============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 17 0.840 12.908 -5.165 2.579 -99.200 -91.000 HIS 20 0.900 8.242 -1.350 -1.111 -99.200 -91.000 PHE 23 1.000 14.536 -0.306 5.052 -99.200 -91.000 HIS 41 0.900 1.891 -12.285 -4.812 -99.200 -91.000 TYR 44 0.840 1.463 -7.048 3.054 -99.200 -91.000 TRP 69 1.040 14.737 0.644 9.881 -99.200 -91.000 TRP6 69 1.020 12.865 0.332 11.282 -99.200 -91.000 TRP 88 1.040 18.117 -20.023 19.984 -99.200 -91.000 TRP6 88 1.020 19.231 -18.870 18.253 -99.200 -91.000 HIS 99 0.900 26.499 -18.688 48.436 -99.200 -91.000 HIS 100 0.900 26.045 -9.143 49.788 -99.200 -91.000 HIS 101 0.900 20.560 -12.256 52.305 -99.200 -91.000 HIS 102 0.900 18.909 -6.846 43.875 -99.200 -91.000 HIS 103 0.900 14.518 -10.250 48.487 -99.200 -91.000 HIS 104 0.900 11.948 -6.262 52.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d1uA11 ALA 1 HA 0.00 -0.07 0.18 -0.75 4.34 3.70 2d1uA11 ALA 1 HB3 0.10 0.03 -0.03 -0.04 1.41 1.47 2d1uA11 GLN 2 H -0.03 0.06 0.04 -0.55 8.47 8.00 2d1uA11 GLN 2 HA -0.05 0.07 0.03 -0.75 4.36 3.65 2d1uA11 GLN 2 HB2 -0.03 -0.03 0.03 -0.04 2.15 2.07 2d1uA11 GLN 2 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.06 2d1uA11 GLN 2 HG2 0.00 -0.01 -0.08 -0.04 2.40 2.27 2d1uA11 GLN 2 HG3 0.00 0.02 -0.38 -0.04 2.39 1.99 2d1uA11 GLN 2 HE21 0.09 0.03 -0.26 -0.04 6.97 6.79 2d1uA11 GLN 2 HE22 0.14 -0.02 -0.04 -0.04 7.69 7.73 2d1uA11 VAL 3 H -0.01 0.72 0.34 -0.55 8.24 8.74 2d1uA11 VAL 3 HA -0.09 0.11 0.83 -0.75 4.13 4.23 2d1uA11 VAL 3 HB -0.17 -0.01 0.11 -0.04 2.12 2.02 2d1uA11 VAL 3 HG13 -0.16 -0.04 -0.20 -0.04 0.97 0.53 2d1uA11 VAL 3 HG23 -0.68 0.08 -0.31 -0.04 0.95 -0.00 2d1uA11 ASN 4 H -0.04 0.22 0.04 -0.55 8.53 8.20 2d1uA11 ASN 4 HA -0.10 0.36 0.93 -0.75 4.76 5.20 2d1uA11 ASN 4 HB2 -0.19 0.03 0.01 -0.04 2.88 2.68 2d1uA11 ASN 4 HB3 -0.06 -0.03 0.00 -0.04 2.79 2.65 2d1uA11 ASN 4 HD21 -0.05 0.01 0.05 -0.04 7.03 6.99 2d1uA11 ASN 4 HD22 -0.02 0.00 0.04 -0.04 7.74 7.72 2d1uA11 ILE 5 H -0.08 0.56 0.22 -0.55 8.25 8.40 2d1uA11 ILE 5 HA -0.04 0.17 0.99 -0.75 4.18 4.55 2d1uA11 ILE 5 HB 0.00 -0.24 0.13 -0.04 1.89 1.74 2d1uA11 ILE 5 HG12 0.02 0.04 -0.14 -0.04 1.49 1.38 2d1uA11 ILE 5 HG13 -0.01 -0.08 -0.52 -0.04 1.21 0.56 2d1uA11 ILE 5 HG23 0.02 0.03 -0.08 -0.04 0.93 0.85 2d1uA11 ILE 5 HD13 0.11 0.04 -0.20 -0.04 0.88 0.79 2d1uA11 ALA 6 H -0.03 0.14 0.17 -0.55 8.40 8.13 2d1uA11 ALA 6 HA -0.05 0.15 0.75 -0.75 4.34 4.43 2d1uA11 ALA 6 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 2d1uA11 PRO 7 HA -0.00 0.14 0.45 -0.51 4.44 4.52 2d1uA11 PRO 7 HB2 -0.01 -0.12 0.20 -0.04 2.28 2.31 2d1uA11 PRO 7 HB3 -0.01 0.00 0.38 -0.04 2.02 2.35 2d1uA11 PRO 7 HG2 -0.01 0.04 0.02 -0.04 2.03 2.04 2d1uA11 PRO 7 HG3 -0.01 0.06 0.14 -0.04 2.03 2.18 2d1uA11 PRO 7 HD2 -0.02 0.09 0.24 -0.04 3.68 3.95 2d1uA11 PRO 7 HD3 -0.03 0.23 0.33 -0.04 3.65 4.14 2d1uA11 GLY 8 H -0.00 0.10 0.20 -0.55 8.43 8.18 2d1uA11 GLY 8 HA2 0.00 0.02 0.33 -0.51 4.01 3.86 2d1uA11 GLY 8 HA3 -0.00 0.25 0.83 -0.51 4.01 4.58 2d1uA11 SER 9 H 0.00 0.03 -0.02 -0.55 8.46 7.93 2d1uA11 SER 9 HA 0.01 0.19 0.50 -0.75 4.49 4.43 2d1uA11 SER 9 HB2 0.01 0.08 -0.30 -0.04 3.95 3.70 2d1uA11 SER 9 HB3 0.01 -0.36 0.08 -0.04 3.93 3.61 2d1uA11 LEU 10 H 0.01 0.69 0.32 -0.55 8.37 8.85 2d1uA11 LEU 10 HA 0.02 0.08 0.22 -0.75 4.35 3.91 2d1uA11 LEU 10 HB2 0.01 0.02 -0.49 -0.04 1.64 1.14 2d1uA11 LEU 10 HB3 0.02 0.08 -0.05 -0.04 1.64 1.65 2d1uA11 LEU 10 HG 0.02 -0.02 -0.14 -0.04 1.64 1.46 2d1uA11 LEU 10 HD13 0.01 0.05 -0.14 -0.04 0.93 0.81 2d1uA11 LEU 10 HD23 0.03 -0.01 -0.30 -0.04 0.89 0.56 2d1uA11 ASP 11 H 0.02 0.16 -0.17 -0.55 8.40 7.86 2d1uA11 ASP 11 HA 0.02 0.12 0.40 -0.75 4.63 4.41 2d1uA11 ASP 11 HB2 0.01 0.04 0.02 -0.04 2.71 2.74 2d1uA11 ASP 11 HB3 0.01 -0.03 0.08 -0.04 2.70 2.72 2d1uA11 LYS 12 H 0.01 0.07 -0.19 -0.55 8.42 7.76 2d1uA11 LYS 12 HA 0.00 0.07 0.39 -0.75 4.32 4.03 2d1uA11 LYS 12 HB2 0.01 0.07 0.06 -0.04 1.87 1.97 2d1uA11 LYS 