============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 12 1.000 -4.698 17.574 21.975 -99.200 -91.000 HIS 16 0.900 -9.934 20.153 12.360 -99.200 -91.000 TYR 30 0.840 -1.193 12.686 0.237 -99.200 -91.000 HIS 32 0.900 -11.540 12.538 -4.931 -99.200 -91.000 PHE 39 1.000 -21.395 14.469 -7.134 -99.200 -91.000 TYR 43 0.840 -17.082 2.020 -9.879 -99.200 -91.000 TYR 45 0.840 -12.174 2.692 -14.211 -99.200 -91.000 TRP 57 1.040 -0.846 1.519 -4.538 -99.200 -91.000 TRP6 57 1.020 1.245 1.781 -5.573 -99.200 -91.000 TYR 73 0.840 18.873 7.994 -2.340 -99.200 -91.000 PHE 74 1.000 18.923 0.150 -4.843 -99.200 -91.000 TYR 79 0.840 14.968 0.894 -12.105 -99.200 -91.000 TYR 86 0.840 7.784 -6.301 -9.346 -99.200 -91.000 TRP 95 1.040 -5.947 -1.326 -6.424 -99.200 -91.000 TRP6 95 1.020 -4.446 -1.379 -8.229 -99.200 -91.000 TYR 101 0.840 6.947 -1.208 -1.523 -99.200 -91.000 HIS 103 0.900 12.284 -11.034 -4.319 -99.200 -91.000 TYR 115 0.840 28.243 -22.666 -17.560 -99.200 -91.000 HIS 118 0.900 33.879 -26.160 -27.595 -99.200 -91.000 TYR 119 0.840 38.042 -30.433 -32.099 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u34A8 GLY 15 HA2 0.00 -0.07 0.21 -0.51 4.01 3.64 1u34A8 GLY 15 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 1u34A8 SER 16 H 0.00 0.20 0.16 -0.55 8.46 8.28 1u34A8 SER 16 HA 0.00 0.19 0.83 -0.75 4.49 4.76 1u34A8 SER 16 HB3 0.00 -0.03 -0.03 -0.04 3.93 3.83 1u34A8 SER 16 HB2 0.00 0.02 -0.17 -0.04 3.95 3.76 1u34A8 GLY 17 H 0.00 0.32 0.21 -0.55 8.43 8.42 1u34A8 GLY 17 HA2 0.00 0.09 0.45 -0.51 4.01 4.05 1u34A8 GLY 17 HA3 0.00 0.06 0.32 -0.51 4.01 3.88 1u34A8 MET 18 H 0.00 0.25 0.15 -0.55 8.47 8.33 1u34A8 MET 18 HA 0.01 0.18 0.87 -0.75 4.52 4.82 1u34A8 MET 18 HB3 0.01 -0.04 -0.04 -0.04 2.03 1.92 1u34A8 MET 18 HG3 0.01 0.06 -0.09 -0.04 2.56 2.49 1u34A8 MET 18 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.02 1u34A8 MET 18 HB2 0.01 -0.02 -0.02 -0.04 2.15 2.07 1u34A8 MET 18 HG2 0.01 0.02 0.09 -0.04 2.63 2.70 1u34A8 LYS 19 H 0.01 0.20 0.05 -0.55 8.42 8.12 1u34A8 LYS 19 HA 0.01 0.15 0.70 -0.75 4.32 4.43 1u34A8 LYS 19 HB3 0.01 0.06 0.18 -0.04 1.79 1.99 1u34A8 LYS 19 HG3 0.00 -0.02 -0.04 -0.04 1.46 1.36 1u34A8 LYS 19 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 1u34A8 LYS 19 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1u34A8 LYS 19 HB2 0.01 -0.02 0.17 -0.04 1.87 1.99 1u34A8 LYS 19 HG2 0.00 0.03 -0.04 -0.04 1.46 1.42 1u34A8 LYS 19 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 1u34A8 LYS 19 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 1u34A8 GLU 20 H 0.01 0.36 -0.16 -0.55 8.60 8.26 1u34A8 GLU 20 HA 0.03 0.12 0.45 -0.75 4.29 4.13 1u34A8 GLU 20 HB3 0.02 -0.07 0.05 -0.04 1.99 1.95 1u34A8 GLU 20 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 1u34A8 GLU 20 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 1u34A8 GLU 20 HG2 0.02 -0.07 -0.16 -0.04 2.34 2.08 1u34A8 THR 21 H 0.04 0.14 0.00 -0.55 8.28 7.91 1u34A8 THR 21 HA -0.00 0.09 0.59 -0.75 4.39 4.31 1u34A8 THR 21 HB 0.03 -0.00 0.07 -0.04 4.32 4.38 1u34A8 THR 21 HG23 -0.04 0.03 0.03 -0.04 1.22 1.20 1u34A8 ALA 22 H -0.00 0.16 -0.03 -0.55 8.40 7.98 1u34A8 ALA 22 HA 0.00 0.15 0.58 -0.75 4.34 4.32 1u34A8 ALA 22 HB3 0.00 0.00 0.16 -0.04 1.41 1.54 1u34A8 ALA 23 H -0.09 0.82 -0.22 -0.55 8.40 8.37 1u34A8 ALA 23 HA -0.09 0.03 0.39 -0.75 4.34 3.92 1u34A8 ALA 23 HB3 -0.05 0.01 -0.11 -0.04 1.41 1.22 1u34A8 ALA 24 H -0.10 0.04 0.08 -0.55 8.40 7.87 1u34A8 ALA 24 HA -0.11 -0.09 0.43 -0.75 4.34 3.82 1u34A8 ALA 24 HB3 -0.11 0.08 0.01 -0.04 1.41 1.34 1u34A8 LYS 25 H -0.13 0.01 0.13 -0.55 8.42 7.87 1u34A8 LYS 25 HA -0.27 0.09 0.43 -0.75 4.32 3.80 1u34A8 LYS 25 HB3 -0.08 -0.04 0.13 -0.04 1.79 1.75 1u34A8 LYS 25 HG3 -0.04 0.00 0.01 -0.04 1.46 1.40 1u34A8 LYS 25 HD3 -0.07 -0.03 0.03 -0.04 1.68 1.57 1u34A8 LYS 25 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 1u34A8 LYS 25 HB2 -0.06 -0.03 0.18 -0.04 1.87 1.92 1u34A8 LYS 25 HG2 -0.06 0.12 -0.33 -0.04 1.46 1.15 1u34A8 LYS 25 HD2 -0.07 -0.05 0.10 -0.04 1.69 1.63 1u34A8 LYS 25 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.93 1u34A8 PHE 26 H 0.01 0.06 0.17 -0.55 8.34 8.03 1u34A8 PHE 26 HA -0.02 0.28 0.88 -0.75 4.62 5.01 1u34A8 PHE 26 HB3 -0.04 0.00 -0.02 -0.04 3.06 2.97 1u34A8 PHE 26 HD2 -0.02 -0.04 0.01 -0.04 7.28 7.19 1u34A8 PHE 26 HE2 -0.01 -0.02 -0.00 -0.04 7.38 7.30 1u34A8 PHE 26 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 1u34A8 PHE 26 HB2 -0.05 -0.08 0.04 -0.04 3.15 3.02 1u34A8 GLU 27 H 0.17 0.31 0.09 -0.55 8.60 8.63 1u34A8 GLU 27 HA 0.02 0.11 0.92 -0.75 4.29 4.60 1u34A8 GLU 27 HB3 0.03 0.04 -0.11 -0.04 1.99 1.90 1u34A8 GLU 27 HG3 0.06 0.04 0.17 -0.04 2.34 2.56 1u34A8 GLU 27 HB2 0.02 0.00 0.01 -0.04 2.09 2.08 1u34A8 GLU 27 HG2 0.05 0.02 -0.01 -0.04 2.34 2.37 1u34A8 ARG 28 H -0.01 0.11 0.10 -0.55 8.46 8.11 1u34A8 ARG 28 HA 0.05 -0.04 0.37 -0.75 4.34 3.96 1u34A8 ARG 28 HB3 0.04 0.08 0.15 -0.04 1.80 2.03 1u34A8 ARG 28 HG3 0.03 -0.06 0.02 -0.04 1.67 1.62 1u34A8 ARG 28 HD3 0.03 0.02 -0.00 -0.04 3.22 3.22 1u34A8 ARG 28 HB2 0.03 0.06 -0.20 -0.04 1.90 1.75 1u34A8 ARG 28 HG2 0.07 0.01 0.04 -0.04 1.67 1.75 1u34A8 ARG 28 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 1u34A8 GLN 29 H -0.07 -0.14 0.03 -0.55 8.47 7.74 1u34A8 GLN 29 HA -0.03 0.31 1.02 -0.75 4.36 4.90 1u34A8 GLN 29 HB3 -0.11 -0.11 -0.00 -0.04 2.02 1.76 1u34A8 GLN 29 HG3 -0.15 0.06 0.04 -0.04 2.39 2.30 1u34A8 GLN 29 HE21 -0.28 0.02 -0.00 -0.04 6.97 6.67 1u34A8 GLN 29 HE22 -0.64 0.00 -0.01 -0.04 7.69 7.00 1u34A8 GLN 29 HB2 -0.13 0.02 -0.16 -0.04 2.15 1.84 1u34A8 GLN 29 HG2 -0.12 -0.03 -0.22 -0.04 2.40 1.99 1u34A8 HIS 30 H -0.03 -0.12 0.10 -0.55 8.41 7.82 1u34A8 HIS 30 HA -0.03 0.15 0.38 -0.75 4.63 4.37 1u34A8 HIS 30 HB3 -0.02 0.05 0.11 -0.04 3.20 3.29 1u34A8 HIS 30 HD2 -0.01 0.04 -0.03 -0.04 6.97 6.93 1u34A8 HIS 30 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 1u34A8 HIS 30 HB2 -0.02 -0.14 0.17 -0.04 3.26 3.24 1u34A8 MET 31 H -0.03 -0.00 0.14 -0.55 8.47 8.03 1u34A8 MET 31 HA -0.12 0.11 0.38 -0.75 4.52 4.14 1u34A8 MET 31 HB3 -0.03 -0.02 0.18 -0.04 2.03 2.12 1u34A8 MET 31 HG3 -0.00 0.21 0.25 -0.04 2.56 2.97 1u34A8 MET 31 HE3 -0.01 -0.02 0.01 -0.04 2.10 2.04 1u34A8 MET 31 HB2 -0.01 -0.00 -0.29 -0.04 2.15 1.81 1u34A8 MET 31 HG2 -0.02 -0.07 0.09 -0.04 2.63 2.59 1u34A8 ASP 32 H -0.27 0.01 0.17 -0.55 8.40 7.76 1u34A8 ASP 32 HA -0.09 0.25 0.79 -0.75 4.63 4.83 1u34A8 ASP 32 HB3 -0.05 0.03 0.18 -0.04 2.70 2.82 1u34A8 ASP 32 HB2 -0.04 -0.11 -0.02 -0.04 2.71 2.49 1u34A8 SER 33 H -0.36 0.17 0.10 -0.55 8.46 7.82 1u34A8 SER 33 HA -0.10 0.22 0.75 -0.75 4.49 4.60 1u34A8 SER 33 HB3 -0.03 0.09 0.07 -0.04 3.93 4.01 1u34A8 SER 33 HB2 -0.28 -0.02 -0.04 -0.04 3.95 3.57 1u34A8 PRO 34 HA -0.05 0.11 0.45 -0.51 4.44 4.44 1u34A8 PRO 34 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 1u34A8 PRO 34 HG3 -0.03 0.04 0.06 -0.04 2.03 2.07 1u34A8 PRO 34 HD3 -0.05 0.15 0.18 -0.04 3.65 3.89 1u34A8 PRO 34 HB2 -0.02 -0.05 0.18 -0.04 2.28 2.35 1u34A8 PRO 34 HG2 -0.02 0.08 0.04 -0.04 2.03 2.09 1u34A8 PRO 34 HD2 -0.03 0.12 0.14 -0.04 3.68 3.87 1u34A8 ASP 35 H -0.01 0.08 0.12 -0.55 8.40 8.05 1u34A8 ASP 35 HA 0.03 0.02 0.33 -0.75 4.63 4.26 1u34A8 ASP 35 HB3 0.01 0.01 0.04 -0.04 2.70 2.71 1u34A8 ASP 35 HB2 -0.00 -0.00 0.06 -0.04 2.71 2.72 1u34A8 LEU 36 H 0.05 0.10 0.10 -0.55 8.37 8.08 1u34A8 LEU 36 HA 0.06 0.26 0.77 -0.75 4.35 4.68 1u34A8 LEU 36 HB3 0.03 -0.06 0.22 -0.04 1.64 1.79 1u34A8 LEU 36 HG -0.02 -0.00 0.06 -0.04 1.64 1.64 1u34A8 LEU 36 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.84 1u34A8 LEU 36 HD23 -0.09 -0.03 0.09 -0.04 0.89 0.82 1u34A8 LEU 36 HB2 0.14 0.07 0.06 -0.04 1.64 1.87 1u34A8 GLY 37 H 0.01 0.30 -0.46 -0.55 8.43 7.74 1u34A8 GLY 37 HA2 -0.00 0.02 0.44 -0.51 4.01 3.96 1u34A8 GLY 37 HA3 -0.01 0.00 0.30 -0.51 4.01 3.80 1u34A8 THR 38 H -0.01 0.33 0.26 -0.55 8.28 8.31 1u34A8 THR 38 HA -0.01 0.03 0.30 -0.75 4.39 3.95 1u34A8 THR 38 HB -0.01 -0.00 -0.03 -0.04 4.32 4.24 1u34A8 THR 38 HG23 -0.01 -0.00 -0.38 -0.04 1.22 0.78 1u34A8 THR 39 H -0.02 0.11 0.08 -0.55 8.28 7.90 1u34A8 THR 39 HA -0.03 0.10 0.69 -0.75 4.39 4.41 1u34A8 THR 39 HB -0.02 -0.03 0.19 -0.04 4.32 4.42 1u34A8 THR 39 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.17 1u34A8 LEU 40 H -0.04 0.26 0.12 -0.55 8.37 8.17 1u34A8 LEU 40 HA -0.03 0.06 0.31 -0.75 4.35 3.93 1u34A8 LEU 40 HB3 -0.05 0.15 0.11 -0.04 1.64 1.82 1u34A8 LEU 40 HG -0.08 -0.12 -0.12 -0.04 1.64 1.27 1u34A8 LEU 40 HD13 -0.11 0.01 -0.22 -0.04 0.93 0.56 1u34A8 LEU 40 HD23 -0.06 0.04 0.04 -0.04 0.89 0.87 1u34A8 LEU 40 HB2 -0.06 -0.07 0.08 -0.04 1.64 1.54 1u34A8 LEU 41 H -0.03 0.16 0.17 -0.55 8.37 8.12 1u34A8 LEU 41 HA -0.02 0.22 0.81 -0.75 4.35 4.60 1u34A8 LEU 41 HB3 -0.01 0.08 0.10 -0.04 1.64 1.76 1u34A8 LEU 41 HG -0.02 -0.02 0.04 -0.04 1.64 1.60 1u34A8 LEU 41 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 1u34A8 LEU 41 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 1u34A8 LEU 41 HB2 0.00 -0.04 0.23 -0.04 1.64 1.79 1u34A8 GLU 42 H -0.07 0.03 -0.36 -0.55 8.60 7.65 1u34A8 GLU 42 HA -0.06 0.27 0.87 -0.75 4.29 4.62 1u34A8 GLU 42 HB3 -0.21 0.02 0.05 -0.04 1.99 1.81 1u34A8 GLU 42 HG3 -0.07 0.06 -0.00 -0.04 2.34 2.29 1u34A8 GLU 42 