============================================================================= 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 7.294 -1.527 -4.124 -99.200 -91.000 PHE 29 1.000 1.703 -11.089 1.992 -99.200 -91.000 TYR 41 0.840 -7.646 3.144 4.991 -99.200 -91.000 TYR 42 0.840 -6.318 6.116 -2.601 -99.200 -91.000 TYR 45 0.840 -10.960 -6.895 -0.403 -99.200 -91.000 TYR 64 0.840 5.137 8.362 5.262 -99.200 -91.000 TYR 67 0.840 0.696 0.365 7.037 -99.200 -91.000 PHE 68 1.000 1.419 -4.958 -0.002 -99.200 -91.000 PHE 69 1.000 -4.353 -5.859 6.078 -99.200 -91.000 TYR 78 0.840 5.779 -7.118 1.838 -99.200 -91.000 TYR 89 0.840 -2.457 21.179 2.958 -99.200 -91.000 TYR 91 0.840 2.491 22.982 6.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3uA12 ASN 31 HA 0.00 -0.11 0.21 -0.75 4.76 4.10 2k3uA12 ASN 31 HB2 0.00 0.02 -0.01 -0.04 2.88 2.86 2k3uA12 ASN 31 HB3 0.00 -0.04 -0.02 -0.04 2.79 2.69 2k3uA12 ASN 31 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 2k3uA12 ASN 31 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 2k3uA12 SER 32 H 0.00 -0.07 0.11 -0.55 8.46 7.96 2k3uA12 SER 32 HA 0.00 0.13 0.42 -0.75 4.49 4.28 2k3uA12 SER 32 HB2 0.00 0.16 -0.21 -0.04 3.95 3.86 2k3uA12 SER 32 HB3 0.00 -0.12 -0.01 -0.04 3.93 3.76 2k3uA12 GLY 33 H 0.00 0.01 0.17 -0.55 8.43 8.07 2k3uA12 GLY 33 HA2 0.00 0.03 0.29 -0.51 4.01 3.82 2k3uA12 GLY 33 HA3 0.00 0.14 0.49 -0.51 4.01 4.13 2k3uA12 LEU 34 H 0.00 -0.02 -0.00 -0.55 8.37 7.81 2k3uA12 LEU 34 HA 0.00 0.11 0.39 -0.75 4.35 4.10 2k3uA12 LEU 34 HB2 0.00 -0.06 0.11 -0.04 1.64 1.65 2k3uA12 LEU 34 HB3 0.00 0.09 -0.02 -0.04 1.64 1.67 2k3uA12 LEU 34 HG 0.00 -0.06 -0.04 -0.04 1.64 1.50 2k3uA12 LEU 34 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 2k3uA12 LEU 34 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2k3uA12 PRO 35 HA 0.00 0.07 0.25 -0.51 4.44 4.25 2k3uA12 PRO 35 HB2 -0.00 -0.10 -0.02 -0.04 2.28 2.12 2k3uA12 PRO 35 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 2k3uA12 PRO 35 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 2k3uA12 PRO 35 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2k3uA12 PRO 35 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 2k3uA12 PRO 35 HD3 0.00 0.27 0.28 -0.04 3.65 4.16 2k3uA12 THR 36 H -0.00 0.12 0.07 -0.55 8.28 7.92 2k3uA12 THR 36 HA -0.00 0.05 0.23 -0.75 4.39 3.91 2k3uA12 THR 36 HB 0.00 0.19 0.25 -0.04 4.32 4.72 2k3uA12 THR 36 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 2k3uA12 THR 37 H -0.01 0.13 0.15 -0.55 8.28 8.00 2k3uA12 THR 37 HA -0.03 0.40 0.96 -0.75 4.39 4.97 2k3uA12 THR 37 HB -0.01 0.09 -0.06 -0.04 4.32 4.30 2k3uA12 THR 37 HG23 0.00 0.02 -0.43 -0.04 1.22 0.78 2k3uA12 LEU 38 H -0.09 0.42 0.19 -0.55 8.37 8.35 2k3uA12 LEU 38 HA -0.14 -0.01 0.43 -0.75 4.35 3.89 2k3uA12 LEU 38 HB2 -0.09 0.10 0.21 -0.04 1.64 1.82 2k3uA12 LEU 38 HB3 -0.09 -0.05 -0.04 -0.04 1.64 1.42 2k3uA12 LEU 38 HG -0.52 0.07 0.00 -0.04 1.64 1.15 2k3uA12 LEU 38 HD13 -0.15 0.00 -0.02 -0.04 0.93 0.71 2k3uA12 LEU 38 HD23 -0.38 -0.01 -0.06 -0.04 0.89 0.41 2k3uA12 GLY 39 H -0.03 0.54 -0.27 -0.55 8.43 8.13 2k3uA12 GLY 39 HA2 -0.00 0.01 0.14 -0.51 4.01 3.64 2k3uA12 GLY 39 HA3 -0.00 0.08 0.16 -0.51 4.01 3.73 2k3uA12 LYS 40 H -0.01 0.25 -0.23 -0.55 8.42 7.88 2k3uA12 LYS 40 HA 0.01 0.13 0.72 -0.75 4.32 4.42 2k3uA12 LYS 40 HB2 -0.01 0.00 0.12 -0.04 1.87 1.95 2k3uA12 LYS 40 HB3 0.00 0.04 -0.02 -0.04 1.79 1.77 2k3uA12 LYS 40 HG2 0.00 -0.03 -0.09 -0.04 1.46 1.30 2k3uA12 LYS 40 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 2k3uA12 LYS 40 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2k3uA12 LYS 40 HD3 0.01 -0.04 0.07 -0.04 1.68 1.67 2k3uA12 LYS 40 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2k3uA12 LYS 40 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 2k3uA12 LEU 41 H -0.02 0.31 -0.01 -0.55 8.37 8.09 2k3uA12 LEU 41 HA 0.01 0.08 0.47 -0.75 4.35 4.15 2k3uA12 LEU 41 HB2 -0.04 0.03 0.04 -0.04 1.64 1.63 2k3uA12 LEU 41 HB3 -0.08 0.02 0.07 -0.04 1.64 1.61 2k3uA12 LEU 41 HG -0.01 -0.02 0.03 -0.04 1.64 1.60 2k3uA12 LEU 41 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.79 2k3uA12 LEU 41 HD23 -0.09 0.00 -0.21 -0.04 0.89 0.55 2k3uA12 ASP 42 H -0.02 0.77 -0.13 -0.55 8.40 8.48 2k3uA12 ASP 42 HA 0.02 -0.01 0.36 -0.75 4.63 4.24 2k3uA12 ASP 42 HB2 -0.02 -0.04 -0.02 -0.04 2.71 2.60 2k3uA12 ASP 42 HB3 0.00 0.14 0.01 -0.04 2.70 2.81 2k3uA12 GLU 43 H 0.02 0.27 -0.37 -0.55 8.60 7.98 2k3uA12 GLU 43 HA 0.04 0.02 0.38 -0.75 4.29 3.98 2k3uA12 GLU 43 HB2 0.02 0.07 0.17 -0.04 2.09 2.31 2k3uA12 GLU 43 HB3 0.02 0.14 0.19 -0.04 1.99 2.30 2k3uA12 GLU 43 HG2 0.02 0.00 -0.13 -0.04 2.34 2.19 2k3uA12 GLU 43 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 2k3uA12 ARG 44 H 0.05 0.42 -0.26 -0.55 8.46 8.13 2k3uA12 ARG 44 HA 0.06 0.04 0.49 -0.75 4.34 4.17 2k3uA12 ARG 44 HB2 0.06 0.06 0.12 -0.04 1.90 2.10 2k3uA12 ARG 44 HB3 0.13 0.12 0.13 -0.04 1.80 2.13 2k3uA12 ARG 44 HG2 0.22 -0.03 -0.07 -0.04 1.67 1.75 2k3uA12 ARG 44 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 2k3uA12 ARG 44 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.22 2k3uA12 ARG 44 HD3 0.18 -0.01 -0.03 -0.04 3.22 3.33 2k3uA12 LEU 45 H 0.12 0.62 -0.06 -0.55 8.37 8.50 2k3uA12 LEU 45 HA 0.31 0.01 0.31 -0.75 4.35 4.23 2k3uA12 LEU 45 HB2 0.09 0.04 0.08 -0.04 1.64 1.81 2k3uA12 LEU 45 HB3 0.26 -0.04 -0.09 -0.04 1.64 1.72 2k3uA12 LEU 45 HG 0.02 0.16 -0.07 -0.04 1.64 1.71 2k3uA12 LEU 45 HD13 -0.12 -0.02 -0.18 -0.04 0.93 0.56 2k3uA12 LEU 45 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.61 2k3uA12 ARG 46 H 0.12 0.70 -0.15 -0.55 8.46 8.58 2k3uA12 ARG 46 HA 0.12 -0.00 0.43 -0.75 4.34 4.14 2k3uA12 ARG 46 HB2 0.07 0.13 0.10 -0.04 1.90 2.15 2k3uA12 ARG 46 HB3 0.07 -0.03 0.01 -0.04 1.80 1.80 2k3uA12 ARG 46 HG2 0.10 -0.02 -0.03 -0.04 1.67 1.68 2k3uA12 ARG 46 HG3 0.10 0.00 -0.03 -0.04 1.67 1.70 2k3uA12 ARG 46 HD2 0.05 -0.01 -0.17 -0.04 3.22 3.05 2k3uA12 ARG 46 HD3 0.06 0.00 -0.05 -0.04 3.22 3.19 2k3uA12 ASN 47 H 0.08 0.34 -0.41 -0.55 8.53 7.99 2k3uA12 ASN 47 HA 0.01 0.00 0.61 -0.75 4.76 4.63 2k3uA12 ASN 47 HB2 0.01 0.16 0.24 -0.04 2.88 3.25 2k3uA12 ASN 47 HB3 -0.05 -0.05 0.03 -0.04 2.79 2.68 2k3uA12 ASN 47 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.97 2k3uA12 ASN 47 HD22 -0.00 -0.06 -0.01 -0.04 7.74 7.62 2k3uA12 TYR 48 H 0.21 0.62 -0.01 -0.55 8.29 8.56 2k3uA12 TYR 48 HA -0.02 0.01 0.27 -0.75 4.56 4.07 2k3uA12 TYR 48 HB2 0.04 0.06 0.12 -0.04 3.06 3.23 2k3uA12 TYR 48 HB3 -0.05 -0.03 -0.14 -0.04 2.98 2.73 2k3uA12 TYR 48 HD2 -0.01 0.02 -0.23 -0.04 7.15 6.90 2k3uA12 TYR 48 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.71 2k3uA12 LEU 49 H 0.02 0.41 -0.43 -0.55 8.37 7.82 2k3uA12 LEU 49 HA -0.35 0.04 0.56 -0.75 4.35 3.85 2k3uA12 LEU 49 HB2 -0.07 0.20 0.11 -0.04 1.64 1.84 2k3uA12 LEU 49 HB3 -0.18 -0.09 -0.00 -0.04 1.64 1.32 2k3uA12 LEU 49 HG -0.60 0.04 -0.09 -0.04 1.64 0.95 2k3uA12 LEU 49 HD13 0.08 0.00 -0.07 -0.04 0.93 0.90 2k3uA12 LEU 49 HD23 -1.19 -0.02 -0.07 -0.04 0.89 -0.43 2k3uA12 LYS 50 H -0.03 0.35 -0.04 -0.55 8.42 8.14 2k3uA12 LYS 50 HA -0.05 -0.05 0.37 -0.75 4.32 3.84 2k3uA12 LYS 50 HB2 -0.02 0.08 0.16 -0.04 1.87 2.05 2k3uA12 LYS 50 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 2k3uA12 LYS 50 HG2 -0.00 -0.11 0.05 -0.04 1.46 1.35 2k3uA12 LYS 50 HG3 -0.00 0.18 0.15 -0.04 1.46 1.75 2k3uA12 LYS 50 HD2 0.00 -0.03 0.02 -0.04 1.69 1.63 2k3uA12 LYS 50 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 2k3uA12 LYS 50 HE2 0.01 0.09 0.01 -0.04 2.99 3.06 2k3uA12 LYS 50 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.96 2k3uA12 LYS 51 H -0.04 0.64 -0.08 -0.55 8.42 8.38 2k3uA12 LYS 51 HA -0.05 0.03 0.43 -0.75 4.32 3.97 2k3uA12 LYS 51 HB2 -0.09 0.06 -0.09 -0.04 1.87 1.71 2k3uA12 