============================================================================= 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 7.148 -1.248 -5.079 -99.200 -91.000 PHE 29 1.000 1.917 -11.336 2.010 -99.200 -91.000 TYR 41 0.840 -8.113 3.075 4.999 -99.200 -91.000 TYR 42 0.840 -6.777 6.026 -2.366 -99.200 -91.000 TYR 45 0.840 -10.766 -7.904 0.396 -99.200 -91.000 TYR 64 0.840 4.273 7.875 5.781 -99.200 -91.000 TYR 67 0.840 0.609 0.636 6.426 -99.200 -91.000 PHE 68 1.000 1.528 -5.067 -0.263 -99.200 -91.000 PHE 69 1.000 -3.636 -5.715 5.902 -99.200 -91.000 TYR 78 0.840 5.777 -7.383 1.647 -99.200 -91.000 TYR 89 0.840 -3.811 19.936 2.322 -99.200 -91.000 TYR 91 0.840 -0.308 23.865 -0.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3uA13 ASN 31 HA -0.00 -0.03 0.22 -0.75 4.76 4.19 2k3uA13 ASN 31 HB2 0.00 -0.09 0.07 -0.04 2.88 2.83 2k3uA13 ASN 31 HB3 0.00 -0.00 -0.04 -0.04 2.79 2.71 2k3uA13 ASN 31 HD21 0.00 0.00 0.00 -0.04 7.03 7.00 2k3uA13 ASN 31 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 2k3uA13 SER 32 H 0.00 0.08 0.07 -0.55 8.46 8.07 2k3uA13 SER 32 HA -0.00 0.06 0.41 -0.75 4.49 4.21 2k3uA13 SER 32 HB2 0.00 0.00 0.09 -0.04 3.95 4.00 2k3uA13 SER 32 HB3 -0.00 0.03 -0.00 -0.04 3.93 3.91 2k3uA13 GLY 33 H -0.00 0.10 0.12 -0.55 8.43 8.11 2k3uA13 GLY 33 HA2 -0.00 0.05 0.37 -0.51 4.01 3.93 2k3uA13 GLY 33 HA3 -0.00 0.09 0.34 -0.51 4.01 3.92 2k3uA13 LEU 34 H -0.00 0.07 0.17 -0.55 8.37 8.06 2k3uA13 LEU 34 HA -0.00 0.18 0.78 -0.75 4.35 4.55 2k3uA13 LEU 34 HB2 -0.00 -0.04 0.11 -0.04 1.64 1.67 2k3uA13 LEU 34 HB3 -0.00 0.08 0.03 -0.04 1.64 1.71 2k3uA13 LEU 34 HG -0.00 -0.05 -0.01 -0.04 1.64 1.53 2k3uA13 LEU 34 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 2k3uA13 LEU 34 HD23 -0.00 0.02 0.01 -0.04 0.89 0.88 2k3uA13 PRO 35 HA -0.00 0.02 0.21 -0.51 4.44 4.16 2k3uA13 PRO 35 HB2 0.00 -0.06 -0.08 -0.04 2.28 2.10 2k3uA13 PRO 35 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 2k3uA13 PRO 35 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2k3uA13 PRO 35 HG3 0.01 0.07 0.06 -0.04 2.03 2.12 2k3uA13 PRO 35 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 2k3uA13 PRO 35 HD3 -0.00 0.21 0.24 -0.04 3.65 4.06 2k3uA13 THR 36 H -0.01 0.14 0.11 -0.55 8.28 7.97 2k3uA13 THR 36 HA -0.01 0.09 0.31 -0.75 4.39 4.02 2k3uA13 THR 36 HB -0.00 0.16 -0.03 -0.04 4.32 4.41 2k3uA13 THR 36 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 2k3uA13 THR 37 H -0.02 0.11 0.10 -0.55 8.28 7.92 2k3uA13 THR 37 HA -0.05 0.40 0.98 -0.75 4.39 4.97 2k3uA13 THR 37 HB -0.02 0.10 -0.11 -0.04 4.32 4.24 2k3uA13 THR 37 HG23 -0.01 0.03 -0.30 -0.04 1.22 0.89 2k3uA13 LEU 38 H -0.10 0.48 0.19 -0.55 8.37 8.39 2k3uA13 LEU 38 HA -0.11 -0.00 0.40 -0.75 4.35 3.87 2k3uA13 LEU 38 HB2 -0.10 0.12 0.21 -0.04 1.64 1.84 2k3uA13 LEU 38 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.46 2k3uA13 LEU 38 HG -0.43 0.04 -0.00 -0.04 1.64 1.21 2k3uA13 LEU 38 HD13 -0.18 0.01 -0.01 -0.04 0.93 0.71 2k3uA13 LEU 38 HD23 -0.26 -0.01 -0.05 -0.04 0.89 0.53 2k3uA13 GLY 39 H -0.03 0.58 -0.21 -0.55 8.43 8.23 2k3uA13 GLY 39 HA2 -0.00 0.03 0.19 -0.51 4.01 3.72 2k3uA13 GLY 39 HA3 -0.01 0.08 0.20 -0.51 4.01 3.77 2k3uA13 LYS 40 H -0.01 0.16 -0.21 -0.55 8.42 7.81 2k3uA13 LYS 40 HA 0.00 0.09 0.39 -0.75 4.32 4.05 2k3uA13 LYS 40 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 2k3uA13 LYS 40 HB3 0.00 0.05 0.03 -0.04 1.79 1.83 2k3uA13 LYS 40 HG2 -0.00 0.05 -0.00 -0.04 1.46 1.46 2k3uA13 LYS 40 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.39 2k3uA13 LYS 40 HD2 -0.00 -0.09 0.00 -0.04 1.69 1.56 2k3uA13 LYS 40 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.67 2k3uA13 LYS 40 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 2k3uA13 LYS 40 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 2k3uA13 LEU 41 H -0.01 0.47 -0.14 -0.55 8.37 8.14 2k3uA13 LEU 41 HA 0.04 0.09 0.57 -0.75 4.35 4.29 2k3uA13 LEU 41 HB2 -0.03 0.05 -0.03 -0.04 1.64 1.59 2k3uA13 LEU 41 HB3 -0.05 0.02 0.02 -0.04 1.64 1.59 2k3uA13 LEU 41 HG 0.02 -0.04 -0.11 -0.04 1.64 1.47 2k3uA13 LEU 41 HD13 0.03 0.01 -0.06 -0.04 0.93 0.86 2k3uA13 LEU 41 HD23 -0.05 -0.00 -0.15 -0.04 0.89 0.65 2k3uA13 ASP 42 H -0.00 0.75 -0.06 -0.55 8.40 8.54 2k3uA13 ASP 42 HA 0.04 -0.02 0.33 -0.75 4.63 4.22 2k3uA13 ASP 42 HB2 -0.00 -0.03 0.06 -0.04 2.71 2.69 2k3uA13 ASP 42 HB3 0.01 0.14 0.12 -0.04 2.70 2.93 2k3uA13 GLU 43 H 0.03 0.39 -0.28 -0.55 8.60 8.19 2k3uA13 GLU 43 HA 0.04 0.04 0.39 -0.75 4.29 4.01 2k3uA13 GLU 43 HB2 0.02 0.10 0.12 -0.04 2.09 2.29 2k3uA13 GLU 43 HB3 0.02 0.06 0.10 -0.04 1.99 2.13 2k3uA13 GLU 43 HG2 0.01 0.00 -0.07 -0.04 2.34 2.24 2k3uA13 GLU 43 HG3 0.02 -0.02 0.05 -0.04 2.34 2.34 2k3uA13 ARG 44 H 0.05 0.35 -0.26 -0.55 8.46 8.05 2k3uA13 ARG 44 HA -0.00 0.04 0.47 -0.75 4.34 4.10 2k3uA13 ARG 44 HB2 0.04 0.13 0.17 -0.04 1.90 2.21 2k3uA13 ARG 44 HB3 0.18 0.04 0.10 -0.04 1.80 2.08 2k3uA13 ARG 44 HG2 -0.27 -0.05 -0.01 -0.04 1.67 1.29 2k3uA13 ARG 44 HG3 -0.12 -0.01 0.06 -0.04 1.67 1.56 2k3uA13 ARG 44 HD2 0.14 -0.01 -0.01 -0.04 3.22 3.31 2k3uA13 ARG 44 HD3 -0.12 -0.00 -0.01 -0.04 3.22 3.05 2k3uA13 LEU 45 H 0.16 0.73 -0.08 -0.55 8.37 8.63 2k3uA13 LEU 45 HA 0.40 -0.01 0.35 -0.75 4.35 4.34 2k3uA13 LEU 45 HB2 0.13 0.06 0.05 -0.04 1.64 1.84 2k3uA13 LEU 45 HB3 0.28 -0.04 -0.09 -0.04 1.64 1.75 2k3uA13 LEU 45 HG 0.11 0.10 -0.06 -0.04 1.64 1.76 2k3uA13 LEU 45 HD13 -0.05 -0.03 -0.21 -0.04 0.93 0.60 2k3uA13 LEU 45 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 2k3uA13 ARG 46 H 0.13 0.65 -0.14 -0.55 8.46 8.54 2k3uA13 ARG 46 HA 0.13 0.01 0.47 -0.75 4.34 4.19 2k3uA13 ARG 46 HB2 0.07 0.11 0.12 -0.04 1.90 2.16 2k3uA13 ARG 46 HB3 0.07 -0.03 0.04 -0.04 1.80 1.83 2k3uA13 ARG 46 HG2 0.12 -0.03 -0.02 -0.04 1.67 1.70 2k3uA13 ARG 46 HG3 0.11 0.06 0.02 -0.04 1.67 1.81 2k3uA13 ARG 46 HD2 0.06 -0.02 -0.06 -0.04 3.22 3.15 2k3uA13 ARG 46 HD3 0.07 0.02 -0.02 -0.04 3.22 3.25 2k3uA13 ASN 47 H 0.07 0.33 -0.43 -0.55 8.53 7.95 2k3uA13 ASN 47 HA 0.00 0.00 0.60 -0.75 4.76 4.61 2k3uA13 ASN 47 HB2 -0.03 0.16 0.23 -0.04 2.88 3.20 2k3uA13 ASN 47 HB3 -0.07 -0.05 0.06 -0.04 2.79 2.68 2k3uA13 ASN 47 HD21 0.00 0.45 0.04 -0.04 7.03 7.48 2k3uA13 ASN 47 HD22 -0.00 -0.09 -0.01 -0.04 7.74 7.59 2k3uA13 TYR 48 H 0.18 0.71 0.11 -0.55 8.29 8.74 2k3uA13 TYR 48 HA -0.03 -0.00 0.35 -0.75 4.56 4.13 2k3uA13 TYR 48 HB2 0.02 0.05 0.08 -0.04 3.06 3.17 2k3uA13 TYR 48 HB3 -0.05 -0.03 -0.03 -0.04 2.98 2.83 2k3uA13 TYR 48 HD2 -0.00 -0.01 -0.28 -0.04 7.15 6.83 2k3uA13 TYR 48 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 2k3uA13 LEU 49 H 0.02 0.48 -0.43 -0.55 8.37 7.90 2k3uA13 LEU 49 HA -0.28 0.02 0.48 -0.75 4.35 3.82 2k3uA13 LEU 49 HB2 -0.08 0.16 0.09 -0.04 1.64 1.77 2k3uA13 LEU 49 HB3 -0.13 -0.00 -0.04 -0.04 1.64 1.42 2k3uA13 LEU 49 HG -0.99 -0.02 -0.10 -0.04 1.64 0.49 2k3uA13 LEU 49 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.82 2k3uA13 LEU 49 HD23 -1.10 -0.03 -0.05 -0.04 0.89 -0.33 2k3uA13 LYS 50 H -0.04 0.37 -0.09 -0.55 8.42 8.11 2k3uA13 LYS 50 HA -0.06 -0.04 0.47 -0.75 4.32 3.94 2k3uA13 LYS 50 HB2 -0.02 0.05 0.15 -0.04 1.87 2.01 2k3uA13 LYS 50 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 2k3uA13 LYS 50 HG2 -0.01 -0.11 0.03 -0.04 1.46 1.33 2k3uA13 LYS 50 HG3 -0.00 0.26 0.14 -0.04 1.46 1.82 2k3uA13 LYS 50 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 2k3uA13 LYS 50 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2k3uA13 LYS 50 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 2k3uA13 LYS 50 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2k3uA13 LYS 51 H -0.03 0.61 0.01 -0.55 8.42 8.46 2k3uA13 LYS 51 HA -0.03 -0.00 0.43 -0.75 4.32 3.97 2k3uA13 LYS 51 HB2 -0.01 0.05 0.03 -0.04 1.87 1.90 2k3uA13 LYS 51 HB3 -0.02 -0.03 -0.08 -0.04 1.79 1.63 2k3uA13 