HB2 -0.11 -0.11 -0.03 -0.04 2.09 1.80 1u34A8 GLU 42 HG2 -0.25 0.16 0.10 -0.04 2.34 2.31 1u34A8 GLN 43 H -0.08 0.11 -0.36 -0.55 8.47 7.59 1u34A8 GLN 43 HA -0.20 0.00 0.27 -0.75 4.36 3.68 1u34A8 GLN 43 HB3 -0.29 -0.11 0.06 -0.04 2.02 1.63 1u34A8 GLN 43 HG3 -0.54 0.02 -0.07 -0.04 2.39 1.75 1u34A8 GLN 43 HE21 -0.08 0.02 -0.01 -0.04 6.97 6.86 1u34A8 GLN 43 HE22 -0.07 -0.06 0.01 -0.04 7.69 7.52 1u34A8 GLN 43 HB2 -0.12 0.08 0.05 -0.04 2.15 2.12 1u34A8 GLN 43 HG2 -0.33 -0.01 -0.02 -0.04 2.40 2.00 1u34A8 TYR 44 H 0.04 -0.02 -0.13 -0.55 8.29 7.63 1u34A8 TYR 44 HA -0.02 0.16 0.67 -0.75 4.56 4.61 1u34A8 TYR 44 HB3 -0.05 -0.03 0.05 -0.04 2.98 2.90 1u34A8 TYR 44 HD2 -0.05 -0.02 -0.02 -0.04 7.15 7.02 1u34A8 TYR 44 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.75 1u34A8 TYR 44 HB2 -0.08 -0.04 -0.04 -0.04 3.06 2.85 1u34A8 CYS 45 H 0.15 0.06 0.04 -0.55 8.50 8.20 1u34A8 CYS 45 HA 0.10 -0.03 0.35 -0.75 4.58 4.25 1u34A8 CYS 45 HB3 0.08 -0.05 -0.08 -0.04 2.97 2.89 1u34A8 CYS 45 HB2 0.07 0.09 -0.05 -0.04 2.97 3.04 1u34A8 HIS 46 H 0.15 0.18 0.01 -0.55 8.41 8.20 1u34A8 HIS 46 HA 0.04 -0.00 0.50 -0.75 4.63 4.42 1u34A8 HIS 46 HB3 0.02 -0.01 -0.00 -0.04 3.20 3.17 1u34A8 HIS 46 HD2 -0.01 0.05 -0.03 -0.04 6.97 6.93 1u34A8 HIS 46 HE1 -0.01 -0.03 0.03 -0.04 7.75 7.70 1u34A8 HIS 46 HB2 0.01 0.29 -0.42 -0.04 3.26 3.11 1u34A8 ARG 47 H 0.22 0.09 0.15 -0.55 8.46 8.37 1u34A8 ARG 47 HA 0.04 0.29 0.94 -0.75 4.34 4.86 1u34A8 ARG 47 HB3 0.11 -0.02 0.00 -0.04 1.80 1.86 1u34A8 ARG 47 HG3 0.11 -0.05 -0.26 -0.04 1.67 1.43 1u34A8 ARG 47 HD3 0.20 -0.03 -0.03 -0.04 3.22 3.32 1u34A8 ARG 47 HB2 0.09 0.12 0.11 -0.04 1.90 2.18 1u34A8 ARG 47 HG2 0.15 -0.09 0.06 -0.04 1.67 1.75 1u34A8 ARG 47 HD2 0.20 0.01 -0.03 -0.04 3.22 3.36 1u34A8 THR 48 H -0.01 -0.02 -0.04 -0.55 8.28 7.66 1u34A8 THR 48 HA -0.04 -0.03 0.29 -0.75 4.39 3.86 1u34A8 THR 48 HB -0.32 -0.01 -0.09 -0.04 4.32 3.86 1u34A8 THR 48 HG23 -0.03 0.05 -0.19 -0.04 1.22 1.01 1u34A8 THR 49 H 0.08 -0.08 -0.17 -0.55 8.28 7.56 1u34A8 THR 49 HA 0.03 0.02 0.22 -0.75 4.39 3.90 1u34A8 THR 49 HB -0.03 -0.08 0.15 -0.04 4.32 4.32 1u34A8 THR 49 HG23 -0.03 0.04 -0.05 -0.04 1.22 1.14 1u34A8 ILE 50 H 0.06 -0.06 0.16 -0.55 8.25 7.86 1u34A8 ILE 50 HA 0.08 0.22 0.72 -0.75 4.18 4.44 1u34A8 ILE 50 HB 0.09 -0.12 0.22 -0.04 1.89 2.05 1u34A8 ILE 50 HG13 0.15 -0.02 0.05 -0.04 1.21 1.36 1u34A8 ILE 50 HG23 0.05 0.01 -0.05 -0.04 0.93 0.90 1u34A8 ILE 50 HD13 0.13 0.04 -0.03 -0.04 0.88 0.98 1u34A8 ILE 50 HG12 0.19 -0.07 -0.00 -0.04 1.49 1.56 1u34A8 GLY 51 H 0.04 0.05 0.23 -0.55 8.43 8.21 1u34A8 GLY 51 HA2 -0.03 0.17 0.41 -0.51 4.01 4.05 1u34A8 GLY 51 HA3 -0.03 0.11 0.37 -0.51 4.01 3.94 1u34A8 ASN 52 H -0.20 0.20 0.12 -0.55 8.53 8.10 1u34A8 ASN 52 HA -0.30 0.04 0.30 -0.75 4.76 4.03 1u34A8 ASN 52 HB3 -0.04 0.09 0.13 -0.04 2.79 2.93 1u34A8 ASN 52 HD21 -0.05 0.05 0.03 -0.04 7.03 7.01 1u34A8 ASN 52 HD22 -0.05 -0.01 0.00 -0.04 7.74 7.65 1u34A8 ASN 52 HB2 -0.03 0.06 -0.33 -0.04 2.88 2.54 1u34A8 PHE 53 H -0.14 -0.09 -0.78 -0.55 8.34 6.78 1u34A8 PHE 53 HA -0.00 -0.09 0.20 -0.75 4.62 3.98 1u34A8 PHE 53 HB3 0.00 0.00 0.01 -0.04 3.06 3.04 1u34A8 PHE 53 HD2 0.00 0.03 -0.07 -0.04 7.28 7.20 1u34A8 PHE 53 HE2 -0.00 0.02 -0.04 -0.04 7.38 7.32 1u34A8 PHE 53 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 1u34A8 PHE 53 HB2 0.01 0.19 -0.13 -0.04 3.15 3.18 1u34A8 SER 54 H 0.10 -0.10 0.00 -0.55 8.46 7.92 1u34A8 SER 54 HA -0.01 -0.11 0.28 -0.75 4.49 3.90 1u34A8 SER 54 HB3 0.08 0.18 0.50 -0.04 3.93 4.65 1u34A8 SER 54 HB2 0.07 -0.10 -0.33 -0.04 3.95 3.55 1u34A8 GLY 55 H 0.07 -0.24 0.04 -0.55 8.43 7.75 1u34A8 GLY 55 HA2 0.06 0.13 0.24 -0.51 4.01 3.93 1u34A8 GLY 55 HA3 0.07 -0.15 0.36 -0.51 4.01 3.78 1u34A8 PRO 56 HA 0.04 0.19 0.58 -0.51 4.44 4.74 1u34A8 PRO 56 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1u34A8 PRO 56 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 1u34A8 PRO 56 HD3 0.06 0.13 0.17 -0.04 3.65 3.96 1u34A8 PRO 56 HB2 0.04 0.03 0.14 -0.04 2.28 2.45 1u34A8 PRO 56 HG2 0.10 -0.05 0.15 -0.04 2.03 2.18 1u34A8 PRO 56 HD2 0.10 -0.05 0.18 -0.04 3.68 3.87 1u34A8 TYR 57 H 0.14 -0.00 0.09 -0.55 8.29 7.96 1u34A8 TYR 57 HA -0.11 -0.04 0.33 -0.75 4.56 3.99 1u34A8 TYR 57 HB3 -0.09 -0.16 -0.45 -0.04 2.98 2.23 1u34A8 TYR 57 HD2 -0.27 -0.00 -0.26 -0.04 7.15 6.58 1u34A8 TYR 57 HE2 -0.08 0.05 -0.06 -0.04 6.85 6.71 1u34A8 TYR 57 HB2 -0.40 -0.04 0.04 -0.04 3.06 2.62 1u34A8 THR 58 H -0.52 0.01 0.18 -0.55 8.28 7.40 1u34A8 THR 58 HA -0.88 0.09 0.35 -0.75 4.39 3.20 1u34A8 THR 58 HB -0.21 -0.10 -0.57 -0.04 4.32 3.40 1u34A8 THR 58 HG23 -0.12 -0.02 -0.14 -0.04 1.22 