============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 6 1.040 43.236 -12.077 11.446 -99.200 -91.000 TRP6 6 1.020 42.456 -13.766 12.922 -99.200 -91.000 TYR 7 0.840 35.663 -7.241 5.887 -99.200 -91.000 TYR 13 0.840 33.517 -18.243 12.589 -99.200 -91.000 TYR 14 0.840 27.034 -9.218 11.021 -99.200 -91.000 TYR 19 0.840 25.230 -11.583 16.194 -99.200 -91.000 TYR 25 0.840 37.066 -15.144 14.571 -99.200 -91.000 TYR 26 0.840 33.475 -8.201 11.399 -99.200 -91.000 TRP 40 1.040 37.033 1.064 11.790 -99.200 -91.000 TRP6 40 1.020 37.708 0.843 14.041 -99.200 -91.000 TYR 41 0.840 27.307 -0.988 8.547 -99.200 -91.000 TYR 47 0.840 31.346 -4.891 20.450 -99.200 -91.000 TYR 48 0.840 21.254 -2.172 17.061 -99.200 -91.000 TYR 53 0.840 21.249 -1.648 22.149 -99.200 -91.000 TYR 59 0.840 34.072 -0.639 18.335 -99.200 -91.000 TYR 60 0.840 26.435 0.871 14.020 -99.200 -91.000 TRP 74 1.040 25.265 8.899 7.971 -99.200 -91.000 TRP6 74 1.020 26.209 10.254 9.639 -99.200 -91.000 TYR 75 0.840 17.601 1.994 10.111 -99.200 -91.000 TYR 81 0.840 23.969 8.415 19.640 -99.200 -91.000 TYR 82 0.840 13.636 4.473 19.638 -99.200 -91.000 TYR 87 0.840 13.779 8.479 22.904 -99.200 -91.000 TYR 93 0.840 23.954 10.903 14.843 -99.200 -91.000 TYR 94 0.840 16.251 6.924 13.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1na0A1 ASN 7 HA 0.01 0.07 0.18 -0.75 4.76 4.27 1na0A1 ASN 7 HB2 0.02 0.08 0.10 -0.04 2.88 3.04 1na0A1 ASN 7 HB3 0.03 -0.09 0.19 -0.04 2.79 2.88 1na0A1 ASN 7 HD21 0.01 0.05 0.03 -0.04 7.03 7.07 1na0A1 ASN 7 HD22 0.02 0.04 0.05 -0.04 7.74 7.80 1na0A1 SER 8 H 0.04 0.19 0.12 -0.55 8.46 8.27 1na0A1 SER 8 HA -0.04 0.08 0.66 -0.75 4.49 4.44 1na0A1 SER 8 HB2 0.10 0.03 0.13 -0.04 3.95 4.18 1na0A1 SER 8 HB3 0.22 0.03 0.01 -0.04 3.93 4.16 1na0A1 ALA 9 H 0.10 0.17 -0.17 -0.55 8.40 7.95 1na0A1 ALA 9 HA 0.24 0.08 0.38 -0.75 4.34 4.28 1na0A1 ALA 9 HB3 0.06 0.04 0.05 -0.04 1.41 1.52 1na0A1 GLU 10 H 0.07 0.32 -0.20 -0.55 8.60 8.25 1na0A1 GLU 10 HA 0.16 -0.01 0.44 -0.75 4.29 4.13 1na0A1 GLU 10 HB2 0.05 0.21 0.12 -0.04 2.09 2.43 1na0A1 GLU 10 HB3 0.08 -0.03 -0.05 -0.04 1.99 1.95 1na0A1 GLU 10 HG2 0.06 -0.07 0.04 -0.04 2.34 2.33 1na0A1 GLU 10 HG3 0.04 0.08 0.04 -0.04 2.34 2.46 1na0A1 ALA 11 H 0.02 0.50 -0.24 -0.55 8.40 8.13 1na0A1 ALA 11 HA -0.05 0.01 0.45 -0.75 4.34 4.00 1na0A1 ALA 11 HB3 -0.23 0.02 0.11 -0.04 1.41 1.27 1na0A1 TRP 12 H 0.14 0.64 -0.11 -0.55 7.97 8.09 1na0A1 TRP 12 HA -0.06 0.01 0.48 -0.75 4.62 4.29 1na0A1 TRP 12 HB2 0.02 0.11 0.13 -0.04 3.23 3.45 1na0A1 TRP 12 HB3 0.02 0.12 0.03 -0.04 3.23 3.35 1na0A1 TRP 12 HD1 -0.01 0.03 -0.23 -0.04 7.22 6.96 1na0A1 TRP 12 HE1 -0.03 -0.02 -0.05 -0.04 10.20 10.07 1na0A1 TRP 12 HE3 -0.13 -0.08 0.09 -0.04 7.59 7.43 1na0A1 TRP 12 HZ2 -0.05 0.01 -0.02 -0.04 7.44 7.33 1na0A1 TRP 12 HZ3 -0.49 -0.02 -0.03 -0.04 7.13 6.55 1na0A1 TRP 12 HH2 -0.10 0.00 -0.03 -0.04 7.19 7.02 1na0A1 TYR 13 H 0.36 0.60 -0.07 -0.55 8.29 8.63 1na0A1 TYR 13 HA 0.24 -0.01 0.46 -0.75 4.56 4.49 1na0A1 TYR 13 HB2 0.12 0.01 0.12 -0.04 3.06 3.27 1na0A1 TYR 13 HB3 0.10 0.13 0.18 -0.04 2.98 3.36 1na0A1 TYR 13 HD2 0.16 0.04 -0.02 -0.04 7.15 7.29 1na0A1 TYR 13 HE2 0.03 0.03 -0.20 -0.04 6.85 6.67 1na0A1 ASN 14 H 0.13 0.72 -0.15 -0.55 8.53 8.68 1na0A1 ASN 14 HA -0.14 -0.02 0.41 -0.75 4.76 4.26 1na0A1 ASN 14 HB2 -0.01 0.14 0.18 -0.04 2.88 3.16 1na0A1 ASN 14 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.70 1na0A1 ASN 14 HD21 0.07 -0.05 -0.05 -0.04 7.03 6.95 1na0A1 ASN 14 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.64 1na0A1 LEU 15 H -0.00 0.48 -0.22 -0.55 8.37 8.08 1na0A1 LEU 15 HA 0.05 0.02 0.39 -0.75 4.35 4.05 1na0A1 LEU 15 HB2 -0.06 0.13 0.21 -0.04 1.64 1.89 1na0A1 LEU 15 HB3 -0.16 -0.06 -0.01 -0.04 1.64 1.38 1na0A1 LEU 15 HG -0.16 0.04 0.04 -0.04 1.64 1.52 1na0A1 LEU 15 HD13 -0.57 -0.01 -0.04 -0.04 0.93 0.27 1na0A1 LEU 15 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.81 1na0A1 GLY 16 H 0.02 0.68 -0.10 -0.55 8.43 8.48 1na0A1 GLY 16 HA2 -0.18 -0.05 0.46 -0.51 4.01 3.73 1na0A1 GLY 16 HA3 -0.86 0.07 0.31 -0.51 4.01 3.02 1na0A1 ASN 17 H -0.16 0.61 -0.19 -0.55 8.53 8.24 1na0A1 ASN 17 HA 0.18 -0.03 0.37 -0.75 4.76 4.52 1na0A1 ASN 17 HB2 -0.15 0.19 0.16 -0.04 2.88 3.04 1na0A1 ASN 17 HB3 -0.01 -0.03 -0.05 -0.04 2.79 2.66 1na0A1 ASN 17 HD21 -0.34 -0.07 -0.06 -0.04 7.03 6.52 1na0A1 ASN 17 HD22 -0.24 0.01 -0.03 -0.04 7.74 7.44 1na0A1 ALA 18 H 0.02 0.50 -0.16 -0.55 8.40 8.22 1na0A1 ALA 18 HA -0.02 0.02 0.41 -0.75 4.34 3.99 1na0A1 ALA 18 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 1na0A1 TYR 19 H 0.26 0.56 -0.14 -0.55 8.29 8.42 1na0A1 TYR 19 HA -0.01 0.04 0.52 -0.75 4.56 4.35 1na0A1 TYR 19 HB2 0.06 0.12 0.13 -0.04 3.06 3.32 1na0A1 TYR 19 HB3 -0.02 -0.04 0.10 -0.04 