LYS 51 HG2 -0.05 -0.03 0.01 -0.04 1.46 1.35 2k3uA13 LYS 51 HG3 -0.10 -0.05 -0.10 -0.04 1.46 1.17 2k3uA13 LYS 51 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.56 2k3uA13 LYS 51 HD3 -0.04 0.01 0.03 -0.04 1.68 1.64 2k3uA13 LYS 51 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.87 2k3uA13 LYS 51 HE3 -0.09 -0.02 -0.03 -0.04 2.99 2.82 2k3uA13 GLY 52 H -0.02 0.30 -0.46 -0.55 8.43 7.70 2k3uA13 GLY 52 HA2 0.02 0.09 0.41 -0.51 4.01 4.02 2k3uA13 GLY 52 HA3 0.11 0.04 0.24 -0.51 4.01 3.89 2k3uA13 THR 53 H -0.18 0.40 -0.06 -0.55 8.28 7.90 2k3uA13 THR 53 HA -0.22 0.11 0.82 -0.75 4.39 4.35 2k3uA13 THR 53 HB -0.23 -0.16 -0.01 -0.04 4.32 3.88 2k3uA13 THR 53 HG23 -1.41 0.02 -0.13 -0.04 1.22 -0.34 2k3uA13 LYS 54 H -0.07 0.11 0.11 -0.55 8.42 8.01 2k3uA13 LYS 54 HA -0.03 0.17 0.51 -0.75 4.32 4.21 2k3uA13 LYS 54 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.86 2k3uA13 LYS 54 HB3 -0.02 0.02 0.10 -0.04 1.79 1.84 2k3uA13 LYS 54 HG2 -0.02 -0.01 0.08 -0.04 1.46 1.47 2k3uA13 LYS 54 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 2k3uA13 LYS 54 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 2k3uA13 LYS 54 HD3 -0.03 0.03 -0.17 -0.04 1.68 1.48 2k3uA13 LYS 54 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 2k3uA13 LYS 54 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.92 2k3uA13 ASN 55 H -0.02 0.07 -0.17 -0.55 8.53 7.86 2k3uA13 ASN 55 HA -0.00 0.12 0.55 -0.75 4.76 4.67 2k3uA13 ASN 55 HB2 0.00 -0.09 0.03 -0.04 2.88 2.78 2k3uA13 ASN 55 HB3 -0.01 0.15 0.02 -0.04 2.79 2.92 2k3uA13 ASN 55 HD21 -0.02 -0.06 0.01 -0.04 7.03 6.92 2k3uA13 ASN 55 HD22 -0.03 0.03 0.01 -0.04 7.74 7.71 2k3uA13 SER 56 H 0.00 0.30 0.02 -0.55 8.46 8.23 2k3uA13 SER 56 HA 0.15 0.08 0.33 -0.75 4.49 4.29 2k3uA13 SER 56 HB2 0.02 0.02 -0.06 -0.04 3.95 3.90 2k3uA13 SER 56 HB3 -0.06 0.15 -0.21 -0.04 3.93 3.78 2k3uA13 ALA 57 H 0.05 0.07 -0.29 -0.55 8.40 7.69 2k3uA13 ALA 57 HA 0.06 0.12 0.22 -0.75 4.34 3.99 2k3uA13 ALA 57 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 2k3uA13 GLN 58 H 0.01 0.19 -0.41 -0.55 8.47 7.71 2k3uA13 GLN 58 HA -0.07 0.09 0.46 -0.75 4.36 4.09 2k3uA13 GLN 58 HB2 -0.23 -0.06 0.12 -0.04 2.15 1.94 2k3uA13 GLN 58 HB3 -0.12 0.00 0.06 -0.04 2.02 1.92 2k3uA13 GLN 58 HG2 -0.16 0.20 0.01 -0.04 2.40 2.41 2k3uA13 GLN 58 HG3 -1.12 -0.06 -0.21 -0.04 2.39 0.95 2k3uA13 GLN 58 HE21 0.02 0.30 0.08 -0.04 6.97 7.33 2k3uA13 GLN 58 HE22 -0.05 -0.05 0.02 -0.04 7.69 7.56 2k3uA13 PHE 59 H 0.18 0.44 -0.24 -0.55 8.34 8.17 2k3uA13 PHE 59 HA 0.11 0.01 0.61 -0.75 4.62 4.60 2k3uA13 PHE 59 HB2 0.06 0.18 0.08 -0.04 3.15 3.43 2k3uA13 PHE 59 HB3 0.19 -0.02 -0.03 -0.04 3.06 3.16 2k3uA13 PHE 59 HD2 0.07 0.06 -0.17 -0.04 7.28 7.19 2k3uA13 PHE 59 HE2 -0.05 -0.00 -0.19 -0.04 7.38 7.10 2k3uA13 PHE 59 HZ -0.12 0.02 -0.12 -0.04 7.32 7.05 2k3uA13 GLU 60 H 0.32 0.59 0.39 -0.55 8.60 9.36 2k3uA13 GLU 60 HA 0.18 0.15 0.72 -0.75 4.29 4.59 2k3uA13 GLU 60 HB2 0.12 0.04 -0.12 -0.04 2.09 2.08 2k3uA13 GLU 60 HB3 0.16 0.14 -0.22 -0.04 1.99 2.03 2k3uA13 GLU 60 HG2 0.25 0.03 -0.16 -0.04 2.34 2.42 2k3uA13 GLU 60 HG3 0.21 -0.07 0.08 -0.04 2.34 2.53 2k3uA13 LYS 61 H 0.32 0.34 0.37 -0.55 8.42 8.90 2k3uA13 LYS 61 HA 0.09 0.08 0.78 -0.75 4.32 4.52 2k3uA13 LYS 61 HB2 -0.44 0.06 0.09 -0.04 1.87 1.54 2k3uA13 LYS 61 HB3 -0.16 0.01 -0.11 -0.04 1.79 1.48 2k3uA13 LYS 61 HG2 0.04 -0.04 -0.03 -0.04 1.46 1.39 2k3uA13 LYS 61 HG3 -0.27 0.01 -0.24 -0.04 1.46 0.92 2k3uA13 LYS 61 HD2 -0.58 -0.01 -0.09 -0.04 1.69 0.97 2k3uA13 LYS 61 HD3 -0.20 -0.02 -0.09 -0.04 1.68 1.33 2k3uA13 LYS 61 HE2 -0.39 0.07 0.00 -0.04 2.99 2.64 2k3uA13 LYS 61 HE3 -1.03 -0.07 -0.06 -0.04 2.99 1.79 2k3uA13 MET 62 H -0.06 0.59 0.40 -0.55 8.47 8.85 2k3uA13 MET 62 HA 0.07 0.21 0.87 -0.75 4.52 4.91 2k3uA13 MET 62 HB2 -0.96 0.02 0.05 -0.04 2.15 1.22 2k3uA13 MET 62 HB3 -0.31 0.01 -0.15 -0.04 2.03 1.55 2k3uA13 MET 62 HG2 -0.05 