============================================================================= 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 16.761 -10.239 7.166 -99.200 -91.000 HIS 16 0.900 -0.572 -11.987 9.236 -99.200 -91.000 TYR 30 0.840 -8.079 14.389 -0.419 -99.200 -91.000 HIS 32 0.900 -5.840 13.304 -8.584 -99.200 -91.000 PHE 39 1.000 -22.673 7.526 -2.634 -99.200 -91.000 TYR 43 0.840 -14.788 1.409 -9.266 -99.200 -91.000 TYR 45 0.840 -12.646 3.068 -13.379 -99.200 -91.000 TRP 57 1.040 -1.050 2.211 -5.045 -99.200 -91.000 TRP6 57 1.020 0.806 1.495 -6.293 -99.200 -91.000 TYR 73 0.840 18.950 -1.140 -17.135 -99.200 -91.000 PHE 74 1.000 19.815 2.137 -9.565 -99.200 -91.000 TYR 79 0.840 18.524 4.627 -3.936 -99.200 -91.000 TYR 86 0.840 6.663 -6.485 -8.289 -99.200 -91.000 TRP 95 1.040 -6.296 -1.568 -5.914 -99.200 -91.000 TRP6 95 1.020 -4.637 -1.692 -7.571 -99.200 -91.000 TYR 101 0.840 3.263 -7.879 -4.187 -99.200 -91.000 HIS 103 0.900 11.398 -9.419 -6.257 -99.200 -91.000 TYR 115 0.840 32.013 -23.189 -0.348 -99.200 -91.000 HIS 118 0.900 37.804 -32.150 0.221 -99.200 -91.000 TYR 119 0.840 46.112 -28.346 3.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u34A4 GLY 15 HA2 -0.00 -0.03 0.22 -0.51 4.01 3.69 1u34A4 GLY 15 HA3 -0.00 -0.10 0.21 -0.51 4.01 3.60 1u34A4 SER 16 H -0.00 0.01 0.07 -0.55 8.46 7.99 1u34A4 SER 16 HA -0.00 -0.03 0.39 -0.75 4.49 4.09 1u34A4 SER 16 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 1u34A4 SER 16 HB2 -0.00 0.17 -0.38 -0.04 3.95 3.70 1u34A4 GLY 17 H -0.00 0.24 0.22 -0.55 8.43 8.34 1u34A4 GLY 17 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 1u34A4 GLY 17 HA3 -0.00 0.09 0.39 -0.51 4.01 3.97 1u34A4 MET 18 H -0.01 0.23 0.05 -0.55 8.47 8.19 1u34A4 MET 18 HA -0.01 0.08 0.59 -0.75 4.52 4.43 1u34A4 MET 18 HB3 -0.01 0.13 -0.01 -0.04 2.03 2.10 1u34A4 MET 18 HG3 -0.01 0.01 0.03 -0.04 2.56 2.55 1u34A4 MET 18 HE3 -0.00 -0.01 -0.07 -0.04 2.10 1.98 1u34A4 MET 18 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.12 1u34A4 MET 18 HG2 -0.01 -0.04 0.11 -0.04 2.63 2.66 1u34A4 LYS 19 H -0.01 0.35 0.21 -0.55 8.42 8.41 1u34A4 LYS 19 HA -0.01 0.08 0.55 -0.75 4.32 4.19 1u34A4 LYS 19 HB3 -0.01 0.14 -0.10 -0.04 1.79 1.78 1u34A4 LYS 19 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.28 1u34A4 LYS 19 HD3 -0.02 0.04 -0.09 -0.04 1.68 1.57 1u34A4 LYS 19 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1u34A4 LYS 19 HB2 -0.01 -0.00 0.13 -0.04 1.87 1.95 1u34A4 LYS 19 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.26 1u34A4 LYS 19 HD2 -0.01 -0.00 -0.14 -0.04 1.69 1.49 1u34A4 LYS 19 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 1u34A4 GLU 20 H -0.02 0.14 0.16 -0.55 8.60 8.34 1u34A4 GLU 20 HA -0.01 0.08 0.37 -0.75 4.29 3.97 1u34A4 GLU 20 HB3 -0.01 0.23 0.28 -0.04 1.99 2.45 1u34A4 GLU 20 HG3 -0.01 -0.01 -0.11 -0.04 2.34 2.17 1u34A4 GLU 20 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 1u34A4 GLU 20 HG2 -0.01 -0.19 -0.37 -0.04 2.34 1.73 1u34A4 THR 21 H -0.02 0.02 0.14 -0.55 8.28 7.88 1u34A4 THR 21 HA -0.02 -0.01 0.39 -0.75 4.39 4.00 1u34A4 THR 21 HB -0.02 -0.00 0.13 -0.04 4.32 4.39 1u34A4 THR 21 HG23 -0.02 -0.01 0.00 -0.04 1.22 1.16 1u34A4 ALA 22 H -0.01 0.00 0.09 -0.55 8.40 7.93 1u34A4 ALA 22 HA -0.03 0.12 0.58 -0.75 4.34 4.26 1u34A4 ALA 22 HB3 -0.03 0.02 -0.03 -0.04 1.41 1.33 1u34A4 ALA 23 H -0.01 0.07 0.14 -0.55 8.40 8.04 1u34A4 ALA 23 HA -0.00 -0.01 0.42 -0.75 4.34 3.99 1u34A4 ALA 23 HB3 0.00 0.03 -0.11 -0.04 1.41 1.29 1u34A4 ALA 24 H 0.01 0.16 0.07 -0.55 8.40 8.09 1u34A4 ALA 24 HA 0.06 0.09 0.49 -0.75 4.34 4.22 1u34A4 ALA 24 HB3 0.02 -0.00 -0.12 -0.04 1.41 1.27 1u34A4 LYS 25 H 0.12 0.24 0.03 -0.55 8.42 8.26 1u34A4 LYS 25 HA 0.02 0.09 0.54 -0.75 4.32 4.21 1u34A4 LYS 25 HB3 -0.03 0.15 0.09 -0.04 1.79 1.96 1u34A4 LYS 25 HG3 -0.09 0.01 -0.03 -0.04 1.46 1.32 1u34A4 LYS 25 HD3 0.02 -0.07 -0.25 -0.04 1.68 1.34 1u34A4 LYS 25 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.92 1u34A4 LYS 25 HB2 -0.09 -0.00 0.03 -0.04 1.87 1.76 1u34A4 LYS 25 HG2 -0.04 0.03 0.10 -0.04 1.46 1.50 1u34A4 LYS 25 HD2 -0.01 0.16 -0.38 -0.04 1.69 1.42 1u34A4 LYS 25 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.92 1u34A4 PHE 26 H 0.09 0.34 0.13 -0.55 8.34 8.34 1u34A4 PHE 26 HA 0.01 -0.03 0.38 -0.75 4.62 4.22 1u34A4 PHE 26 HB3 0.01 -0.01 -0.09 -0.04 3.06 2.93 1u34A4 PHE 26 HD2 0.01 -0.09 0.10 -0.04 7.28 7.26 1u34A4 PHE 26 HE2 0.01 -0.02 0.04 -0.04 7.38 7.36 1u34A4 PHE 26 HZ 0.01 -0.02 0.03 -0.04 7.32 7.29 1u34A4 PHE 26 HB2 0.01 -0.09 -0.58 -0.04 3.15 2.45 1u34A4 GLU 27 H 0.30 0.04 0.10 -0.55 8.60 8.50 