============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 18 0.840 7.112 -1.767 -4.615 -99.200 -91.000 PHE 29 1.000 1.892 -11.077 2.158 -99.200 -91.000 TYR 41 0.840 -7.639 3.179 5.152 -99.200 -91.000 TYR 42 0.840 -6.705 6.347 -2.263 -99.200 -91.000 TYR 45 0.840 -10.176 -8.446 0.387 -99.200 -91.000 TYR 64 0.840 4.021 8.162 5.390 -99.200 -91.000 TYR 67 0.840 0.665 0.451 6.756 -99.200 -91.000 PHE 68 1.000 1.461 -4.934 -0.007 -99.200 -91.000 PHE 69 1.000 -3.616 -5.613 6.115 -99.200 -91.000 TYR 78 0.840 6.838 -7.424 1.989 -99.200 -91.000 TYR 89 0.840 -2.477 20.595 1.871 -99.200 -91.000 TYR 91 0.840 1.911 25.635 -0.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3uA17 ASN 31 HA 0.00 -0.12 0.24 -0.75 4.76 4.13 2k3uA17 ASN 31 HB2 0.01 0.01 0.06 -0.04 2.88 2.91 2k3uA17 ASN 31 HB3 0.01 -0.01 -0.05 -0.04 2.79 2.69 2k3uA17 ASN 31 HD21 0.01 0.00 0.00 -0.04 7.03 7.00 2k3uA17 ASN 31 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 2k3uA17 SER 32 H 0.00 0.03 0.13 -0.55 8.46 8.08 2k3uA17 SER 32 HA 0.01 0.19 0.80 -0.75 4.49 4.73 2k3uA17 SER 32 HB2 0.00 0.03 -0.16 -0.04 3.95 3.79 2k3uA17 SER 32 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 2k3uA17 GLY 33 H 0.01 0.07 0.15 -0.55 8.43 8.11 2k3uA17 GLY 33 HA2 0.01 0.05 0.26 -0.51 4.01 3.82 2k3uA17 GLY 33 HA3 0.01 0.15 0.63 -0.51 4.01 4.29 2k3uA17 LEU 34 H 0.01 0.39 0.19 -0.55 8.37 8.41 2k3uA17 LEU 34 HA 0.00 0.09 0.39 -0.75 4.35 4.08 2k3uA17 LEU 34 HB2 0.01 0.02 -0.13 -0.04 1.64 1.49 2k3uA17 LEU 34 HB3 0.00 -0.07 -0.04 -0.04 1.64 1.50 2k3uA17 LEU 34 HG 0.01 0.06 -0.27 -0.04 1.64 1.39 2k3uA17 LEU 34 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2k3uA17 LEU 34 HD23 0.00 0.00 0.10 -0.04 0.89 0.96 2k3uA17 PRO 35 HA -0.00 0.16 0.65 -0.51 4.44 4.74 2k3uA17 PRO 35 HB2 -0.00 -0.09 0.17 -0.04 2.28 2.31 2k3uA17 PRO 35 HB3 -0.00 0.09 0.14 -0.04 2.02 2.21 2k3uA17 PRO 35 HG2 0.00 -0.07 0.15 -0.04 2.03 2.07 2k3uA17 PRO 35 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 2k3uA17 PRO 35 HD2 0.00 0.13 0.19 -0.04 3.68 3.96 2k3uA17 PRO 35 HD3 0.00 0.16 0.08 -0.04 3.65 3.86 2k3uA17 THR 36 H -0.01 0.11 0.06 -0.55 8.28 7.90 2k3uA17 THR 36 HA -0.02 -0.00 0.26 -0.75 4.39 3.87 2k3uA17 THR 36 HB -0.00 -0.05 -0.03 -0.04 4.32 4.20 2k3uA17 THR 36 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 2k3uA17 THR 37 H -0.02 -0.05 -0.35 -0.55 8.28 7.31 2k3uA17 THR 37 HA -0.06 0.38 0.81 -0.75 4.39 4.77 2k3uA17 THR 37 HB -0.02 -0.02 -0.12 -0.04 4.32 4.12 2k3uA17 THR 37 HG23 -0.01 0.12 -0.20 -0.04 1.22 1.09 2k3uA17 LEU 38 H -0.09 0.67 0.17 -0.55 8.37 8.58 2k3uA17 LEU 38 HA -0.11 -0.01 0.36 -0.75 4.35 3.84 2k3uA17 LEU 38 HB2 -0.10 0.11 0.16 -0.04 1.64 1.78 2k3uA17 LEU 38 HB3 -0.03 0.10 0.03 -0.04 1.64 1.70 2k3uA17 LEU 38 HG -0.24 -0.00 -0.04 -0.04 1.64 1.31 2k3uA17 LEU 38 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.91 2k3uA17 LEU 38 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.72 2k3uA17 GLY 39 H -0.02 0.30 -0.18 -0.55 8.43 7.98 2k3uA17 GLY 39 HA2 0.01 0.02 0.34 -0.51 4.01 3.86 2k3uA17 GLY 39 HA3 0.00 0.16 0.34 -0.51 4.01 4.00 2k3uA17 LYS 40 H -0.01 0.18 -0.13 -0.55 8.42 7.91 2k3uA17 LYS 40 HA 0.01 0.09 0.43 -0.75 4.32 4.09 2k3uA17 LYS 40 HB2 -0.01 -0.06 0.13 -0.04 1.87 1.89 2k3uA17 LYS 40 HB3 0.00 0.02 0.04 -0.04 1.79 1.81 2k3uA17 LYS 40 HG2 -0.00 0.03 0.04 -0.04 1.46 1.49 2k3uA17 LYS 40 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.47 2k3uA17 LYS 40 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 2k3uA17 LYS 40 HD3 0.00 0.00 0.00 -0.04 1.68 1.64 2k3uA17 LYS 40 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2k3uA17 LYS 40 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2k3uA17 LEU 41 H -0.01 0.50 -0.10 -0.55 8.37 8.21 2k3uA17 LEU 41 HA 0.03 0.03 0.49 -0.75 4.35 4.15 2k3uA17 LEU 41 HB2 -0.03 0.03 -0.01 -0.04 1.64 1.59 2k3uA17 