============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 7 1.000 -17.504 7.583 -1.119 -99.200 -91.000 HIS 9 0.900 -10.555 7.573 0.713 -99.200 -91.000 HIS 10 0.900 -9.548 7.341 -8.699 -99.200 -91.000 PHE 23 1.000 -9.220 -4.839 -3.703 -99.200 -91.000 HIS 37 0.900 -10.871 -4.855 7.297 -99.200 -91.000 PHE 51 1.000 6.846 7.804 0.174 -99.200 -91.000 HIS 52 0.900 1.485 4.660 7.126 -99.200 -91.000 TYR 54 0.840 4.803 11.223 3.578 -99.200 -91.000 PHE 64 1.000 8.542 20.955 0.462 -99.200 -91.000 PHE 71 1.000 12.774 15.310 9.195 -99.200 -91.000 HIS 78 0.900 20.863 5.778 0.547 -99.200 -91.000 PHE 80 1.000 23.138 1.320 2.607 -99.200 -91.000 HIS 86 0.900 16.347 5.422 7.650 -99.200 -91.000 HIS 87 0.900 12.631 7.850 4.630 -99.200 -91.000 PHE 129 1.000 -1.997 4.511 0.704 -99.200 -91.000 HIS 132 0.900 9.136 5.108 -4.774 -99.200 -91.000 TYR 138 0.840 17.920 -10.999 -6.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u3nA12 VAL 35 HA 0.00 -0.10 0.20 -0.75 4.13 3.48 1u3nA12 VAL 35 HB 0.00 -0.01 0.07 -0.04 2.12 2.15 1u3nA12 VAL 35 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 1u3nA12 VAL 35 HG23 0.00 -0.01 0.02 -0.04 0.95 0.93 1u3nA12 VAL 36 H -0.00 0.14 -0.03 -0.55 8.24 7.81 1u3nA12 VAL 36 HA -0.01 0.03 0.49 -0.75 4.13 3.89 1u3nA12 VAL 36 HB 0.00 0.22 -0.16 -0.04 2.12 2.15 1u3nA12 VAL 36 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.93 1u3nA12 VAL 36 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.85 1u3nA12 GLU 37 H -0.01 0.20 -0.04 -0.55 8.60 8.20 1u3nA12 GLU 37 HA -0.01 0.08 0.49 -0.75 4.29 4.10 1u3nA12 GLU 37 HB2 -0.00 -0.02 0.02 -0.04 2.09 2.05 1u3nA12 GLU 37 HB3 -0.00 0.18 0.09 -0.04 1.99 2.22 1u3nA12 GLU 37 HG2 -0.00 -0.01 -0.21 -0.04 2.34 2.08 1u3nA12 GLU 37 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 1u3nA12 THR 38 H -0.01 0.34 0.11 -0.55 8.28 8.17 1u3nA12 THR 38 HA -0.01 0.00 0.45 -0.75 4.39 4.09 1u3nA12 THR 38 HB -0.02 0.21 -0.05 -0.04 4.32 4.42 1u3nA12 THR 38 HG23 -0.04 0.01 -0.17 -0.04 1.22 0.98 1u3nA12 SER 39 H 0.00 0.07 0.11 -0.55 8.46 8.10 1u3nA12 SER 39 HA 0.02 0.15 0.56 -0.75 4.49 4.46 1u3nA12 SER 39 HB2 0.03 -0.14 0.20 -0.04 3.95 3.99 1u3nA12 SER 39 HB3 0.06 0.07 -0.00 -0.04 3.93 4.02 1u3nA12 ALA 40 H 0.03 0.00 0.06 -0.55 8.40 7.95 1u3nA12 ALA 40 HA 0.04 -0.04 0.41 -0.75 4.34 3.99 1u3nA12 ALA 40 HB3 -0.04 0.08 -0.07 -0.04 1.41 1.34 1u3nA12 PHE 41 H 0.16 0.15 0.09 -0.55 8.34 8.19 1u3nA12 PHE 41 HA 0.01 0.28 0.77 -0.75 4.62 4.93 1u3nA12 PHE 41 HB2 -0.00 -0.06 0.06 -0.04 3.15 3.11 1u3nA12 PHE 41 HB3 -0.02 -0.03 0.16 -0.04 3.06 3.14 1u3nA12 PHE 41 HD2 0.02 -0.04 0.00 -0.04 7.28 7.22 1u3nA12 PHE 41 HE2 0.05 -0.00 -0.01 -0.04 7.38 7.38 1u3nA12 PHE 41 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.26 1u3nA12 GLY 42 H -0.03 0.19 -0.41 -0.55 8.43 7.65 1u3nA12 GLY 42 HA2 -0.04 -0.42 0.61 -0.51 4.01 3.65 1u3nA12 GLY 42 HA3 -0.04 0.15 0.53 -0.51 4.01 4.14 1u3nA12 HIS 43 H -0.04 -0.22 0.24 -0.55 8.41 7.85 1u3nA12 HIS 43 HA -0.08 0.10 0.41 -0.75 4.63 4.30 1u3nA12 HIS 43 HB2 0.04 -0.04 0.13 -0.04 3.26 3.35 1u3nA12 HIS 43 HB3 -0.01 -0.07 0.11 -0.04 3.20 3.20 1u3nA12 HIS 43 HD2 0.08 0.00 0.08 -0.04 6.97 7.09 1u3nA12 HIS 43 HE1 0.11 0.04 0.15 -0.04 7.75 8.01 1u3nA12 HIS 44 H 0.09 -0.00 -0.40 -0.55 8.41 7.55 1u3nA12 HIS 44 HA -0.03 0.18 0.76 -0.75 4.63 4.78 1u3nA12 HIS 44 HB2 -0.08 -0.14 0.10 -0.04 3.26 3.11 1u3nA12 HIS 44 HB3 -0.08 0.54 0.33 -0.04 3.20 3.95 1u3nA12 HIS 44 HD2 -0.05 0.12 0.16 -0.04 6.97 7.15 1u3nA12 HIS 44 HE1 -0.03 -0.03 0.02 -0.04 7.75 7.66 1u3nA12 VAL 45 H -0.02 0.35 -0.48 -0.55 8.24 7.54 1u3nA12 VAL 45 HA -0.13 0.28 0.81 -0.75 4.13 4.34 1u3nA12 VAL 45 HB -0.02 -0.05 0.02 -0.04 2.12 2.02 1u3nA12 VAL 45 HG13 -0.39 -0.04 -0.11 -0.04 0.97 0.39 1u3nA12 VAL 45 HG23 -0.20 0.04 -0.41 -0.04 0.95 0.34 1u3nA12 GLN 46 H -0.11 0.34 0.11 -0.55 8.47 8.26 1u3nA12 GLN 46 HA 0.01 0.11 0.93 -0.75 4.36 4.67 1u3nA12 GLN 46 HB2 -0.03 0.01 -0.12 -0.04 2.15 1.97 1u3nA12 GLN 46 HB3 -0.06 0.07 -0.03 -0.04 2.02 1.96 1u3nA12 GLN 46 HG2 -0.10 0.03 0.21 -0.04 2.40 2.50 1u3nA12 GLN 46 HG3 -0.10 0.05 0.02 -0.04 2.39 2.31 1u3nA12 GLN 46 HE21 -0.19 0.01 0.05 -0.04 6.97 6.79 1u3nA12 GLN 46 HE22 -0.95 0.07 -0.03 -0.04 7.69 6.73 1u3nA12 LEU 47 H 0.03 0.20 -0.06 -0.55 8.37 7.99 1u3nA12 LEU 47 HA 0.01 0.14 0.72 -0.75 4.35 4.47 1u3nA12 LEU 47 HB2 0.03 -0.04 -0.06 -0.04 1.64 1.52 1u3nA12 LEU 47 HB3 0.07 0.07 -0.22 -0.04 1.64 1.52 1u3nA12 LEU 47 HG 0.09 0.03 -0.09 -0.04 1.64 1.63 1u3nA12 LEU 47 HD13 0.13 0.01 -0.32 -0.04 0.93 0.71 1u3nA12 LEU 47 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 1u3nA12 VAL 48 H -0.01 0.30 0.05 -0.55 8.24 8.03 1u3nA12 VAL 48 HA -0.01 0.02 0.85 -0.75 4.13 4.24 1u3nA12 VAL 48 HB -0.01 0.06 -0.20 -0.04 2.12 1.93 1u3nA12 VAL 48 HG13 -0.01 0.03 -0.01 -0.04 0.97 0.94 1u3nA12 VAL 48 HG23 -0.00 -0.02 -0.37 -0.04 0.95 0.51 1u3nA12 ASN 49 H -0.01 -0.09 0.09 -0.55 8.53 7.98 1u3nA12 ASN 49 HA 0.00 0.19 0.54 -0.75 4.76 4.74 1u3nA12 ASN 49 HB2 -0.00 -0.12 0.14 -0.04 2.88 2.85 1u3nA12 ASN 49 HB3 0.00 0.02 -0.01 -0.04 2.79 2.75 1u3nA12 ASN 49 HD21 -0.01 -0.11 -0.01 -0.04 7.03 6.86 1u3nA12 ASN 49 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 1u3nA12 ARG 50 H 0.00 0.16 0.12 -0.55 8.46 8.19 1u3nA12 ARG 50 HA 0.00 0.12 0.26 -0.75 4.34 3.97 1u3nA12 ARG 50 HB2 0.00 -0.16 0.11 -0.04 1.90 1.82 1u3nA12 ARG 50 HB3 0.00 0.14 -0.14 -0.04 1.80 1.76 1u3nA12 ARG 50 HG2 0.00 0.11 0.04 -0.04 1.67 1.79 1u3nA12 ARG 50 HG3 0.00 0.01 0.08 -0.04 1.67 1.72 1u3nA12 ARG 50 HD2 0.01 -0.15 0.21 -0.04 3.22 3.25 1u3nA12 ARG 50 HD3 0.01 0.09 0.09 -0.04 3.22 3.37 1u3nA12 GLU 51 H 0.00 -0.27 -0.63 -0.55 8.60 7.15 1u3nA12 GLU 51 HA 0.00 0.34 0.93 -0.75 4.29 4.80 1u3nA12 GLU 51 HB2 0.00 -0.21 0.02 -0.04 2.09 1.86 1u3nA12 GLU 51 HB3 0.00 0.06 -0.07 -0.04 1.99 1.95 1u3nA12 GLU 51 HG2 0.00 0.04 -0.25 -0.04 2.34 2.10 1u3nA12 GLU 51 HG3 0.00 -0.11 -0.05 -0.04 2.34 2.14 1u3nA12 GLY 52 H -0.00 -0.13 -0.03 -0.55 8.43 7.73 1u3nA12 GLY 52 HA2 -0.00 0.12 0.34 -0.51 4.01 3.96 1u3nA12 GLY 52 HA3 -0.01 -0.10 0.30 -0.51 4.01 3.69 1u3nA12 LYS 53 H -0.00 0.37 -0.20 -0.55 8.42 8.03 1u3nA12 LYS 53 HA -0.00 0.07 0.18 -0.75 4.32 3.81 1u3nA12 LYS 53 HB2 -0.00 