12 HB3 0.01 0.05 -0.01 -0.04 1.79 1.79 2d1uA11 LYS 12 HG2 0.00 -0.05 -0.00 -0.04 1.46 1.37 2d1uA11 LYS 12 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 2d1uA11 LYS 12 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 2d1uA11 LYS 12 HD3 0.00 0.06 -0.02 -0.04 1.68 1.68 2d1uA11 LYS 12 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2d1uA11 LYS 12 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2d1uA11 ALA 13 H 0.03 0.69 -0.11 -0.55 8.40 8.46 2d1uA11 ALA 13 HA 0.05 0.02 0.29 -0.75 4.34 3.95 2d1uA11 ALA 13 HB3 0.04 0.03 -0.08 -0.04 1.41 1.36 2d1uA11 LEU 14 H 0.08 0.37 -0.53 -0.55 8.37 7.74 2d1uA11 LEU 14 HA 0.50 0.03 0.38 -0.75 4.35 4.50 2d1uA11 LEU 14 HB2 0.22 -0.07 0.03 -0.04 1.64 1.78 2d1uA11 LEU 14 HB3 0.10 0.27 0.13 -0.04 1.64 2.10 2d1uA11 LEU 14 HG -0.00 0.17 -0.04 -0.04 1.64 1.72 2d1uA11 LEU 14 HD13 -0.06 -0.03 -0.24 -0.04 0.93 0.56 2d1uA11 LEU 14 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 2d1uA11 ASN 15 H 0.01 0.39 -0.25 -0.55 8.53 8.13 2d1uA11 ASN 15 HA -0.16 0.04 0.52 -0.75 4.76 4.40 2d1uA11 ASN 15 HB2 -0.02 0.09 0.20 -0.04 2.88 3.11 2d1uA11 ASN 15 HB3 -0.05 -0.03 0.00 -0.04 2.79 2.67 2d1uA11 ASN 15 HD21 -0.02 0.59 0.12 -0.04 7.03 7.68 2d1uA11 ASN 15 HD22 -0.03 -0.09 -0.02 -0.04 7.74 7.56 2d1uA11 GLN 16 H 0.02 0.61 -0.12 -0.55 8.47 8.44 2d1uA11 GLN 16 HA 0.01 0.04 0.38 -0.75 4.36 4.04 2d1uA11 GLN 16 HB2 0.09 0.08 0.13 -0.04 2.15 2.42 2d1uA11 GLN 16 HB3 0.04 -0.03 0.01 -0.04 2.02 2.00 2d1uA11 GLN 16 HG2 0.02 0.06 -0.01 -0.04 2.40 2.43 2d1uA11 GLN 16 HG3 0.03 -0.05 -0.18 -0.04 2.39 2.15 2d1uA11 GLN 16 HE21 0.00 -0.04 -0.08 -0.04 6.97 6.81 2d1uA11 GLN 16 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 2d1uA11 TYR 17 H 0.23 0.48 -0.10 -0.55 8.29 8.34 2d1uA11 TYR 17 HA 0.27 0.07 0.41 -0.75 4.56 4.55 2d1uA11 TYR 17 HB2 0.21 0.00 -0.04 -0.04 3.06 3.19 2d1uA11 TYR 17 HB3 0.08 0.07 0.05 -0.04 2.98 3.14 2d1uA11 TYR 17 HD2 0.10 0.06 -0.06 -0.04 7.15 7.22 2d1uA11 TYR 17 HE2 0.18 -0.06 -0.01 -0.04 6.85 6.92 2d1uA11 ALA 18 H -0.70 0.37 -0.35 -0.55 8.40 7.18 2d1uA11 ALA 18 HA -0.60 -0.04 0.41 -0.75 4.34 3.35 2d1uA11 ALA 18 HB3 -0.60 0.04 0.16 -0.04 1.41 0.97 2d1uA11 ALA 19 H -0.14 0.49 -0.38 -0.55 8.40 7.82 2d1uA11 ALA 19 HA -0.08 0.02 0.49 -0.75 4.34 4.02 2d1uA11 ALA 19 HB3 -0.03 0.03 0.10 -0.04 1.41 1.46 2d1uA11 HIS 20 H 0.09 0.25 -0.30 -0.55 8.41 7.91 2d1uA11 HIS 20 HA 0.02 0.06 0.48 -0.75 4.63 4.44 2d1uA11 HIS 20 HB2 0.04 -0.05 0.06 -0.04 3.26 3.28 2d1uA11 HIS 20 HB3 0.05 0.06 0.14 -0.04 3.20 3.41 2d1uA11 HIS 20 HD2 0.21 -0.12 0.10 -0.04 6.97 7.12 2d1uA11 HIS 20 HE1 0.05 -0.02 -0.09 -0.04 7.75 7.64 2d1uA11 SER 21 H -0.22 0.32 -0.28 -0.55 8.46 7.74 2d1uA11 SER 21 HA -0.44 0.04 0.57 -0.75 4.49 3.91 2d1uA11 SER 21 HB2 0.16 0.05 0.20 -0.04 3.95 4.33 2d1uA11 SER 21 HB3 -0.03 -0.10 -0.01 -0.04 3.93 3.75 2d1uA11 GLY 22 H 0.01 0.48 0.14 -0.55 8.43 8.50 2d1uA11 GLY 22 HA2 -0.00 0.05 0.29 -0.51 4.01 3.83 2d1uA11 GLY 22 HA3 0.02 0.16 0.87 -0.51 4.01 4.54 2d1uA11 PHE 23 H 0.16 0.17 0.22 -0.55 8.34 8.34 2d1uA11 PHE 23 HA 0.01 0.18 0.89 -0.75 4.62 4.94 2d1uA11 PHE 23 HB2 0.10 0.16 0.23 -0.04 3.15 3.61 2d1uA11 PHE 23 HB3 -0.03 -0.05 -0.17 -0.04 3.06 2.77 2d1uA11 PHE 23 HD2 0.02 0.10 0.06 -0.04 7.28 7.42 2d1uA11 PHE 23 HE2 -0.10 -0.04 -0.09 -0.04 7.38 7.10 2d1uA11 PHE 23 HZ 0.14 -0.02 -0.13 -0.04 7.32 7.27 2d1uA11 THR 24 H 0.14 0.37 0.24 -0.55 8.28 8.47 2d1uA11 THR 24 HA -0.31 0.17 0.92 -0.75 4.39 4.41 2d1uA11 THR 24 HB 0.04 -0.00 0.01 -0.04 4.32 4.33 2d1uA11 THR 24 HG23 -0.05 -0.02 -0.03 -0.04 1.22 1.08 2d1uA11 LEU 25 H -0.20 0.23 0.20 -0.55 8.37 8.05 2d1uA11 LEU 25 HA 0.13 0.23 0.97 -0.75 4.35 4.93 2d1uA11 LEU 25 HB2 -0.20 0.03 -0.19 -0.04 1.64 1.24 2d1uA11 LEU 25 HB3 -0.14 -0.02 0.03 -0.04 1.64 1.47 2d1uA11 LEU 25 HG 0.13 0.05 -0.20 -0.04 1.64 1.58 2d1uA11 LEU 25 HD13 0.37 -0.02 -0.23 -0.04 0.93 1.01 2d1uA11 LEU 25 HD23 0.12 -0.02 -0.16 -0.04 0.89 0.79 2d1uA11 