LEU 41 HB3 -0.04 0.08 0.01 -0.04 1.64 1.66 2k3uA17 LEU 41 HG 0.02 -0.05 -0.10 -0.04 1.64 1.47 2k3uA17 LEU 41 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 2k3uA17 LEU 41 HD23 -0.05 0.01 -0.16 -0.04 0.89 0.64 2k3uA17 ASP 42 H 0.01 0.67 -0.17 -0.55 8.40 8.36 2k3uA17 ASP 42 HA 0.05 -0.05 0.33 -0.75 4.63 4.21 2k3uA17 ASP 42 HB2 0.02 -0.01 0.05 -0.04 2.71 2.73 2k3uA17 ASP 42 HB3 0.02 0.13 0.17 -0.04 2.70 2.99 2k3uA17 GLU 43 H 0.03 0.50 -0.20 -0.55 8.60 8.38 2k3uA17 GLU 43 HA 0.03 0.02 0.36 -0.75 4.29 3.94 2k3uA17 GLU 43 HB2 0.01 0.03 0.11 -0.04 2.09 2.21 2k3uA17 GLU 43 HB3 0.01 0.11 0.11 -0.04 1.99 2.18 2k3uA17 GLU 43 HG2 0.00 0.00 -0.11 -0.04 2.34 2.19 2k3uA17 GLU 43 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 2k3uA17 ARG 44 H 0.05 0.33 -0.31 -0.55 8.46 7.98 2k3uA17 ARG 44 HA -0.00 0.04 0.54 -0.75 4.34 4.16 2k3uA17 ARG 44 HB2 0.09 0.12 0.21 -0.04 1.90 2.28 2k3uA17 ARG 44 HB3 0.25 -0.02 0.02 -0.04 1.80 2.02 2k3uA17 ARG 44 HG2 -0.07 -0.01 0.03 -0.04 1.67 1.58 2k3uA17 ARG 44 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.64 2k3uA17 ARG 44 HD2 0.11 -0.01 0.00 -0.04 3.22 3.28 2k3uA17 ARG 44 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 2k3uA17 LEU 45 H 0.16 0.71 0.02 -0.55 8.37 8.71 2k3uA17 LEU 45 HA 0.41 -0.01 0.24 -0.75 4.35 4.23 2k3uA17 LEU 45 HB2 0.13 0.04 0.05 -0.04 1.64 1.81 2k3uA17 LEU 45 HB3 0.27 -0.04 -0.06 -0.04 1.64 1.77 2k3uA17 LEU 45 HG 0.11 0.12 -0.03 -0.04 1.64 1.80 2k3uA17 LEU 45 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 2k3uA17 LEU 45 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.73 2k3uA17 ARG 46 H 0.12 0.76 -0.05 -0.55 8.46 8.73 2k3uA17 ARG 46 HA 0.09 0.02 0.56 -0.75 4.34 4.26 2k3uA17 ARG 46 HB2 0.07 -0.01 0.07 -0.04 1.90 1.99 2k3uA17 ARG 46 HB3 0.09 -0.04 0.05 -0.04 1.80 1.86 2k3uA17 ARG 46 HG2 0.05 0.14 -0.02 -0.04 1.67 1.80 2k3uA17 ARG 46 HG3 0.04 0.00 -0.19 -0.04 1.67 1.48 2k3uA17 ARG 46 HD2 0.04 -0.04 -0.07 -0.04 3.22 3.10 2k3uA17 ARG 46 HD3 0.05 0.03 -0.06 -0.04 3.22 3.19 2k3uA17 ASN 47 H 0.06 0.32 -0.41 -0.55 8.53 7.95 2k3uA17 ASN 47 HA -0.02 0.01 0.71 -0.75 4.76 4.70 2k3uA17 ASN 47 HB2 -0.03 0.24 0.27 -0.04 2.88 3.30 2k3uA17 ASN 47 HB3 -0.09 -0.08 0.03 -0.04 2.79 2.61 2k3uA17 ASN 47 HD21 -0.01 0.47 0.09 -0.04 7.03 7.53 2k3uA17 ASN 47 HD22 -0.01 -0.11 0.01 -0.04 7.74 7.59 2k3uA17 TYR 48 H 0.17 0.55 -0.03 -0.55 8.29 8.43 2k3uA17 TYR 48 HA -0.05 0.02 0.20 -0.75 4.56 3.98 2k3uA17 TYR 48 HB2 -0.01 0.12 0.11 -0.04 3.06 3.25 2k3uA17 TYR 48 HB3 -0.06 -0.03 -0.09 -0.04 2.98 2.75 2k3uA17 TYR 48 HD2 0.02 0.01 -0.32 -0.04 7.15 6.82 2k3uA17 TYR 48 HE2 -0.00 -0.02 -0.08 -0.04 6.85 6.71 2k3uA17 LEU 49 H -0.15 0.35 -0.24 -0.55 8.37 7.78 2k3uA17 LEU 49 HA -0.57 0.01 0.43 -0.75 4.35 3.47 2k3uA17 LEU 49 HB2 -0.27 0.12 0.05 -0.04 1.64 1.50 2k3uA17 LEU 49 HB3 -0.45 -0.08 0.00 -0.04 1.64 1.07 2k3uA17 LEU 49 HG -0.99 0.07 -0.02 -0.04 1.64 0.66 2k3uA17 LEU 49 HD13 -0.44 0.01 -0.05 -0.04 0.93 0.42 2k3uA17 LEU 49 HD23 -1.80 -0.02 -0.08 -0.04 0.89 -1.05 2k3uA17 LYS 50 H -0.10 0.30 -0.24 -0.55 8.42 7.83 2k3uA17 LYS 50 HA -0.07 -0.03 0.45 -0.75 4.32 3.92 2k3uA17 LYS 50 HB2 -0.04 0.09 0.17 -0.04 1.87 2.05 2k3uA17 LYS 50 HB3 -0.03 -0.02 0.07 -0.04 1.79 1.76 2k3uA17 LYS 50 HG2 -0.03 -0.11 0.02 -0.04 1.46 1.31 2k3uA17 LYS 50 HG3 -0.04 0.13 0.11 -0.04 1.46 1.62 2k3uA17 LYS 50 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 2k3uA17 LYS 50 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.61 2k3uA17 LYS 50 HE2 -0.01 0.31 0.02 -0.04 2.99 3.27 2k3uA17 LYS 50 HE3 -0.02 -0.02 0.09 -0.04 2.99 2.99 2k3uA17 LYS 51 H -0.06 0.64 -0.03 -0.55 8.42 8.42 2k3uA17 LYS 51 HA -0.04 0.00 0.41 -0.75 4.32 3.93 2k3uA17 LYS 51 HB2 -0.08 0.07 -0.04 -0.04 1.87 1.77 2k3uA17 LYS 51 HB3 -0.07 -0.05 0.01 -0.04 1.79 1.64 2k3uA17 LYS 51 HG2 -0.07 -0.03 0.02 -0.04 1.46 1.34 2k3uA17 