0.19 -0.32 -0.04 1.87 1.70 1u3nA12 LYS 53 HB3 -0.00 0.08 0.37 -0.04 1.79 2.20 1u3nA12 LYS 53 HG2 0.00 -0.08 0.14 -0.04 1.46 1.48 1u3nA12 LYS 53 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 1u3nA12 LYS 53 HD2 0.00 0.02 0.06 -0.04 1.69 1.73 1u3nA12 LYS 53 HD3 0.00 -0.01 0.08 -0.04 1.68 1.71 1u3nA12 LYS 53 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1u3nA12 LYS 53 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1u3nA12 ALA 54 H -0.01 -0.23 -0.13 -0.55 8.40 7.48 1u3nA12 ALA 54 HA -0.03 -0.08 0.51 -0.75 4.34 3.99 1u3nA12 ALA 54 HB3 -0.00 0.06 -0.11 -0.04 1.41 1.31 1u3nA12 VAL 55 H -0.08 -0.01 0.14 -0.55 8.24 7.75 1u3nA12 VAL 55 HA -0.08 0.30 0.65 -0.75 4.13 4.25 1u3nA12 VAL 55 HB -0.07 -0.02 0.11 -0.04 2.12 2.10 1u3nA12 VAL 55 HG13 -0.03 0.04 -0.32 -0.04 0.97 0.62 1u3nA12 VAL 55 HG23 -0.06 -0.04 -0.36 -0.04 0.95 0.45 1u3nA12 GLY 56 H -0.18 0.11 0.13 -0.55 8.43 7.94 1u3nA12 GLY 56 HA2 -0.94 0.29 0.82 -0.51 4.01 3.67 1u3nA12 GLY 56 HA3 -0.34 -0.13 0.48 -0.51 4.01 3.51 1u3nA12 PHE 57 H -0.17 0.25 0.19 -0.55 8.34 8.06 1u3nA12 PHE 57 HA 0.02 -0.03 0.38 -0.75 4.62 4.24 1u3nA12 PHE 57 HB2 0.00 0.02 -0.01 -0.04 3.15 3.12 1u3nA12 PHE 57 HB3 -0.00 0.18 0.39 -0.04 3.06 3.58 1u3nA12 PHE 57 HD2 0.01 0.00 -0.16 -0.04 7.28 7.09 1u3nA12 PHE 57 HE2 -0.00 0.03 -0.06 -0.04 7.38 7.32 1u3nA12 PHE 57 HZ -0.00 0.02 -0.06 -0.04 7.32 7.23 1u3nA12 ILE 58 H 0.19 0.38 0.16 -0.55 8.25 8.42 1u3nA12 ILE 58 HA 0.21 0.09 0.97 -0.75 4.18 4.70 1u3nA12 ILE 58 HB 0.13 0.08 0.19 -0.04 1.89 2.24 1u3nA12 ILE 58 HG12 0.19 0.25 -0.06 -0.04 1.49 1.83 1u3nA12 ILE 58 HG13 0.33 -0.09 -0.05 -0.04 1.21 1.35 1u3nA12 ILE 58 HG23 0.20 -0.06 -0.05 -0.04 0.93 0.98 1u3nA12 ILE 58 HD13 0.29 0.02 -0.29 -0.04 0.88 0.86 1u3nA12 GLU 59 H 0.14 0.23 0.08 -0.55 8.60 8.51 1u3nA12 GLU 59 HA -0.02 0.13 1.10 -0.75 4.29 4.75 1u3nA12 GLU 59 HB2 -0.01 0.09 0.25 -0.04 2.09 2.38 1u3nA12 GLU 59 HB3 -0.09 0.01 0.08 -0.04 1.99 1.95 1u3nA12 GLU 59 HG2 -0.29 0.09 -0.30 -0.04 2.34 1.80 1u3nA12 GLU 59 HG3 0.06 -0.08 -0.34 -0.04 2.34 1.95 1u3nA12 ILE 60 H -0.06 0.01 0.02 -0.55 8.25 7.67 1u3nA12 ILE 60 HA 0.01 0.03 0.59 -0.75 4.18 4.06 1u3nA12 ILE 60 HB -0.08 -0.05 0.12 -0.04 1.89 1.83 1u3nA12 ILE 60 HG12 -0.09 -0.17 -0.18 -0.04 1.49 1.00 1u3nA12 ILE 60 HG13 -0.49 0.00 0.07 -0.04 1.21 0.74 1u3nA12 ILE 60 HG23 -0.18 -0.03 0.01 -0.04 0.93 0.68 1u3nA12 ILE 60 HD13 -0.39 -0.03 0.07 -0.04 0.88 0.49 1u3nA12 LYS 61 H 0.01 0.02 0.03 -0.55 8.42 7.93 1u3nA12 LYS 61 HA 0.05 0.15 0.64 -0.75 4.32 4.41 1u3nA12 LYS 61 HB2 0.02 0.06 0.11 -0.04 1.87 2.02 1u3nA12 LYS 61 HB3 0.03 0.08 -0.16 -0.04 1.79 1.70 1u3nA12 LYS 61 HG2 0.03 -0.00 0.05 -0.04 1.46 1.50 1u3nA12 LYS 61 HG3 0.03 0.07 0.03 -0.04 1.46 1.55 1u3nA12 LYS 61 HD2 0.05 -0.19 -0.09 -0.04 1.69 1.42 1u3nA12 LYS 61 HD3 0.09 -0.08 0.10 -0.04 1.68 1.75 1u3nA12 LYS 61 HE2 0.08 0.02 0.03 -0.04 2.99 3.08 1u3nA12 LYS 61 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 1u3nA12 GLU 62 H 0.03 0.09 0.00 -0.55 8.60 8.18 1u3nA12 GLU 62 HA 0.02 -0.13 0.40 -0.75 4.29 3.84 1u3nA12 GLU 62 HB2 0.01 0.16 0.04 -0.04 2.09 2.25 1u3nA12 GLU 62 HB3 0.05 -0.09 0.18 -0.04 1.99 2.08 1u3nA12 GLU 62 HG2 0.06 0.01 0.07 -0.04 2.34 2.44 1u3nA12 GLU 62 HG3 -0.02 -0.07 -0.12 -0.04 2.34 2.09 1u3nA12 SER 63 H 0.01 -0.13 0.03 -0.55 8.46 7.83 1u3nA12 SER 63 HA 0.00 0.28 0.81 -0.75 4.49 4.83 1u3nA12 SER 63 HB2 0.01 -0.15 -0.06 -0.04 3.95 3.71 1u3nA12 SER 63 HB3 0.01 -0.10 0.01 -0.04 3.93 3.81 1u3nA12 ASP 64 H 0.00 0.17 -0.01 -0.55 8.40 8.02 1u3nA12 ASP 64 HA 0.00 0.22 0.78 -0.75 4.63 4.88 1u3nA12 ASP 64 HB2 -0.00 -0.01 0.18 -0.04 2.71 2.84 1u3nA12 ASP 64 HB3 -0.00 0.01 0.06 -0.04 2.70 2.73 1u3nA12 ASP 65 H 0.00 0.23 -0.15 -0.55 8.40 7.94 1u3nA12 ASP 65 HA 0.00 0.17 0.68 -0.75 4.63 4.73 1u3nA12 ASP 65 HB2 0.00 -0.06 -0.23 -0.04 2.71 2.38 1u3nA12 ASP 65 HB3 0.00 -0.07 0.06 -0.04 2.70 2.65 1u3nA12 GLU 66 H 0.00 0.11 -0.00 -0.55 8.60 8.16 1u3nA12 GLU 66 HA 0.00 0.32 0.93 -0.75 4.29 4.79 1u3nA12 GLU 66 HB2 0.00 0.07 0.01 -0.04 2.09 2.14 1u3nA12 GLU 66 HB3 0.00 -0.29 0.23 -0.04 1.99 1.89 1u3nA12 GLU 66 HG2 0.00 0.04 -0.23 -0.04 2.34 2.11 1u3nA12 GLU 66 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.28 1u3nA12 GLY 67 H 0.01 0.43 0.23 -0.55 8.43 8.55 1u3nA12 GLY 67 HA2 0.01 0.09 0.13 -0.51 4.01 3.74 1u3nA12 GLY 67 HA3 0.01 -0.21 0.06 -0.51 4.01 3.36 1u3nA12 LEU 68 H 0.01 0.08 -0.31 -0.55 8.37 7.60 1u3nA12 LEU 68 HA 0.02 0.20 0.71 -0.75 4.35 4.52 1u3nA12 LEU 68 HB2 0.01 0.03 -0.03 -0.04 1.64 1.61 1u3nA12 LEU 68 HB3 0.03 0.08 -0.09 -0.04 1.64 1.63 1u3nA12 LEU 68 HG -0.01 -0.01 -0.16 -0.04 1.64 1.43 1u3nA12 LEU 68 HD13 0.01 -0.01 -0.32 -0.04 0.93 0.57 1u3nA12 LEU 68 HD23 -0.01 -0.08 -0.14 -0.04 0.89 0.62 1u3nA12 ASP 69 H 0.01 0.02 0.12 -0.55 8.40 8.00 1u3nA12 ASP 69 HA -0.01 0.20 0.59 -0.75 4.63 4.66 1u3nA12 ASP 69 HB2 0.01 -0.08 -0.16 -0.04 2.71 2.43 1u3nA12 ASP 69 HB3 0.01 0.04 0.18 -0.04 2.70 2.89 1u3nA12 ILE 70 H 0.01 0.04 0.14 -0.55 8.25 7.89 1u3nA12 ILE 70 HA 0.04 0.23 0.59 -0.75 4.18 4.28 1u3nA12 ILE 70 HB 0.02 -0.12 0.22 -0.04 1.89 1.97 1u3nA12 ILE 70 HG12 0.02 -0.01 0.03 -0.04 1.49 1.48 1u3nA12 ILE 70 HG13 0.02 0.07 0.09 -0.04 1.21 1.35 1u3nA12 ILE 70 HG23 0.00 0.05 -0.05 -0.04 0.93 0.88 1u3nA12 ILE 70 HD13 0.05 0.01 -0.37 -0.04 0.88 0.53 1u3nA12 HIS 71 H 0.11 0.17 0.10 -0.55 8.41 8.25 1u3nA12 HIS 71 HA 0.02 0.16 0.88 -0.75 4.63 4.94 1u3nA12 HIS 71 HB2 0.02 0.01 -0.11 -0.04 3.26 3.13 1u3nA12 HIS 71 HB3 0.03 0.04 0.18 -0.04 3.20 3.40 1u3nA12 HIS 71 HD2 0.04 0.03 -0.28 -0.04 6.97 6.71 1u3nA12 HIS 71 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.66 1u3nA12 ILE 72 H 0.11 0.17 0.03 -0.55 8.25 8.01 1u3nA12 ILE 72 HA 0.17 0.20 1.02 -0.75 4.18 4.82 1u3nA12 ILE 72 HB 0.15 0.06 0.05 -0.04 1.89 2.11 1u3nA12 ILE 72 HG12 0.10 -0.02 -0.03 -0.04 1.49 1.51 1u3nA12 ILE 72 HG13 0.06 -0.06 0.07 -0.04 1.21 1.24 1u3nA12 ILE 72 HG23 0.10 -0.02 -0.41 -0.04 0.93 0.56 1u3nA12 ILE 72 HD13 0.03 0.00 -0.16 -0.04 0.88 0.71 1u3nA12 SER 73 H 0.17 0.33 0.25 -0.55 8.46 8.66 1u3nA12 SER 73 HA 0.05 -0.07 0.79 -0.75 4.49 4.51 1u3nA12 SER 73 HB2 0.07 0.04 0.01 -0.04 3.95 4.03 1u3nA12 SER 73 HB3 0.07 -0.11 0.25 -0.04 3.93 