============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 3 0.840 -8.951 -16.957 68.670 -99.200 -91.000 PHE 14 1.000 6.157 -4.620 84.226 -99.200 -91.000 TYR 32 0.840 -10.891 -16.279 73.279 -99.200 -91.000 TYR 37 0.840 1.761 -13.998 73.275 -99.200 -91.000 TYR 38 0.840 2.589 -12.007 64.030 -99.200 -91.000 PHE 47 1.000 3.275 6.621 79.450 -99.200 -91.000 TYR 49 0.840 6.515 1.696 85.185 -99.200 -91.000 TYR 73 0.840 8.185 7.696 70.878 -99.200 -91.000 HIS 83 0.900 32.038 1.657 71.212 -99.200 -91.000 TYR 89 0.840 21.391 10.083 70.604 -99.200 -91.000 HIS 98 0.900 6.628 14.881 75.085 -99.200 -91.000 TYR 105 0.840 13.721 7.107 83.129 -99.200 -91.000 TRP 107 1.040 21.478 6.120 75.121 -99.200 -91.000 TRP6 107 1.020 23.342 6.329 76.561 -99.200 -91.000 HIS 112 0.900 26.803 -2.178 75.259 -99.200 -91.000 TYR 117 0.840 15.137 -6.776 73.648 -99.200 -91.000 TYR 124 0.840 11.210 -3.187 56.802 -99.200 -91.000 PHE 135 1.000 6.224 -5.658 55.027 -99.200 -91.000 TYR 138 0.840 5.982 3.395 65.213 -99.200 -91.000 PHE 145 1.000 12.195 2.781 62.210 -99.200 -91.000 TYR 157 0.840 -5.626 6.995 54.647 -99.200 -91.000 TYR 158 0.840 -7.878 2.796 56.273 -99.200 -91.000 TYR 168 0.840 3.944 -9.346 52.340 -99.200 -91.000 TYR 178 0.840 -7.860 6.244 68.587 -99.200 -91.000 TYR 186 0.840 -4.753 -3.292 45.279 -99.200 -91.000 PHE 197 1.000 2.281 7.720 72.681 -99.200 -91.000 HIS 203 0.900 -4.426 3.425 76.323 -99.200 -91.000 PHE 207 1.000 -5.086 -8.022 74.198 -99.200 -91.000 PHE 219 1.000 -9.557 -4.489 66.510 -99.200 -91.000 TYR 224 0.840 -3.044 1.483 81.433 -99.200 -91.000 TYR 247 0.840 -3.961 10.604 84.858 -99.200 -91.000 HIS 248 0.900 -6.248 15.294 80.202 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gjuB1 MET 1 HA -0.12 -0.04 0.17 -0.75 4.52 3.78 2gjuB1 MET 1 HB2 -0.31 0.01 0.00 -0.04 2.15 1.81 2gjuB1 MET 1 HB3 -0.30 -0.17 0.15 -0.04 2.03 1.67 2gjuB1 MET 1 HG2 -0.12 -0.04 0.05 -0.04 2.63 2.47 2gjuB1 MET 1 HG3 -0.09 0.03 0.06 -0.04 2.56 2.52 2gjuB1 MET 1 HE3 -0.06 -0.01 0.01 -0.04 2.10 1.99 2gjuB1 VAL 2 H -0.29 0.03 0.15 -0.55 8.24 7.57 2gjuB1 VAL 2 HA -0.08 0.36 1.13 -0.75 4.13 4.78 2gjuB1 VAL 2 HB -0.14 -0.12 0.10 -0.04 2.12 1.92 2gjuB1 VAL 2 HG13 -0.05 0.01 -0.05 -0.04 0.97 0.84 2gjuB1 VAL 2 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 2gjuB1 TYR 3 H 0.11 0.90 0.48 -0.55 8.29 9.24 2gjuB1 TYR 3 HA -0.04 0.14 1.14 -0.75 4.56 5.04 2gjuB1 TYR 3 HB2 0.01 0.01 -0.15 -0.04 3.06 2.89 2gjuB1 TYR 3 HB3 -0.01 -0.05 -0.15 -0.04 2.98 2.73 2gjuB1 TYR 3 HD2 0.04 0.05 -0.37 -0.04 7.15 6.83 2gjuB1 TYR 3 HE2 -0.10 0.09 -0.13 -0.04 6.85 6.67 2gjuB1 VAL 4 H 0.04 0.57 0.33 -0.55 8.24 8.63 2gjuB1 VAL 4 HA -0.18 0.13 1.00 -0.75 4.13 4.32 2gjuB1 VAL 4 HB -0.13 -0.04 0.09 -0.04 2.12 2.00 2gjuB1 VAL 4 HG13 -0.68 0.02 -0.29 -0.04 0.97 -0.02 2gjuB1 VAL 4 HG23 -0.14 -0.01 -0.08 -0.04 0.95 0.67 2gjuB1 ALA 5 H -0.33 0.56 0.32 -0.55 8.40 8.41 2gjuB1 ALA 5 HA -0.02 0.21 0.86 -0.75 4.34 4.64 2gjuB1 ALA 5 HB3 -0.31 -0.01 0.05 -0.04 1.41 1.11 2gjuB1 VAL 6 H 0.12 0.76 0.37 -0.55 8.24 8.94 2gjuB1 VAL 6 HA 0.16 0.24 1.15 -0.75 4.13 4.93 2gjuB1 VAL 6 HB 0.12 -0.06 0.11 -0.04 2.12 2.25 2gjuB1 VAL 6 HG13 0.18 -0.00 -0.16 -0.04 0.97 0.94 2gjuB1 VAL 6 HG23 0.15 0.02 -0.26 -0.04 0.95 0.81 2gjuB1 LEU 7 H 0.16 0.78 0.42 -0.55 8.37 9.18 2gjuB1 LEU 7 HA 0.19 0.21 0.96 -0.75 4.35 4.96 2gjuB1 LEU 7 HB2 0.10 -0.02 0.05 -0.04 1.64 1.73 2gjuB1 LEU 7 HB3 0.08 -0.04 -0.01 -0.04 1.64 1.63 2gjuB1 LEU 7 HG -0.01 0.07 -0.16 -0.04 1.64 1.49 2gjuB1 LEU 7 HD13 0.09 -0.05 -0.37 -0.04 0.93 0.57 2gjuB1 LEU 7 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.60 2gjuB1 ALA 8 H 0.14 0.33 0.15 -0.55 8.40 8.47 2gjuB1 ALA 8 HA 0.12 0.29 0.63 -0.75 4.34 4.63 2gjuB1 ALA 8 HB3 0.11 0.08 -0.04 -0.04 1.41 1.52 2gjuB1 ASN 9 H 0.15 0.42 -0.26 -0.55 8.53 8.30 