LYS 51 HG3 -0.07 0.01 0.00 -0.04 1.46 1.36 2k3uA17 LYS 51 HD2 -0.19 -0.02 -0.18 -0.04 1.69 1.25 2k3uA17 LYS 51 HD3 -0.17 -0.02 -0.05 -0.04 1.68 1.40 2k3uA17 LYS 51 HE2 -0.08 -0.00 -0.02 -0.04 2.99 2.84 2k3uA17 LYS 51 HE3 -0.14 -0.03 -0.03 -0.04 2.99 2.75 2k3uA17 GLY 52 H -0.07 0.14 -0.60 -0.55 8.43 7.35 2k3uA17 GLY 52 HA2 0.05 0.07 0.59 -0.51 4.01 4.21 2k3uA17 GLY 52 HA3 0.07 0.03 0.20 -0.51 4.01 3.81 2k3uA17 THR 53 H -0.19 0.62 0.21 -0.55 8.28 8.37 2k3uA17 THR 53 HA -0.06 0.07 0.59 -0.75 4.39 4.24 2k3uA17 THR 53 HB -0.10 -0.15 0.01 -0.04 4.32 4.03 2k3uA17 THR 53 HG23 -1.04 -0.01 -0.01 -0.04 1.22 0.12 2k3uA17 LYS 54 H 0.00 0.09 0.13 -0.55 8.42 8.08 2k3uA17 LYS 54 HA -0.01 0.18 0.48 -0.75 4.32 4.22 2k3uA17 LYS 54 HB2 0.01 -0.05 0.12 -0.04 1.87 1.90 2k3uA17 LYS 54 HB3 0.00 0.02 0.08 -0.04 1.79 1.85 2k3uA17 LYS 54 HG2 0.01 0.06 0.03 -0.04 1.46 1.52 2k3uA17 LYS 54 HG3 0.02 -0.01 0.08 -0.04 1.46 1.51 2k3uA17 LYS 54 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 2k3uA17 LYS 54 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 2k3uA17 LYS 54 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2k3uA17 LYS 54 HE3 0.03 0.02 0.03 -0.04 2.99 3.02 2k3uA17 ASN 55 H 0.01 0.05 -0.15 -0.55 8.53 7.89 2k3uA17 ASN 55 HA -0.00 0.15 0.58 -0.75 4.76 4.73 2k3uA17 ASN 55 HB2 0.00 -0.07 0.06 -0.04 2.88 2.83 2k3uA17 ASN 55 HB3 -0.00 0.15 -0.01 -0.04 2.79 2.89 2k3uA17 ASN 55 HD21 -0.02 -0.05 0.04 -0.04 7.03 6.96 2k3uA17 ASN 55 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2k3uA17 SER 56 H -0.01 0.34 -0.06 -0.55 8.46 8.18 2k3uA17 SER 56 HA 0.11 0.03 0.28 -0.75 4.49 4.15 2k3uA17 SER 56 HB2 -0.08 0.15 -0.26 -0.04 3.95 3.72 2k3uA17 SER 56 HB3 -0.01 0.02 -0.00 -0.04 3.93 3.91 2k3uA17 ALA 57 H 0.04 0.09 -0.34 -0.55 8.40 7.63 2k3uA17 ALA 57 HA 0.06 0.10 0.12 -0.75 4.34 3.87 2k3uA17 ALA 57 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2k3uA17 GLN 58 H 0.01 0.21 -0.41 -0.55 8.47 7.73 2k3uA17 GLN 58 HA -0.06 0.06 0.48 -0.75 4.36 4.08 2k3uA17 GLN 58 HB2 -0.22 -0.06 0.09 -0.04 2.15 1.91 2k3uA17 GLN 58 HB3 -0.11 0.00 0.08 -0.04 2.02 1.95 2k3uA17 GLN 58 HG2 -0.14 0.18 0.02 -0.04 2.40 2.42 2k3uA17 GLN 58 HG3 -1.01 -0.05 -0.17 -0.04 2.39 1.11 2k3uA17 GLN 58 HE21 -0.00 0.29 0.05 -0.04 6.97 7.27 2k3uA17 GLN 58 HE22 -0.04 -0.06 0.00 -0.04 7.69 7.55 2k3uA17 PHE 59 H 0.15 0.41 -0.13 -0.55 8.34 8.22 2k3uA17 PHE 59 HA 0.07 0.04 0.55 -0.75 4.62 4.53 2k3uA17 PHE 59 HB2 0.01 0.16 0.08 -0.04 3.15 3.36 2k3uA17 PHE 59 HB3 0.11 -0.04 0.03 -0.04 3.06 3.13 2k3uA17 PHE 59 HD2 0.01 0.09 -0.12 -0.04 7.28 7.22 2k3uA17 PHE 59 HE2 -0.08 -0.03 -0.18 -0.04 7.38 7.05 2k3uA17 PHE 59 HZ -0.07 0.03 -0.14 -0.04 7.32 7.09 2k3uA17 GLU 60 H 0.26 0.51 0.40 -0.55 8.60 9.23 2k3uA17 GLU 60 HA 0.18 0.18 0.85 -0.75 4.29 4.75 2k3uA17 GLU 60 HB2 0.24 -0.03 0.11 -0.04 2.09 2.37 2k3uA17 GLU 60 HB3 0.14 0.04 -0.11 -0.04 1.99 2.02 2k3uA17 GLU 60 HG2 0.14 0.12 -0.21 -0.04 2.34 2.34 2k3uA17 GLU 60 HG3 0.05 -0.01 -0.20 -0.04 2.34 2.15 2k3uA17 LYS 61 H 0.19 0.23 0.35 -0.55 8.42 8.64 2k3uA17 LYS 61 HA -0.05 0.09 0.90 -0.75 4.32 4.51 2k3uA17 LYS 61 HB2 -0.54 0.09 0.04 -0.04 1.87 1.42 2k3uA17 LYS 61 HB3 -1.21 0.00 -0.13 -0.04 1.79 0.42 2k3uA17 LYS 61 HG2 -0.32 -0.02 -0.09 -0.04 1.46 0.99 2k3uA17 LYS 61 HG3 -0.26 -0.01 -0.28 -0.04 1.46 0.86 2k3uA17 LYS 61 HD2 -0.52 0.03 -0.14 -0.04 1.69 1.02 2k3uA17 LYS 61 HD3 -1.16 -0.02 -0.11 -0.04 1.68 0.36 2k3uA17 LYS 61 HE2 -0.79 -0.02 -0.14 -0.04 2.99 2.00 2k3uA17 LYS 61 HE3 -0.34 0.01 -0.09 -0.04 2.99 2.52 2k3uA17 MET 62 H -0.09 0.60 0.40 -0.55 8.47 8.84 2k3uA17 MET 62 HA -0.09 0.23 1.01 -0.75 4.52 4.91 2k3uA17 MET 62 HB2 -0.96 0.06 0.11 -0.04 2.15 1.32 2k3uA17 MET 62 HB3 -0.22 -0.01 -0.11 -0.04 2.03 1.65 2k3uA17 MET 62 HG2 -0.03 0.10 0.03 -0.04 2.63 2.69 2k3uA17 MET 62 HG3 -0.14 -0.07 -0.18 -0.04 2.56 2.13 2k3uA17 MET 62 