LYS 51 HB3 -0.10 -0.04 0.01 -0.04 1.79 1.62 2k3uA12 LYS 51 HG2 -0.06 -0.02 -0.01 -0.04 1.46 1.32 2k3uA12 LYS 51 HG3 -0.06 0.01 -0.01 -0.04 1.46 1.35 2k3uA12 LYS 51 HD2 -0.16 -0.02 -0.18 -0.04 1.69 1.29 2k3uA12 LYS 51 HD3 -0.14 -0.02 -0.05 -0.04 1.68 1.43 2k3uA12 LYS 51 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 2k3uA12 LYS 51 HE3 -0.09 -0.03 -0.04 -0.04 2.99 2.79 2k3uA12 GLY 52 H -0.05 0.19 -0.51 -0.55 8.43 7.52 2k3uA12 GLY 52 HA2 0.02 0.09 0.80 -0.51 4.01 4.40 2k3uA12 GLY 52 HA3 0.11 0.05 0.25 -0.51 4.01 3.92 2k3uA12 THR 53 H -0.18 0.56 0.13 -0.55 8.28 8.24 2k3uA12 THR 53 HA -0.23 0.11 0.83 -0.75 4.39 4.35 2k3uA12 THR 53 HB -0.23 -0.13 -0.00 -0.04 4.32 3.92 2k3uA12 THR 53 HG23 -1.40 0.01 -0.09 -0.04 1.22 -0.30 2k3uA12 LYS 54 H -0.07 0.12 0.11 -0.55 8.42 8.02 2k3uA12 LYS 54 HA -0.04 0.15 0.51 -0.75 4.32 4.19 2k3uA12 LYS 54 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.87 2k3uA12 LYS 54 HB3 -0.02 0.01 0.08 -0.04 1.79 1.82 2k3uA12 LYS 54 HG2 -0.02 0.04 0.03 -0.04 1.46 1.47 2k3uA12 LYS 54 HG3 -0.03 -0.00 0.05 -0.04 1.46 1.44 2k3uA12 LYS 54 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 2k3uA12 LYS 54 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.65 2k3uA12 LYS 54 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2k3uA12 LYS 54 HE3 -0.01 0.02 0.02 -0.04 2.99 2.99 2k3uA12 ASN 55 H -0.03 0.08 -0.18 -0.55 8.53 7.85 2k3uA12 ASN 55 HA -0.01 0.14 0.57 -0.75 4.76 4.71 2k3uA12 ASN 55 HB2 -0.01 0.13 -0.15 -0.04 2.88 2.81 2k3uA12 ASN 55 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.75 2k3uA12 ASN 55 HD21 -0.03 0.03 -0.06 -0.04 7.03 6.93 2k3uA12 ASN 55 HD22 -0.02 0.04 -0.10 -0.04 7.74 7.62 2k3uA12 SER 56 H 0.00 0.28 -0.00 -0.55 8.46 8.19 2k3uA12 SER 56 HA 0.12 0.08 0.38 -0.75 4.49 4.31 2k3uA12 SER 56 HB2 -0.04 0.08 -0.32 -0.04 3.95 3.64 2k3uA12 SER 56 HB3 0.01 0.02 0.04 -0.04 3.93 3.97 2k3uA12 ALA 57 H 0.04 0.09 -0.16 -0.55 8.40 7.83 2k3uA12 ALA 57 HA 0.06 0.13 0.17 -0.75 4.34 3.96 2k3uA12 ALA 57 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 2k3uA12 GLN 58 H 0.01 0.15 -0.59 -0.55 8.47 7.49 2k3uA12 GLN 58 HA -0.08 0.14 0.66 -0.75 4.36 4.32 2k3uA12 GLN 58 HB2 -0.26 -0.06 0.08 -0.04 2.15 1.86 2k3uA12 GLN 58 HB3 -0.14 -0.00 0.01 -0.04 2.02 1.85 2k3uA12 GLN 58 HG2 -0.21 0.19 -0.03 -0.04 2.40 2.32 2k3uA12 GLN 58 HG3 -1.28 -0.07 -0.21 -0.04 2.39 0.79 2k3uA12 GLN 58 HE21 0.03 0.49 0.12 -0.04 6.97 7.57 2k3uA12 GLN 58 HE22 -0.04 -0.08 0.01 -0.04 7.69 7.55 2k3uA12 PHE 59 H 0.16 0.42 -0.08 -0.55 8.34 8.29 2k3uA12 PHE 59 HA 0.11 0.02 0.53 -0.75 4.62 4.53 2k3uA12 PHE 59 HB2 0.07 0.16 0.08 -0.04 3.15 3.42 2k3uA12 PHE 59 HB3 0.19 -0.03 0.00 -0.04 3.06 3.18 2k3uA12 PHE 59 HD2 0.06 0.06 -0.18 -0.04 7.28 7.19 2k3uA12 PHE 59 HE2 -0.06 0.01 -0.14 -0.04 7.38 7.15 2k3uA12 PHE 59 HZ -0.10 0.02 -0.11 -0.04 7.32 7.09 2k3uA12 GLU 60 H 0.32 0.56 0.37 -0.55 8.60 9.31 2k3uA12 GLU 60 HA 0.16 0.17 0.72 -0.75 4.29 4.59 2k3uA12 GLU 60 HB2 0.11 0.03 -0.25 -0.04 2.09 1.94 2k3uA12 GLU 60 HB3 0.15 0.10 -0.18 -0.04 1.99 2.03 2k3uA12 GLU 60 HG2 0.20 -0.05 -0.17 -0.04 2.34 2.27 2k3uA12 GLU 60 HG3 0.14 0.01 0.04 -0.04 2.34 2.49 2k3uA12 LYS 61 H 0.27 0.33 0.37 -0.55 8.42 8.84 2k3uA12 LYS 61 HA 0.02 -0.02 0.81 -0.75 4.32 4.37 2k3uA12 LYS 61 HB2 -0.54 0.09 0.14 -0.04 1.87 1.53 2k3uA12 LYS 61 HB3 -0.29 0.03 -0.06 -0.04 1.79 1.43 2k3uA12 LYS 61 HG2 -0.10 -0.01 -0.05 -0.04 1.46 1.26 2k3uA12 LYS 61 HG3 -0.20 -0.02 -0.23 -0.04 1.46 0.97 2k3uA12 LYS 61 HD2 -0.58 0.00 -0.09 -0.04 1.69 0.99 2k3uA12 LYS 61 HD3 -0.58 0.00 -0.07 -0.04 1.68 0.99 2k3uA12 LYS 61 HE2 -0.99 -0.04 -0.08 -0.04 2.99 1.84 2k3uA12 LYS 61 HE3 -0.34 0.01 -0.04 -0.04 2.99 2.57 2k3uA12 MET 62 H -0.12 0.63 0.44 -0.55 8.47 8.88 2k3uA12 MET 62 HA -0.02 0.14 0.94 -0.75 4.52 4.83 2k3uA12 MET 62 HB2 -1.04 0.11 0.07 -0.04 2.15 1.26 2k3uA12 MET 62 HB3 -0.41 -0.01 -0.15 -0.04 2.03 1.42 2k3uA12 MET 62 HG2 -0.10 0.04 -0.03 -0.04 2.63 2.50 2k3uA12 MET 62 HG3 -0.23 -0.05 -0.19 -0.04 2.56 2.05 2k3uA12 MET 62 HE3 -0.01 -0.01 -0.15 -0.04 2.10 1.89 2k3uA12 VAL 63 H -0.19 0.80 0.41 -0.55 8.24 8.71 2k3uA12 VAL 63 HA -0.19 0.26 1.09 -0.75 4.13 4.53 2k3uA12 VAL 63 HB -0.03 -0.04 -0.11 -0.04 2.12 1.90 2k3uA12 VAL 63 HG13 0.08 0.01 -0.03 -0.04 0.97 0.99 2k3uA12 VAL 63 HG23 -0.65 0.02 -0.05 -0.04 0.95 0.23 2k3uA12 ILE 64 H -0.19 0.70 0.40 -0.55 8.25 8.61 2k3uA12 ILE 64 HA -0.07 0.14 0.88 -0.75 4.18 4.37 2k3uA12 ILE 64 HB 0.05 -0.04 0.07 -0.04 1.89 1.93 2k3uA12 ILE 64 HG12 -0.19 0.04 -0.21 -0.04 1.49 1.09 2k3uA12 ILE 64 HG13 -0.16 -0.07 -0.31 -0.04 1.21 0.63 2k3uA12 ILE 64 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.70 2k3uA12 ILE 64 HD13 -0.13 -0.01 -0.18 -0.04 0.88 0.52 2k3uA12 LEU 65 H 0.04 0.72 0.27 -0.55 8.37 8.85 2k3uA12 LEU 65 HA 0.11 0.24 0.85 -0.75 4.35 4.80 2k3uA12 LEU 65 HB2 0.20 -0.04 0.10 -0.04 1.64 1.86 2k3uA12 LEU 65 HB3 0.18 -0.01 -0.04 -0.04 1.64 1.72 2k3uA12 LEU 65 HG 0.16 -0.03 -0.26 -0.04 1.64 1.47 2k3uA12 LEU 65 HD13 0.14 -0.01 -0.10 -0.04 0.93 0.92 2k3uA12 LEU 65 HD23 0.03 0.04 -0.16 -0.04 0.89 0.76 2k3uA12 THR 66 H 0.17 0.62 0.09 -0.55 8.28 8.61 2k3uA12 THR 66 HA 0.13 0.08 0.74 -0.75 4.39 4.58 2k3uA12 THR 66 HB 0.11 -0.03 -0.25 -0.04 4.32 4.11 2k3uA12 THR 66 HG23 0.14 -0.01 -0.15 -0.04 1.22 1.15 2k3uA12 GLU 67 H 0.08 0.41 0.18 -0.55 8.60 8.73 2k3uA12 GLU 67 HA 0.02 0.18 0.74 -0.75 4.29 4.48 2k3uA12 GLU 67 HB2 0.03 -0.06 0.09 -0.04 2.09 2.11 2k3uA12 GLU 67 HB3 0.00 -0.09 0.17 -0.04 1.99 2.03 2k3uA12 GLU 67 HG2 -0.01 0.29 0.29 -0.04 2.34 2.86 2k3uA12 GLU 67 HG3 0.04 0.06 0.31 -0.04 2.34 2.71 2k3uA12 ASN 68 H 0.05 -0.02 0.11 -0.55 8.53 8.12 2k3uA12 ASN 68 HA 0.11 -0.13 0.43 -0.75 4.76 4.41 2k3uA12 ASN 68 HB2 0.06 0.24 -0.15 -0.04 2.88 2.99 2k3uA12 ASN 68 HB3 0.08 0.00 0.17 -0.04 2.79 3.01 2k3uA12 ASN 68 HD21 0.03 0.64 0.11 -0.04 7.03 7.77 2k3uA12 ASN 68 HD22 -0.02 -0.06 -0.03 -0.04 7.74 7.59 2k3uA12 LYS 69 H 0.06 0.54 0.02 -0.55 8.42 8.48 2k3uA12 LYS 69 HA 0.06 0.00 0.22 -0.75 4.32 3.85 2k3uA12 LYS 69 HB2 0.02 0.11 -0.11 -0.04 1.87 1.86 2k3uA12 LYS 69 HB3 0.02 -0.02 0.15 -0.04 1.79 1.90 2k3uA12 LYS 69 HG2 0.04 -0.02 -0.08 -0.04 1.46 1.36 2k3uA12 LYS 69 HG3 0.06 -0.13 -0.05 -0.04 1.46 1.30 2k3uA12 LYS 69 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2k3uA12 LYS 69 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 2k3uA12 LYS 69 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.87 2k3uA12 LYS 69 HE3 0.01 0.07 -0.05 -0.04 2.99 2.97 2k3uA12 GLY 70 H 0.07 0.31 -0.68 -0.55 8.43 7.59 2k3uA12 GLY 70 HA2 -0.18 0.11 0.53 -0.51 4.01 3.96 2k3uA12 GLY 70 HA3 0.08 -0.06 0.29 -0.51 4.01 3.81 2k3uA12 TYR 71 H -0.02 0.43 0.34 -0.55 8.29 8.49 2k3uA12 TYR 71 HA 0.00 0.28 0.91 -0.75 4.56 5.00 2k3uA12 TYR 71 HB2 -0.04 -0.01 0.11 -0.04 3.06 3.08 2k3uA12 TYR 71 HB3 -0.10 -0.00 0.17 -0.04 2.98 3.00 2k3uA12 TYR 71 HD2 -0.04 -0.02 -0.22 -0.04 7.15 6.83 2k3uA12 TYR 71 HE2 -0.04 -0.03 -0.10 -0.04 6.85 6.65 2k3uA12 TYR 72 H -0.12 0.52 0.36 -0.55 8.29 8.51 2k3uA12 TYR 72 HA 0.08 0.11 0.66 -0.75 4.56 4.65 2k3uA12 TYR 72 HB2 -0.07 -0.05 0.00 -0.04 3.06 2.90 2k3uA12 TYR 72 HB3 -0.02 -0.02 0.01 -0.04 2.98 2.91 2k3uA12 TYR 72 HD2 0.01 0.06 -0.12 -0.04 7.15 7.05 2k3uA12 TYR 72 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.81 2k3uA12 THR 73 H 0.13 0.23 0.19 -0.55 8.28 8.28 2k3uA12 THR 73 HA -0.11 0.26 1.08 -0.75 4.39 4.87 2k3uA12 THR 73 HB -0.00 -0.00 -0.12 -0.04 4.32 4.15 2k3uA12 THR 73 HG23 0.09 -0.00 0.00 -0.04 1.22 1.27 2k3uA12 VAL 74 H -0.16 0.74 0.38 -0.55 8.24 8.65 2k3uA12 VAL 74 HA 0.04 0.10 0.85 -0.75 4.13 4.36 2k3uA12 VAL 74 HB -0.06 -0.01 -0.04 -0.04 2.12 1.97 2k3uA12 VAL 74 HG13 0.04 0.02 -0.13 -0.04 0.97 0.84 2k3uA12 VAL 74 HG23 -0.02 0.02 -0.30 -0.04 0.95 0.60 