0.90 1u34A8 TYR 59 H -0.43 -0.12 0.13 -0.55 8.29 7.33 1u34A8 TYR 59 HA -0.07 0.06 0.54 -0.75 4.56 4.34 1u34A8 TYR 59 HB3 -0.02 -0.04 0.13 -0.04 2.98 3.01 1u34A8 TYR 59 HD2 0.04 0.27 -0.10 -0.04 7.15 7.33 1u34A8 TYR 59 HE2 0.09 -0.03 -0.04 -0.04 6.85 6.84 1u34A8 TYR 59 HB2 -0.03 0.23 0.25 -0.04 3.06 3.47 1u34A8 CYS 60 H -0.03 -0.03 0.01 -0.55 8.50 7.90 1u34A8 CYS 60 HA -0.31 0.02 0.02 -0.75 4.58 3.56 1u34A8 CYS 60 HB3 -1.19 0.04 -0.14 -0.04 2.97 1.64 1u34A8 CYS 60 HB2 -0.17 -0.11 -0.07 -0.04 2.97 2.57 1u34A8 ASN 61 H 0.02 0.07 0.07 -0.55 8.53 8.14 1u34A8 ASN 61 HA 0.13 0.14 0.85 -0.75 4.76 5.12 1u34A8 ASN 61 HB3 0.13 0.07 -0.01 -0.04 2.79 2.95 1u34A8 ASN 61 HD21 0.06 0.34 0.16 -0.04 7.03 7.55 1u34A8 ASN 61 HD22 -0.03 -0.04 0.11 -0.04 7.74 7.73 1u34A8 ASN 61 HB2 0.07 0.10 0.08 -0.04 2.88 3.08 1u34A8 THR 62 H 0.14 0.08 0.17 -0.55 8.28 8.12 1u34A8 THR 62 HA 0.30 0.50 0.88 -0.75 4.39 5.31 1u34A8 THR 62 HB 0.17 -0.29 0.10 -0.04 4.32 4.27 1u34A8 THR 62 HG23 0.07 -0.01 0.04 -0.04 1.22 1.28 1u34A8 THR 63 H 0.17 0.65 0.33 -0.55 8.28 8.89 1u34A8 THR 63 HA 0.06 0.13 0.48 -0.75 4.39 4.31 1u34A8 THR 63 HB 0.18 0.10 -0.47 -0.04 4.32 4.09 1u34A8 THR 63 HG23 0.19 0.03 -0.17 -0.04 1.22 1.23 1u34A8 LEU 64 H 0.02 0.25 0.24 -0.55 8.37 8.33 1u34A8 LEU 64 HA -0.08 0.38 0.89 -0.75 4.35 4.78 1u34A8 LEU 64 HB3 -0.08 -0.04 -0.15 -0.04 1.64 1.33 1u34A8 LEU 64 HG -0.01 0.02 0.14 -0.04 1.64 1.75 1u34A8 LEU 64 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 1u34A8 LEU 64 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.72 1u34A8 LEU 64 HB2 -0.10 -0.19 -0.09 -0.04 1.64 1.22 1u34A8 ASP 65 H -0.05 -0.10 0.04 -0.55 8.40 7.75 1u34A8 ASP 65 HA 0.03 0.37 0.99 -0.75 4.63 5.26 1u34A8 ASP 65 HB3 0.01 -0.25 0.13 -0.04 2.70 2.56 1u34A8 ASP 65 HB2 0.14 0.12 0.03 -0.04 2.71 2.96 1u34A8 GLN 66 H -0.01 0.22 0.18 -0.55 8.47 8.32 1u34A8 GLN 66 HA -0.02 0.20 0.66 -0.75 4.36 4.45 1u34A8 GLN 66 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 1u34A8 GLN 66 HG3 -0.00 0.01 0.01 -0.04 2.39 2.37 1u34A8 GLN 66 HE21 -0.01 0.00 0.04 -0.04 6.97 6.96 1u34A8 GLN 66 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 1u34A8 GLN 66 HB2 -0.01 0.01 0.15 -0.04 2.15 2.25 1u34A8 GLN 66 HG2 -0.01 0.03 0.08 -0.04 2.40 2.46 1u34A8 ILE 67 H -0.06 -0.06 -0.41 -0.55 8.25 7.17 1u34A8 ILE 67 HA -0.09 0.30 0.85 -0.75 4.18 4.49 1u34A8 ILE 67 HB -0.28 0.07 0.14 -0.04 1.89 1.77 1u34A8 ILE 67 HG13 -0.09 -0.10 0.00 -0.04 1.21 0.99 1u34A8 ILE 67 HG23 -0.15 0.05 -0.03 -0.04 0.93 0.75 1u34A8 ILE 67 HD13 -0.38 0.02 -0.01 -0.04 0.88 0.47 1u34A8 ILE 67 HG12 -0.10 -0.05 -0.03 -0.04 1.49 1.27 1u34A8 GLY 68 H -0.07 0.24 -0.41 -0.55 8.43 7.63 1u34A8 GLY 68 HA2 -0.09 0.05 0.24 -0.51 4.01 3.70 1u34A8 GLY 68 HA3 -0.10 0.08 0.30 -0.51 4.01 3.78 1u34A8 THR 69 H -0.19 -0.17 -0.41 -0.55 8.28 6.96 1u34A8 THR 69 HA -0.59 0.27 0.92 -0.75 4.39 4.24 1u34A8 THR 69 HB -0.65 0.01 0.04 -0.04 4.32 3.68 1u34A8 THR 69 HG23 -0.19 0.05 -0.06 -0.04 1.22 0.98 1u34A8 CYS 70 H -0.47 0.24 -0.08 -0.55 8.50 7.64 1u34A8 CYS 70 HA -0.26 0.06 0.36 -0.75 4.58 3.98 1u34A8 CYS 70 HB3 -0.20 -0.01 0.00 -0.04 2.97 2.72 1u34A8 CYS 70 HB2 -0.08 -0.06 -0.07 -0.04 2.97 2.72 1u34A8 TRP 71 H -0.08 0.74 0.32 -0.55 7.97 8.40 1u34A8 TRP 71 HA -0.11 0.19 0.92 -0.75 4.62 4.86 1u34A8 TRP 71 HB3 -0.49 0.01 0.00 -0.04 3.23 2.72 1u34A8 TRP 71 HD1 -0.43 0.03 0.06 -0.04 7.22 6.83 1u34A8 TRP 71 HE1 -0.24 -0.18 0.02 -0.04 10.20 9.75 1u34A8 TRP 71 HE3 -0.15 0.06 -0.00 -0.04 7.59 7.45 1u34A8 TRP 71 HZ2 -0.07 -0.07 0.00 -0.04 7.44 7.25 1u34A8 TRP 71 HZ3 -0.07 0.02 -0.04 -0.04 7.13 7.00 1u34A8 TRP 71 HH2 0.01 0.07 -0.03 -0.04 7.19 7.20 1u34A8 TRP 71 HB2 -0.61 0.02 0.15 -0.04 3.23 2.74 1u34A8 PRO 72 HA 0.19 -0.03 0.47 -0.51 4.44 4.56 1u34A8 PRO 72 HB3 0.12 -0.09 0.03 -0.04 2.02 2.05 1u34A8 PRO 72 HG3 0.09 0.01 0.03 -0.04 2.03 2.13 1u34A8 PRO 72 HD3 0.08 0.27 0.18 -0.04 3.65 4.15 1u34A8 PRO 72 HB2 0.16 0.11 -0.04 -0.04 2.28 2.48 1u34A8 PRO 72 HG2 0.16 0.06 0.03 -0.04 2.03 2.25 1u34A8 PRO 72 HD2 0.29 0.08 0.18 -0.04 3.68 4.19 1u34A8 GLN 73 H 0.23 -0.08 -0.02 -0.55 8.47 8.06 1u34A8 GLN 73 HA 0.36 0.15 -0.24 -0.75 4.36 3.88 1u34A8 GLN 73 HB3 0.48 0.19 0.03 -0.04 2.02 2.68 1u34A8 GLN 73 HG3 0.19 -0.11 0.05 -0.04 2.39 2.48 1u34A8 GLN 73 HE21 0.04 -0.11 0.07 -0.04 6.97 6.94 1u34A8 GLN 73 HE22 -0.15 0.03 0.04 -0.04 7.69 7.56 1u34A8 GLN 73 HB2 0.28 -0.07 -0.03 -0.04 2.15 2.28 1u34A8 GLN 73 HG2 0.21 -0.10 -0.02 -0.04 2.40 2.44 1u34A8 SER 74 H 0.30 0.65 0.06 -0.55 8.46 8.93 1u34A8 SER 74 HA 0.11 0.08 0.51 -0.75 4.49 4.43 1u34A8 SER 74 HB3 0.18 -0.11 0.10 -0.04 3.93 