============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 23 1.040 127.670 10.211 1.462 -99.200 -91.000 TRP6 23 1.020 129.706 8.962 1.281 -99.200 -91.000 TYR 26 0.840 113.374 9.280 3.825 -99.200 -91.000 HIS 32 0.900 120.285 16.008 12.678 -99.200 -91.000 HIS 37 0.900 112.596 24.314 10.540 -99.200 -91.000 PHE 43 1.000 124.010 10.811 -6.547 -99.200 -91.000 PHE 44 1.000 115.809 7.895 -5.456 -99.200 -91.000 TRP 49 1.040 123.577 -0.320 -12.053 -99.200 -91.000 TRP6 49 1.020 121.554 0.538 -13.012 -99.200 -91.000 TRP 52 1.040 125.496 9.489 -19.144 -99.200 -91.000 TRP6 52 1.020 124.403 7.754 -20.389 -99.200 -91.000 PHE 66 1.000 125.661 19.054 -4.114 -99.200 -91.000 HIS 68 0.900 131.580 26.067 2.028 -99.200 -91.000 PHE 69 1.000 123.694 24.783 -1.762 -99.200 -91.000 HIS 73 0.900 122.947 27.474 2.934 -99.200 -91.000 HIS 75 0.900 120.337 18.054 7.384 -99.200 -91.000 PHE 81 1.000 117.283 2.281 -5.876 -99.200 -91.000 HIS 86 0.900 127.053 -8.256 -1.230 -99.200 -91.000 TYR 102 0.840 110.252 12.316 -2.494 -99.200 -91.000 PHE 107 1.000 118.464 4.638 -13.168 -99.200 -91.000 PHE 112 1.000 118.200 19.505 -4.457 -99.200 -91.000 PHE 125 1.000 126.024 15.194 -16.724 -99.200 -91.000 TYR 133 0.840 123.504 19.857 -9.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ju5A2 ALA 1 H 0.01 0.00 0.19 -0.55 8.40 8.05 2ju5A2 ALA 1 HA 0.01 -0.02 0.19 -0.75 4.34 3.77 2ju5A2 ALA 1 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 2ju5A2 ARG 2 H 0.01 0.18 0.06 -0.55 8.46 8.16 2ju5A2 ARG 2 HA 0.02 0.05 0.47 -0.75 4.34 4.13 2ju5A2 ARG 2 HB2 0.01 -0.01 0.22 -0.04 1.90 2.08 2ju5A2 ARG 2 HB3 0.02 0.23 0.31 -0.04 1.80 2.31 2ju5A2 ARG 2 HG2 0.02 0.01 0.06 -0.04 1.67 1.72 2ju5A2 ARG 2 HG3 0.01 -0.07 0.09 -0.04 1.67 1.66 2ju5A2 ARG 2 HD2 0.01 0.00 0.04 -0.04 3.22 3.23 2ju5A2 ARG 2 HD3 0.01 -0.01 0.08 -0.04 3.22 3.25 2ju5A2 ARG 3 H 0.02 0.99 -0.21 -0.55 8.46 8.70 2ju5A2 ARG 3 HA 0.01 0.08 0.32 -0.75 4.34 4.00 2ju5A2 ARG 3 HB2 0.01 0.02 0.03 -0.04 1.90 1.92 2ju5A2 ARG 3 HB3 0.01 -0.03 0.01 -0.04 1.80 1.75 2ju5A2 ARG 3 HG2 0.02 0.18 0.17 -0.04 1.67 2.00 2ju5A2 ARG 3 HG3 0.02 0.01 -0.19 -0.04 1.67 1.47 2ju5A2 ARG 3 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 2ju5A2 ARG 3 HD3 0.01 -0.02 0.02 -0.04 3.22 3.20 2ju5A2 ARG 4 H 0.02 0.05 -0.21 -0.55 8.46 7.77 2ju5A2 ARG 4 HA 0.03 0.07 0.42 -0.75 4.34 4.10 2ju5A2 ARG 4 HB2 0.04 -0.02 0.03 -0.04 1.90 1.92 2ju5A2 ARG 4 HB3 0.03 -0.01 0.09 -0.04 1.80 1.87 2ju5A2 ARG 4 HG2 0.03 -0.09 0.03 -0.04 1.67 1.60 2ju5A2 ARG 4 HG3 0.03 0.09 -0.18 -0.04 1.67 1.56 2ju5A2 ARG 4 HD2 0.05 -0.02 -0.04 -0.04 3.22 3.18 2ju5A2 ARG 4 HD3 0.04 -0.00 0.01 -0.04 3.22 3.23 2ju5A2 ALA 5 H 0.02 0.20 -0.25 -0.55 8.40 7.83 2ju5A2 ALA 5 HA 0.02 0.11 0.55 -0.75 4.34 4.27 2ju5A2 ALA 5 HB3 0.02 0.01 -0.08 -0.04 1.41 1.32 2ju5A2 SER 6 H 0.01 0.20 0.16 -0.55 8.46 8.29 2ju5A2 SER 6 HA 0.01 0.15 0.92 -0.75 4.49 4.82 2ju5A2 SER 6 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 2ju5A2 SER 6 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 2ju5A2 GLY 7 H 0.01 0.08 0.14 -0.55 8.43 8.12 2ju5A2 GLY 7 HA2 0.01 0.01 0.36 -0.51 4.01 3.87 2ju5A2 GLY 7 HA3 0.01 0.13 0.54 -0.51 4.01 4.18 2ju5A2 GLU 8 H 0.01 0.20 0.21 -0.55 8.60 8.47 2ju5A2 GLU 8 HA 0.01 0.19 0.69 -0.75 4.29 4.41 2ju5A2 GLU 8 HB2 0.00 -0.03 -0.06 -0.04 2.09 1.96 2ju5A2 GLU 8 HB3 0.00 0.03 -0.04 -0.04 1.99 1.94 2ju5A2 GLU 8 HG2 0.00 -0.10 -0.63 -0.04 2.34 1.57 2ju5A2 GLU 8 HG3 0.00 0.00 -0.11 -0.04 2.34 2.19 2ju5A2 ASN 9 H 0.00 0.18 0.04 -0.55 8.53 8.21 2ju5A2 ASN 9 HA 0.01 0.13 0.71 -0.75 4.76 4.84 2ju5A2 ASN 9 HB2 0.00 -0.01 0.13 -0.04 2.88 2.96 2ju5A2 ASN 9 HB3 0.00 0.05 -0.07 -0.04 2.79 2.73 2ju5A2 ASN 9 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.97 2ju5A2 ASN 9 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 2ju5A2 LEU 10 H 0.00 0.27 0.13 -0.55 8.37 8.22 2ju5A2 LEU 10 HA 0.00 0.06 0.38 -0.75 4.35 4.04 2ju5A2 LEU 10 HB2 0.00 -0.02 0.15 -0.04 1.64 1.74 2ju5A2 LEU 10 HB3 0.00 0.02 -0.02 -0.04 1.64 1.60 2ju5A2 LEU 10 HG 0.00 0.01 0.03 -0.04 1.64 1.64 2ju5A2 LEU 10 HD13 0.00 0.00 0.00 -0.04 0.93 0.89 2ju5A2 LEU 10 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 2ju5A2 GLN 11 H 0.00 0.11 -0.05 -0.55 8.47 7.99 2ju5A2 GLN 11 HA 0.00 0.19 0.76 -0.75 4.36 4.56 2ju5A2 GLN 11 HB2 0.00 -0.04 -0.05 -0.04 2.15 2.02 2ju5A2 GLN 11 HB3 0.00 0.05 -0.04 -0.04 2.02 2.00 2ju5A2 GLN 11 HG2 0.00 -0.14 -0.57 -0.04 2.40 1.66 2ju5A2 GLN 11 HG3 0.00 -0.01 -0.10 -0.04 2.39 2.25 2ju5A2 GLN 11 HE21 0.00 -0.00 0.05 -0.04 6.97 6.98 2ju5A2 GLN 11 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 2ju5A2 GLN 12 H 0.01 0.17 0.06 -0.55 8.47 8.15 2ju5A2 GLN 12 HA 0.01 0.08 0.69 -0.75 4.36 4.39 2ju5A2 GLN 12 HB2 0.01 -0.02 -0.00 -0.04 2.15 2.10 2ju5A2 GLN 12 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 2ju5A2 GLN 12 HG2 0.01 0.29 -0.34 -0.04 2.40 2.32 2ju5A2 GLN 12 HG3 0.01 -0.06 -0.01 -0.04 2.39 2.29 2ju5A2 GLN 12 HE21 0.02 0.09 -0.05 -0.04 6.97 6.99 2ju5A2 GLN 12 HE22 0.03 -0.06 -0.02 -0.04 7.69 7.59 2ju5A2 THR 13 H 0.01 0.12 0.12 -0.55 8.28 7.98 2ju5A2 THR 13 HA 0.01 0.00 0.41 -0.75 4.39 4.05 2ju5A2 THR 13 HB 0.01 0.04 0.08 -0.04 4.32 4.40 2ju5A2 THR 13 HG23 0.01 -0.01 0.01 -0.04 1.22 1.18 2ju5A2 ARG 14 H 0.01 0.05 0.14 -0.55 8.46 8.10 2ju5A2 ARG 14 HA 0.01 -0.01 0.38 -0.75 4.34 3.96 2ju5A2 ARG 14 HB2 0.01 0.10 -0.29 -0.04 1.90 1.67 2ju5A2 ARG 14 HB3 0.01 0.10 -0.01 -0.04 1.80 1.86 2ju5A2 ARG 14 HG2 0.00 -0.09 0.02 -0.04 1.67 1.56 2ju5A2 ARG 14 HG3 -0.00 0.02 -0.06 -0.04 1.67 1.59 2ju5A2 ARG 14 HD2 -0.00 0.17 -0.09 -0.04 3.22 3.25 2ju5A2 ARG 14 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 2ju5A2 PRO 15 HA 0.02 0.06 0.28 -0.51 4.44 4.29 2ju5A2 PRO 15 HB2 0.01 -0.01 0.01 -0.04 2.28 2.26 2ju5A2 PRO 15 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2ju5A2 PRO 15 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 2ju5A2 PRO 15 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 