2k3uA12 TYR 75 H 0.23 0.18 0.17 -0.55 8.29 8.32 2k3uA12 TYR 75 HA 0.05 0.09 1.00 -0.75 4.56 4.95 2k3uA12 TYR 75 HB2 0.03 0.01 0.20 -0.04 3.06 3.26 2k3uA12 TYR 75 HB3 0.03 0.03 0.11 -0.04 2.98 3.11 2k3uA12 TYR 75 HD2 0.02 0.02 0.01 -0.04 7.15 7.16 2k3uA12 TYR 75 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.76 2k3uA12 LEU 76 H 0.13 0.29 0.18 -0.55 8.37 8.41 2k3uA12 LEU 76 HA 0.12 0.08 0.43 -0.75 4.35 4.22 2k3uA12 LEU 76 HB2 0.19 -0.00 -0.34 -0.04 1.64 1.44 2k3uA12 LEU 76 HB3 0.16 0.06 -0.09 -0.04 1.64 1.72 2k3uA12 LEU 76 HG 0.13 -0.06 -0.18 -0.04 1.64 1.48 2k3uA12 LEU 76 HD13 0.34 -0.01 -0.26 -0.04 0.93 0.97 2k3uA12 LEU 76 HD23 0.16 0.01 -0.15 -0.04 0.89 0.87 2k3uA12 ASN 77 H 0.19 0.23 -0.13 -0.55 8.53 8.27 2k3uA12 ASN 77 HA 0.10 0.09 0.41 -0.75 4.76 4.60 2k3uA12 ASN 77 HB2 0.16 0.03 0.16 -0.04 2.88 3.19 2k3uA12 ASN 77 HB3 0.12 -0.04 -0.00 -0.04 2.79 2.83 2k3uA12 ASN 77 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.95 2k3uA12 ASN 77 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 2k3uA12 THR 78 H 0.10 0.31 -0.52 -0.55 8.28 7.63 2k3uA12 THR 78 HA 0.04 0.13 0.73 -0.75 4.39 4.54 2k3uA12 THR 78 HB 0.03 0.02 0.05 -0.04 4.32 4.38 2k3uA12 THR 78 HG23 0.01 -0.02 -0.19 -0.04 1.22 0.98 2k3uA12 PRO 79 HA 0.04 0.05 0.39 -0.51 4.44 4.40 2k3uA12 PRO 79 HB2 0.02 0.00 -0.04 -0.04 2.28 2.23 2k3uA12 PRO 79 HB3 0.02 0.01 0.08 -0.04 2.02 2.10 2k3uA12 PRO 79 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 2k3uA12 PRO 79 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 2k3uA12 PRO 79 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 2k3uA12 PRO 79 HD3 0.03 0.17 0.19 -0.04 3.65 4.01 2k3uA12 LEU 80 H 0.03 0.10 0.12 -0.55 8.37 8.08 2k3uA12 LEU 80 HA 0.04 0.02 0.40 -0.75 4.35 4.06 2k3uA12 LEU 80 HB2 0.03 0.05 0.07 -0.04 1.64 1.75 2k3uA12 LEU 80 HB3 0.02 -0.00 0.12 -0.04 1.64 1.75 2k3uA12 LEU 80 HG 0.02 -0.00 -0.38 -0.04 1.64 1.23 2k3uA12 LEU 80 HD13 0.02 -0.05 -0.09 -0.04 0.93 0.76 2k3uA12 LEU 80 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2k3uA12 ALA 81 H 0.04 0.12 0.20 -0.55 8.40 8.22 2k3uA12 ALA 81 HA 0.03 0.13 0.52 -0.75 4.34 4.26 2k3uA12 ALA 81 HB3 0.04 0.01 0.15 -0.04 1.41 1.56 2k3uA12 GLU 82 H 0.02 0.25 0.19 -0.55 8.60 8.51 2k3uA12 GLU 82 HA 0.02 0.10 0.35 -0.75 4.29 4.01 2k3uA12 GLU 82 HB2 0.01 0.06 0.06 -0.04 2.09 2.18 2k3uA12 GLU 82 HB3 0.01 0.08 0.12 -0.04 1.99 2.17 2k3uA12 GLU 82 HG2 0.01 -0.01 0.13 -0.04 2.34 2.43 2k3uA12 GLU 82 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.27 2k3uA12 ASP 83 H 0.02 0.06 -0.31 -0.55 8.40 7.63 2k3uA12 ASP 83 HA 0.02 0.16 0.47 -0.75 4.63 4.53 2k3uA12 ASP 83 HB2 0.03 -0.03 0.08 -0.04 2.71 2.75 2k3uA12 ASP 83 HB3 0.04 0.05 0.03 -0.04 2.70 2.77 2k3uA12 ARG 84 H 0.03 0.27 -0.21 -0.55 8.46 8.00 2k3uA12 ARG 84 HA 0.02 0.07 0.48 -0.75 4.34 4.15 2k3uA12 ARG 84 HB2 0.02 0.17 0.11 -0.04 1.90 2.15 2k3uA12 ARG 84 HB3 -0.01 -0.07 -0.02 -0.04 1.80 1.66 2k3uA12 ARG 84 HG2 0.04 0.03 0.03 -0.04 1.67 1.72 2k3uA12 ARG 84 HG3 0.05 -0.04 0.05 -0.04 1.67 1.69 2k3uA12 ARG 84 HD2 0.04 -0.02 0.04 -0.04 3.22 3.23 2k3uA12 ARG 84 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 2k3uA12 LYS 85 H 0.01 0.29 -0.36 -0.55 8.42 7.80 2k3uA12 LYS 85 HA 0.00 -0.11 0.52 -0.75 4.32 3.98 2k3uA12 LYS 85 HB2 0.01 0.21 0.05 -0.04 1.87 2.11 2k3uA12 LYS 85 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 2k3uA12 LYS 85 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 2k3uA12 LYS 85 HG3 0.01 0.04 -0.11 -0.04 1.46 1.35 2k3uA12 LYS 85 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 2k3uA12 LYS 85 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 2k3uA12 LYS 85 HE2 0.01 -0.00 -0.11 -0.04 2.99 2.85 2k3uA12 LYS 85 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2k3uA12 ASN 86 H 0.01 0.20 -0.64 -0.55 8.53 7.56 2k3uA12 ASN 86 HA 0.01 0.13 0.72 -0.75 4.76 4.87 2k3uA12 