1u34A4 GLU 27 HA 0.11 -0.04 0.39 -0.75 4.29 4.00 1u34A4 GLU 27 HB3 0.07 0.08 0.09 -0.04 1.99 2.19 1u34A4 GLU 27 HG3 0.09 -0.04 0.07 -0.04 2.34 2.43 1u34A4 GLU 27 HB2 0.11 0.12 -0.34 -0.04 2.09 1.94 1u34A4 GLU 27 HG2 0.05 -0.00 0.06 -0.04 2.34 2.40 1u34A4 ARG 28 H 0.05 0.03 0.12 -0.55 8.46 8.11 1u34A4 ARG 28 HA 0.02 -0.01 0.28 -0.75 4.34 3.88 1u34A4 ARG 28 HB3 0.03 0.00 -0.06 -0.04 1.80 1.73 1u34A4 ARG 28 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 1u34A4 ARG 28 HD3 0.02 0.04 0.02 -0.04 3.22 3.25 1u34A4 ARG 28 HB2 0.03 0.01 0.06 -0.04 1.90 1.97 1u34A4 ARG 28 HG2 0.01 0.06 0.03 -0.04 1.67 1.73 1u34A4 ARG 28 HD2 0.03 0.02 0.05 -0.04 3.22 3.27 1u34A4 GLN 29 H 0.01 -0.03 0.13 -0.55 8.47 8.03 1u34A4 GLN 29 HA 0.06 0.30 1.01 -0.75 4.36 4.97 1u34A4 GLN 29 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.07 1u34A4 GLN 29 HG3 0.04 0.00 0.02 -0.04 2.39 2.42 1u34A4 GLN 29 HE21 0.03 0.00 0.01 -0.04 6.97 6.97 1u34A4 GLN 29 HE22 0.07 -0.01 -0.00 -0.04 7.69 7.70 1u34A4 GLN 29 HB2 0.01 0.00 0.04 -0.04 2.15 2.16 1u34A4 GLN 29 HG2 0.08 0.02 0.07 -0.04 2.40 2.52 1u34A4 HIS 30 H -0.04 0.05 0.05 -0.55 8.41 7.92 1u34A4 HIS 30 HA 0.02 0.06 0.41 -0.75 4.63 4.36 1u34A4 HIS 30 HB3 0.01 0.13 -0.38 -0.04 3.20 2.91 1u34A4 HIS 30 HD2 0.01 0.00 -0.30 -0.04 6.97 6.63 1u34A4 HIS 30 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 1u34A4 HIS 30 HB2 0.01 0.02 0.15 -0.04 3.26 3.40 1u34A4 MET 31 H 0.06 0.33 0.14 -0.55 8.47 8.45 1u34A4 MET 31 HA 0.02 0.01 0.39 -0.75 4.52 4.19 1u34A4 MET 31 HB3 -0.05 -0.00 -0.06 -0.04 2.03 1.88 1u34A4 MET 31 HG3 -0.21 0.02 0.16 -0.04 2.56 2.50 1u34A4 MET 31 HE3 -0.05 -0.00 0.03 -0.04 2.10 2.04 1u34A4 MET 31 HB2 -0.12 -0.13 -0.45 -0.04 2.15 1.41 1u34A4 MET 31 HG2 -0.12 -0.00 0.26 -0.04 2.63 2.72 1u34A4 ASP 32 H 0.02 0.07 0.12 -0.55 8.40 8.06 1u34A4 ASP 32 HA 0.02 0.02 0.41 -0.75 4.63 4.33 1u34A4 ASP 32 HB3 0.01 0.21 -0.01 -0.04 2.70 2.87 1u34A4 ASP 32 HB2 0.00 -0.05 -0.07 -0.04 2.71 2.55 1u34A4 SER 33 H 0.02 0.27 0.22 -0.55 8.46 8.41 1u34A4 SER 33 HA 0.02 0.15 0.70 -0.75 4.49 4.61 1u34A4 SER 33 HB3 0.02 0.02 0.05 -0.04 3.93 3.99 1u34A4 SER 33 HB2 0.02 0.07 -0.05 -0.04 3.95 3.95 1u34A4 PRO 34 HA 0.01 0.11 0.52 -0.51 4.44 4.57 1u34A4 PRO 34 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 1u34A4 PRO 34 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 1u34A4 PRO 34 HD3 0.02 0.14 0.19 -0.04 3.65 3.95 1u34A4 PRO 34 HB2 0.01 -0.07 0.17 -0.04 2.28 2.34 1u34A4 PRO 34 HG2 0.01 0.06 0.01 -0.04 2.03 2.07 1u34A4 PRO 34 HD2 0.02 0.11 0.12 -0.04 3.68 3.89 1u34A4 ASP 35 H 0.01 0.03 0.13 -0.55 8.40 8.02 1u34A4 ASP 35 HA 0.01 0.00 0.31 -0.75 4.63 4.20 1u34A4 ASP 35 HB3 0.01 0.10 -0.03 -0.04 2.70 2.74 1u34A4 ASP 35 HB2 0.01 -0.03 -0.22 -0.04 2.71 2.43 1u34A4 LEU 36 H 0.01 0.12 -0.05 -0.55 8.37 7.91 1u34A4 LEU 36 HA 0.01 0.14 0.41 -0.75 4.35 4.17 1u34A4 LEU 36 HB3 0.01 -0.13 0.03 -0.04 1.64 1.50 1u34A4 LEU 36 HG 0.01 0.20 0.20 -0.04 1.64 2.01 1u34A4 LEU 36 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 1u34A4 LEU 36 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1u34A4 LEU 36 HB2 0.01 0.00 -0.50 -0.04 1.64 1.12 1u34A4 GLY 37 H 0.01 0.04 0.07 -0.55 8.43 8.01 1u34A4 GLY 37 HA2 0.01 0.19 0.69 -0.51 4.01 4.39 1u34A4 GLY 37 HA3 0.01 0.02 0.26 -0.51 4.01 3.79 1u34A4 THR 38 H 0.01 0.05 0.11 -0.55 8.28 7.90 1u34A4 THR 38 HA 0.01 -0.02 0.37 -0.75 4.39 4.00 1u34A4 THR 38 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 1u34A4 THR 38 HG23 0.01 0.02 -0.03 -0.04 1.22 1.17 1u34A4 THR 39 H 0.02 0.03 0.18 -0.55 8.28 7.96 1u34A4 THR 39 HA 0.02 -0.05 0.45 -0.75 4.39 4.05 1u34A4 THR 39 HB 0.01 0.16 -0.14 -0.04 4.32 4.31 1u34A4 THR 39 HG23 0.02 0.02 0.02 -0.04 1.22 1.23 1u34A4 LEU 40 H 0.02 -0.00 0.11 -0.55 8.37 7.96 1u34A4 LEU 40 HA 0.02 0.15 0.31 -0.75 4.35 4.08 1u34A4 LEU 40 HB3 0.02 0.06 0.12 -0.04 1.64 1.80 1u34A4 LEU 40 HG 0.04 -0.12 -0.17 -0.04 1.64 1.35 1u34A4 LEU 40 HD13 0.04 0.07 -0.36 -0.04 0.93 0.64 1u34A4 LEU 40 HD23 0.03 0.01 0.03 -0.04 0.89 0.93 1u34A4 LEU 40 HB2 0.03 0.01 0.07 -0.04 1.64 1.71 1u34A4 LEU 41 H 0.02 0.18 0.14 -0.55 8.37 8.16 1u34A4 LEU 41 HA 0.00 0.19 0.64 -0.75 4.35 4.43 1u34A4 LEU 41 HB3 0.01 0.04 0.08 -0.04 1.64 1.73 1u34A4 LEU 41 HG 0.03 -0.07 -0.00 -0.04 1.64 1.55 1u34A4 LEU 41 HD13 0.03 0.03 -0.03 -0.04 0.93 0.92 1u34A4 LEU 41 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1u34A4 LEU 41 HB2 0.01 0.07 0.19 -0.04 1.64 1.87 1u34A4 GLU 42 H 0.03 0.00 -0.59 -0.55 8.60 7.49 1u34A4 GLU 42 HA 0.03 0.23 0.83 -0.75 4.29 4.62 1u34A4 GLU 42 HB3 0.05 0.04 0.02 -0.04 1.99 