0.08 -0.07 -0.04 2.63 2.55 2k3uA13 MET 62 HG3 -0.18 -0.05 -0.21 -0.04 2.56 2.08 2k3uA13 MET 62 HE3 0.02 -0.00 -0.12 -0.04 2.10 1.95 2k3uA13 VAL 63 H -0.12 0.71 0.41 -0.55 8.24 8.69 2k3uA13 VAL 63 HA -0.16 0.26 0.94 -0.75 4.13 4.42 2k3uA13 VAL 63 HB -0.16 -0.01 -0.09 -0.04 2.12 1.82 2k3uA13 VAL 63 HG13 0.09 0.02 -0.02 -0.04 0.97 1.02 2k3uA13 VAL 63 HG23 -0.65 -0.00 -0.22 -0.04 0.95 0.03 2k3uA13 ILE 64 H -0.10 0.69 0.34 -0.55 8.25 8.63 2k3uA13 ILE 64 HA -0.04 0.17 0.88 -0.75 4.18 4.43 2k3uA13 ILE 64 HB 0.07 -0.01 0.14 -0.04 1.89 2.04 2k3uA13 ILE 64 HG12 -0.13 0.03 -0.15 -0.04 1.49 1.20 2k3uA13 ILE 64 HG13 -0.14 -0.08 -0.29 -0.04 1.21 0.66 2k3uA13 ILE 64 HG23 -0.00 -0.00 -0.20 -0.04 0.93 0.68 2k3uA13 ILE 64 HD13 -0.08 -0.00 -0.13 -0.04 0.88 0.63 2k3uA13 LEU 65 H 0.07 0.77 0.41 -0.55 8.37 9.07 2k3uA13 LEU 65 HA 0.14 0.31 0.91 -0.75 4.35 4.96 2k3uA13 LEU 65 HB2 0.22 -0.07 0.13 -0.04 1.64 1.89 2k3uA13 LEU 65 HB3 0.20 0.06 0.04 -0.04 1.64 1.89 2k3uA13 LEU 65 HG 0.15 -0.01 -0.20 -0.04 1.64 1.54 2k3uA13 LEU 65 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.86 2k3uA13 LEU 65 HD23 0.01 0.03 -0.16 -0.04 0.89 0.73 2k3uA13 THR 66 H 0.17 0.52 0.18 -0.55 8.28 8.60 2k3uA13 THR 66 HA 0.15 0.04 0.88 -0.75 4.39 4.70 2k3uA13 THR 66 HB 0.11 0.03 -0.34 -0.04 4.32 4.09 2k3uA13 THR 66 HG23 0.18 -0.02 -0.36 -0.04 1.22 0.98 2k3uA13 GLU 67 H 0.08 0.48 0.15 -0.55 8.60 8.76 2k3uA13 GLU 67 HA 0.02 0.12 0.65 -0.75 4.29 4.32 2k3uA13 GLU 67 HB2 0.01 -0.08 0.04 -0.04 2.09 2.01 2k3uA13 GLU 67 HB3 -0.02 -0.13 0.11 -0.04 1.99 1.90 2k3uA13 GLU 67 HG2 -0.04 0.26 0.23 -0.04 2.34 2.74 2k3uA13 GLU 67 HG3 0.02 0.07 0.21 -0.04 2.34 2.59 2k3uA13 ASN 68 H 0.06 -0.03 0.11 -0.55 8.53 8.12 2k3uA13 ASN 68 HA 0.23 -0.08 0.41 -0.75 4.76 4.57 2k3uA13 ASN 68 HB2 0.10 0.19 -0.18 -0.04 2.88 2.95 2k3uA13 ASN 68 HB3 0.20 0.01 0.15 -0.04 2.79 3.11 2k3uA13 ASN 68 HD21 0.02 0.64 0.07 -0.04 7.03 7.72 2k3uA13 ASN 68 HD22 -0.08 -0.02 -0.09 -0.04 7.74 7.52 2k3uA13 LYS 69 H 0.09 0.47 0.02 -0.55 8.42 8.45 2k3uA13 LYS 69 HA 0.07 0.02 0.28 -0.75 4.32 3.93 2k3uA13 LYS 69 HB2 0.04 0.09 -0.11 -0.04 1.87 1.84 2k3uA13 LYS 69 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 2k3uA13 LYS 69 HG2 0.05 -0.03 -0.05 -0.04 1.46 1.39 2k3uA13 LYS 69 HG3 0.08 -0.10 -0.03 -0.04 1.46 1.36 2k3uA13 LYS 69 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 2k3uA13 LYS 69 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2k3uA13 LYS 69 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.87 2k3uA13 LYS 69 HE3 0.04 -0.07 -0.05 -0.04 2.99 2.87 2k3uA13 GLY 70 H 0.09 0.27 -0.51 -0.55 8.43 7.73 2k3uA13 GLY 70 HA2 -0.13 0.08 0.65 -0.51 4.01 4.10 2k3uA13 GLY 70 HA3 0.09 -0.07 0.26 -0.51 4.01 3.78 2k3uA13 TYR 71 H -0.48 0.25 0.20 -0.55 8.29 7.71 2k3uA13 TYR 71 HA -0.06 0.20 0.70 -0.75 4.56 4.65 2k3uA13 TYR 71 HB2 -0.08 0.07 -0.11 -0.04 3.06 2.90 2k3uA13 TYR 71 HB3 -0.16 0.02 0.09 -0.04 2.98 2.89 2k3uA13 TYR 71 HD2 -0.09 -0.00 -0.16 -0.04 7.15 6.87 2k3uA13 TYR 71 HE2 -0.07 -0.01 -0.07 -0.04 6.85 6.66 2k3uA13 TYR 72 H -0.09 0.51 0.24 -0.55 8.29 8.40 2k3uA13 TYR 72 HA 0.01 0.13 0.86 -0.75 4.56 4.80 2k3uA13 TYR 72 HB2 -0.06 -0.06 0.12 -0.04 3.06 3.02 2k3uA13 TYR 72 HB3 -0.02 0.03 0.03 -0.04 2.98 2.98 2k3uA13 TYR 72 HD2 0.01 0.10 -0.07 -0.04 7.15 7.15 2k3uA13 TYR 72 HE2 0.04 0.01 -0.07 -0.04 6.85 6.79 2k3uA13 THR 73 H 0.00 0.19 0.18 -0.55 8.28 8.10 2k3uA13 THR 73 HA -0.17 0.22 1.12 -0.75 4.39 4.80 2k3uA13 THR 73 HB -0.24 -0.02 0.04 -0.04 4.32 4.05 2k3uA13 THR 73 HG23 -0.02 -0.00 0.03 -0.04 1.22 1.19 2k3uA13 VAL 74 H -0.17 0.79 0.38 -0.55 8.24 8.70 2k3uA13 VAL 74 HA -0.01 0.07 0.82 -0.75 4.13 4.26 2k3uA13 VAL 74 HB -0.05 -0.01 0.01 -0.04 2.12 2.02 2k3uA13 VAL 74 HG13 0.03 0.00 -0.19 -0.04 0.97 0.78 2k3uA13 VAL 74 HG23 -0.01 -0.01 -0.30 -0.04 0.95 0.59 2k3uA13 TYR 75 H 0.13 0.15 0.17 -0.55 8.29 8.20 2k3uA13 