2ju5A2 PRO 15 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 2ju5A2 PRO 15 HD3 0.01 0.08 0.17 -0.04 3.65 3.87 2ju5A2 ILE 16 H 0.02 0.12 -0.24 -0.55 8.25 7.61 2ju5A2 ILE 16 HA 0.05 0.17 0.88 -0.75 4.18 4.52 2ju5A2 ILE 16 HB 0.04 -0.03 0.06 -0.04 1.89 1.92 2ju5A2 ILE 16 HG12 0.02 -0.06 -0.02 -0.04 1.49 1.39 2ju5A2 ILE 16 HG13 0.02 0.06 -0.22 -0.04 1.21 1.03 2ju5A2 ILE 16 HG23 0.03 0.03 -0.16 -0.04 0.93 0.79 2ju5A2 ILE 16 HD13 0.02 0.01 -0.05 -0.04 0.88 0.81 2ju5A2 ALA 17 H 0.07 0.13 0.13 -0.55 8.40 8.17 2ju5A2 ALA 17 HA -0.00 0.04 0.32 -0.75 4.34 3.94 2ju5A2 ALA 17 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 2ju5A2 ALA 18 H 0.04 -0.03 -0.52 -0.55 8.40 7.34 2ju5A2 ALA 18 HA 0.00 0.08 0.35 -0.75 4.34 4.01 2ju5A2 ALA 18 HB3 0.03 0.04 0.00 -0.04 1.41 1.44 2ju5A2 ALA 19 H 0.02 -0.05 -0.15 -0.55 8.40 7.67 2ju5A2 ALA 19 HA -0.02 0.12 0.52 -0.75 4.34 4.20 2ju5A2 ALA 19 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 2ju5A2 ASN 20 H -0.06 0.16 0.13 -0.55 8.53 8.21 2ju5A2 ASN 20 HA -0.13 0.22 0.59 -0.75 4.76 4.68 2ju5A2 ASN 20 HB2 -0.05 -0.04 0.01 -0.04 2.88 2.76 2ju5A2 ASN 20 HB3 -0.07 0.00 0.12 -0.04 2.79 2.80 2ju5A2 ASN 20 HD21 -0.01 -0.06 0.02 -0.04 7.03 6.94 2ju5A2 ASN 20 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2ju5A2 LEU 21 H -0.23 -0.08 -0.47 -0.55 8.37 7.05 2ju5A2 LEU 21 HA -0.20 0.12 0.50 -0.75 4.35 4.02 2ju5A2 LEU 21 HB2 -0.06 0.04 0.00 -0.04 1.64 1.58 2ju5A2 LEU 21 HB3 -0.40 -0.06 -0.09 -0.04 1.64 1.05 2ju5A2 LEU 21 HG -0.17 0.05 -0.28 -0.04 1.64 1.20 2ju5A2 LEU 21 HD13 0.02 0.02 -0.08 -0.04 0.93 0.85 2ju5A2 LEU 21 HD23 0.31 -0.02 -0.18 -0.04 0.89 0.96 2ju5A2 GLN 22 H -0.23 0.21 0.11 -0.55 8.47 8.01 2ju5A2 GLN 22 HA -0.37 0.12 0.76 -0.75 4.36 4.11 2ju5A2 GLN 22 HB2 -0.12 0.03 0.19 -0.04 2.15 2.21 2ju5A2 GLN 22 HB3 -0.11 0.01 -0.00 -0.04 2.02 1.88 2ju5A2 GLN 22 HG2 -0.17 0.00 -0.09 -0.04 2.40 2.10 2ju5A2 GLN 22 HG3 -0.18 0.09 -0.06 -0.04 2.39 2.19 2ju5A2 GLN 22 HE21 -0.11 0.03 -0.01 -0.04 6.97 6.85 2ju5A2 GLN 22 HE22 -0.09 -0.02 0.01 -0.04 7.69 7.55 2ju5A2 TRP 23 H -0.37 0.18 0.08 -0.55 7.97 7.31 2ju5A2 TRP 23 HA 0.02 0.12 0.51 -0.75 4.62 4.53 2ju5A2 TRP 23 HB2 0.01 -0.02 0.09 -0.04 3.23 3.27 2ju5A2 TRP 23 HB3 0.02 -0.03 0.01 -0.04 3.23 3.19 2ju5A2 TRP 23 HD1 0.02 0.04 -0.24 -0.04 7.22 6.99 2ju5A2 TRP 23 HE1 -0.04 -0.02 -0.16 -0.04 10.20 9.94 2ju5A2 TRP 23 HE3 0.01 -0.01 0.02 -0.04 7.59 7.56 2ju5A2 TRP 23 HZ2 -0.02 -0.03 -0.07 -0.04 7.44 7.27 2ju5A2 TRP 23 HZ3 0.00 -0.02 0.01 -0.04 7.13 7.08 2ju5A2 TRP 23 HH2 -0.00 -0.05 -0.01 -0.04 7.19 7.09 2ju5A2 GLU 24 H 0.23 0.56 0.38 -0.55 8.60 9.22 2ju5A2 GLU 24 HA 0.10 0.14 0.88 -0.75 4.29 4.66 2ju5A2 GLU 24 HB2 0.09 0.10 0.04 -0.04 2.09 2.28 2ju5A2 GLU 24 HB3 0.05 -0.13 0.05 -0.04 1.99 1.91 2ju5A2 GLU 24 HG2 0.02 -0.03 -0.06 -0.04 2.34 2.22 2ju5A2 GLU 24 HG3 0.05 0.12 -0.39 -0.04 2.34 2.08 2ju5A2 SER 25 H 0.07 0.12 0.16 -0.55 8.46 8.27 2ju5A2 SER 25 HA 0.10 0.20 0.67 -0.75 4.49 4.71 2ju5A2 SER 25 HB2 0.08 0.03 0.17 -0.04 3.95 4.19 2ju5A2 SER 25 HB3 0.07 0.13 0.15 -0.04 3.93 4.24 2ju5A2 TYR 26 H 0.20 0.20 0.19 -0.55 8.29 8.32 2ju5A2 TYR 26 HA 0.06 0.18 0.36 -0.75 4.56 4.41 2ju5A2 TYR 26 HB2 0.05 0.07 0.08 -0.04 3.06 3.22 2ju5A2 TYR 26 HB3 0.04 -0.07 0.13 -0.04 2.98 3.04 2ju5A2 TYR 26 HD2 0.08 -0.03 -0.15 -0.04 7.15 7.01 2ju5A2 TYR 26 HE2 0.15 0.05 -0.08 -0.04 6.85 6.92 2ju5A2 ALA 27 H 0.18 0.05 -0.08 -0.55 8.40 8.00 2ju5A2 ALA 27 HA -0.02 0.17 0.42 -0.75 4.34 4.16 2ju5A2 ALA 27 HB3 0.08 0.03 0.03 -0.04 1.41 1.50 2ju5A2 GLU 28 H 0.03 -0.06 -0.41 -0.55 8.60 7.61 2ju5A2 GLU 28 HA -0.00 0.11 0.43 -0.75 4.29 4.07 2ju5A2 GLU 28 HB2 0.05 -0.07 0.16 -0.04 2.09 2.18 2ju5A2 GLU 28 HB3 0.09 0.11 0.01 -0.04 1.99 2.15 2ju5A2 GLU 28 HG2 0.04 0.09 0.03 -0.04 2.34 2.47 2ju5A2 GLU 28 HG3 0.04 -0.09 0.02 -0.04 2.34 2.26 2ju5A2 ALA 29 H -0.04 0.57 -0.25 -0.55 8.40 8.13 2ju5A2 ALA 29 HA -0.17 0.06 0.32 -0.75 4.34 3.78 2ju5A2 ALA 29 HB3 -0.04 0.05 -0.06 -0.04 1.41 1.31 2ju5A2 LEU 30 H -0.21 0.39 -0.24 -0.55 8.37 7.77 2ju5A2 LEU 30 HA -0.10 0.07 0.41 -0.75 4.35 3.98 2ju5A2 LEU 30 HB2 -0.16 0.04 0.11 -0.04 1.64 1.59 2ju5A2 LEU 30 HB3 -0.10 0.06 0.04 -0.04 1.64 1.60 2ju5A2 LEU 30 HG -0.46 0.00 0.05 -0.04 1.64 1.19 2ju5A2 LEU 30 HD13 -0.59 -0.00 -0.06 -0.04 0.93 0.24 2ju5A2 LEU 30 HD23 -0.09 0.00 -0.03 -0.04 0.89 0.73 2ju5A2 GLU 31 H -0.11 0.35 -0.28 -0.55 8.60 8.01 2ju5A2 GLU 31 HA -0.11 0.03 0.36 -0.75 4.29 3.82 2ju5A2 GLU 31 HB2 -0.11 0.08 0.23 -0.04 2.09 2.25 2ju5A2 GLU 31 HB3 -0.24 -0.00 -0.04 -0.04 1.99 1.66 2ju5A2 GLU 31 HG2 -0.10 -0.01 0.05 -0.04 2.34 2.24 2ju5A2 GLU 31 HG3 -0.07 0.01 0.06 -0.04 2.34 2.29 2ju5A2 HIS 32 H -0.10 0.49 -0.24 -0.55 8.41 8.02 2ju5A2 HIS 32 HA -0.13 0.06 0.48 -0.75 4.63 4.29 2ju5A2 HIS 32 HB2 -0.56 0.11 0.16 -0.04 3.26 2.94 2ju5A2 HIS 32 HB3 -0.45 0.01 -0.01 -0.04 3.20 2.70 2ju5A2 HIS 32 HD2 -0.14 0.05 -0.01 -0.04 6.97 6.83 2ju5A2 HIS 32 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 2ju5A2 SER 33 H -0.12 0.67 -0.09 -0.55 8.46 8.38 2ju5A2 SER 33 HA 0.06 -0.14 0.47 -0.75 4.49 4.12 2ju5A2 SER 33 HB2 -0.02 -0.01 0.12 -0.04 3.95 4.01 2ju5A2 SER 33 HB3 0.06 -0.08 -0.05 -0.04 3.93 3.82 2ju5A2 LYS 34 H -0.10 0.78 -0.14 -0.55 8.42 8.41 2ju5A2 LYS 34 HA -0.10 -0.04 0.39 -0.75 4.32 3.81 2ju5A2 LYS 34 HB2 -0.10 0.16 0.12 -0.04 1.87 2.01 2ju5A2 LYS 34 HB3 -0.07 -0.06 0.02 -0.04 1.79 1.64 2ju5A2 LYS 34 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 2ju5A2 LYS 34 HG3 -0.06 0.16 0.09 -0.04 1.46 1.62 2ju5A2 LYS 34 HD2 -0.06 -0.02 -0.04 -0.04 1.69 1.53 2ju5A2 LYS 34 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.53 2ju5A2 LYS 34 HE2 -0.03 0.11 -0.04 -0.04 2.99 2.99 2ju5A2 LYS 34 HE3 -0.07 -0.15 -0.47 -0.04 2.99 2.26 2ju5A2 GLN 35 H -0.16 0.20 -0.62 -0.55 8.47 7.35 2ju5A2 GLN 35 HA -0.17 0.12 0.81 -0.75 4.36 4.36 2ju5A2 GLN 35 HB2 -0.08 0.07 0.13 -0.04 2.15 2.24 2ju5A2 GLN 35 HB3 -0.06 -0.07 0.05 -0.04 2.02 1.91 2ju5A2 GLN 35 HG2 -0.08 -0.04 -0.09 -0.04 2.40 2.15 2ju5A2 GLN 35 HG3 -0.13 0.22 0.05 -0.04 2.39 2.49 2ju5A2 GLN 35 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.85 2ju5A2 GLN 35 HE22 -0.08 -0.06 -0.01 -0.04 7.69 7.50 2ju5A2 ASP 36 H -0.09 0.96 0.36 -0.55 8.40 9.08 2ju5A2 ASP 36 HA 0.08 0.12 0.72 -0.75 4.63 4.79 2ju5A2 ASP 36 HB2 0.21 -0.01 -0.03 -0.04 2.71 2.83 2ju5A2 ASP 36 HB3 0.15 0.01 0.04 -0.04 2.70 2.85 2ju5A2 HIS 37 H -0.25 0.48 0.10 -0.55 8.41 8.19 2ju5A2 HIS 37 HA 0.06 0.01 0.34 -0.75 4.63 4.29 2ju5A2 HIS 37 HB2 0.04 0.21 0.14 -0.04 3.26 3.60 2ju5A2 HIS 37 HB3 0.04 -0.11 0.16 -0.04 3.20 3.24 2ju5A2 HIS 37 HD2 0.03 0.08 -0.36 -0.04 6.97 6.68 2ju5A2 HIS 37 HE1 0.02 -0.06 -0.01 -0.04 7.75 7.65 2ju5A2 LYS 38 H 0.16 -0.08 -0.43 -0.55 8.42 7.52 2ju5A2 LYS 38 HA 0.06 0.20 0.50 -0.75 4.32 4.32 2ju5A2 LYS 38 HB2 0.17 -0.16 -0.08 -0.04 1.87 1.77 2ju5A2 LYS 38 HB3 -0.26 0.00 -0.19 -0.04 1.79 1.30 2ju5A2 LYS 38 HG2 -0.10 0.27 -0.13 -0.04 1.46 1.46 2ju5A2 LYS 38 HG3 0.00 0.01 -0.12 -0.04 1.46 1.32 2ju5A2 LYS 38 HD2 -0.32 -0.13 -0.18 -0.04 1.69 1.02 2ju5A2 LYS 38 HD3 -0.46 0.01 -0.48 -0.04 1.68 0.71 2ju5A2 LYS 38 HE2 -0.19 0.06 -0.05 -0.04 2.99 2.77 2ju5A2 LYS 38 HE3 -0.14 0.07 0.05 -0.04 2.99 2.94 2ju5A2 PRO 39 HA 0.13 0.13 0.44 -0.51 4.44 4.63 2ju5A2 PRO 39 HB2 0.20 -0.07 -0.08 -0.04 2.28 2.29 2ju5A2 PRO 39 HB3 0.16 -0.03 0.01 -0.04 2.02 2.12 2ju5A2 PRO 39 HG2 0.02 0.02 0.06 -0.04 2.03 2.08 2ju5A2 PRO 39 HG3 0.05 0.04 0.07 -0.04 2.03 2.15 2ju5A2 PRO 39 HD2 -0.01 0.38 0.34 -0.04 3.68 4.35 2ju5A2 PRO 39 HD3 0.05 0.24 0.32 -0.04 3.65 4.22 2ju5A2 ILE 40 H 0.16 0.80 0.42 -0.55 8.25 9.08 2ju5A2 ILE 40 HA 0.18 0.30 1.01 -0.75 4.18 4.92 2ju5A2 ILE 40 HB 0.11 -0.08 0.02 -0.04 1.89 1.90 2ju5A2 ILE 40 HG12 0.11 0.10 -0.24 -0.04 1.49 1.43 2ju5A2 ILE 40 HG13 0.11 0.18 -0.08 -0.04 1.21 1.38 2ju5A2 ILE 40 HG23 0.09 -0.03 -0.14 -0.04 0.93 0.82 2ju5A2 ILE 40 HD13 -0.03 -0.01 -0.23 -0.04 0.88 0.57 2ju5A2 GLY 41 H 0.17 0.62 0.31 -0.55 8.43 8.99 2ju5A2 GLY 41 HA2 -0.16 0.41 0.93 -0.51 4.01 4.68 2ju5A2 GLY 41 HA3 0.09 -0.04 0.26 -0.51 4.01 3.81 2ju5A2 LEU 42 H -0.02 0.51 0.30 -0.55 8.37 8.61 2ju5A2 LEU 42 HA 0.10 0.16 0.87 -0.75 4.35 4.73 2ju5A2 LEU 42 HB2 0.28 -0.01 0.17 -0.04 1.64 2.05 2ju5A2 LEU 42 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.50 2ju5A2 LEU 42 HG 0.26 -0.05 -0.12 -0.04 1.64 1.69 2ju5A2 LEU 42 HD13 0.08 0.03 -0.12 -0.04 0.93 0.88 2ju5A2 LEU 42 HD23 0.45 0.00 -0.06 -0.04 0.89 1.24 2ju5A2 PHE 43 H 0.14 0.65 0.34 -0.55 8.34 8.92 2ju5A2 PHE 43 HA 0.05 0.18 0.77 -0.75 4.62 4.85 2ju5A2 PHE 43 HB2 0.04 0.07 0.03 -0.04 3.15 3.24 2ju5A2 PHE 43 HB3 -0.05 -0.15 0.24 -0.04 3.06 3.06 2ju5A2 PHE 43 HD2 -0.03 -0.00 -0.13 -0.04 7.28 7.08 2ju5A2 PHE 43 HE2 -0.04 -0.02 -0.16 -0.04 7.38 7.11 2ju5A2 PHE 43 HZ -0.03 0.00 -0.07 -0.04 7.32 7.18 2ju5A2 PHE 44 H 0.04 0.58 0.32 -0.55 8.34 8.73 2ju5A2 PHE 44 HA 0.09 0.35 0.86 -0.75 4.62 5.17 2ju5A2 PHE 44 HB2 -0.07 0.09 0.27 -0.04 3.15 3.40 2ju5A2 PHE 44 HB3 -0.01 -0.01 -0.04 -0.04 3.06 2.95 2ju5A2 PHE 44 HD2 -0.03 0.10 -0.04 -0.04 7.28 7.27 2ju5A2 PHE 44 HE2 0.18 0.01 -0.09 -0.04 7.38 7.44 2ju5A2 PHE 44 HZ 0.17 -0.03 -0.32 -0.04 7.32 7.10 2ju5A2 THR 45 H 0.14 0.50 0.36 -0.55 8.28 8.73 2ju5A2 THR 45 HA -0.15 0.11 0.63 -0.75 4.39 4.22 2ju5A2 THR 45 HB -0.25 -0.19 -0.06 -0.04 4.32 3.78 2ju5A2 THR 45 HG23 -0.89 0.01 -0.23 -0.04 1.22 0.07 2ju5A2 GLY 46 H -0.50 0.20 -0.03 -0.55 8.43 7.55 2ju5A2 GLY 46 HA2 -0.14 0.22 0.66 -0.51 4.01 4.24 2ju5A2 GLY 46 HA3 -1.93 0.08 0.36 -0.51 4.01 2.02 2ju5A2 SER 47 H -0.07 0.21 -0.11 -0.55 8.46 7.94 2ju5A2 SER 47 HA -0.10 0.11 0.33 -0.75 4.49 4.07 2ju5A2 SER 47 HB2 0.00 -0.04 0.04 -0.04 3.95 3.91 2ju5A2 SER 47 HB3 -0.03 0.11 -0.04 -0.04 3.93 3.93 2ju5A2 ASP 48 H 0.13 -0.04 -0.19 -0.55 8.40 7.74 2ju5A2 ASP 48 HA 0.04 0.29 0.81 -0.75 4.63 5.02 2ju5A2 ASP 48 HB2 0.26 -0.32 0.11 -0.04 2.71 2.72 2ju5A2 ASP 48 HB3 0.12 0.11 0.13 -0.04 2.70 3.03 2ju5A2 TRP 49 H -0.33 0.02 -0.18 -0.55 7.97 6.93 2ju5A2 TRP 49 HA -0.07 0.27 0.87 -0.75 4.62 4.93 2ju5A2 TRP 49 HB2 -0.07 0.04 0.06 -0.04 3.23 3.22 2ju5A2 TRP 49 HB3 -0.06 0.05 -0.07 -0.04 3.23 3.11 2ju5A2 TRP 49 HD1 -0.06 -0.32 -0.05 -0.04 7.22 6.75 2ju5A2 TRP 49 HE1 -0.05 0.30 0.36 -0.04 10.20 10.76 2ju5A2 TRP 49 HE3 -0.11 -0.01 -0.11 -0.04 7.59 7.33 2ju5A2 TRP 49 HZ2 -0.18 0.21 0.05 -0.04 7.44 7.47 2ju5A2 TRP 49 HZ3 -0.18 0.02 -0.03 -0.04 7.13 6.90 2ju5A2 TRP 49 HH2 -0.64 0.07 -0.04 -0.04 7.19 6.53 2ju5A2 CYS 50 H -0.78 0.40 0.17 -0.55 8.50 7.74 2ju5A2 CYS 50 HA -0.30 0.17 0.87 -0.75 4.58 4.56 2ju5A2 CYS 50 HB2 -1.22 0.10 0.10 -0.04 2.97 1.91 2ju5A2 CYS 50 HB3 -0.75 0.03 0.28 -0.04 2.97 2.49 2ju5A2 MET 51 H -0.29 0.30 0.20 -0.55 8.47 8.14 2ju5A2 MET 51 HA -0.22 0.16 0.48 -0.75 4.52 4.19 2ju5A2 MET 51 HB2 -0.33 0.11 0.08 -0.04 2.15 1.98 2ju5A2 MET 51 HB3 -0.74 -0.00 0.15 -0.04 2.03 1.39 2ju5A2 MET 51 HG2 -0.38 0.07 -0.02 -0.04 2.63 2.26 2ju5A2 MET 51 HG3 -0.43 -0.05 -0.21 -0.04 2.56 1.83 2ju5A2 MET 51 HE3 -0.14 0.02 -0.02 -0.04 2.10 1.92 2ju5A2 TRP 52 H -0.25 0.18 0.05 -0.55 7.97 7.40 2ju5A2 TRP 52 HA -0.29 0.10 0.41 -0.75 4.62 4.08 2ju5A2 TRP 52 HB2 -0.11 0.04 0.14 -0.04 3.23 3.26 2ju5A2 TRP 52 HB3 -0.19 0.06 0.09 -0.04 3.23 3.16 2ju5A2 TRP 52 HD1 -0.43 -0.02 0.04 -0.04 7.22 6.77 2ju5A2 TRP 52 HE1 -0.06 0.03 0.01 -0.04 10.20 10.14 2ju5A2 TRP 52 HE3 -0.02 -0.01 0.10 -0.04 7.59 7.62 2ju5A2 TRP 52 HZ2 0.00 0.03 0.02 -0.04 7.44 7.45 2ju5A2 TRP 52 HZ3 0.03 0.03 0.06 -0.04 7.13 7.22 2ju5A2 TRP 52 HH2 0.02 0.03 0.03 -0.04 7.19 7.23 2ju5A2 CYS 53 H -0.03 0.05 -0.61 -0.55 8.50 7.35 2ju5A2 CYS 53 HA 0.03 0.10 0.43 -0.75 4.58 4.39 2ju5A2 CYS 53 HB2 -0.20 0.30 0.03 -0.04 2.97 3.05 2ju5A2 CYS 53 HB3 -0.14 -0.02 -0.02 -0.04 2.97 2.74 2ju5A2 ILE 54 H -0.10 0.32 -0.23 -0.55 8.25 7.68 2ju5A2 ILE 54 HA -0.01 0.04 0.40 -0.75 4.18 3.85 2ju5A2 ILE 54 HB -0.11 0.16 0.20 -0.04 1.89 2.10 2ju5A2 ILE 54 HG12 -0.06 -0.00 0.05 -0.04 1.49 1.43 2ju5A2 ILE 54 HG13 -0.12 0.17 0.12 -0.04 1.21 1.35 2ju5A2 ILE 54 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2ju5A2 ILE 54 HD13 -0.09 -0.01 -0.06 -0.04 0.88 0.67 2ju5A2 LYS 55 H -0.10 0.52 -0.19 -0.55 8.42 8.10 2ju5A2 LYS 55 HA -0.04 0.05 0.36 -0.75 4.32 3.94 2ju5A2 LYS 55 HB2 -0.27 0.11 0.14 -0.04 1.87 1.81 2ju5A2 LYS 55 HB3 -0.15 -0.02 -0.01 -0.04 1.79 1.57 2ju5A2 LYS 55 HG2 -0.17 0.20 0.05 -0.04 1.46 1.50 2ju5A2 LYS 55 HG3 -0.19 -0.03 -0.04 -0.04 1.46 1.17 2ju5A2 LYS 55 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 2ju5A2 LYS 55 HD3 -0.07 -0.01 -0.06 -0.04 1.68 1.49 2ju5A2 LYS 55 HE2 -0.13 0.00 -0.04 -0.04 2.99 2.78 2ju5A2 LYS 55 HE3 -0.09 -0.00 -0.04 -0.04 2.99 2.81 2ju5A2 MET 56 H -0.00 0.59 -0.14 -0.55 8.47 8.36 2ju5A2 MET 56 HA 0.18 0.02 0.39 -0.75 4.52 4.36 2ju5A2 MET 56 HB2 0.26 0.03 0.09 -0.04 2.15 2.49 2ju5A2 MET 56 HB3 0.22 0.05 0.11 -0.04 2.03 2.38 2ju5A2 MET 56 HG2 0.09 -0.05 -0.28 -0.04 2.63 2.35 2ju5A2 MET 56 HG3 0.04 -0.03 -0.02 -0.04 2.56 2.51 2ju5A2 MET 56 HE3 0.08 0.01 -0.21 -0.04 2.10 1.94 2ju5A2 GLN 57 H 0.13 0.64 -0.19 -0.55 8.47 8.50 2ju5A2 GLN 57 HA -0.15 -0.07 0.47 -0.75 4.36 3.85 2ju5A2 GLN 57 HB2 0.11 -0.05 0.03 -0.04 2.15 2.20 2ju5A2 GLN 57 HB3 0.12 0.19 0.17 -0.04 2.02 2.45 2ju5A2 GLN 57 HG2 0.02 0.08 -0.26 -0.04 2.40 2.20 2ju5A2 GLN 57 HG3 -0.03 -0.08 -0.13 -0.04 2.39 2.11 2ju5A2 GLN 57 HE21 0.05 0.03 -0.08 -0.04 6.97 6.92 2ju5A2 GLN 57 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.56 2ju5A2 ASP 58 H 0.01 1.07 0.03 -0.55 8.40 8.96 2ju5A2 ASP 58 HA 0.02 0.03 0.41 -0.75 4.63 4.33 2ju5A2 ASP 58 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 2ju5A2 ASP 58 HB3 0.00 -0.02 0.06 -0.04 2.70 2.70 2ju5A2 GLN 59 H 0.02 0.68 -0.18 -0.55 8.47 8.45 2ju5A2 GLN 59 HA 0.03 0.13 0.70 -0.75 4.36 4.47 2ju5A2 GLN 59 HB2 0.10 0.12 0.05 -0.04 2.15 2.38 2ju5A2 GLN 59 HB3 0.08 -0.16 0.05 -0.04 2.02 1.95 2ju5A2 GLN 59 HG2 0.03 0.02 0.01 -0.04 2.40 2.43 2ju5A2 GLN 59 HG3 0.08 -0.07 -0.01 -0.04 2.39 2.35 2ju5A2 GLN 59 HE21 0.02 -0.02 -0.11 -0.04 6.97 6.82 2ju5A2 GLN 59 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 2ju5A2 ILE 60 H -0.05 0.54 -0.11 -0.55 8.25 8.08 2ju5A2 ILE 60 HA -0.05 0.04 0.98 -0.75 4.18 4.39 2ju5A2 ILE 60 HB -0.34 0.18 0.15 -0.04 1.89 1.84 2ju5A2 ILE 60 HG12 -0.06 -0.05 -0.33 -0.04 1.49 1.01 2ju5A2 ILE 60 HG13 -0.01 -0.10 -0.39 -0.04 1.21 0.67 2ju5A2 ILE 60 HG23 -0.86 -0.01 -0.14 -0.04 0.93 -0.12 2ju5A2 ILE 60 HD13 -0.20 0.02 -0.05 -0.04 0.88 0.61 2ju5A2 LEU 61 H -0.25 0.37 0.22 -0.55 8.37 8.17 2ju5A2 LEU 61 HA -0.27 0.06 0.35 -0.75 4.35 3.74 2ju5A2 LEU 61 HB2 -0.22 0.06 0.16 -0.04 1.64 1.60 2ju5A2 LEU 61 HB3 -0.11 0.00 -0.05 -0.04 1.64 1.44 2ju5A2 LEU 61 HG -1.18 -0.04 -0.06 -0.04 1.64 0.31 2ju5A2 LEU 61 HD13 -0.33 0.01 -0.10 -0.04 0.93 0.48 2ju5A2 LEU 61 HD23 -0.51 0.04 -0.14 -0.04 0.89 0.23 2ju5A2 GLN 62 H -0.02 0.46 -0.20 -0.55 8.47 8.16 2ju5A2 GLN 62 HA 0.06 0.05 0.56 -0.75 4.36 4.28 2ju5A2 GLN 62 HB2 0.03 0.18 0.03 -0.04 2.15 2.35 2ju5A2 GLN 62 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 2ju5A2 GLN 62 HG2 0.10 -0.08 -0.06 -0.04 2.40 2.32 2ju5A2 GLN 62 HG3 0.05 0.02 -0.09 -0.04 2.39 2.33 2ju5A2 GLN 62 HE21 0.13 -0.10 -0.03 -0.04 6.97 6.92 2ju5A2 GLN 62 HE22 0.08 0.03 -0.04 -0.04 7.69 7.72 2ju5A2 SER 63 H 0.07 0.28 -0.89 -0.55 8.46 7.37 2ju5A2 SER 63 HA 0.06 0.13 0.52 -0.75 4.49 4.44 2ju5A2 SER 63 HB2 0.07 -0.11 0.18 -0.04 3.95 4.05 2ju5A2 SER 63 HB3 0.05 0.25 0.00 -0.04 3.93 4.19 2ju5A2 SER 64 H 0.06 0.18 0.18 -0.55 8.46 8.33 2ju5A2 SER 64 HA 0.07 0.15 0.38 -0.75 4.49 4.33 2ju5A2 SER 64 HB2 0.04 0.10 0.13 -0.04 3.95 4.17 2ju5A2 SER 64 HB3 0.04 -0.07 0.17 -0.04 3.93 4.02 2ju5A2 GLU 65 H 0.09 0.05 -0.10 -0.55 8.60 8.10 2ju5A2 GLU 65 HA 0.10 0.14 0.38 -0.75 4.29 4.16 2ju5A2 GLU 65 HB2 0.13 -0.10 -0.18 -0.04 2.09 1.91 2ju5A2 GLU 65 HB3 0.09 0.11 -0.06 -0.04 1.99 2.10 2ju5A2 GLU 65 HG2 0.06 -0.08 0.07 -0.04 2.34 2.35 2ju5A2 GLU 65 HG3 0.05 -0.05 0.03 -0.04 2.34 2.34 2ju5A2 PHE 66 H 0.27 0.05 -0.28 -0.55 8.34 7.83 2ju5A2 PHE 66 HA 0.25 0.06 0.39 -0.75 4.62 4.57 2ju5A2 PHE 66 HB2 0.10 -0.09 0.06 -0.04 3.15 3.18 2ju5A2 PHE 66 HB3 0.07 0.27 0.07 -0.04 3.06 3.43 2ju5A2 PHE 66 HD2 0.20 0.07 -0.14 -0.04 7.28 7.37 2ju5A2 PHE 66 HE2 0.34 0.01 -0.14 -0.04 7.38 7.56 2ju5A2 PHE 66 HZ 0.37 0.02 -0.15 -0.04 7.32 7.52 2ju5A2 LYS 67 H 0.21 0.52 -0.20 -0.55 8.42 8.40 2ju5A2 LYS 67 HA 0.03 0.03 0.36 -0.75 4.32 3.99 2ju5A2 LYS 67 HB2 0.08 0.05 0.06 -0.04 1.87 2.01 2ju5A2 LYS 67 HB3 0.00 -0.03 -0.12 -0.04 1.79 1.60 2ju5A2 LYS 67 HG2 0.09 -0.05 0.02 -0.04 1.46 1.48 2ju5A2 LYS 67 HG3 0.15 0.25 -0.06 -0.04 1.46 1.76 2ju5A2 LYS 67 HD2 -0.02 -0.21 -0.00 -0.04 1.69 1.42 2ju5A2 LYS 67 HD3 0.02 -0.05 0.05 -0.04 1.68 1.66 2ju5A2 LYS 67 HE2 0.06 0.08 -0.85 -0.04 2.99 2.25 2ju5A2 LYS 67 HE3 0.03 -0.03 -0.16 -0.04 2.99 2.79 2ju5A2 HIS 68 H 0.16 0.53 -0.22 -0.55 8.41 8.34 2ju5A2 HIS 68 HA -0.04 0.06 0.41 -0.75 4.63 4.30 2ju5A2 HIS 68 HB2 0.01 0.02 0.11 -0.04 3.26 3.36 2ju5A2 HIS 68 HB3 0.05 0.04 0.14 -0.04 3.20 3.38 2ju5A2 HIS 68 HD2 0.06 0.02 -0.25 -0.04 6.97 6.75 2ju5A2 HIS 68 HE1 -0.03 -0.00 -0.02 -0.04 7.75 7.66 2ju5A2 PHE 69 H 0.22 0.51 -0.15 -0.55 8.34 8.37 2ju5A2 PHE 69 HA 0.02 0.04 0.39 -0.75 4.62 4.31 2ju5A2 PHE 69 HB2 0.03 -0.01 0.09 -0.04 3.15 3.22 2ju5A2 PHE 69 HB3 -0.16 0.02 0.17 -0.04 3.06 3.06 2ju5A2 PHE 69 HD2 -0.13 -0.01 -0.08 -0.04 7.28 7.02 2ju5A2 PHE 69 HE2 -0.12 0.01 -0.12 -0.04 7.38 7.10 2ju5A2 PHE 69 HZ -0.16 0.04 -0.17 -0.04 7.32 7.00 2ju5A2 ALA 70 H -0.28 0.77 -0.12 -0.55 8.40 8.23 2ju5A2 ALA 70 HA -0.55 0.01 0.34 -0.75 4.34 3.39 2ju5A2 ALA 70 HB3 -0.48 -0.01 -0.01 -0.04 1.41 0.86 2ju5A2 GLY 71 H -0.24 0.54 -0.23 -0.55 8.43 7.95 2ju5A2 GLY 71 HA2 -0.20 0.02 0.47 -0.51 4.01 3.79 2ju5A2 GLY 71 HA3 -0.22 0.02 0.33 -0.51 4.01 3.63 2ju5A2 VAL 72 H -0.38 0.34 -0.26 -0.55 8.24 7.39 2ju5A2 VAL 72 HA -0.33 0.08 0.65 -0.75 4.13 