2.07 1u34A4 GLU 42 HG3 0.08 0.01 -0.00 -0.04 2.34 2.39 1u34A4 GLU 42 HB2 0.05 -0.06 -0.07 -0.04 2.09 1.97 1u34A4 GLU 42 HG2 0.07 0.01 0.04 -0.04 2.34 2.41 1u34A4 GLN 43 H 0.00 0.27 -0.38 -0.55 8.47 7.81 1u34A4 GLN 43 HA 0.11 0.02 0.27 -0.75 4.36 4.01 1u34A4 GLN 43 HB3 -0.13 -0.15 0.02 -0.04 2.02 1.72 1u34A4 GLN 43 HG3 0.22 0.00 0.03 -0.04 2.39 2.59 1u34A4 GLN 43 HE21 0.08 -0.01 0.03 -0.04 6.97 7.03 1u34A4 GLN 43 HE22 0.05 -0.08 0.05 -0.04 7.69 7.67 1u34A4 GLN 43 HB2 0.00 0.16 0.06 -0.04 2.15 2.32 1u34A4 GLN 43 HG2 0.46 -0.00 -0.05 -0.04 2.40 2.76 1u34A4 TYR 44 H -0.20 -0.06 -0.23 -0.55 8.29 7.24 1u34A4 TYR 44 HA 0.04 0.17 0.26 -0.75 4.56 4.28 1u34A4 TYR 44 HB3 0.02 0.27 -0.12 -0.04 2.98 3.11 1u34A4 TYR 44 HD2 0.03 0.00 -0.56 -0.04 7.15 6.58 1u34A4 TYR 44 HE2 0.03 0.05 -0.13 -0.04 6.85 6.76 1u34A4 TYR 44 HB2 0.02 0.08 -0.11 -0.04 3.06 3.01 1u34A4 CYS 45 H -1.13 0.07 -0.04 -0.55 8.50 6.86 1u34A4 CYS 45 HA -0.35 0.05 0.32 -0.75 4.58 3.84 1u34A4 CYS 45 HB3 0.04 -0.03 -0.03 -0.04 2.97 2.91 1u34A4 CYS 45 HB2 -0.00 0.12 -0.52 -0.04 2.97 2.53 1u34A4 HIS 46 H 0.17 0.77 -0.18 -0.55 8.41 8.63 1u34A4 HIS 46 HA 0.24 0.04 0.23 -0.75 4.63 4.38 1u34A4 HIS 46 HB3 0.05 -0.12 -0.24 -0.04 3.20 2.84 1u34A4 HIS 46 HD2 0.06 -0.00 -0.01 -0.04 6.97 6.97 1u34A4 HIS 46 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 1u34A4 HIS 46 HB2 0.08 0.18 0.22 -0.04 3.26 3.70 1u34A4 ARG 47 H 0.32 0.06 0.05 -0.55 8.46 8.35 1u34A4 ARG 47 HA -0.12 0.09 0.34 -0.75 4.34 3.89 1u34A4 ARG 47 HB3 0.14 -0.24 0.08 -0.04 1.80 1.74 1u34A4 ARG 47 HG3 0.05 0.10 -0.13 -0.04 1.67 1.65 1u34A4 ARG 47 HD3 0.08 0.04 -0.74 -0.04 3.22 2.55 1u34A4 ARG 47 HB2 0.25 0.10 0.05 -0.04 1.90 2.26 1u34A4 ARG 47 HG2 0.04 0.01 -0.09 -0.04 1.67 1.59 1u34A4 ARG 47 HD2 0.09 -0.13 -0.11 -0.04 3.22 3.03 1u34A4 THR 48 H 0.12 -0.03 0.04 -0.55 8.28 7.86 1u34A4 THR 48 HA 0.12 -0.03 0.41 -0.75 4.39 4.13 1u34A4 THR 48 HB 0.12 0.10 0.04 -0.04 4.32 4.55 1u34A4 THR 48 HG23 0.13 0.00 -0.20 -0.04 1.22 1.12 1u34A4 THR 49 H 0.14 0.03 0.03 -0.55 8.28 7.92 1u34A4 THR 49 HA 0.09 0.13 0.61 -0.75 4.39 4.47 1u34A4 THR 49 HB 0.13 0.00 0.01 -0.04 4.32 4.41 1u34A4 THR 49 HG23 0.26 0.05 0.03 -0.04 1.22 1.51 1u34A4 ILE 50 H 0.11 0.09 0.15 -0.55 8.25 8.05 1u34A4 ILE 50 HA 0.14 -0.01 0.38 -0.75 4.18 3.93 1u34A4 ILE 50 HB 0.15 0.05 -0.19 -0.04 1.89 1.86 1u34A4 ILE 50 HG13 0.10 -0.04 0.05 -0.04 1.21 1.28 1u34A4 ILE 50 HG23 0.19 -0.03 0.10 -0.04 0.93 1.15 1u34A4 ILE 50 HD13 0.04 -0.01 0.05 -0.04 0.88 0.91 1u34A4 ILE 50 HG12 0.08 0.03 0.09 -0.04 1.49 1.65 1u34A4 GLY 51 H 0.10 0.05 -0.14 -0.55 8.43 7.89 1u34A4 GLY 51 HA2 0.09 0.16 0.13 -0.51 4.01 3.88 1u34A4 GLY 51 HA3 0.05 0.04 0.26 -0.51 4.01 3.85 1u34A4 ASN 52 H -0.04 0.21 0.02 -0.55 8.53 8.17 1u34A4 ASN 52 HA -0.22 0.00 0.38 -0.75 4.76 4.16 1u34A4 ASN 52 HB3 -1.82 0.04 0.23 -0.04 2.79 1.20 1u34A4 ASN 52 HD21 -0.84 0.04 -0.12 -0.04 7.03 6.07 1u34A4 ASN 52 HD22 -0.31 -0.04 -0.01 -0.04 7.74 7.35 1u34A4 ASN 52 HB2 -0.35 -0.01 -0.45 -0.04 2.88 2.03 1u34A4 PHE 53 H 0.01 0.61 -0.47 -0.55 8.34 7.93 1u34A4 PHE 53 HA 0.03 0.16 0.91 -0.75 4.62 4.97 1u34A4 PHE 53 HB3 0.01 -0.02 0.05 -0.04 3.06 3.06 1u34A4 PHE 53 HD2 0.02 0.17 0.05 -0.04 7.28 7.47 1u34A4 PHE 53 HE2 0.01 -0.03 -0.01 -0.04 7.38 7.32 1u34A4 PHE 53 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 1u34A4 PHE 53 HB2 0.02 -0.11 0.17 -0.04 3.15 3.19 1u34A4 SER 54 H 0.33 0.39 0.09 -0.55 8.46 8.72 1u34A4 SER 54 HA 0.18 -0.02 0.28 -0.75 4.49 4.17 1u34A4 SER 54 HB3 0.21 0.06 -0.02 -0.04 3.93 4.15 1u34A4 SER 54 HB2 0.15 -0.06 -0.37 -0.04 3.95 3.63 1u34A4 GLY 55 H 0.11 0.02 0.02 -0.55 8.43 8.04 1u34A4 GLY 55 HA2 0.05 -0.03 0.36 -0.51 4.01 3.88 1u34A4 GLY 55 HA3 0.24 0.18 0.74 -0.51 4.01 4.66 1u34A4 PRO 56 HA -0.51 0.14 0.59 -0.51 4.44 4.15 1u34A4 PRO 56 HB3 -0.20 0.02 0.12 -0.04 2.02 1.91 1u34A4 PRO 56 HG3 -0.12 0.04 0.11 -0.04 2.03 2.03 1u34A4 PRO 56 HD3 -0.08 0.09 0.21 -0.04 3.65 3.83 1u34A4 PRO 56 HB2 -0.21 0.08 0.11 -0.04 2.28 2.22 1u34A4 PRO 56 HG2 -0.09 -0.03 0.16 -0.04 2.03 2.03 1u34A4 PRO 56 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 1u34A4 TYR 57 H -0.15 -0.00 0.09 -0.55 8.29 7.68 1u34A4 TYR 57 HA -0.28 -0.02 0.32 -0.75 4.56 3.83 1u34A4 TYR 57 HB3 -0.44 -0.03 -0.09 -0.04 2.98 2.37 1u34A4 TYR 57 HD2 -0.29 -0.22 -0.42 -0.04 7.15 6.17 1u34A4 TYR 57 HE2 -0.07 -0.03 -0.17 -0.04 6.85 6.53 1u34A4 TYR 57 HB2 -2.20 -0.21 0.13 -0.04 3.06 0.74 1u34A4 THR 58 H -0.52 -0.02 0.18 -0.55 8.28 7.38 1u34A4 THR 58 HA -0.04 0.30 0.74 -0.75 4.39 4.63 1u34A4 THR 58 HB 0.00 -0.06 -0.00 -0.04 4.32 4.21 1u34A4 