SER 26 H 0.11 0.85 0.26 -0.55 8.46 9.14 2d1uA11 SER 26 HA 0.02 0.15 0.99 -0.75 4.49 4.90 2d1uA11 SER 26 HB2 0.05 -0.03 -0.06 -0.04 3.95 3.87 2d1uA11 SER 26 HB3 0.05 -0.01 0.09 -0.04 3.93 4.02 2d1uA11 VAL 27 H 0.03 0.27 0.09 -0.55 8.24 8.09 2d1uA11 VAL 27 HA 0.06 0.19 0.97 -0.75 4.13 4.59 2d1uA11 VAL 27 HB 0.08 -0.02 -0.09 -0.04 2.12 2.05 2d1uA11 VAL 27 HG13 0.05 0.01 -0.09 -0.04 0.97 0.89 2d1uA11 VAL 27 HG23 0.05 -0.00 -0.15 -0.04 0.95 0.81 2d1uA11 ASP 28 H 0.04 0.24 0.13 -0.55 8.40 8.27 2d1uA11 ASP 28 HA 0.03 0.03 0.43 -0.75 4.63 4.37 2d1uA11 ASP 28 HB2 0.04 0.11 0.20 -0.04 2.71 3.02 2d1uA11 ASP 28 HB3 0.04 -0.01 0.21 -0.04 2.70 2.90 2d1uA11 ALA 29 H 0.02 0.23 0.34 -0.55 8.40 8.44 2d1uA11 ALA 29 HA 0.02 0.08 0.46 -0.75 4.34 4.15 2d1uA11 ALA 29 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 2d1uA11 SER 30 H 0.02 0.01 -0.44 -0.55 8.46 7.51 2d1uA11 SER 30 HA 0.01 0.09 0.35 -0.75 4.49 4.19 2d1uA11 SER 30 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 2d1uA11 SER 30 HB3 0.02 0.00 0.03 -0.04 3.93 3.94 2d1uA11 LEU 31 H 0.03 0.15 -0.23 -0.55 8.37 7.78 2d1uA11 LEU 31 HA 0.03 0.19 0.56 -0.75 4.35 4.37 2d1uA11 LEU 31 HB2 0.04 0.03 -0.06 -0.04 1.64 1.61 2d1uA11 LEU 31 HB3 0.04 0.04 0.04 -0.04 1.64 1.73 2d1uA11 LEU 31 HG 0.04 -0.08 -0.04 -0.04 1.64 1.52 2d1uA11 LEU 31 HD13 0.05 0.04 0.04 -0.04 0.93 1.02 2d1uA11 LEU 31 HD23 0.07 0.02 -0.00 -0.04 0.89 0.93 2d1uA11 THR 32 H 0.02 0.05 -0.29 -0.55 8.28 7.52 2d1uA11 THR 32 HA 0.02 0.03 0.28 -0.75 4.39 3.96 2d1uA11 THR 32 HB 0.02 0.08 0.12 -0.04 4.32 4.50 2d1uA11 THR 32 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.08 2d1uA11 ARG 33 H 0.02 0.37 -0.54 -0.55 8.46 7.76 2d1uA11 ARG 33 HA 0.01 -0.09 0.41 -0.75 4.34 3.92 2d1uA11 ARG 33 HB2 0.01 0.26 0.15 -0.04 1.90 2.29 2d1uA11 ARG 33 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 2d1uA11 ARG 33 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 2d1uA11 ARG 33 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 2d1uA11 ARG 33 HD2 0.01 -0.00 0.05 -0.04 3.22 3.23 2d1uA11 ARG 33 HD3 0.01 -0.04 0.01 -0.04 3.22 3.15 2d1uA11 GLY 34 H 0.01 0.11 0.32 -0.55 8.43 8.33 2d1uA11 GLY 34 HA2 0.01 -0.05 0.40 -0.51 4.01 3.86 2d1uA11 GLY 34 HA3 0.01 0.17 0.75 -0.51 4.01 4.43 2d1uA11 LYS 35 H 0.01 0.33 -0.61 -0.55 8.42 7.60 2d1uA11 LYS 35 HA 0.01 0.06 0.54 -0.75 4.32 4.17 2d1uA11 LYS 35 HB2 0.02 0.27 0.05 -0.04 1.87 2.17 2d1uA11 LYS 35 HB3 0.01 -0.07 -0.07 -0.04 1.79 1.62 2d1uA11 LYS 35 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 2d1uA11 LYS 35 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 2d1uA11 LYS 35 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 2d1uA11 LYS 35 HD3 0.02 0.21 -0.13 -0.04 1.68 1.74 2d1uA11 LYS 35 HE2 0.02 -0.11 -0.32 -0.04 2.99 2.55 2d1uA11 LYS 35 HE3 0.01 0.04 -0.10 -0.04 2.99 2.91 2d1uA11 GLN 36 H 0.01 0.20 0.18 -0.55 8.47 8.31 2d1uA11 GLN 36 HA 0.01 -0.15 0.93 -0.75 4.36 4.39 2d1uA11 GLN 36 HB2 0.00 -0.22 0.11 -0.04 2.15 2.00 2d1uA11 GLN 36 HB3 0.00 0.14 -0.08 -0.04 2.02 2.04 2d1uA11 GLN 36 HG2 0.00 0.03 -0.14 -0.04 2.40 2.25 2d1uA11 GLN 36 HG3 -0.00 -0.01 -0.11 -0.04 2.39 2.23 2d1uA11 GLN 36 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 2d1uA11 GLN 36 HE22 0.00 0.03 -0.01 -0.04 7.69 7.68 2d1uA11 SER 37 H 0.00 0.02 0.09 -0.55 8.46 8.03 2d1uA11 SER 37 HA -0.01 0.15 0.53 -0.75 4.49 4.41 2d1uA11 SER 37 HB2 -0.00 0.09 -0.10 -0.04 3.95 3.91 2d1uA11 SER 37 HB3 0.01 -0.17 -0.22 -0.04 3.93 3.51 2d1uA11 ASN 38 H -0.02 0.25 0.14 -0.55 8.53 8.35 2d1uA11 ASN 38 HA -0.01 -0.14 0.58 -0.75 4.76 4.43 2d1uA11 ASN 38 HB2 -0.03 0.22 0.25 -0.04 2.88 3.28 2d1uA11 ASN 38 HB3 -0.02 0.07 0.10 -0.04 2.79 2.89 2d1uA11 ASN 38 HD21 -0.03 0.14 0.08 -0.04 7.03 7.18 2d1uA11 ASN 38 HD22 -0.02 -0.08 0.05 -0.04 7.74 7.65 2d1uA11 GLY 39 H -0.02 -0.04 0.24 -0.55 8.43 8.07 2d1uA11 GLY 39 HA2 -0.01 -0.03 0.23 -0.51 4.01 3.69 2d1uA11 GLY 39 HA3 -0.03 0.25 0.30 -0.51 