ASN 86 HB2 0.02 0.07 0.05 -0.04 2.88 2.98 2k3uA12 ASN 86 HB3 0.02 -0.04 0.07 -0.04 2.79 2.80 2k3uA12 ASN 86 HD21 0.01 0.45 -0.02 -0.04 7.03 7.43 2k3uA12 ASN 86 HD22 0.01 -0.05 -0.12 -0.04 7.74 7.54 2k3uA12 VAL 87 H 0.02 0.08 0.14 -0.55 8.24 7.93 2k3uA12 VAL 87 HA 0.05 0.07 0.62 -0.75 4.13 4.12 2k3uA12 VAL 87 HB 0.06 0.06 0.12 -0.04 2.12 2.31 2k3uA12 VAL 87 HG13 0.01 0.00 0.10 -0.04 0.97 1.04 2k3uA12 VAL 87 HG23 0.15 0.04 0.03 -0.04 0.95 1.12 2k3uA12 GLU 88 H 0.06 0.11 0.20 -0.55 8.60 8.43 2k3uA12 GLU 88 HA 0.02 0.23 0.57 -0.75 4.29 4.36 2k3uA12 GLU 88 HB2 0.06 -0.05 0.10 -0.04 2.09 2.16 2k3uA12 GLU 88 HB3 0.04 0.08 -0.02 -0.04 1.99 2.05 2k3uA12 GLU 88 HG2 0.02 0.05 0.00 -0.04 2.34 2.37 2k3uA12 GLU 88 HG3 0.03 0.00 0.09 -0.04 2.34 2.42 2k3uA12 LEU 89 H 0.01 0.61 0.28 -0.55 8.37 8.73 2k3uA12 LEU 89 HA 0.02 -0.03 0.50 -0.75 4.35 4.09 2k3uA12 LEU 89 HB2 0.00 0.06 0.08 -0.04 1.64 1.74 2k3uA12 LEU 89 HB3 0.00 0.07 -0.04 -0.04 1.64 1.63 2k3uA12 LEU 89 HG -0.06 -0.04 -0.40 -0.04 1.64 1.10 2k3uA12 LEU 89 HD13 -0.03 -0.00 -0.20 -0.04 0.93 0.65 2k3uA12 LEU 89 HD23 -0.19 0.00 -0.16 -0.04 0.89 0.50 2k3uA12 LEU 90 H 0.29 0.18 0.21 -0.55 8.37 8.50 2k3uA12 LEU 90 HA 0.09 0.04 0.31 -0.75 4.35 4.04 2k3uA12 LEU 90 HB2 0.21 -0.08 0.15 -0.04 1.64 1.88 2k3uA12 LEU 90 HB3 0.09 0.10 0.04 -0.04 1.64 1.83 2k3uA12 LEU 90 HG 0.15 0.05 0.09 -0.04 1.64 1.89 2k3uA12 LEU 90 HD13 -0.08 0.01 0.04 -0.04 0.93 0.87 2k3uA12 LEU 90 HD23 0.05 0.01 0.06 -0.04 0.89 0.96 2k3uA12 GLY 91 H 0.11 0.10 -0.26 -0.55 8.43 7.83 2k3uA12 GLY 91 HA2 0.04 0.10 0.40 -0.51 4.01 4.04 2k3uA12 GLY 91 HA3 0.06 0.03 0.20 -0.51 4.01 3.78 2k3uA12 LYS 92 H 0.03 0.11 0.17 -0.55 8.42 8.18 2k3uA12 LYS 92 HA 0.03 0.10 0.53 -0.75 4.32 4.23 2k3uA12 LYS 92 HB2 0.02 -0.00 0.10 -0.04 1.87 1.95 2k3uA12 LYS 92 HB3 0.04 0.02 -0.05 -0.04 1.79 1.77 2k3uA12 LYS 92 HG2 0.03 -0.06 -0.12 -0.04 1.46 1.27 2k3uA12 LYS 92 HG3 0.03 -0.07 0.09 -0.04 1.46 1.47 2k3uA12 LYS 92 HD2 0.02 0.01 -0.00 -0.04 1.69 1.67 2k3uA12 LYS 92 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 2k3uA12 LYS 92 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2k3uA12 LYS 92 HE3 0.02 -0.01 0.02 -0.04 2.99 2.99 2k3uA12 MET 93 H 0.03 0.10 0.12 -0.55 8.47 8.18 2k3uA12 MET 93 HA 0.03 0.04 0.20 -0.75 4.52 4.04 2k3uA12 MET 93 HB2 -0.00 -0.03 0.08 -0.04 2.15 2.16 2k3uA12 MET 93 HB3 -0.00 0.01 0.12 -0.04 2.03 2.12 2k3uA12 MET 93 HG2 -0.09 0.03 -0.23 -0.04 2.63 2.30 2k3uA12 MET 93 HG3 -0.05 -0.02 -0.13 -0.04 2.56 2.31 2k3uA12 MET 93 HE3 -0.17 0.00 -0.15 -0.04 2.10 1.74 2k3uA12 TYR 94 H 0.16 0.40 0.19 -0.55 8.29 8.50 2k3uA12 TYR 94 HA -0.02 0.06 -0.20 -0.75 4.56 3.65 2k3uA12 TYR 94 HB2 0.01 -0.10 -0.15 -0.04 3.06 2.78 2k3uA12 TYR 94 HB3 0.02 0.20 -0.03 -0.04 2.98 3.13 2k3uA12 TYR 94 HD2 0.02 -0.01 -0.16 -0.04 7.15 6.95 2k3uA12 TYR 94 HE2 0.01 -0.00 -0.11 -0.04 6.85 6.71 2k3uA12 LYS 95 H -0.00 0.45 -0.02 -0.55 8.42 8.30 2k3uA12 LYS 95 HA -0.36 0.28 0.84 -0.75 4.32 4.33 2k3uA12 LYS 95 HB2 -0.53 -0.04 -0.31 -0.04 1.87 0.94 2k3uA12 LYS 95 HB3 -0.05 -0.07 -0.04 -0.04 1.79 1.58 2k3uA12 LYS 95 HG2 -0.39 -0.07 -0.07 -0.04 1.46 0.89 2k3uA12 LYS 95 HG3 -0.72 0.04 0.08 -0.04 1.46 0.82 2k3uA12 LYS 95 HD2 -0.42 -0.04 -0.03 -0.04 1.69 1.16 2k3uA12 LYS 95 HD3 -0.48 0.12 0.15 -0.04 1.68 1.43 2k3uA12 LYS 95 HE2 -0.78 -0.03 -0.11 -0.04 2.99 2.03 2k3uA12 LYS 95 HE3 -0.20 -0.04 -0.06 -0.04 2.99 2.65 2k3uA12 THR 96 H -0.40 0.60 0.35 -0.55 8.28 8.28 2k3uA12 THR 96 HA -0.12 0.13 0.83 -0.75 4.39 4.48 2k3uA12 THR 96 HB -0.17 -0.03 -0.05 -0.04 4.32 4.02 2k3uA12 THR 96 HG23 -0.54 0.01 -0.12 -0.04 1.22 0.53 2k3uA12 TYR 97 H -0.09 0.74 0.43 -0.55 8.29 8.82 2k3uA12 TYR 97 HA -0.12 0.24 1.02 -0.75 4.56 4.95 2k3uA12 TYR 97 HB2 -0.19 -0.06 0.06 -0.04 3.06 2.83 2k3uA12 TYR 97 HB3 -0.26 0.03 0.12 -0.04 2.98 2.83 2k3uA12 TYR 97 HD2 -0.13 0.08 -0.09 -0.04 7.15 