THR 58 HG23 -0.02 0.00 0.07 -0.04 1.22 1.24 1u34A4 TYR 59 H -0.76 0.01 0.13 -0.55 8.29 7.12 1u34A4 TYR 59 HA -0.10 0.15 0.97 -0.75 4.56 4.82 1u34A4 TYR 59 HB3 -0.07 -0.04 0.05 -0.04 2.98 2.87 1u34A4 TYR 59 HD2 -0.21 0.18 -0.22 -0.04 7.15 6.85 1u34A4 TYR 59 HE2 -0.12 -0.00 -0.04 -0.04 6.85 6.65 1u34A4 TYR 59 HB2 -0.16 0.40 0.17 -0.04 3.06 3.44 1u34A4 CYS 60 H -0.18 0.09 -0.01 -0.55 8.50 7.85 1u34A4 CYS 60 HA -0.49 -0.01 0.21 -0.75 4.58 3.53 1u34A4 CYS 60 HB3 -1.93 0.01 -0.11 -0.04 2.97 0.89 1u34A4 CYS 60 HB2 -0.56 -0.09 -0.13 -0.04 2.97 2.16 1u34A4 ASN 61 H -0.21 0.06 0.09 -0.55 8.53 7.92 1u34A4 ASN 61 HA -0.19 0.13 0.59 -0.75 4.76 4.54 1u34A4 ASN 61 HB3 0.15 0.04 -0.01 -0.04 2.79 2.93 1u34A4 ASN 61 HD21 0.17 0.15 0.11 -0.04 7.03 7.42 1u34A4 ASN 61 HD22 0.18 0.09 0.12 -0.04 7.74 8.09 1u34A4 ASN 61 HB2 0.03 0.09 0.09 -0.04 2.88 3.05 1u34A4 THR 62 H 0.13 0.18 0.22 -0.55 8.28 8.26 1u34A4 THR 62 HA 0.30 0.42 1.09 -0.75 4.39 5.45 1u34A4 THR 62 HB 0.15 -0.10 0.20 -0.04 4.32 4.54 1u34A4 THR 62 HG23 0.13 0.04 0.06 -0.04 1.22 1.41 1u34A4 THR 63 H 0.26 0.39 0.29 -0.55 8.28 8.66 1u34A4 THR 63 HA 0.11 0.07 0.42 -0.75 4.39 4.23 1u34A4 THR 63 HB 0.18 0.22 -0.24 -0.04 4.32 4.45 1u34A4 THR 63 HG23 0.14 -0.01 -0.22 -0.04 1.22 1.09 1u34A4 LEU 64 H 0.06 0.28 0.13 -0.55 8.37 8.29 1u34A4 LEU 64 HA 0.14 0.19 1.01 -0.75 4.35 4.94 1u34A4 LEU 64 HB3 0.00 -0.06 -0.02 -0.04 1.64 1.52 1u34A4 LEU 64 HG 0.01 -0.08 0.14 -0.04 1.64 1.66 1u34A4 LEU 64 HD13 0.00 0.02 0.09 -0.04 0.93 1.00 1u34A4 LEU 64 HD23 -0.06 -0.00 0.02 -0.04 0.89 0.81 1u34A4 LEU 64 HB2 0.00 0.19 -0.08 -0.04 1.64 1.70 1u34A4 ASP 65 H 0.08 0.16 0.05 -0.55 8.40 8.13 1u34A4 ASP 65 HA 0.02 0.18 0.53 -0.75 4.63 4.61 1u34A4 ASP 65 HB3 0.02 -0.14 0.23 -0.04 2.70 2.77 1u34A4 ASP 65 HB2 -0.05 0.05 0.14 -0.04 2.71 2.81 1u34A4 GLN 66 H 0.03 0.13 0.14 -0.55 8.47 8.22 1u34A4 GLN 66 HA 0.02 0.10 0.32 -0.75 4.36 4.05 1u34A4 GLN 66 HB3 0.04 0.04 -0.02 -0.04 2.02 2.03 1u34A4 GLN 66 HG3 0.02 -0.01 0.14 -0.04 2.39 2.51 1u34A4 GLN 66 HE21 0.03 -0.02 0.08 -0.04 6.97 7.02 1u34A4 GLN 66 HE22 0.03 0.02 0.12 -0.04 7.69 7.83 1u34A4 GLN 66 HB2 0.03 -0.02 0.14 -0.04 2.15 2.26 1u34A4 GLN 66 HG2 0.04 0.00 0.04 -0.04 2.40 2.44 1u34A4 ILE 67 H 0.05 -0.07 -0.71 -0.55 8.25 6.97 1u34A4 ILE 67 HA 0.01 0.10 0.82 -0.75 4.18 4.35 1u34A4 ILE 67 HB 0.11 -0.07 0.07 -0.04 1.89 1.96 1u34A4 ILE 67 HG13 0.06 0.01 -0.15 -0.04 1.21 1.09 1u34A4 ILE 67 HG23 0.05 0.01 -0.15 -0.04 0.93 0.80 1u34A4 ILE 67 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1u34A4 ILE 67 HG12 0.04 -0.04 -0.07 -0.04 1.49 1.38 1u34A4 GLY 68 H -0.02 0.18 0.06 -0.55 8.43 8.10 1u34A4 GLY 68 HA2 -0.04 0.08 0.22 -0.51 4.01 3.76 1u34A4 GLY 68 HA3 -0.06 -0.03 0.28 -0.51 4.01 3.69 1u34A4 THR 69 H -0.13 -0.04 -0.41 -0.55 8.28 7.15 1u34A4 THR 69 HA -0.32 -0.06 0.31 -0.75 4.39 3.57 1u34A4 THR 69 HB -0.24 -0.09 -0.04 -0.04 4.32 3.92 1u34A4 THR 69 HG23 -1.18 0.03 -0.19 -0.04 1.22 -0.16 1u34A4 CYS 70 H -0.27 -0.02 0.25 -0.55 8.50 7.91 1u34A4 CYS 70 HA -0.08 0.13 0.62 -0.75 4.58 4.50 1u34A4 CYS 70 HB3 -0.13 -0.05 0.12 -0.04 2.97 2.87 1u34A4 CYS 70 HB2 -0.07 0.05 0.07 -0.04 2.97 2.97 1u34A4 TRP 71 H 0.31 0.28 0.13 -0.55 7.97 8.14 1u34A4 TRP 71 HA -0.01 0.26 0.90 -0.75 4.62 5.02 1u34A4 TRP 71 HB3 0.06 0.06 -0.06 -0.04 3.23 3.26 1u34A4 TRP 71 HD1 -0.21 0.20 0.29 -0.04 7.22 7.45 1u34A4 TRP 71 HE1 -0.24 -0.08 0.06 -0.04 10.20 9.90 1u34A4 TRP 71 HE3 -0.02 0.01 -0.08 -0.04 7.59 7.46 1u34A4 TRP 71 HZ2 -0.18 -0.12 -0.17 -0.04 7.44 6.94 1u34A4 TRP 71 HZ3 -0.07 0.06 -0.13 -0.04 7.13 6.96 1u34A4 TRP 71 HH2 -0.14 -0.01 -0.24 -0.04 7.19 6.76 1u34A4 TRP 71 HB2 0.07 -0.05 0.11 -0.04 3.23 3.32 1u34A4 PRO 72 HA 0.17 -0.08 0.55 -0.51 4.44 4.57 1u34A4 PRO 72 HB3 0.16 -0.13 0.07 -0.04 2.02 2.08 1u34A4 PRO 72 HG3 -0.08 0.03 0.03 -0.04 2.03 1.97 1u34A4 PRO 72 HD3 -0.02 0.30 0.06 -0.04 3.65 3.94 1u34A4 PRO 72 HB2 0.18 0.04 0.19 -0.04 2.28 2.65 1u34A4 PRO 72 HG2 0.00 0.07 0.11 -0.04 2.03 2.17 1u34A4 PRO 72 HD2 0.10 0.15 0.13 -0.04 3.68 4.03 1u34A4 GLN 73 H 0.22 0.21 0.09 -0.55 8.47 8.44 1u34A4 GLN 73 HA 0.14 0.11 -0.13 -0.75 4.36 3.72 1u34A4 GLN 73 HB3 0.03 0.09 -0.26 -0.04 2.02 1.85 1u34A4 GLN 73 HG3 -0.26 -0.12 -0.06 -0.04 2.39 1.90 1u34A4 GLN 73 HE21 -0.12 -0.05 -0.11 -0.04 6.97 6.65 1u34A4 GLN 73 HE22 -0.09 -0.06 -0.09 -0.04 7.69 7.41 1u34A4 GLN 73 HB2 0.05 -0.17 -0.06 -0.04 2.15 1.93 1u34A4 GLN 73 HG2 -0.09 0.36 0.09 -0.04 2.40 2.72 1u34A4 SER 74 H -0.00 0.89 0.14 -0.55 8.46 8.94 1u34A4 SER 74 HA 0.04 0.14 0.56 -0.75 4.49 4.47 1u34A4 SER 74 HB3 0.18 -0.03 0.06 -0.04 3.93 4.10 