4.01 4.02 2d1uA11 LEU 40 H -0.02 0.00 0.22 -0.55 8.37 8.02 2d1uA11 LEU 40 HA -0.03 0.28 0.83 -0.75 4.35 4.68 2d1uA11 LEU 40 HB2 -0.02 0.02 -0.06 -0.04 1.64 1.53 2d1uA11 LEU 40 HB3 0.00 -0.11 -0.03 -0.04 1.64 1.46 2d1uA11 LEU 40 HG 0.12 0.15 -0.03 -0.04 1.64 1.84 2d1uA11 LEU 40 HD13 -0.13 -0.00 -0.05 -0.04 0.93 0.70 2d1uA11 LEU 40 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 2d1uA11 HIS 41 H 0.14 0.17 0.03 -0.55 8.41 8.21 2d1uA11 HIS 41 HA 0.04 0.06 0.68 -0.75 4.63 4.65 2d1uA11 HIS 41 HB2 0.02 0.05 -0.36 -0.04 3.26 2.93 2d1uA11 HIS 41 HB3 0.04 -0.02 0.11 -0.04 3.20 3.29 2d1uA11 HIS 41 HD2 0.01 -0.05 -0.02 -0.04 6.97 6.88 2d1uA11 HIS 41 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 2d1uA11 GLY 42 H 0.18 0.26 0.09 -0.55 8.43 8.41 2d1uA11 GLY 42 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 2d1uA11 GLY 42 HA3 0.07 0.25 0.91 -0.51 4.01 4.72 2d1uA11 ASP 43 H -0.36 0.15 0.10 -0.55 8.40 7.73 2d1uA11 ASP 43 HA -0.15 0.26 0.28 -0.75 4.63 4.27 2d1uA11 ASP 43 HB2 -0.26 -0.03 0.10 -0.04 2.71 2.48 2d1uA11 ASP 43 HB3 -0.14 0.18 -0.10 -0.04 2.70 2.60 2d1uA11 TYR 44 H -0.01 0.58 0.08 -0.55 8.29 8.40 2d1uA11 TYR 44 HA -0.01 0.01 0.64 -0.75 4.56 4.45 2d1uA11 TYR 44 HB2 -0.01 0.05 -0.06 -0.04 3.06 2.99 2d1uA11 TYR 44 HB3 -0.02 -0.17 -0.25 -0.04 2.98 2.50 2d1uA11 TYR 44 HD2 -0.02 -0.03 -0.28 -0.04 7.15 6.79 2d1uA11 TYR 44 HE2 -0.01 0.10 -0.17 -0.04 6.85 6.73 2d1uA11 ASP 45 H 0.09 0.08 0.09 -0.55 8.40 8.11 2d1uA11 ASP 45 HA 0.08 0.25 0.37 -0.75 4.63 4.58 2d1uA11 ASP 45 HB2 -0.01 -0.22 0.10 -0.04 2.71 2.54 2d1uA11 ASP 45 HB3 -0.02 -0.01 0.22 -0.04 2.70 2.85 2d1uA11 VAL 46 H -0.08 0.18 0.15 -0.55 8.24 7.95 2d1uA11 VAL 46 HA -0.06 0.19 0.38 -0.75 4.13 3.89 2d1uA11 VAL 46 HB -0.25 0.13 0.11 -0.04 2.12 2.07 2d1uA11 VAL 46 HG13 -0.31 -0.00 0.06 -0.04 0.97 0.67 2d1uA11 VAL 46 HG23 -0.88 0.02 -0.13 -0.04 0.95 -0.08 2d1uA11 GLU 47 H -0.23 0.06 -0.10 -0.55 8.60 7.79 2d1uA11 GLU 47 HA -0.44 0.15 0.44 -0.75 4.29 3.69 2d1uA11 GLU 47 HB2 -0.14 -0.08 0.08 -0.04 2.09 1.92 2d1uA11 GLU 47 HB3 -0.17 0.08 -0.04 -0.04 1.99 1.82 2d1uA11 GLU 47 HG2 -0.51 0.07 -0.02 -0.04 2.34 1.84 2d1uA11 GLU 47 HG3 -0.61 -0.05 -0.04 -0.04 2.34 1.60 2d1uA11 SER 48 H -0.06 -0.00 -0.18 -0.55 8.46 7.67 2d1uA11 SER 48 HA -0.05 0.10 0.30 -0.75 4.49 4.09 2d1uA11 SER 48 HB2 0.05 -0.14 0.11 -0.04 3.95 3.93 2d1uA11 SER 48 HB3 0.19 0.09 -0.05 -0.04 3.93 4.12 2d1uA11 GLY 49 H 0.04 0.50 -0.47 -0.55 8.43 7.96 2d1uA11 GLY 49 HA2 -0.13 0.03 0.29 -0.51 4.01 3.68 2d1uA11 GLY 49 HA3 0.07 0.24 0.15 -0.51 4.01 3.96 2d1uA11 LEU 50 H -0.17 0.38 -0.42 -0.55 8.37 7.61 2d1uA11 LEU 50 HA -0.96 0.00 0.32 -0.75 4.35 2.95 2d1uA11 LEU 50 HB2 -0.17 0.01 0.08 -0.04 1.64 1.52 2d1uA11 LEU 50 HB3 -0.26 0.13 0.24 -0.04 1.64 1.70 2d1uA11 LEU 50 HG -0.14 0.01 -0.33 -0.04 1.64 1.14 2d1uA11 LEU 50 HD13 -0.15 -0.03 -0.12 -0.04 0.93 0.59 2d1uA11 LEU 50 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.63 2d1uA11 GLN 51 H -0.18 0.57 -0.17 -0.55 8.47 8.14 2d1uA11 GLN 51 HA -0.11 -0.03 0.35 -0.75 4.36 3.81 2d1uA11 GLN 51 HB2 -0.11 0.13 0.03 -0.04 2.15 2.16 2d1uA11 GLN 51 HB3 -0.08 -0.06 0.05 -0.04 2.02 1.89 2d1uA11 GLN 51 HG2 -0.10 -0.03 0.04 -0.04 2.40 2.27 2d1uA11 GLN 51 HG3 -0.07 -0.02 -0.03 -0.04 2.39 2.23 2d1uA11 GLN 51 HE21 0.01 0.04 0.04 -0.04 6.97 7.01 2d1uA11 GLN 51 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.62 2d1uA11 GLN 52 H -0.22 0.29 -0.63 -0.55 8.47 7.37 2d1uA11 GLN 52 HA -0.19 0.00 0.50 -0.75 4.36 3.91 2d1uA11 GLN 52 HB2 -0.38 0.09 0.16 -0.04 2.15 1.97 2d1uA11 GLN 52 HB3 -0.32 0.00 -0.04 -0.04 2.02 1.63 2d1uA11 GLN 52 HG2 -0.44 -0.04 -0.02 -0.04 2.40 1.85 2d1uA11 GLN 52 HG3 -1.05 -0.05 -0.05 -0.04 2.39 1.20 2d1uA11 GLN 52 HE21 -0.23 -0.05 0.02 -0.04 6.97 6.67 2d1uA11 GLN 52 HE22 -0.12 -0.01 0.05 -0.04 7.69 7.58 2d1uA11 LEU 53 H -0.24 0.38 -0.25 -0.55 8.37 7.72 2d1uA11 LEU 53 HA -0.10 0.34 0.45 -0.75 4.35 4.28 2d1uA11 LEU 53 HB2 -0.37 0.15 0.17 -0.04 1.64 1.55 2d1uA11 LEU 53 HB3 -0.12 -0.10 -0.15 -0.04 1.64 1.22 2d1uA11 LEU 53 HG -0.01 -0.03 -0.13 -0.04 1.64 1.42 2d1uA11 LEU 53 HD13 -0.03 0.03 -0.25 -0.04 0.93 0.65 2d1uA11 LEU 53 HD23 -0.22 -0.00 -0.15 -0.04 0.89 0.47 2d1uA11 LEU 54 H -0.14 0.37 -0.02 -0.55 8.37 8.03 2d1uA11 LEU 54 HA -0.04 0.07 0.47 -0.75 4.35 4.09 2d1uA11 LEU 54 HB2 -0.02 -0.05 0.04 -0.04 1.64 1.57 2d1uA11 LEU 54 HB3 -0.05 0.02 0.02 -0.04 1.64 1.60 2d1uA11 LEU 54 HG -0.03 -0.03 -0.10 -0.04 1.64 1.44 2d1uA11 LEU 54 HD13 -0.08 -0.02 -0.15 -0.04 0.93 0.64 2d1uA11 LEU 54 HD23 -0.04 -0.05 -0.12 -0.04 0.89 0.64 2d1uA11 ASP 55 H -0.10 0.12 -0.85 -0.55 8.40 7.03 2d1uA11 ASP 55 HA -0.07 -0.19 0.40 -0.75 4.63 4.02 2d1uA11 ASP 55 HB2 -0.11 0.09 0.23 -0.04 2.71 2.88 2d1uA11 ASP 55 HB3 -0.08 -0.02 0.06 -0.04 2.70 2.62 2d1uA11 GLY 56 H -0.05 -0.10 0.27 -0.55 8.43 7.99 2d1uA11 GLY 56 HA2 -0.04 0.00 0.33 -0.51 4.01 3.79 2d1uA11 GLY 56 HA3 -0.04 0.16 0.59 -0.51 4.01 4.22 2d1uA11 SER 57 H -0.05 0.03 0.25 -0.55 8.46 8.14 2d1uA11 SER 57 HA -0.07 0.24 0.99 -0.75 4.49 4.89 2d1uA11 SER 57 HB2 -0.09 0.05 -0.05 -0.04 3.95 3.82 2d1uA11 SER 57 HB3 -0.05 0.03 -0.03 -0.04 3.93 3.83 2d1uA11 GLY 58 H -0.06 -0.07 0.13 -0.55 8.43 7.88 2d1uA11 GLY 58 HA2 -0.05 -0.03 0.41 -0.51 4.01 3.82 2d1uA11 GLY 58 HA3 -0.07 0.21 0.68 -0.51 4.01 4.32 2d1uA11 LEU 59 H -0.04 0.12 0.17 -0.55 8.37 8.08 2d1uA11 LEU 59 HA -0.04 0.17 0.92 -0.75 4.35 4.65 2d1uA11 LEU 59 HB2 -0.01 -0.09 -0.03 -0.04 1.64 1.47 2d1uA11 LEU 59 HB3 0.01 0.12 0.18 -0.04 1.64 1.91 2d1uA11 LEU 59 HG -0.07 0.11 -0.07 -0.04 1.64 1.57 2d1uA11 LEU 59 HD13 -0.04 -0.05 -0.23 -0.04 0.93 0.56 2d1uA11 LEU 59 HD23 0.01 -0.05 -0.33 -0.04 0.89 0.47 2d1uA11 GLN 60 H 0.02 0.48 0.25 -0.55 8.47 8.68 2d1uA11 GLN 60 HA 0.04 0.17 0.94 -0.75 4.36 4.75 2d1uA11 GLN 60 HB2 0.04 0.01 0.02 -0.04 2.15 2.19 2d1uA11 GLN 60 HB3 0.02 0.01 -0.03 -0.04 2.02 1.98 2d1uA11 GLN 60 HG2 0.05 -0.09 0.05 -0.04 2.40 2.37 2d1uA11 GLN 60 HG3 0.04 0.01 -0.20 -0.04 2.39 2.19 2d1uA11 GLN 60 HE21 0.04 0.07 -0.78 -0.04 6.97 6.26 2d1uA11 GLN 60 HE22 0.05 0.35 -0.38 -0.04 7.69 7.67 2d1uA11 VAL 61 H 0.10 0.20 0.16 -0.55 8.24 8.16 2d1uA11 VAL 61 HA 0.17 0.45 1.08 -0.75 4.13 5.07 2d1uA11 VAL 61 HB 0.32 -0.03 0.03 -0.04 2.12 2.40 2d1uA11 VAL 61 HG13 0.42 -0.02 -0.17 -0.04 0.97 1.16 2d1uA11 VAL 61 HG23 0.09 0.01 -0.37 -0.04 0.95 0.65 2d1uA11 LYS 62 H 0.13 0.46 0.27 -0.55 8.42 8.73 2d1uA11 LYS 62 HA -0.14 0.17 0.89 -0.75 4.32 4.48 2d1uA11 LYS 62 HB2 -0.10 0.12 0.03 -0.04 1.87 1.88 2d1uA11 LYS 62 HB3 -0.03 -0.00 -0.06 -0.04 1.79 1.66 2d1uA11 LYS 62 HG2 0.01 -0.02 0.10 -0.04 1.46 1.50 2d1uA11 LYS 62 HG3 -0.02 0.02 -0.05 -0.04 1.46 1.37 2d1uA11 LYS 62 HD2 0.04 -0.12 -0.44 -0.04 1.69 1.13 2d1uA11 LYS 62 HD3 0.04 0.04 -0.17 -0.04 1.68 1.55 2d1uA11 LYS 62 HE2 0.03 -0.00 -0.11 -0.04 2.99 2.86 2d1uA11 LYS 62 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 2d1uA11 PRO 63 HA -0.69 0.16 0.43 -0.51 4.44 3.83 2d1uA11 PRO 63 HB2 -0.47 0.05 -0.09 -0.04 2.28 1.74 2d1uA11 PRO 63 HB3 -1.39 -0.03 -0.03 -0.04 2.02 0.53 2d1uA11 PRO 63 HG2 -0.37 0.06 0.02 -0.04 2.03 1.70 2d1uA11 PRO 63 HG3 -0.66 0.02 0.04 -0.04 2.03 1.39 2d1uA11 PRO 63 HD2 -0.36 0.11 0.24 -0.04 3.68 3.62 2d1uA11 PRO 63 HD3 -1.10 0.13 0.14 -0.04 3.65 2.78 2d1uA11 LEU 64 H -0.18 0.34 0.25 -0.55 8.37 8.23 2d1uA11 LEU 64 HA -0.09 0.22 0.95 -0.75 4.35 4.67 2d1uA11 LEU 64 HB2 -0.02 -0.16 0.09 -0.04 1.64 1.51 2d1uA11 LEU 64 HB3 -0.03 -0.01 0.03 -0.04 1.64 1.59 2d1uA11 LEU 64 HG -0.02 0.23 -0.14 -0.04 1.64 1.66 2d1uA11 LEU 64 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.75 2d1uA11 LEU 64 HD23 -0.03 0.05 -0.24 -0.04 0.89 0.63 2d1uA11 GLY 65 H -0.03 0.05 0.08 -0.55 8.43 7.98 2d1uA11 GLY 65 HA2 -0.03 0.29 0.88 -0.51 4.01 4.63 2d1uA11 GLY 65 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.86 2d1uA11 ASN 66 H 0.02 0.18 0.12 -0.55 8.53 8.29 2d1uA11 ASN 66 HA 0.03 