6.97 2k3uA12 TYR 97 HE2 -0.06 0.01 -0.12 -0.04 6.85 6.64 2k3uA12 PHE 98 H 0.03 0.71 0.37 -0.55 8.34 8.90 2k3uA12 PHE 98 HA 0.07 0.15 1.03 -0.75 4.62 5.12 2k3uA12 PHE 98 HB2 -0.03 0.01 -0.03 -0.04 3.15 3.06 2k3uA12 PHE 98 HB3 -0.09 0.00 -0.08 -0.04 3.06 2.86 2k3uA12 PHE 98 HD2 -0.20 0.03 -0.31 -0.04 7.28 6.77 2k3uA12 PHE 98 HE2 -0.18 0.00 -0.26 -0.04 7.38 6.89 2k3uA12 PHE 98 HZ -0.11 -0.01 -0.16 -0.04 7.32 7.00 2k3uA12 PHE 99 H 0.56 0.74 0.39 -0.55 8.34 9.47 2k3uA12 PHE 99 HA 0.24 -0.01 0.76 -0.75 4.62 4.85 2k3uA12 PHE 99 HB2 0.10 -0.05 0.08 -0.04 3.15 3.24 2k3uA12 PHE 99 HB3 0.09 0.13 -0.11 -0.04 3.06 3.13 2k3uA12 PHE 99 HD2 0.03 -0.00 -0.41 -0.04 7.28 6.86 2k3uA12 PHE 99 HE2 -0.04 0.04 -0.34 -0.04 7.38 7.00 2k3uA12 PHE 99 HZ -0.05 0.05 -0.13 -0.04 7.32 7.14 2k3uA12 LYS 100 H 0.13 0.08 0.16 -0.55 8.42 8.24 2k3uA12 LYS 100 HA -0.22 0.21 0.60 -0.75 4.32 4.15 2k3uA12 LYS 100 HB2 -0.07 -0.03 -0.01 -0.04 1.87 1.72 2k3uA12 LYS 100 HB3 -0.18 0.13 0.04 -0.04 1.79 1.73 2k3uA12 LYS 100 HG2 -0.67 0.05 -0.10 -0.04 1.46 0.70 2k3uA12 LYS 100 HG3 -0.79 -0.10 -0.09 -0.04 1.46 0.43 2k3uA12 LYS 100 HD2 -0.08 -0.05 0.04 -0.04 1.69 1.57 2k3uA12 LYS 100 HD3 -0.15 0.06 -0.01 -0.04 1.68 1.53 2k3uA12 LYS 100 HE2 -0.33 0.02 -0.04 -0.04 2.99 2.59 2k3uA12 LYS 100 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 2k3uA12 LYS 101 H -0.05 0.81 0.24 -0.55 8.42 8.86 2k3uA12 LYS 101 HA 0.06 0.02 0.50 -0.75 4.32 4.14 2k3uA12 LYS 101 HB2 0.03 -0.02 0.14 -0.04 1.87 1.98 2k3uA12 LYS 101 HB3 0.04 0.06 -0.02 -0.04 1.79 1.83 2k3uA12 LYS 101 HG2 -0.04 0.06 0.15 -0.04 1.46 1.59 2k3uA12 LYS 101 HG3 -0.01 -0.05 0.13 -0.04 1.46 1.49 2k3uA12 LYS 101 HD2 0.01 -0.05 0.05 -0.04 1.69 1.66 2k3uA12 LYS 101 HD3 0.01 0.14 -0.02 -0.04 1.68 1.77 2k3uA12 LYS 101 HE2 -0.03 -0.08 0.09 -0.04 2.99 2.93 2k3uA12 LYS 101 HE3 -0.01 -0.07 0.04 -0.04 2.99 2.91 2k3uA12 GLY 102 H 0.05 0.52 -0.11 -0.55 8.43 8.34 2k3uA12 GLY 102 HA2 0.03 0.03 0.31 -0.51 4.01 3.86 2k3uA12 GLY 102 HA3 0.01 0.08 0.43 -0.51 4.01 4.03 2k3uA12 GLU 103 H 0.07 0.26 0.21 -0.55 8.60 8.60 2k3uA12 GLU 103 HA 0.09 0.13 0.77 -0.75 4.29 4.52 2k3uA12 GLU 103 HB2 0.08 0.04 -0.29 -0.04 2.09 1.88 2k3uA12 GLU 103 HB3 0.23 -0.01 0.03 -0.04 1.99 2.20 2k3uA12 GLU 103 HG2 0.28 -0.15 -0.05 -0.04 2.34 2.38 2k3uA12 GLU 103 HG3 0.12 0.06 0.18 -0.04 2.34 2.66 2k3uA12 SER 104 H 0.14 0.14 0.16 -0.55 8.46 8.36 2k3uA12 SER 104 HA -0.01 0.13 0.56 -0.75 4.49 4.41 2k3uA12 SER 104 HB2 0.05 0.02 0.02 -0.04 3.95 4.00 2k3uA12 SER 104 HB3 0.01 0.02 0.15 -0.04 3.93 4.06 2k3uA12 LYS 105 H 0.27 0.05 0.07 -0.55 8.42 8.25 2k3uA12 LYS 105 HA 0.29 0.11 0.54 -0.75 4.32 4.51 2k3uA12 LYS 105 HB2 0.11 0.08 -0.01 -0.04 1.87 2.00 2k3uA12 LYS 105 HB3 0.10 -0.03 0.10 -0.04 1.79 1.91 2k3uA12 LYS 105 HG2 0.05 0.06 -0.23 -0.04 1.46 1.31 2k3uA12 LYS 105 HG3 0.07 -0.01 0.01 -0.04 1.46 1.49 2k3uA12 LYS 105 HD2 0.04 0.02 -0.03 -0.04 1.69 1.68 2k3uA12 LYS 105 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.68 2k3uA12 LYS 105 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 2k3uA12 LYS 105 HE3 0.05 0.02 -0.05 -0.04 2.99 2.96 2k3uA12 SER 106 H -0.12 0.15 0.01 -0.55 8.46 7.95 2k3uA12 SER 106 HA -0.55 -0.04 0.16 -0.75 4.49 3.31 2k3uA12 SER 106 HB2 -0.32 0.06 0.10 -0.04 3.95 3.75 2k3uA12 SER 106 HB3 -1.92 -0.07 -0.19 -0.04 3.93 1.71 2k3uA12 SER 107 H 0.06 0.06 0.39 -0.55 8.46 8.43 2k3uA12 SER 107 HA 0.07 0.10 0.59 -0.75 4.49 4.50 2k3uA12 SER 107 HB2 0.08 0.01 0.19 -0.04 3.95 4.19 2k3uA12 SER 107 HB3 0.19 -0.06 0.18 -0.04 3.93 4.19 2k3uA12 TYR 108 H 0.24 0.31 0.07 -0.55 8.29 8.37 2k3uA12 TYR 108 HA -0.02 0.20 0.89 -0.75 4.56 4.88 2k3uA12 TYR 108 HB2 0.07 0.02 -0.11 -0.04 3.06 3.00 2k3uA12 TYR 108 HB3 -0.25 -0.08 -0.01 -0.04 2.98 2.59 2k3uA12 TYR 108 HD2 -0.77 -0.04 -0.06 -0.04 7.15 6.24 2k3uA12 TYR 108 HE2 -0.60 0.05 -0.16 -0.04 6.85 6.09 2k3uA12 VAL 109 