 0.40 -0.75 4.62 4.43 1upnB1 PHE 92 HB2 0.21 0.09 0.18 -0.04 3.15 3.59 1upnB1 PHE 92 HB3 -0.16 0.15 0.14 -0.04 3.06 3.15 1upnB1 PHE 92 HD2 0.10 0.05 -0.11 -0.04 7.28 7.27 1upnB1 PHE 92 HE2 0.09 0.01 -0.09 -0.04 7.38 7.35 1upnB1 PHE 92 HZ 0.24 -0.02 -0.09 -0.04 7.32 7.41 1upnB1 GLY 93 H 0.12 0.53 -0.31 -0.55 8.43 8.23 1upnB1 GLY 93 HA2 0.00 0.03 0.41 -0.51 4.01 3.95 1upnB1 GLY 93 HA3 0.14 0.10 -0.00 -0.51 4.01 3.73 1upnB1 GLN 94 H 0.10 0.35 -0.19 -0.55 8.47 8.18 1upnB1 GLN 94 HA 0.22 0.03 0.38 -0.75 4.36 4.24 1upnB1 GLN 94 HB2 0.08 0.01 0.12 -0.04 2.15 2.33 1upnB1 GLN 94 HB3 0.15 -0.02 -0.03 -0.04 2.02 2.07 1upnB1 GLN 94 HG2 0.09 0.20 -0.00 -0.04 2.40 2.64 1upnB1 GLN 94 HG3 0.08 -0.05 -0.04 -0.04 2.39 2.34 1upnB1 GLN 94 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.84 1upnB1 GLN 94 HE22 0.03 0.03 -0.05 -0.04 7.69 7.66 1upnB1 ASN 95 H -0.07 0.62 -0.25 -0.55 8.53 8.29 1upnB1 ASN 95 HA -0.03 -0.01 0.34 -0.75 4.76 4.30 1upnB1 ASN 95 HB2 -0.53 0.17 0.10 -0.04 2.88 2.57 1upnB1 ASN 95 HB3 -1.90 -0.03 -0.06 -0.04 2.79 0.75 1upnB1 ASN 95 HD21 -0.02 -0.10 -0.06 -0.04 7.03 6.81 1upnB1 ASN 95 HD22 -0.05 0.35 -0.01 -0.04 7.74 7.99 1upnB1 MET 96 H -0.18 0.30 -0.53 -0.55 8.47 7.51 1upnB1 MET 96 HA -0.08 -0.01 0.35 -0.75 4.52 4.02 1upnB1 MET 96 HB2 -0.21 0.23 0.22 -0.04 2.15 2.35 1upnB1 MET 96 HB3 -0.61 -0.08 -0.09 -0.04 2.03 1.20 1upnB1 MET 96 HG2 -0.33 -0.10 -0.03 -0.04 2.63 2.12 1upnB1 MET 96 HG3 -0.53 0.10 -0.01 -0.04 2.56 2.09 1upnB1 MET 96 HE3 -0.88 -0.03 -0.20 -0.04 2.10 0.95 1upnB1 TYR 97 H 0.26 0.48 -0.05 -0.55 8.29 8.43 1upnB1 TYR 97 HA 0.34 -0.00 0.39 -0.75 4.56 4.53 1upnB1 TYR 97 HB2 -0.02 0.09 0.20 -0.04 3.06 3.28 1upnB1 TYR 97 HB3 -0.22 -0.13 0.06 -0.04 2.98 2.65 1upnB1 TYR 97 HD2 -0.00 0.19 0.01 -0.04 7.15 7.31 1upnB1 TYR 97 HE2 0.01 0.11 -0.05 -0.04 6.85 6.88 1upnB1 TYR 98 H 0.23 0.43 -0.22 -0.55 8.29 8.18 1upnB1 TYR 98 HA 0.01 0.11 0.43 -0.75 4.56 4.36 1upnB1 TYR 98 HB2 -0.15 0.06 0.03 -0.04 3.06 2.96 1upnB1 TYR 98 HB3 -0.30 -0.08 0.05 -0.04 2.98 2.61 1upnB1 TYR 98 HD2 -0.03 0.30 0.04 -0.04 7.15 7.42 1upnB1 TYR 98 HE2 -0.02 -0.06 0.01 -0.04 6.85 6.74 1upnB1 HIS 99 H 0.19 0.40 -0.29 -0.55 8.41 8.17 1upnB1 HIS 99 HA 0.15 0.25 1.06 -0.75 4.63 5.33 1upnB1 HIS 99 HB2 0.13 0.07 0.01 -0.04 3.26 3.44 1upnB1 HIS 99 HB3 0.15 0.12 0.03 -0.04 3.20 3.46 1upnB1 HIS 99 HD2 0.10 -0.16 -0.58 -0.04 6.97 6.29 1upnB1 HIS 99 HE1 -0.13 -0.07 -0.08 -0.04 7.75 7.43 1upnB1 TYR 100 H 0.34 0.50 0.37 -0.55 8.29 8.95 1upnB1 TYR 100 HA 0.10 0.03 0.58 -0.75 4.56 4.52 1upnB1 TYR 100 HB2 0.07 0.01 0.14 -0.04 3.06 3.24 1upnB1 TYR 100 HB3 0.09 0.04 0.31 -0.04 2.98 3.39 1upnB1 TYR 100 HD2 0.06 -0.02 0.03 -0.04 7.15 7.18 1upnB1 TYR 100 HE2 0.04 -0.03 -0.03 -0.04 6.85 6.79 1upnB1 LEU 101 H 0.11 0.52 0.18 -0.55 8.37 8.64 1upnB1 LEU 101 HA -0.19 0.24 0.88 -0.75 4.35 4.52 1upnB1 LEU 101 HB2 -0.09 -0.10 0.01 -0.04 1.64 1.43 1upnB1 LEU 101 HB3 -0.17 0.01 -0.07 -0.04 1.64 1.38 1upnB1 LEU 101 HG -0.82 -0.04 -0.23 -0.04 1.64 0.50 1upnB1 LEU 101 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.66 1upnB1 LEU 101 HD23 -0.59 0.04 -0.27 -0.04 0.89 0.03 1upnB1 GLY 102 H -0.10 0.74 0.45 -0.55 8.43 8.98 1upnB1 GLY 102 HA2 -0.26 0.26 1.02 -0.51 4.01 4.52 1upnB1 GLY 102 HA3 -0.12 -0.01 0.32 -0.51 4.01 3.69 1upnB1 ARG 103 H -0.46 0.38 0.33 -0.55 8.46 8.16 1upnB1 ARG 103 HA -0.56 0.07 0.76 -0.75 4.34 3.85 1upnB1 ARG 103 HB2 -0.51 0.03 -0.05 -0.04 1.90 1.33 1upnB1 ARG 103 HB3 -0.36 -0.03 0.16 -0.04 1.80 1.52 1upnB1 ARG 103 HG2 -0.55 0.02 -0.13 -0.04 1.67 0.97 1upnB1 ARG 103 HG3 -1.54 0.05 0.11 -0.04 1.67 0.25 1upnB1 ARG 103 HD2 -0.26 -0.06 0.04 -0.04 3.22 2.90 1upnB1 ARG 103 HD3 -0.20 -0.08 0.05 -0.04 3.22 2.95 1upnB1 ALA 104 H -0.12 0.28 0.22 -0.55 8.40 8.24 1upnB1 ALA 104 HA -0.25 0.27 0.51 -0.75 4.34 4.12 1upnB1 ALA 104 HB3 -0.19 -0.00 -0.07 -0.04 1.41 1.10 1upnB1 GLY 105 H -0.37 0.59 0.31 -0.55 8.43 8.42 1upnB1 GLY 105 HA2 -0.17 0.19 0.73 -0.51 4.01 4.25 1upnB1 GLY 105 HA3 -0.23 0.01 0.42 -0.51 4.01 3.69 1upnB1 TYR 106 H -0.12 0.62 0.31 -0.55 8.29 8.56 1upnB1 TYR 106 HA -0.14 0.29 0.81 -0.75 4.56 4.77 1upnB1 TYR 106 HB2 -0.15 -0.05 -0.15 -0.04 3.06 2.68 1upnB1 TYR 106 HB3 -0.15 0.00 -0.20 -0.04 2.98 2.59 1upnB1 TYR 106 HD2 -0.02 -0.01 -0.32 -0.04 7.15 6.76 1upnB1 TYR 106 HE2 0.04 0.01 -0.18 -0.04 6.85 6.68 1upnB1 THR 107 H -0.02 0.53 0.23 -0.55 8.28 8.47 1upnB1 THR 107 HA -0.09 0.18 0.97 -0.75 4.39 4.70 1upnB1 THR 107 HB -0.02 -0.02 0.11 -0.04 4.32 4.35 1upnB1 THR 107 HG23 0.22 -0.01 -0.26 -0.04 1.22 1.13 1upnB1 ILE 108 H -0.06 0.93 0.31 -0.55 8.25 8.89 1upnB1 ILE 108 HA -0.03 0.18 0.99 -0.75 4.18 4.56 1upnB1 ILE 108 HB -0.12 0.01 0.11 -0.04 1.89 1.85 1upnB1 ILE 108 HG12 -0.30 0.02 -0.18 -0.04 1.49 0.98 1upnB1 ILE 108 HG13 -0.14 -0.08 -0.42 -0.04 1.21 0.53 1upnB1 ILE 108 HG23 -0.15 -0.01 -0.21 -0.04 0.93 0.52 1upnB1 ILE 108 HD13 -0.20 0.00 -0.20 -0.04 0.88 0.45 1upnB1 HIS 109 H 0.03 0.75 0.26 -0.55 8.41 8.91 1upnB1 HIS 109 HA -0.08 0.35 1.06 -0.75 4.63 5.20 1upnB1 HIS 109 HB2 -0.10 -0.04 -0.20 -0.04 3.26 2.88 1upnB1 HIS 109 HB3 -0.19 -0.02 0.12 -0.04 3.20 3.07 1upnB1 HIS 109 HD2 -0.22 -0.05 -0.10 -0.04 6.97 6.56 1upnB1 HIS 109 HE1 -0.06 -0.03 -0.23 -0.04 7.75 7.39 1upnB1 VAL 110 H -0.21 0.46 0.19 -0.55 8.24 8.14 1upnB1 VAL 110 HA -0.22 0.21 0.89 -0.75 4.13 4.25 1upnB1 VAL 110 HB -0.14 -0.06 0.08 -0.04 2.12 1.96 1upnB1 VAL 110 HG13 -0.13 0.00 -0.25 -0.04 0.97 0.55 1upnB1 VAL 110 HG23 -0.14 -0.01 -0.15 -0.04 0.95 0.61 1upnB1 GLN 111 H -0.20 0.83 0.41 -0.55 8.47 8.96 1upnB1 GLN 111 HA -0.21 0.19 1.07 -0.75 4.36 4.66 1upnB1 GLN 111 HB2 -0.11 -0.06 0.16 -0.04 2.15 2.09 1upnB1 GLN 111 HB3 -0.09 0.01 0.05 -0.04 2.02 1.94 1upnB1 GLN 111 HG2 -0.13 0.01 -0.09 -0.04 2.40 2.14 1upnB1 GLN 111 HG3 -0.50 -0.05 -0.46 -0.04 2.39 1.34 1upnB1 GLN 111 HE21 -0.05 -0.09 -0.15 -0.04 6.97 6.64 1upnB1 GLN 111 HE22 -0.14 0.35 0.04 -0.04 7.69 7.91 1upnB1 CYS 112 H -0.05 0.66 0.11 -0.55 8.50 8.68 1upnB1 CYS 112 HA -0.02 0.17 0.62 -0.75 4.58 4.60 1upnB1 CYS 112 HB2 -0.00 -0.02 -0.18 -0.04 2.97 2.73 1upnB1 CYS 112 HB3 0.07 -0.08 -0.06 -0.04 2.97 2.87 1upnB1 ASN 113 H -0.02 0.17 0.15 -0.55 8.53 8.28 1upnB1 ASN 113 HA 0.01 0.19 0.98 -0.75 4.76 5.17 1upnB1 ASN 113 HB2 -0.02 0.05 0.07 -0.04 2.88 2.95 1upnB1 ASN 113 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.78 1upnB1 ASN 113 HD21 -0.03 -0.03 -0.00 -0.04 7.03 6.93 1upnB1 ASN 113 HD22 -0.04 0.09 -0.14 -0.04 7.74 7.60 1upnB1 ALA 114 H -0.03 0.14 0.00 -0.55 8.40 7.97 1upnB1 ALA 114 HA -0.29 0.18 0.65 -0.75 4.34 4.13 1upnB1 ALA 114 HB3 -0.24 0.03 0.01 -0.04 1.41 1.16 1upnB1 SER 115 H -0.01 0.22 0.19 -0.55 8.46 8.31 1upnB1 SER 115 HA 0.07 0.25 0.84 -0.75 4.49 4.90 1upnB1 SER 115 HB2 0.15 0.02 0.12 -0.04 3.95 4.20 1upnB1 SER 115 HB3 0.12 0.10 -0.21 -0.04 3.93 3.90 1upnB1 LYS 116 H 0.19 0.18 0.15 -0.55 8.42 8.38 1upnB1 LYS 116 HA 0.05 0.19 0.36 -0.75 4.32 4.17 1upnB1 LYS 116 HB2 0.17 -0.04 0.05 -0.04 1.87 2.01 1upnB1 LYS 116 HB3 -0.05 0.05 0.17 -0.04 1.79 1.92 1upnB1 LYS 116 HG2 0.10 -0.07 0.12 -0.04 1.46 1.58 1upnB1 LYS 116 HG3 0.09 -0.00 0.06 -0.04 1.46 1.57 1upnB1 LYS 116 HD2 0.01 0.03 0.07 -0.04 1.69 1.76 1upnB1 LYS 116 HD3 0.04 0.06 -0.01 -0.04 1.68 1.73 1upnB1 LYS 116 HE2 0.02 0.07 0.00 -0.04 2.99 3.04 1upnB1 LYS 116 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 1upnB1 PHE 117 H 0.45 -0.09 -0.63 -0.55 8.34 7.52 1upnB1 PHE 117 HA -0.02 0.29 1.00 -0.75 4.62 5.13 1upnB1 PHE 117 HB2 -0.08 -0.04 -0.00 -0.04 3.15 2.99 1upnB1 PHE 117 HB3 -0.10 -0.05 0.18 -0.04 3.06 3.04 1upnB1 PHE 117 HD2 -0.03 -0.10 -0.06 -0.04 7.28 7.04 1upnB1 PHE 117 HE2 -0.02 -0.00 -0.03 -0.04 7.38 7.29 1upnB1 PHE 117 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25 1upnB1 HIS 118 H 0.26 0.49 -0.05 -0.55 8.41 8.56 1upnB1 HIS 118 HA 0.08 0.24 0.98 -0.75 4.63 5.18 1upnB1 HIS 118 HB2 0.02 -0.12 0.17 -0.04 3.26 3.30 1upnB1 HIS 118 HB3 -0.02 0.06 0.10 -0.04 3.20 3.30 1upnB1 HIS 118 HD2 -0.02 0.03 -0.02 -0.04 6.97 6.92 1upnB1 HIS 118 HE1 -0.11 -0.03 -0.06 -0.04 7.75 7.50 1upnB1 GLN 119 H 0.07 0.47 0.37 -0.55 8.47 8.83 1upnB1 GLN 119 HA 0.06 0.06 0.64 -0.75 4.36 4.36 1upnB1 GLN 119 HB2 0.02 -0.06 0.05 -0.04 2.15 2.12 1upnB1 GLN 119 HB3 0.01 0.09 -0.21 -0.04 2.02 1.87 1upnB1 GLN 119 HG2 -0.01 0.04 -0.04 -0.04 2.40 2.35 1upnB1 GLN 119 HG3 -0.01 0.10 -0.18 -0.04 2.39 2.26 1upnB1 GLN 119 HE21 -0.02 -0.03 -0.07 -0.04 6.97 6.80 1upnB1 GLN 119 HE22 -0.03 0.05 -0.10 -0.04 7.69 7.57 1upnB1 GLY 120 H 0.10 0.13 0.17 -0.55 8.43 8.28 1upnB1 GLY 120 HA2 0.17 0.19 0.08 -0.51 4.01 3.95 1upnB1 GLY 120 HA3 0.07 0.09 0.40 -0.51 4.01 4.06 1upnB1 CYS 121 H 0.48 0.77 0.28 -0.55 8.50 9.48 1upnB1 CYS 121 HA 0.35 0.36 1.08 -0.75 4.58 5.61 1upnB1 CYS 121 HB2 0.16 -0.02 -0.22 -0.04 2.97 2.84 1upnB1 CYS 121 HB3 0.23 -0.10 0.13 -0.04 2.97 3.19 1upnB1 LEU 122 H 0.29 0.66 0.26 -0.55 8.37 9.03 1upnB1 LEU 122 HA 0.19 0.18 0.83 -0.75 4.35 4.79 1upnB1 LEU 122 HB2 0.04 -0.07 0.02 -0.04 1.64 1.59 1upnB1 LEU 122 HB3 -0.03 0.07 -0.20 -0.04 1.64 1.44 1upnB1 LEU 122 HG -0.37 -0.01 -0.17 -0.04 1.64 1.05 1upnB1 LEU 122 HD13 -0.37 0.01 -0.18 -0.04 0.93 0.35 1upnB1 LEU 122 HD23 -0.92 0.01 -0.25 -0.04 0.89 -0.32 1upnB1 LEU 123 H 0.19 0.59 0.25 -0.55 8.37 8.86 1upnB1 LEU 123 HA -0.72 0.13 0.83 -0.75 4.35 3.84 1upnB1 LEU 123 HB2 -1.19 -0.02 0.03 -0.04 1.64 0.41 1upnB1 LEU 123 HB3 0.01 0.03 0.17 -0.04 1.64 1.81 1upnB1 LEU 123 HG -0.28 -0.01 -0.43 -0.04 1.64 0.88 1upnB1 LEU 123 HD13 -1.19 0.03 -0.14 -0.04 0.93 -0.41 1upnB1 LEU 123 HD23 -0.26 -0.01 -0.15 -0.04 0.89 0.43 1upnB1 VAL 124 H -0.28 0.74 0.26 -0.55 8.24 8.41 1upnB1 VAL 124 HA 0.00 0.29 1.00 -0.75 4.13 4.67 1upnB1 VAL 124 HB -0.08 -0.07 0.08 -0.04 2.12 2.01 1upnB1 VAL 124 HG13 -0.03 -0.00 -0.19 -0.04 0.97 0.71 1upnB1 VAL 124 HG23 -0.03 -0.01 -0.30 -0.04 0.95 0.56 1upnB1 VAL 125 H 0.04 0.60 0.26 -0.55 8.24 8.59 1upnB1 VAL 125 HA 0.00 0.32 1.24 -0.75 4.13 4.94 1upnB1 VAL 125 HB 0.04 -0.02 -0.33 -0.04 2.12 1.77 1upnB1 VAL 125 HG13 0.01 0.05 -0.20 -0.04 0.97 0.79 1upnB1 VAL 125 HG23 0.01 -0.04 -0.12 -0.04 0.95 0.76 1upnB1 CYS 126 H -0.01 0.65 0.16 -0.55 8.50 8.75 1upnB1 CYS 126 HA 0.12 0.23 0.89 -0.75 4.58 5.07 1upnB1 CYS 126 HB2 -0.20 0.03 0.10 -0.04 2.97 2.86 1upnB1 CYS 126 HB3 -0.38 -0.03 -0.11 -0.04 2.97 2.41 1upnB1 VAL 127 H 0.03 0.75 0.22 -0.55 8.24 8.69 1upnB1 VAL 127 HA -0.79 0.23 0.87 -0.75 4.13 3.69 1upnB1 VAL 127 HB -0.18 -0.11 0.13 -0.04 2.12 1.92 1upnB1 VAL 127 HG13 -0.85 0.03 -0.18 -0.04 0.97 -0.07 1upnB1 VAL 127 HG23 -0.16 0.02 -0.16 -0.04 0.95 0.61 1upnB1 PRO 128 HA 0.09 0.10 0.71 -0.51 4.44 4.83 1upnB1 PRO 128 HB2 0.01 -0.00 0.04 -0.04 2.28 2.29 1upnB1 PRO 128 HB3 0.01 0.06 0.12 -0.04 2.02 2.16 1upnB1 PRO 128 HG2 0.19 0.02 0.09 -0.04 2.03 2.29 1upnB1 PRO 128 HG3 0.03 0.02 0.03 -0.04 2.03 2.07 1upnB1 PRO 128 HD2 -0.29 0.08 0.21 -0.04 3.68 3.64 1upnB1 PRO 128 HD3 -0.19 0.37 0.30 -0.04 3.65 4.09 1upnB1 GLU 129 H 0.06 0.50 0.27 -0.55 8.60 8.88 1upnB1 GLU 129 HA 0.08 0.03 0.30 -0.75 4.29 3.95 1upnB1 GLU 129 HB2 0.04 -0.04 -0.40 -0.04 2.09 1.64 1upnB1 GLU 129 HB3 0.03 0.09 0.16 -0.04 1.99 2.23 1upnB1 GLU 129 HG2 0.06 -0.03 0.01 -0.04 2.34 2.34 1upnB1 GLU 129 HG3 0.08 -0.04 0.05 -0.04 2.34 2.39 1upnB1 ALA 130 H -0.00 0.09 -0.14 -0.55 8.40 7.79 1upnB1 ALA 130 HA -0.06 0.21 0.54 -0.75 4.34 4.27 1upnB1 ALA 130 HB3 -0.12 -0.00 0.02 -0.04 1.41 1.27 1upnB1 GLU 131 H -0.00 0.41 -0.08 -0.55 8.60 8.38 1upnB1 GLU 131 HA 0.01 -0.06 0.40 -0.75 4.29 3.89 1upnB1 GLU 131 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 1upnB1 GLU 131 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 1upnB1 GLU 131 HG2 0.00 0.08 -0.14 -0.04 2.34 2.24 1upnB1 GLU 131 HG3 0.01 -0.05 0.03 -0.04 2.34 2.28 1upnB1 MET 132 H -0.02 0.03 0.20 -0.55 8.47 8.12 1upnB1 MET 132 HA -0.07 0.42 1.00 -0.75 4.52 5.12 1upnB1 MET 132 HB2 -0.07 -0.12 0.06 -0.04 2.15 1.98 1upnB1 MET 132 HB3 -0.12 -0.02 0.06 -0.04 2.03 1.92 1upnB1 MET 132 HG2 -0.29 0.08 -0.11 -0.04 2.63 2.26 1upnB1 MET 132 HG3 -0.20 0.22 -0.26 -0.04 2.56 2.28 1upnB1 MET 132 HE3 -1.44 -0.02 -0.12 -0.04 2.10 0.48 1upnB1 GLY 133 H -0.04 0.57 0.25 -0.55 8.43 8.66 1upnB1 GLY 133 HA2 -0.00 0.11 0.67 -0.51 4.01 4.28 1upnB1 GLY 133 HA3 -0.00 0.03 0.25 -0.51 4.01 3.78 1upnB1 CYS 134 H 0.01 0.19 0.08 -0.55 8.50 8.23 1upnB1 CYS 134 HA 0.03 