2.98 2.97 1na0A1 TYR 19 HD2 0.06 0.15 0.06 -0.04 7.15 7.38 1na0A1 TYR 19 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.80 1na0A1 TYR 20 H 0.21 0.68 -0.09 -0.55 8.29 8.55 1na0A1 TYR 20 HA 0.14 -0.07 0.24 -0.75 4.56 4.12 1na0A1 TYR 20 HB2 0.20 -0.01 0.05 -0.04 3.06 3.25 1na0A1 TYR 20 HB3 0.14 0.11 0.18 -0.04 2.98 3.37 1na0A1 TYR 20 HD2 0.22 -0.00 -0.07 -0.04 7.15 7.26 1na0A1 TYR 20 HE2 0.04 -0.01 -0.19 -0.04 6.85 6.66 1na0A1 LYS 21 H 0.11 0.62 -0.12 -0.55 8.42 8.48 1na0A1 LYS 21 HA -0.12 0.01 0.35 -0.75 4.32 3.81 1na0A1 LYS 21 HB2 0.00 0.12 0.11 -0.04 1.87 2.06 1na0A1 LYS 21 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.72 1na0A1 LYS 21 HG2 0.09 -0.06 0.03 -0.04 1.46 1.49 1na0A1 LYS 21 HG3 0.19 0.05 0.08 -0.04 1.46 1.74 1na0A1 LYS 21 HD2 0.05 0.02 -0.10 -0.04 1.69 1.62 1na0A1 LYS 21 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1na0A1 LYS 21 HE2 0.09 -0.02 -0.01 -0.04 2.99 3.01 1na0A1 LYS 21 HE3 0.10 -0.04 -0.03 -0.04 2.99 2.98 1na0A1 GLN 22 H -0.09 0.30 -0.44 -0.55 8.47 7.70 1na0A1 GLN 22 HA -0.11 0.12 0.70 -0.75 4.36 4.31 1na0A1 GLN 22 HB2 -0.15 0.00 0.10 -0.04 2.15 2.07 1na0A1 GLN 22 HB3 -0.12 -0.05 0.15 -0.04 2.02 1.96 1na0A1 GLN 22 HG2 -0.12 -0.05 0.04 -0.04 2.40 2.23 1na0A1 GLN 22 HG3 -0.12 0.03 0.01 -0.04 2.39 2.26 1na0A1 GLN 22 HE21 -0.35 -0.09 -0.09 -0.04 6.97 6.40 1na0A1 GLN 22 HE22 -0.17 -0.01 -0.02 -0.04 7.69 7.45 1na0A1 GLY 23 H -0.25 0.49 -0.35 -0.55 8.43 7.77 1na0A1 GLY 23 HA2 -0.80 0.05 0.32 -0.51 4.01 3.07 1na0A1 GLY 23 HA3 -0.38 0.08 0.46 -0.51 4.01 3.66 1na0A1 ASP 24 H -0.19 0.47 -0.22 -0.55 8.40 7.91 1na0A1 ASP 24 HA -0.19 0.15 0.85 -0.75 4.63 4.69 1na0A1 ASP 24 HB2 0.01 0.13 0.06 -0.04 2.71 2.87 1na0A1 ASP 24 HB3 0.17 -0.07 0.21 -0.04 2.70 2.96 1na0A1 TYR 25 H -0.41 0.43 -0.20 -0.55 8.29 7.57 1na0A1 TYR 25 HA 0.02 0.05 0.21 -0.75 4.56 4.08 1na0A1 TYR 25 HB2 -0.05 0.02 0.01 -0.04 3.06 3.00 1na0A1 TYR 25 HB3 -0.04 0.04 -0.05 -0.04 2.98 2.88 1na0A1 TYR 25 HD2 0.07 -0.04 -0.06 -0.04 7.15 7.07 1na0A1 TYR 25 HE2 -0.19 0.08 0.01 -0.04 6.85 6.71 1na0A1 ASP 26 H -0.01 0.16 -0.11 -0.55 8.40 7.89 1na0A1 ASP 26 HA -0.11 0.09 0.42 -0.75 4.63 4.28 1na0A1 ASP 26 HB2 -0.06 -0.03 0.08 -0.04 2.71 2.66 1na0A1 ASP 26 HB3 -0.09 0.04 -0.04 -0.04 2.70 2.57 1na0A1 GLU 27 H -0.16 0.11 -0.31 -0.55 8.60 7.70 1na0A1 GLU 27 HA -0.60 0.07 0.42 -0.75 4.29 3.42 1na0A1 GLU 27 HB2 -0.20 0.09 0.10 -0.04 2.09 2.04 1na0A1 GLU 27 HB3 -0.76 0.01 0.01 -0.04 1.99 1.21 1na0A1 GLU 27 HG2 -0.12 -0.08 -0.01 -0.04 2.34 2.09 1na0A1 GLU 27 HG3 -0.04 0.05 0.01 -0.04 2.34 2.32 1na0A1 ALA 28 H -0.15 0.62 -0.04 -0.55 8.40 8.27 1na0A1 ALA 28 HA -0.30 -0.02 0.37 -0.75 4.34 3.63 1na0A1 ALA 28 HB3 0.06 0.01 0.03 -0.04 1.41 1.47 1na0A1 ILE 29 H -0.18 0.62 -0.31 -0.55 8.25 7.84 1na0A1 ILE 29 HA -0.06 -0.03 0.37 -0.75 4.18 3.70 1na0A1 ILE 29 HB -0.24 0.16 0.15 -0.04 1.89 1.91 1na0A1 ILE 29 HG12 -0.55 -0.03 -0.00 -0.04 1.49 0.86 1na0A1 ILE 29 HG13 -0.17 0.01 0.00 -0.04 1.21 1.01 1na0A1 ILE 29 HG23 -0.23 -0.02 -0.15 -0.04 0.93 0.49 1na0A1 ILE 29 HD13 -0.65 -0.02 -0.23 -0.04 0.88 -0.05 1na0A1 GLU 30 H -0.33 0.47 -0.07 -0.55 8.60 8.12 1na0A1 GLU 30 HA -0.18 0.01 0.50 -0.75 4.29 3.86 1na0A1 GLU 30 HB2 -0.24 0.03 0.14 -0.04 2.09 1.98 1na0A1 GLU 30 HB3 -0.63 0.13 0.17 -0.04 1.99 1.62 1na0A1 GLU 30 HG2 0.04 -0.01 -0.07 -0.04 2.34 2.26 1na0A1 GLU 30 HG3 -0.13 -0.06 -0.09 -0.04 2.34 2.03 1na0A1 TYR 31 H -0.52 0.54 -0.16 -0.55 8.29 7.60 1na0A1 TYR 31 HA -0.14 0.01 0.45 -0.75 4.56 4.13 1na0A1 TYR 31 HB2 -0.17 -0.00 0.09 -0.04 3.06 2.93 1na0A1 TYR 31 HB3 0.27 0.03 0.09 -0.04 2.98 3.33 1na0A1 TYR 31 HD2 -0.10 -0.01 -0.31 -0.04 7.15 6.68 1na0A1 TYR 31 HE2 -0.81 -0.01 -0.08 -0.04 6.85 5.91 1na0A1 TYR 32 H -0.16 0.75 0.07 -0.55 8.29 8.39 1na0A1 TYR 32 HA 0.02 -0.02 0.46 -0.75 4.56 4.27 1na0A1 TYR 32 HB2 -0.14 0.11 0.11 -0.04 3.06 3.10 1na0A1 TYR 32 HB3 -0.16 -0.02 -0.01 -0.04 2.98 2.75 1na0A1 TYR 32 HD2 0.03 -0.03 -0.07 -0.04 7.15 7.03 1na0A1 TYR 32 HE2 -0.17 0.05 -0.12 -0.04 6.85 6.56 1na0A1 GLN 33 H -0.09 0.56 -0.26 -0.55 8.47 8.13 1na0A1 GLN 33 HA -0.23 0.00 0.39 -0.75 4.36 3.77 1na0A1 GLN 33 HB2 -0.16 0.17 0.15 -0.04 2.15 2.26 1na0A1 GLN 33 HB3 -0.14 -0.05 -0.01 -0.04 2.02 1.78 1na0A1 GLN 33 HG2 -0.13 -0.07 0.01 -0.04 2.40 2.16 1na0A1 GLN 33 HG3 -0.11 0.20 0.09 -0.04 2.39 2.52 1na0A1 GLN 33 HE21 0.08 -0.03 -0.06 -0.04 6.97 6.92 1na0A1 GLN 33 HE22 0.09 -0.03 -0.05 -0.04 7.69 7.66 1na0A1 LYS 34 H -0.31 0.48 -0.16 -0.55 8.42 7.87 1na0A1 LYS 34 HA -0.44 0.03 0.44 -0.75 4.32 3.59 1na0A1 LYS 34 HB2 -1.05 0.14 0.18 -0.04 1.87 1.10 1na0A1 LYS 34 HB3 -2.09 -0.07 -0.02 -0.04 1.79 -0.43 1na0A1 LYS 34 HG2 -0.63 0.19 0.08 -0.04 1.46 1.06 1na0A1 LYS 34 HG3 -1.84 -0.05 0.01 -0.04 1.46 -0.46 1na0A1 LYS 34 HD2 -0.81 -0.03 0.00 -0.04 1.69 0.81 1na0A1 LYS 34 HD3 -0.47 -0.01 0.00 -0.04 1.68 1.16 1na0A1 LYS 34 HE2 -0.33 0.03 -0.02 -0.04 2.99 2.63 1na0A1 LYS 34 HE3 -0.38 -0.02 -0.02 -0.04 2.99 2.53 1na0A1 ALA 35 H -0.09 0.48 -0.21 -0.55 8.40 8.03 1na0A1 ALA 35 HA 0.12 -0.03 0.44 -0.75 4.34 4.11 1na0A1 ALA 35 HB3 0.18 0.01 0.09 -0.04 1.41 1.65 1na0A1 LEU 36 H -0.21 0.61 -0.14 -0.55 8.37 8.09 1na0A1 LEU 36 HA -0.25 0.14 0.16 -0.75 4.35 3.65 1na0A1 LEU 36 HB2 -0.49 0.09 0.04 -0.04 1.64 1.24 1na0A1 LEU 36 HB3 -0.73 -0.03 -0.05 -0.04 1.64 0.80 1na0A1 LEU 36 HG -0.48 0.03 0.00 -0.04 1.64 1.14 1na0A1 LEU 36 HD13 -1.25 -0.02 -0.23 -0.04 0.93 -0.61 1na0A1 LEU 36 HD23 -1.23 0.01 -0.01 -0.04 0.89 -0.39 1na0A1 GLU 37 H -0.17 0.52 -0.23 -0.55 8.60 8.16 1na0A1 GLU 37 HA -0.05 0.02 0.56 -0.75 4.29 4.06 1na0A1 GLU 37 HB2 -0.15 0.20 0.10 -0.04 2.09 2.20 1na0A1 GLU 37 HB3 -0.07 -0.07 -0.02 -0.04 1.99 1.79 1na0A1 GLU 37 HG2 -0.07 -0.06 0.03 -0.04 2.34 2.19 1na0A1 GLU 37 HG3 -0.13 0.14 0.05 -0.04 2.34 2.36 1na0A1 LEU 38 H -0.06 0.31 -0.38 -0.55 8.37 7.69 1na0A1 LEU 38 HA 0.00 0.10 0.61 -0.75 4.35 4.31 1na0A1 LEU 38 HB2 0.05 0.10 0.18 -0.04 1.64 1.92 1na0A1 LEU 38 HB3 0.05 -0.14 0.08 -0.04 1.64 1.60 1na0A1 LEU 38 HG -0.02 0.12 -0.05 -0.04 1.64 1.64 1na0A1 LEU 38 HD13 0.22 -0.05 -0.13 -0.04 0.93 0.93 1na0A1 LEU 38 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.85 1na0A1 ASP 39 H -0.04 0.47 0.02 -0.55 8.40 8.30 1na0A1 ASP 39 HA 0.01 0.20 0.86 -0.75 4.63 4.94 1na0A1 ASP 39 HB2 0.01 0.03 -0.09 -0.04 2.71 2.62 1na0A1 ASP 39 HB3 -0.03 -0.00 0.12 -0.04 2.70 2.75 1na0A1 PRO 40 HA 0.02 0.09 0.61 -0.51 4.44 4.66 1na0A1 PRO 40 HB2 0.28 -0.02 0.06 -0.04 2.28 2.56 1na0A1 PRO 40 HB3 0.19 0.14 0.11 -0.04 2.02 2.42 1na0A1 PRO 40 HG2 0.10 -0.02 -0.04 -0.04 2.03 2.03 1na0A1 PRO 40 HG3 0.08 0.06 0.01 -0.04 2.03 2.15 1na0A1 PRO 40 HD2 0.04 0.06 0.10 -0.04 3.68 3.84 1na0A1 PRO 40 HD3 0.03 0.27 -0.24 -0.04 3.65 3.67 1na0A1 ASN 41 H 0.07 0.06 -0.47 -0.55 8.53 7.63 1na0A1 ASN 41 HA 0.18 0.25 0.80 -0.75 4.76 5.23 1na0A1 ASN 41 HB2 0.04 -0.02 0.01 -0.04 2.88 2.88 1na0A1 ASN 41 HB3 0.05 0.01 0.14 -0.04 2.79 2.95 1na0A1 ASN 41 HD21 0.05 0.04 -0.03 -0.04 7.03 7.05 1na0A1 ASN 41 HD22 0.04 -0.01 0.00 -0.04 7.74 7.73 1na0A1 ASN 42 H -0.00 0.36 -0.31 -0.55 8.53 8.02 1na0A1 ASN 42 HA -0.04 0.09 0.58 -0.75 4.76 4.63 1na0A1 ASN 42 HB2 -0.14 0.08 0.06 -0.04 2.88 2.84 1na0A1 ASN 42 HB3 -0.22 0.09 0.17 -0.04 2.79 2.78 1na0A1 ASN 42 HD21 -1.33 0.01 -0.03 -0.04 7.03 5.64 1na0A1 ASN 42 HD22 -0.36 0.09 -0.03 -0.04 7.74 7.40 1na0A1 ALA 43 H 0.05 0.34 0.21 -0.55 8.40 8.45 1na0A1 ALA 43 HA 0.31 0.13 0.32 -0.75 4.34 4.34 1na0A1 ALA 43 HB3 0.05 0.05 0.09 -0.04 1.41 1.56 1na0A1 GLU 44 H -0.02 0.11 -0.20 -0.55 8.60 7.94 1na0A1 GLU 44 HA 0.16 0.08 0.38 -0.75 4.29 4.16 1na0A1 GLU 44 HB2 -0.07 -0.00 0.05 -0.04 2.09 2.03 1na0A1 GLU 44 HB3 0.21 0.04 -0.01 -0.04 1.99 2.19 1na0A1 GLU 44 HG2 0.04 -0.02 0.01 -0.04 2.34 2.33 1na0A1 GLU 44 HG3 0.09 0.06 0.00 -0.04 2.34 2.46 1na0A1 ALA 45 H -0.18 0.15 -0.30 -0.55 8.40 7.52 1na0A1 ALA 45 HA -0.13 0.05 0.53 -0.75 4.34 4.04 1na0A1 ALA 45 HB3 -0.25 0.06 0.07 -0.04 1.41 1.26 1na0A1 TRP 46 H -0.00 0.44 -0.15 -0.55 7.97 7.71 1na0A1 TRP 46 HA -0.10 0.03 0.40 -0.75 4.62 4.21 1na0A1 TRP 46 HB2 0.01 0.10 0.10 -0.04 3.23 3.39 1na0A1 TRP 46 HB3 0.04 0.08 -0.00 -0.04 3.23 3.30 1na0A1 TRP 46 HD1 -0.03 -0.04 -0.32 -0.04 7.22 6.79 1na0A1 TRP 46 HE1 -0.01 0.56 0.01 -0.04 10.20 10.72 1na0A1 TRP 46 HE3 0.06 -0.08 0.03 -0.04 7.59 7.56 1na0A1 TRP 46 HZ2 0.00 0.06 0.02 -0.04 7.44 7.48 1na0A1 TRP 46 HZ3 0.12 -0.03 -0.05 -0.04 7.13 7.14 1na0A1 TRP 46 HH2 0.04 0.01 -0.04 -0.04 7.19 7.16 1na0A1 TYR 47 H 0.26 0.49 -0.19 -0.55 8.29 8.30 1na0A1 TYR 47 HA 0.21 0.04 0.38 -0.75 4.56 4.44 1na0A1 TYR 47 HB2 0.06 0.05 0.10 -0.04 3.06 3.23 1na0A1 TYR 47 HB3 0.02 0.06 0.17 -0.04 2.98 3.19 1na0A1 TYR 47 HD2 0.08 0.03 0.00 -0.04 7.15 7.22 1na0A1 TYR 47 HE2 -0.10 0.02 -0.09 -0.04 6.85 6.64 1na0A1 ASN 48 H -0.19 0.59 -0.13 -0.55 8.53 8.26 1na0A1 ASN 48 HA -0.60 0.00 0.37 -0.75 4.76 3.78 1na0A1 ASN 48 HB2 -0.63 0.12 0.12 -0.04 2.88 2.44 1na0A1 ASN 48 HB3 -0.71 -0.03 -0.01 -0.04 2.79 1.99 1na0A1 ASN 48 HD21 0.08 -0.03 -0.02 -0.04 7.03 7.01 1na0A1 ASN 48 HD22 0.05 0.02 -0.04 -0.04 7.74 7.73 1na0A1 LEU 49 H -0.46 0.60 -0.23 -0.55 8.37 7.74 1na0A1 LEU 49 HA -0.09 -0.00 0.53 -0.75 4.35 4.04 1na0A1 LEU 49 HB2 -0.30 0.07 0.07 -0.04 1.64 1.43 1na0A1 LEU 49 HB3 -0.15 0.14 0.10 -0.04 1.64 1.69 1na0A1 LEU 49 HG -0.15 -0.04 -0.26 -0.04 1.64 1.15 1na0A1 LEU 49 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 1na0A1 LEU 49 HD23 -0.66 0.00 -0.09 -0.04 0.89 0.10 1na0A1 GLY 50 H -0.03 0.62 -0.19 -0.55 