============================================================================= 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 6.882 -1.591 -4.021 -99.200 -91.000 PHE 29 1.000 1.898 -11.229 1.855 -99.200 -91.000 TYR 41 0.840 -7.997 3.434 4.317 -99.200 -91.000 TYR 42 0.840 -6.378 6.637 -2.510 -99.200 -91.000 TYR 45 0.840 -10.300 -7.939 -0.313 -99.200 -91.000 TYR 64 0.840 3.331 7.709 5.614 -99.200 -91.000 TYR 67 0.840 0.262 0.224 6.911 -99.200 -91.000 PHE 68 1.000 1.303 -4.935 -0.003 -99.200 -91.000 PHE 69 1.000 -3.821 -5.675 5.655 -99.200 -91.000 TYR 78 0.840 6.541 -7.403 2.334 -99.200 -91.000 TYR 89 0.840 -0.811 21.700 1.041 -99.200 -91.000 TYR 91 0.840 6.725 22.892 2.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3uA11 ASN 31 HA 0.00 -0.04 0.22 -0.75 4.76 4.19 2k3uA11 ASN 31 HB2 0.01 -0.04 0.13 -0.04 2.88 2.94 2k3uA11 ASN 31 HB3 0.01 -0.01 -0.01 -0.04 2.79 2.73 2k3uA11 ASN 31 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 2k3uA11 ASN 31 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2k3uA11 SER 32 H 0.01 0.29 0.18 -0.55 8.46 8.39 2k3uA11 SER 32 HA 0.00 0.07 0.53 -0.75 4.49 4.34 2k3uA11 SER 32 HB2 0.01 0.11 -0.28 -0.04 3.95 3.74 2k3uA11 SER 32 HB3 0.01 -0.02 -0.09 -0.04 3.93 3.79 2k3uA11 GLY 33 H 0.01 0.19 0.15 -0.55 8.43 8.23 2k3uA11 GLY 33 HA2 0.00 0.13 0.63 -0.51 4.01 4.26 2k3uA11 GLY 33 HA3 0.00 0.04 0.25 -0.51 4.01 3.79 2k3uA11 LEU 34 H -0.00 0.23 0.16 -0.55 8.37 8.22 2k3uA11 LEU 34 HA 0.00 0.11 0.75 -0.75 4.35 4.46 2k3uA11 LEU 34 HB2 -0.01 0.00 -0.00 -0.04 1.64 1.59 2k3uA11 LEU 34 HB3 -0.00 0.14 -0.05 -0.04 1.64 1.69 2k3uA11 LEU 34 HG -0.01 -0.07 -0.26 -0.04 1.64 1.27 2k3uA11 LEU 34 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.85 2k3uA11 LEU 34 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 2k3uA11 PRO 35 HA -0.01 0.10 0.62 -0.51 4.44 4.64 2k3uA11 PRO 35 HB2 -0.03 -0.05 -0.00 -0.04 2.28 2.15 2k3uA11 PRO 35 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 2k3uA11 PRO 35 HG2 -0.03 0.09 -0.11 -0.04 2.03 1.95 2k3uA11 PRO 35 HG3 -0.01 0.01 0.02 -0.04 2.03 2.00 2k3uA11 PRO 35 HD2 0.00 0.09 0.03 -0.04 3.68 3.76 2k3uA11 PRO 35 HD3 0.00 0.12 0.11 -0.04 3.65 3.84 2k3uA11 THR 36 H -0.02 0.00 0.16 -0.55 8.28 7.87 2k3uA11 THR 36 HA -0.03 0.08 0.67 -0.75 4.39 4.36 2k3uA11 THR 36 HB -0.01 0.16 -0.34 -0.04 4.32 4.09 2k3uA11 THR 36 HG23 -0.01 -0.00 -0.08 -0.04 1.22 1.09 2k3uA11 THR 37 H -0.04 -0.00 0.12 -0.55 8.28 7.81 2k3uA11 THR 37 HA -0.04 0.44 0.40 -0.75 4.39 4.43 2k3uA11 THR 37 HB -0.02 0.16 0.15 -0.04 4.32 4.57 2k3uA11 THR 37 HG23 -0.01 0.05 -0.13 -0.04 1.22 1.09 2k3uA11 LEU 38 H -0.08 0.73 0.01 -0.55 8.37 8.48 2k3uA11 LEU 38 HA -0.13 -0.02 0.24 -0.75 4.35 3.69 2k3uA11 LEU 38 HB2 -0.13 0.15 0.09 -0.04 1.64 1.71 2k3uA11 LEU 38 HB3 -0.05 0.25 0.11 -0.04 1.64 1.91 2k3uA11 LEU 38 HG -0.30 0.00 -0.05 -0.04 1.64 1.25 2k3uA11 LEU 38 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 2k3uA11 LEU 38 HD23 -0.06 -0.04 -0.08 -0.04 0.89 0.68 2k3uA11 GLY 39 H -0.02 0.38 -0.20 -0.55 8.43 8.04 2k3uA11 GLY 39 HA2 0.00 -0.03 0.33 -0.51 4.01 3.81 2k3uA11 GLY 39 HA3 -0.00 0.18 0.39 -0.51 4.01 4.06 2k3uA11 LYS 40 H -0.02 0.39 -0.22 -0.55 8.42 8.02 2k3uA11 LYS 40 HA 0.00 0.07 0.48 -0.75 4.32 4.13 2k3uA11 LYS 40 HB2 -0.01 0.10 0.13 -0.04 1.87 2.05 2k3uA11 LYS 40 HB3 -0.00 0.00 0.02 -0.04 1.79 1.77 2k3uA11 LYS 40 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 2k3uA11 LYS 40 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 2k3uA11 LYS 40 HD2 0.00 0.01 0.03 -0.04 1.69 1.68 2k3uA11 LYS 40 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 2k3uA11 LYS 40 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2k3uA11 LYS 40 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 2k3uA11 LEU 41 H -0.02 0.33 -0.18 -0.55 8.37 7.96 2k3uA11 LEU 41 HA 0.03 0.10 0.62 -0.75 4.35 4.35 