1u34A4 SER 74 HB2 -0.07 -0.04 -0.15 -0.04 3.95 3.65 1u34A4 ALA 75 H -0.03 0.16 0.12 -0.55 8.40 8.10 1u34A4 ALA 75 HA -0.03 0.11 0.72 -0.75 4.34 4.38 1u34A4 ALA 75 HB3 -0.03 0.03 0.06 -0.04 1.41 1.42 1u34A4 PRO 76 HA -0.22 0.02 0.53 -0.51 4.44 4.26 1u34A4 PRO 76 HB3 -0.11 -0.04 0.18 -0.04 2.02 2.01 1u34A4 PRO 76 HG3 0.00 0.45 0.29 -0.04 2.03 2.73 1u34A4 PRO 76 HD3 0.05 0.07 0.35 -0.04 3.65 4.07 1u34A4 PRO 76 HB2 -0.06 0.02 0.06 -0.04 2.28 2.26 1u34A4 PRO 76 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1u34A4 PRO 76 HD2 -0.00 0.12 0.21 -0.04 3.68 3.96 1u34A4 GLY 77 H -0.09 0.19 -0.39 -0.55 8.43 7.59 1u34A4 GLY 77 HA2 -0.02 0.25 0.28 -0.51 4.01 4.02 1u34A4 GLY 77 HA3 -0.02 0.00 0.23 -0.51 4.01 3.71 1u34A4 ALA 78 H -0.04 0.02 -0.41 -0.55 8.40 7.42 1u34A4 ALA 78 HA 0.00 0.23 0.84 -0.75 4.34 4.66 1u34A4 ALA 78 HB3 -0.01 0.06 -0.11 -0.04 1.41 1.31 1u34A4 LEU 79 H 0.03 -0.08 -0.03 -0.55 8.37 7.74 1u34A4 LEU 79 HA 0.08 -0.18 0.41 -0.75 4.35 3.91 1u34A4 LEU 79 HB3 0.04 0.01 0.09 -0.04 1.64 1.73 1u34A4 LEU 79 HG 0.07 0.07 -0.03 -0.04 1.64 1.71 1u34A4 LEU 79 HD13 0.13 -0.03 -0.03 -0.04 0.93 0.96 1u34A4 LEU 79 HD23 0.05 -0.03 0.04 -0.04 0.89 0.91 1u34A4 LEU 79 HB2 0.03 0.09 -0.28 -0.04 1.64 1.45 1u34A4 VAL 80 H 0.13 0.41 0.07 -0.55 8.24 8.30 1u34A4 VAL 80 HA 0.06 0.23 0.61 -0.75 4.13 4.27 1u34A4 VAL 80 HB 0.01 0.14 0.23 -0.04 2.12 2.46 1u34A4 VAL 80 HG13 0.06 0.00 0.01 -0.04 0.97 1.01 1u34A4 VAL 80 HG23 0.25 -0.00 -0.09 -0.04 0.95 1.07 1u34A4 GLU 81 H -0.07 0.52 -0.28 -0.55 8.60 8.23 1u34A4 GLU 81 HA -0.36 -0.19 0.59 -0.75 4.29 3.57 1u34A4 GLU 81 HB3 -0.27 -0.09 -0.02 -0.04 1.99 1.57 1u34A4 GLU 81 HG3 -0.22 0.06 -0.21 -0.04 2.34 1.93 1u34A4 GLU 81 HB2 -1.13 -0.03 0.11 -0.04 2.09 1.00 1u34A4 GLU 81 HG2 -0.11 0.14 0.07 -0.04 2.34 2.41 1u34A4 ARG 82 H -0.66 0.13 0.17 -0.55 8.46 7.54 1u34A4 ARG 82 HA -0.11 0.15 0.48 -0.75 4.34 4.11 1u34A4 ARG 82 HB3 -0.00 -0.20 0.25 -0.04 1.80 1.81 1u34A4 ARG 82 HG3 -0.02 0.03 -0.06 -0.04 1.67 1.57 1u34A4 ARG 82 HD3 0.00 0.24 0.27 -0.04 3.22 3.69 1u34A4 ARG 82 HB2 0.09 0.02 -0.35 -0.04 1.90 1.62 1u34A4 ARG 82 HG2 -0.01 -0.05 -0.07 -0.04 1.67 1.50 1u34A4 ARG 82 HD2 0.01 -0.08 0.00 -0.04 3.22 3.12 1u34A4 PRO 83 HA 0.04 -0.06 0.59 -0.51 4.44 4.50 1u34A4 PRO 83 HB3 0.25 0.04 0.08 -0.04 2.02 2.35 1u34A4 PRO 83 HG3 -0.08 -0.00 0.06 -0.04 2.03 1.96 1u34A4 PRO 83 HD3 -0.47 -0.07 0.04 -0.04 3.65 3.11 1u34A4 PRO 83 HB2 0.05 0.04 0.09 -0.04 2.28 2.42 1u34A4 PRO 83 HG2 -0.02 0.06 0.09 -0.04 2.03 2.11 1u34A4 PRO 83 HD2 -0.13 0.20 0.03 -0.04 3.68 3.74 1u34A4 CYS 84 H -0.01 0.05 0.27 -0.55 8.50 8.27 1u34A4 CYS 84 HA 0.01 0.03 0.40 -0.75 4.58 4.27 1u34A4 CYS 84 HB3 0.08 -0.03 0.06 -0.04 2.97 3.04 1u34A4 CYS 84 HB2 0.03 0.17 -0.30 -0.04 2.97 2.83 1u34A4 PRO 85 HA 0.04 0.18 0.48 -0.51 4.44 4.63 1u34A4 PRO 85 HB3 0.04 0.06 -0.05 -0.04 2.02 2.03 1u34A4 PRO 85 HG3 0.07 -0.03 -0.11 -0.04 2.03 1.93 1u34A4 PRO 85 HD3 0.05 0.23 0.20 -0.04 3.65 4.08 1u34A4 PRO 85 HB2 0.08 -0.00 -0.02 -0.04 2.28 2.29 1u34A4 PRO 85 HG2 0.20 -0.10 0.15 -0.04 2.03 2.25 1u34A4 PRO 85 HD2 0.22 0.12 0.25 -0.04 3.68 4.22 1u34A4 GLU 86 H 0.28 0.17 0.13 -0.55 8.60 8.63 1u34A4 GLU 86 HA 0.17 0.28 0.66 -0.75 4.29 4.65 1u34A4 GLU 86 HB3 0.31 -0.09 -0.03 -0.04 1.99 2.14 1u34A4 GLU 86 HG3 0.19 0.10 0.09 -0.04 2.34 2.67 1u34A4 GLU 86 HB2 0.14 0.11 -0.20 -0.04 2.09 2.10 1u34A4 GLU 86 HG2 0.06 -0.10 -0.06 -0.04 2.34 2.20 1u34A4 TYR 87 H 0.37 0.23 0.05 -0.55 8.29 8.38 1u34A4 TYR 87 HA -0.22 0.15 0.59 -0.75 4.56 4.33 1u34A4 TYR 87 HB3 -0.02 0.04 0.07 -0.04 2.98 3.02 1u34A4 TYR 87 HD2 -0.01 -0.01 0.04 -0.04 7.15 7.13 1u34A4 TYR 87 HE2 0.01 0.01 -0.02 -0.04 6.85 6.80 1u34A4 TYR 87 HB2 -0.07 0.04 0.12 -0.04 3.06 3.11 1u34A4 PHE 88 H 0.09 0.09 -0.83 -0.55 8.34 7.14 1u34A4 PHE 88 HA -0.39 0.07 0.24 -0.75 4.62 3.79 1u34A4 PHE 88 HB3 -0.10 0.02 -0.06 -0.04 3.06 2.88 1u34A4 PHE 88 HD2 -0.01 -0.17 -0.12 -0.04 7.28 6.94 1u34A4 PHE 88 HE2 0.09 -0.02 0.08 -0.04 7.38 7.49 1u34A4 PHE 88 HZ 0.24 0.00 0.07 -0.04 7.32 7.59 1u34A4 PHE 88 HB2 -0.10 -0.10 -0.12 -0.04 3.15 2.79 1u34A4 ASN 89 H -1.65 0.06 -0.25 -0.55 8.53 6.13 1u34A4 ASN 89 HA -0.34 -0.04 0.32 -0.75 4.76 3.95 1u34A4 ASN 89 HB3 -0.05 -0.00 0.22 -0.04 2.79 2.91 1u34A4 ASN 89 HD21 -0.27 -0.04 -0.20 -0.04 7.03 6.48 1u34A4 ASN 89 HD22 -0.12 -0.01 -0.02 -0.04 7.74 7.55 1u34A4 ASN 89 HB2 -0.13 0.26 -0.32 -0.04 2.88 2.65 1u34A4 GLY 90 H 0.38 0.13 -0.04 -0.55 8.43 8.35 1u34A4 GLY 90 HA2 0.10 0.01 0.33 -0.51 4.01 3.94 1u34A4 GLY 90 HA3 0.08 0.23 0.76 -0.51 4.01 4.58 1u34A4 ILE 91 H 0.32 0.09 -0.34 -0.55 