3.77 2ju5A2 VAL 72 HB -0.43 0.14 0.16 -0.04 2.12 1.95 2ju5A2 VAL 72 HG13 -0.75 -0.02 -0.15 -0.04 0.97 0.02 2ju5A2 VAL 72 HG23 -0.37 -0.04 -0.00 -0.04 0.95 0.50 2ju5A2 HIS 73 H -0.48 0.60 0.06 -0.55 8.41 8.05 2ju5A2 HIS 73 HA -0.26 0.15 0.83 -0.75 4.63 4.59 2ju5A2 HIS 73 HB2 -1.08 0.12 0.06 -0.04 3.26 2.33 2ju5A2 HIS 73 HB3 -0.43 -0.05 0.07 -0.04 3.20 2.75 2ju5A2 HIS 73 HD2 -0.11 0.05 0.05 -0.04 6.97 6.91 2ju5A2 HIS 73 HE1 0.04 -0.04 -0.05 -0.04 7.75 7.65 2ju5A2 LEU 74 H -0.37 0.53 -0.02 -0.55 8.37 7.96 2ju5A2 LEU 74 HA -0.21 0.24 0.85 -0.75 4.35 4.47 2ju5A2 LEU 74 HB2 -0.20 -0.11 -0.07 -0.04 1.64 1.23 2ju5A2 LEU 74 HB3 0.02 -0.05 -0.09 -0.04 1.64 1.48 2ju5A2 LEU 74 HG -0.11 0.28 -0.17 -0.04 1.64 1.60 2ju5A2 LEU 74 HD13 -0.65 -0.05 -0.33 -0.04 0.93 -0.15 2ju5A2 LEU 74 HD23 0.30 -0.04 -0.22 -0.04 0.89 0.88 2ju5A2 HIS 75 H 0.01 0.60 0.21 -0.55 8.41 8.69 2ju5A2 HIS 75 HA -0.02 0.17 0.90 -0.75 4.63 4.93 2ju5A2 HIS 75 HB2 0.03 0.05 0.08 -0.04 3.26 3.38 2ju5A2 HIS 75 HB3 0.02 -0.10 -0.00 -0.04 3.20 3.07 2ju5A2 HIS 75 HD2 0.02 0.23 -0.11 -0.04 6.97 7.06 2ju5A2 HIS 75 HE1 -0.16 0.00 -0.08 -0.04 7.75 7.46 2ju5A2 MET 76 H 0.13 0.26 0.14 -0.55 8.47 8.46 2ju5A2 MET 76 HA 0.19 0.18 0.96 -0.75 4.52 5.10 2ju5A2 MET 76 HB2 0.22 0.01 -0.01 -0.04 2.15 2.34 2ju5A2 MET 76 HB3 0.27 -0.03 -0.06 -0.04 2.03 2.16 2ju5A2 MET 76 HG2 0.07 0.11 -0.23 -0.04 2.63 2.53 2ju5A2 MET 76 HG3 0.19 -0.03 -0.14 -0.04 2.56 2.54 2ju5A2 MET 76 HE3 0.38 0.00 -0.10 -0.04 2.10 2.35 2ju5A2 VAL 77 H 0.17 0.72 0.33 -0.55 8.24 8.92 2ju5A2 VAL 77 HA 0.15 0.26 0.97 -0.75 4.13 4.76 2ju5A2 VAL 77 HB 0.16 0.04 -0.01 -0.04 2.12 2.26 2ju5A2 VAL 77 HG13 0.15 -0.04 -0.15 -0.04 0.97 0.88 2ju5A2 VAL 77 HG23 0.14 -0.01 -0.50 -0.04 0.95 0.54 2ju5A2 GLU 78 H 0.04 0.23 0.16 -0.55 8.60 8.49 2ju5A2 GLU 78 HA 0.04 0.14 0.87 -0.75 4.29 4.58 2ju5A2 GLU 78 HB2 -0.41 0.02 0.00 -0.04 2.09 1.67 2ju5A2 GLU 78 HB3 -0.23 -0.01 0.12 -0.04 1.99 1.83 2ju5A2 GLU 78 HG2 -0.15 -0.06 -0.29 -0.04 2.34 1.79 2ju5A2 GLU 78 HG3 -0.05 0.03 -0.05 -0.04 2.34 2.23 2ju5A2 VAL 79 H -0.06 0.58 0.20 -0.55 8.24 8.40 2ju5A2 VAL 79 HA -0.19 0.10 0.94 -0.75 4.13 4.23 2ju5A2 VAL 79 HB -0.82 0.03 0.03 -0.04 2.12 1.32 2ju5A2 VAL 79 HG13 -0.21 0.01 -0.02 -0.04 0.97 0.70 2ju5A2 VAL 79 HG23 -0.23 0.01 -0.37 -0.04 0.95 0.32 2ju5A2 ASP 80 H -0.20 0.17 0.06 -0.55 8.40 7.87 2ju5A2 ASP 80 HA 0.07 0.13 0.91 -0.75 4.63 4.99 2ju5A2 ASP 80 HB2 -0.03 -0.15 -0.04 -0.04 2.71 2.45 2ju5A2 ASP 80 HB3 -0.07 0.01 -0.08 -0.04 2.70 2.52 2ju5A2 PHE 81 H 0.33 0.53 0.24 -0.55 8.34 8.88 2ju5A2 PHE 81 HA 0.11 0.20 0.91 -0.75 4.62 5.10 2ju5A2 PHE 81 HB2 0.31 0.03 0.19 -0.04 3.15 3.64 2ju5A2 PHE 81 HB3 0.23 0.02 0.10 -0.04 3.06 3.38 2ju5A2 PHE 81 HD2 0.13 0.01 -0.09 -0.04 7.28 7.29 2ju5A2 PHE 81 HE2 0.08 0.01 -0.22 -0.04 7.38 7.21 2ju5A2 PHE 81 HZ 0.28 0.14 -0.13 -0.04 7.32 7.57 2ju5A2 PRO 82 HA 0.59 -0.17 0.47 -0.51 4.44 4.82 2ju5A2 PRO 82 HB2 0.11 0.08 -0.11 -0.04 2.28 2.32 2ju5A2 PRO 82 HB3 0.12 -0.10 0.04 -0.04 2.02 2.04 2ju5A2 PRO 82 HG2 0.03 0.06 -0.21 -0.04 2.03 1.87 2ju5A2 PRO 82 HG3 0.02 0.05 -0.02 -0.04 2.03 2.03 2ju5A2 PRO 82 HD2 -0.01 0.20 0.04 -0.04 3.68 3.87 2ju5A2 PRO 82 HD3 0.01 0.03 -0.40 -0.04 3.65 3.25 2ju5A2 GLN 83 H 0.25 -0.02 0.07 -0.55 8.47 8.23 2ju5A2 GLN 83 HA -0.30 0.18 0.46 -0.75 4.36 3.96 2ju5A2 GLN 83 HB2 -0.20 0.07 0.04 -0.04 2.15 2.03 2ju5A2 GLN 83 HB3 -0.29 -0.02 0.04 -0.04 2.02 1.71 2ju5A2 GLN 83 HG2 0.08 -0.26 0.11 -0.04 2.40 2.29 2ju5A2 GLN 83 HG3 -0.02 0.09 -0.16 -0.04 2.39 2.26 2ju5A2 GLN 83 HE21 0.03 -0.03 0.00 -0.04 6.97 6.93 2ju5A2 GLN 83 HE22 0.04 0.06 0.02 -0.04 7.69 7.77 2ju5A2 LYS 84 H 0.03 -0.03 -0.11 -0.55 8.42 7.76 2ju5A2 LYS 84 HA -0.08 0.19 0.76 -0.75 4.32 4.43 2ju5A2 LYS 84 HB2 0.00 0.02 0.02 -0.04 1.87 1.88 2ju5A2 LYS 84 HB3 0.04 -0.06 0.14 -0.04 1.79 1.88 2ju5A2 LYS 84 HG2 0.02 0.01 -0.25 -0.04 1.46 1.20 2ju5A2 LYS 84 HG3 -0.05 0.06 -0.03 -0.04 1.46 1.40 2ju5A2 LYS 84 HD2 0.05 0.01 -0.02 -0.04 1.69 1.68 2ju5A2 LYS 84 HD3 0.10 -0.03 -0.03 -0.04 1.68 1.68 2ju5A2 LYS 84 HE2 0.40 0.00 -0.08 -0.04 2.99 3.28 2ju5A2 LYS 84 HE3 0.15 0.03 -0.04 -0.04 2.99 3.08 2ju5A2 ASN 85 H -0.13 0.30 0.03 -0.55 8.53 8.18 2ju5A2 ASN 85 HA -0.05 -0.01 0.60 -0.75 4.76 4.55 2ju5A2 ASN 85 HB2 -0.11 0.04 0.11 -0.04 2.88 2.88 2ju5A2 ASN 85 HB3 -0.08 -0.04 -0.02 -0.04 2.79 2.61 2ju5A2 ASN 85 HD21 -0.04 0.14 -0.03 -0.04 7.03 7.07 2ju5A2 ASN 85 HD22 -0.07 -0.03 0.00 -0.04 7.74 7.60 2ju5A2 HIS 86 H 0.01 0.11 0.17 -0.55 8.41 8.15 2ju5A2 HIS 86 HA -0.02 0.22 0.73 -0.75 4.63 4.82 2ju5A2 HIS 86 HB2 -0.02 -0.00 -0.03 -0.04 3.26 3.17 2ju5A2 HIS 86 HB3 -0.02 -0.01 0.13 -0.04 3.20 3.26 2ju5A2 HIS 86 HD2 -0.01 -0.01 -0.21 -0.04 6.97 6.70 2ju5A2 HIS 86 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 2ju5A2 GLN 87 H -0.01 0.01 0.07 -0.55 8.47 7.98 2ju5A2 GLN 87 HA 0.00 0.16 0.62 -0.75 4.36 4.39 2ju5A2 GLN 87 HB2 -0.06 -0.00 0.06 -0.04 2.15 2.11 2ju5A2 GLN 87 HB3 -0.05 0.00 0.04 -0.04 2.02 1.97 2ju5A2 GLN 87 HG2 -0.03 -0.11 -0.02 -0.04 2.40 2.21 2ju5A2 GLN 87 HG3 -0.09 0.07 0.04 -0.04 2.39 2.36 2ju5A2 GLN 87 HE21 -0.09 0.01 0.03 -0.04 6.97 6.89 2ju5A2 GLN 87 HE22 -0.13 0.03 0.04 -0.04 7.69 7.58 2ju5A2 PRO 88 HA 0.00 0.14 0.39 -0.51 4.44 4.46 2ju5A2 PRO 88 HB2 -0.00 -0.19 0.05 -0.04 2.28 2.09 2ju5A2 PRO 88 HB3 0.00 0.10 0.16 -0.04 2.02 2.25 2ju5A2 PRO 88 HG2 -0.00 0.02 0.12 -0.04 2.03 2.13 2ju5A2 PRO 88 HG3 0.00 0.14 0.13 -0.04 2.03 2.26 2ju5A2 PRO 88 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 2ju5A2 PRO 88 HD3 0.00 0.26 0.28 -0.04 3.65 4.15 2ju5A2 GLU 89 H -0.00 0.21 0.18 -0.55 8.60 8.45 2ju5A2 GLU 89 HA -0.01 0.14 0.41 -0.75 4.29 4.06 2ju5A2 GLU 89 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.16 2ju5A2 GLU 89 HB3 -0.00 0.06 0.03 -0.04 1.99 2.03 2ju5A2 GLU 89 HG2 -0.01 0.06 0.07 -0.04 2.34 2.42 2ju5A2 GLU 89 HG3 -0.00 -0.02 0.14 -0.04 2.34 2.42 2ju5A2 GLU 90 H -0.00 0.12 -0.12 -0.55 8.60 8.05 2ju5A2 GLU 90 HA -0.00 0.10 0.39 -0.75 4.29 4.03 2ju5A2 GLU 90 HB2 0.00 -0.03 0.06 -0.04 2.09 2.07 2ju5A2 GLU 90 HB3 0.00 0.06 0.01 -0.04 1.99 2.02 2ju5A2 GLU 90 HG2 0.00 0.06 0.04 -0.04 2.34 2.40 2ju5A2 GLU 90 HG3 0.00 -0.07 0.07 -0.04 2.34 2.30 2ju5A2 GLN 91 H -0.01 0.11 -0.39 -0.55 8.47 7.63 2ju5A2 GLN 91 HA -0.03 0.05 0.47 -0.75 4.36 4.10 2ju5A2 GLN 91 HB2 -0.02 -0.04 0.10 -0.04 2.15 2.15 2ju5A2 GLN 91 HB3 -0.04 0.15 0.06 -0.04 2.02 2.15 2ju5A2 GLN 91 HG2 -0.06 0.01 0.04 -0.04 2.40 2.35 2ju5A2 GLN 91 HG3 -0.09 0.02 -0.11 -0.04 2.39 2.18 2ju5A2 GLN 91 HE21 -0.08 0.03 0.09 -0.04 6.97 6.96 2ju5A2 GLN 91 HE22 -0.02 -0.05 0.08 -0.04 7.69 7.66 2ju5A2 ARG 92 H -0.03 0.55 -0.14 -0.55 8.46 8.28 2ju5A2 ARG 92 HA -0.10 0.05 0.43 -0.75 4.34 3.97 2ju5A2 ARG 92 HB2 -0.02 0.05 0.13 -0.04 1.90 2.02 2ju5A2 ARG 92 HB3 -0.02 -0.00 -0.01 -0.04 1.80 1.72 2ju5A2 ARG 92 HG2 -0.07 -0.05 -0.00 -0.04 1.67 1.50 2ju5A2 ARG 92 HG3 -0.05 0.08 -0.17 -0.04 1.67 1.49 2ju5A2 ARG 92 HD2 -0.04 0.04 -0.07 -0.04 3.22 3.11 2ju5A2 ARG 92 HD3 -0.03 -0.06 -0.12 -0.04 3.22 2.97 2ju5A2 GLN 93 H -0.01 0.66 -0.07 -0.55 8.47 8.51 2ju5A2 GLN 93 HA 0.01 0.05 0.42 -0.75 4.36 4.09 2ju5A2 GLN 93 HB2 -0.00 0.05 0.14 -0.04 2.15 2.30 2ju5A2 GLN 93 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 2ju5A2 GLN 93 HG2 -0.00 0.13 0.10 -0.04 2.40 2.59 2ju5A2 GLN 93 HG3 0.00 -0.05 -0.03 -0.04 2.39 2.27 2ju5A2 GLN 93 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 2ju5A2 GLN 93 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 2ju5A2 LYS 94 H -0.01 0.46 -0.19 -0.55 8.42 8.12 2ju5A2 LYS 94 HA -0.02 0.04 0.43 -0.75 4.32 4.01 2ju5A2 LYS 94 HB2 -0.02 0.08 0.17 -0.04 1.87 2.06 2ju5A2 LYS 94 HB3 -0.03 0.07 0.20 -0.04 1.79 1.98 2ju5A2 LYS 94 HG2 -0.11 -0.01 -0.19 -0.04 1.46 1.11 2ju5A2 LYS 94 HG3 -0.07 0.00 0.05 -0.04 1.46 1.40 2ju5A2 LYS 94 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 2ju5A2 LYS 94 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 2ju5A2 LYS 94 HE2 -0.15 0.00 -0.02 -0.04 2.99 2.78 2ju5A2 LYS 94 HE3 -0.03 0.07 -0.02 -0.04 2.99 2.97 2ju5A2 ASN 95 H -0.04 0.57 -0.14 -0.55 8.53 8.37 2ju5A2 ASN 95 HA 0.04 -0.02 0.40 -0.75 4.76 4.43 2ju5A2 ASN 95 HB2 -0.17 0.13 0.18 -0.04 2.88 2.96 2ju5A2 ASN 95 HB3 -0.37 -0.03 -0.00 -0.04 2.79 2.35 2ju5A2 ASN 95 HD21 -0.19 -0.11 0.05 -0.04 7.03 6.74 2ju5A2 ASN 95 HD22 -0.36 0.04 0.03 -0.04 7.74 7.41 2ju5A2 GLN 96 H 0.08 0.48 -0.28 -0.55 8.47 8.21 2ju5A2 GLN 96 HA 0.31 0.03 0.42 -0.75 4.36 4.37 2ju5A2 GLN 96 HB2 0.07 0.14 0.18 -0.04 2.15 2.50 2ju5A2 GLN 96 HB3 0.09 -0.04 0.01 -0.04 2.02 2.05 2ju5A2 GLN 96 HG2 0.13 0.17 0.10 -0.04 2.40 2.76 2ju5A2 GLN 96 HG3 0.09 -0.06 0.01 -0.04 2.39 2.38 2ju5A2 GLN 96 HE21 0.32 -0.00 -0.02 -0.04 6.97 7.22 2ju5A2 GLN 96 HE22 0.38 0.00 -0.03 -0.04 7.69 8.00 2ju5A2 GLU 97 H 0.05 0.46 -0.18 -0.55 8.60 8.39 2ju5A2 GLU 97 HA 0.02 0.04 0.44 -0.75 4.29 4.04 2ju5A2 GLU 97 HB2 -0.01 0.12 0.21 -0.04 2.09 2.37 2ju5A2 GLU 97 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.92 2ju5A2 GLU 97 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 2ju5A2 GLU 97 HG3 0.01 0.20 0.10 -0.04 2.34 2.61 2ju5A2 LEU 98 H 0.05 0.58 -0.11 -0.55 8.37 8.35 2ju5A2 LEU 98 HA -0.01 0.03 0.43 -0.75 4.35 4.04 2ju5A2 LEU 98 HB2 -0.05 0.07 0.11 -0.04 1.64 1.72 2ju5A2 LEU 98 HB3 0.28 0.09 0.06 -0.04 1.64 2.03 2ju5A2 LEU 98 HG 0.46 -0.00 -0.06 -0.04 1.64 1.99 2ju5A2 LEU 98 HD13 -0.21 -0.00 -0.01 -0.04 0.93 0.66 2ju5A2 LEU 98 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.77 2ju5A2 LYS 99 H 0.28 0.54 -0.23 -0.55 8.42 8.46 2ju5A2 LYS 99 HA -0.11 -0.02 0.36 -0.75 4.32 3.80 2ju5A2 LYS 99 HB2 0.35 0.04 0.11 -0.04 1.87 2.33 2ju5A2 LYS 99 HB3 0.11 0.14 0.13 -0.04 1.79 2.13 2ju5A2 LYS 99 HG2 -0.15 0.10 -0.09 -0.04 1.46 1.28 2ju5A2 LYS 99 HG3 -0.33 -0.08 0.02 -0.04 1.46 1.04 2ju5A2 LYS 99 HD2 -0.73 -0.07 -0.06 -0.04 1.69 0.80 2ju5A2 LYS 99 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.52 2ju5A2 LYS 99 HE2 -0.26 -0.03 -0.12 -0.04 2.99 2.53 2ju5A2 LYS 99 HE3 -0.12 -0.08 -0.05 -0.04 2.99 2.70 2ju5A2 ALA 100 H 0.03 0.35 -0.39 -0.55 8.40 7.84 2ju5A2 ALA 100 HA -0.05 0.08 0.59 -0.75 4.34 4.20 2ju5A2 ALA 100 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44 2ju5A2 GLN 101 H -0.04 0.51 -0.03 -0.55 8.47 8.36 2ju5A2 GLN 101 HA -0.12 0.02 0.42 -0.75 4.36 3.93 2ju5A2 GLN 101 HB2 -0.13 0.07 0.13 -0.04 2.15 2.18 2ju5A2 GLN 101 HB3 -0.27 0.01 0.18 -0.04 2.02 1.90 2ju5A2 GLN 101 HG2 -0.59 0.04 -0.19 -0.04 2.40 1.61 2ju5A2 GLN 101 HG3 -0.20 -0.03 0.05 -0.04 2.39 2.17 2ju5A2 GLN 101 HE21 -0.25 0.05 -0.03 -0.04 6.97 6.70 2ju5A2 GLN 101 HE22 -0.04 -0.04 -0.04 -0.04 7.69 7.54 2ju5A2 TYR 102 H -0.04 0.51 -0.14 -0.55 8.29 8.07 2ju5A2 TYR 102 HA -0.01 0.17 0.68 -0.75 4.56 4.65 2ju5A2 TYR 102 HB2 -0.05 0.04 0.02 -0.04 3.06 3.03 2ju5A2 TYR 102 HB3 -0.04 -0.03 0.08 -0.04 2.98 2.94 2ju5A2 TYR 102 HD2 0.12 0.01 -0.02 -0.04 7.15 7.22 2ju5A2 TYR 102 HE2 0.17 0.02 -0.06 -0.04 6.85 6.94 2ju5A2 LYS 103 H -0.05 0.24 -0.93 -0.55 8.42 7.13 2ju5A2 LYS 103 HA -0.08 0.06 0.29 -0.75 4.32 3.83 2ju5A2 LYS 103 HB2 -0.02 0.13 -0.17 -0.04 1.87 1.78 2ju5A2 LYS 103 HB3 -0.05 -0.10 0.15 -0.04 1.79 1.75 2ju5A2 LYS 103 HG2 -0.04 -0.00 0.02 -0.04 1.46 1.40 2ju5A2 LYS 103 HG3 -0.02 0.13 -0.18 -0.04 1.46 1.35 2ju5A2 LYS 103 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.58 2ju5A2 LYS 103 HD3 -0.02 -0.07 -0.01 -0.04 1.68 1.54 2ju5A2 LYS 103 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.87 2ju5A2 LYS 103 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 2ju5A2 VAL 104 H -0.22 0.68 0.02 -0.55 8.24 8.17 2ju5A2 VAL 104 HA -0.30 0.07 0.69 -0.75 4.13 3.83 2ju5A2 VAL 104 HB -0.81 -0.01 0.14 -0.04 2.12 1.40 2ju5A2 VAL 104 HG13 -0.66 -0.04 -0.12 -0.04 0.97 0.11 2ju5A2 VAL 104 HG23 -0.83 -0.02 -0.19 -0.04 0.95 -0.13 2ju5A2 THR 105 H -0.28 0.08 0.18 -0.55 8.28 7.71 2ju5A2 THR 105 HA -0.26 0.20 0.87 -0.75 4.39 4.45 2ju5A2 THR 105 HB -0.19 -0.04 -0.07 -0.04 4.32 3.98 2ju5A2 THR 105 HG23 -0.12 0.01 -0.21 -0.04 1.22 0.86 2ju5A2 GLY 106 H -0.34 0.05 0.16 -0.55 8.43 7.75 2ju5A2 GLY 106 HA2 -0.93 0.14 0.78 -0.51 4.01 3.49 2ju5A2 GLY 106 HA3 -0.35 0.04 0.27 -0.51 4.01 3.45 2ju5A2 PHE 107 H -0.51 0.19 0.15 -0.55 8.34 7.61 2ju5A2 PHE 107 HA -0.09 0.16 0.68 -0.75 4.62 4.61 2ju5A2 PHE 107 HB2 -0.20 -0.15 -0.05 -0.04 3.15 2.70 2ju5A2 PHE 107 HB3 -0.13 0.14 -0.21 -0.04 3.06 2.83 2ju5A2 PHE 107 HD2 -0.07 -0.01 -0.08 -0.04 7.28 7.07 2ju5A2 PHE 107 HE2 0.11 0.01 -0.03 -0.04 7.38 7.43 2ju5A2 PHE 107 HZ 0.27 0.01 0.01 -0.04 7.32 7.57 2ju5A2 PRO 108 HA -0.07 0.32 0.51 -0.51 4.44 4.70 2ju5A2 PRO 108 HB2 0.01 0.09 -0.11 -0.04 2.28 2.23 2ju5A2 PRO 108 HB3 -0.10 -0.07 0.09 -0.04 2.02 1.90 2ju5A2 PRO 108 HG2 0.17 -0.00 0.02 -0.04 2.03 2.18 2ju5A2 PRO 108 HG3 0.13 0.07 -0.05 -0.04 2.03 2.14 2ju5A2 PRO 108 HD2 0.11 0.10 0.22 -0.04 3.68 4.08 2ju5A2 PRO 108 HD3 0.13 -0.11 -0.02 -0.04 3.65 3.61 2ju5A2 GLU 109 H -0.06 0.39 0.31 -0.55 8.60 8.70 2ju5A2 GLU 109 HA 0.04 0.21 0.99 -0.75 4.29 4.77 2ju5A2 GLU 109 HB2 -0.09 0.19 -0.06 -0.04 2.09 2.09 2ju5A2 GLU 109 HB3 -0.04 -0.06 0.18 -0.04 1.99 2.02 2ju5A2 GLU 109 HG2 -0.03 -0.01 -0.27 -0.04 2.34 2.00 2ju5A2 GLU 109 HG3 -0.03 0.01 -0.04 -0.04 2.34 2.24 2ju5A2 LEU 110 H 0.10 0.95 0.39 -0.55 8.37 9.26 2ju5A2 LEU 110 HA 0.08 0.34 1.04 -0.75 4.35 5.06 2ju5A2 LEU 110 HB2 0.23 -0.04 -0.03 -0.04 1.64 1.75 2ju5A2 LEU 110 HB3 0.09 -0.03 0.03 -0.04 1.64 1.69 2ju5A2 LEU 110 HG 0.28 -0.01 -0.17 -0.04 1.64 1.70 2ju5A2 LEU 110 HD13 0.22 -0.01 -0.16 -0.04 0.93 0.94 2ju5A2 LEU 110 HD23 -0.31 -0.01 -0.27 -0.04 0.89 0.27 2ju5A2 VAL 111 H -0.09 0.34 0.29 -0.55 8.24 8.23 2ju5A2 VAL 111 HA -0.15 0.18 1.16 -0.75 4.13 4.57 2ju5A2 VAL 111 HB -0.29 0.07 -0.01 -0.04 2.12 1.84 2ju5A2 VAL 111 HG13 -0.08 0.00 -0.15 -0.04 0.97 0.71 2ju5A2 VAL 111 HG23 -0.02 -0.04 0.15 -0.04 0.95 1.00 2ju5A2 PHE 112 H 0.06 0.82 0.42 -0.55 8.34 9.09 2ju5A2 PHE 112 HA 0.07 0.34 0.93 -0.75 4.62 5.21 2ju5A2 PHE 112 HB2 0.05 -0.06 0.16 -0.04 3.15 3.26 2ju5A2 PHE 112 HB3 0.08 0.04 -0.03 -0.04 3.06 3.10 2ju5A2 PHE 112 HD2 0.11 0.05 -0.32 -0.04 7.28 7.08 2ju5A2 PHE 112 HE2 0.25 -0.01 -0.21 -0.04 7.38 7.37 2ju5A2 PHE 112 HZ 0.46 -0.04 -0.18 -0.04 7.32 7.52 2ju5A2 ILE 113 H 0.14 0.56 0.42 -0.55 8.25 8.83 2ju5A2 ILE 113 HA 0.10 0.28 1.05 -0.75 4.18 4.86 2ju5A2 ILE 113 HB 0.16 -0.06 -0.11 -0.04 1.89 1.84 2ju5A2 ILE 113 HG12 0.05 0.19 0.09 -0.04 1.49 1.78 2ju5A2 ILE 113 HG13 0.12 -0.01 -0.12 -0.04 1.21 1.16 2ju5A2 ILE 113 HG23 -0.25 0.04 -0.39 -0.04 0.93 0.29 2ju5A2 ILE 113 HD13 0.29 -0.03 -0.09 -0.04 0.88 1.01 2ju5A2 ASP 114 H 0.12 0.49 0.24 -0.55 8.40 8.70 2ju5A2 ASP 114 HA 0.11 0.28 0.65 -0.75 4.63 4.91 2ju5A2 ASP 114 HB2 0.09 0.15 0.07 -0.04 2.71 2.98 2ju5A2 ASP 114 HB3 0.09 -0.22 0.12 -0.04 2.70 2.64 2ju5A2 ALA 115 H 0.08 0.28 0.06 -0.55 8.40 8.28 2ju5A2 ALA 115 HA 0.02 0.12 0.39 -0.75 4.34 4.11 2ju5A2 ALA 115 HB3 0.00 0.06 -0.13 -0.04 1.41 1.30 2ju5A2 GLU 116 H 0.08 -0.00 -0.37 -0.55 8.60 7.76 2ju5A2 GLU 116 HA 0.05 0.22 0.67 -0.75 4.29 4.48 2ju5A2 GLU 116 HB2 0.06 0.02 0.02 -0.04 2.09 2.15 2ju5A2 GLU 116 HB3 0.07 -0.05 -0.01 -0.04 1.99 1.95 2ju5A2 GLU 116 HG2 0.05 0.01 0.01 -0.04 2.34 2.37 2ju5A2 GLU 116 HG3 0.05 0.02 0.12 -0.04 2.34 2.49 2ju5A2 GLY 117 H 0.11 0.28 -0.50 -0.55 8.43 7.76 2ju5A2 GLY 117 HA2 0.25 0.07 0.20 -0.51 4.01 4.02 2ju5A2 GLY 117 HA3 0.17 0.14 0.52 -0.51 4.01 4.33 2ju5A2 LYS 118 H 0.12 -0.12 -0.21 -0.55 8.42 7.65 2ju5A2 LYS 118 HA 0.13 0.16 0.59 -0.75 4.32 4.45 2ju5A2 LYS 118 HB2 0.09 -0.13 0.05 -0.04 1.87 1.83 2ju5A2 LYS 118 HB3 0.08 0.14 -0.07 -0.04 1.79 1.89 2ju5A2 LYS 118 HG2 0.07 0.05 -0.01 -0.04 1.46 1.53 2ju5A2 LYS 118 HG3 0.08 0.01 -0.17 -0.04 1.46 1.34 2ju5A2 LYS 118 HD2 0.06 -0.05 -0.03 -0.04 1.69 1.62 2ju5A2 LYS 118 HD3 0.05 0.05 -0.02 -0.04 1.68 1.72 2ju5A2 LYS 118 HE2 0.05 0.02 -0.02 -0.04 2.99 2.99 2ju5A2 LYS 118 HE3 0.05 0.00 -0.04 -0.04 2.99 2.97 2ju5A2 GLN 119 H 0.13 0.15 0.18 -0.55 8.47 8.37 2ju5A2 GLN 119 HA 0.06 0.19 0.75 -0.75 4.36 4.62 2ju5A2 GLN 119 HB2 0.07 0.03 0.06 -0.04 2.15 2.27 2ju5A2 GLN 119 HB3 0.11 -0.03 0.18 -0.04 2.02 2.24 2ju5A2 GLN 119 HG2 0.06 -0.00 -0.26 -0.04 2.40 2.16 2ju5A2 GLN 119 HG3 0.06 -0.00 -0.18 -0.04 2.39 2.23 2ju5A2 GLN 119 HE21 0.06 0.02 -0.03 -0.04 6.97 6.97 2ju5A2 GLN 119 HE22 0.08 -0.02 0.00 -0.04 7.69 7.71 2ju5A2 LEU 120 H 0.11 0.69 0.39 -0.55 8.37 9.02 2ju5A2 LEU 120 HA 0.06 0.15 0.79 -0.75 4.35 4.59 2ju5A2 LEU 120 HB2 0.12 -0.04 -0.04 -0.04 1.64 1.64 2ju5A2 LEU 120 HB3 0.05 0.08 0.05 -0.04 1.64 1.77 2ju5A2 LEU 120 HG 0.07 0.05 -0.07 -0.04 1.64 1.64 2ju5A2 LEU 120 HD13 0.07 -0.03 -0.33 -0.04 0.93 0.60 2ju5A2 LEU 120 HD23 0.12 0.08 -0.26 -0.04 0.89 0.79 2ju5A2 ALA 121 H 0.17 0.29 0.27 -0.55 8.40 8.58 2ju5A2 ALA 121 HA 0.09 0.09 0.41 -0.75 4.34 4.18 2ju5A2 ALA 121 HB3 0.08 0.07 -0.08 -0.04 1.41 1.44 2ju5A2 ARG 122 H 0.12 0.27 0.20 -0.55 8.46 8.49 2ju5A2 ARG 122 HA 0.14 0.20 0.98 -0.75 4.34 4.92 2ju5A2 ARG 122 HB2 0.01 0.04 0.05 -0.04 1.90 1.96 2ju5A2 ARG 122 HB3 0.03 0.02 -0.13 -0.04 1.80 1.68 2ju5A2 ARG 122 HG2 0.04 -0.04 0.05 -0.04 1.67 1.67 2ju5A2 ARG 122 HG3 0.03 -0.02 -0.11 -0.04 1.67 1.53 2ju5A2 ARG 122 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 2ju5A2 ARG 122 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17 2ju5A2 MET 123 H 0.13 0.83 0.41 -0.55 8.47 9.30 2ju5A2 MET 123 HA 0.08 0.13 0.80 -0.75 4.52 4.77 2ju5A2 MET 123 HB2 0.33 -0.03 -0.02 -0.04 2.15 2.38 2ju5A2 MET 123 HB3 0.12 0.02 0.05 -0.04 2.03 2.18 2ju5A2 MET 123 HG2 0.03 0.18 -0.11 -0.04 2.63 2.70 2ju5A2 MET 123 HG3 0.20 -0.08 -0.46 -0.04 2.56 2.19 2ju5A2 MET 123 HE3 -0.36 0.01 -0.12 -0.04 2.10 1.59 2ju5A2 GLY 124 H 0.09 0.14 0.05 -0.55 8.43 8.17 2ju5A2 GLY 124 HA2 0.12 0.21 0.93 -0.51 4.01 4.76 2ju5A2 GLY 124 HA3 0.07 0.02 0.39 -0.51 4.01 3.98 2ju5A2 PHE 125 H 0.19 0.17 0.14 -0.55 8.34 8.29 2ju5A2 PHE 125 HA 0.08 0.05 0.55 -0.75 4.62 4.54 