2gjuB1 ASN 9 HA 0.18 -0.11 0.18 -0.75 4.76 4.26 2gjuB1 ASN 9 HB2 0.13 0.18 -0.23 -0.04 2.88 2.91 2gjuB1 ASN 9 HB3 0.22 -0.09 0.29 -0.04 2.79 3.17 2gjuB1 ASN 9 HD21 0.06 -0.03 -0.02 -0.04 7.03 7.01 2gjuB1 ASN 9 HD22 0.03 0.15 0.00 -0.04 7.74 7.89 2gjuB1 ILE 10 H 0.12 0.22 -0.03 -0.55 8.25 8.01 2gjuB1 ILE 10 HA 0.08 0.05 0.44 -0.75 4.18 3.99 2gjuB1 ILE 10 HB 0.09 0.07 0.17 -0.04 1.89 2.18 2gjuB1 ILE 10 HG12 0.03 0.02 -0.09 -0.04 1.49 1.42 2gjuB1 ILE 10 HG13 0.08 -0.01 -0.17 -0.04 1.21 1.07 2gjuB1 ILE 10 HG23 0.06 -0.06 -0.13 -0.04 0.93 0.76 2gjuB1 ILE 10 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 2gjuB1 ALA 11 H 0.13 0.82 -0.02 -0.55 8.40 8.79 2gjuB1 ALA 11 HA 0.14 -0.03 -0.25 -0.75 4.34 3.45 2gjuB1 ALA 11 HB3 0.12 0.05 -0.25 -0.04 1.41 1.30 2gjuB1 GLY 12 H 0.14 0.45 -0.34 -0.55 8.43 8.14 2gjuB1 GLY 12 HA2 0.16 0.04 0.16 -0.51 4.01 3.86 2gjuB1 GLY 12 HA3 0.19 0.15 0.54 -0.51 4.01 4.38 2gjuB1 ASN 13 H 0.17 0.55 -0.37 -0.55 8.53 8.33 2gjuB1 ASN 13 HA 0.15 0.06 0.60 -0.75 4.76 4.82 2gjuB1 ASN 13 HB2 -0.07 0.20 0.09 -0.04 2.88 3.06 2gjuB1 ASN 13 HB3 -0.10 0.03 0.25 -0.04 2.79 2.93 2gjuB1 ASN 13 HD21 -0.46 -0.04 0.01 -0.04 7.03 6.50 2gjuB1 ASN 13 HD22 -0.56 0.48 0.15 -0.04 7.74 7.77 2gjuB1 PHE 14 H 0.06 0.29 0.06 -0.55 8.34 8.19 2gjuB1 PHE 14 HA -0.15 0.06 0.32 -0.75 4.62 4.10 2gjuB1 PHE 14 HB2 -0.11 0.05 0.02 -0.04 3.15 3.07 2gjuB1 PHE 14 HB3 -0.84 0.04 0.08 -0.04 3.06 2.30 2gjuB1 PHE 14 HD2 -0.20 -0.00 -0.14 -0.04 7.28 6.89 2gjuB1 PHE 14 HE2 -0.08 0.04 -0.06 -0.04 7.38 7.24 2gjuB1 PHE 14 HZ -0.06 0.04 -0.05 -0.04 7.32 7.20 2gjuB1 PRO 15 HA -0.44 0.08 0.40 -0.51 4.44 3.98 2gjuB1 PRO 15 HB2 -0.17 0.07 -0.02 -0.04 2.28 2.11 2gjuB1 PRO 15 HB3 -0.12 0.01 0.07 -0.04 2.02 1.94 2gjuB1 PRO 15 HG2 -0.21 0.06 0.01 -0.04 2.03 1.84 2gjuB1 PRO 15 HG3 -0.34 0.06 0.02 -0.04 2.03 1.73 2gjuB1 PRO 15 HD2 -0.39 0.08 0.01 -0.04 3.68 3.35 2gjuB1 PRO 15 HD3 -1.08 0.08 0.13 -0.04 3.65 2.74 2gjuB1 ALA 16 H -0.48 0.14 -0.41 -0.55 8.40 7.10 2gjuB1 ALA 16 HA -0.68 0.06 0.40 -0.75 4.34 3.36 2gjuB1 ALA 16 HB3 -0.77 0.12 0.03 -0.04 1.41 0.74 2gjuB1 LEU 17 H -0.25 0.41 -0.14 -0.55 8.37 7.84 2gjuB1 LEU 17 HA -0.13 0.04 0.33 -0.75 4.35 3.84 2gjuB1 LEU 17 HB2 -0.05 -0.02 0.04 -0.04 1.64 1.57 2gjuB1 LEU 17 HB3 -0.14 0.08 0.14 -0.04 1.64 1.69 2gjuB1 LEU 17 HG -0.10 0.01 -0.32 -0.04 1.64 1.19 2gjuB1 LEU 17 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.76 2gjuB1 LEU 17 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 2gjuB1 THR 18 H -0.47 0.68 -0.12 -0.55 8.28 7.83 2gjuB1 THR 18 HA -0.28 0.02 0.35 -0.75 4.39 3.72 2gjuB1 THR 18 HB -0.45 0.06 0.09 -0.04 4.32 3.99 2gjuB1 THR 18 HG23 -0.23 -0.01 -0.11 -0.04 1.22 0.83 2gjuB1 ALA 19 H -0.20 0.48 -0.25 -0.55 8.40 7.87 2gjuB1 ALA 19 HA -0.07 -0.02 0.40 -0.75 4.34 3.90 2gjuB1 ALA 19 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 2gjuB1 ALA 20 H -0.12 0.50 -0.23 -0.55 8.40 8.01 2gjuB1 ALA 20 HA -0.01 0.05 0.37 -0.75 4.34 3.99 2gjuB1 ALA 20 HB3 -0.23 0.03 -0.01 -0.04 1.41 1.15 2gjuB1 LEU 21 H -0.16 0.65 -0.08 -0.55 8.37 8.23 2gjuB1 LEU 21 HA -0.14 0.02 0.35 -0.75 4.35 3.83 2gjuB1 LEU 21 HB2 -0.13 0.07 0.10 -0.04 1.64 1.65 2gjuB1 LEU 21 HB3 -0.10 -0.03 -0.03 -0.04 1.64 1.45 2gjuB1 LEU 21 HG -0.14 0.17 -0.00 -0.04 1.64 1.62 2gjuB1 LEU 21 HD13 -0.10 -0.02 -0.13 -0.04 0.93 0.64 2gjuB1 LEU 21 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.60 2gjuB1 GLU 22 H -0.10 0.63 -0.19 -0.55 8.60 8.40 2gjuB1 GLU 22 HA -0.04 0.01 0.43 -0.75 4.29 3.93 2gjuB1 GLU 22 HB2 -0.06 0.12 0.12 -0.04 2.09 2.23 2gjuB1 GLU 22 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.87 2gjuB1 GLU 22 HG2 -0.05 -0.05 0.01 -0.04 2.34 2.21 2gjuB1 GLU 22 HG3 -0.09 0.16 0.07 -0.04 2.34 2.44 2gjuB1 LYS 23 H -0.04 0.46 -0.34 -0.55 8.42 7.96 2gjuB1 LYS 23 HA 0.00 0.00 0.45 -0.75 