TYR 75 HA 0.05 0.08 0.95 -0.75 4.56 4.89 2k3uA13 TYR 75 HB2 0.02 0.01 0.16 -0.04 3.06 3.21 2k3uA13 TYR 75 HB3 0.03 -0.02 0.10 -0.04 2.98 3.05 2k3uA13 TYR 75 HD2 0.02 0.08 0.05 -0.04 7.15 7.25 2k3uA13 TYR 75 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 2k3uA13 LEU 76 H 0.22 0.66 0.33 -0.55 8.37 9.03 2k3uA13 LEU 76 HA 0.13 0.17 0.59 -0.75 4.35 4.48 2k3uA13 LEU 76 HB2 0.21 0.01 -0.29 -0.04 1.64 1.52 2k3uA13 LEU 76 HB3 0.17 0.05 -0.06 -0.04 1.64 1.75 2k3uA13 LEU 76 HG 0.16 -0.06 -0.28 -0.04 1.64 1.43 2k3uA13 LEU 76 HD13 0.35 -0.01 -0.29 -0.04 0.93 0.94 2k3uA13 LEU 76 HD23 0.16 0.01 -0.18 -0.04 0.89 0.85 2k3uA13 ASN 77 H 0.19 0.16 0.13 -0.55 8.53 8.46 2k3uA13 ASN 77 HA 0.08 0.11 0.51 -0.75 4.76 4.71 2k3uA13 ASN 77 HB2 0.04 -0.05 0.04 -0.04 2.88 2.88 2k3uA13 ASN 77 HB3 0.03 -0.00 0.13 -0.04 2.79 2.90 2k3uA13 ASN 77 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.02 2k3uA13 ASN 77 HD22 0.06 -0.05 0.06 -0.04 7.74 7.77 2k3uA13 THR 78 H 0.10 0.15 -0.70 -0.55 8.28 7.28 2k3uA13 THR 78 HA 0.04 0.15 0.74 -0.75 4.39 4.56 2k3uA13 THR 78 HB 0.04 0.08 0.01 -0.04 4.32 4.41 2k3uA13 THR 78 HG23 -0.00 -0.03 -0.19 -0.04 1.22 0.96 2k3uA13 PRO 79 HA 0.04 0.08 0.57 -0.51 4.44 4.63 2k3uA13 PRO 79 HB2 0.03 0.01 -0.10 -0.04 2.28 2.17 2k3uA13 PRO 79 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 2k3uA13 PRO 79 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 2k3uA13 PRO 79 HG3 0.03 0.07 0.04 -0.04 2.03 2.12 2k3uA13 PRO 79 HD2 0.03 0.06 0.17 -0.04 3.68 3.89 2k3uA13 PRO 79 HD3 0.03 0.18 0.17 -0.04 3.65 3.99 2k3uA13 LEU 80 H 0.04 0.11 0.10 -0.55 8.37 8.06 2k3uA13 LEU 80 HA 0.04 0.08 0.58 -0.75 4.35 4.30 2k3uA13 LEU 80 HB2 0.02 -0.01 0.01 -0.04 1.64 1.62 2k3uA13 LEU 80 HB3 0.03 0.05 0.06 -0.04 1.64 1.73 2k3uA13 LEU 80 HG 0.02 -0.00 -0.45 -0.04 1.64 1.17 2k3uA13 LEU 80 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 2k3uA13 LEU 80 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 2k3uA13 ALA 81 H 0.04 0.15 0.16 -0.55 8.40 8.20 2k3uA13 ALA 81 HA 0.02 0.10 0.61 -0.75 4.34 4.33 2k3uA13 ALA 81 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 2k3uA13 GLU 82 H 0.02 0.23 0.17 -0.55 8.60 8.47 2k3uA13 GLU 82 HA 0.01 0.10 0.16 -0.75 4.29 3.81 2k3uA13 GLU 82 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 2k3uA13 GLU 82 HB3 0.01 0.09 0.12 -0.04 1.99 2.17 2k3uA13 GLU 82 HG2 0.01 -0.02 -0.10 -0.04 2.34 2.19 2k3uA13 GLU 82 HG3 0.01 0.06 -0.01 -0.04 2.34 2.36 2k3uA13 ASP 83 H 0.02 0.13 -0.32 -0.55 8.40 7.67 2k3uA13 ASP 83 HA 0.01 0.12 0.43 -0.75 4.63 4.43 2k3uA13 ASP 83 HB2 0.02 0.01 0.05 -0.04 2.71 2.75 2k3uA13 ASP 83 HB3 0.02 0.04 0.05 -0.04 2.70 2.77 2k3uA13 ARG 84 H 0.01 0.45 -0.26 -0.55 8.46 8.11 2k3uA13 ARG 84 HA -0.01 0.06 0.49 -0.75 4.34 4.12 2k3uA13 ARG 84 HB2 0.00 0.20 -0.00 -0.04 1.90 2.06 2k3uA13 ARG 84 HB3 -0.02 -0.09 -0.09 -0.04 1.80 1.56 2k3uA13 ARG 84 HG2 0.01 -0.01 0.04 -0.04 1.67 1.66 2k3uA13 ARG 84 HG3 0.02 -0.03 0.06 -0.04 1.67 1.68 2k3uA13 ARG 84 HD2 0.02 0.00 0.05 -0.04 3.22 3.26 2k3uA13 ARG 84 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.15 2k3uA13 LYS 85 H 0.00 0.47 -0.42 -0.55 8.42 7.91 2k3uA13 LYS 85 HA -0.01 -0.14 0.55 -0.75 4.32 3.97 2k3uA13 LYS 85 HB2 0.00 0.22 0.10 -0.04 1.87 2.16 2k3uA13 LYS 85 HB3 0.00 -0.00 0.09 -0.04 1.79 1.84 2k3uA13 LYS 85 HG2 0.00 -0.07 0.01 -0.04 1.46 1.36 2k3uA13 LYS 85 HG3 0.01 -0.05 -0.00 -0.04 1.46 1.38 2k3uA13 LYS 85 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 2k3uA13 LYS 85 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2k3uA13 LYS 85 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2k3uA13 LYS 85 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2k3uA13 ASN 86 H 0.00 0.28 -0.44 -0.55 8.53 7.82 2k3uA13 ASN 86 HA 0.00 0.16 0.75 -0.75 4.76 4.91 2k3uA13 ASN 86 HB2 0.01 0.08 0.10 -0.04 2.88 3.03 2k3uA13 ASN 86 HB3 0.01 -0.01 0.05 -0.04 2.79 2.80 2k3uA13 ASN 86 HD21 0.01 0.04 -0.02 -0.04 7.03 7.01 2k3uA13 ASN 86 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.62 2k3uA13 VAL 87 H -0.00 0.15 0.03 -0.55 8.24 7.87 2k3uA13 VAL 87 HA 0.02 0.05 0.43 -0.75 4.13 3.87 2k3uA13 VAL 87 HB 0.02 0.03 0.10 -0.04 2.12 2.23 2k3uA13 VAL 87 HG13 -0.06 0.01 0.11 -0.04 0.97 0.98 2k3uA13 VAL 87 HG23 0.06 0.04 -0.04 -0.04 0.95 0.97 2k3uA13 GLU 88 H 0.02 0.14 0.26 -0.55 8.60 8.47 2k3uA13 GLU 88 HA -0.01 0.18 0.89 -0.75 4.29 4.60 2k3uA13 GLU 88 HB2 0.02 -0.05 0.16 -0.04 2.09 2.18 2k3uA13 GLU 88 HB3 0.02 0.11 0.06 -0.04 1.99 2.14 2k3uA13 GLU 88 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 2k3uA13 GLU 88 HG3 0.01 0.05 0.07 -0.04 2.34 2.43 2k3uA13 LEU 89 H -0.02 0.69 0.30 -0.55 8.37 8.80 2k3uA13 LEU 89 HA 0.00 -0.03 0.38 -0.75 4.35 3.94 2k3uA13 LEU 89 HB2 -0.01 0.07 0.03 -0.04 1.64 1.70 2k3uA13 LEU 89 HB3 0.02 -0.00 -0.00 -0.04 1.64 1.62 2k3uA13 LEU 89 HG -0.12 -0.02 -0.26 -0.04 1.64 1.20 2k3uA13 LEU 89 HD13 -0.06 -0.02 -0.25 -0.04 0.93 0.56 2k3uA13 LEU 89 HD23 -0.44 -0.01 -0.13 -0.04 0.89 0.27 2k3uA13 LEU 90 H 0.30 0.05 0.13 -0.55 8.37 8.31 2k3uA13 LEU 90 HA 0.11 0.11 0.47 -0.75 4.35 4.29 2k3uA13 LEU 90 HB2 0.19 -0.12 0.12 -0.04 1.64 1.79 2k3uA13 LEU 90 HB3 0.12 0.13 0.05 -0.04 1.64 1.89 2k3uA13 LEU 90 HG 0.19 -0.03 0.06 -0.04 1.64 1.82 2k3uA13 LEU 90 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2k3uA13 LEU 90 HD23 0.09 0.01 0.05 -0.04 0.89 1.00 2k3uA13 GLY 91 H 0.11 0.05 -0.20 -0.55 8.43 7.84 2k3uA13 GLY 91 HA2 0.03 0.15 0.39 -0.51 4.01 4.07 2k3uA13 GLY 91 HA3 0.05 0.01 0.13 -0.51 4.01 3.68 2k3uA13 LYS 92 H 0.01 0.16 0.11 -0.55 8.42 8.16 2k3uA13 LYS 92 HA 0.02 0.09 0.48 -0.75 4.32 4.16 2k3uA13 LYS 92 HB2 -0.00 0.04 0.10 -0.04 1.87 1.97 2k3uA13 LYS 92 HB3 0.02 0.02 -0.09 -0.04 1.79 1.69 2k3uA13 LYS 92 HG2 0.01 0.22 -0.12 -0.04 1.46 1.52 2k3uA13 LYS 92 HG3 0.02 -0.08 -0.09 -0.04 1.46 1.27 2k3uA13 LYS 92 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 2k3uA13 LYS 92 HD3 -0.00 0.03 0.01 -0.04 1.68 1.67 2k3uA13 LYS 92 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 2k3uA13 LYS 92 HE3 0.01 -0.04 0.02 -0.04 2.99 2.95 2k3uA13 MET 93 H 0.03 0.16 0.06 -0.55 8.47 8.17 2k3uA13 MET 93 HA 0.06 0.07 0.35 -0.75 4.52 4.24 2k3uA13 MET 93 HB2 0.00 0.01 0.02 -0.04 2.15 2.14 2k3uA13 MET 93 HB3 0.01 -0.01 0.05 -0.04 2.03 2.03 2k3uA13 MET 93 HG2 -0.06 -0.01 -0.52 -0.04 2.63 2.00 2k3uA13 MET 93 HG3 -0.03 0.04 -0.21 -0.04 2.56 2.32 2k3uA13 MET 93 HE3 -0.19 0.01 -0.24 -0.04 2.10 1.64 2k3uA13 TYR 94 H 0.16 0.50 0.44 -0.55 8.29 8.83 2k3uA13 TYR 94 HA -0.02 -0.04 0.81 -0.75 4.56 4.56 2k3uA13 TYR 94 HB2 0.02 0.05 -0.15 -0.04 3.06 2.94 2k3uA13 TYR 94 HB3 0.04 0.10 -0.07 -0.04 2.98 3.01 2k3uA13 TYR 94 HD2 0.02 -0.00 -0.11 -0.04 7.15 7.02 2k3uA13 TYR 94 HE2 0.02 0.01 -0.10 -0.04 6.85 6.74 2k3uA13 LYS 95 H -0.01 0.51 0.29 -0.55 8.42 8.65 2k3uA13 LYS 95 HA -0.34 0.23 0.89 -0.75 4.32 4.34 2k3uA13 LYS 95 HB2 -0.34 -0.07 -0.06 -0.04 1.87 1.36 2k3uA13 LYS 95 HB3 -0.95 0.05 -0.03 -0.04 1.79 0.82 2k3uA13 LYS 95 HG2 -0.53 0.06 0.03 -0.04 1.46 0.97 2k3uA13 LYS 95 HG3 -1.18 -0.09 -0.52 -0.04 1.46 -0.37 2k3uA13 LYS 95 HD2 -0.42 -0.04 -0.12 -0.04 1.69 1.07 2k3uA13 LYS 95 HD3 -0.52 0.02 -0.09 -0.04 1.68 1.05 2k3uA13 LYS 95 HE2 -0.33 0.02 -0.06 -0.04 2.99 2.58 2k3uA13 LYS 95 HE3 -0.88 -0.02 -0.11 -0.04 2.99 1.94 2k3uA13 THR 96 H -0.42 0.76 0.41 -0.55 8.28 8.48 2k3uA13 THR 96 HA -0.15 0.21 0.96 -0.75 4.39 4.65 2k3uA13 THR 96 HB -0.17 -0.00 0.01 -0.04 4.32 4.12 2k3uA13 THR 96 HG23 -0.67 0.01 -0.15 -0.04 1.22 0.37 2k3uA13 TYR 97 H -0.12 0.68 0.38 -0.55 8.29 8.68 2k3uA13 TYR 97 HA -0.22 0.22 0.99 -0.75 4.56 4.80 2k3uA13 TYR 97 HB2 -0.14 -0.02 0.14 -0.04 3.06 2.99 2k3uA13 TYR 97 HB3 -0.32 -0.00 0.05 -0.04 2.98 2.66 2k3uA13 TYR 97 HD2 -0.14 0.10 -0.08 -0.04 7.15 6.99 2k3uA13 TYR 97 HE2 -0.10 0.01 -0.11 -0.04 6.85 6.61 2k3uA13 PHE 98 H -0.06 0.80 0.38 -0.55 8.34 8.90 2k3uA13 PHE 98 HA 0.06 0.19 1.00 -0.75 4.62 5.12 2k3uA13 PHE 98 HB2 -0.03 0.02 -0.04 -0.04 3.15 3.06 2k3uA13 PHE 98 HB3 -0.03 0.02 -0.07 -0.04 3.06 2.94 2k3uA13 PHE 98 HD2 -0.21 0.05 -0.26 -0.04 7.28 6.82 2k3uA13 PHE 98 HE2 -0.17 0.01 -0.24 -0.04 7.38 6.94 2k3uA13 PHE 98 HZ -0.08 -0.01 -0.16 -0.04 7.32 7.03 2k3uA13 PHE 99 H 0.63 0.64 0.34 -0.55 8.34 9.40 2k3uA13 PHE 99 HA 0.26 -0.01 0.85 -0.75 4.62 4.96 2k3uA13 PHE 99 HB2 0.12 -0.00 0.02 -0.04 3.15 3.24 2k3uA13 PHE 99 HB3 0.10 0.04 -0.19 -0.04 3.06 2.97 2k3uA13 PHE 99 HD2 0.06 -0.01 -0.43 -0.04 7.28 6.85 2k3uA13 PHE 99 HE2 -0.04 0.02 -0.29 -0.04 7.38 7.02 2k3uA13 PHE 99 HZ -0.08 0.03 -0.16 -0.04 7.32 7.06 2k3uA13 LYS 100 H 0.11 0.07 0.17 -0.55 8.42 8.22 2k3uA13 LYS 100 HA -0.29 0.20 0.61 -0.75 4.32 4.08 2k3uA13 LYS 100 HB2 -0.08 -0.04 0.06 -0.04 1.87 1.77 2k3uA13 LYS 100 HB3 -0.19 0.12 0.14 -0.04 1.79 1.83 2k3uA13 LYS 100 HG2 -0.60 0.04 -0.03 -0.04 1.46 0.83 2k3uA13 LYS 100 HG3 -0.83 -0.09 -0.04 -0.04 1.46 0.45 2k3uA13 LYS 100 HD2 -0.08 -0.06 0.07 -0.04 1.69 1.59 2k3uA13 LYS 100 HD3 -0.13 0.05 0.03 -0.04 1.68 1.58 2k3uA13 LYS 100 HE2 -0.22 0.02 -0.01 -0.04 2.99 2.73 2k3uA13 LYS 100 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.84 2k3uA13 LYS 101 H -0.06 0.73 0.33 -0.55 8.42 8.87 2k3uA13 LYS 101 HA 0.06 -0.05 0.53 -0.75 4.32 4.11 2k3uA13 LYS 101 HB2 -0.01 -0.01 0.22 -0.04 1.87 2.03 2k3uA13 LYS 101 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 2k3uA13 LYS 101 HG2 0.04 -0.05 0.01 -0.04 1.46 1.42 2k3uA13 LYS 101 HG3 0.02 0.15 -0.10 -0.04 1.46 1.50 2k3uA13 LYS 101 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.67 2k3uA13 LYS 101 HD3 0.01 -0.06 0.02 -0.04 1.68 1.62 2k3uA13 LYS 101 HE2 0.04 -0.07 -0.00 -0.04 2.99 2.92 2k3uA13 LYS 101 HE3 0.04 0.23 -0.01 -0.04 2.99 3.21 2k3uA13 GLY 102 H 0.06 0.13 0.23 -0.55 8.43 8.31 2k3uA13 GLY 102 HA2 0.03 -0.00 0.31 -0.51 4.01 3.84 2k3uA13 GLY 102 HA3 0.02 0.13 0.59 -0.51 4.01 4.25 2k3uA13 GLU 103 H 0.08 0.56 -0.16 -0.55 8.60 8.53 2k3uA13 GLU 103 HA 0.08 0.10 0.61 -0.75 4.29 4.33 2k3uA13 GLU 103 HB2 0.08 0.05 -0.06 -0.04 2.09 2.12 2k3uA13 GLU 103 HB3 0.21 -0.03 0.06 -0.04 1.99 2.19 2k3uA13 GLU 103 HG2 0.32 -0.16 -0.18 -0.04 2.34 2.28 2k3uA13 GLU 103 HG3 0.13 0.05 0.09 -0.04 2.34 2.56 2k3uA13 SER 104 H 0.11 0.18 0.11 -0.55 8.46 8.31 2k3uA13 SER 104 HA -0.13 0.12 0.53 -0.75 4.49 4.26 2k3uA13 SER 104 HB2 0.01 0.02 0.01 -0.04 3.95 3.96 2k3uA13 SER 104 HB3 -0.05 -0.00 0.14 -0.04 3.93 3.99 2k3uA13 LYS 105 H 0.31 0.11 -0.07 -0.55 8.42 8.22 2k3uA13 LYS 105 HA 0.29 0.08 0.32 -0.75 4.32 4.26 2k3uA13 LYS 105 HB2 0.11 0.10 0.05 -0.04 1.87 2.08 2k3uA13 LYS 105 HB3 0.11 -0.04 0.09 -0.04 1.79 1.91 2k3uA13 LYS 105 HG2 0.07 0.05 -0.22 -0.04 1.46 1.32 2k3uA13 LYS 105 HG3 0.08 -0.00 -0.00 -0.04 1.46 1.49 2k3uA13 LYS 105 HD2 0.05 0.01 -0.04 -0.04 1.69 1.67 2k3uA13 LYS 105 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 2k3uA13 LYS 105 HE2 0.06 -0.04 -0.03 -0.04 2.99 2.94 2k3uA13 LYS 105 HE3 0.05 0.02 -0.05 -0.04 2.99 2.96 2k3uA13 SER 106 H 0.01 0.14 -0.05 -0.55 8.46 8.01 2k3uA13 SER 106 HA -0.53 0.02 0.16 -0.75 4.49 3.39 2k3uA13 SER 106 HB2 -0.40 0.16 0.18 -0.04 3.95 3.84 2k3uA13 SER 106 HB3 -1.23 -0.07 -0.06 -0.04 3.93 2.54 2k3uA13 SER 107 H 0.08 0.05 0.37 -0.55 8.46 8.42 2k3uA13 SER 107 HA 0.08 0.10 0.61 -0.75 4.49 4.52 2k3uA13 SER 107 HB2 0.08 0.01 0.20 -0.04 3.95 4.20 2k3uA13 SER 107 HB3 0.15 -0.07 0.18 -0.04 3.93 4.15 2k3uA13 TYR 108 H 0.21 0.31 -0.08 -0.55 8.29 8.18 2k3uA13 TYR 108 HA -0.01 0.18 0.84 -0.75 4.56 4.81 2k3uA13 TYR 108 HB2 0.13 0.00 -0.15 -0.04 3.06 3.00 2k3uA13 TYR 108 HB3 -0.06 -0.07 -0.03 -0.04 2.98 2.78 2k3uA13 TYR 108 HD2 -0.64 -0.04 -0.05 -0.04 7.15 6.37 2k3uA13 TYR 108 HE2 -0.68 0.06 -0.12 -0.04 6.85 6.07 2k3uA13 VAL 109 H -0.39 0.28 0.21 -0.55 8.24 7.79 2k3uA13 VAL 109 HA -0.30 0.19 0.87 -0.75 4.13 4.13 2k3uA13 VAL 109 HB -0.40 -0.00 -0.01 -0.04 2.12 1.67 2k3uA13 VAL 109 HG13 -0.24 0.01 -0.09 -0.04 0.97 0.62 2k3uA13 VAL 109 HG23 -0.15 0.01 -0.07 -0.04 0.95 0.70 2k3uA13 ILE 110 H -0.40 0.64 0.36 -0.55 8.25 8.30 2k3uA13 ILE 110 HA -0.31 0.13 0.81 -0.75 4.18 4.06 2k3uA13 ILE 110 HB -0.31 -0.08 -0.01 -0.04 1.89 1.45 2k3uA13 ILE 110 HG12 -0.74 0.23 -0.39 -0.04 1.49 0.54 2k3uA13 ILE 110 HG13 -0.55 -0.10 -0.46 -0.04 1.21 0.06 2k3uA13 ILE 110 HG23 -0.45 0.04 -0.03 -0.04 0.93 0.44 2k3uA13 ILE 110 HD13 -0.35 0.01 -0.21 -0.04 0.88 0.28 2k3uA13 ASN 111 H -0.21 0.19 0.20 -0.55 8.53 8.16 2k3uA13 ASN 111 HA -0.26 0.16 0.90 -0.75 4.76 4.81 2k3uA13 ASN 111 HB2 -0.12 -0.00 0.08 -0.04 2.88 2.80 2k3uA13 ASN 111 HB3 -0.14 0.09 0.12 -0.04 2.79 2.82 2k3uA13 ASN 111 HD21 -0.10 0.02 -0.02 -0.04 7.03 6.89 2k3uA13 ASN 111 HD22 -0.15 -0.00 -0.06 -0.04 7.74 7.48 2k3uA13 GLY 112 H -0.07 0.69 0.32 -0.55 8.43 8.82 2k3uA13 GLY 112 HA2 -0.02 0.12 0.77 -0.51 4.01 4.37 2k3uA13 GLY 112 HA3 -0.03 0.01 0.18 -0.51 4.01 3.67 2k3uA13 PRO 113 HA 0.04 0.07 0.24 -0.51 4.44 4.28 2k3uA13 PRO 113 HB2 0.01 0.03 0.20 -0.04 2.28 2.48 2k3uA13 PRO 113 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 2k3uA13 PRO 113 HG2 0.02 -0.01 0.05 -0.04 2.03 2.04 2k3uA13 PRO 113 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 2k3uA13 PRO 113 HD2 0.02 0.09 0.17 -0.04 3.68 3.93 2k3uA13 PRO 113 HD3 0.02 0.12 0.23 -0.04 3.65 3.98 2k3uA13 GLY 114 H 0.12 0.53 -0.35 -0.55 8.43 8.19 2k3uA13 GLY 114 HA2 0.01 0.07 0.51 -0.51 4.01 4.10 2k3uA13 GLY 114 HA3 0.10 0.00 -0.07 -0.51 4.01 3.53 2k3uA13 LYS 115 H 0.09 0.23 0.08 -0.55 8.42 8.27 2k3uA13 LYS 115 HA -0.08 0.03 0.36 -0.75 4.32 3.87 2k3uA13 LYS 115 HB2 -0.04 0.00 -0.13 -0.04 1.87 1.66 2k3uA13 LYS 115 HB3 -0.11 0.15 -0.05 -0.04 1.79 1.74 2k3uA13 LYS 115 HG2 -0.05 -0.02 0.09 -0.04 1.46 1.44 2k3uA13 LYS 115 HG3 -0.04 0.00 -0.01 -0.04 1.46 1.38 2k3uA13 LYS 115 HD2 -0.12 -0.02 -0.22 -0.04 1.69 1.28 2k3uA13 LYS 115 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2k3uA13 LYS 115 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.87 2k3uA13 LYS 115 HE3 -0.08 0.06 -0.05 -0.04 2.99 2.88 2k3uA13 THR 116 H -0.51 0.63 -0.57 -0.55 8.28 7.28 2k3uA13 THR 116 HA -0.76 0.08 0.46 -0.75 4.39 3.42 2k3uA13 THR 116 HB -0.21 0.20 -0.10 -0.04 4.32 4.17 2k3uA13 THR 116 HG23 -0.11 0.02 -0.18 -0.04 1.22 0.90 2k3uA13 ASN 117 H -0.06 0.16 0.11 -0.55 8.53 8.19 2k3uA13 ASN 117 HA 0.06 0.36 0.80 -0.75 4.76 5.23 2k3uA13 ASN 117 HB2 0.09 0.00 0.08 -0.04 2.88 3.01 2k3uA13 ASN 117 HB3 0.10 0.00 0.13 -0.04 2.79 2.98 2k3uA13 ASN 117 HD21 0.19 0.59 -0.03 -0.04 7.03 7.73 2k3uA13 ASN 117 HD22 0.33 -0.09 -0.27 -0.04 7.74 7.67 2k3uA13 GLU 118 H -0.02 0.08 -0.07 -0.55 8.60 8.05 2k3uA13 GLU 118 HA 0.07 0.12 0.26 -0.75 4.29 3.98 2k3uA13 GLU 118 HB2 0.01 0.02 0.16 -0.04 2.09 2.24 2k3uA13 GLU 118 HB3 0.04 0.09 0.08 -0.04 1.99 2.15 2k3uA13 GLU 118 HG2 0.03 0.06 -0.04 -0.04 2.34 2.35 2k3uA13 GLU 118 HG3 0.02 -0.13 0.03 -0.04 2.34 2.23 2k3uA13 TYR 119 H 0.15 0.33 0.38 -0.55 8.29 8.60 2k3uA13 TYR 119 HA 0.03 0.00 0.38 -0.75 4.56 4.22 2k3uA13 TYR 119 HB2 0.01 0.01 0.04 -0.04 3.06 3.07 2k3uA13 TYR 119 HB3 0.01 0.08 -0.03 -0.04 2.98 2.99 2k3uA13 TYR 119 HD2 0.01 -0.01 0.09 -0.04 7.15 7.19 2k3uA13 TYR 119 HE2 -0.10 0.03 0.03 -0.04 6.85 6.76 2k3uA13 ALA 120 H -0.03 -0.03 -0.22 -0.55 8.40 7.57 2k3uA13 ALA 120 HA -0.02 0.11 0.53 -0.75 4.34 4.21 2k3uA13 ALA 120 HB3 -0.06 0.01 0.11 -0.04 1.41 1.43 2k3uA13 TYR 121 H -0.05 0.65 0.03 -0.55 8.29 8.37 2k3uA13 TYR 121 HA -0.25 0.09 0.32 -0.75 4.56 3.96 2k3uA13 TYR 121 HB2 -0.48 0.02 0.06 -0.04 3.06 2.62 2k3uA13 TYR 121 HB3 -0.08 0.03 0.11 -0.04 2.98 3.00 2k3uA13 TYR 121 HD2 -0.11 -0.00 0.02 -0.04 7.15 7.02 2k3uA13 TYR 121 HE2 0.01 -0.00 0.01 -0.04 6.85 6.83