8.25 7.77 1u34A4 ILE 91 HA -0.05 0.15 0.52 -0.75 4.18 4.05 1u34A4 ILE 91 HB 0.06 0.00 -0.02 -0.04 1.89 1.88 1u34A4 ILE 91 HG13 -0.04 0.02 -0.01 -0.04 1.21 1.15 1u34A4 ILE 91 HG23 -0.27 -0.05 -0.19 -0.04 0.93 0.39 1u34A4 ILE 91 HD13 -0.09 -0.01 0.08 -0.04 0.88 0.82 1u34A4 ILE 91 HG12 -0.02 0.03 -0.05 -0.04 1.49 1.41 1u34A4 LYS 92 H -0.23 0.12 0.13 -0.55 8.42 7.89 1u34A4 LYS 92 HA -0.53 0.08 0.62 -0.75 4.32 3.73 1u34A4 LYS 92 HB3 -0.25 -0.01 0.13 -0.04 1.79 1.61 1u34A4 LYS 92 HG3 -0.71 -0.06 0.09 -0.04 1.46 0.75 1u34A4 LYS 92 HD3 -0.23 -0.01 0.03 -0.04 1.68 1.42 1u34A4 LYS 92 HE3 -0.16 0.02 -0.00 -0.04 2.99 2.81 1u34A4 LYS 92 HB2 -0.25 0.01 0.11 -0.04 1.87 1.70 1u34A4 LYS 92 HG2 -0.33 0.10 -0.06 -0.04 1.46 1.13 1u34A4 LYS 92 HD2 -0.30 -0.01 0.02 -0.04 1.69 1.36 1u34A4 LYS 92 HE2 -0.15 -0.02 0.02 -0.04 2.99 2.80 1u34A4 TYR 93 H -1.03 0.11 0.19 -0.55 8.29 7.01 1u34A4 TYR 93 HA -0.63 0.11 0.52 -0.75 4.56 3.81 1u34A4 TYR 93 HB3 -0.30 0.09 0.15 -0.04 2.98 2.87 1u34A4 TYR 93 HD2 0.03 -0.02 -0.22 -0.04 7.15 6.91 1u34A4 TYR 93 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.83 1u34A4 TYR 93 HB2 -0.05 -0.12 0.17 -0.04 3.06 3.02 1u34A4 ASN 94 H 0.07 0.14 0.13 -0.55 8.53 8.32 1u34A4 ASN 94 HA 0.02 0.25 0.73 -0.75 4.76 5.00 1u34A4 ASN 94 HB3 -0.00 0.01 0.14 -0.04 2.79 2.89 1u34A4 ASN 94 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.96 1u34A4 ASN 94 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 1u34A4 ASN 94 HB2 0.02 0.00 0.02 -0.04 2.88 2.88 1u34A4 THR 95 H 0.22 0.00 -0.25 -0.55 8.28 7.71 1u34A4 THR 95 HA -0.20 0.02 0.29 -0.75 4.39 3.75 1u34A4 THR 95 HB -0.00 0.01 0.47 -0.04 4.32 4.76 1u34A4 THR 95 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.10 1u34A4 THR 96 H -0.02 0.41 -0.00 -0.55 8.28 8.11 1u34A4 THR 96 HA -0.07 0.01 0.30 -0.75 4.39 3.88 1u34A4 THR 96 HB -0.05 0.09 -0.04 -0.04 4.32 4.28 1u34A4 THR 96 HG23 -0.01 -0.03 -0.19 -0.04 1.22 0.94 1u34A4 ARG 97 H -0.08 0.02 -0.08 -0.55 8.46 7.77 1u34A4 ARG 97 HA -0.08 -0.03 0.28 -0.75 4.34 3.75 1u34A4 ARG 97 HB3 -0.07 0.06 0.00 -0.04 1.80 1.75 1u34A4 ARG 97 HG3 -0.08 -0.03 0.04 -0.04 1.67 1.55 1u34A4 ARG 97 HD3 -0.06 0.01 0.03 -0.04 3.22 3.16 1u34A4 ARG 97 HB2 -0.12 -0.03 0.09 -0.04 1.90 1.80 1u34A4 ARG 97 HG2 -0.07 -0.05 0.05 -0.04 1.67 1.56 1u34A4 ARG 97 HD2 -0.05 0.04 0.02 -0.04 3.22 3.18 1u34A4 ASN 98 H -0.06 -0.03 0.25 -0.55 8.53 8.14 1u34A4 ASN 98 HA -0.03 0.28 0.59 -0.75 4.76 4.85 1u34A4 ASN 98 HB3 -0.03 -0.00 0.30 -0.04 2.79 3.02 1u34A4 ASN 98 HD21 -0.08 -0.05 0.03 -0.04 7.03 6.89 1u34A4 ASN 98 HD22 -0.08 0.14 0.12 -0.04 7.74 7.88 1u34A4 ASN 98 HB2 -0.01 -0.07 0.23 -0.04 2.88 2.98 1u34A4 ALA 99 H -0.00 0.64 0.29 -0.55 8.40 8.78 1u34A4 ALA 99 HA 0.00 -0.05 0.18 -0.75 4.34 3.72 1u34A4 ALA 99 HB3 0.06 0.04 -0.14 -0.04 1.41 1.33 1u34A4 TYR 100 H -0.35 -0.10 0.00 -0.55 8.29 7.30 1u34A4 TYR 100 HA -0.20 0.16 0.92 -0.75 4.56 4.68 1u34A4 TYR 100 HB3 -0.39 -0.03 -0.09 -0.04 2.98 2.43 1u34A4 TYR 100 HD2 -0.10 -0.18 -0.40 -0.04 7.15 6.43 1u34A4 TYR 100 HE2 -0.09 0.01 -0.03 -0.04 6.85 6.71 1u34A4 TYR 100 HB2 -1.87 0.00 -0.01 -0.04 3.06 1.15 1u34A4 ARG 101 H -0.20 0.44 -0.32 -0.55 8.46 7.83 1u34A4 ARG 101 HA -0.25 0.11 0.91 -0.75 4.34 4.37 1u34A4 ARG 101 HB3 -1.02 -0.05 0.13 -0.04 1.80 0.82 1u34A4 ARG 101 HG3 -1.60 0.02 -0.11 -0.04 1.67 -0.06 1u34A4 ARG 101 HD3 -3.52 -0.01 -0.06 -0.04 3.22 -0.41 1u34A4 ARG 101 HB2 -1.29 0.26 0.02 -0.04 1.90 0.85 1u34A4 ARG 101 HG2 -0.91 -0.08 -0.00 -0.04 1.67 0.64 1u34A4 ARG 101 HD2 -3.67 0.09 -0.03 -0.04 3.22 -0.43 1u34A4 GLU 102 H 0.23 0.15 -0.11 -0.55 8.60 8.32 1u34A4 GLU 102 HA 0.16 -0.03 0.51 -0.75 4.29 4.17 1u34A4 GLU 102 HB3 0.17 -0.03 0.02 -0.04 1.99 2.11 1u34A4 GLU 102 HG3 0.10 -0.05 0.07 -0.04 2.34 2.41 1u34A4 GLU 102 HB2 0.21 0.04 0.01 -0.04 2.09 2.32 1u34A4 GLU 102 HG2 0.09 0.01 -0.35 -0.04 2.34 2.05 1u34A4 CYS 103 H 0.09 0.09 0.27 -0.55 8.50 8.40 1u34A4 CYS 103 HA 0.04 0.33 1.03 -0.75 4.58 5.23 1u34A4 CYS 103 HB3 -0.22 -0.22 0.12 -0.04 2.97 2.61 1u34A4 CYS 103 HB2 -0.12 -0.08 0.07 -0.04 2.97 2.81 1u34A4 LEU 104 H -0.08 0.66 0.28 -0.55 8.37 8.68 1u34A4 LEU 104 HA -0.01 0.21 0.79 -0.75 4.35 4.58 1u34A4 LEU 104 HB3 -0.02 -0.14 0.07 -0.04 1.64 1.51 1u34A4 LEU 104 HG 0.01 -0.01 -0.14 -0.04 1.64 1.47 1u34A4 LEU 104 HD13 0.01 0.03 -0.07 -0.04 0.93 0.86 1u34A4 LEU 104 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 1u34A4 LEU 104 HB2 -0.02 0.12 0.08 -0.04 1.64 1.77 1u34A4 GLU 105 H -0.02 0.24 0.20 -0.55 8.60 8.48 1u34A4 GLU 105 HA -0.04 0.13 0.48 -0.75 4.29 4.11 1u34A4 GLU 105 HB3 -0.01 0.04 0.13 -0.04 