4.32 4.02 2gjuB1 LYS 23 HB2 0.06 0.03 0.10 -0.04 1.87 2.01 2gjuB1 LYS 23 HB3 0.11 0.19 0.13 -0.04 1.79 2.18 2gjuB1 LYS 23 HG2 0.18 0.01 -0.11 -0.04 1.46 1.49 2gjuB1 LYS 23 HG3 0.12 -0.03 -0.27 -0.04 1.46 1.24 2gjuB1 LYS 23 HD2 0.00 -0.07 0.08 -0.04 1.69 1.66 2gjuB1 LYS 23 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 2gjuB1 LYS 23 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 2gjuB1 LYS 23 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.82 2gjuB1 ILE 24 H -0.07 0.48 -0.22 -0.55 8.25 7.89 2gjuB1 ILE 24 HA -0.01 0.01 0.36 -0.75 4.18 3.79 2gjuB1 ILE 24 HB -0.03 0.17 0.14 -0.04 1.89 2.13 2gjuB1 ILE 24 HG12 -0.10 -0.05 -0.07 -0.04 1.49 1.22 2gjuB1 ILE 24 HG13 -0.44 0.24 -0.02 -0.04 1.21 0.95 2gjuB1 ILE 24 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.75 2gjuB1 ILE 24 HD13 -0.24 -0.03 -0.13 -0.04 0.88 0.44 2gjuB1 GLU 25 H -0.01 0.48 -0.20 -0.55 8.60 8.33 2gjuB1 GLU 25 HA 0.02 0.03 0.40 -0.75 4.29 3.99 2gjuB1 GLU 25 HB2 -0.01 0.11 0.15 -0.04 2.09 2.30 2gjuB1 GLU 25 HB3 0.00 -0.05 -0.00 -0.04 1.99 1.90 2gjuB1 GLU 25 HG2 -0.00 0.12 0.01 -0.04 2.34 2.43 2gjuB1 GLU 25 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.23 2gjuB1 GLU 26 H -0.01 0.41 -0.33 -0.55 8.60 8.12 2gjuB1 GLU 26 HA 0.01 0.02 0.49 -0.75 4.29 4.06 2gjuB1 GLU 26 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.12 2gjuB1 GLU 26 HB3 -0.01 0.14 0.21 -0.04 1.99 2.29 2gjuB1 GLU 26 HG2 -0.00 0.01 -0.35 -0.04 2.34 1.95 2gjuB1 GLU 26 HG3 0.00 -0.05 -0.00 -0.04 2.34 2.25 2gjuB1 LEU 27 H -0.04 0.60 -0.08 -0.55 8.37 8.31 2gjuB1 LEU 27 HA -0.03 0.02 0.38 -0.75 4.35 3.96 2gjuB1 LEU 27 HB2 -0.16 0.13 0.12 -0.04 1.64 1.69 2gjuB1 LEU 27 HB3 -0.56 -0.06 -0.04 -0.04 1.64 0.95 2gjuB1 LEU 27 HG -0.15 0.07 0.01 -0.04 1.64 1.54 2gjuB1 LEU 27 HD13 -0.30 -0.02 -0.12 -0.04 0.93 0.45 2gjuB1 LEU 27 HD23 -0.53 -0.01 -0.03 -0.04 0.89 0.27 2gjuB1 LYS 28 H 0.03 0.43 -0.34 -0.55 8.42 7.98 2gjuB1 LYS 28 HA 0.12 0.36 0.55 -0.75 4.32 4.59 2gjuB1 LYS 28 HB2 0.04 0.14 0.17 -0.04 1.87 2.18 2gjuB1 LYS 28 HB3 0.05 -0.07 0.05 -0.04 1.79 1.78 2gjuB1 LYS 28 HG2 0.06 -0.00 0.10 -0.04 1.46 1.58 2gjuB1 LYS 28 HG3 0.04 0.14 0.06 -0.04 1.46 1.65 2gjuB1 LYS 28 HD2 0.07 -0.06 -0.11 -0.04 1.69 1.55 2gjuB1 LYS 28 HD3 0.05 -0.05 -0.06 -0.04 1.68 1.58 2gjuB1 LYS 28 HE2 0.05 0.00 0.01 -0.04 2.99 3.01 2gjuB1 LYS 28 HE3 0.06 -0.03 0.04 -0.04 2.99 3.02 2gjuB1 GLU 29 H 0.04 0.40 -0.21 -0.55 8.60 8.28 2gjuB1 GLU 29 HA 0.04 0.00 0.41 -0.75 4.29 3.99 2gjuB1 GLU 29 HB2 0.03 0.19 0.16 -0.04 2.09 2.42 2gjuB1 GLU 29 HB3 0.02 -0.10 0.12 -0.04 1.99 2.00 2gjuB1 GLU 29 HG2 0.02 -0.08 0.06 -0.04 2.34 2.29 2gjuB1 GLU 29 HG3 0.02 0.30 0.17 -0.04 2.34 2.79 2gjuB1 GLU 30 H 0.09 0.22 -0.79 -0.55 8.60 7.58 2gjuB1 GLU 30 HA 0.06 0.09 0.74 -0.75 4.29 4.43 2gjuB1 GLU 30 HB2 0.17 0.07 0.13 -0.04 2.09 2.42 2gjuB1 GLU 30 HB3 0.14 -0.07 0.17 -0.04 1.99 2.19 2gjuB1 GLU 30 HG2 0.05 -0.04 -0.02 -0.04 2.34 2.28 2gjuB1 GLU 30 HG3 0.04 0.13 -0.11 -0.04 2.34 2.37 2gjuB1 GLY 31 H 0.08 0.47 -0.40 -0.55 8.43 8.04 2gjuB1 GLY 31 HA2 0.03 -0.03 0.26 -0.51 4.01 3.76 2gjuB1 GLY 31 HA3 0.00 0.09 0.70 -0.51 4.01 4.30 2gjuB1 TYR 32 H 0.30 0.52 0.02 -0.55 8.29 8.57 2gjuB1 TYR 32 HA 0.16 0.17 0.63 -0.75 4.56 4.76 2gjuB1 TYR 32 HB2 -0.03 -0.03 -0.33 -0.04 3.06 2.63 2gjuB1 TYR 32 HB3 -0.08 -0.07 -0.22 -0.04 2.98 2.57 2gjuB1 TYR 32 HD2 -0.53 0.09 -0.13 -0.04 7.15 6.54 2gjuB1 TYR 32 HE2 -0.28 -0.03 -0.08 -0.04 6.85 6.42 2gjuB1 GLU 33 H 0.21 0.60 0.31 -0.55 8.60 9.17 2gjuB1 GLU 33 HA 0.08 0.08 0.69 -0.75 4.29 4.39 2gjuB1 GLU 33 HB2 0.03 -0.06 0.22 -0.04 2.09 2.23 2gjuB1 GLU 33 HB3 0.03 -0.07 0.02 -0.04 1.99 1.93 2gjuB1 GLU 33 HG2 0.03 -0.02 -0.11 -0.04 2.34 2.20 2gjuB1 GLU 33 HG3 0.03 0.33 0.09 -0.04 2.34 2.75 2gjuB1 ILE 34 H 0.05 0.23 0.13 -0.55 8.25 8.11 2gjuB1 ILE 34 HA 0.01 0.22 