HE3 0.03 -0.01 -0.12 -0.04 2.10 1.95 2k3uA17 VAL 63 H -0.20 0.70 0.43 -0.55 8.24 8.63 2k3uA17 VAL 63 HA -0.15 0.26 0.95 -0.75 4.13 4.44 2k3uA17 VAL 63 HB -0.12 -0.00 -0.14 -0.04 2.12 1.81 2k3uA17 VAL 63 HG13 0.18 0.01 -0.06 -0.04 0.97 1.05 2k3uA17 VAL 63 HG23 -0.60 0.02 -0.09 -0.04 0.95 0.24 2k3uA17 ILE 64 H -0.13 0.71 0.40 -0.55 8.25 8.68 2k3uA17 ILE 64 HA -0.00 0.19 0.96 -0.75 4.18 4.57 2k3uA17 ILE 64 HB 0.11 -0.07 0.06 -0.04 1.89 1.94 2k3uA17 ILE 64 HG12 -0.08 0.03 -0.18 -0.04 1.49 1.23 2k3uA17 ILE 64 HG13 -0.12 -0.09 -0.46 -0.04 1.21 0.50 2k3uA17 ILE 64 HG23 0.03 0.00 -0.26 -0.04 0.93 0.67 2k3uA17 ILE 64 HD13 -0.03 -0.00 -0.20 -0.04 0.88 0.60 2k3uA17 LEU 65 H 0.12 0.78 0.33 -0.55 8.37 9.05 2k3uA17 LEU 65 HA 0.15 0.29 0.98 -0.75 4.35 5.02 2k3uA17 LEU 65 HB2 0.35 -0.05 0.12 -0.04 1.64 2.03 2k3uA17 LEU 65 HB3 0.22 0.05 0.06 -0.04 1.64 1.92 2k3uA17 LEU 65 HG 0.27 -0.05 -0.19 -0.04 1.64 1.63 2k3uA17 LEU 65 HD13 0.22 -0.01 -0.07 -0.04 0.93 1.03 2k3uA17 LEU 65 HD23 0.09 0.03 -0.07 -0.04 0.89 0.90 2k3uA17 THR 66 H 0.17 0.45 0.08 -0.55 8.28 8.44 2k3uA17 THR 66 HA 0.15 0.18 0.80 -0.75 4.39 4.76 2k3uA17 THR 66 HB 0.11 -0.08 -0.24 -0.04 4.32 4.07 2k3uA17 THR 66 HG23 0.14 -0.01 -0.28 -0.04 1.22 1.03 2k3uA17 GLU 67 H 0.06 0.27 0.12 -0.55 8.60 8.50 2k3uA17 GLU 67 HA -0.04 0.25 0.65 -0.75 4.29 4.39 2k3uA17 GLU 67 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 2k3uA17 GLU 67 HB3 -0.06 -0.02 0.22 -0.04 1.99 2.09 2k3uA17 GLU 67 HG2 -0.03 -0.03 0.11 -0.04 2.34 2.35 2k3uA17 GLU 67 HG3 0.02 0.06 0.23 -0.04 2.34 2.62 2k3uA17 ASN 68 H -0.00 0.06 0.12 -0.55 8.53 8.16 2k3uA17 ASN 68 HA 0.14 0.01 0.21 -0.75 4.76 4.36 2k3uA17 ASN 68 HB2 0.08 0.22 -0.18 -0.04 2.88 2.96 2k3uA17 ASN 68 HB3 0.16 0.04 0.13 -0.04 2.79 3.08 2k3uA17 ASN 68 HD21 0.02 0.59 0.05 -0.04 7.03 7.65 2k3uA17 ASN 68 HD22 -0.08 -0.08 0.07 -0.04 7.74 7.61 2k3uA17 LYS 69 H 0.04 0.21 -0.14 -0.55 8.42 7.98 2k3uA17 LYS 69 HA 0.03 0.11 0.33 -0.75 4.32 4.05 2k3uA17 LYS 69 HB2 0.03 0.08 -0.01 -0.04 1.87 1.93 2k3uA17 LYS 69 HB3 0.01 -0.05 0.15 -0.04 1.79 1.86 2k3uA17 LYS 69 HG2 0.03 0.10 0.06 -0.04 1.46 1.61 2k3uA17 LYS 69 HG3 0.07 -0.16 -0.44 -0.04 1.46 0.90 2k3uA17 LYS 69 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.60 2k3uA17 LYS 69 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 2k3uA17 LYS 69 HE2 0.03 0.10 0.08 -0.04 2.99 3.16 2k3uA17 LYS 69 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 2k3uA17 GLY 70 H 0.08 0.18 -0.55 -0.55 8.43 7.59 2k3uA17 GLY 70 HA2 -0.08 0.10 0.69 -0.51 4.01 4.21 2k3uA17 GLY 70 HA3 0.17 -0.08 0.23 -0.51 4.01 3.83 2k3uA17 TYR 71 H -0.38 0.26 0.21 -0.55 8.29 7.83 2k3uA17 TYR 71 HA -0.03 0.29 0.81 -0.75 4.56 4.88 2k3uA17 TYR 71 HB2 -0.07 0.05 -0.10 -0.04 3.06 2.91 2k3uA17 TYR 71 HB3 -0.15 -0.00 0.11 -0.04 2.98 2.89 2k3uA17 TYR 71 HD2 -0.07 -0.01 -0.19 -0.04 7.15 6.85 2k3uA17 TYR 71 HE2 -0.06 -0.02 -0.09 -0.04 6.85 6.64 2k3uA17 TYR 72 H -0.08 0.56 0.34 -0.55 8.29 8.56 2k3uA17 TYR 72 HA 0.06 0.15 0.88 -0.75 4.56 4.89 2k3uA17 TYR 72 HB2 -0.03 -0.04 0.01 -0.04 3.06 2.95 2k3uA17 TYR 72 HB3 0.00 0.01 -0.00 -0.04 2.98 2.95 2k3uA17 TYR 72 HD2 0.03 0.03 -0.12 -0.04 7.15 7.05 2k3uA17 TYR 72 HE2 0.04 0.00 -0.03 -0.04 6.85 6.83 2k3uA17 THR 73 H 0.11 0.25 0.21 -0.55 8.28 8.30 2k3uA17 THR 73 HA -0.06 0.21 0.95 -0.75 4.39 4.73 2k3uA17 THR 73 HB -0.15 -0.01 -0.06 -0.04 4.32 4.06 2k3uA17 THR 73 HG23 0.06 -0.01 -0.03 -0.04 1.22 1.20 2k3uA17 VAL 74 H -0.06 0.60 0.30 -0.55 8.24 8.52 2k3uA17 VAL 74 HA 0.08 0.09 0.79 -0.75 4.13 4.34 2k3uA17 VAL 74 HB 0.02 -0.03 -0.03 -0.04 2.12 2.03 2k3uA17 VAL 74 HG13 0.07 0.03 -0.15 -0.04 0.97 0.88 2k3uA17 VAL 74 HG23 0.04 -0.00 -0.25 -0.04 0.95 0.69 2k3uA17 TYR 75 H 0.24 0.16 0.17 -0.55 8.29 8.31 2k3uA17 TYR 75 HA 0.06 0.12 1.05 -0.75 4.56 5.04 2k3uA17 TYR 75 HB2 0.03 -0.02 0.19 -0.04 3.06 3.22 