4.11 1u3nA12 ALA 74 H -0.01 0.35 0.48 -0.55 8.40 8.68 1u3nA12 ALA 74 HA -0.22 0.10 1.04 -0.75 4.34 4.50 1u3nA12 ALA 74 HB3 -0.07 -0.06 0.15 -0.04 1.41 1.39 1u3nA12 ASN 75 H -0.17 0.01 -0.06 -0.55 8.53 7.77 1u3nA12 ASN 75 HA -0.06 0.44 0.75 -0.75 4.76 5.14 1u3nA12 ASN 75 HB2 -0.14 0.35 0.20 -0.04 2.88 3.25 1u3nA12 ASN 75 HB3 -0.08 -0.10 0.05 -0.04 2.79 2.62 1u3nA12 ASN 75 HD21 -0.02 -0.01 0.04 -0.04 7.03 6.99 1u3nA12 ASN 75 HD22 -0.04 0.07 0.02 -0.04 7.74 7.75 1u3nA12 SER 76 H -0.04 0.26 -0.02 -0.55 8.46 8.12 1u3nA12 SER 76 HA -0.02 -0.04 0.40 -0.75 4.49 4.07 1u3nA12 SER 76 HB2 -0.02 0.06 0.09 -0.04 3.95 4.04 1u3nA12 SER 76 HB3 -0.02 0.07 0.07 -0.04 3.93 4.02 1u3nA12 LEU 77 H -0.03 0.37 -0.25 -0.55 8.37 7.91 1u3nA12 LEU 77 HA -0.03 0.01 0.20 -0.75 4.35 3.77 1u3nA12 LEU 77 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.67 1u3nA12 LEU 77 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.55 1u3nA12 LEU 77 HG -0.04 -0.09 -0.04 -0.04 1.64 1.43 1u3nA12 LEU 77 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.79 1u3nA12 LEU 77 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.77 1u3nA12 ARG 78 H -0.01 0.01 0.00 -0.55 8.46 7.91 1u3nA12 ARG 78 HA 0.00 0.34 0.90 -0.75 4.34 4.83 1u3nA12 ARG 78 HB2 0.01 -0.19 -0.02 -0.04 1.90 1.66 1u3nA12 ARG 78 HB3 0.01 0.38 -0.17 -0.04 1.80 1.98 1u3nA12 ARG 78 HG2 0.00 -0.09 -0.28 -0.04 1.67 1.26 1u3nA12 ARG 78 HG3 0.01 -0.09 -0.09 -0.04 1.67 1.46 1u3nA12 ARG 78 HD2 0.01 -0.10 -0.09 -0.04 3.22 3.00 1u3nA12 ARG 78 HD3 0.01 0.14 -0.20 -0.04 3.22 3.13 1u3nA12 PRO 79 HA 0.00 -0.02 0.55 -0.51 4.44 4.46 1u3nA12 PRO 79 HB2 0.02 0.03 0.08 -0.04 2.28 2.36 1u3nA12 PRO 79 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 1u3nA12 PRO 79 HG2 0.03 -0.05 0.17 -0.04 2.03 2.13 1u3nA12 PRO 79 HG3 0.01 0.07 0.07 -0.04 2.03 2.15 1u3nA12 PRO 79 HD2 0.02 0.10 -0.05 -0.04 3.68 3.71 1u3nA12 PRO 79 HD3 0.01 0.16 0.15 -0.04 3.65 3.93 1u3nA12 GLY 80 H 0.00 0.05 0.24 -0.55 8.43 8.18 1u3nA12 GLY 80 HA2 0.00 0.06 0.32 -0.51 4.01 3.89 1u3nA12 GLY 80 HA3 0.01 0.09 0.44 -0.51 4.01 4.05 1u3nA12 ALA 81 H 0.00 0.11 -0.19 -0.55 8.40 7.78 1u3nA12 ALA 81 HA 0.01 -0.11 0.49 -0.75 4.34 3.97 1u3nA12 ALA 81 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 1u3nA12 SER 82 H 0.01 0.11 0.09 -0.55 8.46 8.12 1u3nA12 SER 82 HA -0.01 0.20 0.89 -0.75 4.49 4.82 1u3nA12 SER 82 HB2 0.01 -0.17 0.07 -0.04 3.95 3.82 1u3nA12 SER 82 HB3 0.01 0.06 -0.09 -0.04 3.93 3.87 1u3nA12 LEU 83 H -0.02 0.27 0.06 -0.55 8.37 8.13 1u3nA12 LEU 83 HA -0.00 0.06 0.80 -0.75 4.35 4.45 1u3nA12 LEU 83 HB2 -0.05 0.30 0.31 -0.04 1.64 2.16 1u3nA12 LEU 83 HB3 -0.07 0.05 0.16 -0.04 1.64 1.73 1u3nA12 LEU 83 HG -0.03 0.01 0.07 -0.04 1.64 1.64 1u3nA12 LEU 83 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1u3nA12 LEU 83 HD23 -0.02 -0.07 0.04 -0.04 0.89 0.81 1u3nA12 GLY 84 H 0.04 0.17 0.01 -0.55 8.43 8.10 1u3nA12 GLY 84 HA2 -0.09 0.18 0.60 -0.51 4.01 4.19 1u3nA12 GLY 84 HA3 0.04 -0.02 0.32 -0.51 4.01 3.84 1u3nA12 PHE 85 H -0.12 0.06 0.12 -0.55 8.34 7.84 1u3nA12 PHE 85 HA -0.31 -0.00 0.42 -0.75 4.62 3.97 1u3nA12 PHE 85 HB2 -0.08 0.08 -0.60 -0.04 3.15 2.50 1u3nA12 PHE 85 HB3 -0.11 -0.15 -0.02 -0.04 3.06 2.74 1u3nA12 PHE 85 HD2 -0.24 -0.01 0.09 -0.04 7.28 7.07 1u3nA12 PHE 85 HE2 0.10 0.02 0.03 -0.04 7.38 7.49 1u3nA12 PHE 85 HZ 0.04 0.02 0.01 -0.04 7.32 7.35 1u3nA12 HIS 86 H -0.34 0.21 0.17 -0.55 8.41 7.90 1u3nA12 HIS 86 HA -0.01 0.18 0.66 -0.75 4.63 4.70 1u3nA12 HIS 86 HB2 -0.06 0.03 -0.12 -0.04 3.26 3.07 1u3nA12 HIS 86 HB3 0.06 0.04 -0.02 -0.04 3.20 3.24 1u3nA12 HIS 86 HD2 -0.20 -0.07 0.10 -0.04 6.97 6.76 1u3nA12 HIS 86 HE1 -0.03 -0.04 -0.04 -0.04 7.75 7.59 1u3nA12 ILE 87 H 0.23 0.14 0.04 -0.55 8.25 8.11 1u3nA12 ILE 87 HA 0.35 -0.10 0.09 -0.75 4.18 3.77 1u3nA12 ILE 87 HB 0.13 0.02 0.11 -0.04 1.89 2.11 1u3nA12 ILE 87 HG12 0.35 -0.05 0.04 -0.04 1.49 1.79 1u3nA12 ILE 87 HG13 0.16 0.06 0.01 -0.04 1.21 1.40 1u3nA12 ILE 87 HG23 0.13 0.02 -0.24 -0.04 0.93 0.80 1u3nA12 ILE 87 HD13 0.29 -0.02 -0.07 -0.04 0.88 1.04 1u3nA12 TYR 88 H 0.32 0.32 0.17 -0.55 8.29 8.55 1u3nA12 TYR 88 HA 0.10 0.17 0.98 -0.75 4.56 5.06 1u3nA12 TYR 88 HB2 0.23 0.08 0.28 -0.04 3.06 3.61 1u3nA12 TYR 88 HB3 0.14 -0.07 -0.02 -0.04 2.98 3.00 1u3nA12 TYR 88 HD2 0.24 0.13 -0.23 -0.04 7.15 7.25 1u3nA12 TYR 88 HE2 -0.05 0.01 0.00 -0.04 6.85 6.77 1u3nA12 GLU 89 H -0.01 0.22 0.10 -0.55 8.60 8.37 1u3nA12 GLU 89 HA 0.03 0.10 1.10 -0.75 4.29 4.76 1u3nA12 GLU 89 HB2 -0.02 -0.02 0.34 -0.04 2.09 2.35 1u3nA12 GLU 89 HB3 0.01 0.08 0.15 -0.04 1.99 2.19 1u3nA12 GLU 89 HG2 -0.08 -0.08 0.14 -0.04 2.34 2.28 1u3nA12 GLU 89 HG3 -0.07 0.01 0.19 -0.04 2.34 2.43 1u3nA12 LYS 90 H 0.08 0.19 -0.42 -0.55 8.42 7.71 1u3nA12 LYS 90 HA -0.03 0.17 0.71 -0.75 4.32 4.41 1u3nA12 LYS 90 HB2 -0.08 -0.00 -0.06 -0.04 1.87 1.69 1u3nA12 LYS 90 HB3 0.05 -0.10 0.00 -0.04 1.79 1.70 1u3nA12 LYS 90 HG2 0.07 0.49 0.10 -0.04 1.46 2.08 1u3nA12 LYS 90 HG3 0.05 -0.08 0.03 -0.04 1.46 1.41 1u3nA12 LYS 90 HD2 0.18 0.03 0.10 -0.04 1.69 1.96 1u3nA12 LYS 90 HD3 0.19 -0.09 -0.02 -0.04 1.68 1.71 1u3nA12 LYS 90 HE2 0.28 -0.02 -0.05 -0.04 2.99 3.16 1u3nA12 LYS 90 HE3 0.14 -0.04 -0.02 -0.04 2.99 3.02 1u3nA12 GLY 91 H 0.01 -0.09 0.05 -0.55 8.43 7.85 1u3nA12 GLY 91 HA2 -0.00 -0.18 0.43 -0.51 4.01 3.75 1u3nA12 GLY 91 HA3 0.01 0.49 0.49 -0.51 4.01 4.49 1u3nA12 SER 92 H -0.02 -0.05 0.11 -0.55 8.46 7.95 1u3nA12 SER 92 HA -0.06 0.14 0.65 -0.75 4.49 4.47 1u3nA12 SER 92 HB2 -0.04 0.16 -0.13 -0.04 3.95 3.89 1u3nA12 SER 92 HB3 -0.08 -0.16 0.08 -0.04 3.93 3.73 1u3nA12 CYS 93 H -0.22 -0.00 0.04 -0.55 8.50 7.77 1u3nA12 CYS 93 HA -0.20 -0.15 0.31 -0.75 4.58 3.79 1u3nA12 CYS 93 HB2 -0.12 -0.19 -0.46 -0.04 2.97 2.17 1u3nA12 CYS 93 HB3 -0.07 0.24 0.16 -0.04 2.97 3.25 1u3nA12 VAL 94 H -0.11 -0.06 -0.01 -0.55 8.24 7.51 1u3nA12 VAL 94 HA -0.01 -0.04 0.24 -0.75 4.13 3.56 1u3nA12 VAL 94 HB -0.02 0.24 -0.00 -0.04 2.12 2.30 1u3nA12 VAL 94 HG13 0.01 -0.00 0.06 -0.04 0.97 1.00 1u3nA12 VAL 94 HG23 -0.02 0.00 -0.27 -0.04 0.95 0.62 1u3nA12 ARG 95 H 0.01 0.03 0.06 -0.55 8.46 8.00 1u3nA12 ARG 95 HA 0.02 -0.05 0.33 -0.75 4.34 3.88 1u3nA12 ARG 95 HB2 -0.00 0.22 -0.19 -0.04 1.90 1.88 1u3nA12 ARG 95 HB3 0.01 -0.04 -0.01 -0.04 1.80 1.72 1u3nA12 ARG 95 HG2 -0.00 -0.05 -0.05 -0.04 1.67 1.53 1u3nA12 ARG 95 HG3 -0.00 0.04 -0.05 -0.04 1.67 1.61 1u3nA12 ARG 95 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1u3nA12 ARG 95 HD3 0.01 -0.04 0.06 -0.04 3.22 3.21 1u3nA12 PRO 96 HA 0.07 0.51 0.54 -0.51 4.44 5.06 1u3nA12 PRO 96 HB2 0.14 0.00 -0.11 -0.04 2.28 2.28 1u3nA12 PRO 96 HB3 0.11 0.03 0.01 -0.04 2.02 2.13 1u3nA12 PRO 96 HG2 0.07 -0.03 0.05 -0.04 2.03 2.07 1u3nA12 PRO 96 HG3 0.06 0.04 0.00 -0.04 2.03 2.09 1u3nA12 PRO 96 HD2 0.04 0.05 0.14 -0.04 3.68 3.87 1u3nA12 PRO 96 HD3 0.04 0.01 0.06 -0.04 3.65 3.71 1u3nA12 ASP 97 H 0.07 0.03 -0.04 -0.55 8.40 7.92 1u3nA12 ASP 97 HA 0.06 -0.06 0.35 -0.75 4.63 4.23 1u3nA12 ASP 97 HB2 0.02 0.23 -0.57 -0.04 2.71 2.35 1u3nA12 ASP 97 HB3 0.00 -0.03 0.07 -0.04 2.70 2.69 1u3nA12 PHE 98 H 0.16 0.13 0.04 -0.55 8.34 8.11 1u3nA12 PHE 98 HA -0.01 0.23 0.79 -0.75 4.62 4.88 1u3nA12 PHE 98 HB2 -0.01 -0.04 -0.14 -0.04 3.15 2.93 1u3nA12 PHE 98 HB3 -0.01 0.05 0.05 -0.04 3.06 3.11 1u3nA12 PHE 98 HD2 -0.02 0.04 -0.03 -0.04 7.28 7.23 1u3nA12 PHE 98 HE2 -0.05 0.04 -0.00 -0.04 7.38 7.33 1u3nA12 PHE 98 HZ -0.08 0.04 0.06 -0.04 7.32 7.30 1u3nA12 GLU 99 H 0.03 0.11 -0.10 -0.55 8.60 8.09 1u3nA12 GLU 99 HA 0.05 0.05 0.34 -0.75 4.29 3.98 1u3nA12 GLU 99 HB2 0.00 0.07 0.01 -0.04 2.09 2.12 1u3nA12 GLU 99 HB3 0.01 -0.03 0.09 -0.04 1.99 2.03 1u3nA12 GLU 99 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1u3nA12 GLU 99 HG3 -0.03 -0.14 -0.04 -0.04 2.34 2.08 1u3nA12 SER 100 H -0.11 -0.01 -0.65 -0.55 8.46 7.15 1u3nA12 SER 100 HA -0.07 0.07 0.31 -0.75 4.49 4.04 1u3nA12 SER 100 HB2 -0.04 -0.09 -0.22 -0.04 3.95 3.55 1u3nA12 SER 100 HB3 -0.05 0.02 0.01 -0.04 3.93 3.86 1u3nA12 ALA 101 H -0.32 0.17 -0.10 -0.55 8.40 7.61 1u3nA12 ALA 101 HA -0.19 0.14 0.45 -0.75 4.34 3.98 1u3nA12 ALA 101 HB3 -0.37 0.03 0.06 -0.04 1.41 1.09 1u3nA12 GLY 102 H -0.88 0.09 0.10 -0.55 8.43 7.19 1u3nA12 GLY 102 HA2 -0.08 -0.03 0.39 -0.51 4.01 3.78 1u3nA12 GLY 102 HA3 -0.01 0.08 0.40 -0.51 4.01 3.96 1u3nA12 GLY 103 H -0.11 0.04 0.04 -0.55 8.43 7.85 1u3nA12 GLY 103 HA2 -0.06 0.23 0.89 -0.51 4.01 4.57 1u3nA12 GLY 103 HA3 -0.10 -0.03 0.32 -0.51 4.01 3.69 1u3nA12 PRO 104 HA 0.05 0.15 0.49 -0.51 4.44 4.63 1u3nA12 PRO 104 HB2 -0.06 0.05 0.14 -0.04 2.28 2.37 1u3nA12 PRO 104 HB3 0.00 0.05 0.12 -0.04 2.02 2.16 1u3nA12 PRO 104 HG2 -1.03 0.03 0.01 -0.04 2.03 1.00 1u3nA12 PRO 104 HG3 -0.45 0.06 0.09 -0.04 2.03 1.69 1u3nA12 PRO 104 HD2 -0.25 -0.02 0.16 -0.04 3.68 3.53 1u3nA12 PRO 104 HD3 -0.18 0.15 0.19 -0.04 3.65 3.77 1u3nA12 PHE 105 H 0.25 0.09 0.14 -0.55 8.34 8.28 1u3nA12 PHE 105 HA 0.05 0.25 0.79 -0.75 4.62 4.95 1u3nA12 PHE 105 HB2 0.07 -0.01 0.09 -0.04 3.15 3.26 1u3nA12 PHE 105 HB3 0.11 -0.13 -0.05 -0.04 3.06 2.95 1u3nA12 PHE 105 HD2 0.07 -0.05 -0.09 -0.04 7.28 7.16 1u3nA12 PHE 105 HE2 0.04 0.02 -0.07 -0.04 7.38 7.34 1u3nA12 PHE 105 HZ 0.03 0.02 -0.05 -0.04 7.32 7.29 1u3nA12 ASN 106 H 0.12 0.18 -0.03 -0.55 8.53 8.24 1u3nA12 ASN 106 HA 0.13 -0.05 0.36 -0.75 4.76 4.44 1u3nA12 ASN 106 HB2 0.12 0.08 -0.50 -0.04 2.88 2.53 1u3nA12 ASN 106 HB3 0.12 0.02 -0.10 -0.04 2.79 2.79 1u3nA12 ASN 106 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1u3nA12 ASN 106 HD22 -0.51 -0.04 0.06 -0.04 7.74 7.21 1u3nA12 PRO 107 HA 0.02 0.12 0.42 -0.51 4.44 4.49 1u3nA12 PRO 107 HB2 -0.24 0.09 0.18 -0.04 2.28 2.27 1u3nA12 PRO 107 HB3 -0.07 0.02 0.05 -0.04 2.02 1.98 1u3nA12 PRO 107 HG2 -0.03 0.09 0.03 -0.04 2.03 2.08 1u3nA12 PRO 107 HG3 0.17 0.03 0.00 -0.04 2.03 2.20 1u3nA12 PRO 107 HD2 -0.04 0.01 0.03 -0.04 3.68 3.64 1u3nA12 PRO 107 HD3 0.06 0.14 -0.13 -0.04 3.65 3.68 1u3nA12 LEU 108 H 0.10 0.60 -0.33 -0.55 8.37 8.19 1u3nA12 LEU 108 HA 0.04 0.08 0.31 -0.75 4.35 4.03 1u3nA12 LEU 108 HB2 0.15 0.09 0.11 -0.04 1.64 1.95 1u3nA12 LEU 108 HB3 0.10 -0.06 0.04 -0.04 1.64 1.68 1u3nA12 LEU 108 HG 0.30 0.01 -0.09 -0.04 1.64 1.82 1u3nA12 LEU 108 HD13 0.33 -0.03 -0.13 -0.04 0.93 1.07 1u3nA12 LEU 108 HD23 0.17 0.02 -0.11 -0.04 0.89 0.93 1u3nA12 ASN 109 H 0.05 0.04 -0.01 -0.55 8.53 8.06 1u3nA12 ASN 109 HA -0.02 0.22 0.56 -0.75 4.76 4.77 1u3nA12 ASN 109 HB2 0.00 0.14 -0.18 -0.04 2.88 2.80 1u3nA12 ASN 109 HB3 0.01 -0.24 0.09 -0.04 2.79 2.61 1u3nA12 ASN 109 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.95 1u3nA12 ASN 109 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.68 1u3nA12 LYS 110 H 0.02 -0.06 0.19 -0.55 8.42 8.02 1u3nA12 LYS 110 HA 0.01 0.16 0.59 -0.75 4.32 4.32 1u3nA12 LYS 110 HB2 -0.04 0.01 0.02 -0.04 1.87 1.83 1u3nA12 LYS 110 HB3 -0.01 0.18 -0.04 -0.04 1.79 1.88 1u3nA12 LYS 110 HG2 -0.01 -0.09 -0.11 -0.04 1.46 1.21 1u3nA12 LYS 110 HG3 -0.04 -0.06 0.02 -0.04 1.46 1.35 1u3nA12 LYS 110 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1u3nA12 LYS 110 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.59 1u3nA12 LYS 110 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.92 1u3nA12 LYS 110 HE3 -0.02 -0.03 -0.10 -0.04 2.99 2.80 1u3nA12 GLU 111 H -0.01 -0.01 0.18 -0.55 8.60 8.21 1u3nA12 GLU 111 HA -0.16 0.11 0.34 -0.75 4.29 3.82 1u3nA12 GLU 111 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 1u3nA12 GLU 111 HB3 0.02 -0.13 0.12 -0.04 1.99 1.96 1u3nA12 GLU 111 HG2 -0.03 -0.01 0.11 -0.04 2.34 2.36 1u3nA12 GLU 111 HG3 -0.01 0.04 0.07 -0.04 2.34 2.40 1u3nA12 HIS 112 H -0.01 0.12 0.10 -0.55 8.41 8.07 1u3nA12 HIS 112 HA 0.13 0.17 0.74 -0.75 4.63 4.91 1u3nA12 HIS 112 HB2 0.14 -0.02 0.19 -0.04 3.26 3.53 1u3nA12 HIS 112 HB3 0.10 0.18 -0.06 -0.04 3.20 3.37 1u3nA12 HIS 112 HD2 0.03 0.04 -0.03 -0.04 6.97 6.97 1u3nA12 HIS 112 HE1 -0.48 0.02 -0.10 -0.04 7.75 7.14 1u3nA12 GLY 113 H 0.15 0.11 -0.09 -0.55 8.43 8.04 1u3nA12 GLY 113 HA2 0.01 -0.03 0.09 -0.51 4.01 3.57 1u3nA12 GLY 113 HA3 -0.10 0.08 0.35 -0.51 4.01 3.83 1u3nA12 PHE 114 H -0.00 0.26 0.21 -0.55 8.34 8.25 1u3nA12 PHE 114 HA -0.05 0.07 0.41 -0.75 4.62 4.29 1u3nA12 PHE 114 HB2 0.19 -0.08 -0.63 -0.04 3.15 2.59 1u3nA12 PHE 114 HB3 0.07 0.07 0.26 -0.04 3.06 3.41 1u3nA12 PHE 114 HD2 -0.14 0.02 -0.08 -0.04 7.28 7.03 1u3nA12 PHE 114 HE2 -0.04 0.01 -0.02 -0.04 7.38 7.29 1u3nA12 PHE 114 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 1u3nA12 ASN 115 H 0.17 0.68 -0.10 -0.55 