2ju5A2 PHE 125 HB2 0.07 -0.00 0.10 -0.04 3.15 3.27 2ju5A2 PHE 125 HB3 -0.03 0.01 0.15 -0.04 3.06 3.16 2ju5A2 PHE 125 HD2 0.00 0.00 -0.05 -0.04 7.28 7.20 2ju5A2 PHE 125 HE2 0.07 0.00 -0.13 -0.04 7.38 7.28 2ju5A2 PHE 125 HZ 0.09 -0.03 -0.10 -0.04 7.32 7.24 2ju5A2 GLU 126 H -0.44 0.14 0.09 -0.55 8.60 7.85 2ju5A2 GLU 126 HA -0.46 0.19 0.81 -0.75 4.29 4.07 2ju5A2 GLU 126 HB2 0.04 -0.03 0.03 -0.04 2.09 2.09 2ju5A2 GLU 126 HB3 -0.11 0.09 -0.03 -0.04 1.99 1.90 2ju5A2 GLU 126 HG2 -0.05 0.03 -0.72 -0.04 2.34 1.56 2ju5A2 GLU 126 HG3 -0.04 -0.02 -0.12 -0.04 2.34 2.13 2ju5A2 PRO 127 HA -0.11 -0.05 0.37 -0.51 4.44 4.14 2ju5A2 PRO 127 HB2 -0.04 0.07 -0.03 -0.04 2.28 2.24 2ju5A2 PRO 127 HB3 0.04 -0.00 0.10 -0.04 2.02 2.12 2ju5A2 PRO 127 HG2 -0.05 0.07 0.06 -0.04 2.03 2.07 2ju5A2 PRO 127 HG3 0.03 0.02 0.05 -0.04 2.03 2.08 2ju5A2 PRO 127 HD2 -0.24 0.15 0.17 -0.04 3.68 3.73 2ju5A2 PRO 127 HD3 -0.65 0.14 0.04 -0.04 3.65 3.14 2ju5A2 GLY 128 H 0.03 0.07 0.16 -0.55 8.43 8.15 2ju5A2 GLY 128 HA2 0.01 0.02 0.35 -0.51 4.01 3.89 2ju5A2 GLY 128 HA3 0.00 0.26 0.83 -0.51 4.01 4.59 2ju5A2 GLY 129 H 0.05 0.14 0.05 -0.55 8.43 8.13 2ju5A2 GLY 129 HA2 0.07 0.09 0.34 -0.51 4.01 4.00 2ju5A2 GLY 129 HA3 0.06 0.18 0.82 -0.51 4.01 4.56 2ju5A2 GLY 130 H 0.06 0.25 0.24 -0.55 8.43 8.43 2ju5A2 GLY 130 HA2 0.10 0.12 0.50 -0.51 4.01 4.22 2ju5A2 GLY 130 HA3 0.10 0.04 0.44 -0.51 4.01 4.07 2ju5A2 ALA 131 H 0.07 0.14 0.00 -0.55 8.40 8.07 2ju5A2 ALA 131 HA 0.06 0.07 0.38 -0.75 4.34 4.10 2ju5A2 ALA 131 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 2ju5A2 ALA 132 H 0.05 0.14 -0.33 -0.55 8.40 7.71 2ju5A2 ALA 132 HA -0.00 0.08 0.38 -0.75 4.34 4.04 2ju5A2 ALA 132 HB3 0.02 0.07 -0.04 -0.04 1.41 1.41 2ju5A2 TYR 133 H 0.17 0.29 -0.42 -0.55 8.29 7.79 2ju5A2 TYR 133 HA -0.00 0.07 0.35 -0.75 4.56 4.22 2ju5A2 TYR 133 HB2 0.01 0.12 0.08 -0.04 3.06 3.23 2ju5A2 TYR 133 HB3 0.07 0.06 0.09 -0.04 2.98 3.16 2ju5A2 TYR 133 HD2 0.12 0.03 -0.17 -0.04 7.15 7.09 2ju5A2 TYR 133 HE2 0.21 0.13 -0.09 -0.04 6.85 7.05 2ju5A2 VAL 134 H 0.17 0.44 -0.21 -0.55 8.24 8.09 2ju5A2 VAL 134 HA -0.08 0.04 0.39 -0.75 4.13 3.73 2ju5A2 VAL 134 HB -0.44 0.01 -0.00 -0.04 2.12 1.65 2ju5A2 VAL 134 HG13 0.22 -0.02 -0.14 -0.04 0.97 0.99 2ju5A2 VAL 134 HG23 -0.12 0.03 -0.10 -0.04 0.95 0.72 2ju5A2 SER 135 H -0.08 0.38 -0.26 -0.55 8.46 7.95 2ju5A2 SER 135 HA -0.15 0.05 0.39 -0.75 4.49 4.03 2ju5A2 SER 135 HB2 -0.07 0.12 0.09 -0.04 3.95 4.04 2ju5A2 SER 135 HB3 -0.08 -0.02 0.03 -0.04 3.93 3.83 2ju5A2 LYS 136 H -0.15 0.36 -0.36 -0.55 8.42 7.72 2ju5A2 LYS 136 HA -0.14 0.02 0.39 -0.75 4.32 3.84 2ju5A2 LYS 136 HB2 -0.34 0.20 0.15 -0.04 1.87 1.84 2ju5A2 LYS 136 HB3 -0.21 -0.04 -0.01 -0.04 1.79 1.49 2ju5A2 LYS 136 HG2 -0.11 -0.05 0.01 -0.04 1.46 1.28 2ju5A2 LYS 136 HG3 -0.11 0.20 0.08 -0.04 1.46 1.58 2ju5A2 LYS 136 HD2 -0.16 -0.02 -0.07 -0.04 1.69 1.40 2ju5A2 LYS 136 HD3 -0.14 -0.03 -0.03 -0.04 1.68 1.44 2ju5A2 LYS 136 HE2 -0.07 -0.03 -0.04 -0.04 2.99 2.81 2ju5A2 LYS 136 HE3 -0.05 -0.00 -0.11 -0.04 2.99 2.79 2ju5A2 VAL 137 H -0.29 0.44 -0.14 -0.55 8.24 7.71 2ju5A2 VAL 137 HA -0.27 0.03 0.38 -0.75 4.13 3.53 2ju5A2 VAL 137 HB -0.17 0.03 0.03 -0.04 2.12 1.97 2ju5A2 VAL 137 HG13 -0.28 0.05 -0.06 -0.04 0.97 0.65 2ju5A2 VAL 137 HG23 -0.72 -0.01 -0.12 -0.04 0.95 0.06 2ju5A2 LYS 138 H -0.30 0.50 -0.24 -0.55 8.42 7.82 2ju5A2 LYS 138 HA -0.12 0.02 0.36 -0.75 4.32 3.83 2ju5A2 LYS 138 HB2 -0.19 0.13 0.16 -0.04 1.87 1.93 2ju5A2 LYS 138 HB3 -0.12 0.10 0.02 -0.04 1.79 1.75 2ju5A2 LYS 138 HG2 -0.20 -0.03 -0.01 -0.04 1.46 1.19 2ju5A2 LYS 138 HG3 -0.68 0.13 0.05 -0.04 1.46 0.91 2ju5A2 LYS 138 HD2 -0.22 -0.05 -0.09 -0.04 1.69 1.29 2ju5A2 LYS 138 HD3 -0.10 0.07 -0.04 -0.04 1.68 1.57 2ju5A2 LYS 138 HE2 0.01 0.02 -0.06 -0.04 2.99 2.93 2ju5A2 LYS 138 HE3 -0.71 -0.06 -0.10 -0.04 2.99 2.08 2ju5A2 SER 139 H -0.13 0.43 -0.20 -0.55 8.46 8.01 2ju5A2 SER 139 HA -0.07 0.04 0.45 -0.75 4.49 4.16 2ju5A2 SER 139 HB2 -0.07 -0.01 0.10 -0.04 3.95 3.93 2ju5A2 SER 139 HB3 -0.09 0.10 0.15 -0.04 3.93 4.05 2ju5A2 ALA 140 H -0.11 0.41 -0.22 -0.55 8.40 7.93 2ju5A2 ALA 140 HA -0.05 0.02 0.44 -0.75 4.34 4.00 2ju5A2 ALA 140 HB3 -0.08 0.03 0.07 -0.04 1.41 1.39 2ju5A2 LEU 141 H -0.11 0.46 -0.25 -0.55 8.37 7.92 2ju5A2 LEU 141 HA -0.04 0.14 0.60 -0.75 4.35 4.30 2ju5A2 LEU 141 HB2 -0.12 0.16 0.05 -0.04 1.64 1.69 2ju5A2 LEU 141 HB3 -0.05 -0.02 -0.03 -0.04 1.64 1.49 2ju5A2 LEU 141 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 2ju5A2 LEU 141 HD13 -0.10 0.00 -0.30 -0.04 0.93 0.48 2ju5A2 LEU 141 HD23 -0.12 -0.02 -0.09 -0.04 0.89 0.61 2ju5A2 LYS 142 H -0.06 0.24 -0.51 -0.55 8.42 7.54 2ju5A2 LYS 142 HA -0.04 0.01 0.27 -0.75 4.32 3.80 2ju5A2 LYS 142 HB2 -0.02 0.16 0.19 -0.04 1.87 2.16 2ju5A2 LYS 142 HB3 -0.02 -0.12 0.14 -0.04 1.79 1.75 2ju5A2 LYS 142 HG2 -0.02 0.07 -0.53 -0.04 1.46 0.94 2ju5A2 LYS 142 HG3 -0.01 -0.08 -0.09 -0.04 1.46 1.24 2ju5A2 LYS 142 HD2 -0.02 -0.12 0.01 -0.04 1.69 1.53 2ju5A2 LYS 142 HD3 -0.03 0.22 0.05 -0.04 1.68 1.88 2ju5A2 LYS 142 HE2 -0.02 0.15 0.03 -0.04 2.99 3.11 2ju5A2 LYS 142 HE3 -0.01 -0.08 0.00 -0.04 2.99 2.86 2ju5A2 LEU 143 H -0.06 0.55 0.01 -0.55 8.37 8.33 2ju5A2 LEU 143 HA -0.06 0.08 0.74 -0.75 4.35 4.35 2ju5A2 LEU 143 HB2 -0.06 -0.01 0.13 -0.04 1.64 1.66 2ju5A2 LEU 143 HB3 -0.12 -0.00 -0.07 -0.04 1.64 1.41 2ju5A2 LEU 143 HG -0.22 -0.01 -0.02 -0.04 1.64 1.35 2ju5A2 LEU 143 HD13 -0.05 -0.01 -0.36 -0.04 0.93 0.47 2ju5A2 LEU 143 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2ju5A2 ARG 144 H -0.04 0.16 0.05 -0.55 8.46 8.07 2ju5A2 ARG 144 HA -0.03 0.18 0.49 -0.75 4.34 4.23 2ju5A2 ARG 144 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 2ju5A2 ARG 144 HB3 -0.01 -0.02 0.04 -0.04 1.80 1.77 2ju5A2 ARG 144 HG2 -0.02 0.01 -0.13 -0.04 1.67 1.49 2ju5A2 ARG 144 HG3 -0.02 0.10 -0.15 -0.04 1.67 1.56 2ju5A2 ARG 144 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 2ju5A2 ARG 144 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.14