2k3uA17 TYR 75 HB3 0.04 -0.00 0.10 -0.04 2.98 3.07 2k3uA17 TYR 75 HD2 0.03 0.03 0.01 -0.04 7.15 7.17 2k3uA17 TYR 75 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 2k3uA17 LEU 76 H 0.14 0.60 0.25 -0.55 8.37 8.82 2k3uA17 LEU 76 HA 0.11 0.09 0.29 -0.75 4.35 4.09 2k3uA17 LEU 76 HB2 0.16 0.05 -0.22 -0.04 1.64 1.58 2k3uA17 LEU 76 HB3 0.12 0.04 -0.05 -0.04 1.64 1.71 2k3uA17 LEU 76 HG 0.13 -0.04 -0.17 -0.04 1.64 1.52 2k3uA17 LEU 76 HD13 0.28 -0.01 -0.24 -0.04 0.93 0.92 2k3uA17 LEU 76 HD23 0.15 0.00 -0.13 -0.04 0.89 0.87 2k3uA17 ASN 77 H 0.18 0.09 -0.24 -0.55 8.53 8.01 2k3uA17 ASN 77 HA 0.09 0.09 0.28 -0.75 4.76 4.46 2k3uA17 ASN 77 HB2 0.09 -0.02 -0.02 -0.04 2.88 2.88 2k3uA17 ASN 77 HB3 0.07 0.00 0.11 -0.04 2.79 2.93 2k3uA17 ASN 77 HD21 0.10 -0.02 0.03 -0.04 7.03 7.09 2k3uA17 ASN 77 HD22 0.20 -0.03 0.07 -0.04 7.74 7.94 2k3uA17 THR 78 H 0.09 0.22 -0.56 -0.55 8.28 7.48 2k3uA17 THR 78 HA 0.04 0.15 0.72 -0.75 4.39 4.55 2k3uA17 THR 78 HB 0.03 0.09 -0.00 -0.04 4.32 4.40 2k3uA17 THR 78 HG23 0.03 -0.02 -0.21 -0.04 1.22 0.98 2k3uA17 PRO 79 HA 0.04 0.05 0.62 -0.51 4.44 4.64 2k3uA17 PRO 79 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 2k3uA17 PRO 79 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 2k3uA17 PRO 79 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 2k3uA17 PRO 79 HG3 0.02 0.06 0.04 -0.04 2.03 2.11 2k3uA17 PRO 79 HD2 0.03 0.07 0.21 -0.04 3.68 3.94 2k3uA17 PRO 79 HD3 0.03 0.18 0.13 -0.04 3.65 3.95 2k3uA17 LEU 80 H 0.03 0.09 0.08 -0.55 8.37 8.02 2k3uA17 LEU 80 HA 0.04 0.10 0.38 -0.75 4.35 4.12 2k3uA17 LEU 80 HB2 0.04 -0.07 0.07 -0.04 1.64 1.64 2k3uA17 LEU 80 HB3 0.04 0.08 0.04 -0.04 1.64 1.76 2k3uA17 LEU 80 HG 0.02 0.03 -0.36 -0.04 1.64 1.29 2k3uA17 LEU 80 HD13 0.02 -0.01 -0.26 -0.04 0.93 0.65 2k3uA17 LEU 80 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 2k3uA17 ALA 81 H 0.03 0.10 0.15 -0.55 8.40 8.13 2k3uA17 ALA 81 HA 0.02 0.18 0.42 -0.75 4.34 4.21 2k3uA17 ALA 81 HB3 0.02 0.02 0.12 -0.04 1.41 1.54 2k3uA17 GLU 82 H 0.01 0.23 0.16 -0.55 8.60 8.46 2k3uA17 GLU 82 HA 0.01 0.09 0.19 -0.75 4.29 3.83 2k3uA17 GLU 82 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 2k3uA17 GLU 82 HB3 0.01 0.06 0.13 -0.04 1.99 2.14 2k3uA17 GLU 82 HG2 0.01 -0.06 0.07 -0.04 2.34 2.32 2k3uA17 GLU 82 HG3 0.01 0.04 -0.15 -0.04 2.34 2.20 2k3uA17 ASP 83 H 0.02 0.06 -0.27 -0.55 8.40 7.66 2k3uA17 ASP 83 HA 0.02 0.16 0.57 -0.75 4.63 4.62 2k3uA17 ASP 83 HB2 0.02 -0.06 0.08 -0.04 2.71 2.71 2k3uA17 ASP 83 HB3 0.02 0.06 -0.02 -0.04 2.70 2.72 2k3uA17 ARG 84 H 0.02 0.22 -0.10 -0.55 8.46 8.04 2k3uA17 ARG 84 HA 0.02 0.07 0.43 -0.75 4.34 4.11 2k3uA17 ARG 84 HB2 0.03 0.10 0.09 -0.04 1.90 2.08 2k3uA17 ARG 84 HB3 0.03 -0.01 0.05 -0.04 1.80 1.82 2k3uA17 ARG 84 HG2 0.05 0.04 0.03 -0.04 1.67 1.74 2k3uA17 ARG 84 HG3 0.04 -0.06 0.05 -0.04 1.67 1.66 2k3uA17 ARG 84 HD2 0.05 -0.06 0.07 -0.04 3.22 3.24 2k3uA17 ARG 84 HD3 0.06 0.03 0.04 -0.04 3.22 3.31 2k3uA17 LYS 85 H 0.01 0.28 -0.38 -0.55 8.42 7.78 2k3uA17 LYS 85 HA 0.00 -0.08 0.45 -0.75 4.32 3.94 2k3uA17 LYS 85 HB2 0.01 0.19 0.02 -0.04 1.87 2.05 2k3uA17 LYS 85 HB3 0.01 -0.01 0.04 -0.04 1.79 1.78 2k3uA17 LYS 85 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.29 2k3uA17 LYS 85 HG3 0.01 0.09 -0.35 -0.04 1.46 1.17 2k3uA17 LYS 85 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 2k3uA17 LYS 85 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 2k3uA17 LYS 85 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.87 2k3uA17 LYS 85 HE3 0.01 0.04 -0.14 -0.04 2.99 2.87 2k3uA17 ASN 86 H 0.01 0.32 -0.58 -0.55 8.53 7.73 2k3uA17 ASN 86 HA -0.00 0.11 0.68 -0.75 4.76 4.80 2k3uA17 ASN 86 HB2 0.01 0.10 0.07 -0.04 2.88 3.02 2k3uA17 ASN 86 HB3 0.01 -0.01 0.14 -0.04 2.79 2.88 2k3uA17 ASN 86 HD21 0.00 0.03 0.02 -0.04 7.03 7.03 2k3uA17 ASN 86 HD22 0.00 -0.03 -0.07 -0.04 7.74 7.61 2k3uA17 