8.43 8.29 1na0A1 GLY 50 HA2 -0.07 -0.02 0.56 -0.51 4.01 3.97 1na0A1 GLY 50 HA3 -0.50 0.11 0.30 -0.51 4.01 3.41 1na0A1 ASN 51 H -0.20 0.53 -0.14 -0.55 8.53 8.18 1na0A1 ASN 51 HA 0.11 0.00 0.29 -0.75 4.76 4.40 1na0A1 ASN 51 HB2 -0.36 0.12 0.11 -0.04 2.88 2.71 1na0A1 ASN 51 HB3 0.11 -0.02 -0.05 -0.04 2.79 2.79 1na0A1 ASN 51 HD21 -1.30 -0.07 -0.13 -0.04 7.03 5.50 1na0A1 ASN 51 HD22 -0.59 -0.02 -0.09 -0.04 7.74 7.00 1na0A1 ALA 52 H -0.07 0.48 -0.28 -0.55 8.40 7.98 1na0A1 ALA 52 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1na0A1 ALA 52 HB3 0.11 0.02 0.09 -0.04 1.41 1.59 1na0A1 TYR 53 H 0.05 0.63 -0.13 -0.55 8.29 8.28 1na0A1 TYR 53 HA -0.06 0.02 0.47 -0.75 4.56 4.23 1na0A1 TYR 53 HB2 -0.02 0.12 0.08 -0.04 3.06 3.19 1na0A1 TYR 53 HB3 -0.06 0.02 -0.00 -0.04 2.98 2.90 1na0A1 TYR 53 HD2 0.03 0.08 -0.04 -0.04 7.15 7.18 1na0A1 TYR 53 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 1na0A1 TYR 54 H 0.14 0.66 -0.18 -0.55 8.29 8.36 1na0A1 TYR 54 HA 0.03 -0.06 0.27 -0.75 4.56 4.05 1na0A1 TYR 54 HB2 0.10 0.03 0.05 -0.04 3.06 3.19 1na0A1 TYR 54 HB3 0.09 0.13 0.13 -0.04 2.98 3.28 1na0A1 TYR 54 HD2 0.21 0.02 -0.23 -0.04 7.15 7.10 1na0A1 TYR 54 HE2 0.09 -0.01 -0.18 -0.04 6.85 6.72 1na0A1 LYS 55 H 0.00 0.65 -0.11 -0.55 8.42 8.41 1na0A1 LYS 55 HA 0.05 0.03 0.44 -0.75 4.32 4.09 1na0A1 LYS 55 HB2 -1.05 0.07 0.11 -0.04 1.87 0.96 1na0A1 LYS 55 HB3 -0.41 -0.03 0.11 -0.04 1.79 1.42 1na0A1 LYS 55 HG2 0.02 0.18 0.08 -0.04 1.46 1.70 1na0A1 LYS 55 HG3 -0.15 -0.04 0.01 -0.04 1.46 1.24 1na0A1 LYS 55 HD2 0.21 -0.01 -0.04 -0.04 1.69 1.81 1na0A1 LYS 55 HD3 0.12 -0.04 -0.02 -0.04 1.68 1.69 1na0A1 LYS 55 HE2 0.11 0.02 0.05 -0.04 2.99 3.13 1na0A1 LYS 55 HE3 0.13 -0.02 0.01 -0.04 2.99 3.07 1na0A1 GLN 56 H -0.17 0.32 -0.46 -0.55 8.47 7.62 1na0A1 GLN 56 HA -0.03 0.10 0.71 -0.75 4.36 4.38 1na0A1 GLN 56 HB2 -0.06 0.09 0.16 -0.04 2.15 2.30 1na0A1 GLN 56 HB3 -0.04 -0.06 0.13 -0.04 2.02 2.00 1na0A1 GLN 56 HG2 0.07 -0.02 -0.00 -0.04 2.40 2.41 1na0A1 GLN 56 HG3 -0.10 0.23 -0.02 -0.04 2.39 2.46 1na0A1 GLN 56 HE21 -0.04 -0.03 -0.07 -0.04 6.97 6.79 1na0A1 GLN 56 HE22 0.06 -0.06 -0.05 -0.04 7.69 7.60 1na0A1 GLY 57 H -0.26 0.58 -0.34 -0.55 8.43 7.86 1na0A1 GLY 57 HA2 -0.83 0.04 0.33 -0.51 4.01 3.04 1na0A1 GLY 57 HA3 -0.32 0.08 0.64 -0.51 4.01 3.90 1na0A1 ASP 58 H -0.31 0.56 -0.19 -0.55 8.40 7.91 1na0A1 ASP 58 HA -0.27 0.15 0.78 -0.75 4.63 4.54 1na0A1 ASP 58 HB2 0.12 0.07 0.15 -0.04 2.71 3.01 1na0A1 ASP 58 HB3 -0.04 -0.16 0.10 -0.04 2.70 2.56 1na0A1 TYR 59 H -0.45 0.39 -0.07 -0.55 8.29 7.61 1na0A1 TYR 59 HA -0.10 0.04 0.29 -0.75 4.56 4.03 1na0A1 TYR 59 HB2 -0.10 0.04 0.01 -0.04 3.06 2.96 1na0A1 TYR 59 HB3 -0.10 0.06 0.04 -0.04 2.98 2.95 1na0A1 TYR 59 HD2 -0.27 -0.03 -0.04 -0.04 7.15 6.77 1na0A1 TYR 59 HE2 -0.67 0.05 0.02 -0.04 6.85 6.22 1na0A1 ASP 60 H -0.06 0.15 -0.09 -0.55 8.40 7.85 1na0A1 ASP 60 HA -0.12 0.12 0.52 -0.75 4.63 4.39 1na0A1 ASP 60 HB2 -0.12 0.03 -0.00 -0.04 2.71 2.58 1na0A1 ASP 60 HB3 -0.07 0.06 0.07 -0.04 2.70 2.72 1na0A1 GLU 61 H -0.22 0.13 -0.28 -0.55 8.60 7.69 1na0A1 GLU 61 HA -0.47 0.08 0.44 -0.75 4.29 3.59 1na0A1 GLU 61 HB2 -0.64 0.11 0.03 -0.04 2.09 1.55 1na0A1 GLU 61 HB3 -1.01 0.00 -0.05 -0.04 1.99 0.89 1na0A1 GLU 61 HG2 -0.30 -0.07 -0.00 -0.04 2.34 1.93 1na0A1 GLU 61 HG3 -0.59 0.04 -0.00 -0.04 2.34 1.75 1na0A1 ALA 62 H -0.14 0.49 -0.14 -0.55 8.40 8.06 1na0A1 ALA 62 HA -0.22 0.01 0.50 -0.75 4.34 3.89 1na0A1 ALA 62 HB3 -0.02 0.03 0.00 -0.04 1.41 1.39 1na0A1 ILE 63 H -0.14 0.58 -0.21 -0.55 8.25 7.93 1na0A1 ILE 63 HA -0.02 -0.02 0.48 -0.75 4.18 3.87 1na0A1 ILE 63 HB -0.22 0.15 0.16 -0.04 1.89 1.94 1na0A1 ILE 63 HG12 -0.44 -0.04 0.01 -0.04 1.49 0.98 1na0A1 ILE 63 HG13 -0.16 0.09 0.05 -0.04 1.21 1.14 1na0A1 ILE 63 HG23 -0.20 -0.01 -0.13 -0.04 0.93 0.55 1na0A1 ILE 63 HD13 -0.70 -0.02 -0.17 -0.04 0.88 -0.05 1na0A1 GLU 64 H -0.33 0.44 -0.23 -0.55 8.60 7.94 1na0A1 GLU 64 HA -0.24 0.02 0.32 -0.75 4.29 3.64 1na0A1 GLU 64 HB2 -0.36 0.02 0.11 -0.04 2.09 1.82 1na0A1 GLU 64 HB3 -0.84 0.12 0.17 -0.04 1.99 1.40 1na0A1 GLU 64 HG2 -0.58 -0.01 -0.24 -0.04 2.34 1.48 1na0A1 GLU 64 HG3 -0.28 -0.03 0.02 -0.04 2.34 2.01 1na0A1 TYR 65 H -0.36 0.48 -0.16 -0.55 8.29 7.69 1na0A1 TYR 65 HA 0.02 0.03 0.45 -0.75 4.56 4.31 1na0A1 TYR 65 HB2 -0.08 0.02 0.12 -0.04 3.06 3.09 1na0A1 TYR 65 HB3 0.21 0.07 0.10 -0.04 2.98 3.32 1na0A1 TYR 65 HD2 0.11 0.00 -0.14 -0.04 7.15 7.08 1na0A1 TYR 65 HE2 -0.12 -0.02 -0.07 -0.04 6.85 6.61 1na0A1 TYR 66 H -0.12 0.75 0.01 -0.55 8.29 8.37 1na0A1 TYR 66 HA 0.04 -0.02 0.53 -0.75 4.56 4.37 1na0A1 TYR 66 HB2 -0.08 0.10 0.12 -0.04 3.06 3.15 1na0A1 TYR 66 HB3 -0.12 -0.04 -0.07 -0.04 2.98 2.72 1na0A1 TYR 66 HD2 0.08 -0.03 -0.10 -0.04 7.15 7.06 1na0A1 TYR 66 HE2 -0.06 