1.01 -0.75 4.18 4.67 2gjuB1 ILE 34 HB -0.05 0.01 0.14 -0.04 1.89 1.94 2gjuB1 ILE 34 HG12 0.03 0.12 -0.18 -0.04 1.49 1.42 2gjuB1 ILE 34 HG13 -0.08 -0.01 -0.10 -0.04 1.21 0.97 2gjuB1 ILE 34 HG23 -0.51 -0.03 -0.15 -0.04 0.93 0.21 2gjuB1 ILE 34 HD13 0.01 0.00 -0.31 -0.04 0.88 0.54 2gjuB1 GLU 35 H -0.04 0.49 0.31 -0.55 8.60 8.82 2gjuB1 GLU 35 HA -0.01 0.07 0.46 -0.75 4.29 4.05 2gjuB1 GLU 35 HB2 -0.03 -0.05 0.08 -0.04 2.09 2.04 2gjuB1 GLU 35 HB3 -0.06 0.01 0.09 -0.04 1.99 1.98 2gjuB1 GLU 35 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.25 2gjuB1 GLU 35 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 2gjuB1 LYS 36 H -0.17 0.22 0.20 -0.55 8.42 8.12 2gjuB1 LYS 36 HA 0.06 0.14 0.59 -0.75 4.32 4.36 2gjuB1 LYS 36 HB2 -0.00 0.08 0.14 -0.04 1.87 2.05 2gjuB1 LYS 36 HB3 0.01 0.09 0.06 -0.04 1.79 1.91 2gjuB1 LYS 36 HG2 -0.11 -0.11 -0.22 -0.04 1.46 0.98 2gjuB1 LYS 36 HG3 -0.32 -0.06 -0.17 -0.04 1.46 0.88 2gjuB1 LYS 36 HD2 -0.08 -0.01 -0.12 -0.04 1.69 1.45 2gjuB1 LYS 36 HD3 0.03 0.03 -0.06 -0.04 1.68 1.64 2gjuB1 LYS 36 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2gjuB1 LYS 36 HE3 -0.05 -0.06 -0.02 -0.04 2.99 2.82 2gjuB1 TYR 37 H 0.20 0.77 0.42 -0.55 8.29 9.13 2gjuB1 TYR 37 HA -0.08 0.27 1.12 -0.75 4.56 5.11 2gjuB1 TYR 37 HB2 0.01 -0.03 0.03 -0.04 3.06 3.03 2gjuB1 TYR 37 HB3 0.01 -0.01 -0.10 -0.04 2.98 2.84 2gjuB1 TYR 37 HD2 -0.04 0.03 -0.19 -0.04 7.15 6.92 2gjuB1 TYR 37 HE2 -0.06 0.01 -0.13 -0.04 6.85 6.63 2gjuB1 TYR 38 H 0.14 0.75 0.38 -0.55 8.29 9.01 2gjuB1 TYR 38 HA 0.07 0.23 0.92 -0.75 4.56 5.02 2gjuB1 TYR 38 HB2 0.06 -0.03 0.16 -0.04 3.06 3.22 2gjuB1 TYR 38 HB3 0.04 -0.02 -0.06 -0.04 2.98 2.91 2gjuB1 TYR 38 HD2 0.04 0.07 -0.11 -0.04 7.15 7.11 2gjuB1 TYR 38 HE2 0.03 0.00 -0.19 -0.04 6.85 6.65 2gjuB1 ILE 39 H 0.16 0.75 0.25 -0.55 8.25 8.86 2gjuB1 ILE 39 HA 0.13 0.21 1.07 -0.75 4.18 4.83 2gjuB1 ILE 39 HB 0.09 -0.03 0.07 -0.04 1.89 1.98 2gjuB1 ILE 39 HG12 0.11 0.03 -0.24 -0.04 1.49 1.35 2gjuB1 ILE 39 HG13 0.13 -0.01 -0.43 -0.04 1.21 0.86 2gjuB1 ILE 39 HG23 0.08 -0.02 -0.21 -0.04 0.93 0.74 2gjuB1 ILE 39 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.67 2gjuB1 LEU 40 H 0.11 0.88 0.31 -0.55 8.37 9.13 2gjuB1 LEU 40 HA 0.06 0.09 0.64 -0.75 4.35 4.39 2gjuB1 LEU 40 HB2 0.10 0.08 0.12 -0.04 1.64 1.90 2gjuB1 LEU 40 HB3 0.11 -0.04 -0.02 -0.04 1.64 1.65 2gjuB1 LEU 40 HG 0.01 -0.03 -0.17 -0.04 1.64 1.41 2gjuB1 LEU 40 HD13 0.08 -0.02 -0.23 -0.04 0.93 0.72 2gjuB1 LEU 40 HD23 0.03 0.03 -0.31 -0.04 0.89 0.59 2gjuB1 GLY 41 H 0.13 0.16 0.01 -0.55 8.43 8.20 2gjuB1 GLY 41 HA2 0.09 0.02 0.16 -0.51 4.01 3.77 2gjuB1 GLY 41 HA3 0.05 -0.08 0.25 -0.51 4.01 3.73 2gjuB1 ASN 42 H 0.21 0.19 0.19 -0.55 8.53 8.57 2gjuB1 ASN 42 HA -0.06 -0.13 0.50 -0.75 4.76 4.32 2gjuB1 ASN 42 HB2 0.07 0.05 0.12 -0.04 2.88 3.08 2gjuB1 ASN 42 HB3 0.03 0.19 0.00 -0.04 2.79 2.97 2gjuB1 ASN 42 HD21 -0.22 0.11 0.06 -0.04 7.03 6.93 2gjuB1 ASN 42 HD22 0.06 0.08 0.07 -0.04 7.74 7.91 2gjuB1 ILE 43 H 0.04 0.10 0.20 -0.55 8.25 8.04 2gjuB1 ILE 43 HA 0.09 0.10 0.56 -0.75 4.18 4.18 2gjuB1 ILE 43 HB 0.09 -0.02 0.08 -0.04 1.89 2.00 2gjuB1 ILE 43 HG12 0.06 -0.18 0.10 -0.04 1.49 1.42 2gjuB1 ILE 43 HG13 0.10 0.15 -0.08 -0.04 1.21 1.33 2gjuB1 ILE 43 HG23 0.10 0.03 -0.14 -0.04 0.93 0.88 2gjuB1 ILE 43 HD13 0.08 0.04 -0.27 -0.04 0.88 0.70 2gjuB1 VAL 44 H 0.08 0.11 0.02 -0.55 8.24 7.90 2gjuB1 VAL 44 HA 0.11 0.13 0.55 -0.75 4.13 4.15 2gjuB1 VAL 44 HB 0.06 0.00 0.03 -0.04 2.12 2.18 2gjuB1 VAL 44 HG13 0.05 0.01 -0.18 -0.04 0.97 0.80 2gjuB1 VAL 44 HG23 0.06 0.02 -0.23 -0.04 0.95 0.75 2gjuB1 GLY 45 H 0.07 0.24 -0.12 -0.55 8.43 8.07 2gjuB1 GLY 45 HA2 -0.02 0.08 0.18 -0.51 4.01 3.75 2gjuB1 GLY 45 HA3 0.08 0.15 0.85 -0.51 4.01 4.58 2gjuB1 LEU 46 H -0.03 0.23 -0.15 -0.55 8.37 7.88 2gjuB1 LEU 46 HA -0.31 0.18 0.96 -0.75 4.35 4.43 2gjuB1 LEU 