2k3uA11 LEU 41 HB2 -0.03 -0.02 0.03 -0.04 1.64 1.58 2k3uA11 LEU 41 HB3 -0.05 0.11 0.14 -0.04 1.64 1.80 2k3uA11 LEU 41 HG 0.01 -0.02 0.01 -0.04 1.64 1.61 2k3uA11 LEU 41 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.80 2k3uA11 LEU 41 HD23 -0.04 -0.00 -0.22 -0.04 0.89 0.59 2k3uA11 ASP 42 H -0.00 0.73 0.10 -0.55 8.40 8.68 2k3uA11 ASP 42 HA 0.03 -0.00 0.35 -0.75 4.63 4.26 2k3uA11 ASP 42 HB2 0.01 -0.01 -0.02 -0.04 2.71 2.65 2k3uA11 ASP 42 HB3 0.01 0.07 0.06 -0.04 2.70 2.80 2k3uA11 GLU 43 H 0.03 0.42 -0.30 -0.55 8.60 8.20 2k3uA11 GLU 43 HA 0.04 0.04 0.31 -0.75 4.29 3.92 2k3uA11 GLU 43 HB2 0.02 0.11 0.12 -0.04 2.09 2.30 2k3uA11 GLU 43 HB3 0.02 0.08 0.04 -0.04 1.99 2.09 2k3uA11 GLU 43 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.30 2k3uA11 GLU 43 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.26 2k3uA11 ARG 44 H 0.06 0.23 -0.46 -0.55 8.46 7.75 2k3uA11 ARG 44 HA 0.06 0.08 0.59 -0.75 4.34 4.32 2k3uA11 ARG 44 HB2 0.06 0.09 0.15 -0.04 1.90 2.16 2k3uA11 ARG 44 HB3 0.16 0.07 0.14 -0.04 1.80 2.13 2k3uA11 ARG 44 HG2 0.10 -0.04 -0.04 -0.04 1.67 1.65 2k3uA11 ARG 44 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.67 2k3uA11 ARG 44 HD2 -0.03 -0.00 -0.00 -0.04 3.22 3.14 2k3uA11 ARG 44 HD3 0.02 0.02 0.02 -0.04 3.22 3.25 2k3uA11 LEU 45 H 0.14 0.61 -0.03 -0.55 8.37 8.54 2k3uA11 LEU 45 HA 0.29 -0.02 0.39 -0.75 4.35 4.25 2k3uA11 LEU 45 HB2 0.11 0.08 0.09 -0.04 1.64 1.87 2k3uA11 LEU 45 HB3 0.29 -0.04 -0.04 -0.04 1.64 1.80 2k3uA11 LEU 45 HG 0.04 0.14 -0.10 -0.04 1.64 1.68 2k3uA11 LEU 45 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.66 2k3uA11 LEU 45 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.60 2k3uA11 ARG 46 H 0.11 0.66 -0.16 -0.55 8.46 8.52 2k3uA11 ARG 46 HA 0.08 -0.00 0.42 -0.75 4.34 4.08 2k3uA11 ARG 46 HB2 0.06 0.12 0.06 -0.04 1.90 2.10 2k3uA11 ARG 46 HB3 0.05 -0.03 0.02 -0.04 1.80 1.80 2k3uA11 ARG 46 HG2 0.08 -0.02 -0.01 -0.04 1.67 1.68 2k3uA11 ARG 46 HG3 0.08 0.05 -0.01 -0.04 1.67 1.75 2k3uA11 ARG 46 HD2 0.05 -0.02 -0.09 -0.04 3.22 3.12 2k3uA11 ARG 46 HD3 0.05 0.01 -0.03 -0.04 3.22 3.22 2k3uA11 ASN 47 H 0.08 0.24 -0.66 -0.55 8.53 7.64 2k3uA11 ASN 47 HA -0.00 0.05 0.77 -0.75 4.76 4.82 2k3uA11 ASN 47 HB2 0.01 0.13 0.22 -0.04 2.88 3.20 2k3uA11 ASN 47 HB3 -0.04 -0.06 0.06 -0.04 2.79 2.70 2k3uA11 ASN 47 HD21 0.02 0.60 0.11 -0.04 7.03 7.71 2k3uA11 ASN 47 HD22 0.01 -0.09 -0.04 -0.04 7.74 7.58 2k3uA11 TYR 48 H 0.22 0.48 0.08 -0.55 8.29 8.52 2k3uA11 TYR 48 HA -0.06 0.03 0.27 -0.75 4.56 4.05 2k3uA11 TYR 48 HB2 -0.05 0.09 0.15 -0.04 3.06 3.20 2k3uA11 TYR 48 HB3 -0.11 -0.03 -0.11 -0.04 2.98 2.69 2k3uA11 TYR 48 HD2 -0.00 0.05 -0.25 -0.04 7.15 6.91 2k3uA11 TYR 48 HE2 -0.01 0.00 -0.09 -0.04 6.85 6.71 2k3uA11 LEU 49 H -0.14 0.37 -0.22 -0.55 8.37 7.84 2k3uA11 LEU 49 HA -0.49 0.02 0.40 -0.75 4.35 3.52 2k3uA11 LEU 49 HB2 -0.22 0.10 0.04 -0.04 1.64 1.53 2k3uA11 LEU 49 HB3 -0.37 -0.07 0.01 -0.04 1.64 1.16 2k3uA11 LEU 49 HG -0.87 0.05 -0.03 -0.04 1.64 0.76 2k3uA11 LEU 49 HD13 -0.34 0.02 -0.03 -0.04 0.93 0.53 2k3uA11 LEU 49 HD23 -1.78 -0.01 -0.08 -0.04 0.89 -1.03 2k3uA11 LYS 50 H -0.07 0.25 -0.27 -0.55 8.42 7.77 2k3uA11 LYS 50 HA -0.05 -0.05 0.39 -0.75 4.32 3.86 2k3uA11 LYS 50 HB2 -0.03 0.11 0.10 -0.04 1.87 2.01 2k3uA11 LYS 50 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.75 2k3uA11 LYS 50 HG2 -0.01 -0.13 0.02 -0.04 1.46 1.30 2k3uA11 LYS 50 HG3 -0.02 0.15 0.11 -0.04 1.46 1.66 2k3uA11 LYS 50 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 2k3uA11 LYS 50 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2k3uA11 LYS 50 HE2 -0.00 0.19 0.06 -0.04 2.99 3.20 2k3uA11 LYS 50 HE3 -0.02 0.00 0.06 -0.04 2.99 3.00 2k3uA11 LYS 51 H -0.06 0.56 -0.11 -0.55 8.42 8.26 2k3uA11 LYS 51 HA -0.05 -0.00 0.44 -0.75 4.32 3.96 2k3uA11 LYS 51 HB2 -0.09 0.06 0.06 -0.04 1.87 1.86 2k3uA11 LYS 51 HB3 -0.10 -0.04 -0.03 -0.04 1.79 1.58 2k3uA11 LYS 51 HG2 -0.07 -0.00 -0.01 -0.04 1.46 1.34 2k3uA11 LYS 51 HG3 -0.15 -0.07 -0.15 -0.04 1.46 1.05 2k3uA11 LYS 51 HD2 -0.10 -0.01 -0.00 -0.04 1.69 1.53 2k3uA11 LYS 51 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 2k3uA11 LYS 51 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.85 2k3uA11 LYS 51 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.78 2k3uA11 GLY 52 H -0.05 0.32 -0.27 -0.55 8.43 7.88 2k3uA11 GLY 52 HA2 0.03 0.10 0.55 -0.51 4.01 4.19 2k3uA11 GLY 52 HA3 0.10 -0.03 0.17 -0.51 4.01 3.74 2k3uA11 THR 53 H -0.13 0.56 0.15 -0.55 8.28 8.30 2k3uA11 THR 53 HA -0.01 0.09 0.65 -0.75 4.39 4.37 2k3uA11 THR 53 HB -0.08 -0.17 0.07 -0.04 4.32 4.10 2k3uA11 THR 53 HG23 -0.96 -0.01 -0.02 -0.04 1.22 0.18 2k3uA11 LYS 54 H 0.01 0.06 0.14 -0.55 8.42 8.08 2k3uA11 LYS 54 HA -0.00 0.21 0.73 -0.75 4.32 4.51 2k3uA11 LYS 54 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 2k3uA11 LYS 54 HB3 0.00 0.01 0.10 -0.04 1.79 1.87 2k3uA11 LYS 54 HG2 0.03 -0.02 0.06 -0.04 1.46 1.49 2k3uA11 LYS 54 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 2k3uA11 LYS 54 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2k3uA11 LYS 54 HD3 0.01 0.11 -0.17 -0.04 1.68 1.59 2k3uA11 LYS 54 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2k3uA11 LYS 54 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 2k3uA11 ASN 55 H 0.01 0.07 -0.02 -0.55 8.53 8.03 2k3uA11 ASN 55 HA -0.00 0.12 0.45 -0.75 4.76 4.58 2k3uA11 ASN 55 HB2 -0.01 0.17 -0.04 -0.04 2.88 2.96 2k3uA11 ASN 55 HB3 -0.02 -0.02 0.03 -0.04 2.79 2.74 2k3uA11 ASN 55 HD21 -0.05 0.04 -0.06 -0.04 7.03 6.92 2k3uA11 ASN 55 HD22 -0.03 0.04 -0.11 -0.04 7.74 7.59 2k3uA11 SER 56 H 0.01 0.27 -0.00 -0.55 8.46 8.19 2k3uA11 SER 56 HA 0.17 0.09 0.41 -0.75 4.49 4.41 2k3uA11 SER 56 HB2 -0.06 0.09 -0.44 -0.04 3.95 3.50 2k3uA11 SER 56 HB3 0.00 0.05 -0.01 -0.04 3.93 3.93 2k3uA11 ALA 57 H 0.03 0.08 -0.16 -0.55 8.40 7.81 2k3uA11 ALA 57 HA 0.05 0.14 0.18 -0.75 4.34 3.96 2k3uA11 ALA 57 HB3 0.01 0.02 0.06 -0.04 1.41 1.45 2k3uA11 GLN 58 H -0.06 0.12 -0.56 -0.55 8.47 7.42 2k3uA11 GLN 58 HA -0.10 0.13 0.54 -0.75 4.36 4.18 2k3uA11 GLN 58 HB2 -0.28 -0.05 0.08 -0.04 2.15 1.86 2k3uA11 GLN 58 HB3 -0.18 0.00 -0.00 -0.04 2.02 1.80 2k3uA11 GLN 58 HG2 -0.43 0.12 -0.05 -0.04 2.40 2.00 2k3uA11 GLN 58 HG3 -1.42 -0.06 -0.23 -0.04 2.39 0.65 2k3uA11 GLN 58 HE21 -0.07 0.52 0.13 -0.04 6.97 7.51 2k3uA11 GLN 58 HE22 -0.09 -0.07 0.02 -0.04 7.69 7.52 2k3uA11 PHE 59 H 0.11 0.34 -0.13 -0.55 8.34 8.10 2k3uA11 PHE 59 HA 0.07 0.05 0.59 -0.75 4.62 4.58 2k3uA11 PHE 59 HB2 0.03 0.12 0.07 -0.04 3.15 3.33 2k3uA11 PHE 59 HB3 0.14 -0.00 0.05 -0.04 3.06 3.21 2k3uA11 PHE 59 HD2 -0.01 0.06 -0.17 -0.04 7.28 7.13 2k3uA11 PHE 59 HE2 -0.11 0.03 -0.12 -0.04 7.38 7.13 2k3uA11 PHE 59 HZ -0.17 0.03 -0.10 -0.04 7.32 7.04 2k3uA11 GLU 60 H 0.25 0.63 0.40 -0.55 8.60 9.34 2k3uA11 GLU 60 HA 0.15 0.19 0.78 -0.75 4.29 4.66 2k3uA11 GLU 60 HB2 0.17 -0.04 0.09 -0.04 2.09 2.28 2k3uA11 GLU 60 HB3 0.11 0.00 -0.14 -0.04 1.99 1.93 2k3uA11 GLU 60 HG2 0.14 0.17 -0.13 -0.04 2.34 2.48 2k3uA11 GLU 60 HG3 0.01 -0.04 -0.15 -0.04 2.34 2.11 2k3uA11 LYS 61 H 0.19 0.26 0.35 -0.55 8.42 8.67 2k3uA11 LYS 61 HA -0.09 0.02 0.80 -0.75 4.32 4.30 2k3uA11 LYS 61 HB2 -0.74 0.11 0.15 -0.04 1.87 1.36 2k3uA11 LYS 61 HB3 -1.07 0.03 -0.17 -0.04 1.79 0.53 2k3uA11 LYS 61 HG2 -0.11 -0.06 -0.02 -0.04 1.46 1.23 2k3uA11 LYS 61 HG3 -0.37 0.03 -0.22 -0.04 1.46 0.85 2k3uA11 LYS 61 HD2 -0.67 0.01 -0.07 -0.04 1.69 0.92 2k3uA11 LYS 61 HD3 -0.67 -0.02 -0.08 -0.04 1.68 0.87 2k3uA11 LYS 61 HE2 -0.44 -0.01 0.01 -0.04 2.99 2.51 2k3uA11 LYS 61 HE3 -0.66 -0.03 -0.03 -0.04 2.99 2.23 2k3uA11 MET 62 H -0.16 0.61 0.43 -0.55 8.47 8.80 2k3uA11 MET 62 HA -0.11 0.21 0.95 -0.75 4.52 4.81 2k3uA11 MET 62 HB2 -1.08 0.05 0.10 -0.04 2.15 1.19 2k3uA11 MET 62 HB3 -0.33 -0.00 -0.20 -0.04 2.03 1.46 2k3uA11 MET 62 HG2 -0.07 0.07 -0.09 -0.04 2.63 2.51 2k3uA11 MET 62 HG3 -0.17 -0.05 -0.22 -0.04 2.56 2.07 2k3uA11 MET 62 HE3 0.01 -0.00 -0.13 -0.04 2.10 1.94 2k3uA11 VAL 63 H -0.24 0.65 0.45 -0.55 8.24 8.55 2k3uA11 VAL 63 HA -0.17 0.21 1.00 -0.75 4.13 4.41 2k3uA11 VAL 63 HB -0.10 -0.02 -0.16 -0.04 2.12 1.80 2k3uA11 VAL 63 HG13 0.21 0.01 -0.05 -0.04 0.97 1.11 2k3uA11 VAL 63 HG23 -0.46 0.01 -0.03 -0.04 0.95 0.43 2k3uA11 ILE 64 H -0.17 0.73 0.43 -0.55 8.25 8.69 2k3uA11 ILE 64 HA -0.00 0.20 0.97 -0.75 4.18 4.59 2k3uA11 ILE 64 HB 0.10 -0.06 0.06 -0.04 1.89 1.95 2k3uA11 ILE 64 HG12 -0.07 0.04 -0.16 -0.04 1.49 1.25 2k3uA11 ILE 64 HG13 -0.12 -0.08 -0.48 -0.04 1.21 0.48 2k3uA11 ILE 64 HG23 0.05 0.01 -0.22 -0.04 0.93 0.73 2k3uA11 ILE 64 HD13 -0.04 -0.01 -0.19 -0.04 0.88 0.60 2k3uA11 LEU 65 H 0.12 0.77 0.36 -0.55 8.37 9.08 2k3uA11 LEU 65 HA 0.19 0.26 0.92 -0.75 4.35 4.96 2k3uA11 LEU 65 HB2 0.39 -0.02 0.10 -0.04 1.64 2.06 2k3uA11 LEU 65 HB3 0.37 0.02 -0.01 -0.04 1.64 1.98 2k3uA11 LEU 65 HG 0.32 -0.07 -0.25 -0.04 1.64 1.60 2k3uA11 LEU 65 HD13 0.33 -0.01 -0.09 -0.04 0.93 1.12 2k3uA11 LEU 65 HD23 0.25 0.03 0.00 -0.04 0.89 1.13 2k3uA11 THR 66 H 0.17 0.57 0.14 -0.55 8.28 8.61 2k3uA11 THR 66 HA 0.17 0.14 0.92 -0.75 4.39 4.87 2k3uA11 THR 66 HB 0.12 0.05 -0.22 -0.04 4.32 4.22 2k3uA11 THR 66 HG23 0.20 -0.02 -0.34 -0.04 1.22 1.03 2k3uA11 GLU 67 H 0.08 0.46 0.19 -0.55 8.60 8.78 2k3uA11 GLU 67 HA -0.02 0.10 0.78 -0.75 4.29 4.39 2k3uA11 GLU 67 HB2 0.02 -0.08 0.16 -0.04 2.09 2.14 2k3uA11 GLU 67 HB3 0.01 -0.22 0.22 -0.04 1.99 1.96 2k3uA11 GLU 67 HG2 0.02 0.15 0.16 -0.04 2.34 2.63 2k3uA11 GLU 67 HG3 0.06 0.17 0.23 -0.04 2.34 2.76 2k3uA11 ASN 68 H 0.02 -0.02 -0.07 -0.55 8.53 7.92 2k3uA11 ASN 68 HA 0.07 0.16 0.22 -0.75 4.76 4.46 2k3uA11 ASN 68 HB2 0.03 0.17 -0.06 -0.04 2.88 2.98 2k3uA11 ASN 68 HB3 0.04 -0.00 0.18 -0.04 2.79 2.96 2k3uA11 ASN 68 HD21 -0.03 0.56 0.08 -0.04 7.03 7.60 2k3uA11 ASN 68 HD22 -0.12 -0.03 -0.09 -0.04 7.74 7.45 2k3uA11 LYS 69 H 0.02 0.44 -0.10 -0.55 8.42 8.23 2k3uA11 LYS 69 HA 0.01 -0.01 0.28 -0.75 4.32 3.85 2k3uA11 LYS 69 HB2 0.02 0.10 -0.15 -0.04 1.87 1.80 2k3uA11 LYS 69 HB3 0.01 -0.05 0.12 -0.04 1.79 1.82 2k3uA11 LYS 69 HG2 0.00 -0.13 -0.13 -0.04 1.46 1.16 2k3uA11 LYS 69 HG3 0.04 0.13 -0.16 -0.04 1.46 1.43 2k3uA11 LYS 69 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 2k3uA11 LYS 69 HD3 0.01 -0.08 -0.05 -0.04 1.68 1.52 2k3uA11 LYS 69 HE2 0.05 0.09 -0.02 -0.04 2.99 3.07 2k3uA11 LYS 69 HE3 0.02 0.02 -0.05 -0.04 2.99 2.95 2k3uA11 GLY 70 H 0.07 0.20 -0.45 -0.55 8.43 7.71 2k3uA11 GLY 70 HA2 -0.05 0.11 0.60 -0.51 4.01 4.16 2k3uA11 GLY 70 HA3 0.10 -0.06 0.24 -0.51 4.01 3.78 2k3uA11 TYR 71 H -0.37 0.25 0.22 -0.55 8.29 7.84 2k3uA11 TYR 71 HA -0.06 0.30 0.82 -0.75 4.56 4.87 2k3uA11 TYR 71 HB2 -0.07 0.06 -0.02 -0.04 3.06 2.99 2k3uA11 TYR 71 HB3 -0.16 -0.02 0.09 -0.04 2.98 2.86 2k3uA11 TYR 71 HD2 -0.08 -0.01 -0.15 -0.04 7.15 6.87 2k3uA11 TYR 71 HE2 -0.05 -0.02 -0.08 -0.04 6.85 6.65 2k3uA11 TYR 72 H -0.29 0.58 0.34 -0.55 8.29 8.37 2k3uA11 TYR 72 HA -0.04 0.13 0.82 -0.75 4.56 4.72 2k3uA11 TYR 72 HB2 -0.08 -0.05 -0.01 -0.04 3.06 2.88 2k3uA11 TYR 72 HB3 -0.05 0.02 0.00 -0.04 2.98 2.92 2k3uA11 TYR 72 HD2 0.01 0.00 -0.13 -0.04 7.15 6.99 2k3uA11 TYR 72 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 2k3uA11 THR 73 H 0.03 0.24 0.20 -0.55 8.28 8.21 2k3uA11 THR 73 HA -0.15 0.21 1.08 -0.75 4.39 4.77 2k3uA11 THR 73 HB -0.22 -0.01 -0.13 -0.04 4.32 3.92 2k3uA11 THR 73 HG23 0.08 -0.00 0.03 -0.04 1.22 1.29 2k3uA11 VAL 74 H -0.09 0.77 0.39 -0.55 8.24 8.76 2k3uA11 VAL 74 HA 0.08 0.07 0.81 -0.75 4.13 4.34 2k3uA11 VAL 74 HB -0.01 -0.01 -0.06 -0.04 2.12 2.00 2k3uA11 VAL 74 HG13 0.05 0.04 -0.04 -0.04 0.97 0.98 2k3uA11 VAL 74 HG23 0.02 -0.01 -0.28 -0.04 0.95 0.65 2k3uA11 TYR 75 H 0.23 0.14 0.18 -0.55 8.29 8.28 2k3uA11 