0.19 0.51 -0.75 4.58 4.55 1upnB1 CYS 134 HB2 0.02 -0.03 -0.11 -0.04 2.97 2.80 1upnB1 CYS 134 HB3 0.01 0.21 -0.16 -0.04 2.97 3.00 1upnB1 SER 135 H 0.03 0.45 0.04 -0.55 8.46 8.43 1upnB1 SER 135 HA 0.02 0.02 0.34 -0.75 4.49 4.11 1upnB1 SER 135 HB2 0.03 0.22 -0.13 -0.04 3.95 4.03 1upnB1 SER 135 HB3 0.02 0.00 -0.38 -0.04 3.93 3.54 1upnB1 THR 136 H 0.02 0.10 -0.08 -0.55 8.28 7.77 1upnB1 THR 136 HA 0.01 0.09 0.60 -0.75 4.39 4.33 1upnB1 THR 136 HB 0.01 -0.07 0.15 -0.04 4.32 4.37 1upnB1 THR 136 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.05 1upnB1 VAL 137 H 0.01 0.22 0.06 -0.55 8.24 7.98 1upnB1 VAL 137 HA 0.01 0.17 0.17 -0.75 4.13 3.73 1upnB1 VAL 137 HB 0.01 -0.06 0.11 -0.04 2.12 2.13 1upnB1 VAL 137 HG13 0.00 0.00 -0.15 -0.04 0.97 0.79 1upnB1 VAL 137 HG23 0.01 0.04 0.03 -0.04 0.95 0.98 1upnB1 ASP 138 H 0.01 -0.01 -0.32 -0.55 8.40 7.53 1upnB1 ASP 138 HA 0.01 0.32 1.03 -0.75 4.63 5.23 1upnB1 ASP 138 HB2 0.00 0.01 0.19 -0.04 2.71 2.88 1upnB1 ASP 138 HB3 0.00 0.01 -0.00 -0.04 2.70 2.67 1upnB1 GLY 139 H 0.01 0.52 -0.30 -0.55 8.43 8.11 1upnB1 GLY 139 HA2 0.01 0.17 0.80 -0.51 4.01 4.49 1upnB1 GLY 139 HA3 0.01 -0.11 0.32 -0.51 4.01 3.72 1upnB1 THR 140 H 0.01 0.15 0.22 -0.55 8.28 8.12 1upnB1 THR 140 HA 0.02 0.22 0.91 -0.75 4.39 4.78 1upnB1 THR 140 HB 0.02 0.04 0.09 -0.04 4.32 4.42 1upnB1 THR 140 HG23 0.01 0.01 -0.22 -0.04 1.22 0.98 1upnB1 VAL 141 H 0.03 0.17 0.08 -0.55 8.24 7.96 1upnB1 VAL 141 HA 0.04 0.03 0.49 -0.75 4.13 3.94 1upnB1 VAL 141 HB 0.06 0.01 0.06 -0.04 2.12 2.21 1upnB1 VAL 141 HG13 0.03 0.01 -0.30 -0.04 0.97 0.68 1upnB1 VAL 141 HG23 0.04 -0.00 -0.17 -0.04 0.95 0.78 1upnB1 ASN 142 H 0.06 0.39 0.28 -0.55 8.53 8.71 1upnB1 ASN 142 HA 0.05 0.15 0.63 -0.75 4.76 4.84 1upnB1 ASN 142 HB2 0.08 0.29 0.18 -0.04 2.88 3.38 1upnB1 ASN 142 HB3 0.11 -0.61 -0.10 -0.04 2.79 2.15 1upnB1 ASN 142 HD21 0.02 0.07 0.00 -0.04 7.03 7.08 1upnB1 ASN 142 HD22 0.13 0.01 -0.05 -0.04 7.74 7.79 1upnB1 GLU 143 H 0.07 0.19 0.19 -0.55 8.60 8.50 1upnB1 GLU 143 HA 0.11 0.18 0.54 -0.75 4.29 4.37 1upnB1 GLU 143 HB2 0.09 0.06 0.11 -0.04 2.09 2.31 1upnB1 GLU 143 HB3 0.08 -0.04 0.16 -0.04 1.99 2.16 1upnB1 GLU 143 HG2 0.10 0.03 0.00 -0.04 2.34 2.44 1upnB1 GLU 143 HG3 0.09 0.03 -0.13 -0.04 2.34 2.29 1upnB1 HIS 144 H 0.15 0.01 -0.04 -0.55 8.41 7.99 1upnB1 HIS 144 HA -0.00 0.27 0.40 -0.75 4.63 4.54 1upnB1 HIS 144 HB2 0.00 -0.00 0.10 -0.04 3.26 3.32 1upnB1 HIS 144 HB3 0.00 -0.06 0.03 -0.04 3.20 3.13 1upnB1 HIS 144 HD2 -0.03 -0.01 -0.23 -0.04 6.97 6.66 1upnB1 HIS 144 HE1 -0.04 0.01 -0.00 -0.04 7.75 7.67 1upnB1 GLY 145 H 0.11 -0.02 -0.34 -0.55 8.43 7.63 1upnB1 GLY 145 HA2 -0.01 0.07 0.44 -0.51 4.01 4.00 1upnB1 GLY 145 HA3 0.07 0.10 0.35 -0.51 4.01 4.02 1upnB1 LEU 146 H 0.05 0.18 -0.74 -0.55 8.37 7.32 1upnB1 LEU 146 HA 0.23 0.11 0.64 -0.75 4.35 4.57 1upnB1 LEU 146 HB2 0.10 0.13 0.20 -0.04 1.64 2.02 1upnB1 LEU 146 HB3 0.07 -0.06 -0.05 -0.04 1.64 1.56 1upnB1 LEU 146 HG 0.09 0.06 -0.03 -0.04 1.64 1.72 1upnB1 LEU 146 HD13 0.15 -0.03 -0.04 -0.04 0.93 0.97 1upnB1 LEU 146 HD23 0.07 0.01 -0.03 -0.04 0.89 0.89 1upnB1 SER 147 H -0.06 0.55 0.15 -0.55 8.46 8.55 1upnB1 SER 147 HA -0.20 0.11 0.65 -0.75 4.49 4.30 1upnB1 SER 147 HB2 -0.18 0.08 -0.00 -0.04 3.95 3.81 1upnB1 SER 147 HB3 -0.13 -0.00 -0.07 -0.04 3.93 3.69 1upnB1 GLU 148 H -0.26 0.23 0.09 -0.55 8.60 8.11 1upnB1 GLU 148 HA -0.12 0.23 0.99 -0.75 4.29 4.64 1upnB1 GLU 148 HB2 -0.25 -0.03 0.05 -0.04 2.09 1.82 1upnB1 GLU 148 HB3 -0.13 -0.04 0.19 -0.04 1.99 1.96 1upnB1 GLU 148 HG2 -0.42 0.02 -0.01 -0.04 2.34 1.88 1upnB1 GLU 148 HG3 -0.45 0.04 -0.34 -0.04 2.34 1.55 1upnB1 GLY 149 H -0.08 0.06 -0.13 -0.55 8.43 7.73 1upnB1 GLY 149 HA2 -0.03 -0.08 0.27 -0.51 4.01 3.67 1upnB1 GLY 149 HA3 0.01 -0.02 0.46 -0.51 4.01 3.95 1upnB1 GLU 150 H 0.03 0.03 0.16 -0.55 8.60 8.28 1upnB1 GLU 150 HA 0.16 0.19 0.64 -0.75 4.29 4.53 1upnB1 GLU 150 HB2 0.07 -0.03 0.25 -0.04 2.09 2.34 1upnB1 GLU 150 HB3 0.10 -0.09 0.31 -0.04 1.99 2.27 1upnB1 GLU 150 HG2 0.03 0.18 0.10 -0.04 2.34 2.62 1upnB1 GLU 150 HG3 0.04 -0.15 0.11 -0.04 2.34 2.30 1upnB1 THR 151 H 0.13 -0.01 0.16 -0.55 8.28 8.02 1upnB1 THR 151 HA 0.04 0.01 0.38 -0.75 4.39 4.07 1upnB1 THR 151 HB -0.09 0.03 0.15 -0.04 4.32 4.37 1upnB1 THR 151 HG23 -0.01 -0.05 -0.05 -0.04 1.22 1.07 1upnB1 ALA 152 H -0.33 0.03 0.13 -0.55 8.40 7.68 1upnB1 ALA 152 HA -1.13 0.06 0.46 -0.75 4.34 2.98 1upnB1 ALA 152 HB3 -1.33 0.03 0.16 -0.04 1.41 0.23 1upnB1 LYS 153 H -1.22 0.40 0.30 -0.55 8.42 7.35 1upnB1 LYS 153 HA -0.75 0.05 0.58 -0.75 4.32 3.45 1upnB1 LYS 153 HB2 -3.48 0.00 0.03 -0.04 1.87 -1.61 1upnB1 LYS 153 HB3 -1.70 0.05 0.05 -0.04 1.79 0.15 1upnB1 LYS 153 HG2 -0.76 -0.20 -0.10 -0.04 1.46 0.35 1upnB1 LYS 153 HG3 -0.87 0.13 -0.13 -0.04 1.46 0.55 1upnB1 LYS 153 HD2 -0.41 -0.05 -0.42 -0.04 1.69 0.76 1upnB1 LYS 153 HD3 -0.34 0.22 -0.40 -0.04 1.68 1.12 1upnB1 LYS 153 HE2 -0.54 -0.02 0.03 -0.04 2.99 2.42 1upnB1 LYS 153 HE3 -0.47 -0.06 -0.09 -0.04 2.99 2.33 1upnB1 LYS 154 H -0.59 0.13 0.21 -0.55 8.42 7.63 1upnB1 LYS 154 HA -0.48 0.25 1.17 -0.75 4.32 4.50 1upnB1 LYS 154 HB2 -0.24 -0.08 0.17 -0.04 1.87 1.68 1upnB1 LYS 154 HB3 -0.31 0.12 0.21 -0.04 1.79 1.77 1upnB1 LYS 154 HG2 -0.17 0.07 0.01 -0.04 1.46 1.32 1upnB1 LYS 154 HG3 -0.23 -0.00 -0.05 -0.04 1.46 1.13 1upnB1 LYS 154 HD2 -0.11 -0.05 0.06 -0.04 1.69 1.55 1upnB1 LYS 154 HD3 -0.11 -0.00 0.08 -0.04 1.68 1.60 1upnB1 LYS 154 HE2 0.12 0.01 0.03 -0.04 2.99 3.11 1upnB1 LYS 154 HE3 -0.02 0.04 0.02 -0.04 2.99 2.98 1upnB1 PHE 155 H -0.12 0.34 -0.08 -0.55 8.34 7.92 1upnB1 PHE 155 HA 0.22 0.11 0.55 -0.75 4.62 4.74 1upnB1 PHE 155 HB2 -0.12 -0.04 -0.20 -0.04 3.15 2.75 1upnB1 PHE 155 HB3 -0.03 -0.05 0.01 -0.04 3.06 2.96 1upnB1 PHE 155 HD2 0.08 -0.03 -0.22 -0.04 7.28 7.08 1upnB1 PHE 155 HE2 -0.02 0.02 -0.30 -0.04 7.38 7.03 1upnB1 PHE 155 HZ -0.12 0.08 -0.15 -0.04 7.32 7.08 1upnB1 SER 156 H 0.22 0.76 0.42 -0.55 8.46 9.31 1upnB1 SER 156 HA -0.01 0.21 1.06 -0.75 4.49 4.99 1upnB1 SER 156 HB2 0.02 0.06 -0.09 -0.04 3.95 3.90 1upnB1 SER 156 HB3 0.07 0.04 -0.12 -0.04 3.93 3.88 1upnB1 ALA 157 H -0.02 0.18 0.20 -0.55 8.40 8.21 1upnB1 ALA 157 HA -0.04 0.11 0.73 -0.75 4.34 4.39 1upnB1 ALA 157 