VAL 87 H -0.00 0.14 -0.04 -0.55 8.24 7.79 2k3uA17 VAL 87 HA 0.02 0.13 0.78 -0.75 4.13 4.30 2k3uA17 VAL 87 HB 0.03 0.04 0.06 -0.04 2.12 2.21 2k3uA17 VAL 87 HG13 0.01 0.02 0.07 -0.04 0.97 1.02 2k3uA17 VAL 87 HG23 0.07 0.03 0.04 -0.04 0.95 1.05 2k3uA17 GLU 88 H 0.02 0.13 0.20 -0.55 8.60 8.40 2k3uA17 GLU 88 HA -0.02 0.21 0.53 -0.75 4.29 4.26 2k3uA17 GLU 88 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 2k3uA17 GLU 88 HB3 0.04 -0.06 0.14 -0.04 1.99 2.06 2k3uA17 GLU 88 HG2 0.04 -0.01 -0.41 -0.04 2.34 1.91 2k3uA17 GLU 88 HG3 0.01 0.09 0.03 -0.04 2.34 2.43 2k3uA17 LEU 89 H -0.06 0.75 0.35 -0.55 8.37 8.86 2k3uA17 LEU 89 HA -0.25 -0.00 0.62 -0.75 4.35 3.97 2k3uA17 LEU 89 HB2 -0.07 0.04 0.07 -0.04 1.64 1.64 2k3uA17 LEU 89 HB3 -0.09 0.03 -0.03 -0.04 1.64 1.50 2k3uA17 LEU 89 HG -0.21 -0.01 -0.30 -0.04 1.64 1.08 2k3uA17 LEU 89 HD13 -0.09 -0.03 -0.29 -0.04 0.93 0.47 2k3uA17 LEU 89 HD23 -0.67 -0.00 -0.16 -0.04 0.89 0.01 2k3uA17 LEU 90 H 0.32 0.12 0.13 -0.55 8.37 8.39 2k3uA17 LEU 90 HA 0.11 0.07 0.35 -0.75 4.35 4.12 2k3uA17 LEU 90 HB2 0.22 -0.12 0.10 -0.04 1.64 1.79 2k3uA17 LEU 90 HB3 0.12 0.14 0.04 -0.04 1.64 1.90 2k3uA17 LEU 90 HG 0.19 -0.02 0.04 -0.04 1.64 1.82 2k3uA17 LEU 90 HD13 0.06 0.02 -0.03 -0.04 0.93 0.94 2k3uA17 LEU 90 HD23 0.09 0.02 0.05 -0.04 0.89 1.00 2k3uA17 GLY 91 H 0.10 0.07 -0.28 -0.55 8.43 7.77 2k3uA17 GLY 91 HA2 0.03 0.12 0.45 -0.51 4.01 4.10 2k3uA17 GLY 91 HA3 0.04 -0.06 0.23 -0.51 4.01 3.71 2k3uA17 LYS 92 H 0.02 0.06 0.17 -0.55 8.42 8.12 2k3uA17 LYS 92 HA 0.03 0.09 0.47 -0.75 4.32 4.15 2k3uA17 LYS 92 HB2 0.02 -0.05 0.12 -0.04 1.87 1.92 2k3uA17 LYS 92 HB3 0.04 0.05 -0.02 -0.04 1.79 1.82 2k3uA17 LYS 92 HG2 0.02 -0.05 -0.21 -0.04 1.46 1.18 2k3uA17 LYS 92 HG3 0.03 0.00 0.03 -0.04 1.46 1.47 2k3uA17 LYS 92 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 2k3uA17 LYS 92 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2k3uA17 LYS 92 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2k3uA17 LYS 92 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2k3uA17 MET 93 H 0.03 0.10 0.11 -0.55 8.47 8.16 2k3uA17 MET 93 HA 0.04 0.04 0.26 -0.75 4.52 4.10 2k3uA17 MET 93 HB2 0.01 -0.05 0.08 -0.04 2.15 2.15 2k3uA17 MET 93 HB3 0.01 0.02 0.13 -0.04 2.03 2.15 2k3uA17 MET 93 HG2 -0.05 0.04 -0.18 -0.04 2.63 2.39 2k3uA17 MET 93 HG3 -0.02 -0.03 -0.11 -0.04 2.56 2.36 2k3uA17 MET 93 HE3 -0.09 0.01 -0.14 -0.04 2.10 1.83 2k3uA17 TYR 94 H 0.17 0.41 0.13 -0.55 8.29 8.45 2k3uA17 TYR 94 HA -0.02 0.19 -0.07 -0.75 4.56 3.91 2k3uA17 TYR 94 HB2 0.01 -0.27 -0.24 -0.04 3.06 2.51 2k3uA17 TYR 94 HB3 0.02 0.12 0.02 -0.04 2.98 3.10 2k3uA17 TYR 94 HD2 0.02 0.19 -0.28 -0.04 7.15 7.03 2k3uA17 TYR 94 HE2 0.04 0.01 -0.10 -0.04 6.85 6.76 2k3uA17 LYS 95 H 0.07 0.44 0.03 -0.55 8.42 8.41 2k3uA17 LYS 95 HA -0.34 0.25 0.79 -0.75 4.32 4.27 2k3uA17 LYS 95 HB2 -0.91 0.07 -0.32 -0.04 1.87 0.67 2k3uA17 LYS 95 HB3 -0.14 -0.07 -0.04 -0.04 1.79 1.49 2k3uA17 LYS 95 HG2 -0.88 -0.05 -0.14 -0.04 1.46 0.35 2k3uA17 LYS 95 HG3 -0.52 0.07 0.07 -0.04 1.46 1.04 2k3uA17 LYS 95 HD2 -0.28 -0.03 -0.07 -0.04 1.69 1.27 2k3uA17 LYS 95 HD3 -0.37 0.02 -0.04 -0.04 1.68 1.25 2k3uA17 LYS 95 HE2 -0.51 0.00 -0.12 -0.04 2.99 2.33 2k3uA17 LYS 95 HE3 0.17 -0.03 -0.09 -0.04 2.99 2.99 2k3uA17 THR 96 H -0.37 0.56 0.36 -0.55 8.28 8.27 2k3uA17 THR 96 HA -0.13 0.20 1.04 -0.75 4.39 4.74 2k3uA17 THR 96 HB -0.12 -0.03 0.03 -0.04 4.32 4.16 2k3uA17 THR 96 HG23 -0.48 0.01 -0.06 -0.04 1.22 0.64 2k3uA17 TYR 97 H -0.10 0.74 0.46 -0.55 8.29 8.84 2k3uA17 TYR 97 HA -0.05 0.26 1.01 -0.75 4.56 5.03 2k3uA17 TYR 97 HB2 -0.03 -0.04 -0.02 -0.04 3.06 2.93 2k3uA17 TYR 97 HB3 -0.22 -0.04 0.09 -0.04 2.98 2.77 2k3uA17 TYR 97 HD2 -0.07 0.06 -0.11 -0.04 7.15 6.98 2k3uA17 TYR 97 HE2 -0.00 0.02 -0.15 -0.04 6.85 6.68 2k3uA17 PHE 98 H 0.00 0.41 0.40 -0.55 8.34 8.60 2k3uA17 PHE 98 HA 0.12 0.23 1.05 -0.75 4.62 5.26 2k3uA17 PHE 98 HB2 -0.10 -0.03 0.08 -0.04 3.15 3.06 2k3uA17 PHE 98 HB3 -0.17 0.03 0.02 -0.04 3.06 2.89 2k3uA17 PHE 98 HD2 -0.07 0.09 -0.24 -0.04 7.28 7.02 2k3uA17 PHE 98 HE2 -0.10 0.01 -0.22 -0.04 7.38 7.03 2k3uA17 PHE 98 HZ -0.08 -0.00 -0.10 -0.04 7.32 7.10 2k3uA17 PHE 99 H 0.58 0.57 0.35 -0.55 8.34 9.29 2k3uA17 PHE 99 HA 0.20 0.08 0.74 -0.75 4.62 4.88 2k3uA17 PHE 99 HB2 0.05 -0.05 -0.00 -0.04 3.15 3.11 2k3uA17 PHE 99 HB3 0.06 0.09 -0.18 -0.04 3.06 2.99 2k3uA17 PHE 99 HD2 0.03 0.08 -0.48 -0.04 7.28 6.87 2k3uA17 PHE 99 HE2 -0.04 0.04 -0.36 -0.04 7.38 6.98 2k3uA17 PHE 99 HZ -0.08 0.03 -0.18 -0.04 7.32 7.04 2k3uA17 LYS 100 H 0.06 0.14 0.16 -0.55 8.42 8.22 2k3uA17 LYS 100 HA -0.17 0.19 0.72 -0.75 4.32 4.31 2k3uA17 LYS 100 HB2 -0.10 -0.01 0.02 -0.04 1.87 1.74 2k3uA17 LYS 100 HB3 -0.16 0.12 0.11 -0.04 1.79 1.82 2k3uA17 LYS 100 HG2 -0.31 0.04 -0.02 -0.04 1.46 1.13 2k3uA17 LYS 100 HG3 -0.84 -0.01 -0.20 -0.04 1.46 0.37 2k3uA17 LYS 100 HD2 -0.49 -0.13 -0.08 -0.04 1.69 0.95 2k3uA17 LYS 100 HD3 -0.15 0.03 0.03 -0.04 1.68 1.55 2k3uA17 LYS 100 HE2 -0.67 0.01 -0.08 -0.04 2.99 2.21 2k3uA17 LYS 100 HE3 -0.06 -0.02 -0.07 -0.04 2.99 2.80 2k3uA17 LYS 101 H -0.03 0.66 0.27 -0.55 8.42 8.76 2k3uA17 LYS 101 HA 0.08 -0.06 0.43 -0.75 4.32 4.01 2k3uA17 LYS 101 HB2 0.02 0.16 0.17 -0.04 1.87 2.18 2k3uA17 LYS 101 HB3 0.01 -0.02 0.18 -0.04 1.79 1.92 2k3uA17 LYS 101 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 2k3uA17 LYS 101 HG3 0.04 -0.01 -0.09 -0.04 1.46 1.36 2k3uA17 LYS 101 HD2 0.09 -0.07 0.05 -0.04 1.69 1.72 2k3uA17 LYS 101 HD3 0.06 0.09 0.03 -0.04 1.68 1.82 2k3uA17 LYS 101 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 2k3uA17 LYS 101 HE3 0.04 -0.02 0.01 -0.04 2.99 2.97 2k3uA17 GLY 102 H 0.08 0.12 0.25 -0.55 8.43 8.33 2k3uA17 GLY 102 HA2 0.05 -0.00 0.33 -0.51 4.01 3.88 2k3uA17 GLY 102 HA3 0.04 0.10 0.51 -0.51 4.01 4.15 2k3uA17 GLU 103 H 0.09 0.46 -0.07 -0.55 8.60 8.53 2k3uA17 GLU 103 HA 0.08 0.11 0.69 -0.75 4.29 4.42 2k3uA17 GLU 103 HB2 0.19 -0.02 0.05 -0.04 2.09 2.27 2k3uA17 GLU 103 HB3 0.17 0.01 0.12 -0.04 1.99 2.25 2k3uA17 GLU 103 HG2 0.05 0.04 -0.06 -0.04 2.34 2.33 2k3uA17 GLU 103 HG3 0.04 0.09 -0.26 -0.04 2.34 2.17 2k3uA17 SER 104 H 0.13 0.06 0.18 -0.55 8.46 8.28 2k3uA17 SER 104 HA -0.01 0.14 0.63 -0.75 4.49 4.50 2k3uA17 SER 104 HB2 0.03 -0.00 0.08 -0.04 3.95 4.01 2k3uA17 SER 104 HB3 0.02 0.07 -0.11 -0.04 3.93 3.87 2k3uA17 LYS 105 H 0.22 0.03 0.17 -0.55 8.42 8.28 2k3uA17 LYS 105 HA 0.32 0.12 0.65 -0.75 4.32 4.65 2k3uA17 LYS 105 HB2 0.10 0.04 -0.03 -0.04 1.87 1.94 2k3uA17 LYS 105 HB3 0.09 -0.03 0.09 -0.04 1.79 1.91 2k3uA17 LYS 105 HG2 0.06 0.17 -0.10 -0.04 1.46 1.55 2k3uA17 LYS 105 HG3 0.07 -0.04 0.06 -0.04 1.46 1.51 2k3uA17 LYS 105 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 2k3uA17 LYS 105 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 2k3uA17 LYS 105 HE2 0.04 0.00 -0.00 -0.04 2.99 2.99 2k3uA17 LYS 105 HE3 0.05 -0.00 -0.02 -0.04 2.99 2.98 2k3uA17 SER 106 H 0.00 0.11 0.05 -0.55 8.46 8.07 2k3uA17 SER 106 HA -0.82 0.08 0.29 -0.75 4.49 3.28 2k3uA17 SER 106 HB2 -1.17 -0.04 -0.02 -0.04 3.95 2.68 2k3uA17 SER 106 HB3 -0.16 0.01 0.06 -0.04 3.93 3.80 2k3uA17 SER 107 H -0.02 0.56 0.47 -0.55 8.46 8.92 2k3uA17 SER 107 HA 0.06 0.16 0.78 -0.75 4.49 4.74 2k3uA17 SER 107 HB2 0.04 0.03 0.03 -0.04 3.95 4.01 2k3uA17 SER 107 HB3 0.14 -0.04 0.14 -0.04 3.93 4.12 2k3uA17 TYR 108 H 0.20 0.22 0.31 -0.55 8.29 8.46 2k3uA17 TYR 108 HA -0.01 0.20 0.90 -0.75 4.56 4.89 2k3uA17 TYR 108 HB2 0.06 -0.01 -0.12 -0.04 3.06 2.94 2k3uA17 TYR 108 HB3 -0.39 -0.06 -0.00 -0.04 2.98 2.48 2k3uA17 TYR 108 HD2 -0.36 -0.02 -0.14 -0.04 7.15 6.58 2k3uA17 TYR 108 HE2 -0.19 0.02 -0.14 -0.04 6.85 6.49 2k3uA17 VAL 109 H -0.51 0.28 0.19 -0.55 8.24 7.66 2k3uA17 VAL 109 HA -0.11 0.27 0.95 -0.75 4.13 4.48 2k3uA17 VAL 109 HB -0.33 0.03 -0.03 -0.04 2.12 1.75 2k3uA17 VAL 109 HG13 -0.22 0.01 -0.13 -0.04 0.97 0.59 2k3uA17 VAL 109 HG23 -0.18 0.00 -0.08 -0.04 0.95 0.65 2k3uA17 ILE 110 H -0.28 0.57 0.29 -0.55 8.25 8.28 2k3uA17 ILE 110 HA -0.27 0.12 0.87 -0.75 4.18 4.14 2k3uA17 ILE 110 HB -0.23 -0.06 0.01 -0.04 1.89 1.57 2k3uA17 ILE 110 HG12 -0.30 0.20 -0.49 -0.04 1.49 0.86 2k3uA17 ILE 110 HG13 0.06 -0.08 -0.46 -0.04 1.21 0.69 2k3uA17 ILE 110 HG23 -0.55 0.04 -0.09 -0.04 0.93 0.29 2k3uA17 ILE 110 HD13 -0.18 0.00 -0.19 -0.04 0.88 0.48 2k3uA17 ASN 111 H -0.20 0.17 0.18 -0.55 8.53 8.13 2k3uA17 ASN 111 HA -0.28 0.19 0.87 -0.75 4.76 4.80 2k3uA17 ASN 111 HB2 -0.14 -0.03 0.12 -0.04 2.88 2.80 2k3uA17 ASN 111 HB3 -0.18 0.08 0.09 -0.04 2.79 2.74 2k3uA17 ASN 111 HD21 -0.31 0.10 -0.01 -0.04 7.03 6.78 2k3uA17 ASN 111 HD22 -0.22 -0.02 -0.08 -0.04 7.74 7.38 2k3uA17 GLY 112 H -0.19 0.62 0.27 -0.55 8.43 8.59 2k3uA17 GLY 112 HA2 -0.04 0.04 0.71 -0.51 4.01 4.20 2k3uA17 GLY 112 HA3 -0.06 0.07 0.22 -0.51 4.01 3.73 2k3uA17 PRO 113 HA 0.02 0.07 0.38 -0.51 4.44 4.40 2k3uA17 PRO 113 HB2 0.02 -0.03 -0.03 -0.04 2.28 2.20 2k3uA17 PRO 113 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2k3uA17 PRO 113 HG2 0.02 -0.12 0.08 -0.04 2.03 1.97 2k3uA17 PRO 113 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2k3uA17 PRO 113 HD2 0.01 0.12 0.16 -0.04 3.68 3.94 2k3uA17 PRO 113 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 2k3uA17 GLY 114 H 0.06 0.22 0.16 -0.55 8.43 8.32 2k3uA17 GLY 114 HA2 0.05 -0.08 0.36 -0.51 4.01 3.83 2k3uA17 GLY 114 HA3 0.13 0.10 0.41 -0.51 4.01 4.14 2k3uA17 LYS 115 H 0.00 -0.02 0.16 -0.55 8.42 8.02 2k3uA17 LYS 115 HA 0.14 0.28 0.88 -0.75 4.32 4.86 2k3uA17 LYS 115 HB2 0.03 0.02 -0.18 -0.04 1.87 1.71 2k3uA17 LYS 115 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.74 2k3uA17 LYS 115 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.32 2k3uA17 LYS 115 HG3 0.04 0.06 0.10 -0.04 1.46 1.62 2k3uA17 LYS 115 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2k3uA17 LYS 115 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2k3uA17 LYS 115 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 2k3uA17 LYS 115 HE3 0.01 0.02 0.01 -0.04 2.99 3.00 2k3uA17 THR 116 H -0.13 0.01 0.16 -0.55 8.28 7.77 2k3uA17 THR 116 HA -0.28 0.21 0.81 -0.75 4.39 4.37 2k3uA17 THR 116 HB -0.07 0.19 -0.08 -0.04 4.32 4.32 2k3uA17 THR 116 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.06 2k3uA17 ASN 117 H -0.28 0.27 0.09 -0.55 8.53 8.06 2k3uA17 ASN 117 HA -0.08 0.22 0.60 -0.75 4.76 4.75 2k3uA17 ASN 117 HB2 -0.06 0.01 0.04 -0.04 2.88 2.83 2k3uA17 ASN 117 HB3 -0.00 0.07 0.11 -0.04 2.79 2.92 2k3uA17 ASN 117 HD21 0.00 0.54 -0.17 -0.04 7.03 7.36 2k3uA17 ASN 117 HD22 0.10 0.02 -0.37 -0.04 7.74 7.45 2k3uA17 GLU 118 H -0.05 0.03 -0.42 -0.55 8.60 7.62 2k3uA17 GLU 118 HA 0.03 0.19 0.47 -0.75 4.29 4.23 2k3uA17 GLU 118 HB2 0.03 0.05 0.03 -0.04 2.09 2.15 2k3uA17 GLU 118 HB3 0.03 0.06 0.09 -0.04 1.99 2.14 2k3uA17 GLU 118 HG2 -0.00 0.05 -0.10 -0.04 2.34 2.25 2k3uA17 GLU 118 HG3 -0.02 -0.11 0.00 -0.04 2.34 2.17 2k3uA17 TYR 119 H 0.04 0.02 -0.19 -0.55 8.29 7.61 2k3uA17 TYR 119 HA 0.01 -0.09 0.40 -0.75 4.56 4.13 2k3uA17 TYR 119 HB2 0.00 0.13 0.34 -0.04 3.06 3.49 2k3uA17 TYR 119 HB3 0.01 0.04 0.05 -0.04 2.98 3.04 2k3uA17 TYR 119 HD2 0.03 -0.01 -0.11 -0.04 7.15 7.02 2k3uA17 TYR 119 HE2 0.02 0.01 -0.08 -0.04 6.85 6.76 2k3uA17 ALA 120 H -0.63 0.20 0.16 -0.55 8.40 7.58 2k3uA17 ALA 120 HA -0.15 0.15 0.90 -0.75 4.34 4.49 2k3uA17 ALA 120 HB3 -0.14 -0.00 0.09 -0.04 1.41 1.32 2k3uA17 TYR 121 H -0.03 0.25 0.06 -0.55 8.29 8.02 2k3uA17 TYR 121 HA -0.09 0.13 0.21 -0.75 4.56 4.06 2k3uA17 TYR 121 HB2 -0.02 0.13 -0.01 -0.04 3.06 3.11 2k3uA17 TYR 121 HB3 0.16 0.00 -0.05 -0.04 2.98 3.05 2k3uA17 TYR 121 HD2 0.05 0.01 0.04 -0.04 7.15 7.21 2k3uA17 TYR 121 HE2 0.03 0.01 0.01 -0.04 6.85 6.86