0.07 -0.15 -0.04 6.85 6.67 1na0A1 GLN 67 H -0.05 0.70 -0.19 -0.55 8.47 8.38 1na0A1 GLN 67 HA -0.20 0.00 0.48 -0.75 4.36 3.88 1na0A1 GLN 67 HB2 -0.13 0.18 0.15 -0.04 2.15 2.30 1na0A1 GLN 67 HB3 -0.12 -0.05 0.00 -0.04 2.02 1.82 1na0A1 GLN 67 HG2 -0.09 -0.06 0.01 -0.04 2.40 2.22 1na0A1 GLN 67 HG3 -0.06 0.09 0.06 -0.04 2.39 2.44 1na0A1 GLN 67 HE21 0.12 -0.02 -0.05 -0.04 6.97 6.98 1na0A1 GLN 67 HE22 0.17 -0.03 -0.04 -0.04 7.69 7.75 1na0A1 LYS 68 H -0.20 0.37 -0.26 -0.55 8.42 7.78 1na0A1 LYS 68 HA -0.39 0.04 0.34 -0.75 4.32 3.55 1na0A1 LYS 68 HB2 -0.76 0.06 0.13 -0.04 1.87 1.26 1na0A1 LYS 68 HB3 -1.54 -0.01 0.02 -0.04 1.79 0.21 1na0A1 LYS 68 HG2 -0.43 -0.05 0.02 -0.04 1.46 0.96 1na0A1 LYS 68 HG3 -0.38 0.24 0.09 -0.04 1.46 1.37 1na0A1 LYS 68 HD2 -2.08 -0.01 -0.01 -0.04 1.69 -0.45 1na0A1 LYS 68 HD3 -0.61 -0.01 -0.01 -0.04 1.68 1.01 1na0A1 LYS 68 HE2 -0.21 0.01 -0.04 -0.04 2.99 2.72 1na0A1 LYS 68 HE3 0.05 -0.03 -0.09 -0.04 2.99 2.88 1na0A1 ALA 69 H -0.05 0.58 -0.14 -0.55 8.40 8.25 1na0A1 ALA 69 HA 0.03 -0.02 0.49 -0.75 4.34 4.09 1na0A1 ALA 69 HB3 0.15 -0.01 0.06 -0.04 1.41 1.56 1na0A1 LEU 70 H -0.22 0.51 -0.36 -0.55 8.37 7.76 1na0A1 LEU 70 HA -0.31 0.09 0.15 -0.75 4.35 3.52 1na0A1 LEU 70 HB2 -0.49 0.13 0.08 -0.04 1.64 1.32 1na0A1 LEU 70 HB3 -0.79 -0.03 -0.04 -0.04 1.64 0.74 1na0A1 LEU 70 HG -0.51 -0.00 -0.07 -0.04 1.64 1.01 1na0A1 LEU 70 HD13 -1.18 -0.01 -0.24 -0.04 0.93 -0.55 1na0A1 LEU 70 HD23 -1.30 -0.00 -0.05 -0.04 0.89 -0.50 1na0A1 GLU 71 H -0.19 0.41 -0.25 -0.55 8.60 8.02 1na0A1 GLU 71 HA -0.06 0.02 0.43 -0.75 4.29 3.93 1na0A1 GLU 71 HB2 -0.18 0.14 0.16 -0.04 2.09 2.17 1na0A1 GLU 71 HB3 -0.09 -0.05 0.02 -0.04 1.99 1.83 1na0A1 GLU 71 HG2 -0.06 -0.06 0.02 -0.04 2.34 2.20 1na0A1 GLU 71 HG3 -0.12 0.15 0.04 -0.04 2.34 2.36 1na0A1 LEU 72 H -0.10 0.31 -0.33 -0.55 8.37 7.70 1na0A1 LEU 72 HA -0.02 0.08 0.53 -0.75 4.35 4.18 1na0A1 LEU 72 HB2 0.01 0.02 0.14 -0.04 1.64 1.78 1na0A1 LEU 72 HB3 0.03 -0.07 0.08 -0.04 1.64 1.64 1na0A1 LEU 72 HG -0.10 0.07 0.00 -0.04 1.64 1.57 1na0A1 LEU 72 HD13 0.13 -0.01 -0.14 -0.04 0.93 0.88 1na0A1 LEU 72 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1na0A1 ASP 73 H -0.07 0.42 -0.16 -0.55 8.40 8.04 1na0A1 ASP 73 HA -0.00 0.17 0.85 -0.75 4.63 4.90 1na0A1 ASP 73 HB2 -0.01 -0.00 -0.09 -0.04 2.71 2.56 1na0A1 ASP 73 HB3 -0.06 0.06 0.16 -0.04 2.70 2.82 1na0A1 PRO 74 HA 0.02 0.05 0.48 -0.51 4.44 4.49 1na0A1 PRO 74 HB2 0.29 -0.04 0.09 -0.04 2.28 2.58 1na0A1 PRO 74 HB3 0.17 0.15 0.11 -0.04 2.02 2.41 1na0A1 PRO 74 HG2 0.10 -0.03 -0.05 -0.04 2.03 2.00 1na0A1 PRO 74 HG3 0.08 0.06 0.02 -0.04 2.03 2.15 1na0A1 PRO 74 HD2 0.03 0.04 0.08 -0.04 3.68 3.79 1na0A1 PRO 74 HD3 0.02 0.30 -0.23 -0.04 3.65 3.70 1na0A1 ASN 75 H 0.06 0.06 -0.60 -0.55 8.53 7.51 1na0A1 ASN 75 HA 0.16 0.21 0.74 -0.75 4.76 5.12 1na0A1 ASN 75 HB2 0.04 -0.01 0.02 -0.04 2.88 2.88 1na0A1 ASN 75 HB3 0.05 -0.02 0.13 -0.04 2.79 2.90 1na0A1 ASN 75 HD21 0.04 0.03 -0.02 -0.04 7.03 7.04 1na0A1 ASN 75 HD22 0.04 -0.01 -0.00 -0.04 7.74 7.72 1na0A1 ASN 76 H -0.02 0.43 -0.25 -0.55 8.53 8.15 1na0A1 ASN 76 HA -0.05 0.06 0.46 -0.75 4.76 4.48 1na0A1 ASN 76 HB2 -0.17 0.10 0.08 -0.04 2.88 2.85 1na0A1 ASN 76 HB3 -0.30 0.07 0.17 -0.04 2.79 2.69 1na0A1 ASN 76 HD21 -1.26 -0.01 -0.03 -0.04 7.03 5.69 1na0A1 ASN 76 HD22 -0.45 0.10 -0.02 -0.04 7.74 7.33 1na0A1 ALA 77 H 0.06 0.37 0.26 -0.55 8.40 8.55 1na0A1 ALA 77 HA 0.32 0.12 0.30 -0.75 4.34 4.33 1na0A1 ALA 77 HB3 0.08 0.04 0.07 -0.04 1.41 1.56 1na0A1 GLU 78 H 0.00 0.12 -0.10 -0.55 8.60 8.07 1na0A1 GLU 78 HA 0.17 0.08 0.51 -0.75 4.29 4.30 1na0A1 GLU 78 HB2 -0.03 -0.01 0.01 -0.04 2.09 2.02 1na0A1 GLU 78 HB3 0.19 0.03 -0.05 -0.04 1.99 2.12 1na0A1 GLU 78 HG2 0.05 -0.02 0.03 -0.04 2.34 2.36 1na0A1 GLU 78 HG3 0.09 0.06 0.01 -0.04 2.34 2.45 1na0A1 ALA 79 H -0.28 0.12 -0.30 -0.55 8.40 7.40 1na0A1 ALA 79 HA -0.20 0.03 0.55 -0.75 4.34 3.96 1na0A1 ALA 79 HB3 -0.50 0.06 0.05 -0.04 1.41 0.99 1na0A1 TRP 80 H 0.00 0.47 -0.14 -0.55 7.97 7.76 1na0A1 TRP 80 HA -0.08 0.04 0.45 -0.75 4.62 4.28 1na0A1 TRP 80 HB2 0.05 0.10 0.13 -0.04 3.23 3.48 1na0A1 TRP 80 HB3 0.10 0.07 0.06 -0.04 3.23 3.42 1na0A1 TRP 80 HD1 -0.00 -0.04 -0.32 -0.04 7.22 6.82 1na0A1 TRP 80 HE1 -0.01 0.46 -0.01 -0.04 10.20 10.60 1na0A1 TRP 80 HE3 -0.02 -0.08 0.04 -0.04 7.59 7.50 1na0A1 TRP 80 HZ2 0.01 0.06 0.01 -0.04 7.44 7.48 1na0A1 TRP 80 HZ3 0.00 -0.03 -0.04 -0.04 7.13 7.02 1na0A1 TRP 80 HH2 0.04 0.01 -0.04 -0.04 7.19 7.15 1na0A1 TYR 81 H 0.33 0.41 -0.20 -0.55 8.29 8.27 1na0A1 TYR 81 HA 0.32 0.04 0.29 -0.75 4.56 4.46 1na0A1 TYR 81 HB2 0.15 0.00 0.11 -0.04 3.06 3.28 1na0A1 TYR 81 HB3 0.09 0.10 0.22 -0.04 2.98 3.34 1na0A1 TYR 81 HD2 0.12 0.03 0.00 -0.04 7.15 7.26 1na0A1 TYR 81 HE2 -0.03 0.04 -0.17 -0.04 6.85 6.64 1na0A1 ASN 82 H -0.08 0.61 -0.06 -0.55 8.53 8.44 1na0A1 ASN 82 HA -0.47 0.01 0.48 -0.75 4.76 4.03 1na0A1 ASN 82 HB2 -0.66 0.06 0.09 -0.04 2.88 2.33 1na0A1 ASN 82 HB3 -0.44 -0.04 -0.01 -0.04 2.79 2.26 1na0A1 ASN 82 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.91 1na0A1 ASN 82 HD22 -0.51 -0.03 -0.06 -0.04 7.74 7.10 1na0A1 LEU 83 H -0.29 0.65 -0.24 -0.55 8.37 7.94 1na0A1 LEU 83 HA 0.11 -0.02 0.47 -0.75 4.35 4.16 1na0A1 LEU 83 HB2 -0.22 0.05 0.06 -0.04 1.64 1.49 1na0A1 LEU 83 HB3 -0.08 0.16 0.14 -0.04 1.64 1.81 1na0A1 LEU 83 HG -0.08 -0.04 -0.18 -0.04 1.64 1.30 1na0A1 LEU 83 HD13 0.03 -0.03 0.01 -0.04 0.93 0.91 1na0A1 LEU 83 HD23 -0.70 0.01 -0.07 -0.04 0.89 0.08 1na0A1 GLY 84 H 0.09 0.64 -0.15 -0.55 8.43 8.46 1na0A1 GLY 84 HA2 0.07 -0.04 0.37 -0.51 4.01 3.91 1na0A1 GLY 84 HA3 -0.40 0.10 0.32 -0.51 4.01 3.52 1na0A1 ASN 85 H -0.02 0.48 -0.24 -0.55 8.53 8.20 1na0A1 ASN 85 HA 0.22 -0.01 0.31 -0.75 4.76 4.52 1na0A1 ASN 85 HB2 -0.12 0.13 0.15 -0.04 2.88 3.00 1na0A1 ASN 85 HB3 0.16 -0.03 -0.04 -0.04 2.79 2.83 1na0A1 ASN 85 HD21 -0.95 -0.07 -0.11 -0.04 7.03 5.87 1na0A1 ASN 85 HD22 -0.54 -0.01 -0.05 -0.04 7.74 7.10 1na0A1 ALA 86 H 0.19 0.61 -0.13 -0.55 8.40 8.52 1na0A1 ALA 86 HA 0.07 -0.00 0.49 -0.75 4.34 4.15 1na0A1 ALA 86 HB3 0.22 0.03 0.10 -0.04 1.41 1.72 1na0A1 TYR 87 H 0.17 0.63 -0.16 -0.55 8.29 8.37 1na0A1 TYR 87 HA 0.00 0.01 0.46 -0.75 4.56 4.27 1na0A1 TYR 87 HB2 0.07 0.12 0.05 -0.04 3.06 3.26 1na0A1 TYR 87 HB3 -0.00 0.04 0.01 -0.04 2.98 2.99 1na0A1 TYR 87 HD2 0.11 0.04 -0.09 -0.04 7.15 7.17 1na0A1 TYR 87 HE2 0.03 0.00 -0.05 -0.04 6.85 6.79 1na0A1 TYR 88 H 0.23 0.69 -0.11 -0.55 8.29 8.56 1na0A1 TYR 88 HA 0.01 -0.06 0.29 -0.75 4.56 4.04 1na0A1 TYR 88 HB2 0.22 0.00 0.08 -0.04 3.06 3.32 1na0A1 TYR 88 HB3 0.14 0.16 0.18 -0.04 2.98 3.42 1na0A1 TYR 88 HD2 0.25 0.02 -0.23 -0.04 7.15 7.14 1na0A1 TYR 88 HE2 0.13 -0.00 -0.09 -0.04 6.85 6.85 1na0A1 LYS 89 H 0.04 0.56 -0.23 -0.55 8.42 8.23 1na0A1 LYS 89 HA 0.00 0.02 0.30 -0.75 4.32 3.89 1na0A1 LYS 89 HB2 -0.75 0.12 0.13 -0.04 1.87 1.32 1na0A1 LYS 89 HB3 -0.87 -0.05 0.05 -0.04 1.79 0.88 1na0A1 LYS 89 HG2 -0.13 0.16 0.06 -0.04 1.46 1.50 1na0A1 LYS 89 HG3 -1.10 -0.07 -0.01 -0.04 1.46 0.24 1na0A1 LYS 89 HD2 -0.31 -0.00 0.03 -0.04 1.69 1.37 1na0A1 LYS 89 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1na0A1 LYS 89 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.94 1na0A1 LYS 89 HE3 -0.13 -0.00 -0.02 -0.04 2.99 2.80 1na0A1 GLN 90 H -0.11 0.30 -0.37 -0.55 8.47 7.74 1na0A1 GLN 90 HA -0.06 0.11 0.70 -0.75 4.36 4.37 1na0A1 GLN 90 HB2 -0.03 0.03 0.11 -0.04 2.15 2.22 1na0A1 GLN 90 HB3 -0.04 -0.05 0.15 -0.04 2.02 2.05 1na0A1 GLN 90 HG2 0.00 -0.05 -0.01 -0.04 2.40 2.31 1na0A1 GLN 90 HG3 -0.06 0.20 0.02 -0.04 2.39 2.51 1na0A1 GLN 90 HE21 -0.09 -0.02 -0.07 -0.04 6.97 6.75 1na0A1 GLN 90 HE22 -0.02 -0.12 -0.17 -0.04 7.69 7.34 1na0A1 GLY 91 H -0.33 0.57 -0.36 -0.55 8.43 7.77 1na0A1 GLY 91 HA2 -0.91 0.04 0.29 -0.51 4.01 2.92 1na0A1 GLY 91 HA3 -0.29 0.10 0.67 -0.51 4.01 3.98 1na0A1 ASP 92 H -0.26 0.56 -0.19 -0.55 8.40 7.95 1na0A1 ASP 92 HA -0.16 0.13 0.63 -0.75 4.63 4.47 1na0A1 ASP 92 HB2 0.18 0.05 0.15 -0.04 2.71 3.05 1na0A1 ASP 92 HB3 -0.01 -0.17 0.11 -0.04 2.70 2.59 1na0A1 TYR 93 H -0.26 0.44 0.01 -0.55 8.29 7.92 1na0A1 TYR 93 HA 0.00 0.05 0.29 -0.75 4.56 4.14 1na0A1 TYR 93 HB2 -0.03 0.04 0.05 -0.04 3.06 3.08 1na0A1 TYR 93 HB3 0.01 0.04 0.03 -0.04 2.98 3.01 1na0A1 TYR 93 HD2 -0.11 -0.03 -0.02 -0.04 7.15 6.94 1na0A1 TYR 93 HE2 -0.76 0.03 0.01 -0.04 6.85 6.09 1na0A1 ASP 94 H 0.01 0.14 -0.12 -0.55 8.40 7.88 1na0A1 ASP 94 HA -0.01 0.12 0.39 -0.75 4.63 4.37 1na0A1 ASP 94 HB2 -0.06 -0.05 0.07 -0.04 2.71 2.62 1na0A1 ASP 94 HB3 -0.08 0.04 -0.04 -0.04 2.70 2.58 1na0A1 GLU 95 H -0.16 0.10 -0.25 -0.55 8.60 7.75 1na0A1 GLU 95 HA -0.47 0.06 0.41 -0.75 4.29 3.54 1na0A1 GLU 95 HB2 -0.43 0.11 0.07 -0.04 2.09 1.81 1na0A1 GLU 95 HB3 -1.03 0.01 -0.05 -0.04 1.99 0.88 1na0A1 GLU 95 HG2 -0.60 0.04 -0.01 -0.04 2.34 1.73 1na0A1 GLU 95 HG3 -0.37 0.02 -0.01 -0.04 2.34 1.94 1na0A1 ALA 96 H -0.06 0.50 -0.16 -0.55 8.40 8.14 1na0A1 ALA 96 HA -0.13 -0.03 0.45 -0.75 4.34 3.88 1na0A1 ALA 96 HB3 0.09 0.02 0.04 -0.04 1.41 1.52 1na0A1 ILE 97 H 0.01 0.66 -0.17 -0.55 8.25 8.21 1na0A1 ILE 97 HA 0.19 -0.03 0.36 -0.75 4.18 3.95 1na0A1 ILE 97 HB 0.00 0.14 0.18 -0.04 1.89 2.16 1na0A1 ILE 97 HG12 0.14 0.00 0.04 -0.04 1.49 1.63 1na0A1 ILE 97 HG13 0.18 -0.02 0.05 -0.04 1.21 1.38 1na0A1 ILE 97 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1na0A1 ILE 97 HD13 0.07 -0.02 -0.25 -0.04 0.88 0.64 1na0A1 GLU 98 H -0.22 0.49 -0.17 -0.55 8.60 8.14 1na0A1 GLU 98 HA -0.15 0.01 0.32 -0.75 4.29 3.70 1na0A1 GLU 98 HB2 -0.32 0.05 0.13 -0.04 