HB3 -0.03 0.03 0.14 -0.04 1.41 1.51 1upnB1 THR 158 H -0.00 0.09 -0.10 -0.55 8.28 7.71 1upnB1 THR 158 HA -0.01 0.23 0.95 -0.75 4.39 4.81 1upnB1 THR 158 HB 0.00 0.19 -0.04 -0.04 4.32 4.43 1upnB1 THR 158 HG23 -0.01 0.00 0.02 -0.04 1.22 1.19 1upnB1 GLY 159 H 0.00 0.11 0.11 -0.55 8.43 8.11 1upnB1 GLY 159 HA2 0.01 -0.01 0.41 -0.51 4.01 3.91 1upnB1 GLY 159 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 1upnB1 THR 160 H 0.03 0.06 0.18 -0.55 8.28 8.00 1upnB1 THR 160 HA 0.02 0.21 0.93 -0.75 4.39 4.79 1upnB1 THR 160 HB 0.03 0.11 0.09 -0.04 4.32 4.51 1upnB1 THR 160 HG23 0.03 0.03 -0.07 -0.04 1.22 1.18 1upnB1 ASN 161 H 0.01 0.21 0.16 -0.55 8.53 8.37 1upnB1 ASN 161 HA 0.01 0.21 0.70 -0.75 4.76 4.94 1upnB1 ASN 161 HB2 0.01 0.01 -0.08 -0.04 2.88 2.77 1upnB1 ASN 161 HB3 0.01 -0.08 0.08 -0.04 2.79 2.76 1upnB1 ASN 161 HD21 0.01 0.06 -0.12 -0.04 7.03 6.94 1upnB1 ASN 161 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 1upnB1 GLY 162 H 0.01 0.09 -0.02 -0.55 8.43 7.96 1upnB1 GLY 162 HA2 0.01 -0.02 0.40 -0.51 4.01 3.89 1upnB1 GLY 162 HA3 0.02 0.31 0.97 -0.51 4.01 4.79 1upnB1 THR 163 H 0.01 0.16 0.18 -0.55 8.28 8.08 1upnB1 THR 163 HA 0.02 0.04 0.64 -0.75 4.39 4.34 1upnB1 THR 163 HB 0.01 0.09 0.02 -0.04 4.32 4.40 1upnB1 THR 163 HG23 0.01 0.00 0.06 -0.04 1.22 1.25 1upnB1 ASN 164 H 0.02 0.18 0.10 -0.55 8.53 8.29 1upnB1 ASN 164 HA 0.04 0.25 0.45 -0.75 4.76 4.74 1upnB1 ASN 164 HB2 0.04 0.16 0.16 -0.04 2.88 3.20 1upnB1 ASN 164 HB3 0.05 -0.16 0.06 -0.04 2.79 2.69 1upnB1 ASN 164 HD21 0.01 -0.03 -0.10 -0.04 7.03 6.86 1upnB1 ASN 164 HD22 0.01 0.05 -0.08 -0.04 7.74 7.68 1upnB1 THR 165 H 0.04 0.17 -0.81 -0.55 8.28 7.14 1upnB1 THR 165 HA 0.07 0.09 0.69 -0.75 4.39 4.48 1upnB1 THR 165 HB 0.05 0.11 0.02 -0.04 4.32 4.46 1upnB1 THR 165 HG23 0.05 0.01 -0.03 -0.04 1.22 1.20 1upnB1 VAL 166 H 0.12 0.23 0.13 -0.55 8.24 8.18 1upnB1 VAL 166 HA 0.05 0.22 0.51 -0.75 4.13 4.16 1upnB1 VAL 166 HB 0.31 0.01 0.07 -0.04 2.12 2.47 1upnB1 VAL 166 HG13 -0.08 0.01 -0.30 -0.04 0.97 0.57 1upnB1 VAL 166 HG23 0.10 0.01 -0.13 -0.04 0.95 0.89 1upnB1 GLN 167 H 0.03 0.57 -0.06 -0.55 8.47 8.46 1upnB1 GLN 167 HA 0.04 -0.02 0.37 -0.75 4.36 4.01 1upnB1 GLN 167 HB2 0.02 0.17 -0.34 -0.04 2.15 1.96 1upnB1 GLN 167 HB3 0.02 0.02 -0.06 -0.04 2.02 1.96 1upnB1 GLN 167 HG2 0.01 0.07 -0.02 -0.04 2.40 2.43 1upnB1 GLN 167 HG3 0.02 -0.11 -0.07 -0.04 2.39 2.19 1upnB1 GLN 167 HE21 0.02 0.01 0.17 -0.04 6.97 7.13 1upnB1 GLN 167 HE22 0.02 0.13 0.10 -0.04 7.69 7.89 1upnB1 SER 168 H 0.10 0.25 0.16 -0.55 8.46 8.41 1upnB1 SER 168 HA 0.18 0.25 0.79 -0.75 4.49 4.96 1upnB1 SER 168 HB2 0.39 -0.12 0.21 -0.04 3.95 4.39 1upnB1 SER 168 HB3 0.34 0.07 -0.11 -0.04 3.93 4.19 1upnB1 ILE 169 H 0.06 0.14 -0.30 -0.55 8.25 7.60 1upnB1 ILE 169 HA 0.03 0.36 0.46 -0.75 4.18 4.27 1upnB1 ILE 169 HB 0.01 0.07 -0.45 -0.04 1.89 1.49 1upnB1 ILE 169 HG12 -0.04 -0.19 -0.21 -0.04 1.49 1.02 1upnB1 ILE 169 HG13 -0.02 0.17 -0.31 -0.04 1.21 1.01 1upnB1 ILE 169 HG23 0.00 -0.03 -0.03 -0.04 0.93 0.83 1upnB1 ILE 169 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.70 1upnB1 VAL 170 H -0.05 0.69 0.31 -0.55 8.24 8.65 1upnB1 VAL 170 HA -0.56 0.02 0.21 -0.75 4.13 3.05 1upnB1 VAL 170 HB -0.33 0.01 -0.20 -0.04 2.12 1.56 1upnB1 VAL 170 HG13 -0.46 0.06 -0.05 -0.04 0.97 0.48 1upnB1 VAL 170 HG23 -0.14 0.04 0.08 -0.04 0.95 0.89 1upnB1 THR 171 H -0.13 0.13 -0.31 -0.55 8.28 7.42 1upnB1 THR 171 HA -0.14 0.02 0.47 -0.75 4.39 3.99 1upnB1 THR 171 HB -0.08 0.01 0.04 -0.04 4.32 4.25 1upnB1 THR 171 HG23 -0.04 -0.00 -0.14 -0.04 1.22 0.99 1upnB1 ASN 172 H -0.08 0.58 -0.29 -0.55 8.53 8.19 1upnB1 ASN 172 HA -0.04 0.54 1.10 -0.75 4.76 5.61 1upnB1 ASN 172 HB2 -0.02 0.01 0.06 -0.04 2.88 2.89 1upnB1 ASN 172 HB3 -0.02 -0.21 0.22 -0.04 2.79 2.75 1upnB1 ASN 172 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.91 1upnB1 ASN 172 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 1upnB1 ALA 173 H -0.18 0.61 -0.09 -0.55 8.40 8.19 1upnB1 ALA 173 HA -0.28 0.06 0.23 -0.75 4.34 3.59 1upnB1 ALA 173 HB3 -0.05 0.03 -0.11 -0.04 1.41 1.24 1upnB1 GLY 174 H 0.01 0.06 -0.55 -0.55 8.43 7.41 1upnB1 GLY 174 HA2 -0.01 0.22 0.27 -0.51 4.01 3.98 1upnB1 GLY 174 HA3 -0.12 0.07 0.32 -0.51 4.01 3.77 1upnB1 MET 175 H -0.02 0.40 -0.22 -0.55 8.47 8.08 1upnB1 MET 175 HA -0.03 0.24 1.00 -0.75 4.52 4.98 1upnB1 MET 175 HB2 0.01 -0.07 -0.14 -0.04 2.15 1.91 1upnB1 MET 175 HB3 0.01 -0.01 0.04 -0.04 2.03 2.03 1upnB1 MET 175 HG2 -0.06 0.27 -0.23 -0.04 2.63 2.57 1upnB1 MET 175 HG3 -0.08 0.11 -0.41 -0.04 2.56 2.14 1upnB1 MET 175 HE3 0.01 0.05 -0.10 -0.04 2.10 2.02 1upnB1 GLY 176 H -0.01 0.18 0.13 -0.55 8.43 8.18 1upnB1 GLY 176 HA2 -0.00 -0.05 0.32 -0.51 4.01 3.77 1upnB1 GLY 176 HA3 0.00 0.11 0.53 -0.51 4.01 4.15 1upnB1 VAL 177 H -0.00 0.21 -0.04 -0.55 8.24 7.86 1upnB1 VAL 177 HA 0.01 0.21 0.84 -0.75 4.13 4.44 1upnB1 VAL 177 HB 0.02 -0.10 0.01 -0.04 2.12 2.00 1upnB1 VAL 177 HG13 0.03 0.04 -0.25 -0.04 0.97 0.75 1upnB1 VAL 177 HG23 0.04 -0.01 -0.40 -0.04 0.95 0.53 1upnB1 GLY 178 H 0.01 0.17 0.07 -0.55 8.43 8.13 1upnB1 GLY 178 HA2 -0.00 0.22 0.73 -0.51 4.01 4.45 1upnB1 GLY 178 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 1upnB1 VAL 179 H -0.02 0.60 0.25 -0.55 8.24 8.52 1upnB1 VAL 179 HA 0.01 0.06 0.19 -0.75 4.13 3.64 1upnB1 VAL 179 HB -0.12 0.20 0.05 -0.04 2.12 2.21 1upnB1 VAL 179 HG13 -0.11 -0.01 -0.05 -0.04 0.97 0.76 1upnB1 VAL 179 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.77 1upnB1 GLY 180 H 0.09 0.09 -0.30 -0.55 8.43 7.76 1upnB1 GLY 180 HA2 0.40 0.10 0.30 -0.51 4.01 4.29 1upnB1 GLY 180 HA3 0.21 0.02 0.26 -0.51 4.01 3.99 1upnB1 ASN 181 H 0.05 0.67 -0.65 -0.55 8.53 8.05 1upnB1 ASN 181 HA -0.01 0.17 0.86 -0.75 4.76 5.03 1upnB1 ASN 181 HB2 0.00 0.16 0.07 -0.04 2.88 3.07 1upnB1 ASN 181 HB3 -0.04 -0.02 0.12 -0.04 2.79 2.81 1upnB1 ASN 181 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 1upnB1 ASN 181 HD22 -0.00 -0.03 0.02 -0.04 7.74 7.69 1upnB1 LEU 182 H 0.03 0.56 -0.05 -0.55 8.37 8.36 1upnB1 LEU 182 HA 0.05 0.06 0.32 -0.75 4.35 4.03 1upnB1 LEU 182 HB2 0.00 0.05 0.02 -0.04 1.64 1.67 1upnB1 LEU 182 HB3 0.09 -0.01 0.02 -0.04 1.64 1.69 1upnB1 LEU 182 HG 0.07 0.05 0.06 -0.04 1.64 1.78 1upnB1 LEU 182 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 1upnB1 LEU 182 HD23 0.22 -0.01 -0.10 -0.04 0.89 0.96 1upnB1 THR 183 H -0.14 0.03 -0.85 -0.55 8.28 6.77 1upnB1 THR 183 HA -0.70 0.19 0.42 -0.75 4.39 3.54 1upnB1 THR 183 HB -0.17 0.02 0.03 -0.04 4.32 4.15 1upnB1 THR 183 HG23 -0.28 -0.01 -0.10 -0.04 1.22 0.78 1upnB1 ILE 184 H -0.28 0.32 -0.27 -0.55 8.25 7.48 1upnB1 ILE 184 HA -0.10 0.03 0.41 -0.75 4.18 3.76 1upnB1 ILE 184 HB -0.38 0.01 -0.04 -0.04 1.89 1.43 1upnB1 ILE 184 HG12 -0.30 -0.07 0.00 -0.04 1.49 1.09 1upnB1 ILE 184 HG13 -0.24 0.01 0.08 -0.04 1.21 1.03 1upnB1 ILE 184 HG23 -0.09 -0.02 0.06 -0.04 0.93 0.83 1upnB1 ILE 184 HD13 -0.92 -0.03 -0.11 -0.04 0.88 -0.23 1upnB1 PHE 185 H -0.16 0.24 -0.61 -0.55 8.34 7.25 1upnB1 PHE 185 HA 0.02 0.14 0.86 -0.75 4.62 4.88 1upnB1 PHE 185 HB2 -0.05 0.09 0.00 -0.04 3.15 3.15 1upnB1 PHE 185 HB3 -0.01 0.28 0.10 -0.04 3.06 3.38 1upnB1 PHE 185 HD2 0.06 0.05 0.03 -0.04 7.28 7.38 1upnB1 PHE 185 HE2 0.03 -0.03 -0.05 -0.04 7.38 7.29 1upnB1 PHE 185 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.23 1upnB1 PRO 186 HA -0.12 0.03 0.43 -0.51 4.44 4.26 1upnB1 PRO 186 HB2 -0.19 -0.07 0.09 -0.04 2.28 2.07 1upnB1 PRO 186 HB3 -0.26 -0.00 0.02 -0.04 2.02 1.73 1upnB1 PRO 186 HG2 -0.41 -0.05 0.06 -0.04 2.03 1.58 1upnB1 PRO 186 HG3 -0.85 0.14 0.01 -0.04 2.03 1.29 1upnB1 PRO 186 HD2 0.02 0.30 0.30 -0.04 3.68 4.27 1upnB1 PRO 186 HD3 -0.09 0.13 0.25 -0.04 3.65 3.91 1upnB1 HIS 187 H -0.26 0.19 0.27 -0.55 8.41 8.07 1upnB1 HIS 187 HA -0.15 0.07 0.64 -0.75 4.63 4.44 1upnB1 HIS 187 HB2 -0.31 0.06 0.06 -0.04 3.26 3.02 1upnB1 HIS 187 HB3 -0.15 0.11 -0.36 -0.04 3.20 2.76 1upnB1 HIS 187 HD2 -0.78 -0.08 -0.33 -0.04 6.97 5.74 1upnB1 HIS 187 HE1 -0.03 0.05 0.05 -0.04 7.75 7.77 1upnB1 GLN 188 H -0.15 0.56 0.36 -0.55 8.47 8.69 1upnB1 GLN 188 HA -0.19 0.15 0.76 -0.75 4.36 4.32 1upnB1 GLN 188 HB2 -0.08 -0.06 -0.02 -0.04 2.15 1.95 1upnB1 GLN 188 HB3 -0.01 0.07 0.12 -0.04 2.02 2.17 1upnB1 GLN 188 HG2 -0.11 0.10 0.11 -0.04 2.40 2.46 1upnB1 GLN 188 HG3 -0.12 0.00 -0.26 -0.04 2.39 1.97 1upnB1 GLN 188 HE21 -0.00 -0.15 -0.12 -0.04 6.97 6.66 1upnB1 GLN 188 HE22 -0.03 0.08 -0.00 -0.04 7.69 7.69 1upnB1 TRP 189 H 0.24 0.16 0.20 -0.55 7.97 8.02 1upnB1 TRP 189 HA 0.03 0.31 1.11 -0.75 4.62 5.32 1upnB1 TRP 189 HB2 0.01 -0.06 0.06 -0.04 3.23 3.19 1upnB1 TRP 189 HB3 0.02 0.01 -0.06 -0.04 3.23 3.16 1upnB1 TRP 189 HD1 0.02 -0.02 -0.06 -0.04 7.22 7.12 1upnB1 TRP 189 HE1 0.08 0.04 -0.09 -0.04 10.20 10.18 1upnB1 TRP 189 HE3 -0.05 0.06 -0.40 -0.04 7.59 7.15 1upnB1 TRP 189 HZ2 -0.26 0.02 -0.08 -0.04 7.44 7.08 1upnB1 TRP 189 HZ3 -0.69 -0.01 -0.14 -0.04 7.13 6.26 1upnB1 TRP 189 HH2 -1.26 0.01 -0.08 -0.04 7.19 5.82 1upnB1 ILE 190 H 0.24 0.66 0.16 -0.55 8.25 8.76 1upnB1 ILE 190 HA 0.13 0.21 0.83 -0.75 4.18 4.60 1upnB1 ILE 190 HB 0.11 -0.09 0.06 -0.04 1.89 1.92 1upnB1 ILE 190 HG12 0.03 0.08 -0.39 -0.04 1.49 1.18 1upnB1 ILE 190 HG13 0.03 -0.05 -0.50 -0.04 1.21 0.65 1upnB1 ILE 190 HG23 0.13 0.01 -0.30 -0.04 0.93 0.72 1upnB1 ILE 190 HD13 -0.03 0.01 -0.32 -0.04 0.88 0.50 1upnB1 ASN 191 H 0.14 0.25 -0.06 -0.55 8.53 8.31 1upnB1 ASN 191 HA 0.17 0.21 0.94 -0.75 4.76 5.33 1upnB1 ASN 191 HB2 0.06 0.02 0.03 -0.04 2.88 2.96 1upnB1 ASN 191 HB3 0.06 -0.05 0.18 -0.04 2.79 2.94 1upnB1 ASN 191 HD21 -0.02 0.03 -0.02 -0.04 7.03 6.98 1upnB1 ASN 191 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.70 1upnB1 LEU 192 H 0.19 0.61 0.20 -0.55 8.37 8.83 1upnB1 LEU 192 HA 0.11 0.25 0.29 -0.75 4.35 4.25 1upnB1 LEU 192 HB2 0.10 -0.11 0.02 -0.04 1.64 1.61 1upnB1 LEU 192 HB3 0.08 -0.00 -0.12 -0.04 1.64 1.56 1upnB1 LEU 192 HG 0.30 0.07 -0.13 -0.04 1.64 1.84 1upnB1 LEU 192 HD13 -0.07 -0.03 -0.30 -0.04 0.93 0.49 1upnB1 LEU 192 HD23 0.19 0.00 -0.16 -0.04 0.89 0.88 1upnB1 ARG 193 H 0.06 0.01 -0.27 -0.55 8.46 7.70 1upnB1 ARG 193 HA 0.03 0.13 0.35 -0.75 4.34 4.10 1upnB1 ARG 193 HB2 -0.00 0.02 0.11 -0.04 1.90 1.98 1upnB1 ARG 193 HB3 0.01 -0.00 0.10 -0.04 1.80 1.87 1upnB1 ARG 193 HG2 0.02 -0.11 -0.03 -0.04 1.67 1.51 1upnB1 ARG 193 HG3 0.01 0.07 -0.31 -0.04 1.67 1.39 1upnB1 ARG 193 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.17 1upnB1 ARG 193 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1upnB1 THR 194 H 0.05 0.55 -0.18 -0.55 8.28 8.15 1upnB1 THR 194 HA 0.02 0.31 1.27 -0.75 4.39 5.23 1upnB1 THR 194 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 1upnB1 THR 194 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.01 1upnB1 ASN 195 H 0.06 0.44 0.11 -0.55 8.53 8.59 1upnB1 ASN 195 HA 0.04 0.21 0.74 -0.75 4.76 4.99 1upnB1 ASN 195 HB2 0.05 0.08 -0.39 -0.04 2.88 2.58 1upnB1 ASN 195 HB3 0.07 -0.07 0.07 -0.04 2.79 2.82 1upnB1 ASN 195 HD21 0.04 0.43 0.21 -0.04 7.03 7.66 1upnB1 ASN 195 HD22 0.04 0.09 0.16 -0.04 7.74 7.99 1upnB1 ASN 196 H 0.03 0.55 0.29 -0.55 8.53 8.85 1upnB1 ASN 196 HA 0.04 0.37 1.11 -0.75 4.76 5.52 1upnB1 ASN 196 HB2 0.01 -0.03 0.10 -0.04 2.88 2.93 1upnB1 ASN 196 HB3 0.02 -0.01 -0.09 -0.04 2.79 2.68 1upnB1 ASN 196 HD21 0.02 -0.16 -0.01 -0.04 7.03 6.84 1upnB1 ASN 196 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 1upnB1 CYS 197 H 0.01 0.25 0.15 -0.55 8.50 8.37 1upnB1 CYS 197 HA -0.11 0.20 0.59 -0.75 4.58 4.50 1upnB1 CYS 197 HB2 -0.34 0.09 0.05 -0.04 2.97 2.73 1upnB1 CYS 197 HB3 -0.07 0.06 -0.19 -0.04 2.97 2.73 1upnB1 ALA 198 H -0.20 0.64 0.29 -0.55 8.40 8.59 1upnB1 ALA 198 HA -0.02 0.12 0.82 -0.75 4.34 4.51 1upnB1 ALA 198 HB3 -0.05 -0.00 -0.14 -0.04 1.41 1.17 1upnB1 THR 199 H -0.01 0.19 0.09 -0.55 8.28 8.00 1upnB1 THR 199 HA 0.04 0.44 1.15 -0.75 4.39 5.26 1upnB1 THR 199 HB 0.04 0.00 0.14 -0.04 4.32 4.46 1upnB1 THR 199 HG23 0.04 0.01 -0.20 -0.04 1.22 1.03 1upnB1 ILE 200 H -0.06 0.66 0.29 -0.55 8.25 8.59 1upnB1 ILE 200 HA -0.13 0.25 1.04 -0.75 4.18 4.58 1upnB1 ILE 200 HB -0.14 -0.05 -0.02 -0.04 1.89 1.65 1upnB1 ILE 200 HG12 -0.13 0.04 -0.27 -0.04 1.49 1.09 1upnB1 ILE 200 HG13 -0.09 -0.17 -0.60 -0.04 1.21 0.30 1upnB1 ILE 200 HG23 -0.20 0.01 -0.30 -0.04 0.93 0.40 1upnB1 ILE 200 HD13 -0.10 0.02 -0.25 -0.04 0.88 0.51 1upnB1 VAL 201 H -0.24 0.77 0.37 -0.55 8.24 8.59 1upnB1 VAL 201 HA -0.26 0.26 1.09 -0.75 4.13 