46 HB2 -0.36 -0.07 -0.07 -0.04 1.64 1.10 2gjuB1 LEU 46 HB3 -0.61 0.09 0.10 -0.04 1.64 1.18 2gjuB1 LEU 46 HG -1.08 0.00 -0.18 -0.04 1.64 0.34 2gjuB1 LEU 46 HD13 -0.22 -0.01 -0.05 -0.04 0.93 0.61 2gjuB1 LEU 46 HD23 -0.87 0.01 -0.11 -0.04 0.89 -0.12 2gjuB1 PHE 47 H -0.03 0.49 0.21 -0.55 8.34 8.45 2gjuB1 PHE 47 HA -0.05 0.18 0.64 -0.75 4.62 4.63 2gjuB1 PHE 47 HB2 0.09 -0.08 -0.42 -0.04 3.15 2.69 2gjuB1 PHE 47 HB3 0.14 -0.03 -0.04 -0.04 3.06 3.09 2gjuB1 PHE 47 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.18 2gjuB1 PHE 47 HE2 -0.06 0.07 0.02 -0.04 7.38 7.37 2gjuB1 PHE 47 HZ -0.00 0.03 -0.10 -0.04 7.32 7.20 2gjuB1 PRO 48 HA 0.14 0.10 0.38 -0.51 4.44 4.55 2gjuB1 PRO 48 HB2 -0.29 0.03 0.15 -0.04 2.28 2.14 2gjuB1 PRO 48 HB3 -0.44 0.07 0.08 -0.04 2.02 1.69 2gjuB1 PRO 48 HG2 -0.68 -0.01 -0.04 -0.04 2.03 1.25 2gjuB1 PRO 48 HG3 -0.21 0.04 -0.10 -0.04 2.03 1.71 2gjuB1 PRO 48 HD2 0.25 0.05 0.15 -0.04 3.68 4.08 2gjuB1 PRO 48 HD3 -0.02 0.18 0.19 -0.04 3.65 3.96 2gjuB1 TYR 49 H 0.25 0.47 -0.33 -0.55 8.29 8.13 2gjuB1 TYR 49 HA 0.05 0.23 1.01 -0.75 4.56 5.09 2gjuB1 TYR 49 HB2 0.14 0.14 0.16 -0.04 3.06 3.45 2gjuB1 TYR 49 HB3 0.02 -0.12 0.17 -0.04 2.98 3.00 2gjuB1 TYR 49 HD2 0.08 0.09 0.04 -0.04 7.15 7.32 2gjuB1 TYR 49 HE2 0.07 0.02 -0.01 -0.04 6.85 6.88 2gjuB1 PRO 50 HA 0.06 0.00 0.43 -0.51 4.44 4.42 2gjuB1 PRO 50 HB2 -0.03 0.11 -0.06 -0.04 2.28 2.25 2gjuB1 PRO 50 HB3 0.04 -0.05 0.07 -0.04 2.02 2.04 2gjuB1 PRO 50 HG2 -0.07 -0.08 0.01 -0.04 2.03 1.85 2gjuB1 PRO 50 HG3 -0.07 0.14 -0.02 -0.04 2.03 2.04 2gjuB1 PRO 50 HD2 0.12 0.35 -0.42 -0.04 3.68 3.68 2gjuB1 PRO 50 HD3 0.19 0.20 -0.04 -0.04 3.65 3.95 2gjuB1 ARG 51 H -0.05 0.23 -0.11 -0.55 8.46 7.97 2gjuB1 ARG 51 HA -0.12 0.11 0.40 -0.75 4.34 3.97 2gjuB1 ARG 51 HB2 -0.09 -0.02 0.05 -0.04 1.90 1.80 2gjuB1 ARG 51 HB3 -0.11 0.02 -0.01 -0.04 1.80 1.65 2gjuB1 ARG 51 HG2 -0.12 0.02 0.04 -0.04 1.67 1.57 2gjuB1 ARG 51 HG3 -0.12 -0.05 -0.10 -0.04 1.67 1.36 2gjuB1 ARG 51 HD2 -0.12 0.47 0.11 -0.04 3.22 3.65 2gjuB1 ARG 51 HD3 -0.10 -0.08 0.03 -0.04 3.22 3.03 2gjuB1 GLU 52 H -0.12 0.10 -0.32 -0.55 8.60 7.73 2gjuB1 GLU 52 HA -0.35 0.10 0.40 -0.75 4.29 3.68 2gjuB1 GLU 52 HB2 -0.52 0.04 0.03 -0.04 2.09 1.60 2gjuB1 GLU 52 HB3 -1.66 0.01 0.00 -0.04 1.99 0.30 2gjuB1 GLU 52 HG2 -0.36 0.03 -0.01 -0.04 2.34 1.97 2gjuB1 GLU 52 HG3 -0.26 0.02 -0.04 -0.04 2.34 2.02 2gjuB1 VAL 53 H -0.05 0.47 -0.24 -0.55 8.24 7.86 2gjuB1 VAL 53 HA 0.16 0.02 0.38 -0.75 4.13 3.94 2gjuB1 VAL 53 HB 0.04 0.12 0.11 -0.04 2.12 2.36 2gjuB1 VAL 53 HG13 0.06 0.03 -0.20 -0.04 0.97 0.82 2gjuB1 VAL 53 HG23 0.17 -0.01 -0.22 -0.04 0.95 0.85 2gjuB1 ILE 54 H -0.10 0.51 -0.10 -0.55 8.25 8.00 2gjuB1 ILE 54 HA -0.20 0.02 0.35 -0.75 4.18 3.60 2gjuB1 ILE 54 HB -0.25 0.10 0.12 -0.04 1.89 1.82 2gjuB1 ILE 54 HG12 -0.23 -0.03 -0.04 -0.04 1.49 1.15 2gjuB1 ILE 54 HG13 -0.10 0.01 0.02 -0.04 1.21 1.10 2gjuB1 ILE 54 HG23 -0.87 0.01 -0.13 -0.04 0.93 -0.10 2gjuB1 ILE 54 HD13 -0.12 -0.00 -0.05 -0.04 0.88 0.67 2gjuB1 GLU 55 H -0.17 0.50 -0.20 -0.55 8.60 8.18 2gjuB1 GLU 55 HA -0.14 0.03 0.38 -0.75 4.29 3.81 2gjuB1 GLU 55 HB2 -0.17 0.05 0.13 -0.04 2.09 2.06 2gjuB1 GLU 55 HB3 -0.10 -0.03 -0.03 -0.04 1.99 1.79 2gjuB1 GLU 55 HG2 -0.15 0.12 0.05 -0.04 2.34 2.33 2gjuB1 GLU 55 HG3 -0.12 -0.04 -0.03 -0.04 2.34 2.11 2gjuB1 ALA 56 H -0.05 0.46 -0.29 -0.55 8.40 7.98 2gjuB1 ALA 56 HA 0.02 0.02 0.37 -0.75 4.34 4.00 2gjuB1 ALA 56 HB3 0.18 0.02 0.06 -0.04 1.41 1.63 2gjuB1 ILE 57 H -0.04 0.45 -0.21 -0.55 8.25 7.90 2gjuB1 ILE 57 HA -0.06 0.03 0.40 -0.75 4.18 3.80 2gjuB1 ILE 57 HB -0.03 0.09 0.11 -0.04 1.89 2.02 2gjuB1 ILE 57 HG12 -0.00 -0.03 -0.07 -0.04 1.49 1.34 2gjuB1 ILE 57 HG13 0.00 0.18 0.02 -0.04 1.21 1.37 2gjuB1 ILE 57 HG23 0.06 -0.00 -0.18 -0.04 0.93 0.75 2gjuB1 ILE 57 HD13 0.06 -0.03 -0.13 -0.04 0.88 0.74 2gjuB1 LYS 58 