8.53 8.74 1u3nA12 ASN 115 HA -0.02 0.07 0.31 -0.75 4.76 4.36 1u3nA12 ASN 115 HB2 0.06 0.15 -0.22 -0.04 2.88 2.83 1u3nA12 ASN 115 HB3 0.13 -0.03 0.09 -0.04 2.79 2.94 1u3nA12 ASN 115 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1u3nA12 ASN 115 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1u3nA12 ASN 116 H -0.00 0.01 0.04 -0.55 8.53 8.04 1u3nA12 ASN 116 HA 0.02 0.34 1.02 -0.75 4.76 5.38 1u3nA12 ASN 116 HB2 0.03 -0.02 0.18 -0.04 2.88 3.03 1u3nA12 ASN 116 HB3 0.01 -0.24 0.14 -0.04 2.79 2.66 1u3nA12 ASN 116 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1u3nA12 ASN 116 HD22 0.05 0.01 -0.24 -0.04 7.74 7.52 1u3nA12 PRO 117 HA -0.01 0.17 0.51 -0.51 4.44 4.60 1u3nA12 PRO 117 HB2 0.00 0.06 0.01 -0.04 2.28 2.31 1u3nA12 PRO 117 HB3 -0.00 0.06 0.10 -0.04 2.02 2.13 1u3nA12 PRO 117 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1u3nA12 PRO 117 HG3 0.00 0.08 0.09 -0.04 2.03 2.17 1u3nA12 PRO 117 HD2 0.01 0.02 0.26 -0.04 3.68 3.93 1u3nA12 PRO 117 HD3 0.01 0.21 0.26 -0.04 3.65 4.09 1u3nA12 MET 118 H 0.00 -0.01 -0.11 -0.55 8.47 7.81 1u3nA12 MET 118 HA 0.01 0.21 0.68 -0.75 4.52 4.66 1u3nA12 MET 118 HB2 0.02 -0.11 0.10 -0.04 2.15 2.12 1u3nA12 MET 118 HB3 0.04 0.10 -0.03 -0.04 2.03 2.09 1u3nA12 MET 118 HG2 0.02 0.02 -0.06 -0.04 2.63 2.57 1u3nA12 MET 118 HG3 0.02 -0.03 0.00 -0.04 2.56 2.52 1u3nA12 MET 118 HE3 0.04 0.00 -0.02 -0.04 2.10 2.08 1u3nA12 GLY 119 H -0.02 -0.17 -0.29 -0.55 8.43 7.41 1u3nA12 GLY 119 HA2 -0.13 -0.12 0.27 -0.51 4.01 3.53 1u3nA12 GLY 119 HA3 -0.09 0.21 0.34 -0.51 4.01 3.96 1u3nA12 HIS 120 H -0.31 0.13 0.10 -0.55 8.41 7.80 1u3nA12 HIS 120 HA -0.01 0.14 0.70 -0.75 4.63 4.70 1u3nA12 HIS 120 HB2 -0.48 -0.11 0.06 -0.04 3.26 2.70 1u3nA12 HIS 120 HB3 -0.06 -0.03 -0.72 -0.04 3.20 2.35 1u3nA12 HIS 120 HD2 -0.11 0.09 0.10 -0.04 6.97 7.00 1u3nA12 HIS 120 HE1 -0.09 0.01 -0.01 -0.04 7.75 7.62 1u3nA12 HIS 121 H -0.38 0.07 0.06 -0.55 8.41 7.62 1u3nA12 HIS 121 HA 0.08 0.11 0.26 -0.75 4.63 4.33 1u3nA12 HIS 121 HB2 0.05 -0.08 0.03 -0.04 3.26 3.21 1u3nA12 HIS 121 HB3 0.15 0.01 -0.09 -0.04 3.20 3.23 1u3nA12 HIS 121 HD2 0.10 0.07 0.10 -0.04 6.97 7.19 1u3nA12 HIS 121 HE1 -0.15 0.02 -0.01 -0.04 7.75 7.57 1u3nA12 ALA 122 H 0.11 0.13 0.03 -0.55 8.40 8.12 1u3nA12 ALA 122 HA -0.00 0.19 0.77 -0.75 4.34 4.54 1u3nA12 ALA 122 HB3 -0.07 0.04 0.07 -0.04 1.41 1.42 1u3nA12 GLY 123 H 0.12 0.14 -0.09 -0.55 8.43 8.05 1u3nA12 GLY 123 HA2 0.10 0.09 0.48 -0.51 4.01 4.18 1u3nA12 GLY 123 HA3 0.02 0.00 0.36 -0.51 4.01 3.88 1u3nA12 ASP 124 H 0.01 -0.09 -0.89 -0.55 8.40 6.88 1u3nA12 ASP 124 HA 0.00 0.01 0.22 -0.75 4.63 4.11 1u3nA12 ASP 124 HB2 0.06 0.13 -0.49 -0.04 2.71 2.37 1u3nA12 ASP 124 HB3 0.03 -0.01 -0.08 -0.04 2.70 2.60 1u3nA12 LEU 125 H -0.02 0.18 0.01 -0.55 8.37 8.00 1u3nA12 LEU 125 HA -0.08 0.26 0.85 -0.75 4.35 4.62 1u3nA12 LEU 125 HB2 -0.04 0.06 -0.03 -0.04 1.64 1.58 1u3nA12 LEU 125 HB3 -0.05 -0.01 -0.16 -0.04 1.64 1.38 1u3nA12 LEU 125 HG -0.02 -0.03 0.13 -0.04 1.64 1.68 1u3nA12 LEU 125 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 1u3nA12 LEU 125 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 1u3nA12 PRO 126 HA -0.01 0.10 0.51 -0.51 4.44 4.53 1u3nA12 PRO 126 HB2 -0.02 0.00 -0.08 -0.04 2.28 2.14 1u3nA12 PRO 126 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 1u3nA12 PRO 126 HG2 -0.14 0.10 0.04 -0.04 2.03 1.98 1u3nA12 PRO 126 HG3 -0.14 0.05 -0.00 -0.04 2.03 1.90 1u3nA12 PRO 126 HD2 -0.14 0.14 0.17 -0.04 3.68 3.80 1u3nA12 PRO 126 HD3 -0.16 0.25 -0.04 -0.04 3.65 3.66 1u3nA12 ASN 127 H -0.01 0.16 0.08 -0.55 8.53 8.22 1u3nA12 ASN 127 HA -0.02 0.15 0.57 -0.75 4.76 4.70 1u3nA12 ASN 127 HB2 -0.01 -0.00 0.21 -0.04 2.88 3.04 1u3nA12 ASN 127 HB3 -0.01 0.01 0.21 -0.04 2.79 2.96 1u3nA12 ASN 127 HD21 -0.01 -0.00 0.06 -0.04 7.03 7.04 1u3nA12 ASN 127 HD22 -0.01 0.02 0.02 -0.04 7.74 7.74 1u3nA12 LEU 128 H -0.03 0.53 -0.33 -0.55 8.37 8.00 1u3nA12 LEU 128 HA -0.02 0.18 0.67 -0.75 4.35 4.43 1u3nA12 LEU 128 HB2 -0.04 0.06 0.03 -0.04 1.64 1.65 1u3nA12 LEU 128 HB3 -0.03 -0.06 0.04 -0.04 1.64 1.55 1u3nA12 LEU 128 HG -0.01 -0.11 -0.77 -0.04 1.64 0.71 1u3nA12 LEU 128 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 1u3nA12 LEU 128 HD23 -0.01 0.06 -0.01 -0.04 0.89 0.89 1u3nA12 GLU 129 H -0.02 0.26 -0.13 -0.55 8.60 8.16 1u3nA12 GLU 129 HA -0.02 -0.02 0.98 -0.75 4.29 4.47 1u3nA12 GLU 129 HB2 -0.01 0.35 0.25 -0.04 2.09 2.64 1u3nA12 GLU 129 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.95 1u3nA12 GLU 129 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 1u3nA12 GLU 129 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37 1u3nA12 VAL 130 H -0.01 0.16 -0.17 -0.55 8.24 7.66 1u3nA12 VAL 130 HA -0.01 -0.11 0.29 -0.75 4.13 3.54 1u3nA12 VAL 130 HB -0.00 0.11 0.17 -0.04 2.12 2.35 1u3nA12 VAL 130 HG13 -0.01 -0.00 0.05 -0.04 0.97 0.97 1u3nA12 VAL 130 HG23 -0.01 0.11 -0.17 -0.04 0.95 0.85 1u3nA12 GLY 131 H -0.01 0.10 0.12 -0.55 8.43 8.10 1u3nA12 GLY 131 HA2 -0.01 0.04 0.41 -0.51 4.01 3.95 1u3nA12 GLY 131 HA3 -0.01 0.17 0.48 -0.51 4.01 4.15 1u3nA12 ALA 132 H -0.01 0.53 -0.25 -0.55 8.40 8.14 1u3nA12 ALA 132 HA -0.00 0.18 0.55 -0.75 4.34 4.31 1u3nA12 ALA 132 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 1u3nA12 ASP 133 H -0.01 -0.14 -0.03 -0.55 8.40 7.68 1u3nA12 ASP 133 HA -0.01 0.06 0.04 -0.75 4.63 3.96 1u3nA12 ASP 133 HB2 -0.00 -0.04 -0.35 -0.04 2.71 2.27 1u3nA12 ASP 133 HB3 -0.01 0.05 0.14 -0.04 2.70 2.83 1u3nA12 GLY 134 H -0.01 -0.11 -0.02 -0.55 8.43 7.74 1u3nA12 GLY 134 HA2 -0.02 -0.11 0.26 -0.51 4.01 3.63 1u3nA12 GLY 134 HA3 -0.03 0.23 0.28 -0.51 4.01 3.99 1u3nA12 LYS 135 H -0.00 -0.16 -0.58 -0.55 8.42 7.12 1u3nA12 LYS 135 HA 0.02 0.19 0.69 -0.75 4.32 4.47 1u3nA12 LYS 135 HB2 0.01 -0.14 0.04 -0.04 1.87 1.75 1u3nA12 LYS 135 HB3 0.04 0.02 0.04 -0.04 1.79 1.85 1u3nA12 LYS 135 HG2 0.00 0.29 -0.08 -0.04 1.46 1.64 1u3nA12 LYS 135 HG3 0.00 -0.08 -0.07 -0.04 1.46 1.27 1u3nA12 LYS 135 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.58 1u3nA12 LYS 135 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.63 1u3nA12 LYS 135 HE2 0.02 0.04 -0.09 -0.04 2.99 2.92 1u3nA12 LYS 135 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 1u3nA12 VAL 136 H 