1.99 2.10 1u34A4 GLU 105 HG3 -0.01 0.06 -0.09 -0.04 2.34 2.26 1u34A4 GLU 105 HB2 -0.02 0.08 0.15 -0.04 2.09 2.27 1u34A4 GLU 105 HG2 -0.01 -0.11 0.03 -0.04 2.34 2.20 1u34A4 ASN 106 H -0.03 -0.09 -0.56 -0.55 8.53 7.30 1u34A4 ASN 106 HA -0.03 0.23 0.68 -0.75 4.76 4.89 1u34A4 ASN 106 HB3 -0.03 0.03 -0.15 -0.04 2.79 2.60 1u34A4 ASN 106 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.87 1u34A4 ASN 106 HD22 -0.02 0.01 0.00 -0.04 7.74 7.70 1u34A4 ASN 106 HB2 -0.02 -0.09 -0.00 -0.04 2.88 2.72 1u34A4 GLY 107 H -0.07 0.16 -0.34 -0.55 8.43 7.64 1u34A4 GLY 107 HA2 -0.11 -0.03 0.18 -0.51 4.01 3.54 1u34A4 GLY 107 HA3 -0.04 0.22 0.39 -0.51 4.01 4.07 1u34A4 THR 108 H -0.14 0.09 0.17 -0.55 8.28 7.85 1u34A4 THR 108 HA -0.10 0.19 0.63 -0.75 4.39 4.36 1u34A4 THR 108 HB 0.02 0.06 0.07 -0.04 4.32 4.43 1u34A4 THR 108 HG23 -0.01 0.05 -0.44 -0.04 1.22 0.77 1u34A4 TRP 109 H 0.14 0.17 0.13 -0.55 7.97 7.85 1u34A4 TRP 109 HA -0.05 0.15 0.77 -0.75 4.62 4.72 1u34A4 TRP 109 HB3 -0.06 0.03 0.07 -0.04 3.23 3.23 1u34A4 TRP 109 HD1 -0.01 0.00 -0.12 -0.04 7.22 7.05 1u34A4 TRP 109 HE1 -0.02 0.32 -0.08 -0.04 10.20 10.38 1u34A4 TRP 109 HE3 -0.13 0.21 0.02 -0.04 7.59 7.64 1u34A4 TRP 109 HZ2 -0.10 0.07 -0.18 -0.04 7.44 7.19 1u34A4 TRP 109 HZ3 -0.23 0.11 -0.41 -0.04 7.13 6.56 1u34A4 TRP 109 HH2 -0.26 0.02 -0.08 -0.04 7.19 6.82 1u34A4 TRP 109 HB2 -0.02 0.02 0.07 -0.04 3.23 3.26 1u34A4 ALA 110 H 0.36 0.10 0.05 -0.55 8.40 8.36 1u34A4 ALA 110 HA 0.10 0.18 0.70 -0.75 4.34 4.57 1u34A4 ALA 110 HB3 0.12 0.06 0.08 -0.04 1.41 1.63 1u34A4 SER 111 H 0.00 0.07 0.09 -0.55 8.46 8.08 1u34A4 SER 111 HA 0.01 0.14 0.46 -0.75 4.49 4.34 1u34A4 SER 111 HB3 -0.04 -0.01 0.18 -0.04 3.93 4.02 1u34A4 SER 111 HB2 -0.07 -0.03 0.19 -0.04 3.95 4.00 1u34A4 ARG 112 H 0.04 0.20 0.14 -0.55 8.46 8.30 1u34A4 ARG 112 HA -0.01 0.13 0.57 -0.75 4.34 4.28 1u34A4 ARG 112 HB3 0.03 0.13 -0.07 -0.04 1.80 1.84 1u34A4 ARG 112 HG3 0.08 0.04 -0.13 -0.04 1.67 1.63 1u34A4 ARG 112 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 1u34A4 ARG 112 HB2 0.05 -0.00 0.03 -0.04 1.90 1.94 1u34A4 ARG 112 HG2 0.08 -0.09 0.07 -0.04 1.67 1.68 1u34A4 ARG 112 HD2 0.00 -0.03 -0.21 -0.04 3.22 2.94 1u34A4 VAL 113 H -0.01 0.12 0.14 -0.55 8.24 7.94 1u34A4 VAL 113 HA 0.00 0.33 0.80 -0.75 4.13 4.51 1u34A4 VAL 113 HB -0.27 -0.02 0.01 -0.04 2.12 1.81 1u34A4 VAL 113 HG13 0.31 0.00 -0.02 -0.04 0.97 1.22 1u34A4 VAL 113 HG23 -0.00 -0.05 -0.36 -0.04 0.95 0.50 1u34A4 ASN 114 H -0.22 -0.01 0.20 -0.55 8.53 7.94 1u34A4 ASN 114 HA 0.01 0.15 0.38 -0.75 4.76 4.55 1u34A4 ASN 114 HB3 0.05 0.18 0.36 -0.04 2.79 3.34 1u34A4 ASN 114 HD21 0.15 0.00 -0.26 -0.04 7.03 6.88 1u34A4 ASN 114 HD22 0.19 0.05 -0.10 -0.04 7.74 7.83 1u34A4 ASN 114 HB2 0.06 -0.03 0.01 -0.04 2.88 2.88 1u34A4 TYR 115 H 0.26 0.26 0.12 -0.55 8.29 8.38 1u34A4 TYR 115 HA -0.00 0.08 0.45 -0.75 4.56 4.34 1u34A4 TYR 115 HB3 -0.00 0.07 0.17 -0.04 2.98 3.17 1u34A4 TYR 115 HD2 -0.10 0.10 0.20 -0.04 7.15 7.32 1u34A4 TYR 115 HE2 0.04 0.04 0.02 -0.04 6.85 6.91 1u34A4 TYR 115 HB2 -0.04 0.06 0.16 -0.04 3.06 3.21 1u34A4 SER 116 H -0.06 0.68 0.47 -0.55 8.46 9.01 1u34A4 SER 116 HA -0.39 0.19 0.64 -0.75 4.49 4.18 1u34A4 SER 116 HB3 -0.06 -0.14 -0.12 -0.04 3.93 3.56 1u34A4 SER 116 HB2 -0.03 0.23 -0.17 -0.04 3.95 3.94 1u34A4 HIS 117 H -0.01 0.07 0.12 -0.55 8.41 8.05 1u34A4 HIS 117 HA -0.01 0.00 0.31 -0.75 4.63 4.18 1u34A4 HIS 117 HB3 -0.03 -0.04 -0.14 -0.04 3.20 2.94 1u34A4 HIS 117 HD2 -0.19 -0.05 -0.27 -0.04 6.97 6.41 1u34A4 HIS 117 HE1 0.02 -0.05 -0.03 -0.04 7.75 7.64 1u34A4 HIS 117 HB2 -0.02 0.06 0.12 -0.04 3.26 3.39 1u34A4 CYS 118 H -0.06 -0.07 -0.33 -0.55 8.50 7.49 1u34A4 CYS 118 HA 0.01 0.28 0.64 -0.75 4.58 4.76 1u34A4 CYS 118 HB3 -0.03 -0.01 -0.07 -0.04 2.97 2.82 1u34A4 CYS 118 HB2 -0.06 -0.07 -0.07 -0.04 2.97 2.73 1u34A4 GLU 119 H -0.01 -0.09 -0.03 -0.55 8.60 7.92 1u34A4 GLU 119 HA -0.04 0.07 0.43 -0.75 4.29 3.99 1u34A4 GLU 119 HB3 -0.05 0.07 -0.03 -0.04 1.99 1.94 1u34A4 GLU 119 HG3 -0.05 -0.02 0.06 -0.04 2.34 2.28 1u34A4 GLU 119 HB2 -0.03 -0.08 0.14 -0.04 2.09 2.08 1u34A4 GLU 119 HG2 -0.05 0.02 0.08 -0.04 2.34 2.34 1u34A4 PRO 120 HA -0.03 0.11 0.47 -0.51 4.44 4.48 1u34A4 PRO 120 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 1u34A4 PRO 120 HG3 0.02 -0.01 0.01 -0.04 2.03 2.02 1u34A4 PRO 120 HD3 0.00 -0.01 0.04 -0.04 3.65 3.64 1u34A4 PRO 120 HB2 0.01 0.09 0.17 -0.04 2.28 2.50 1u34A4 PRO 120 HG2 0.06 0.15 -0.02 -0.04 2.03 2.18 1u34A4 PRO 120 HD2 0.04 -0.03 -0.71 -0.04 3.68 2.94 1u34A4 ILE 121 H -0.00 0.57 -0.12 -0.55 8.25 8.15 1u34A4 ILE 121 HA 0.02 0.14 0.44 -0.75 