4.47 1upnB1 VAL 201 HB -0.66 -0.07 0.23 -0.04 2.12 1.59 1upnB1 VAL 201 HG13 -0.94 0.00 -0.13 -0.04 0.97 -0.14 1upnB1 VAL 201 HG23 -0.38 -0.01 -0.09 -0.04 0.95 0.43 1upnB1 MET 202 H -0.23 0.62 0.31 -0.55 8.47 8.61 1upnB1 MET 202 HA -0.26 0.12 1.01 -0.75 4.52 4.64 1upnB1 MET 202 HB2 -0.33 -0.09 0.08 -0.04 2.15 1.77 1upnB1 MET 202 HB3 -0.40 0.17 -0.03 -0.04 2.03 1.73 1upnB1 MET 202 HG2 -0.36 -0.08 -0.29 -0.04 2.63 1.86 1upnB1 MET 202 HG3 -0.81 -0.02 -0.14 -0.04 2.56 1.54 1upnB1 MET 202 HE3 -0.55 0.03 -0.08 -0.04 2.10 1.47 1upnB1 PRO 203 HA -0.12 0.01 0.64 -0.51 4.44 4.47 1upnB1 PRO 203 HB2 -0.01 0.07 -0.07 -0.04 2.28 2.22 1upnB1 PRO 203 HB3 -0.09 0.27 -0.19 -0.04 2.02 1.98 1upnB1 PRO 203 HG2 0.00 0.07 -0.10 -0.04 2.03 1.97 1upnB1 PRO 203 HG3 0.02 -0.11 0.07 -0.04 2.03 1.96 1upnB1 PRO 203 HD2 -0.10 0.05 0.31 -0.04 3.68 3.90 1upnB1 PRO 203 HD3 -0.16 0.19 0.24 -0.04 3.65 3.88 1upnB1 TYR 204 H 0.08 0.04 0.10 -0.55 8.29 7.96 1upnB1 TYR 204 HA 0.00 0.10 0.46 -0.75 4.56 4.37 1upnB1 TYR 204 HB2 -0.07 -0.01 0.02 -0.04 3.06 2.95 1upnB1 TYR 204 HB3 -0.04 -0.02 0.10 -0.04 2.98 2.98 1upnB1 TYR 204 HD2 0.00 0.12 0.02 -0.04 7.15 7.25 1upnB1 TYR 204 HE2 0.00 0.06 -0.12 -0.04 6.85 6.76 1upnB1 ILE 205 H -0.38 0.20 0.20 -0.55 8.25 7.71 1upnB1 ILE 205 HA -0.15 0.16 0.84 -0.75 4.18 4.28 1upnB1 ILE 205 HB -0.10 -0.02 0.14 -0.04 1.89 1.87 1upnB1 ILE 205 HG12 -0.05 -0.01 -0.07 -0.04 1.49 1.32 1upnB1 ILE 205 HG13 -0.05 0.13 -0.69 -0.04 1.21 0.57 1upnB1 ILE 205 HG23 -0.10 -0.01 -0.08 -0.04 0.93 0.70 1upnB1 ILE 205 HD13 0.09 -0.03 -0.01 -0.04 0.88 0.89 1upnB1 ASN 206 H -0.13 0.42 0.19 -0.55 8.53 8.47 1upnB1 ASN 206 HA -0.07 0.08 0.49 -0.75 4.76 4.50 1upnB1 ASN 206 HB2 -0.54 0.09 -0.38 -0.04 2.88 2.00 1upnB1 ASN 206 HB3 -0.07 0.19 -0.11 -0.04 2.79 2.77 1upnB1 ASN 206 HD21 0.24 -0.05 -0.05 -0.04 7.03 7.14 1upnB1 ASN 206 HD22 0.13 0.03 -0.14 -0.04 7.74 7.71 1upnB1 ASN 207 H 0.04 0.14 0.12 -0.55 8.53 8.29 1upnB1 ASN 207 HA 0.01 0.22 0.82 -0.75 4.76 5.06 1upnB1 ASN 207 HB2 0.01 0.01 0.18 -0.04 2.88 3.05 1upnB1 ASN 207 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 1upnB1 ASN 207 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.97 1upnB1 ASN 207 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1upnB1 VAL 208 H 0.07 0.20 -0.22 -0.55 8.24 7.74 1upnB1 VAL 208 HA 0.05 0.18 0.69 -0.75 4.13 4.30 1upnB1 VAL 208 HB 0.06 -0.00 0.09 -0.04 2.12 2.23 1upnB1 VAL 208 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 1upnB1 VAL 208 HG23 0.11 -0.04 -0.04 -0.04 0.95 0.94 1upnB1 PRO 209 HA 0.12 0.11 0.42 -0.51 4.44 4.57 1upnB1 PRO 209 HB2 0.01 -0.07 -0.01 -0.04 2.28 2.17 1upnB1 PRO 209 HB3 0.03 0.17 0.12 -0.04 2.02 2.31 1upnB1 PRO 209 HG2 0.02 -0.10 0.10 -0.04 2.03 2.01 1upnB1 PRO 209 HG3 0.02 0.11 0.09 -0.04 2.03 2.22 1upnB1 PRO 209 HD2 0.04 0.07 0.23 -0.04 3.68 3.98 1upnB1 PRO 209 HD3 0.04 0.19 0.15 -0.04 3.65 3.99 1upnB1 MET 210 H 0.05 0.20 -0.11 -0.55 8.47 8.06 1upnB1 MET 210 HA -0.15 0.22 0.66 -0.75 4.52 4.50 1upnB1 MET 210 HB2 -0.06 -0.13 -0.10 -0.04 2.15 1.82 1upnB1 MET 210 HB3 -0.12 -0.04 -0.01 -0.04 2.03 1.82 1upnB1 MET 210 HG2 -0.24 0.10 -0.07 -0.04 2.63 2.37 1upnB1 MET 210 HG3 -0.13 0.06 -0.29 -0.04 2.56 2.16 1upnB1 MET 210 HE3 -0.05 -0.00 -0.10 -0.04 2.10 1.91 1upnB1 ASP 211 H -0.05 0.56 0.36 -0.55 8.40 8.72 1upnB1 ASP 211 HA -0.02 0.06 0.55 -0.75 4.63 4.47 1upnB1 ASP 211 HB2 0.21 0.04 -0.40 -0.04 2.71 2.52 1upnB1 ASP 211 HB3 0.15 0.07 -0.08 -0.04 2.70 2.80 1upnB1 ASN 212 H 0.03 0.11 0.21 -0.55 8.53 8.33 1upnB1 ASN 212 HA -0.02 0.36 0.85 -0.75 4.76 5.21 1upnB1 ASN 212 HB2 0.06 0.12 0.21 -0.04 2.88 3.23 1upnB1 ASN 212 HB3 0.09 -0.08 0.22 -0.04 2.79 2.97 1upnB1 ASN 212 HD21 0.26 0.00 0.12 -0.04 7.03 7.38 1upnB1 ASN 212 HD22 0.23 0.36 0.28 -0.04 7.74 8.58 1upnB1 MET 213 H -0.03 0.31 0.18 -0.55 8.47 8.38 1upnB1 MET 213 HA -0.01 0.24 0.61 -0.75 4.52 4.60 1upnB1 MET 213 HB2 -0.30 0.07 0.03 -0.04 2.15 1.90 1upnB1 MET 213 HB3 -0.12 -0.03 0.08 -0.04 2.03 1.91 1upnB1 MET 213 HG2 0.01 0.05 -0.16 -0.04 2.63 2.49 1upnB1 MET 213 HG3 -0.04 0.05 0.03 -0.04 2.56 2.56 1upnB1 MET 213 HE3 0.22 -0.01 -0.12 -0.04 2.10 2.15 1upnB1 PHE 214 H 0.10 0.04 -0.17 -0.55 8.34 7.76 1upnB1 PHE 214 HA -0.02 0.18 0.74 -0.75 4.62 4.76 1upnB1 PHE 214 HB2 -0.03 -0.02 0.06 -0.04 3.15 3.12 1upnB1 PHE 214 HB3 -0.04 0.02 -0.07 -0.04 3.06 2.93 1upnB1 PHE 214 HD2 -0.09 0.01 -0.02 -0.04 7.28 7.13 1upnB1 PHE 214 HE2 -0.37 0.08 -0.14 -0.04 7.38 6.90 1upnB1 PHE 214 HZ -2.10 0.02 -0.11 -0.04 7.32 5.09 1upnB1 ARG 215 H 0.13 -0.00 -0.08 -0.55 8.46 7.96 1upnB1 ARG 215 HA 0.02 0.11 0.43 -0.75 4.34 4.15 1upnB1 ARG 215 HB2 0.08 -0.01 0.07 -0.04 1.90 2.00 1upnB1 ARG 215 HB3 0.09 -0.01 0.10 -0.04 1.80 1.94 1upnB1 ARG 215 HG2 0.02 0.01 -0.05 -0.04 1.67 1.61 1upnB1 ARG 215 HG3 0.01 0.01 0.07 -0.04 1.67 1.72 1upnB1 ARG 215 HD2 0.04 0.01 0.02 -0.04 3.22 3.25 1upnB1 ARG 215 HD3 0.09 -0.02 0.04 -0.04 3.22 3.29 1upnB1 HIS 216 H 0.05 0.21 -0.37 -0.55 8.41 7.75 1upnB1 HIS 216 HA -0.16 0.16 0.89 -0.75 4.63 4.76 1upnB1 HIS 216 HB2 -0.02 -0.04 -0.19 -0.04 3.26 2.97 1upnB1 HIS 216 HB3 0.00 0.10 0.08 -0.04 3.20 3.34 1upnB1 HIS 216 HD2 -0.02 -0.03 -0.17 -0.04 6.97 6.71 1upnB1 HIS 216 HE1 -0.01 -0.06 -0.00 -0.04 7.75 7.64 1upnB1 HIS 217 H -0.05 0.21 0.02 -0.55 8.41 8.04 1upnB1 HIS 217 HA -0.03 0.06 0.60 -0.75 4.63 4.51 1upnB1 HIS 217 HB2 0.03 0.03 0.14 -0.04 3.26 3.43 1upnB1 HIS 217 HB3 -0.04 -0.06 0.04 -0.04 3.20 3.10 1upnB1 HIS 217 HD2 0.04 0.03 -0.03 -0.04 6.97 6.97 1upnB1 HIS 217 HE1 0.04 0.01 -0.09 -0.04 7.75 7.66 1upnB1 ASN 218 H -0.06 0.26 0.23 -0.55 8.53 8.42 1upnB1 ASN 218 HA -0.29 0.05 0.30 -0.75 4.76 4.07 1upnB1 ASN 218 HB2 0.14 -0.03 0.16 -0.04 2.88 3.10 1upnB1 ASN 218 HB3 0.03 0.08 0.12 -0.04 2.79 2.97 1upnB1 ASN 218 HD21 0.15 0.01 0.01 -0.04 7.03 7.16 1upnB1 ASN 218 HD22 0.19 -0.03 0.10 -0.04 7.74 7.97 1upnB1 PHE 219 H -0.18 0.05 -0.10 -0.55 8.34 7.55 1upnB1 PHE 219 HA -0.02 0.06 0.59 -0.75 4.62 4.49 1upnB1 PHE 219 HB2 -0.06 0.07 -0.34 -0.04 3.15 2.79 1upnB1 PHE 219 HB3 -0.04 0.12 -0.25 -0.04 3.06 2.85 1upnB1 PHE 219 HD2 -0.00 0.04 -0.40 -0.04 7.28 6.87 1upnB1 PHE 219 HE2 -0.20 0.01 -0.24 -0.04 