0.01 0.14 0.34 -0.55 8.24 8.18 1u3nA12 VAL 136 HA 0.00 0.15 0.72 -0.75 4.13 4.24 1u3nA12 VAL 136 HB -0.02 -0.05 0.09 -0.04 2.12 2.10 1u3nA12 VAL 136 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 1u3nA12 VAL 136 HG23 -0.01 0.08 -0.02 -0.04 0.95 0.96 1u3nA12 ASP 137 H -0.01 0.13 0.04 -0.55 8.40 8.01 1u3nA12 ASP 137 HA -0.01 0.15 0.58 -0.75 4.63 4.60 1u3nA12 ASP 137 HB2 -0.20 0.01 -0.01 -0.04 2.71 2.48 1u3nA12 ASP 137 HB3 -0.05 0.16 -0.31 -0.04 2.70 2.46 1u3nA12 VAL 138 H -0.02 0.18 0.07 -0.55 8.24 7.92 1u3nA12 VAL 138 HA -0.03 0.17 0.96 -0.75 4.13 4.47 1u3nA12 VAL 138 HB -0.06 0.02 0.05 -0.04 2.12 2.09 1u3nA12 VAL 138 HG13 0.00 0.03 -0.11 -0.04 0.97 0.84 1u3nA12 VAL 138 HG23 -0.00 -0.01 0.09 -0.04 0.95 0.99 1u3nA12 ILE 139 H -0.03 0.22 -0.04 -0.55 8.25 7.85 1u3nA12 ILE 139 HA -0.02 0.05 0.35 -0.75 4.18 3.80 1u3nA12 ILE 139 HB -0.03 0.04 0.11 -0.04 1.89 1.97 1u3nA12 ILE 139 HG12 -0.06 -0.00 -0.15 -0.04 1.49 1.24 1u3nA12 ILE 139 HG13 -0.08 0.03 -0.09 -0.04 1.21 1.04 1u3nA12 ILE 139 HG23 -0.04 -0.04 -0.29 -0.04 0.93 0.52 1u3nA12 ILE 139 HD13 -0.14 -0.01 -0.45 -0.04 0.88 0.24 1u3nA12 MET 140 H -0.02 0.09 -0.01 -0.55 8.47 7.97 1u3nA12 MET 140 HA -0.01 0.14 0.68 -0.75 4.52 4.57 1u3nA12 MET 140 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.13 1u3nA12 MET 140 HB3 -0.01 0.10 -0.05 -0.04 2.03 2.03 1u3nA12 MET 140 HG2 -0.01 0.02 -0.04 -0.04 2.63 2.55 1u3nA12 MET 140 HG3 -0.01 -0.04 0.04 -0.04 2.56 2.50 1u3nA12 MET 140 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 1u3nA12 ASN 141 H -0.01 0.16 0.17 -0.55 8.53 8.31 1u3nA12 ASN 141 HA -0.00 -0.03 0.36 -0.75 4.76 4.33 1u3nA12 ASN 141 HB2 -0.00 0.03 0.17 -0.04 2.88 3.04 1u3nA12 ASN 141 HB3 -0.00 -0.02 0.18 -0.04 2.79 2.92 1u3nA12 ASN 141 HD21 0.00 -0.01 0.03 -0.04 7.03 7.01 1u3nA12 ASN 141 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 1u3nA12 ALA 142 H 0.00 -0.13 0.32 -0.55 8.40 8.04 1u3nA12 ALA 142 HA 0.00 0.26 0.92 -0.75 4.34 4.76 1u3nA12 ALA 142 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1u3nA12 PRO 143 HA 0.01 0.15 0.57 -0.51 4.44 4.66 1u3nA12 PRO 143 HB2 0.01 0.07 0.02 -0.04 2.28 2.34 1u3nA12 PRO 143 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1u3nA12 PRO 143 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 1u3nA12 PRO 143 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 1u3nA12 PRO 143 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 1u3nA12 PRO 143 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 1u3nA12 ASP 144 H 0.01 0.14 -0.08 -0.55 8.40 7.92 1u3nA12 ASP 144 HA 0.02 0.17 0.45 -0.75 4.63 4.51 1u3nA12 ASP 144 HB2 0.01 0.00 0.12 -0.04 2.71 2.80 1u3nA12 ASP 144 HB3 0.01 0.05 0.01 -0.04 2.70 2.73 1u3nA12 THR 145 H 0.02 0.18 -0.16 -0.55 8.28 7.77 1u3nA12 THR 145 HA 0.03 0.23 0.84 -0.75 4.39 4.74 1u3nA12 THR 145 HB 0.03 0.01 0.12 -0.04 4.32 4.44 1u3nA12 THR 145 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1u3nA12 SER 146 H 0.04 0.29 -0.61 -0.55 8.46 7.63 1u3nA12 SER 146 HA 0.06 -0.10 -0.22 -0.75 4.49 3.47 1u3nA12 SER 146 HB2 0.08 0.02 -0.19 -0.04 3.95 3.83 1u3nA12 SER 146 HB3 0.09 0.16 0.31 -0.04 3.93 4.45 1u3nA12 LEU 147 H 0.11 0.06 0.13 -0.55 8.37 8.12 1u3nA12 LEU 147 HA 0.07 0.00 0.44 -0.75 4.35 4.11 1u3nA12 LEU 147 HB2 0.04 0.13 0.26 -0.04 1.64 2.03 1u3nA12 LEU 147 HB3 0.05 -0.08 0.22 -0.04 1.64 1.80 1u3nA12 LEU 147 HG 0.13 -0.10 0.05 -0.04 1.64 1.68 1u3nA12 LEU 147 HD13 0.05 0.04 0.01 -0.04 0.93 0.99 1u3nA12 LEU 147 HD23 0.04 -0.02 0.11 -0.04 0.89 0.98 1u3nA12 LYS 148 H 0.04 -0.08 -0.10 -0.55 8.42 7.72 1u3nA12 LYS 148 HA 0.02 0.30 0.65 -0.75 4.32 4.53 1u3nA12 LYS 148 HB2 0.03 0.26 -0.31 -0.04 1.87 1.81 1u3nA12 LYS 148 HB3 0.02 -0.39 0.05 -0.04 1.79 1.43 1u3nA12 LYS 148 HG2 0.01 0.08 0.07 -0.04 1.46 1.58 1u3nA12 LYS 148 HG3 0.01 -0.16 0.06 -0.04 1.46 1.33 1u3nA12 LYS 148 HD2 0.02 0.49 0.15 -0.04 1.69 2.31 1u3nA12 LYS 148 HD3 0.01 -0.02 -0.26 -0.04 1.68 1.37 1u3nA12 LYS 148 HE2 0.01 -0.11 -0.09 -0.04 2.99 2.76 1u3nA12 LYS 148 HE3 0.01 0.01 -0.09 -0.04 2.99 2.88 1u3nA12 LYS 149 H 0.01 0.12 -0.02 -0.55 8.42 7.98 1u3nA12 LYS 149 HA 0.01 0.28 0.93 -0.75 4.32 4.79 1u3nA12 LYS 149 HB2 0.01 0.03 0.12 -0.04 1.87 1.98 1u3nA12 LYS 149 HB3 0.00 0.01 0.15 -0.04 1.79 1.91 1u3nA12 LYS 149 HG2 0.00 0.03 -0.35 -0.04 1.46 1.10 1u3nA12 LYS 149 HG3 0.00 0.03 -0.05 -0.04 1.46 1.41 1u3nA12 LYS 149 HD2 0.00 -0.05 0.05 -0.04 1.69 1.66 1u3nA12 LYS 149 HD3 0.00 0.11 0.02 -0.04 1.68 1.77 1u3nA12 LYS 149 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1u3nA12 LYS 149 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1u3nA12 GLY 150 H 0.01 0.20 0.09 -0.55 8.43 8.18 1u3nA12 GLY 150 HA2 0.01 0.12 0.39 -0.51 4.01 4.01 1u3nA12 GLY 150 HA3 0.00 0.07 0.41 -0.51 4.01 3.98 1u3nA12 SER 151 H 0.01 0.84 0.08 -0.55 8.46 8.85 1u3nA12 SER 151 HA 0.01 0.06 0.31 -0.75 4.49 4.12 1u3nA12 SER 151 HB2 0.01 -0.03 -0.50 -0.04 3.95 3.39 1u3nA12 SER 151 HB3 0.01 0.03 -0.08 -0.04 3.93 3.85 1u3nA12 LYS 152 H 0.02 -0.02 -0.21 -0.55 8.42 7.65 1u3nA12 LYS 152 HA 0.03 0.06 -0.00 -0.75 4.32 3.65 1u3nA12 LYS 152 HB2 0.05 -0.14 0.09 -0.04 1.87 1.82 1u3nA12 LYS 152 HB3 0.03 0.22 -0.21 -0.04 1.79 1.79 1u3nA12 LYS 152 HG2 0.02 0.02 -0.82 -0.04 1.46 0.64 1u3nA12 LYS 152 HG3 0.03 -0.03 -0.21 -0.04 1.46 1.20 1u3nA12 LYS 152 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.59 1u3nA12 LYS 152 HD3 0.03 0.04 -0.06 -0.04 1.68 1.65 1u3nA12 LYS 152 HE2 0.01 0.08 -0.10 -0.04 2.99 2.95 1u3nA12 LYS 152 HE3 0.01 0.01 -0.12 -0.04 2.99 2.86 1u3nA12 LEU 153 H 0.05 0.13 0.08 -0.55 8.37 8.09 1u3nA12 LEU 153 HA 0.04 0.10 0.49 -0.75 4.35 4.22 1u3nA12 LEU 153 HB2 0.01 0.04 0.11 -0.04 1.64 1.76 1u3nA12 LEU 153 HB3 0.07 -0.12 0.16 -0.04 1.64 1.71 1u3nA12 LEU 153 HG 0.05 -0.00 0.10 -0.04 1.64 1.74 1u3nA12 LEU 153 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.89 1u3nA12 LEU 153 HD23 0.07 0.02 0.08 -0.04 0.89 1.02 1u3nA12 ASN 154 H 0.02 0.87 -0.28 -0.55 8.53 8.60 1u3nA12 ASN 154 HA 0.00 0.05 0.47 -0.75 4.76 4.52 1u3nA12 ASN 154 HB2 0.00 -0.04 0.17 -0.04 2.88 2.96 1u3nA12 ASN 154 HB3 0.01 0.03 0.13 -0.04 2.79 2.92 1u3nA12 ASN 154 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 1u3nA12 ASN 154 