0.12 0.55 -0.75 4.76 4.71 2d1uA11 ASN 66 HB2 0.02 -0.01 0.18 -0.04 2.88 3.03 2d1uA11 ASN 66 HB3 0.04 0.03 0.20 -0.04 2.79 3.02 2d1uA11 ASN 66 HD21 0.06 0.02 -0.15 -0.04 7.03 6.92 2d1uA11 ASN 66 HD22 0.04 0.03 -0.01 -0.04 7.74 7.75 2d1uA11 ASN 67 H 0.07 0.35 0.30 -0.55 8.53 8.70 2d1uA11 ASN 67 HA 0.28 0.04 0.29 -0.75 4.76 4.62 2d1uA11 ASN 67 HB2 0.17 -0.02 -0.16 -0.04 2.88 2.83 2d1uA11 ASN 67 HB3 0.30 -0.05 0.25 -0.04 2.79 3.26 2d1uA11 ASN 67 HD21 0.15 -0.00 0.01 -0.04 7.03 7.15 2d1uA11 ASN 67 HD22 0.14 -0.00 0.03 -0.04 7.74 7.86 2d1uA11 SER 68 H 0.08 -0.04 -0.87 -0.55 8.46 7.08 2d1uA11 SER 68 HA 0.28 0.42 0.78 -0.75 4.49 5.22 2d1uA11 SER 68 HB2 0.05 -0.03 -0.03 -0.04 3.95 3.90 2d1uA11 SER 68 HB3 0.08 0.08 -0.08 -0.04 3.93 3.96 2d1uA11 TRP 69 H 0.64 0.67 0.33 -0.55 7.97 9.06 2d1uA11 TRP 69 HA 0.10 0.22 0.77 -0.75 4.62 4.95 2d1uA11 TRP 69 HB2 0.41 0.02 -0.01 -0.04 3.23 3.61 2d1uA11 TRP 69 HB3 0.15 0.00 -0.14 -0.04 3.23 3.20 2d1uA11 TRP 69 HD1 0.39 0.29 -0.38 -0.04 7.22 7.47 2d1uA11 TRP 69 HE1 -0.00 -0.02 -0.13 -0.04 10.20 10.00 2d1uA11 TRP 69 HE3 0.03 -0.01 -0.32 -0.04 7.59 7.25 2d1uA11 TRP 69 HZ2 -0.07 -0.01 -0.06 -0.04 7.44 7.26 2d1uA11 TRP 69 HZ3 -0.02 0.08 -0.07 -0.04 7.13 7.08 2d1uA11 TRP 69 HH2 -0.04 -0.01 -0.03 -0.04 7.19 7.06 2d1uA11 THR 70 H 0.22 0.45 0.23 -0.55 8.28 8.62 2d1uA11 THR 70 HA 0.15 0.14 0.89 -0.75 4.39 4.82 2d1uA11 THR 70 HB 0.08 -0.07 -0.08 -0.04 4.32 4.20 2d1uA11 THR 70 HG23 0.05 0.06 -0.05 -0.04 1.22 1.23 2d1uA11 LEU 71 H 0.10 0.16 0.19 -0.55 8.37 8.28 2d1uA11 LEU 71 HA 0.10 0.35 0.99 -0.75 4.35 5.04 2d1uA11 LEU 71 HB2 0.09 -0.09 0.07 -0.04 1.64 1.67 2d1uA11 LEU 71 HB3 0.06 0.02 -0.08 -0.04 1.64 1.60 2d1uA11 LEU 71 HG 0.06 -0.01 -0.11 -0.04 1.64 1.54 2d1uA11 LEU 71 HD13 0.05 0.08 -0.14 -0.04 0.93 0.88 2d1uA11 LEU 71 HD23 0.14 -0.01 -0.32 -0.04 0.89 0.65 2d1uA11 GLU 72 H 0.06 0.47 0.34 -0.55 8.60 8.92 2d1uA11 GLU 72 HA 0.07 0.13 0.78 -0.75 4.29 4.52 2d1uA11 GLU 72 HB2 0.05 -0.01 -0.08 -0.04 2.09 2.02 2d1uA11 GLU 72 HB3 0.06 0.10 -0.04 -0.04 1.99 2.07 2d1uA11 GLU 72 HG2 0.05 -0.01 -0.00 -0.04 2.34 2.33 2d1uA11 GLU 72 HG3 0.06 0.04 0.14 -0.04 2.34 2.54 2d1uA11 PRO 73 HA -0.01 0.05 0.52 -0.51 4.44 4.48 2d1uA11 PRO 73 HB2 0.37 0.08 0.01 -0.04 2.28 2.69 2d1uA11 PRO 73 HB3 0.27 0.01 0.11 -0.04 2.02 2.37 2d1uA11 PRO 73 HG2 0.20 0.04 0.15 -0.04 2.03 2.38 2d1uA11 PRO 73 HG3 0.24 0.03 0.11 -0.04 2.03 2.36 2d1uA11 PRO 73 HD2 0.09 0.10 0.24 -0.04 3.68 4.07 2d1uA11 PRO 73 HD3 0.11 0.11 0.20 -0.04 3.65 4.02 2d1uA11 ALA 74 H -0.09 0.20 0.31 -0.55 8.40 8.28 2d1uA11 ALA 74 HA 0.02 0.14 0.82 -0.75 4.34 4.57 2d1uA11 ALA 74 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 2d1uA11 PRO 75 HA 0.02 0.03 0.45 -0.51 4.44 4.43 2d1uA11 PRO 75 HB2 0.02 0.01 -0.04 -0.04 2.28 2.23 2d1uA11 PRO 75 HB3 0.05 0.00 0.09 -0.04 2.02 2.13 2d1uA11 PRO 75 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 2d1uA11 PRO 75 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 2d1uA11 PRO 75 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 2d1uA11 PRO 75 HD3 0.03 0.15 0.19 -0.04 3.65 3.98 2d1uA11 ALA 76 H -0.06 0.19 0.21 -0.55 8.40 8.19 2d1uA11 ALA 76 HA -0.05 0.01 0.42 -0.75 4.34 3.96 2d1uA11 ALA 76 HB3 -0.15 0.05 -0.03 -0.04 1.41 1.25 2d1uA11 PRO 77 HA 0.01 0.03 0.42 -0.51 4.44 4.39 2d1uA11 PRO 77 HB2 -0.01 -0.02 -0.09 -0.04 2.28 2.13 2d1uA11 PRO 77 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 2d1uA11 PRO 77 HG2 -0.03 0.05 -0.08 -0.04 2.03 1.93 2d1uA11 PRO 77 HG3 -0.02 0.03 0.02 -0.04 2.03 2.02 2d1uA11 PRO 77 HD2 -0.05 0.17 0.19 -0.04 3.68 3.95 2d1uA11 PRO 77 HD3 -0.03 0.11 0.13 -0.04 3.65 3.82 2d1uA11 LYS 78 H 0.02 0.07 0.12 -0.55 8.42 8.07 2d1uA11 LYS 78 HA 0.04 0.08 0.41 -0.75 4.32 4.10 2d1uA11 LYS 78 HB2 0.02 -0.05 0.23 -0.04 1.87 2.04 2d1uA11 LYS 78 HB3 0.04 0.05 0.07 -0.04 1.79 1.90 2d1uA11 LYS 78 HG2 0.06 -0.03 0.11 -0.04 1.46 1.56 2d1uA11 LYS 78 HG3 0.04 0.02 0.09 -0.04 