H -0.47 0.28 0.21 -0.55 8.24 7.71 2k3uA12 VAL 109 HA -0.31 0.17 0.88 -0.75 4.13 4.12 2k3uA12 VAL 109 HB -0.43 0.04 -0.00 -0.04 2.12 1.68 2k3uA12 VAL 109 HG13 -0.38 0.03 -0.05 -0.04 0.97 0.53 2k3uA12 VAL 109 HG23 -0.14 0.01 -0.11 -0.04 0.95 0.67 2k3uA12 ILE 110 H -0.43 0.66 0.37 -0.55 8.25 8.30 2k3uA12 ILE 110 HA -0.33 0.13 0.88 -0.75 4.18 4.11 2k3uA12 ILE 110 HB -0.35 -0.07 -0.06 -0.04 1.89 1.36 2k3uA12 ILE 110 HG12 -0.81 0.21 -0.46 -0.04 1.49 0.40 2k3uA12 ILE 110 HG13 -0.51 -0.11 -0.49 -0.04 1.21 0.07 2k3uA12 ILE 110 HG23 -0.56 0.05 -0.07 -0.04 0.93 0.30 2k3uA12 ILE 110 HD13 -0.38 0.00 -0.22 -0.04 0.88 0.24 2k3uA12 ASN 111 H -0.19 0.17 0.20 -0.55 8.53 8.16 2k3uA12 ASN 111 HA -0.28 0.23 0.92 -0.75 4.76 4.87 2k3uA12 ASN 111 HB2 -0.10 -0.02 0.10 -0.04 2.88 2.81 2k3uA12 ASN 111 HB3 -0.14 0.05 0.07 -0.04 2.79 2.72 2k3uA12 ASN 111 HD21 -0.29 0.10 0.04 -0.04 7.03 6.84 2k3uA12 ASN 111 HD22 -0.20 -0.03 -0.07 -0.04 7.74 7.40 2k3uA12 GLY 112 H -0.18 0.59 0.25 -0.55 8.43 8.54 2k3uA12 GLY 112 HA2 -0.01 0.03 0.48 -0.51 4.01 4.00 2k3uA12 GLY 112 HA3 -0.04 0.12 0.31 -0.51 4.01 3.89 2k3uA12 PRO 113 HA 0.08 0.02 0.47 -0.51 4.44 4.49 2k3uA12 PRO 113 HB2 0.04 0.01 -0.05 -0.04 2.28 2.25 2k3uA12 PRO 113 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 2k3uA12 PRO 113 HG2 0.04 -0.09 0.07 -0.04 2.03 2.00 2k3uA12 PRO 113 HG3 0.03 0.08 0.06 -0.04 2.03 2.16 2k3uA12 PRO 113 HD2 0.03 0.13 0.17 -0.04 3.68 3.97 2k3uA12 PRO 113 HD3 0.03 0.16 0.16 -0.04 3.65 3.96 2k3uA12 GLY 114 H 0.10 0.09 0.16 -0.55 8.43 8.24 2k3uA12 GLY 114 HA2 0.04 0.02 0.28 -0.51 4.01 3.83 2k3uA12 GLY 114 HA3 0.11 0.12 0.48 -0.51 4.01 4.21 2k3uA12 LYS 115 H 0.16 0.12 0.15 -0.55 8.42 8.30 2k3uA12 LYS 115 HA 0.02 0.06 0.37 -0.75 4.32 4.01 2k3uA12 LYS 115 HB2 -0.05 0.11 -0.15 -0.04 1.87 1.74 2k3uA12 LYS 115 HB3 -0.06 0.03 0.06 -0.04 1.79 1.78 2k3uA12 LYS 115 HG2 0.03 0.04 0.07 -0.04 1.46 1.56 2k3uA12 LYS 115 HG3 0.03 -0.12 -0.01 -0.04 1.46 1.32 2k3uA12 LYS 115 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.66 2k3uA12 LYS 115 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2k3uA12 LYS 115 HE2 -0.01 0.05 -0.09 -0.04 2.99 2.90 2k3uA12 LYS 115 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 2k3uA12 THR 116 H -0.44 0.56 -0.63 -0.55 8.28 7.22 2k3uA12 THR 116 HA -0.68 0.07 0.45 -0.75 4.39 3.48 2k3uA12 THR 116 HB -0.18 0.22 -0.12 -0.04 4.32 4.21 2k3uA12 THR 116 HG23 -0.07 0.03 -0.19 -0.04 1.22 0.96 2k3uA12 ASN 117 H -0.15 0.17 0.09 -0.55 8.53 8.10 2k3uA12 ASN 117 HA 0.02 0.28 0.70 -0.75 4.76 5.00 2k3uA12 ASN 117 HB2 0.06 -0.00 0.06 -0.04 2.88 2.96 2k3uA12 ASN 117 HB3 0.08 -0.01 0.03 -0.04 2.79 2.86 2k3uA12 ASN 117 HD21 0.15 0.56 -0.40 -0.04 7.03 7.30 2k3uA12 ASN 117 HD22 0.32 0.18 -0.37 -0.04 7.74 7.83 2k3uA12 GLU 118 H -0.02 0.10 -0.06 -0.55 8.60 8.07 2k3uA12 GLU 118 HA 0.08 0.09 0.45 -0.75 4.29 4.15 2k3uA12 GLU 118 HB2 0.04 0.04 0.17 -0.04 2.09 2.30 2k3uA12 GLU 118 HB3 0.09 0.08 0.04 -0.04 1.99 2.16 2k3uA12 GLU 118 HG2 0.04 0.05 -0.01 -0.04 2.34 2.38 2k3uA12 GLU 118 HG3 0.03 -0.09 0.02 -0.04 2.34 2.25 2k3uA12 TYR 119 H 0.16 0.24 0.30 -0.55 8.29 8.44 2k3uA12 TYR 119 HA 0.00 0.07 0.37 -0.75 4.56 4.25 2k3uA12 TYR 119 HB2 0.02 -0.01 -0.03 -0.04 3.06 3.00 2k3uA12 TYR 119 HB3 0.07 0.09 -0.24 -0.04 2.98 2.87 2k3uA12 TYR 119 HD2 -0.12 -0.00 0.03 -0.04 7.15 7.02 2k3uA12 TYR 119 HE2 -0.19 0.01 0.01 -0.04 6.85 6.64 2k3uA12 ALA 120 H 0.03 -0.07 -0.45 -0.55 8.40 7.36 2k3uA12 ALA 120 HA -0.03 0.09 0.25 -0.75 4.34 3.90 2k3uA12 ALA 120 HB3 -0.09 0.02 0.10 -0.04 1.41 1.40 2k3uA12 TYR 121 H 0.13 0.40 -0.29 -0.55 8.29 7.98 2k3uA12 TYR 121 HA -0.05 0.20 0.44 -0.75 4.56 4.40 2k3uA12 TYR 121 HB2 0.03 0.19 -0.17 -0.04 3.06 3.06 2k3uA12 TYR 121 HB3 0.09 0.01 -0.03 -0.04 2.98 3.02 2k3uA12 TYR 121 HD2 0.07 0.01 0.00 -0.04 7.15 7.19 2k3uA12 TYR 121 HE2 0.04 -0.01 0.00 -0.04 6.85 6.84