H -0.09 0.66 -0.04 -0.55 8.42 8.40 2gjuB1 LYS 58 HA 0.01 0.03 0.34 -0.75 4.32 3.94 2gjuB1 LYS 58 HB2 -0.10 0.07 0.16 -0.04 1.87 1.96 2gjuB1 LYS 58 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.65 2gjuB1 LYS 58 HG2 0.02 -0.01 0.01 -0.04 1.46 1.45 2gjuB1 LYS 58 HG3 -0.20 0.02 0.05 -0.04 1.46 1.28 2gjuB1 LYS 58 HD2 -0.42 -0.03 -0.07 -0.04 1.69 1.13 2gjuB1 LYS 58 HD3 -0.23 -0.03 -0.16 -0.04 1.68 1.21 2gjuB1 LYS 58 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.83 2gjuB1 LYS 58 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2gjuB1 ASN 59 H -0.05 0.57 -0.21 -0.55 8.53 8.30 2gjuB1 ASN 59 HA -0.03 0.02 0.43 -0.75 4.76 4.43 2gjuB1 ASN 59 HB2 -0.03 0.08 0.09 -0.04 2.88 2.98 2gjuB1 ASN 59 HB3 -0.03 -0.05 0.02 -0.04 2.79 2.69 2gjuB1 ASN 59 HD21 -0.03 -0.08 -0.05 -0.04 7.03 6.83 2gjuB1 ASN 59 HD22 -0.02 -0.04 -0.05 -0.04 7.74 7.59 2gjuB1 LEU 60 H -0.06 0.42 -0.29 -0.55 8.37 7.89 2gjuB1 LEU 60 HA -0.10 -0.02 0.41 -0.75 4.35 3.90 2gjuB1 LEU 60 HB2 -0.16 0.03 0.11 -0.04 1.64 1.58 2gjuB1 LEU 60 HB3 -0.15 0.15 0.17 -0.04 1.64 1.76 2gjuB1 LEU 60 HG -0.39 0.00 -0.27 -0.04 1.64 0.95 2gjuB1 LEU 60 HD13 -0.33 -0.01 -0.04 -0.04 0.93 0.51 2gjuB1 LEU 60 HD23 -0.73 -0.02 -0.12 -0.04 0.89 -0.03 2gjuB1 ALA 61 H -0.04 0.64 -0.09 -0.55 8.40 8.35 2gjuB1 ALA 61 HA -0.02 0.08 0.41 -0.75 4.34 4.06 2gjuB1 ALA 61 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 2gjuB1 LYS 62 H -0.02 0.27 -0.59 -0.55 8.42 7.53 2gjuB1 LYS 62 HA 0.00 0.00 0.46 -0.75 4.32 4.03 2gjuB1 LYS 62 HB2 -0.01 0.25 0.18 -0.04 1.87 2.24 2gjuB1 LYS 62 HB3 -0.00 -0.10 0.01 -0.04 1.79 1.66 2gjuB1 LYS 62 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.37 2gjuB1 LYS 62 HG3 -0.01 0.27 0.09 -0.04 1.46 1.76 2gjuB1 LYS 62 HD2 -0.02 0.00 0.08 -0.04 1.69 1.72 2gjuB1 LYS 62 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.60 2gjuB1 LYS 62 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2gjuB1 LYS 62 HE3 -0.02 -0.00 -0.13 -0.04 2.99 2.80 2gjuB1 THR 63 H -0.02 0.31 -0.08 -0.55 8.28 7.94 2gjuB1 THR 63 HA 0.01 0.15 0.87 -0.75 4.39 4.66 2gjuB1 THR 63 HB -0.00 -0.06 0.02 -0.04 4.32 4.23 2gjuB1 THR 63 HG23 -0.02 0.03 0.02 -0.04 1.22 1.21 2gjuB1 SER 64 H -0.00 0.51 0.06 -0.55 8.46 8.47 2gjuB1 SER 64 HA 0.07 0.16 0.85 -0.75 4.49 4.81 2gjuB1 SER 64 HB2 -0.01 -0.00 -0.13 -0.04 3.95 3.76 2gjuB1 SER 64 HB3 0.25 -0.03 -0.01 -0.04 3.93 4.10 2gjuB1 ASN 65 H 0.11 0.22 0.16 -0.55 8.53 8.47 2gjuB1 ASN 65 HA 0.06 0.12 0.61 -0.75 4.76 4.79 2gjuB1 ASN 65 HB2 0.06 0.03 0.19 -0.04 2.88 3.12 2gjuB1 ASN 65 HB3 0.07 0.03 0.40 -0.04 2.79 3.25 2gjuB1 ASN 65 HD21 0.06 -0.03 -0.00 -0.04 7.03 7.02 2gjuB1 ASN 65 HD22 0.04 0.04 0.05 -0.04 7.74 7.83 2gjuB1 VAL 66 H 0.06 0.31 0.24 -0.55 8.24 8.30 2gjuB1 VAL 66 HA 0.16 0.20 1.13 -0.75 4.13 4.86 2gjuB1 VAL 66 HB 0.02 0.02 0.06 -0.04 2.12 2.17 2gjuB1 VAL 66 HG13 0.04 -0.03 -0.33 -0.04 0.97 0.61 2gjuB1 VAL 66 HG23 -0.10 0.01 -0.47 -0.04 0.95 0.35 2gjuB1 LYS 67 H 0.20 0.67 0.29 -0.55 8.42 9.02 2gjuB1 LYS 67 HA 0.07 0.16 0.93 -0.75 4.32 4.72 2gjuB1 LYS 67 HB2 0.27 0.05 0.15 -0.04 1.87 2.29 2gjuB1 LYS 67 HB3 0.05 -0.02 -0.05 -0.04 1.79 1.73 2gjuB1 LYS 67 HG2 0.05 0.05 0.05 -0.04 1.46 1.56 2gjuB1 LYS 67 HG3 0.11 -0.01 -0.14 -0.04 1.46 1.38 2gjuB1 LYS 67 HD2 0.13 -0.01 -0.04 -0.04 1.69 1.72 2gjuB1 LYS 67 HD3 0.01 -0.06 -0.06 -0.04 1.68 1.53 2gjuB1 LYS 67 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 2gjuB1 LYS 67 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 2gjuB1 VAL 68 H 0.03 0.26 0.17 -0.55 8.24 8.14 2gjuB1 VAL 68 HA 0.06 0.24 1.06 -0.75 4.13 4.73 2gjuB1 VAL 68 HB 0.02 0.01 0.01 -0.04 2.12 2.12 2gjuB1 VAL 68 HG13 0.07 0.01 -0.13 -0.04 0.97 0.88 2gjuB1 VAL 68 HG23 0.08 -0.00 -0.26 -0.04 0.95 0.73 2gjuB1 ILE 69 H 0.02 0.52 0.27 -0.55 8.25 8.50 2gjuB1 ILE 69 HA -0.04 0.37 0.87 -0.75 