1.46 1.57 2d1uA11 LYS 78 HD2 0.11 0.00 0.05 -0.04 1.69 1.81 2d1uA11 LYS 78 HD3 0.10 0.00 0.07 -0.04 1.68 1.81 2d1uA11 LYS 78 HE2 0.05 0.05 0.03 -0.04 2.99 3.08 2d1uA11 LYS 78 HE3 0.07 -0.04 0.07 -0.04 2.99 3.04 2d1uA11 GLU 79 H 0.01 0.18 0.05 -0.55 8.60 8.29 2d1uA11 GLU 79 HA -0.01 0.09 0.48 -0.75 4.29 4.10 2d1uA11 GLU 79 HB2 0.01 0.07 -0.32 -0.04 2.09 1.80 2d1uA11 GLU 79 HB3 0.01 0.09 -0.05 -0.04 1.99 2.00 2d1uA11 GLU 79 HG2 0.00 -0.07 -0.05 -0.04 2.34 2.18 2d1uA11 GLU 79 HG3 -0.01 -0.17 0.03 -0.04 2.34 2.15 2d1uA11 ASP 80 H -0.01 0.15 0.09 -0.55 8.40 8.08 2d1uA11 ASP 80 HA -0.00 0.05 0.41 -0.75 4.63 4.32 2d1uA11 ASP 80 HB2 -0.01 -0.08 0.15 -0.04 2.71 2.73 2d1uA11 ASP 80 HB3 -0.01 0.02 0.03 -0.04 2.70 2.70 2d1uA11 ALA 81 H -0.00 -0.03 -0.08 -0.55 8.40 7.74 2d1uA11 ALA 81 HA -0.00 0.11 0.39 -0.75 4.34 4.09 2d1uA11 ALA 81 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.41 2d1uA11 LEU 82 H 0.00 0.10 0.04 -0.55 8.37 7.97 2d1uA11 LEU 82 HA 0.01 0.29 0.89 -0.75 4.35 4.79 2d1uA11 LEU 82 HB2 0.00 -0.04 0.18 -0.04 1.64 1.74 2d1uA11 LEU 82 HB3 0.00 0.00 0.20 -0.04 1.64 1.80 2d1uA11 LEU 82 HG 0.00 0.06 -0.22 -0.04 1.64 1.45 2d1uA11 LEU 82 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2d1uA11 LEU 82 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2d1uA11 THR 83 H 0.01 0.23 -0.26 -0.55 8.28 7.71 2d1uA11 THR 83 HA 0.01 0.23 0.86 -0.75 4.39 4.73 2d1uA11 THR 83 HB 0.00 0.02 -0.13 -0.04 4.32 4.17 2d1uA11 THR 83 HG23 0.00 0.00 -0.14 -0.04 1.22 1.05 2d1uA11 VAL 84 H 0.01 0.18 0.05 -0.55 8.24 7.93 2d1uA11 VAL 84 HA 0.02 0.20 0.91 -0.75 4.13 4.51 2d1uA11 VAL 84 HB 0.01 -0.00 0.21 -0.04 2.12 2.30 2d1uA11 VAL 84 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 2d1uA11 VAL 84 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 2d1uA11 VAL 85 H 0.01 0.20 -0.01 -0.55 8.24 7.89 2d1uA11 VAL 85 HA 0.01 0.20 0.86 -0.75 4.13 4.45 2d1uA11 VAL 85 HB 0.01 0.03 0.04 -0.04 2.12 2.16 2d1uA11 VAL 85 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 2d1uA11 VAL 85 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.86 2d1uA11 GLY 86 H 0.02 0.03 0.12 -0.55 8.43 8.06 2d1uA11 GLY 86 HA2 0.04 0.20 0.70 -0.51 4.01 4.45 2d1uA11 GLY 86 HA3 0.04 0.06 0.30 -0.51 4.01 3.90 2d1uA11 ASP 87 H 0.11 0.29 0.17 -0.55 8.40 8.42 2d1uA11 ASP 87 HA 0.11 0.08 0.56 -0.75 4.63 4.63 2d1uA11 ASP 87 HB2 0.06 0.13 -0.17 -0.04 2.71 2.68 2d1uA11 ASP 87 HB3 0.07 -0.02 -0.09 -0.04 2.70 2.63 2d1uA11 TRP 88 H 0.21 0.20 0.13 -0.55 7.97 7.96 2d1uA11 TRP 88 HA 0.00 0.18 0.91 -0.75 4.62 4.96 2d1uA11 TRP 88 HB2 0.00 0.08 -0.13 -0.04 3.23 3.14 2d1uA11 TRP 88 HB3 0.00 -0.04 0.07 -0.04 3.23 3.22 2d1uA11 TRP 88 HD1 0.00 -0.05 -0.09 -0.04 7.22 7.04 2d1uA11 TRP 88 HE1 0.00 -0.03 -0.10 -0.04 10.20 10.03 2d1uA11 TRP 88 HE3 0.00 0.11 0.17 -0.04 7.59 7.83 2d1uA11 TRP 88 HZ2 0.01 0.01 -0.09 -0.04 7.44 7.33 2d1uA11 TRP 88 HZ3 0.01 -0.02 0.04 -0.04 7.13 7.11 2d1uA11 TRP 88 HH2 0.01 -0.04 0.01 -0.04 7.19 7.13 2d1uA11 LEU 89 H -0.66 0.23 0.05 -0.55 8.37 7.44 2d1uA11 LEU 89 HA -0.23 0.11 0.84 -0.75 4.35 4.32 2d1uA11 LEU 89 HB2 -0.21 -0.03 0.03 -0.04 1.64 1.39 2d1uA11 LEU 89 HB3 -0.36 0.05 0.20 -0.04 1.64 1.49 2d1uA11 LEU 89 HG -0.13 -0.00 -0.02 -0.04 1.64 1.44 2d1uA11 LEU 89 HD13 -0.16 0.01 -0.23 -0.04 0.93 0.52 2d1uA11 LEU 89 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.70 2d1uA11 GLY 90 H -0.24 0.19 -0.00 -0.55 8.43 7.83 2d1uA11 GLY 90 HA2 -0.34 0.19 0.53 -0.51 4.01 3.88 2d1uA11 GLY 90 HA3 -0.11 -0.05 0.36 -0.51 4.01 3.70 2d1uA11 ASP 91 H -0.05 0.11 0.11 -0.55 8.40 8.02 2d1uA11 ASP 91 HA -0.04 0.01 0.31 -0.75 4.63 4.16 2d1uA11 ASP 91 HB2 -0.07 -0.06 -0.15 -0.04 2.71 2.39 2d1uA11 ASP 91 HB3 -0.08 0.27 0.05 -0.04 2.70 2.89 2d1uA11 ALA 92 H -0.02 0.00 -0.30 -0.55 8.40 7.53 2d1uA11 ALA 92 HA -0.03 0.24 0.77 -0.75 4.34 4.57 2d1uA11 ALA 92 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2d1uA11 ARG 93 H -0.02 0.30 -0.41 -0.55 