2.09 1.92 1na0A1 GLU 98 HB3 -0.79 0.10 0.16 -0.04 1.99 1.42 1na0A1 GLU 98 HG2 -0.37 -0.02 -0.14 -0.04 2.34 1.77 1na0A1 GLU 98 HG3 -0.21 -0.03 0.05 -0.04 2.34 2.11 1na0A1 TYR 99 H -0.28 0.56 -0.13 -0.55 8.29 7.89 1na0A1 TYR 99 HA 0.03 0.01 0.38 -0.75 4.56 4.23 1na0A1 TYR 99 HB2 -0.02 0.04 0.12 -0.04 3.06 3.16 1na0A1 TYR 99 HB3 0.27 0.07 0.11 -0.04 2.98 3.38 1na0A1 TYR 99 HD2 0.14 -0.02 -0.17 -0.04 7.15 7.06 1na0A1 TYR 99 HE2 -0.12 -0.02 -0.07 -0.04 6.85 6.61 1na0A1 TYR 100 H 0.02 0.71 -0.04 -0.55 8.29 8.43 1na0A1 TYR 100 HA 0.19 -0.05 0.47 -0.75 4.56 4.42 1na0A1 TYR 100 HB2 0.09 0.13 0.11 -0.04 3.06 3.35 1na0A1 TYR 100 HB3 0.10 -0.03 -0.03 -0.04 2.98 2.97 1na0A1 TYR 100 HD2 0.22 -0.04 -0.10 -0.04 7.15 7.18 1na0A1 TYR 100 HE2 0.14 0.07 -0.16 -0.04 6.85 6.86 1na0A1 GLN 101 H 0.09 0.61 -0.18 -0.55 8.47 8.45 1na0A1 GLN 101 HA 0.03 0.00 0.43 -0.75 4.36 4.07 1na0A1 GLN 101 HB2 -0.05 0.17 0.16 -0.04 2.15 2.39 1na0A1 GLN 101 HB3 -0.04 -0.05 0.00 -0.04 2.02 1.89 1na0A1 GLN 101 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 1na0A1 GLN 101 HG3 0.05 0.04 0.04 -0.04 2.39 2.47 1na0A1 GLN 101 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1na0A1 GLN 101 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.60 1na0A1 LYS 102 H -0.08 0.48 -0.15 -0.55 8.42 8.11 1na0A1 LYS 102 HA -0.27 0.03 0.44 -0.75 4.32 3.77 1na0A1 LYS 102 HB2 -0.47 0.07 0.12 -0.04 1.87 1.54 1na0A1 LYS 102 HB3 -0.56 0.06 0.14 -0.04 1.79 1.39 1na0A1 LYS 102 HG2 -2.23 -0.01 -0.00 -0.04 1.46 -0.82 1na0A1 LYS 102 HG3 -1.64 -0.02 -0.11 -0.04 1.46 -0.35 1na0A1 LYS 102 HD2 -0.39 -0.04 0.09 -0.04 1.69 1.31 1na0A1 LYS 102 HD3 -0.44 0.00 0.02 -0.04 1.68 1.22 1na0A1 LYS 102 HE2 -0.31 0.02 0.00 -0.04 2.99 2.65 1na0A1 LYS 102 HE3 -0.22 -0.01 -0.00 -0.04 2.99 2.71 1na0A1 ALA 103 H 0.08 0.59 -0.14 -0.55 8.40 8.39 1na0A1 ALA 103 HA 0.14 -0.02 0.46 -0.75 4.34 4.16 1na0A1 ALA 103 HB3 0.26 -0.00 0.10 -0.04 1.41 1.73 1na0A1 LEU 104 H 0.03 0.48 -0.33 -0.55 8.37 8.01 1na0A1 LEU 104 HA -0.00 0.16 0.08 -0.75 4.35 3.84 1na0A1 LEU 104 HB2 0.01 0.12 0.08 -0.04 1.64 1.81 1na0A1 LEU 104 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 1na0A1 LEU 104 HG 0.03 -0.04 -0.02 -0.04 1.64 1.57 1na0A1 LEU 104 HD13 0.01 -0.02 -0.22 -0.04 0.93 0.66 1na0A1 LEU 104 HD23 -0.04 0.03 0.01 -0.04 0.89 0.85 1na0A1 GLU 105 H -0.05 0.41 -0.25 -0.55 8.60 8.16 1na0A1 GLU 105 HA -0.03 0.01 0.50 -0.75 4.29 4.01 1na0A1 GLU 105 HB2 -0.12 0.19 0.18 -0.04 2.09 2.30 1na0A1 GLU 105 HB3 -0.07 -0.05 -0.02 -0.04 1.99 1.81 1na0A1 GLU 105 HG2 -0.05 -0.06 0.03 -0.04 2.34 2.22 1na0A1 GLU 105 HG3 -0.07 0.15 0.04 -0.04 2.34 2.42 1na0A1 LEU 106 H -0.03 0.34 -0.23 -0.55 8.37 7.91 1na0A1 LEU 106 HA 0.00 0.08 0.61 -0.75 4.35 4.28 1na0A1 LEU 106 HB2 0.06 0.04 0.15 -0.04 1.64 1.85 1na0A1 LEU 106 HB3 0.06 -0.07 0.07 -0.04 1.64 1.65 1na0A1 LEU 106 HG -0.04 0.04 -0.00 -0.04 1.64 1.60 1na0A1 LEU 106 HD13 0.20 0.02 -0.13 -0.04 0.93 0.98 1na0A1 LEU 106 HD23 0.03 -0.00 0.02 -0.04 0.89 0.91 1na0A1 ASP 107 H 0.01 0.60 -0.03 -0.55 8.40 8.43 1na0A1 ASP 107 HA -0.00 0.17 0.82 -0.75 4.63 4.87 1na0A1 ASP 107 HB2 0.02 -0.03 -0.03 -0.04 2.71 2.63 1na0A1 ASP 107 HB3 0.00 0.03 0.16 -0.04 2.70 2.86 1na0A1 PRO 108 HA -0.02 0.13 0.51 -0.51 4.44 4.55 1na0A1 PRO 108 HB2 -0.01 -0.05 -0.06 -0.04 2.28 2.11 1na0A1 PRO 108 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1na0A1 PRO 108 HG2 -0.01 -0.03 0.04 -0.04 2.03 1.98 1na0A1 PRO 108 HG3 -0.01 0.18 0.05 -0.04 2.03 2.21 1na0A1 PRO 108 HD2 -0.01 0.01 0.10 -0.04 3.68 3.74 1na0A1 PRO 108 HD3 -0.01 0.28 -0.38 -0.04 3.65 3.50 1na0A1 ASN 109 H -0.02 0.06 -0.54 -0.55 8.53 7.48 1na0A1 ASN 109 HA -0.03 0.23 0.69 -0.75 4.76 4.89 1na0A1 ASN 109 HB2 -0.02 -0.01 0.01 -0.04 2.88 2.82 1na0A1 ASN 109 HB3 -0.02 -0.02 0.15 -0.04 2.79 2.85 1na0A1 ASN 109 HD21 -0.01 0.03 -0.02 -0.04 7.03 7.00 1na0A1 ASN 109 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 1na0A1 ASN 110 H -0.06 0.47 -0.34 -0.55 8.53 8.05 1na0A1 ASN 110 HA -0.12 0.05 0.58 -0.75 4.76 4.52 1na0A1 ASN 110 HB2 -0.12 0.06 0.06 -0.04 2.88 2.85 1na0A1 ASN 110 HB3 -0.12 0.12 0.16 -0.04 2.79 2.90 1na0A1 ASN 110 HD21 -1.27 0.00 -0.02 -0.04 7.03 5.70 1na0A1 ASN 110 HD22 -0.27 0.10 -0.01 -0.04 7.74 7.52 1na0A1 ALA 111 H -0.08 0.35 0.24 -0.55 8.40 8.36 1na0A1 ALA 111 HA -0.06 0.12 0.36 -0.75 4.34 4.00 1na0A1 ALA 111 HB3 -0.05 0.03 0.08 -0.04 1.41 1.44 1na0A1 GLU 112 H -0.14 0.12 -0.09 -0.55 8.60 7.94 1na0A1 GLU 112 HA -0.06 0.11 0.49 -0.75 4.29 4.08 1na0A1 GLU 112 HB2 -0.22 -0.03 -0.00 -0.04 2.09 1.80 1na0A1 GLU 112 HB3 0.06 0.05 -0.05 -0.04 1.99 2.01 1na0A1 GLU 112 HG2 -0.01 0.04 0.01 -0.04 2.34 2.35 1na0A1 GLU 112 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.26 1na0A1 