7.38 6.90 1upnB1 PHE 219 HZ -0.85 -0.01 -0.23 -0.04 7.32 6.19 1upnB1 THR 220 H 0.13 0.67 0.28 -0.55 8.28 8.81 1upnB1 THR 220 HA 0.07 0.28 1.21 -0.75 4.39 5.19 1upnB1 THR 220 HB -0.03 -0.01 0.10 -0.04 4.32 4.34 1upnB1 THR 220 HG23 0.02 0.05 -0.17 -0.04 1.22 1.08 1upnB1 LEU 221 H 0.37 0.57 0.31 -0.55 8.37 9.08 1upnB1 LEU 221 HA 0.25 0.31 0.92 -0.75 4.35 5.08 1upnB1 LEU 221 HB2 0.27 -0.03 -0.05 -0.04 1.64 1.80 1upnB1 LEU 221 HB3 0.50 -0.03 0.12 -0.04 1.64 2.19 1upnB1 LEU 221 HG 0.30 0.00 -0.40 -0.04 1.64 1.50 1upnB1 LEU 221 HD13 0.05 0.04 -0.18 -0.04 0.93 0.80 1upnB1 LEU 221 HD23 -0.20 -0.02 -0.18 -0.04 0.89 0.45 1upnB1 MET 222 H 0.21 0.70 0.33 -0.55 8.47 9.16 1upnB1 MET 222 HA 0.47 0.29 1.10 -0.75 4.52 5.63 1upnB1 MET 222 HB2 0.20 -0.05 0.07 -0.04 2.15 2.33 1upnB1 MET 222 HB3 0.43 0.00 -0.01 -0.04 2.03 2.41 1upnB1 MET 222 HG2 0.26 0.02 -0.15 -0.04 2.63 2.72 1upnB1 MET 222 HG3 0.15 -0.01 -0.34 -0.04 2.56 2.33 1upnB1 MET 222 HE3 -0.09 0.06 -0.09 -0.04 2.10 1.94 1upnB1 ILE 223 H 0.50 0.60 0.21 -0.55 8.25 9.01 1upnB1 ILE 223 HA 0.19 0.34 0.95 -0.75 4.18 4.90 1upnB1 ILE 223 HB 0.49 -0.04 0.09 -0.04 1.89 2.39 1upnB1 ILE 223 HG12 0.10 0.01 -0.11 -0.04 1.49 1.45 1upnB1 ILE 223 HG13 0.31 -0.04 -0.50 -0.04 1.21 0.94 1upnB1 ILE 223 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.76 1upnB1 ILE 223 HD13 0.13 -0.01 -0.20 -0.04 0.88 0.77 1upnB1 ILE 224 H 0.16 0.52 0.17 -0.55 8.25 8.56 1upnB1 ILE 224 HA 0.10 0.24 1.11 -0.75 4.18 4.88 1upnB1 ILE 224 HB 0.22 -0.07 0.09 -0.04 1.89 2.09 1upnB1 ILE 224 HG12 -0.08 0.03 -0.10 -0.04 1.49 1.29 1upnB1 ILE 224 HG13 0.21 -0.12 -0.45 -0.04 1.21 0.81 1upnB1 ILE 224 HG23 -0.19 0.06 -0.15 -0.04 0.93 0.60 1upnB1 ILE 224 HD13 -0.12 0.00 -0.09 -0.04 0.88 0.63 1upnB1 PRO 225 HA 0.22 0.07 0.75 -0.51 4.44 4.97 1upnB1 PRO 225 HB2 0.38 0.01 -0.14 -0.04 2.28 2.49 1upnB1 PRO 225 HB3 -0.05 -0.06 -0.05 -0.04 2.02 1.82 1upnB1 PRO 225 HG2 0.03 0.18 0.04 -0.04 2.03 2.24 1upnB1 PRO 225 HG3 0.02 -0.02 -0.10 -0.04 2.03 1.88 1upnB1 PRO 225 HD2 -0.13 0.23 -0.10 -0.04 3.68 3.64 1upnB1 PRO 225 HD3 0.04 0.03 -0.14 -0.04 3.65 3.54 1upnB1 PHE 226 H 0.54 0.48 0.40 -0.55 8.34 9.21 1upnB1 PHE 226 HA 0.13 0.14 0.75 -0.75 4.62 4.88 1upnB1 PHE 226 HB2 0.37 -0.00 0.07 -0.04 3.15 3.54 1upnB1 PHE 226 HB3 0.15 -0.04 -0.05 -0.04 3.06 3.07 1upnB1 PHE 226 HD2 0.18 0.08 -0.07 -0.04 7.28 7.43 1upnB1 PHE 226 HE2 0.06 -0.03 -0.08 -0.04 7.38 7.29 1upnB1 PHE 226 HZ 0.05 0.03 -0.30 -0.04 7.32 7.06 1upnB1 VAL 227 H 0.36 0.31 0.23 -0.55 8.24 8.59 1upnB1 VAL 227 HA 0.15 0.21 0.77 -0.75 4.13 4.51 1upnB1 VAL 227 HB 0.20 -0.17 0.14 -0.04 2.12 2.25 1upnB1 VAL 227 HG13 0.09 0.04 -0.09 -0.04 0.97 0.96 1upnB1 VAL 227 HG23 0.11 -0.00 -0.11 -0.04 0.95 0.90 1upnB1 PRO 228 HA 0.41 0.03 0.54 -0.51 4.44 4.91 1upnB1 PRO 228 HB2 0.08 0.22 0.05 -0.04 2.28 2.59 1upnB1 PRO 228 HB3 0.15 0.06 0.07 -0.04 2.02 2.27 1upnB1 PRO 228 HG2 0.05 -0.00 0.03 -0.04 2.03 2.06 1upnB1 PRO 228 HG3 0.05 0.02 0.06 -0.04 2.03 2.13 1upnB1 PRO 228 HD2 0.09 0.03 0.18 -0.04 3.68 3.94 1upnB1 PRO 228 HD3 0.11 0.23 0.01 -0.04 3.65 3.96 1upnB1 LEU 229 H 0.05 0.11 0.13 -0.55 8.37 8.10 1upnB1 LEU 229 HA -0.44 0.21 0.55 -0.75 4.35 3.91 1upnB1 LEU 229 HB2 -1.36 -0.01 -0.01 -0.04 1.64 0.22 1upnB1 LEU 229 HB3 -0.33 -0.08 -0.12 -0.04 1.64 1.06 1upnB1 LEU 229 HG -1.57 -0.00 -0.06 -0.04 1.64 -0.04 1upnB1 LEU 229 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.76 1upnB1 LEU 229 HD23 -0.26 0.01 0.04 -0.04 0.89 0.65 1upnB1 ASN 230 H -0.08 0.39 0.43 -0.55 8.53 8.72 1upnB1 ASN 230 HA -0.41 0.06 0.56 -0.75 4.76 4.21 1upnB1 ASN 230 HB2 -0.10 0.18 -0.33 -0.04 2.88 2.59 1upnB1 ASN 230 HB3 -0.09 -0.07 -0.03 -0.04 2.79 2.56 1upnB1 ASN 230 HD21 -0.10 -0.04 0.02 -0.04 7.03 6.87 1upnB1 ASN 230 HD22 -0.07 -0.02 -0.03 -0.04 7.74 7.58 1upnB1 TYR 231 H -0.57 0.34 0.28 -0.55 8.29 7.79 1upnB1 TYR 231 HA -0.17 0.18 0.60 -0.75 4.56 4.41 1upnB1 TYR 231 HB2 -0.40 -0.13 0.15 -0.04 3.06 2.64 1upnB1 TYR 231 HB3 -0.51 0.12 0.05 -0.04 2.98 2.60 1upnB1 TYR 231 HD2 -0.05 0.05 -0.32 -0.04 7.15 6.79 1upnB1 TYR 231 HE2 -0.02 0.00 -0.08 -0.04 6.85 6.70 1upnB1 SER 232 H 0.02 0.08 0.14 -0.55 8.46 8.14 1upnB1 SER 232 HA 0.02 0.28 0.94 -0.75 4.49 4.97 1upnB1 SER 232 HB2 -0.01 -0.01 0.20 -0.04 3.95 4.10 1upnB1 SER 232 HB3 0.00 -0.03 0.20 -0.04 3.93 4.05 1upnB1 SER 233 H -0.01 0.18 0.12 -0.55 8.46 8.20 1upnB1 SER 233 HA 0.09 0.18 0.63 -0.75 4.49 4.64 1upnB1 SER 233 HB2 0.19 0.01 0.14 -0.04 3.95 4.25 1upnB1 SER 233 HB3 0.09 0.05 0.13 -0.04 3.93 4.16 1upnB1 ASP 234 H -0.11 -0.12 -0.88 -0.55 8.40 6.75 1upnB1 ASP 234 HA -0.62 0.03 0.25 -0.75 4.63 3.54 1upnB1 ASP 234 HB2 -0.22 0.06 0.08 -0.04 2.71 2.59 1upnB1 ASP 234 HB3 -0.29 0.09 0.11 -0.04 2.70 2.56 1upnB1 PHE 235 H -0.81 0.50 0.57 -0.55 8.34 8.04 1upnB1 PHE 235 HA -0.02 0.02 0.16 -0.75 4.62 4.03 1upnB1 PHE 235 HB2 -0.02 -0.01 0.18 -0.04 3.15 3.26 1upnB1 PHE 235 HB3 -0.01 -0.01 0.16 -0.04 3.06 3.16 1upnB1 PHE 235 HD2 -0.02 0.07 0.13 -0.04 7.28 7.42 1upnB1 PHE 235 HE2 -0.04 -0.04 0.02 -0.04 7.38 7.29 1upnB1 PHE 235 HZ -0.04 -0.03 -0.00 -0.04 7.32 7.21 1upnB1 SER 236 H -0.10 1.83 1.05 -0.55 8.46 10.69 1upnB1 SER 236 HA 0.02 -0.03 0.73 -0.75 4.49 4.45 1upnB1 SER 236 HB2 0.06 -0.03 -0.05 -0.04 3.95 3.90 1upnB1 SER 236 HB3 -0.02 0.02 0.01 -0.04 3.93 3.90 1upnB1 THR 237 H -0.02 0.07 0.09 -0.55 8.28 7.87 1upnB1 THR 237 HA -0.70 0.18 0.69 -0.75 4.39 3.81 1upnB1 THR 237 HB 0.07 -0.00 0.03 -0.04 4.32 4.38 1upnB1 THR 237 HG23 -0.01 -0.00 -0.17 -0.04 1.22 1.00 1upnB1 TYR 238 H 0.09 -0.04 0.06 -0.55 8.29 7.85 1upnB1 TYR 238 HA 0.02 0.13 0.68 -0.75 4.56 4.63 1upnB1 TYR 238 HB2 0.01 -0.03 0.07 -0.04 3.06 3.06 1upnB1 TYR 238 HB3 -0.01 0.00 0.20 -0.04 2.98 3.13 1upnB1 TYR 238 HD2 0.03 0.00 -0.02 -0.04 7.15 7.12 1upnB1 TYR 238 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.76 1upnB1 VAL 239 H -0.12 0.29 0.08 -0.55 8.24 7.94 1upnB1 VAL 239 HA -0.28 0.26 0.99 -0.75 4.13 4.36 1upnB1 VAL 239 HB -0.07 0.03 0.14 -0.04 2.12 2.18 1upnB1 VAL 239 HG13 -0.02 0.04 -0.10 -0.04 0.97 0.85 1upnB1 VAL 239 HG23 -0.22 -0.02 -0.36 -0.04 0.95 0.30 1upnB1 PRO 240 HA -0.13 0.16 0.80 -0.51 4.44 4.77 1upnB1 PRO 