8.46 7.79 2d1uA11 ARG 93 HA -0.00 0.20 0.85 -0.75 4.34 4.63 2d1uA11 ARG 93 HB2 -0.00 0.03 0.01 -0.04 1.90 1.90 2d1uA11 ARG 93 HB3 0.00 -0.02 -0.17 -0.04 1.80 1.58 2d1uA11 ARG 93 HG2 -0.01 -0.12 -0.14 -0.04 1.67 1.36 2d1uA11 ARG 93 HG3 -0.01 0.06 -0.37 -0.04 1.67 1.31 2d1uA11 ARG 93 HD2 -0.00 0.05 -0.09 -0.04 3.22 3.13 2d1uA11 ARG 93 HD3 -0.00 -0.05 -0.07 -0.04 3.22 3.06 2d1uA11 GLU 94 H -0.01 0.14 0.09 -0.55 8.60 8.27 2d1uA11 GLU 94 HA -0.02 0.00 0.47 -0.75 4.29 3.99 2d1uA11 GLU 94 HB2 -0.02 -0.02 0.16 -0.04 2.09 2.17 2d1uA11 GLU 94 HB3 -0.02 0.12 -0.01 -0.04 1.99 2.03 2d1uA11 GLU 94 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 2d1uA11 GLU 94 HG3 -0.02 0.01 0.04 -0.04 2.34 2.34 2d1uA11 ASN 95 H -0.02 0.11 0.29 -0.55 8.53 8.37 2d1uA11 ASN 95 HA -0.02 0.17 0.75 -0.75 4.76 4.91 2d1uA11 ASN 95 HB2 -0.02 0.10 0.08 -0.04 2.88 3.00 2d1uA11 ASN 95 HB3 -0.02 -0.02 0.05 -0.04 2.79 2.75 2d1uA11 ASN 95 HD21 -0.02 0.02 -0.03 -0.04 7.03 6.96 2d1uA11 ASN 95 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68 2d1uA11 ASP 96 H -0.02 -0.01 0.10 -0.55 8.40 7.92 2d1uA11 ASP 96 HA -0.04 0.18 0.85 -0.75 4.63 4.87 2d1uA11 ASP 96 HB2 -0.02 -0.02 0.10 -0.04 2.71 2.73 2d1uA11 ASP 96 HB3 -0.03 0.03 0.00 -0.04 2.70 2.66 2d1uA11 LEU 97 H -0.05 0.27 0.14 -0.55 8.37 8.18 2d1uA11 LEU 97 HA -0.03 0.08 0.61 -0.75 4.35 4.26 2d1uA11 LEU 97 HB2 -0.03 0.03 -0.02 -0.04 1.64 1.58 2d1uA11 LEU 97 HB3 -0.04 0.08 -0.36 -0.04 1.64 1.28 2d1uA11 LEU 97 HG -0.10 -0.03 -0.18 -0.04 1.64 1.28 2d1uA11 LEU 97 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.75 2d1uA11 LEU 97 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.61 2d1uA11 GLU 98 H -0.02 0.16 0.10 -0.55 8.60 8.29 2d1uA11 GLU 98 HA -0.07 0.14 0.82 -0.75 4.29 4.44 2d1uA11 GLU 98 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 2d1uA11 GLU 98 HB3 0.02 0.08 -0.09 -0.04 1.99 1.96 2d1uA11 GLU 98 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.27 2d1uA11 GLU 98 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.29 2d1uA11 HIS 99 H -0.00 0.13 0.13 -0.55 8.41 8.12 2d1uA11 HIS 99 HA 0.02 0.05 0.43 -0.75 4.63 4.38 2d1uA11 HIS 99 HB2 0.04 -0.03 0.21 -0.04 3.26 3.44 2d1uA11 HIS 99 HB3 0.05 0.02 0.05 -0.04 3.20 3.27 2d1uA11 HIS 99 HD2 -0.01 0.03 -0.00 -0.04 6.97 6.94 2d1uA11 HIS 99 HE1 0.00 -0.00 0.02 -0.04 7.75 7.72 2d1uA11 HIS 100 H 0.15 0.30 0.35 -0.55 8.41 8.66 2d1uA11 HIS 100 HA 0.15 0.07 0.50 -0.75 4.63 4.60 2d1uA11 HIS 100 HB2 0.07 0.01 -0.49 -0.04 3.26 2.82 2d1uA11 HIS 100 HB3 0.07 0.01 -0.14 -0.04 3.20 3.10 2d1uA11 HIS 100 HD2 0.08 0.22 0.04 -0.04 6.97 7.26 2d1uA11 HIS 100 HE1 0.03 -0.02 0.03 -0.04 7.75 7.75 2d1uA11 HIS 101 H -0.38 0.17 0.15 -0.55 8.41 7.80 2d1uA11 HIS 101 HA -0.08 0.13 0.96 -0.75 4.63 4.88 2d1uA11 HIS 101 HB2 -0.21 -0.01 0.09 -0.04 3.26 3.08 2d1uA11 HIS 101 HB3 -0.16 0.16 0.01 -0.04 3.20 3.16 2d1uA11 HIS 101 HD2 -0.20 -0.10 -0.18 -0.04 6.97 6.45 2d1uA11 HIS 101 HE1 -0.08 -0.00 -0.02 -0.04 7.75 7.61 2d1uA11 HIS 102 H -0.03 0.09 0.20 -0.55 8.41 8.12 2d1uA11 HIS 102 HA 0.08 0.20 0.84 -0.75 4.63 5.00 2d1uA11 HIS 102 HB2 0.03 0.03 0.02 -0.04 3.26 3.30 2d1uA11 HIS 102 HB3 0.04 -0.04 0.11 -0.04 3.20 3.27 2d1uA11 HIS 102 HD2 0.06 0.02 0.02 -0.04 6.97 7.03 2d1uA11 HIS 102 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.73 2d1uA11 HIS 103 H -0.24 0.01 0.17 -0.55 8.41 7.81 2d1uA11 HIS 103 HA 0.03 0.24 0.89 -0.75 4.63 5.03 2d1uA11 HIS 103 HB2 0.08 -0.04 0.09 -0.04 3.26 3.35 2d1uA11 HIS 103 HB3 0.09 0.04 -0.00 -0.04 3.20 3.28 2d1uA11 HIS 103 HD2 0.07 0.01 0.03 -0.04 6.97 7.04 2d1uA11 HIS 103 HE1 -0.07 0.04 -0.04 -0.04 7.75 7.63 2d1uA11 HIS 104 H 0.43 0.14 0.05 -0.55 8.41 8.48 2d1uA11 HIS 104 HA 0.04 0.12 0.17 -0.75 4.63 4.21 2d1uA11 HIS 104 HB2 0.04 0.04 0.06 -0.04 3.26 3.36 2d1uA11 HIS 104 HB3 0.04 0.03 0.08 -0.04 3.20 3.30 2d1uA11 HIS 104 HD2 0.08 -0.04 0.08 -0.04 6.97 7.04 2d1uA11 HIS 104 HE1 0.01 0.01 0.00 -0.04 7.75 7.74