ALA 113 H -0.30 0.11 -0.36 -0.55 8.40 7.31 1na0A1 ALA 113 HA -0.20 0.05 0.54 -0.75 4.34 3.96 1na0A1 ALA 113 HB3 -0.09 0.06 0.09 -0.04 1.41 1.43 1na0A1 LYS 114 H -0.11 0.38 -0.20 -0.55 8.42 7.94 1na0A1 LYS 114 HA -0.06 0.05 0.23 -0.75 4.32 3.78 1na0A1 LYS 114 HB2 -0.06 0.11 0.13 -0.04 1.87 2.02 1na0A1 LYS 114 HB3 -0.04 -0.02 -0.03 -0.04 1.79 1.65 1na0A1 LYS 114 HG2 -0.03 -0.01 -0.00 -0.04 1.46 1.37 1na0A1 LYS 114 HG3 -0.06 0.16 0.01 -0.04 1.46 1.53 1na0A1 LYS 114 HD2 -0.03 0.12 -0.05 -0.04 1.69 1.68 1na0A1 LYS 114 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.52 1na0A1 LYS 114 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1na0A1 LYS 114 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1na0A1 GLN 115 H -0.09 0.48 -0.13 -0.55 8.47 8.18 1na0A1 GLN 115 HA -0.04 0.05 0.53 -0.75 4.36 4.14 1na0A1 GLN 115 HB2 -0.05 0.05 0.12 -0.04 2.15 2.23 1na0A1 GLN 115 HB3 -0.07 0.05 0.17 -0.04 2.02 2.13 1na0A1 GLN 115 HG2 -0.04 -0.01 -0.18 -0.04 2.40 2.13 1na0A1 GLN 115 HG3 -0.02 -0.01 0.02 -0.04 2.39 2.34 1na0A1 GLN 115 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.89 1na0A1 GLN 115 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.63 1na0A1 ASN 116 H -0.20 0.61 -0.10 -0.55 8.53 8.29 1na0A1 ASN 116 HA -0.11 0.02 0.41 -0.75 4.76 4.33 1na0A1 ASN 116 HB2 -0.74 0.07 0.10 -0.04 2.88 2.26 1na0A1 ASN 116 HB3 -0.23 -0.04 0.01 -0.04 2.79 2.49 1na0A1 ASN 116 HD21 0.02 -0.05 -0.04 -0.04 7.03 6.92 1na0A1 ASN 116 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.62 1na0A1 LEU 117 H -0.28 0.61 -0.23 -0.55 8.37 7.91 1na0A1 LEU 117 HA 0.29 -0.03 0.39 -0.75 4.35 4.25 1na0A1 LEU 117 HB2 0.05 -0.01 0.04 -0.04 1.64 1.68 1na0A1 LEU 117 HB3 -0.03 0.16 0.13 -0.04 1.64 1.87 1na0A1 LEU 117 HG 0.05 0.01 -0.26 -0.04 1.64 1.39 1na0A1 LEU 117 HD13 0.15 -0.02 0.04 -0.04 0.93 1.06 1na0A1 LEU 117 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.79 1na0A1 GLY 118 H -0.02 0.51 -0.18 -0.55 8.43 8.20 1na0A1 GLY 118 HA2 0.02 0.01 0.40 -0.51 4.01 3.93 1na0A1 GLY 118 HA3 0.00 0.07 0.30 -0.51 4.01 3.88 1na0A1 ASN 119 H 0.02 0.53 -0.14 -0.55 8.53 8.40 1na0A1 ASN 119 HA 0.03 0.03 0.47 -0.75 4.76 4.53 1na0A1 ASN 119 HB2 0.04 0.03 0.10 -0.04 2.88 3.01 1na0A1 ASN 119 HB3 0.12 0.04 0.11 -0.04 2.79 3.03 1na0A1 ASN 119 HD21 0.05 0.00 -0.00 -0.04 7.03 7.04 1na0A1 ASN 119 HD22 0.03 -0.00 0.02 -0.04 7.74 7.75 1na0A1 ALA 120 H 0.20 0.74 -0.11 -0.55 8.40 8.68 1na0A1 ALA 120 HA -0.04 -0.02 0.42 -0.75 4.34 3.94 1na0A1 ALA 120 HB3 0.39 0.01 0.11 -0.04 1.41 1.88 1na0A1 LYS 121 H 0.07 0.60 -0.16 -0.55 8.42 8.37 1na0A1 LYS 121 HA 0.02 -0.04 0.40 -0.75 4.32 3.94 1na0A1 LYS 121 HB2 0.02 0.16 0.15 -0.04 1.87 2.16 1na0A1 LYS 121 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 1na0A1 LYS 121 HG2 0.03 -0.07 0.03 -0.04 1.46 1.41 1na0A1 LYS 121 HG3 0.06 0.17 0.09 -0.04 1.46 1.74 1na0A1 LYS 121 HD2 0.03 -0.01 -0.10 -0.04 1.69 1.57 1na0A1 LYS 121 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1na0A1 LYS 121 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1na0A1 LYS 121 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 1na0A1 GLN 122 H -0.01 0.40 -0.27 -0.55 8.47 8.04 1na0A1 GLN 122 HA -0.03 -0.01 0.46 -0.75 4.36 4.02 1na0A1 GLN 122 HB2 -0.03 0.22 0.19 -0.04 2.15 2.49 1na0A1 GLN 122 HB3 -0.03 -0.05 -0.07 -0.04 2.02 1.82 1na0A1 GLN 122 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.32 1na0A1 GLN 122 HG3 -0.00 0.14 0.06 -0.04 2.39 2.54 1na0A1 GLN 122 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 1na0A1 GLN 122 HE22 0.00 0.06 0.04 -0.04 7.69 7.75 1na0A1 LYS 123 H -0.17 0.44 -0.09 -0.55 8.42 8.05 1na0A1 LYS 123 HA -0.19 -0.01 0.32 -0.75 4.32 3.69 1na0A1 LYS 123 HB2 -0.99 0.07 0.18 -0.04 1.87 1.08 1na0A1 LYS 123 HB3 -0.96 -0.05 0.02 -0.04 1.79 0.76 1na0A1 LYS 123 HG2 -0.22 0.08 0.03 -0.04 1.46 1.31 1na0A1 LYS 123 HG3 -0.64 -0.08 -0.04 -0.04 1.46 0.67 1na0A1 LYS 123 HD2 -0.31 -0.01 0.02 -0.04 1.69 1.35 1na0A1 LYS 123 HD3 -0.15 -0.00 0.01 -0.04 1.68 1.50 1na0A1 LYS 123 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.93 1na0A1 LYS 123 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1na0A1 GLN 124 H -0.14 0.37 -0.14 -0.55 8.47 8.02 1na0A1 GLN 124 HA -0.01 0.06 0.69 -0.75 4.36 4.35 1na0A1 GLN 124 HB2 0.01 0.04 -0.06 -0.04 2.15 2.10 1na0A1 GLN 124 HB3 0.06 -0.13 0.06 -0.04 2.02 1.97 1na0A1 GLN 124 HG2 0.05 -0.05 -0.04 -0.04 2.40 2.32 1na0A1 GLN 124 HG3 -0.01 0.14 0.13 -0.04 2.39 2.61 1na0A1 GLN 124 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.86 1na0A1 GLN 124 HE22 0.06 -0.14 -0.12 -0.04 7.69 7.46 1na0A1 GLY 125 H -0.02 0.43 -0.02 -0.55 8.43 8.28 1na0A1 GLY 125 HA2 -0.02 0.06 0.20 -0.51 4.01 3.74 1na0A1 GLY 125 HA3 -0.02 0.15 0.27 -0.51 4.01 3.90