4.18 4.62 2gjuB1 ILE 69 HB -0.09 0.17 -0.12 -0.04 1.89 1.80 2gjuB1 ILE 69 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.33 2gjuB1 ILE 69 HG13 0.01 -0.23 -0.08 -0.04 1.21 0.87 2gjuB1 ILE 69 HG23 -0.10 -0.02 -0.57 -0.04 0.93 0.19 2gjuB1 ILE 69 HD13 -0.09 0.01 -0.24 -0.04 0.88 0.53 2gjuB1 ARG 70 H -0.01 0.64 0.17 -0.55 8.46 8.70 2gjuB1 ARG 70 HA 0.01 -0.07 0.63 -0.75 4.34 4.16 2gjuB1 ARG 70 HB2 -0.01 -0.17 0.08 -0.04 1.90 1.76 2gjuB1 ARG 70 HB3 -0.01 0.16 0.07 -0.04 1.80 1.97 2gjuB1 ARG 70 HG2 0.06 0.25 -0.00 -0.04 1.67 1.93 2gjuB1 ARG 70 HG3 0.32 -0.13 -0.18 -0.04 1.67 1.65 2gjuB1 ARG 70 HD2 0.18 -0.09 -0.08 -0.04 3.22 3.19 2gjuB1 ARG 70 HD3 -0.05 -0.11 -0.13 -0.04 3.22 2.88 2gjuB1 GLY 71 H -0.06 -0.07 0.30 -0.55 8.43 8.06 2gjuB1 GLY 71 HA2 -0.34 0.34 0.93 -0.51 4.01 4.43 2gjuB1 GLY 71 HA3 -0.54 -0.10 0.42 -0.51 4.01 3.28 2gjuB1 LYS 72 H -1.44 0.26 0.19 -0.55 8.42 6.88 2gjuB1 LYS 72 HA -0.21 0.09 0.41 -0.75 4.32 3.85 2gjuB1 LYS 72 HB2 0.08 0.28 0.23 -0.04 1.87 2.42 2gjuB1 LYS 72 HB3 -0.27 -0.08 0.19 -0.04 1.79 1.59 2gjuB1 LYS 72 HG2 0.17 0.10 -0.02 -0.04 1.46 1.67 2gjuB1 LYS 72 HG3 0.16 -0.04 -0.30 -0.04 1.46 1.25 2gjuB1 LYS 72 HD2 -0.01 -0.10 0.01 -0.04 1.69 1.55 2gjuB1 LYS 72 HD3 0.18 0.11 -0.12 -0.04 1.68 1.81 2gjuB1 LYS 72 HE2 0.13 0.07 -0.06 -0.04 2.99 3.08 2gjuB1 LYS 72 HE3 0.09 -0.01 -0.08 -0.04 2.99 2.95 2gjuB1 TYR 73 H -0.26 0.06 -0.06 -0.55 8.29 7.49 2gjuB1 TYR 73 HA -0.07 0.16 0.41 -0.75 4.56 4.30 2gjuB1 TYR 73 HB2 -0.05 -0.08 0.12 -0.04 3.06 3.02 2gjuB1 TYR 73 HB3 -0.04 0.06 0.03 -0.04 2.98 2.99 2gjuB1 TYR 73 HD2 -0.04 -0.04 -0.11 -0.04 7.15 6.91 2gjuB1 TYR 73 HE2 -0.09 0.09 -0.07 -0.04 6.85 6.74 2gjuB1 ASP 74 H -0.04 -0.07 -0.20 -0.55 8.40 7.55 2gjuB1 ASP 74 HA 0.02 0.08 0.38 -0.75 4.63 4.36 2gjuB1 ASP 74 HB2 -0.05 0.12 0.19 -0.04 2.71 2.93 2gjuB1 ASP 74 HB3 -0.01 0.16 0.10 -0.04 2.70 2.91 2gjuB1 GLN 75 H -0.23 0.47 -0.18 -0.55 8.47 7.98 2gjuB1 GLN 75 HA -0.21 0.09 0.39 -0.75 4.36 3.87 2gjuB1 GLN 75 HB2 -1.06 0.01 0.00 -0.04 2.15 1.06 2gjuB1 GLN 75 HB3 -0.74 0.10 0.12 -0.04 2.02 1.46 2gjuB1 GLN 75 HG2 -1.01 -0.05 -0.07 -0.04 2.40 1.23 2gjuB1 GLN 75 HG3 -0.35 0.01 -0.31 -0.04 2.39 1.71 2gjuB1 GLN 75 HE21 -0.06 0.06 -0.04 -0.04 6.97 6.88 2gjuB1 GLN 75 HE22 -0.12 -0.02 -0.06 -0.04 7.69 7.45 2gjuB1 LEU 76 H -0.09 0.44 -0.15 -0.55 8.37 8.03 2gjuB1 LEU 76 HA 0.01 0.02 0.31 -0.75 4.35 3.93 2gjuB1 LEU 76 HB2 0.02 0.10 0.10 -0.04 1.64 1.82 2gjuB1 LEU 76 HB3 0.02 -0.03 0.02 -0.04 1.64 1.60 2gjuB1 LEU 76 HG -0.02 0.19 0.05 -0.04 1.64 1.83 2gjuB1 LEU 76 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.82 2gjuB1 LEU 76 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 2gjuB1 ILE 77 H 0.04 0.23 -0.64 -0.55 8.25 7.32 2gjuB1 ILE 77 HA 0.33 0.09 0.68 -0.75 4.18 4.53 2gjuB1 ILE 77 HB 0.07 0.08 0.12 -0.04 1.89 2.12 2gjuB1 ILE 77 HG12 0.24 0.01 -0.04 -0.04 1.49 1.66 2gjuB1 ILE 77 HG13 0.10 0.01 -0.12 -0.04 1.21 1.17 2gjuB1 ILE 77 HG23 0.13 -0.01 -0.18 -0.04 0.93 0.83 2gjuB1 ILE 77 HD13 0.07 -0.03 -0.14 -0.04 0.88 0.74 2gjuB1 ALA 78 H 0.00 0.54 0.13 -0.55 8.40 8.53 2gjuB1 ALA 78 HA -0.00 0.06 0.37 -0.75 4.34 4.02 2gjuB1 ALA 78 HB3 -0.05 -0.03 -0.02 -0.04 1.41 1.27 2gjuB1 MET 79 H -0.02 0.50 -0.28 -0.55 8.47 8.12 2gjuB1 MET 79 HA -0.05 0.06 0.38 -0.75 4.52 4.15 2gjuB1 MET 79 HB2 -0.05 -0.08 0.05 -0.04 2.15 2.02 2gjuB1 MET 79 HB3 -0.07 -0.01 0.03 -0.04 2.03 1.94 2gjuB1 MET 79 HG2 0.02 0.12 -0.14 -0.04 2.63 2.59 2gjuB1 MET 79 HG3 -0.06 -0.04 -0.37 -0.04 2.56 2.04 2gjuB1 MET 79 HE3 0.15 0.03 -0.03 -0.04 2.10 2.21 2gjuB1 SER 80 H -0.02 0.34 -0.60 -0.55 8.46 7.62 2gjuB1 SER 80 HA -0.44 -0.06 0.38 -0.75 4.49 3.61 2gjuB1 SER 80 HB2 -0.35 -0.14 0.07 -0.04 3.95 3.49 2gjuB1 SER 80 HB3 -0.36 0.00 0.08 -0.04 3.93 3.60 2gjuB1 ASP 81 H -0.22 -0.00 0.15 -0.55 8.40 7.78 2gjuB1 ASP 