TYR 75 HA 0.04 0.05 1.01 -0.75 4.56 4.90 2k3uA11 TYR 75 HB2 0.02 -0.01 0.13 -0.04 3.06 3.16 2k3uA11 TYR 75 HB3 0.03 -0.02 0.08 -0.04 2.98 3.03 2k3uA11 TYR 75 HD2 0.01 0.01 0.02 -0.04 7.15 7.16 2k3uA11 TYR 75 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 2k3uA11 LEU 76 H 0.14 0.58 0.36 -0.55 8.37 8.90 2k3uA11 LEU 76 HA 0.11 0.19 0.65 -0.75 4.35 4.55 2k3uA11 LEU 76 HB2 0.16 -0.05 -0.46 -0.04 1.64 1.25 2k3uA11 LEU 76 HB3 0.14 0.07 -0.09 -0.04 1.64 1.71 2k3uA11 LEU 76 HG 0.10 -0.09 -0.36 -0.04 1.64 1.25 2k3uA11 LEU 76 HD13 0.29 0.00 -0.24 -0.04 0.93 0.94 2k3uA11 LEU 76 HD23 0.13 0.02 -0.17 -0.04 0.89 0.84 2k3uA11 ASN 77 H 0.22 0.32 0.26 -0.55 8.53 8.79 2k3uA11 ASN 77 HA 0.10 0.10 0.53 -0.75 4.76 4.74 2k3uA11 ASN 77 HB2 0.21 -0.05 0.13 -0.04 2.88 3.13 2k3uA11 ASN 77 HB3 0.08 -0.00 0.08 -0.04 2.79 2.91 2k3uA11 ASN 77 HD21 0.15 -0.02 0.05 -0.04 7.03 7.17 2k3uA11 ASN 77 HD22 0.14 -0.04 0.05 -0.04 7.74 7.85 2k3uA11 THR 78 H 0.12 0.09 -0.71 -0.55 8.28 7.24 2k3uA11 THR 78 HA 0.04 0.18 0.72 -0.75 4.39 4.58 2k3uA11 THR 78 HB 0.02 0.12 -0.05 -0.04 4.32 4.37 2k3uA11 THR 78 HG23 -0.00 -0.01 -0.23 -0.04 1.22 0.93 2k3uA11 PRO 79 HA 0.04 0.08 0.66 -0.51 4.44 4.72 2k3uA11 PRO 79 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.22 2k3uA11 PRO 79 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2k3uA11 PRO 79 HG2 0.02 0.02 0.06 -0.04 2.03 2.08 2k3uA11 PRO 79 HG3 0.03 0.07 0.04 -0.04 2.03 2.12 2k3uA11 PRO 79 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 2k3uA11 PRO 79 HD3 0.03 0.19 0.12 -0.04 3.65 3.96 2k3uA11 LEU 80 H 0.04 0.13 0.10 -0.55 8.37 8.09 2k3uA11 LEU 80 HA 0.04 0.06 0.57 -0.75 4.35 4.26 2k3uA11 LEU 80 HB2 0.04 -0.06 0.08 -0.04 1.64 1.66 2k3uA11 LEU 80 HB3 0.05 0.10 0.08 -0.04 1.64 1.83 2k3uA11 LEU 80 HG 0.02 0.02 -0.31 -0.04 1.64 1.33 2k3uA11 LEU 80 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.70 2k3uA11 LEU 80 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 2k3uA11 ALA 81 H 0.03 0.10 0.16 -0.55 8.40 8.14 2k3uA11 ALA 81 HA 0.02 0.17 0.38 -0.75 4.34 4.15 2k3uA11 ALA 81 HB3 0.02 0.02 0.13 -0.04 1.41 1.53 2k3uA11 GLU 82 H 0.01 0.22 0.16 -0.55 8.60 8.44 2k3uA11 GLU 82 HA 0.01 0.12 0.23 -0.75 4.29 3.90 2k3uA11 GLU 82 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 2k3uA11 GLU 82 HB3 0.01 0.07 0.12 -0.04 1.99 2.15 2k3uA11 GLU 82 HG2 0.01 -0.04 0.12 -0.04 2.34 2.40 2k3uA11 GLU 82 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.30 2k3uA11 ASP 83 H 0.01 0.09 -0.14 -0.55 8.40 7.82 2k3uA11 ASP 83 HA 0.01 0.15 0.54 -0.75 4.63 4.58 2k3uA11 ASP 83 HB2 0.02 -0.03 0.07 -0.04 2.71 2.72 2k3uA11 ASP 83 HB3 0.02 0.06 0.01 -0.04 2.70 2.74 2k3uA11 ARG 84 H 0.02 0.13 -0.25 -0.55 8.46 7.80 2k3uA11 ARG 84 HA 0.03 0.07 0.45 -0.75 4.34 4.14 2k3uA11 ARG 84 HB2 0.03 0.12 0.08 -0.04 1.90 2.08 2k3uA11 ARG 84 HB3 0.03 0.02 0.09 -0.04 1.80 1.90 2k3uA11 ARG 84 HG2 0.04 0.06 0.04 -0.04 1.67 1.77 2k3uA11 ARG 84 HG3 0.03 -0.10 0.05 -0.04 1.67 1.60 2k3uA11 ARG 84 HD2 0.03 -0.16 0.12 -0.04 3.22 3.17 2k3uA11 ARG 84 HD3 0.05 0.07 0.09 -0.04 3.22 3.38 2k3uA11 LYS 85 H 0.01 0.41 -0.25 -0.55 8.42 8.04 2k3uA11 LYS 85 HA 0.00 -0.05 0.50 -0.75 4.32 4.02 2k3uA11 LYS 85 HB2 0.01 0.16 0.05 -0.04 1.87 2.05 2k3uA11 LYS 85 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 2k3uA11 LYS 85 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.36 2k3uA11 LYS 85 HG3 0.01 0.12 -0.21 -0.04 1.46 1.35 2k3uA11 LYS 85 HD2 0.01 -0.05 -0.09 -0.04 1.69 1.52 2k3uA11 LYS 85 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 2k3uA11 LYS 85 HE2 0.02 0.20 -0.04 -0.04 2.99 3.12 2k3uA11 LYS 85 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 2k3uA11 ASN 86 H 0.01 0.30 -0.59 -0.55 8.53 7.69 2k3uA11 ASN 86 HA -0.00 0.08 0.66 -0.75 4.76 4.74 2k3uA11 ASN 86 HB2 0.01 0.08 0.13 -0.04 2.88 3.05 2k3uA11 ASN 86 HB3 0.00 -0.02 0.12 -0.04 2.79 2.85 2k3uA11 ASN 86 HD21 0.01 0.49 0.07 -0.04 7.03 7.56 2k3uA11 ASN 86 HD22 0.00 -0.06 -0.05 -0.04 7.74 7.59 2k3uA11 VAL 87 H 0.00 0.13 -0.01 -0.55 8.24 7.80 2k3uA11 VAL 87 HA 0.02 0.05 0.54 -0.75 4.13 3.99 2k3uA11 VAL 87 HB 0.03 0.05 0.13 -0.04 2.12 2.30 2k3uA11 VAL 87 HG13 0.02 0.04 0.04 -0.04 0.97 1.03 2k3uA11 VAL 87 HG23 0.08 0.02 0.06 -0.04 0.95 1.07 2k3uA11 GLU 88 H 0.03 0.06 0.20 -0.55 8.60 8.35 2k3uA11 GLU 88 HA -0.01 0.35 0.39 -0.75 4.29 4.27 2k3uA11 GLU 88 HB2 0.06 -0.06 0.06 -0.04 2.09 2.11 2k3uA11 GLU 88 HB3 0.04 0.04 -0.09 -0.04 1.99 1.93 2k3uA11 GLU 88 HG2 0.01 0.10 0.11 -0.04 2.34 2.52 2k3uA11 GLU 88 HG3 0.02 -0.04 0.13 -0.04 2.34 2.42 2k3uA11 LEU 89 H -0.03 0.25 0.06 -0.55 8.37 8.10 2k3uA11 LEU 89 HA -0.22 0.07 0.71 -0.75 4.35 4.16 2k3uA11 LEU 89 HB2 -0.08 0.07 -0.27 -0.04 1.64 1.32 2k3uA11 LEU 89 HB3 -0.11 0.09 -0.16 -0.04 1.64 1.42 2k3uA11 LEU 89 HG -0.21 -0.00 -0.53 -0.04 1.64 0.86 2k3uA11 LEU 89 HD13 -0.11 -0.05 -0.34 -0.04 0.93 0.40 2k3uA11 LEU 89 HD23 -0.64 0.02 -0.15 -0.04 0.89 0.08 2k3uA11 LEU 90 H 0.29 0.13 0.06 -0.55 8.37 8.30 2k3uA11 LEU 90 HA 0.08 0.06 0.30 -0.75 4.35 4.03 2k3uA11 LEU 90 HB2 0.21 -0.11 0.08 -0.04 1.64 1.78 2k3uA11 LEU 90 HB3 0.09 0.14 0.01 -0.04 1.64 1.84 2k3uA11 LEU 90 HG 0.17 -0.06 -0.02 -0.04 1.64 1.69 2k3uA11 LEU 90 HD13 0.05 0.02 -0.01 -0.04 0.93 0.95 2k3uA11 LEU 90 HD23 0.06 0.02 0.03 -0.04 0.89 0.96 2k3uA11 GLY 91 H 0.08 0.07 -0.23 -0.55 8.43 7.80 2k3uA11 GLY 91 HA2 0.01 0.12 0.39 -0.51 4.01 4.02 2k3uA11 GLY 91 HA3 0.03 -0.02 0.12 -0.51 4.01 3.64 2k3uA11 LYS 92 H 0.03 0.06 0.17 -0.55 8.42 8.13 2k3uA11 LYS 92 HA 0.03 0.09 0.50 -0.75 4.32 4.18 2k3uA11 LYS 92 HB2 0.02 -0.00 0.17 -0.04 1.87 2.02 2k3uA11 LYS 92 HB3 0.05 -0.07 0.04 -0.04 1.79 1.77 2k3uA11 LYS 92 HG2 0.03 -0.09 -0.18 -0.04 1.46 1.18 2k3uA11 LYS 92 HG3 0.03 0.03 0.11 -0.04 1.46 1.59 2k3uA11 LYS 92 HD2 0.02 -0.06 0.13 -0.04 1.69 1.73 2k3uA11 LYS 92 HD3 0.02 0.11 0.12 -0.04 1.68 1.89 2k3uA11 LYS 92 HE2 0.02 -0.04 0.03 -0.04 2.99 2.96 2k3uA11 LYS 92 HE3 0.02 -0.03 0.06 -0.04 2.99 3.00 2k3uA11 MET 93 H 0.04 0.12 0.18 -0.55 8.47 8.26 2k3uA11 MET 93 HA 0.07 0.05 0.34 -0.75 4.52 4.23 2k3uA11 MET 93 HB2 0.01 -0.04 0.11 -0.04 2.15 2.19 2k3uA11 MET 93 HB3 0.02 0.02 0.19 -0.04 2.03 2.22 2k3uA11 MET 93 HG2 -0.05 0.03 -0.15 -0.04 2.63 2.43 2k3uA11 MET 93 HG3 -0.01 -0.03 -0.08 -0.04 2.56 2.40 2k3uA11 MET 93 HE3 -0.15 0.00 -0.08 -0.04 2.10 1.83 2k3uA11 TYR 94 H 0.20 0.32 0.23 -0.55 8.29 8.49 2k3uA11 TYR 94 HA -0.00 0.13 0.02 -0.75 4.56 3.96 2k3uA11 TYR 94 HB2 0.02 -0.23 -0.29 -0.04 3.06 2.52 2k3uA11 TYR 94 HB3 0.03 0.01 -0.05 -0.04 2.98 2.93 2k3uA11 TYR 94 HD2 0.03 0.12 -0.35 -0.04 7.15 6.92 2k3uA11 TYR 94 HE2 0.06 0.02 -0.15 -0.04 6.85 6.74 2k3uA11 LYS 95 H 0.04 0.50 0.08 -0.55 8.42 8.49 2k3uA11 LYS 95 HA -0.36 0.30 0.90 -0.75 4.32 4.41 2k3uA11 LYS 95 HB2 -1.23 0.05 -0.32 -0.04 1.87 0.33 2k3uA11 LYS 95 HB3 -0.46 -0.09 -0.06 -0.04 1.79 1.14 2k3uA11 LYS 95 HG2 -0.78 -0.06 -0.06 -0.04 1.46 0.52 2k3uA11 LYS 95 HG3 -0.52 0.16 0.19 -0.04 1.46 1.24 2k3uA11 LYS 95 HD2 -0.34 -0.03 -0.06 -0.04 1.69 1.22 2k3uA11 LYS 95 HD3 -0.42 0.05 -0.03 -0.04 1.68 1.24 2k3uA11 LYS 95 HE2 -0.42 -0.02 -0.10 -0.04 2.99 2.41 2k3uA11 LYS 95 HE3 0.03 -0.04 -0.08 -0.04 2.99 2.87 2k3uA11 THR 96 H -0.41 0.47 0.38 -0.55 8.28 8.17 2k3uA11 THR 96 HA -0.12 0.21 1.07 -0.75 4.39 4.80 2k3uA11 THR 96 HB -0.05 -0.08 -0.04 -0.04 4.32 4.11 2k3uA11 THR 96 HG23 -0.32 -0.01 -0.01 -0.04 1.22 0.84 2k3uA11 TYR 97 H -0.09 0.71 0.45 -0.55 8.29 8.80 2k3uA11 TYR 97 HA -0.08 0.24 1.08 -0.75 4.56 5.05 2k3uA11 TYR 97 HB2 -0.02 -0.04 0.00 -0.04 3.06 2.96 2k3uA11 TYR 97 HB3 -0.29 -0.03 0.10 -0.04 2.98 2.73 2k3uA11 TYR 97 HD2 -0.06 0.03 -0.12 -0.04 7.15 6.96 2k3uA11 TYR 97 HE2 0.00 0.02 -0.16 -0.04 6.85 6.67 2k3uA11 PHE 98 H -0.10 0.59 0.44 -0.55 8.34 8.72 