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 1u3nA12 ILE 155 H 0.01 -0.05 -0.77 -0.55 8.25 6.89 1u3nA12 ILE 155 HA -0.00 0.22 0.49 -0.75 4.18 4.13 1u3nA12 ILE 155 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 1u3nA12 ILE 155 HG12 0.03 -0.08 -0.15 -0.04 1.49 1.25 1u3nA12 ILE 155 HG13 0.02 0.02 -0.33 -0.04 1.21 0.88 1u3nA12 ILE 155 HG23 0.01 0.00 -0.06 -0.04 0.93 0.85 1u3nA12 ILE 155 HD13 0.05 -0.01 -0.15 -0.04 0.88 0.73 1u3nA12 LEU 156 H -0.01 0.15 -0.98 -0.55 8.37 6.98 1u3nA12 LEU 156 HA -0.02 0.10 0.55 -0.75 4.35 4.23 1u3nA12 LEU 156 HB2 -0.03 -0.09 -0.19 -0.04 1.64 1.30 1u3nA12 LEU 156 HB3 -0.02 0.04 -0.05 -0.04 1.64 1.57 1u3nA12 LEU 156 HG -0.01 -0.11 -0.10 -0.04 1.64 1.38 1u3nA12 LEU 156 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 1u3nA12 LEU 156 HD23 -0.02 0.04 -0.26 -0.04 0.89 0.61 1u3nA12 ASP 157 H -0.02 0.32 0.27 -0.55 8.40 8.42 1u3nA12 ASP 157 HA -0.04 0.22 0.56 -0.75 4.63 4.62 1u3nA12 ASP 157 HB2 -0.05 0.07 0.16 -0.04 2.71 2.84 1u3nA12 ASP 157 HB3 -0.04 -0.17 0.28 -0.04 2.70 2.72 1u3nA12 GLU 158 H -0.03 0.06 0.11 -0.55 8.60 8.20 1u3nA12 GLU 158 HA -0.03 0.13 0.39 -0.75 4.29 4.04 1u3nA12 GLU 158 HB2 -0.02 -0.19 0.17 -0.04 2.09 2.00 1u3nA12 GLU 158 HB3 -0.02 0.07 0.00 -0.04 1.99 2.00 1u3nA12 GLU 158 HG2 -0.02 0.02 0.03 -0.04 2.34 2.32 1u3nA12 GLU 158 HG3 -0.04 0.02 0.07 -0.04 2.34 2.35 1u3nA12 ASP 159 H -0.03 -0.08 -0.02 -0.55 8.40 7.72 1u3nA12 ASP 159 HA -0.03 0.31 0.58 -0.75 4.63 4.73 1u3nA12 ASP 159 HB2 -0.03 -0.08 -0.05 -0.04 2.71 2.51 1u3nA12 ASP 159 HB3 -0.04 0.02 0.18 -0.04 2.70 2.82 1u3nA12 GLY 160 H -0.03 0.10 -0.09 -0.55 8.43 7.86 1u3nA12 GLY 160 HA2 -0.04 0.10 0.21 -0.51 4.01 3.77 1u3nA12 GLY 160 HA3 -0.05 0.11 0.74 -0.51 4.01 4.29 1u3nA12 SER 161 H -0.06 0.05 0.14 -0.55 8.46 8.05 1u3nA12 SER 161 HA 0.00 0.02 0.53 -0.75 4.49 4.28 1u3nA12 SER 161 HB2 0.06 -0.00 -0.31 -0.04 3.95 3.66 1u3nA12 SER 161 HB3 0.02 0.17 0.29 -0.04 3.93 4.37 1u3nA12 ALA 162 H 0.01 0.50 0.34 -0.55 8.40 8.71 1u3nA12 ALA 162 HA -0.17 0.15 0.58 -0.75 4.34 4.15 1u3nA12 ALA 162 HB3 -0.27 -0.03 -0.11 -0.04 1.41 0.96 1u3nA12 PHE 163 H -1.10 0.18 0.09 -0.55 8.34 6.97 1u3nA12 PHE 163 HA 0.03 0.27 0.88 -0.75 4.62 5.04 1u3nA12 PHE 163 HB2 0.05 0.21 -0.32 -0.04 3.15 3.05 1u3nA12 PHE 163 HB3 0.11 -0.10 -0.50 -0.04 3.06 2.52 1u3nA12 PHE 163 HD2 0.06 -0.01 -0.12 -0.04 7.28 7.16 1u3nA12 PHE 163 HE2 0.07 0.01 -0.06 -0.04 7.38 7.36 1u3nA12 PHE 163 HZ 0.08 0.01 -0.06 -0.04 7.32 7.32 1u3nA12 ILE 164 H -0.27 0.24 0.10 -0.55 8.25 7.78 1u3nA12 ILE 164 HA -0.17 0.11 0.96 -0.75 4.18 4.32 1u3nA12 ILE 164 HB -0.32 -0.07 0.02 -0.04 1.89 1.48 1u3nA12 ILE 164 HG12 -0.38 0.08 -0.22 -0.04 1.49 0.93 1u3nA12 ILE 164 HG13 -0.54 -0.08 -0.02 -0.04 1.21 0.54 1u3nA12 ILE 164 HG23 -1.00 0.05 0.13 -0.04 0.93 0.07 1u3nA12 ILE 164 HD13 -1.42 -0.01 -0.38 -0.04 0.88 -0.97 1u3nA12 ILE 165 H -0.03 0.39 0.30 -0.55 8.25 8.37 1u3nA12 ILE 165 HA 0.05 0.16 0.77 -0.75 4.18 4.40 1u3nA12 ILE 165 HB 0.05 0.25 0.30 -0.04 1.89 2.45 1u3nA12 ILE 165 HG12 0.04 -0.04 0.00 -0.04 1.49 1.45 1u3nA12 ILE 165 HG13 0.10 0.16 -0.21 -0.04 1.21 1.22 1u3nA12 ILE 165 HG23 0.04 -0.05 0.01 -0.04 0.93 0.89 1u3nA12 ILE 165 HD13 0.26 -0.01 -0.05 -0.04 0.88 1.04 1u3nA12 HIS 166 H 0.20 0.41 0.26 -0.55 8.41 8.74 1u3nA12 HIS 166 HA -0.00 0.01 0.37 -0.75 4.63 4.26 1u3nA12 HIS 166 HB2 -0.02 0.25 -0.26 -0.04 3.26 3.19 1u3nA12 HIS 166 HB3 -0.06 0.07 -0.41 -0.04 3.20 2.76 1u3nA12 HIS 166 HD2 0.06 0.02 -0.28 -0.04 6.97 6.72 1u3nA12 HIS 166 HE1 0.01 0.04 -0.04 -0.04 7.75 7.72 1u3nA12 GLU 167 H -0.14 0.23 0.03 -0.55 8.60 8.17 1u3nA12 GLU 167 HA -0.19 -0.02 0.34 -0.75 4.29 3.67 1u3nA12 GLU 167 HB2 -0.06 0.06 -0.44 -0.04 2.09 1.61 1u3nA12 GLU 167 HB3 0.02 0.04 0.19 -0.04 1.99 2.21 1u3nA12 GLU 167 HG2 -0.12 0.02 0.12 -0.04 2.34 2.32 1u3nA12 GLU 167 HG3 -0.31 -0.05 -0.01 -0.04 2.34 1.92 1u3nA12 GLN 168 H 0.02 -0.13 -0.48 -0.55 8.47 7.33 1u3nA12 GLN 168 HA 0.01 0.26 0.54 -0.75 4.36 4.42 1u3nA12 GLN 168 HB2 0.02 -0.14 0.20 -0.04 2.15 2.19 1u3nA12 GLN 168 HB3 0.03 0.30 0.13 -0.04 2.02 2.44 1u3nA12 GLN 168 HG2 0.02 -0.05 -0.10 -0.04 2.40 2.23 1u3nA12 GLN 168 HG3 0.02 -0.11 -0.05 -0.04 2.39 2.20 1u3nA12 GLN 168 HE21 0.02 -0.12 -0.05 -0.04 6.97 6.78 1u3nA12 GLN 168 HE22 0.03 0.08 -0.10 -0.04 7.69 7.65 1u3nA12 ALA 169 H 0.01 0.19 0.10 -0.55 8.40 8.15 1u3nA12 ALA 169 HA 0.00 0.20 0.47 -0.75 4.34 4.25 1u3nA12 ALA 169 HB3 0.03 0.08 0.00 -0.04 1.41 1.49 1u3nA12 ASP 170 H 0.01 -0.09 -0.20 -0.55 8.40 7.58 1u3nA12 ASP 170 HA 0.01 -0.13 0.16 -0.75 4.63 3.91 1u3nA12 ASP 170 HB2 0.00 0.26 -0.18 -0.04 2.71 2.75 1u3nA12 ASP 170 HB3 0.01 0.05 0.04 -0.04 2.70 2.75 1u3nA12 ASP 171 H 0.01 0.31 0.32 -0.55 8.40 8.49 1u3nA12 ASP 171 HA 0.06 0.29 0.68 -0.75 4.63 4.91 1u3nA12 ASP 171 HB2 0.02 0.02 -0.16 -0.04 2.71 2.55 1u3nA12 ASP 171 HB3 0.02 -0.09 -0.06 -0.04 2.70 2.53 1u3nA12 TYR 172 H 0.18 0.20 0.05 -0.55 8.29 8.16 1u3nA12 TYR 172 HA 0.00 0.13 0.55 -0.75 4.56 4.49 1u3nA12 TYR 172 HB2 -0.00 0.02 0.15 -0.04 3.06 3.19 1u3nA12 TYR 172 HB3 -0.00 0.02 0.26 -0.04 2.98 3.22 1u3nA12 TYR 172 HD2 0.00 0.00 0.04 -0.04 7.15 7.15 1u3nA12 TYR 172 HE2 0.00 0.00 0.01 -0.04 6.85 6.82 1u3nA12 LEU 173 H -0.02 0.60 -0.16 -0.55 8.37 8.25 1u3nA12 LEU 173 HA 0.02 0.10 0.59 -0.75 4.35 4.30 1u3nA12 LEU 173 HB2 0.03 0.05 0.09 -0.04 1.64 1.76 1u3nA12 LEU 173 HB3 0.05 0.04 -0.36 -0.04 1.64 1.33 1u3nA12 LEU 173 HG 0.01 0.09 0.01 -0.04 1.64 1.71 1u3nA12 LEU 173 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 1u3nA12 LEU 173 HD23 0.01 -0.06 -0.26 -0.04 0.89 0.54 1u3nA12 THR 174 H -0.11 0.19 0.06 -0.55 8.28 7.88 1u3nA12 THR 174 HA -0.04 0.05 0.52 -0.75 4.39 4.17 1u3nA12 THR 174 HB -0.09 0.14 0.19 -0.04 4.32 4.51 1u3nA12 THR 174 HG23 -0.11 -0.01 -0.08 -0.04 1.22 0.98 1u3nA12 ASN 175 H -0.03 -0.01 -0.41 -0.55 8.53 7.53 1u3nA12 ASN 175 HA -0.02 0.15 0.55 -0.75 4.76 4.69 1u3nA12 ASN 175 HB2 -0.01 -0.05 0.07 -0.04 2.88 2.85 1u3nA12 ASN 175 HB3 0.00 0.06 -0.05 -0.04 2.79 2.76 1u3nA12 ASN 175 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.92 1u3nA12 ASN 175 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 1u3nA12 PRO 176 HA 0.00 0.11 0.43 -0.51 4.44 4.48 1u3nA12 