4.07 1u34A8 SER 74 HB2 0.11 -0.04 -0.12 -0.04 3.95 3.85 1u34A8 ALA 75 H -0.01 0.12 0.12 -0.55 8.40 8.08 1u34A8 ALA 75 HA -0.02 0.09 0.61 -0.75 4.34 4.27 1u34A8 ALA 75 HB3 -0.06 0.04 0.07 -0.04 1.41 1.42 1u34A8 PRO 76 HA -0.17 0.06 0.60 -0.51 4.44 4.42 1u34A8 PRO 76 HB3 -0.08 -0.11 0.07 -0.04 2.02 1.86 1u34A8 PRO 76 HG3 0.01 0.09 -0.00 -0.04 2.03 2.09 1u34A8 PRO 76 HD3 0.08 0.08 0.30 -0.04 3.65 4.07 1u34A8 PRO 76 HB2 -0.06 0.03 0.04 -0.04 2.28 2.25 1u34A8 PRO 76 HG2 -0.01 0.09 0.06 -0.04 2.03 2.12 1u34A8 PRO 76 HD2 -0.01 0.13 0.22 -0.04 3.68 3.97 1u34A8 GLY 77 H -0.11 0.40 -0.30 -0.55 8.43 7.86 1u34A8 GLY 77 HA2 -0.04 0.14 0.33 -0.51 4.01 3.92 1u34A8 GLY 77 HA3 -0.04 0.01 0.42 -0.51 4.01 3.89 1u34A8 ALA 78 H -0.09 0.02 -0.23 -0.55 8.40 7.55 1u34A8 ALA 78 HA 0.00 0.20 0.63 -0.75 4.34 4.42 1u34A8 ALA 78 HB3 0.01 0.01 -0.01 -0.04 1.41 1.37 1u34A8 LEU 79 H 0.07 0.22 0.01 -0.55 8.37 8.11 1u34A8 LEU 79 HA 0.11 -0.01 0.54 -0.75 4.35 4.24 1u34A8 LEU 79 HB3 0.03 -0.05 0.07 -0.04 1.64 1.66 1u34A8 LEU 79 HG 0.06 -0.03 0.43 -0.04 1.64 2.06 1u34A8 LEU 79 HD13 0.03 0.04 -0.11 -0.04 0.93 0.85 1u34A8 LEU 79 HD23 0.08 0.05 -0.04 -0.04 0.89 0.93 1u34A8 LEU 79 HB2 0.04 -0.01 -0.08 -0.04 1.64 1.54 1u34A8 VAL 80 H 0.06 0.13 -0.12 -0.55 8.24 7.76 1u34A8 VAL 80 HA -0.01 0.21 0.63 -0.75 4.13 4.21 1u34A8 VAL 80 HB -0.61 -0.09 0.08 -0.04 2.12 1.45 1u34A8 VAL 80 HG13 -0.33 0.02 0.04 -0.04 0.97 0.66 1u34A8 VAL 80 HG23 0.22 0.01 -0.08 -0.04 0.95 1.05 1u34A8 GLU 81 H -0.09 0.43 -0.51 -0.55 8.60 7.89 1u34A8 GLU 81 HA -0.26 -0.14 0.43 -0.75 4.29 3.57 1u34A8 GLU 81 HB3 -0.95 0.01 0.01 -0.04 1.99 1.02 1u34A8 GLU 81 HG3 -0.03 -0.09 -0.20 -0.04 2.34 1.98 1u34A8 GLU 81 HB2 -0.27 0.06 -0.01 -0.04 2.09 1.83 1u34A8 GLU 81 HG2 0.13 -0.05 -0.10 -0.04 2.34 2.28 1u34A8 ARG 82 H -0.37 0.21 -0.19 -0.55 8.46 7.55 1u34A8 ARG 82 HA -0.20 0.11 0.55 -0.75 4.34 4.04 1u34A8 ARG 82 HB3 -0.05 0.06 -0.04 -0.04 1.80 1.72 1u34A8 ARG 82 HG3 -0.00 -0.05 -0.90 -0.04 1.67 0.67 1u34A8 ARG 82 HD3 0.05 -0.08 -0.00 -0.04 3.22 3.15 1u34A8 ARG 82 HB2 0.02 0.02 -0.10 -0.04 1.90 1.80 1u34A8 ARG 82 HG2 -0.04 0.10 0.10 -0.04 1.67 1.80 1u34A8 ARG 82 HD2 0.12 -0.00 -0.05 -0.04 3.22 3.24 1u34A8 PRO 83 HA -0.19 0.01 0.61 -0.51 4.44 4.36 1u34A8 PRO 83 HB3 -0.22 -0.00 0.13 -0.04 2.02 1.89 1u34A8 PRO 83 HG3 -0.27 0.04 0.05 -0.04 2.03 1.81 1u34A8 PRO 83 HD3 -0.27 0.13 0.09 -0.04 3.65 3.56 1u34A8 PRO 83 HB2 -0.84 0.14 0.02 -0.04 2.28 1.57 1u34A8 PRO 83 HG2 -1.05 0.02 0.03 -0.04 2.03 0.99 1u34A8 PRO 83 HD2 -0.28 0.08 0.16 -0.04 3.68 3.60 1u34A8 CYS 84 H -0.07 0.01 0.13 -0.55 8.50 8.03 1u34A8 CYS 84 HA -0.03 0.01 0.27 -0.75 4.58 4.08 1u34A8 CYS 84 HB3 0.24 0.06 0.11 -0.04 2.97 3.34 1u34A8 CYS 84 HB2 0.41 0.02 0.00 -0.04 2.97 3.37 1u34A8 PRO 85 HA 0.14 0.00 0.33 -0.51 4.44 4.39 1u34A8 PRO 85 HB3 0.05 0.37 -0.09 -0.04 2.02 2.32 1u34A8 PRO 85 HG3 0.02 0.44 0.07 -0.04 2.03 2.52 1u34A8 PRO 85 HD3 0.01 -0.03 0.09 -0.04 3.65 3.67 1u34A8 PRO 85 HB2 0.09 0.04 -0.00 -0.04 2.28 2.37 1u34A8 PRO 85 HG2 0.03 -0.04 -0.00 -0.04 2.03 1.98 1u34A8 PRO 85 HD2 0.08 -0.00 0.14 -0.04 3.68 3.86 1u34A8 GLU 86 H 0.09 0.34 0.13 -0.55 8.60 8.60 1u34A8 GLU 86 HA -0.13 -0.04 0.54 -0.75 4.29 3.90 1u34A8 GLU 86 HB3 -0.03 -0.31 0.05 -0.04 1.99 1.65 1u34A8 GLU 86 HG3 -0.04 0.03 -0.13 -0.04 2.34 2.16 1u34A8 GLU 86 HB2 -0.09 0.25 -0.01 -0.04 2.09 2.20 1u34A8 GLU 86 HG2 0.03 0.01 0.18 -0.04 2.34 2.52 1u34A8 TYR 87 H -0.23 -0.01 0.18 -0.55 8.29 7.68 1u34A8 TYR 87 HA -0.04 0.10 0.46 -0.75 4.56 4.33 1u34A8 TYR 87 HB3 0.11 -0.07 -0.03 -0.04 2.98 2.95 1u34A8 TYR 87 HD2 0.05 0.08 -0.03 -0.04 7.15 7.21 1u34A8 TYR 87 HE2 0.03 -0.02 0.01 -0.04 6.85 6.83 1u34A8 TYR 87 HB2 -0.00 0.07 -0.67 -0.04 3.06 2.41 1u34A8 PHE 88 H -0.33 0.06 0.22 -0.55 8.34 7.74 1u34A8 PHE 88 HA 0.09 0.23 0.88 -0.75 4.62 5.06 1u34A8 PHE 88 HB3 0.11 0.02 0.07 -0.04 3.06 3.22 1u34A8 PHE 88 HD2 0.07 0.01 -0.11 -0.04 7.28 7.21 1u34A8 PHE 88 HE2 0.06 -0.05 0.04 -0.04 7.38 7.38 1u34A8 PHE 88 HZ 0.08 -0.04 0.03 -0.04 7.32 7.34 1u34A8 PHE 88 HB2 0.07 0.02 0.06 -0.04 3.15 3.25 1u34A8 ASN 89 H -1.22 -0.05 0.19 -0.55 8.53 6.91 1u34A8 ASN 89 HA 0.11 0.21 0.66 -0.75 4.76 4.98 1u34A8 ASN 89 HB3 0.19 0.04 0.07 -0.04 2.79 3.05 1u34A8 ASN 89 HD21 0.14 0.00 0.00 -0.04 7.03 7.13 1u34A8 ASN 89 HD22 -0.11 0.18 -0.09 -0.04 7.74 7.68 1u34A8 ASN 89 HB2 -0.03 0.01 0.03 -0.04 2.88 2.84 1u34A8 GLY 90 H -0.02 0.15 0.07 -0.55 8.43 8.09 1u34A8 GLY 90 HA2 -0.07 0.21 0.57 -0.51 4.01 4.21 1u34A8 GLY 90 HA3 -0.04 0.02 0.38 -0.51 4.01 3.86 1u34A8 ILE 91 H -0.16 0.16 -0.70 -0.55 8.25 6.99 1u34A8 ILE 91 HA -0.17 