2k3uA11 PHE 98 HA -0.02 0.22 1.02 -0.75 4.62 5.09 2k3uA11 PHE 98 HB2 -0.20 0.01 0.06 -0.04 3.15 2.98 2k3uA11 PHE 98 HB3 -0.31 0.02 0.04 -0.04 3.06 2.76 2k3uA11 PHE 98 HD2 -0.12 0.06 -0.23 -0.04 7.28 6.95 2k3uA11 PHE 98 HE2 -0.14 0.01 -0.21 -0.04 7.38 7.00 2k3uA11 PHE 98 HZ -0.15 -0.02 -0.10 -0.04 7.32 7.01 2k3uA11 PHE 99 H 0.49 0.51 0.32 -0.55 8.34 9.11 2k3uA11 PHE 99 HA 0.22 0.03 0.75 -0.75 4.62 4.88 2k3uA11 PHE 99 HB2 0.05 -0.02 0.04 -0.04 3.15 3.19 2k3uA11 PHE 99 HB3 0.07 0.11 -0.20 -0.04 3.06 2.99 2k3uA11 PHE 99 HD2 0.01 0.03 -0.42 -0.04 7.28 6.85 2k3uA11 PHE 99 HE2 -0.05 0.02 -0.28 -0.04 7.38 7.02 2k3uA11 PHE 99 HZ -0.06 0.04 -0.17 -0.04 7.32 7.09 2k3uA11 LYS 100 H 0.15 0.12 0.11 -0.55 8.42 8.24 2k3uA11 LYS 100 HA -0.14 0.20 0.60 -0.75 4.32 4.22 2k3uA11 LYS 100 HB2 -0.04 -0.01 -0.04 -0.04 1.87 1.74 2k3uA11 LYS 100 HB3 -0.15 0.10 0.06 -0.04 1.79 1.76 2k3uA11 LYS 100 HG2 -0.55 0.03 -0.08 -0.04 1.46 0.82 2k3uA11 LYS 100 HG3 -0.51 -0.10 -0.11 -0.04 1.46 0.70 2k3uA11 LYS 100 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 2k3uA11 LYS 100 HD3 -0.11 0.05 -0.03 -0.04 1.68 1.55 2k3uA11 LYS 100 HE2 -0.22 0.01 -0.04 -0.04 2.99 2.70 2k3uA11 LYS 100 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.84 2k3uA11 LYS 101 H -0.05 0.70 0.27 -0.55 8.42 8.78 2k3uA11 LYS 101 HA 0.06 -0.03 0.49 -0.75 4.32 4.08 2k3uA11 LYS 101 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 2k3uA11 LYS 101 HB3 0.02 0.08 0.07 -0.04 1.79 1.92 2k3uA11 LYS 101 HG2 -0.06 0.08 0.23 -0.04 1.46 1.67 2k3uA11 LYS 101 HG3 -0.02 -0.04 0.17 -0.04 1.46 1.53 2k3uA11 LYS 101 HD2 -0.03 -0.05 0.06 -0.04 1.69 1.63 2k3uA11 LYS 101 HD3 -0.00 -0.03 0.06 -0.04 1.68 1.66 2k3uA11 LYS 101 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 2k3uA11 LYS 101 HE3 -0.02 0.04 0.12 -0.04 2.99 3.09 2k3uA11 GLY 102 H 0.06 0.22 0.45 -0.55 8.43 8.61 2k3uA11 GLY 102 HA2 0.04 -0.00 0.30 -0.51 4.01 3.84 2k3uA11 GLY 102 HA3 0.03 0.15 0.69 -0.51 4.01 4.36 2k3uA11 GLU 103 H 0.08 0.27 0.25 -0.55 8.60 8.65 2k3uA11 GLU 103 HA 0.08 0.15 0.83 -0.75 4.29 4.60 2k3uA11 GLU 103 HB2 0.08 0.03 -0.26 -0.04 2.09 1.91 2k3uA11 GLU 103 HB3 0.20 -0.10 0.03 -0.04 1.99 2.08 2k3uA11 GLU 103 HG2 0.24 -0.16 -0.10 -0.04 2.34 2.28 2k3uA11 GLU 103 HG3 0.11 0.07 0.07 -0.04 2.34 2.55 2k3uA11 SER 104 H 0.11 0.20 0.10 -0.55 8.46 8.32 2k3uA11 SER 104 HA -0.13 0.11 0.55 -0.75 4.49 4.27 2k3uA11 SER 104 HB2 0.00 0.02 0.02 -0.04 3.95 3.95 2k3uA11 SER 104 HB3 -0.09 0.01 0.15 -0.04 3.93 3.96 2k3uA11 LYS 105 H 0.29 0.15 -0.05 -0.55 8.42 8.26 2k3uA11 LYS 105 HA 0.36 0.04 0.27 -0.75 4.32 4.24 2k3uA11 LYS 105 HB2 0.10 0.11 0.12 -0.04 1.87 2.16 2k3uA11 LYS 105 HB3 0.11 -0.02 0.11 -0.04 1.79 1.95 2k3uA11 LYS 105 HG2 0.09 0.10 -0.09 -0.04 1.46 1.52 2k3uA11 LYS 105 HG3 0.10 -0.04 0.06 -0.04 1.46 1.54 2k3uA11 LYS 105 HD2 0.05 0.00 -0.01 -0.04 1.69 1.69 2k3uA11 LYS 105 HD3 0.05 0.00 0.02 -0.04 1.68 1.71 2k3uA11 LYS 105 HE2 0.06 -0.03 -0.00 -0.04 2.99 2.97 2k3uA11 LYS 105 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 2k3uA11 SER 106 H 0.16 0.10 -0.01 -0.55 8.46 8.16 2k3uA11 SER 106 HA -0.55 0.04 0.18 -0.75 4.49 3.41 2k3uA11 SER 106 HB2 -0.27 0.05 0.20 -0.04 3.95 3.89 2k3uA11 SER 106 HB3 -0.61 -0.06 0.06 -0.04 3.93 3.28 2k3uA11 SER 107 H 0.00 0.48 0.44 -0.55 8.46 8.84 2k3uA11 SER 107 HA 0.07 0.19 0.77 -0.75 4.49 4.77 2k3uA11 SER 107 HB2 0.09 0.01 0.04 -0.04 3.95 4.05 2k3uA11 SER 107 HB3 0.22 -0.04 0.08 -0.04 3.93 4.14 2k3uA11 TYR 108 H 0.12 0.22 0.30 -0.55 8.29 8.38 2k3uA11 TYR 108 HA -0.03 0.18 0.83 -0.75 4.56 4.79 2k3uA11 TYR 108 HB2 0.04 0.01 -0.16 -0.04 3.06 2.91 2k3uA11 TYR 108 HB3 -0.33 -0.09 0.00 -0.04 2.98 2.53 2k3uA11 TYR 108 HD2 -0.36 -0.03 -0.13 -0.04 7.15 6.59 2k3uA11 TYR 108 HE2 -0.21 0.02 -0.15 -0.04 6.85 6.46 2k3uA11 VAL 109 H -0.47 0.29 0.19 -0.55 8.24 7.71 2k3uA11 VAL 109 HA -0.14 0.20 