PRO 176 HB2 0.01 0.08 0.15 -0.04 2.28 2.47 1u3nA12 PRO 176 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 1u3nA12 PRO 176 HG2 0.01 0.08 0.02 -0.04 2.03 2.09 1u3nA12 PRO 176 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 1u3nA12 PRO 176 HD2 -0.00 -0.04 -0.39 -0.04 3.68 3.21 1u3nA12 PRO 176 HD3 0.01 0.06 0.07 -0.04 3.65 3.75 1u3nA12 SER 177 H -0.01 0.64 -0.50 -0.55 8.46 8.06 1u3nA12 SER 177 HA -0.01 0.04 0.24 -0.75 4.49 4.00 1u3nA12 SER 177 HB2 -0.00 0.03 -0.19 -0.04 3.95 3.74 1u3nA12 SER 177 HB3 -0.00 0.01 0.16 -0.04 3.93 4.06 1u3nA12 GLY 178 H -0.01 0.02 -0.24 -0.55 8.43 7.65 1u3nA12 GLY 178 HA2 -0.00 0.16 0.72 -0.51 4.01 4.39 1u3nA12 GLY 178 HA3 -0.01 0.12 0.26 -0.51 4.01 3.88 1u3nA12 ASN 179 H -0.01 0.09 -0.05 -0.55 8.53 8.01 1u3nA12 ASN 179 HA -0.01 0.37 0.85 -0.75 4.76 5.22 1u3nA12 ASN 179 HB2 -0.00 -0.07 0.11 -0.04 2.88 2.87 1u3nA12 ASN 179 HB3 0.00 -0.02 0.16 -0.04 2.79 2.89 1u3nA12 ASN 179 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.91 1u3nA12 ASN 179 HD22 0.00 -0.29 -0.08 -0.04 7.74 7.33 1u3nA12 SER 180 H -0.01 -0.05 0.04 -0.55 8.46 7.90 1u3nA12 SER 180 HA -0.02 0.04 0.09 -0.75 4.49 3.85 1u3nA12 SER 180 HB2 -0.04 -0.02 -0.21 -0.04 3.95 3.64 1u3nA12 SER 180 HB3 -0.06 0.02 0.49 -0.04 3.93 4.33 1u3nA12 GLY 181 H -0.02 -0.05 -0.02 -0.55 8.43 7.79 1u3nA12 GLY 181 HA2 -0.08 -0.13 0.34 -0.51 4.01 3.63 1u3nA12 GLY 181 HA3 -0.04 0.22 0.58 -0.51 4.01 4.26 1u3nA12 ALA 182 H -0.19 0.03 0.11 -0.55 8.40 7.80 1u3nA12 ALA 182 HA -0.03 -0.02 0.37 -0.75 4.34 3.91 1u3nA12 ALA 182 HB3 0.01 0.06 -0.03 -0.04 1.41 1.42 1u3nA12 ARG 183 H 0.23 0.09 0.10 -0.55 8.46 8.33 1u3nA12 ARG 183 HA 0.19 -0.07 0.26 -0.75 4.34 3.96 1u3nA12 ARG 183 HB2 -0.02 0.04 -0.06 -0.04 1.90 1.82 1u3nA12 ARG 183 HB3 0.02 -0.06 0.07 -0.04 1.80 1.79 1u3nA12 ARG 183 HG2 0.05 -0.05 0.05 -0.04 1.67 1.67 1u3nA12 ARG 183 HG3 0.02 0.11 -0.14 -0.04 1.67 1.61 1u3nA12 ARG 183 HD2 0.02 -0.08 -0.01 -0.04 3.22 3.11 1u3nA12 ARG 183 HD3 0.02 0.04 -0.02 -0.04 3.22 3.22 1u3nA12 ILE 184 H 0.05 0.10 0.16 -0.55 8.25 8.01 1u3nA12 ILE 184 HA 0.02 0.23 0.89 -0.75 4.18 4.57 1u3nA12 ILE 184 HB 0.02 -0.15 0.08 -0.04 1.89 1.80 1u3nA12 ILE 184 HG12 0.05 -0.14 0.03 -0.04 1.49 1.39 1u3nA12 ILE 184 HG13 0.10 0.08 0.33 -0.04 1.21 1.68 1u3nA12 ILE 184 HG23 0.02 0.06 -0.05 -0.04 0.93 0.92 1u3nA12 ILE 184 HD13 0.04 0.05 -0.08 -0.04 0.88 0.84 1u3nA12 VAL 185 H 0.02 0.39 0.25 -0.55 8.24 8.35 1u3nA12 VAL 185 HA -0.00 0.36 1.06 -0.75 4.13 4.79 1u3nA12 VAL 185 HB 0.01 -0.15 -0.27 -0.04 2.12 1.67 1u3nA12 VAL 185 HG13 0.01 -0.05 -0.71 -0.04 0.97 0.17 1u3nA12 VAL 185 HG23 0.03 0.02 0.07 -0.04 0.95 1.03 1u3nA12 CYS 186 H -0.03 0.44 0.19 -0.55 8.50 8.55 1u3nA12 CYS 186 HA -0.04 0.04 0.84 -0.75 4.58 4.66 1u3nA12 CYS 186 HB2 -0.13 0.04 -0.12 -0.04 2.97 2.72 1u3nA12 CYS 186 HB3 -0.15 -0.14 0.04 -0.04 2.97 2.69 1u3nA12 GLY 187 H -0.13 0.01 0.10 -0.55 8.43 7.87 1u3nA12 GLY 187 HA2 -0.09 0.27 0.95 -0.51 4.01 4.62 1u3nA12 GLY 187 HA3 -0.13 -0.25 0.39 -0.51 4.01 3.50 1u3nA12 ALA 188 H -0.22 -0.15 0.00 -0.55 8.40 7.48 1u3nA12 ALA 188 HA -0.14 -0.24 0.23 -0.75 4.34 3.44 1u3nA12 ALA 188 HB3 -0.07 0.03 -0.17 -0.04 1.41 1.16 1u3nA12 LEU 189 H -0.07 -0.12 0.00 -0.55 8.37 7.64 1u3nA12 LEU 189 HA -0.06 -0.20 0.35 -0.75 4.35 3.69 1u3nA12 LEU 189 HB2 0.01 0.20 -0.25 -0.04 1.64 1.55 1u3nA12 LEU 189 HB3 -0.01 0.12 0.21 -0.04 1.64 1.92 1u3nA12 LEU 189 HG -0.03 -0.12 -0.02 -0.04 1.64 1.43 1u3nA12 LEU 189 HD13 -0.02 0.02 0.00 -0.04 0.93 0.89 1u3nA12 LEU 189 HD23 -0.04 -0.04 -0.05 -0.04 0.89 0.71 1u3nA12 LEU 190 H -0.11 -0.18 0.02 -0.55 8.37 7.56 1u3nA12 LEU 190 HA -0.13 0.04 0.19 -0.75 4.35 3.70 1u3nA12 LEU 190 HB2 -0.59 -0.15 0.21 -0.04 1.64 1.07 1u3nA12 LEU 190 HB3 -0.17 0.31 0.22 -0.04 1.64 1.96 1u3nA12 LEU 190 HG -0.14 -0.14 0.06 -0.04 1.64 1.39 1u3nA12 LEU 190 HD13 -0.32 -0.00 -0.37 -0.04 0.93 0.20 1u3nA12 LEU 190 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.72 1u3nA12 GLY 191 H -0.80 0.11 0.17 -0.55 8.43 7.36 1u3nA12 GLY 191 HA2 -0.08 0.33 0.96 -0.51 4.01 4.71 1u3nA12 GLY 191 HA3 0.01 0.03 0.43 -0.51 4.01 3.97 1u3nA12 ASN 192 H -0.09 0.50 0.14 -0.55 8.53 8.54 1u3nA12 ASN 192 HA 0.04 0.08 0.33 -0.75 4.76 4.45 1u3nA12 ASN 192 HB2 -0.06 0.05 -0.37 -0.04 2.88 2.46 1u3nA12 ASN 192 HB3 -0.04 0.00 -0.17 -0.04 2.79 2.55 1u3nA12 ASN 192 HD21 0.19 0.24 0.25 -0.04 7.03 7.67 1u3nA12 ASN 192 HD22 0.14 -0.02 0.07 -0.04 7.74 7.88 1u3nA12 ASN 193 H 0.02 0.14 -0.04 -0.55 8.53 8.11 1u3nA12 ASN 193 HA -0.02 0.17 0.59 -0.75 4.76 4.74 1u3nA12 ASN 193 HB2 -0.02 0.06 -0.21 -0.04 2.88 2.67 1u3nA12 ASN 193 HB3 0.00 -0.04 0.13 -0.04 2.79 2.84 1u3nA12 ASN 193 HD21 -0.01 -0.06 -0.34 -0.04 7.03 6.59 1u3nA12 ASN 193 HD22 -0.01 -0.01 -0.14 -0.04 7.74 7.53 1u3nA12 GLU 194 H -0.01 0.18 0.04 -0.55 8.60 8.26 1u3nA12 GLU 194 HA 0.00 0.19 0.93 -0.75 4.29 4.66 1u3nA12 GLU 194 HB2 -0.00 -0.07 -0.00 -0.04 2.09 1.97 1u3nA12 GLU 194 HB3 -0.00 0.13 -0.11 -0.04 1.99 1.97 1u3nA12 GLU 194 HG2 0.01 -0.01 0.11 -0.04 2.34 2.41 1u3nA12 GLU 194 HG3 0.01 -0.06 -0.05 -0.04 2.34 2.20 1u3nA12 LYS 195 H -0.00 0.12 0.15 -0.55 8.42 8.14 1u3nA12 LYS 195 HA -0.01 0.18 0.76 -0.75 4.32 4.50 1u3nA12 LYS 195 HB2 -0.00 0.03 0.03 -0.04 1.87 1.89 1u3nA12 LYS 195 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.84 1u3nA12 LYS 195 HG2 -0.01 0.05 -0.20 -0.04 1.46 1.26 1u3nA12 LYS 195 HG3 -0.01 0.00 0.05 -0.04 1.46 1.46 1u3nA12 LYS 195 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 1u3nA12 LYS 195 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1u3nA12 LYS 195 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.85 1u3nA12 LYS 195 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 1u3nA12 GLN 196 H -0.01 0.16 0.07 -0.55 8.47 8.15 1u3nA12 GLN 196 HA -0.01 0.06 0.21 -0.75 4.36 3.86 1u3nA12 GLN 196 HB2 -0.01 -0.06 -0.42 -0.04 2.15 1.62 1u3nA12 GLN 196 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 1u3nA12 GLN 196 HG2 -0.01 0.03 0.05 -0.04 2.40 2.43 1u3nA12 GLN 196 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.30 1u3nA12 GLN 196 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 1u3nA12 GLN 196 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63