0.25 0.81 -0.75 4.18 4.31 1u34A8 ILE 91 HB -0.22 -0.04 -0.10 -0.04 1.89 1.50 1u34A8 ILE 91 HG13 -0.31 0.09 0.07 -0.04 1.21 1.03 1u34A8 ILE 91 HG23 -0.40 -0.02 -0.16 -0.04 0.93 0.32 1u34A8 ILE 91 HD13 -0.24 0.01 -0.03 -0.04 0.88 0.58 1u34A8 ILE 91 HG12 -0.91 -0.05 -0.02 -0.04 1.49 0.47 1u34A8 LYS 92 H -0.36 0.14 -0.04 -0.55 8.42 7.60 1u34A8 LYS 92 HA -0.09 0.21 0.73 -0.75 4.32 4.41 1u34A8 LYS 92 HB3 -0.07 -0.01 0.17 -0.04 1.79 1.84 1u34A8 LYS 92 HG3 -0.06 0.00 -0.09 -0.04 1.46 1.27 1u34A8 LYS 92 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.62 1u34A8 LYS 92 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 1u34A8 LYS 92 HB2 -0.11 -0.04 -0.09 -0.04 1.87 1.60 1u34A8 LYS 92 HG2 -0.06 0.11 0.11 -0.04 1.46 1.58 1u34A8 LYS 92 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.57 1u34A8 LYS 92 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1u34A8 TYR 93 H -0.03 0.10 -0.05 -0.55 8.29 7.76 1u34A8 TYR 93 HA -0.02 0.09 0.66 -0.75 4.56 4.53 1u34A8 TYR 93 HB3 -0.02 0.10 -0.12 -0.04 2.98 2.90 1u34A8 TYR 93 HD2 -0.04 0.02 -0.05 -0.04 7.15 7.04 1u34A8 TYR 93 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.77 1u34A8 TYR 93 HB2 -0.05 -0.12 0.04 -0.04 3.06 2.90 1u34A8 ASN 94 H 0.16 0.03 0.20 -0.55 8.53 8.37 1u34A8 ASN 94 HA 0.06 0.24 0.85 -0.75 4.76 5.15 1u34A8 ASN 94 HB3 0.04 0.01 0.02 -0.04 2.79 2.81 1u34A8 ASN 94 HD21 0.02 0.00 -0.03 -0.04 7.03 6.98 1u34A8 ASN 94 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.71 1u34A8 ASN 94 HB2 0.05 -0.05 0.07 -0.04 2.88 2.92 1u34A8 THR 95 H 0.06 -0.11 0.05 -0.55 8.28 7.73 1u34A8 THR 95 HA 0.01 -0.04 0.34 -0.75 4.39 3.95 1u34A8 THR 95 HB -0.05 0.14 -0.14 -0.04 4.32 4.23 1u34A8 THR 95 HG23 -0.05 -0.03 0.08 -0.04 1.22 1.18 1u34A8 THR 96 H 0.01 0.03 0.16 -0.55 8.28 7.94 1u34A8 THR 96 HA -0.00 0.09 0.43 -0.75 4.39 4.15 1u34A8 THR 96 HB -0.05 0.00 0.07 -0.04 4.32 4.31 1u34A8 THR 96 HG23 -0.01 0.00 0.11 -0.04 1.22 1.28 1u34A8 ARG 97 H 0.03 0.16 -0.06 -0.55 8.46 8.03 1u34A8 ARG 97 HA 0.01 0.18 0.63 -0.75 4.34 4.41 1u34A8 ARG 97 HB3 0.02 0.07 -0.10 -0.04 1.80 1.74 1u34A8 ARG 97 HG3 0.21 0.19 -0.13 -0.04 1.67 1.90 1u34A8 ARG 97 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.13 1u34A8 ARG 97 HB2 0.09 -0.09 0.11 -0.04 1.90 1.98 1u34A8 ARG 97 HG2 0.04 -0.14 -0.04 -0.04 1.67 1.49 1u34A8 ARG 97 HD2 -0.06 0.02 -0.02 -0.04 3.22 3.12 1u34A8 ASN 98 H -0.03 0.05 0.08 -0.55 8.53 8.08 1u34A8 ASN 98 HA -0.14 0.17 -0.04 -0.75 4.76 4.01 1u34A8 ASN 98 HB3 -0.13 -0.01 0.13 -0.04 2.79 2.74 1u34A8 ASN 98 HD21 -0.09 0.02 0.07 -0.04 7.03 6.99 1u34A8 ASN 98 HD22 -0.04 0.04 -0.01 -0.04 7.74 7.68 1u34A8 ASN 98 HB2 -0.25 -0.10 0.14 -0.04 2.88 2.63 1u34A8 ALA 99 H -0.17 0.36 0.39 -0.55 8.40 8.43 1u34A8 ALA 99 HA 0.14 -0.06 0.32 -0.75 4.34 3.98 1u34A8 ALA 99 HB3 0.32 0.08 -0.07 -0.04 1.41 1.69 1u34A8 TYR 100 H 0.08 0.12 0.11 -0.55 8.29 8.04 1u34A8 TYR 100 HA -0.05 0.06 0.36 -0.75 4.56 4.17 1u34A8 TYR 100 HB3 -0.00 -0.05 0.25 -0.04 2.98 3.14 1u34A8 TYR 100 HD2 -0.03 -0.01 0.04 -0.04 7.15 7.11 1u34A8 TYR 100 HE2 -0.02 0.02 0.03 -0.04 6.85 6.83 1u34A8 TYR 100 HB2 -0.01 -0.12 -0.62 -0.04 3.06 2.26 1u34A8 ARG 101 H -0.19 0.26 -0.01 -0.55 8.46 7.97 1u34A8 ARG 101 HA -0.01 0.16 0.83 -0.75 4.34 4.56 1u34A8 ARG 101 HB3 -0.41 0.06 -0.08 -0.04 1.80 1.33 1u34A8 ARG 101 HG3 -0.18 -0.08 -0.12 -0.04 1.67 1.25 1u34A8 ARG 101 HD3 0.11 -0.01 0.07 -0.04 3.22 3.35 1u34A8 ARG 101 HB2 -0.58 0.00 0.08 -0.04 1.90 1.36 1u34A8 ARG 101 HG2 -0.04 -0.01 0.05 -0.04 1.67 1.63 1u34A8 ARG 101 HD2 -0.80 0.08 -0.04 -0.04 3.22 2.42 1u34A8 GLU 102 H 0.09 0.18 0.18 -0.55 8.60 8.50 1u34A8 GLU 102 HA 0.11 0.22 0.97 -0.75 4.29 4.84 1u34A8 GLU 102 HB3 0.06 0.06 -0.10 -0.04 1.99 1.97 1u34A8 GLU 102 HG3 0.06 -0.00 -0.17 -0.04 2.34 2.18 1u34A8 GLU 102 HB2 0.05 0.11 -0.00 -0.04 2.09 2.21 1u34A8 GLU 102 HG2 0.07 -0.14 0.08 -0.04 2.34 2.31 1u34A8 CYS 103 H 0.04 0.64 0.11 -0.55 8.50 8.75 1u34A8 CYS 103 HA -0.14 0.29 1.15 -0.75 4.58 5.12 1u34A8 CYS 103 HB3 -0.30 -0.21 0.13 -0.04 2.97 2.54 1u34A8 CYS 103 HB2 -0.19 -0.09 -0.14 -0.04 2.97 2.51 1u34A8 LEU 104 H -0.14 0.48 0.18 -0.55 8.37 8.34 1u34A8 LEU 104 HA -0.04 0.18 0.52 -0.75 4.35 4.25 1u34A8 LEU 104 HB3 -0.05 -0.17 0.08 -0.04 1.64 1.46 1u34A8 LEU 104 HG -0.01 0.04 -0.07 -0.04 1.64 1.56 1u34A8 LEU 104 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.89 1u34A8 LEU 104 HD23 -0.02 -0.03 0.06 -0.04 0.89 0.87 1u34A8 LEU 104 HB2 -0.07 0.09 0.06 -0.04 1.64 1.69 1u34A8 GLU 105 H -0.04 0.24 0.19 -0.55 8.60 8.44 1u34A8 GLU 105 HA -0.06 0.11 0.48 -0.75 4.29 4.07 1u34A8 GLU 105 