0.83 -0.75 4.13 4.26 2k3uA11 VAL 109 HB -0.51 0.10 0.19 -0.04 2.12 1.87 2k3uA11 VAL 109 HG13 -0.10 -0.04 -0.14 -0.04 0.97 0.65 2k3uA11 VAL 109 HG23 -0.22 -0.00 -0.11 -0.04 0.95 0.57 2k3uA11 ILE 110 H -0.32 0.53 0.32 -0.55 8.25 8.23 2k3uA11 ILE 110 HA -0.25 0.15 0.88 -0.75 4.18 4.20 2k3uA11 ILE 110 HB -0.20 -0.06 -0.02 -0.04 1.89 1.56 2k3uA11 ILE 110 HG12 -0.30 0.19 -0.57 -0.04 1.49 0.77 2k3uA11 ILE 110 HG13 0.05 -0.07 -0.44 -0.04 1.21 0.72 2k3uA11 ILE 110 HG23 -0.35 0.03 -0.19 -0.04 0.93 0.38 2k3uA11 ILE 110 HD13 -0.22 0.00 -0.20 -0.04 0.88 0.43 2k3uA11 ASN 111 H -0.14 0.18 0.15 -0.55 8.53 8.18 2k3uA11 ASN 111 HA -0.22 0.20 0.96 -0.75 4.76 4.95 2k3uA11 ASN 111 HB2 -0.09 -0.03 0.21 -0.04 2.88 2.93 2k3uA11 ASN 111 HB3 -0.11 0.09 0.11 -0.04 2.79 2.85 2k3uA11 ASN 111 HD21 -0.24 0.12 0.02 -0.04 7.03 6.89 2k3uA11 ASN 111 HD22 -0.18 -0.04 -0.07 -0.04 7.74 7.41 2k3uA11 GLY 112 H -0.13 0.50 0.15 -0.55 8.43 8.41 2k3uA11 GLY 112 HA2 0.02 0.05 0.69 -0.51 4.01 4.27 2k3uA11 GLY 112 HA3 -0.02 0.15 0.29 -0.51 4.01 3.92 2k3uA11 PRO 113 HA 0.03 0.06 0.63 -0.51 4.44 4.65 2k3uA11 PRO 113 HB2 0.03 -0.01 0.02 -0.04 2.28 2.28 2k3uA11 PRO 113 HB3 0.03 0.06 0.10 -0.04 2.02 2.16 2k3uA11 PRO 113 HG2 0.04 -0.13 0.16 -0.04 2.03 2.05 2k3uA11 PRO 113 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 2k3uA11 PRO 113 HD2 0.04 0.11 0.22 -0.04 3.68 4.00 2k3uA11 PRO 113 HD3 0.06 0.14 0.15 -0.04 3.65 3.96 2k3uA11 GLY 114 H 0.05 0.21 0.05 -0.55 8.43 8.20 2k3uA11 GLY 114 HA2 0.07 -0.09 0.30 -0.51 4.01 3.78 2k3uA11 GLY 114 HA3 0.14 0.08 0.42 -0.51 4.01 4.14 2k3uA11 LYS 115 H 0.06 0.05 0.16 -0.55 8.42 8.14 2k3uA11 LYS 115 HA 0.13 0.26 0.61 -0.75 4.32 4.58 2k3uA11 LYS 115 HB2 0.03 -0.01 -0.02 -0.04 1.87 1.83 2k3uA11 LYS 115 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 2k3uA11 LYS 115 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 2k3uA11 LYS 115 HG3 0.04 0.06 0.08 -0.04 1.46 1.59 2k3uA11 LYS 115 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 2k3uA11 LYS 115 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2k3uA11 LYS 115 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 2k3uA11 LYS 115 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 2k3uA11 THR 116 H -0.03 0.13 0.17 -0.55 8.28 8.00 2k3uA11 THR 116 HA -0.34 0.19 0.42 -0.75 4.39 3.91 2k3uA11 THR 116 HB -0.03 0.25 -0.08 -0.04 4.32 4.42 2k3uA11 THR 116 HG23 -0.01 -0.04 -0.11 -0.04 1.22 1.02 2k3uA11 ASN 117 H -0.27 0.22 0.13 -0.55 8.53 8.06 2k3uA11 ASN 117 HA -0.16 0.24 0.63 -0.75 4.76 4.72 2k3uA11 ASN 117 HB2 -0.11 0.01 0.10 -0.04 2.88 2.83 2k3uA11 ASN 117 HB3 -0.07 0.04 0.15 -0.04 2.79 2.87 2k3uA11 ASN 117 HD21 -0.12 0.53 -0.16 -0.04 7.03 7.24 2k3uA11 ASN 117 HD22 -0.30 -0.03 -0.26 -0.04 7.74 7.11 2k3uA11 GLU 118 H -0.04 0.06 -0.15 -0.55 8.60 7.92 2k3uA11 GLU 118 HA 0.04 0.13 0.18 -0.75 4.29 3.89 2k3uA11 GLU 118 HB2 0.07 -0.08 0.11 -0.04 2.09 2.15 2k3uA11 GLU 118 HB3 0.08 0.11 -0.01 -0.04 1.99 2.13 2k3uA11 GLU 118 HG2 0.01 0.06 0.04 -0.04 2.34 2.40 2k3uA11 GLU 118 HG3 -0.01 -0.11 0.08 -0.04 2.34 2.26 2k3uA11 TYR 119 H 0.13 0.01 0.06 -0.55 8.29 7.95 2k3uA11 TYR 119 HA 0.03 0.22 0.75 -0.75 4.56 4.80 2k3uA11 TYR 119 HB2 0.03 0.08 -0.37 -0.04 3.06 2.75 2k3uA11 TYR 119 HB3 0.08 -0.03 -0.02 -0.04 2.98 2.97 2k3uA11 TYR 119 HD2 -0.00 0.03 0.08 -0.04 7.15 7.21 2k3uA11 TYR 119 HE2 -0.04 0.01 0.03 -0.04 6.85 6.80 2k3uA11 ALA 120 H 0.04 -0.03 0.11 -0.55 8.40 7.97 2k3uA11 ALA 120 HA 0.02 -0.04 0.35 -0.75 4.34 3.90 2k3uA11 ALA 120 HB3 -0.06 0.05 0.07 -0.04 1.41 1.44 2k3uA11 TYR 121 H 0.16 -0.05 -0.37 -0.55 8.29 7.48 2k3uA11 TYR 121 HA 0.02 0.26 0.56 -0.75 4.56 4.65 2k3uA11 TYR 121 HB2 0.10 0.17 -0.15 -0.04 3.06 3.13 2k3uA11 TYR 121 HB3 0.14 -0.10 -0.07 -0.04 2.98 2.91 2k3uA11 TYR 121 HD2 0.06 0.00 0.00 -0.04 7.15 7.18 2k3uA11 TYR 121 HE2 0.03 0.01 -0.00 -0.04 6.85 6.85