240 HB2 -0.08 0.04 -0.01 -0.04 2.28 2.19 1upnB1 PRO 240 HB3 -0.29 -0.05 0.01 -0.04 2.02 1.64 1upnB1 PRO 240 HG2 -0.14 0.03 0.02 -0.04 2.03 1.89 1upnB1 PRO 240 HG3 -0.17 0.00 0.00 -0.04 2.03 1.82 1upnB1 PRO 240 HD2 -0.32 0.18 0.21 -0.04 3.68 3.72 1upnB1 PRO 240 HD3 -1.22 0.09 -0.19 -0.04 3.65 2.29 1upnB1 ILE 241 H -0.12 0.61 0.42 -0.55 8.25 8.61 1upnB1 ILE 241 HA -0.09 0.34 0.93 -0.75 4.18 4.61 1upnB1 ILE 241 HB -0.41 -0.06 0.04 -0.04 1.89 1.42 1upnB1 ILE 241 HG12 -0.06 0.06 -0.12 -0.04 1.49 1.33 1upnB1 ILE 241 HG13 -0.01 -0.01 -0.37 -0.04 1.21 0.78 1upnB1 ILE 241 HG23 -0.21 -0.01 -0.19 -0.04 0.93 0.48 1upnB1 ILE 241 HD13 -0.65 -0.02 -0.17 -0.04 0.88 -0.00 1upnB1 THR 242 H -0.12 0.64 0.34 -0.55 8.28 8.59 1upnB1 THR 242 HA -0.08 0.14 0.98 -0.75 4.39 4.67 1upnB1 THR 242 HB -0.08 -0.02 0.09 -0.04 4.32 4.27 1upnB1 THR 242 HG23 -0.04 0.02 -0.11 -0.04 1.22 1.05 1upnB1 VAL 243 H -0.16 0.27 0.10 -0.55 8.24 7.90 1upnB1 VAL 243 HA -0.22 0.18 0.93 -0.75 4.13 4.26 1upnB1 VAL 243 HB -0.57 0.02 0.07 -0.04 2.12 1.60 1upnB1 VAL 243 HG13 -0.40 -0.01 -0.29 -0.04 0.97 0.23 1upnB1 VAL 243 HG23 -0.68 -0.00 -0.19 -0.04 0.95 0.04 1upnB1 THR 244 H -0.10 0.60 0.26 -0.55 8.28 8.49 1upnB1 THR 244 HA 0.01 0.24 1.10 -0.75 4.39 4.99 1upnB1 THR 244 HB -0.04 0.05 0.13 -0.04 4.32 4.42 1upnB1 THR 244 HG23 0.02 -0.01 -0.31 -0.04 1.22 0.89 1upnB1 VAL 245 H 0.13 0.64 0.36 -0.55 8.24 8.82 1upnB1 VAL 245 HA 0.14 0.33 1.11 -0.75 4.13 4.96 1upnB1 VAL 245 HB -0.18 -0.01 0.00 -0.04 2.12 1.89 1upnB1 VAL 245 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.72 1upnB1 VAL 245 HG23 -0.08 -0.02 -0.27 -0.04 0.95 0.53 1upnB1 ALA 246 H 0.06 0.56 0.26 -0.55 8.40 8.74 1upnB1 ALA 246 HA -0.07 0.44 1.09 -0.75 4.34 5.04 1upnB1 ALA 246 HB3 -0.80 -0.05 -0.28 -0.04 1.41 0.23 1upnB1 PRO 247 HA -0.38 0.26 0.57 -0.51 4.44 4.38 1upnB1 PRO 247 HB2 -0.05 -0.02 0.00 -0.04 2.28 2.17 1upnB1 PRO 247 HB3 -0.26 -0.00 0.05 -0.04 2.02 1.76 1upnB1 PRO 247 HG2 -0.68 0.06 0.14 -0.04 2.03 1.51 1upnB1 PRO 247 HG3 -0.53 0.01 0.05 -0.04 2.03 1.52 1upnB1 PRO 247 HD2 -0.01 0.03 0.43 -0.04 3.68 4.09 1upnB1 PRO 247 HD3 0.11 0.21 0.28 -0.04 3.65 4.21 1upnB1 MET 248 H -0.40 0.70 0.28 -0.55 8.47 8.50 1upnB1 MET 248 HA -0.15 0.12 0.89 -0.75 4.52 4.62 1upnB1 MET 248 HB2 -0.24 -0.08 -0.17 -0.04 2.15 1.62 1upnB1 MET 248 HB3 -0.15 0.01 -0.12 -0.04 2.03 1.73 1upnB1 MET 248 HG2 -0.12 0.01 -0.17 -0.04 2.63 2.30 1upnB1 MET 248 HG3 -0.18 0.20 -0.54 -0.04 2.56 2.01 1upnB1 MET 248 HE3 0.12 0.00 -0.10 -0.04 2.10 2.08 1upnB1 CYS 249 H -0.18 0.14 0.08 -0.55 8.50 8.00 1upnB1 CYS 249 HA -0.63 0.01 0.27 -0.75 4.58 3.47 1upnB1 CYS 249 HB2 -0.40 0.22 -0.15 -0.04 2.97 2.61 1upnB1 CYS 249 HB3 -0.93 0.00 0.02 -0.04 2.97 2.02 1upnB1 ALA 250 H -0.02 -0.03 -0.16 -0.55 8.40 7.63 1upnB1 ALA 250 HA -0.18 0.41 0.65 -0.75 4.34 4.46 1upnB1 ALA 250 HB3 0.09 -0.03 -0.03 -0.04 1.41 1.40 1upnB1 GLU 251 H -0.39 0.55 0.48 -0.55 8.60 8.70 1upnB1 GLU 251 HA -0.08 0.31 0.86 -0.75 4.29 4.62 1upnB1 GLU 251 HB2 -0.07 -0.03 0.09 -0.04 2.09 2.04 1upnB1 GLU 251 HB3 0.09 0.01 -0.03 -0.04 1.99 2.01 1upnB1 GLU 251 HG2 -0.10 0.13 0.14 -0.04 2.34 2.47 1upnB1 GLU 251 HG3 -0.15 -0.05 -0.07 -0.04 2.34 2.03 1upnB1 TYR 252 H -0.02 0.36 0.36 -0.55 8.29 8.44 1upnB1 TYR 252 HA -0.20 0.27 1.11 -0.75 4.56 4.99 1upnB1 TYR 252 HB2 -0.85 -0.10 0.07 -0.04 3.06 2.14 1upnB1 TYR 252 HB3 -0.91 0.14 0.06 -0.04 2.98 2.23 1upnB1 TYR 252 HD2 -0.15 0.10 -0.10 -0.04 7.15 6.96 1upnB1 TYR 252 HE2 -0.17 -0.02 -0.18 -0.04 6.85 6.43 1upnB1 ASN 253 H 0.01 0.70 0.29 -0.55 8.53 8.99 1upnB1 ASN 253 HA 0.09 0.20 0.76 -0.75 4.76 5.05 1upnB1 ASN 253 HB2 -0.00 -0.03 -0.05 -0.04 2.88 2.76 1upnB1 ASN 253 HB3 0.07 -0.09 -0.01 -0.04 2.79 2.72 1upnB1 ASN 253 HD21 0.00 0.22 -0.19 -0.04 7.03 7.02 1upnB1 ASN 253 HD22 0.04 -0.22 -0.16 -0.04 7.74 7.36 1upnB1 GLY 254 H 0.16 0.14 0.12 -0.55 8.43 8.31 1upnB1 GLY 254 HA2 0.17 0.05 0.39 -0.51 4.01 4.10 1upnB1 GLY 254 HA3 0.30 0.01 0.49 -0.51 4.01 4.29 1upnB1 LEU 255 H 0.16 0.02 0.09 -0.55 8.37 8.09 1upnB1 LEU 255 HA -0.09 0.33 0.62 -0.75 4.35 4.46 1upnB1 LEU 255 HB2 0.05 -0.02 0.01 -0.04 1.64 1.64 1upnB1 LEU 255 HB3 0.05 -0.09 0.12 -0.04 1.64 1.69 1upnB1 LEU 255 HG -0.03 0.02 -0.27 -0.04 1.64 1.32 1upnB1 LEU 255 HD13 -0.31 0.06 0.02 -0.04 0.93 0.66 1upnB1 LEU 255 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.76 1upnB1 ARG 256 H 0.01 0.73 0.35 -0.55 8.46 9.00 1upnB1 ARG 256 HA 0.03 -0.01 0.40 -0.75 4.34 4.00 1upnB1 ARG 256 HB2 0.02 -0.23 0.22 -0.04 1.90 1.87 1upnB1 ARG 256 HB3 0.02 0.04 0.13 -0.04 1.80 1.95 1upnB1 ARG 256 HG2 0.01 -0.09 -0.12 -0.04 1.67 1.43 1upnB1 ARG 256 HG3 0.06 0.06 -0.31 -0.04 1.67 1.44 1upnB1 ARG 256 HD2 0.03 0.38 -0.24 -0.04 3.22 3.35 1upnB1 ARG 256 HD3 0.01 -0.14 -0.06 -0.04 3.22 2.99 1upnB1 LEU 257 H 0.03 0.04 0.13 -0.55 8.37 8.02 1upnB1 LEU 257 HA 0.11 0.03 0.45 -0.75 4.35 4.18 1upnB1 LEU 257 HB2 0.02 -0.03 0.13 -0.04 1.64 1.71 1upnB1 LEU 257 HB3 0.02 -0.05 0.14 -0.04 1.64 1.71 1upnB1 LEU 257 HG -0.03 0.24 -0.31 -0.04 1.64 1.50 1upnB1 LEU 257 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 1upnB1 LEU 257 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 1upnB1 SER 258 H -0.14 -0.01 0.13 -0.55 8.46 7.90 1upnB1 SER 258 HA -0.40 0.27 0.31 -0.75 4.49 3.91 1upnB1 SER 258 HB2 -1.38 -0.02 0.03 -0.04 3.95 2.54 1upnB1 SER 258 HB3 -0.31 -0.09 0.08 -0.04 3.93 3.58 1upnB1 THR 259 H -0.00 0.38 0.20 -0.55 8.28 8.30 1upnB1 THR 259 HA -0.06 0.04 0.45 -0.75 4.39 4.07 1upnB1 THR 259 HB -0.23 -0.06 0.04 -0.04 4.32 4.03 1upnB1 THR 259 HG23 -0.27 0.00 -0.06 -0.04 1.22 0.85 1upnB1 ALA 260 H -0.08 0.11 0.14 -0.55 8.40 8.03 1upnB1 ALA 260 HA -0.04 0.00 0.49 -0.75 4.34 4.03 1upnB1 ALA 260 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 1upnB1 LEU 261 H -0.02 0.11 0.12 -0.55 8.37 8.04 1upnB1 LEU 261 HA 0.04 0.10 0.13 -0.75 4.35 3.86 1upnB1 LEU 261 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.65 1upnB1 LEU 261 HB3 0.01 0.00 0.05 -0.04 1.64 1.66 1upnB1 LEU 261 HG -0.01 0.10 0.03 -0.04 1.64 1.71 1upnB1 LEU 261 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.78 1upnB1 LEU 261 HD23 0.13 0.00 -0.02 -0.04 0.89 0.96