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 1u34A8 GLU 105 HG3 -0.03 0.06 -0.03 -0.04 2.34 2.30 1u34A8 GLU 105 HB2 -0.03 0.01 0.14 -0.04 2.09 2.17 1u34A8 GLU 105 HG2 -0.03 0.02 0.10 -0.04 2.34 2.40 1u34A8 ASN 106 H -0.06 -0.07 -0.46 -0.55 8.53 7.39 1u34A8 ASN 106 HA -0.05 0.25 0.72 -0.75 4.76 4.93 1u34A8 ASN 106 HB3 -0.05 0.05 -0.12 -0.04 2.79 2.63 1u34A8 ASN 106 HD21 -0.03 -0.07 -0.10 -0.04 7.03 6.78 1u34A8 ASN 106 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.69 1u34A8 ASN 106 HB2 -0.04 -0.11 0.01 -0.04 2.88 2.70 1u34A8 GLY 107 H -0.11 0.10 -0.34 -0.55 8.43 7.54 1u34A8 GLY 107 HA2 -0.15 -0.14 0.30 -0.51 4.01 3.51 1u34A8 GLY 107 HA3 -0.09 0.48 0.59 -0.51 4.01 4.48 1u34A8 THR 108 H -0.24 0.07 0.16 -0.55 8.28 7.72 1u34A8 THR 108 HA -0.23 0.18 0.65 -0.75 4.39 4.24 1u34A8 THR 108 HB -0.03 0.13 -0.02 -0.04 4.32 4.36 1u34A8 THR 108 HG23 -0.06 -0.01 -0.28 -0.04 1.22 0.82 1u34A8 TRP 109 H 0.11 0.18 0.13 -0.55 7.97 7.84 1u34A8 TRP 109 HA -0.02 0.23 1.00 -0.75 4.62 5.07 1u34A8 TRP 109 HB3 -0.04 -0.11 0.16 -0.04 3.23 3.20 1u34A8 TRP 109 HD1 0.07 0.00 -0.12 -0.04 7.22 7.13 1u34A8 TRP 109 HE1 0.12 0.51 -0.11 -0.04 10.20 10.68 1u34A8 TRP 109 HE3 -0.12 0.17 -0.11 -0.04 7.59 7.49 1u34A8 TRP 109 HZ2 0.11 0.24 -0.27 -0.04 7.44 7.47 1u34A8 TRP 109 HZ3 -0.15 -0.20 -0.35 -0.04 7.13 6.39 1u34A8 TRP 109 HH2 -0.03 -0.02 -0.16 -0.04 7.19 6.94 1u34A8 TRP 109 HB2 0.02 0.08 0.04 -0.04 3.23 3.33 1u34A8 ALA 110 H 0.28 0.09 0.14 -0.55 8.40 8.36 1u34A8 ALA 110 HA 0.10 0.21 0.83 -0.75 4.34 4.72 1u34A8 ALA 110 HB3 0.08 0.01 0.09 -0.04 1.41 1.54 1u34A8 SER 111 H 0.05 0.12 0.14 -0.55 8.46 8.23 1u34A8 SER 111 HA 0.06 0.10 0.39 -0.75 4.49 4.29 1u34A8 SER 111 HB3 0.03 0.03 0.04 -0.04 3.93 3.99 1u34A8 SER 111 HB2 0.03 -0.02 0.13 -0.04 3.95 4.06 1u34A8 ARG 112 H 0.04 0.19 -0.02 -0.55 8.46 8.11 1u34A8 ARG 112 HA 0.02 0.11 0.49 -0.75 4.34 4.21 1u34A8 ARG 112 HB3 0.02 0.18 -0.12 -0.04 1.80 1.84 1u34A8 ARG 112 HG3 0.02 0.07 -0.02 -0.04 1.67 1.70 1u34A8 ARG 112 HD3 -0.01 -0.14 0.03 -0.04 3.22 3.05 1u34A8 ARG 112 HB2 0.02 -0.05 -0.23 -0.04 1.90 1.60 1u34A8 ARG 112 HG2 0.02 -0.06 0.24 -0.04 1.67 1.82 1u34A8 ARG 112 HD2 -0.01 0.06 -0.01 -0.04 3.22 3.22 1u34A8 VAL 113 H 0.01 0.11 0.06 -0.55 8.24 7.88 1u34A8 VAL 113 HA 0.02 0.01 0.38 -0.75 4.13 3.79 1u34A8 VAL 113 HB 0.10 0.09 -0.05 -0.04 2.12 2.22 1u34A8 VAL 113 HG13 0.16 0.02 -0.07 -0.04 0.97 1.04 1u34A8 VAL 113 HG23 -0.00 0.02 0.03 -0.04 0.95 0.95 1u34A8 ASN 114 H 0.11 0.25 0.02 -0.55 8.53 8.36 1u34A8 ASN 114 HA 0.08 0.12 0.28 -0.75 4.76 4.49 1u34A8 ASN 114 HB3 0.13 0.07 0.17 -0.04 2.79 3.11 1u34A8 ASN 114 HD21 0.12 -0.06 -0.18 -0.04 7.03 6.88 1u34A8 ASN 114 HD22 0.05 0.13 -0.06 -0.04 7.74 7.82 1u34A8 ASN 114 HB2 0.02 0.09 0.12 -0.04 2.88 3.07 1u34A8 TYR 115 H 0.28 0.01 -0.24 -0.55 8.29 7.79 1u34A8 TYR 115 HA 0.10 -0.05 0.14 -0.75 4.56 3.99 1u34A8 TYR 115 HB3 0.04 0.09 0.11 -0.04 2.98 3.19 1u34A8 TYR 115 HD2 0.07 -0.11 -0.07 -0.04 7.15 7.00 1u34A8 TYR 115 HE2 0.12 0.03 0.07 -0.04 6.85 7.03 1u34A8 TYR 115 HB2 0.06 0.10 -0.61 -0.04 3.06 2.57 1u34A8 SER 116 H 0.11 -0.08 -0.47 -0.55 8.46 7.46 1u34A8 SER 116 HA 0.04 0.27 0.93 -0.75 4.49 4.99 1u34A8 SER 116 HB3 0.16 -0.05 -0.07 -0.04 3.93 3.94 1u34A8 SER 116 HB2 0.09 0.19 -0.10 -0.04 3.95 4.09 1u34A8 HIS 117 H 0.09 -0.05 -0.15 -0.55 8.41 7.75 1u34A8 HIS 117 HA -0.03 0.28 0.69 -0.75 4.63 4.82 1u34A8 HIS 117 HB3 -0.05 -0.02 0.22 -0.04 3.20 3.31 1u34A8 HIS 117 HD2 -0.03 -0.02 0.03 -0.04 6.97 6.91 1u34A8 HIS 117 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.64 1u34A8 HIS 117 HB2 -0.11 -0.07 0.00 -0.04 3.26 3.05 1u34A8 CYS 118 H -0.05 0.25 -0.28 -0.55 8.50 7.87 1u34A8 CYS 118 HA -0.03 0.02 0.46 -0.75 4.58 4.28 1u34A8 CYS 118 HB3 -0.10 0.08 0.09 -0.04 2.97 3.00 1u34A8 CYS 118 HB2 -0.17 -0.02 0.02 -0.04 2.97 2.76 1u34A8 GLU 119 H 0.10 0.72 0.25 -0.55 8.60 9.11 1u34A8 GLU 119 HA 0.13 0.09 0.35 -0.75 4.29 4.10 1u34A8 GLU 119 HB3 0.36 -0.07 0.15 -0.04 1.99 2.38 1u34A8 GLU 119 HG3 0.29 0.05 0.03 -0.04 2.34 2.67 1u34A8 GLU 119 HB2 0.35 0.06 -0.16 -0.04 2.09 2.30 1u34A8 GLU 119 HG2 0.14 -0.05 0.12 -0.04 2.34 2.51 1u34A8 PRO 120 HA -0.09 0.15 0.37 -0.51 4.44 4.35 1u34A8 PRO 120 HB3 -0.14 0.04 0.01 -0.04 2.02 1.89 1u34A8 PRO 120 HG3 -0.01 0.03 0.01 -0.04 2.03 2.02 1u34A8 PRO 120 HD3 0.09 0.07 -0.06 -0.04 3.65 3.71 1u34A8 PRO 120 HB2 -0.04 0.07 0.14 -0.04 2.28 2.41 1u34A8 PRO 120 HG2 0.09 0.05 0.00 -0.04 2.03 2.13 1u34A8 PRO 120 HD2 0.11 0.10 0.02 -0.04 3.68 3.86 1u34A8 ILE 121 H -0.04 0.67 -0.13 -0.55 8.25 8.21 1u34A8 ILE 121 HA 0.11 -0.04 0.27 -0.75 4.18 3.76 1u34A8 ILE 121 HB -0.02 0.02 -0.22 -0.04 1.89 1.63 1u34A8 ILE 121 HG13 -0.01 0.00 -0.01 -0.04 1.21 1.16 1u34A8 ILE 121 HG23 0.04 -0.01 -0.02 -0.04 0.93 0.89 1u34A8 ILE 121 HD13 0.18 -0.00 -0.02 -0.04 0.88 0.99 1u34A8 ILE 121 HG12 -0.11 0.05 0.04 -0.04 1.49 1.43 1u34A8 LEU 122 H 0.12 0.13 -0.17 -0.55 8.37 7.90 1u34A8 LEU 122 HA 0.06 0.13 0.74 -0.75 4.35 4.52 1u34A8 LEU 122 HB3 0.08 -0.09 -0.19 -0.04 1.64 1.40 1u34A8 LEU 122 HG 0.07 -0.03 -0.16 -0.04 1.64 1.48 1u34A8 LEU 122 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.90 1u34A8 LEU 122 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.89 1u34A8 LEU 122 HB2 0.06 0.16 -0.07 -0.04 1.64 1.75 1u34A8 ASP 123 H 0.05 0.18 -0.07 -0.55 8.40 8.01 1u34A8 ASP 123 HA 0.05 0.10 0.43 -0.75 4.63 4.45 1u34A8 ASP 123 HB3 0.05 -0.03 0.06 -0.04 2.70 2.74 1u34A8 ASP 123 HB2 0.07 0.10 -0.21 -0.04 2.71 2.63 1u34A8 ASP 124 H 0.03 0.35 0.18 -0.55 8.40 8.42 1u34A8 ASP 124 HA 0.02 0.13 0.45 -0.75 4.63 4.48 1u34A8 ASP 124 HB3 0.03 -0.01 -0.09 -0.04 2.70 2.58 1u34A8 ASP 124 HB2 0.03 0.02 -0.37 -0.04 2.71 2.34 1u34A8 LYS 125 H 0.02 0.19 -0.01 -0.55 8.42 8.06 1u34A8 LYS 125 HA 0.03 0.15 0.63 -0.75 4.32 4.38 1u34A8 LYS 125 HB3 0.01 0.00 0.13 -0.04 1.79 1.90 1u34A8 LYS 125 HG3 0.03 0.03 0.00 -0.04 1.46 1.48 1u34A8 LYS 125 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 1u34A8 LYS 125 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1u34A8 LYS 125 HB2 0.02 0.03 -0.24 -0.04 1.87 1.64 1u34A8 LYS 125 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 1u34A8 LYS 125 HD2 0.03 0.01 -0.01 -0.04 1.69 1.67 1u34A8 LYS 125 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1u34A8 GLN 126 H 0.03 0.17 0.01 -0.55 8.47 8.13 1u34A8 GLN 126 HA 0.02 0.17 0.89 -0.75 4.36 4.69 1u34A8 GLN 126 HB3 0.02 -0.02 0.06 -0.04 2.02 2.03 1u34A8 GLN 126 HG3 0.03 -0.02 0.21 -0.04 2.39 2.57 1u34A8 GLN 126 HE21 0.03 -0.01 0.07 -0.04 6.97 7.01 1u34A8 GLN 126 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1u34A8 GLN 126 HB2 0.02 0.04 0.03 -0.04 2.15 2.21 1u34A8 GLN 126 HG2 0.02 0.00 0.05 -0.04 2.40 2.44 1u34A8 ARG 127 H 0.02 0.37 0.24 -0.55 8.46 8.55 1u34A8 ARG 127 HA 0.06 0.06 0.37 -0.75 4.34 4.09 1u34A8 ARG 127 HB3 0.08 0.21 0.04 -0.04 1.80 2.09 1u34A8 ARG 127 HG3 0.03 0.03 -0.19 -0.04 1.67 1.50 1u34A8 ARG 127 HD3 0.12 -0.03 -0.15 -0.04 3.22 3.13 1u34A8 ARG 127 HB2 0.17 -0.06 0.03 -0.04 1.90 2.00 1u34A8 ARG 127 HG2 0.05 -0.03 -0.46 -0.04 1.67 1.19 1u34A8 ARG 127 HD2 0.02 0.00 -0.12 -0.04 3.22 3.09 1u34A8 LYS 128 H 0.13 0.19 0.01 -0.55 8.42 8.19 1u34A8 LYS 128 HA -0.07 0.04 0.46 -0.75 4.32 4.00 1u34A8 LYS 128 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.69 1u34A8 LYS 128 HG3 -0.00 -0.01 -0.24 -0.04 1.46 1.17 1u34A8 LYS 128 HD3 -0.05 0.08 0.13 -0.04 1.68 1.79 1u34A8 LYS 128 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1u34A8 LYS 128 HB2 -0.00 0.25 0.10 -0.04 1.87 2.17 1u34A8 LYS 128 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.38 1u34A8 LYS 128 HD2 -0.07 -0.02 -0.02 -0.04 1.69 1.54 1u34A8 LYS 128 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1u34A8 TYR 129 H -0.31 0.29 0.15 -0.55 8.29 7.87 1u34A8 TYR 129 HA 0.02 0.14 0.70 -0.75 4.56 4.66 1u34A8 TYR 129 HB3 0.01 0.02 -0.23 -0.04 2.98 2.74 1u34A8 TYR 129 HD2 0.01 -0.03 -0.26 -0.04 7.15 6.83 1u34A8 TYR 129 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 1u34A8 TYR 129 HB2 0.01 0.03 0.05 -0.04 3.06 3.11 1u34A8 ASP 130 H 0.14 0.35 0.22 -0.55 8.40 8.56 1u34A8 ASP 130 HA 0.16 0.07 0.37 -0.75 4.63 4.47 1u34A8 ASP 130 HB3 0.09 -0.00 -0.10 -0.04 2.70 2.65 1u34A8 ASP 130 HB2 -0.01 -0.06 -0.43 -0.04 2.71 2.18 1u34A8 LEU 131 H 0.13 0.22 0.05 -0.55 8.37 8.22 1u34A8 LEU 131 HA 0.06 0.09 0.56 -0.75 4.35 4.31 1u34A8 LEU 131 HB3 0.08 -0.04 0.00 -0.04 1.64 1.64 1u34A8 LEU 131 HG 0.05 0.01 -0.19 -0.04 1.64 1.47 1u34A8 LEU 131 HD13 0.03 0.02 0.05 -0.04 0.93 0.99 1u34A8 LEU 131 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1u34A8 LEU 131 HB2 0.06 0.16 -0.05 -0.04 1.64 1.78 1u34A8 HIS 132 H -0.03 0.39 0.20 -0.55 8.41 8.42 1u34A8 HIS 132 HA 0.06 0.09 0.47 -0.75 4.63 4.49 1u34A8 HIS 132 HB3 0.03 0.06 -0.30 -0.04 3.20 2.95 1u34A8 HIS 132 HD2 0.01 -0.14 -0.08 -0.04 6.97 6.72 1u34A8 HIS 132 HE1 -0.04 0.00 -0.08 -0.04 7.75 7.59 1u34A8 HIS 132 HB2 0.05 -0.05 0.17 -0.04 3.26 3.40 1u34A8 TYR 133 H 0.30 0.11 0.06 -0.55 8.29 8.20 1u34A8 TYR 133 HA -0.08 0.16 0.33 -0.75 4.56 4.21 1u34A8 TYR 133 HB3 0.08 0.00 0.12 -0.04 2.98 3.14 1u34A8 TYR 133 HD2 0.02 0.00 0.04 -0.04 7.15 7.17 1u34A8 TYR 133 HE2 0.01 0.01 0.01 -0.04 6.85 6.84 1u34A8 TYR 133 HB2 0.02 0.03 0.07 -0.04 3.06 3.14