4.18 4.02 1u34A4 ILE 121 HB 0.01 0.29 0.08 -0.04 1.89 2.23 1u34A4 ILE 121 HG13 -0.00 0.06 0.10 -0.04 1.21 1.33 1u34A4 ILE 121 HG23 0.02 -0.08 0.01 -0.04 0.93 0.85 1u34A4 ILE 121 HD13 -0.06 0.01 0.05 -0.04 0.88 0.84 1u34A4 ILE 121 HG12 -0.01 -0.16 0.08 -0.04 1.49 1.36 1u34A4 LEU 122 H 0.00 0.12 0.04 -0.55 8.37 7.99 1u34A4 LEU 122 HA 0.01 0.18 0.67 -0.75 4.35 4.46 1u34A4 LEU 122 HB3 0.01 0.11 -0.11 -0.04 1.64 1.61 1u34A4 LEU 122 HG 0.01 -0.03 0.04 -0.04 1.64 1.61 1u34A4 LEU 122 HD13 0.01 -0.00 0.05 -0.04 0.93 0.94 1u34A4 LEU 122 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.80 1u34A4 LEU 122 HB2 0.01 0.03 0.18 -0.04 1.64 1.82 1u34A4 ASP 123 H 0.01 0.13 -0.09 -0.55 8.40 7.90 1u34A4 ASP 123 HA 0.00 0.16 0.59 -0.75 4.63 4.63 1u34A4 ASP 123 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.72 1u34A4 ASP 123 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 1u34A4 ASP 124 H 0.01 0.71 0.10 -0.55 8.40 8.67 1u34A4 ASP 124 HA 0.02 0.03 0.42 -0.75 4.63 4.34 1u34A4 ASP 124 HB3 0.02 0.14 -0.15 -0.04 2.70 2.67 1u34A4 ASP 124 HB2 0.02 -0.03 -0.50 -0.04 2.71 2.16 1u34A4 LYS 125 H 0.01 0.04 0.12 -0.55 8.42 8.04 1u34A4 LYS 125 HA 0.01 0.03 0.37 -0.75 4.32 3.98 1u34A4 LYS 125 HB3 0.01 0.07 0.16 -0.04 1.79 1.99 1u34A4 LYS 125 HG3 0.01 -0.03 0.10 -0.04 1.46 1.49 1u34A4 LYS 125 HD3 0.01 -0.00 0.04 -0.04 1.68 1.68 1u34A4 LYS 125 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1u34A4 LYS 125 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1u34A4 LYS 125 HG2 0.01 0.02 0.08 -0.04 1.46 1.53 1u34A4 LYS 125 HD2 0.01 0.04 0.05 -0.04 1.69 1.76 1u34A4 LYS 125 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1u34A4 GLN 126 H 0.01 0.07 0.20 -0.55 8.47 8.20 1u34A4 GLN 126 HA 0.01 0.24 0.91 -0.75 4.36 4.77 1u34A4 GLN 126 HB3 0.01 -0.05 0.18 -0.04 2.02 2.12 1u34A4 GLN 126 HG3 0.01 0.15 -0.10 -0.04 2.39 2.41 1u34A4 GLN 126 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.90 1u34A4 GLN 126 HE22 0.01 -0.02 0.01 -0.04 7.69 7.66 1u34A4 GLN 126 HB2 0.01 0.01 0.12 -0.04 2.15 2.26 1u34A4 GLN 126 HG2 0.01 -0.01 0.05 -0.04 2.40 2.41 1u34A4 ARG 127 H 0.02 0.09 0.14 -0.55 8.46 8.15 1u34A4 ARG 127 HA 0.03 0.09 0.44 -0.75 4.34 4.15 1u34A4 ARG 127 HB3 0.04 0.06 -0.07 -0.04 1.80 1.79 1u34A4 ARG 127 HG3 0.04 0.05 0.03 -0.04 1.67 1.75 1u34A4 ARG 127 HD3 0.12 -0.03 0.04 -0.04 3.22 3.31 1u34A4 ARG 127 HB2 0.02 0.03 0.11 -0.04 1.90 2.02 1u34A4 ARG 127 HG2 0.05 -0.01 0.12 -0.04 1.67 1.79 1u34A4 ARG 127 HD2 0.12 -0.01 -0.16 -0.04 3.22 3.14 1u34A4 LYS 128 H 0.08 -0.04 0.14 -0.55 8.42 8.04 1u34A4 LYS 128 HA 0.06 0.21 0.89 -0.75 4.32 4.72 1u34A4 LYS 128 HB3 0.04 -0.13 0.12 -0.04 1.79 1.78 1u34A4 LYS 128 HG3 0.03 0.31 -0.19 -0.04 1.46 1.57 1u34A4 LYS 128 HD3 0.01 -0.05 0.01 -0.04 1.68 1.62 1u34A4 LYS 128 HE3 0.03 0.10 0.04 -0.04 2.99 3.12 1u34A4 LYS 128 HB2 0.03 0.07 -0.08 -0.04 1.87 1.85 1u34A4 LYS 128 HG2 0.01 -0.07 -0.03 -0.04 1.46 1.33 1u34A4 LYS 128 HD2 0.03 0.04 0.09 -0.04 1.69 1.81 1u34A4 LYS 128 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 1u34A4 TYR 129 H 0.11 -0.02 0.17 -0.55 8.29 7.99 1u34A4 TYR 129 HA 0.01 0.01 0.40 -0.75 4.56 4.22 1u34A4 TYR 129 HB3 0.01 0.22 -0.43 -0.04 2.98 2.74 1u34A4 TYR 129 HD2 0.01 0.05 -0.07 -0.04 7.15 7.10 1u34A4 TYR 129 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.77 1u34A4 TYR 129 HB2 0.01 -0.05 -0.02 -0.04 3.06 2.96 1u34A4 ASP 130 H -1.45 0.25 0.24 -0.55 8.40 6.88 1u34A4 ASP 130 HA -0.35 0.10 0.38 -0.75 4.63 4.00 1u34A4 ASP 130 HB3 -0.11 0.21 0.23 -0.04 2.70 2.98 1u34A4 ASP 130 HB2 -0.15 0.03 0.08 -0.04 2.71 2.62 1u34A4 LEU 131 H -0.14 0.41 0.25 -0.55 8.37 8.35 1u34A4 LEU 131 HA -0.12 0.05 0.40 -0.75 4.35 3.93 1u34A4 LEU 131 HB3 0.07 0.02 -0.04 -0.04 1.64 1.65 1u34A4 LEU 131 HG -0.03 -0.14 0.18 -0.04 1.64 1.61 1u34A4 LEU 131 HD13 -0.03 0.06 0.12 -0.04 0.93 1.04 1u34A4 LEU 131 HD23 0.08 -0.00 0.03 -0.04 0.89 0.95 1u34A4 LEU 131 HB2 -0.21 0.05 -0.40 -0.04 1.64 1.03 1u34A4 HIS 132 H 0.00 0.06 0.09 -0.55 8.41 8.01 1u34A4 HIS 132 HA 0.04 -0.08 0.42 -0.75 4.63 4.25 1u34A4 HIS 132 HB3 0.03 0.16 0.07 -0.04 3.20 3.41 1u34A4 HIS 132 HD2 0.03 -0.03 -0.03 -0.04 6.97 6.90 1u34A4 HIS 132 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73 1u34A4 HIS 132 HB2 0.01 -0.01 -0.41 -0.04 3.26 2.82 1u34A4 TYR 133 H 0.12 0.03 0.04 -0.55 8.29 7.93 1u34A4 TYR 133 HA 0.00 0.16 0.24 -0.75 4.56 4.20 1u34A4 TYR 133 HB3 -0.00 0.01 0.09 -0.04 2.98 3.03 1u34A4 TYR 133 HD2 -0.00 -0.00 0.01 -0.04 7.15 7.11 1u34A4 TYR 133 HE2 -0.00 0.00 0.00 -0.04 6.85 6.81 1u34A4 TYR 133 HB2 -0.03 -0.01 0.07 -0.04 3.06 3.04