81 HA -0.08 0.15 0.45 -0.75 4.63 4.40 2gjuB1 ASP 81 HB2 -0.07 0.04 0.14 -0.04 2.71 2.78 2gjuB1 ASP 81 HB3 -0.04 -0.09 0.15 -0.04 2.70 2.68 2gjuB1 PRO 82 HA 0.00 0.13 0.38 -0.51 4.44 4.44 2gjuB1 PRO 82 HB2 -0.27 -0.01 0.01 -0.04 2.28 1.97 2gjuB1 PRO 82 HB3 -0.09 0.09 0.12 -0.04 2.02 2.09 2gjuB1 PRO 82 HG2 -0.68 -0.06 0.06 -0.04 2.03 1.30 2gjuB1 PRO 82 HG3 -0.20 0.05 0.07 -0.04 2.03 1.91 2gjuB1 PRO 82 HD2 -0.12 -0.01 0.24 -0.04 3.68 3.75 2gjuB1 PRO 82 HD3 -0.09 0.29 0.21 -0.04 3.65 4.02 2gjuB1 HIS 83 H -0.17 0.02 -0.42 -0.55 8.41 7.28 2gjuB1 HIS 83 HA 0.07 0.32 1.05 -0.75 4.63 5.31 2gjuB1 HIS 83 HB2 0.02 -0.04 0.09 -0.04 3.26 3.29 2gjuB1 HIS 83 HB3 0.00 0.01 0.11 -0.04 3.20 3.29 2gjuB1 HIS 83 HD2 -0.05 0.06 -0.13 -0.04 6.97 6.80 2gjuB1 HIS 83 HE1 0.01 0.00 -0.02 -0.04 7.75 7.69 2gjuB1 ALA 84 H 0.19 0.53 -0.19 -0.55 8.40 8.39 2gjuB1 ALA 84 HA 0.07 -0.01 0.53 -0.75 4.34 4.18 2gjuB1 ALA 84 HB3 0.03 -0.01 0.13 -0.04 1.41 1.53 2gjuB1 GLY 85 H 0.04 0.06 0.20 -0.55 8.43 8.18 2gjuB1 GLY 85 HA2 0.18 0.19 0.59 -0.51 4.01 4.46 2gjuB1 GLY 85 HA3 0.07 -0.02 0.34 -0.51 4.01 3.90 2gjuB1 ASP 86 H -0.16 0.15 0.00 -0.55 8.40 7.85 2gjuB1 ASP 86 HA -0.19 0.24 0.59 -0.75 4.63 4.52 2gjuB1 ASP 86 HB2 -0.15 0.05 0.12 -0.04 2.71 2.68 2gjuB1 ASP 86 HB3 -0.05 0.14 -0.14 -0.04 2.70 2.60 2gjuB1 PRO 87 HA -0.83 0.18 0.69 -0.51 4.44 3.97 2gjuB1 PRO 87 HB2 -0.41 -0.00 0.21 -0.04 2.28 2.03 2gjuB1 PRO 87 HB3 -0.85 0.09 0.08 -0.04 2.02 1.30 2gjuB1 PRO 87 HG2 -0.20 0.01 -0.02 -0.04 2.03 1.77 2gjuB1 PRO 87 HG3 -0.01 0.19 0.12 -0.04 2.03 2.29 2gjuB1 PRO 87 HD2 -0.18 0.11 0.17 -0.04 3.68 3.74 2gjuB1 PRO 87 HD3 -0.25 0.20 0.09 -0.04 3.65 3.64 2gjuB1 LYS 88 H -0.25 0.12 -0.50 -0.55 8.42 7.24 2gjuB1 LYS 88 HA -0.19 0.10 0.34 -0.75 4.32 3.82 2gjuB1 LYS 88 HB2 -0.08 0.01 -0.00 -0.04 1.87 1.75 2gjuB1 LYS 88 HB3 -0.08 0.04 0.02 -0.04 1.79 1.72 2gjuB1 LYS 88 HG2 -0.11 0.03 0.00 -0.04 1.46 1.34 2gjuB1 LYS 88 HG3 -0.11 -0.03 -0.01 -0.04 1.46 1.27 2gjuB1 LYS 88 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.59 2gjuB1 LYS 88 HD3 -0.06 0.02 0.00 -0.04 1.68 1.60 2gjuB1 LYS 88 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2gjuB1 LYS 88 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.90 2gjuB1 TYR 89 H 0.11 0.13 -0.30 -0.55 8.29 7.69 2gjuB1 TYR 89 HA -0.10 0.06 0.36 -0.75 4.56 4.13 2gjuB1 TYR 89 HB2 -0.09 0.04 0.03 -0.04 3.06 3.01 2gjuB1 TYR 89 HB3 -0.12 -0.02 0.08 -0.04 2.98 2.88 2gjuB1 TYR 89 HD2 -0.21 -0.06 -0.11 -0.04 7.15 6.73 2gjuB1 TYR 89 HE2 -0.37 0.08 0.02 -0.04 6.85 6.55 2gjuB1 ILE 90 H -0.98 0.36 -0.33 -0.55 8.25 6.75 2gjuB1 ILE 90 HA -0.47 0.05 0.36 -0.75 4.18 3.37 2gjuB1 ILE 90 HB -0.49 0.18 0.13 -0.04 1.89 1.66 2gjuB1 ILE 90 HG12 -0.55 0.01 0.00 -0.04 1.49 0.91 2gjuB1 ILE 90 HG13 -2.01 -0.08 0.02 -0.04 1.21 -0.89 2gjuB1 ILE 90 HG23 -0.25 -0.00 -0.05 -0.04 0.93 0.58 2gjuB1 ILE 90 HD13 -0.29 -0.00 -0.08 -0.04 0.88 0.47 2gjuB1 ASP 91 H -0.22 0.39 -0.26 -0.55 8.40 7.77 2gjuB1 ASP 91 HA -0.12 0.04 0.45 -0.75 4.63 4.25 2gjuB1 ASP 91 HB2 -0.10 0.16 0.13 -0.04 2.71 2.86 2gjuB1 ASP 91 HB3 -0.07 -0.02 0.04 -0.04 2.70 2.60 2gjuB1 LYS 92 H -0.09 0.36 -0.34 -0.55 8.42 7.79 2gjuB1 LYS 92 HA -0.04 0.11 0.64 -0.75 4.32 4.28 2gjuB1 LYS 92 HB2 -0.01 0.10 0.04 -0.04 1.87 1.96 2gjuB1 LYS 92 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.81 2gjuB1 LYS 92 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.33 2gjuB1 LYS 92 HG3 -0.05 -0.02 -0.02 -0.04 1.46 1.34 2gjuB1 LYS 92 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 2gjuB1 LYS 92 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2gjuB1 LYS 92 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2gjuB1 LYS 92 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.88 2gjuB1 LEU 93 H -0.09 0.40 -0.38 -0.55 8.37 7.75 2gjuB1 LEU 93 HA -0.02 0.06 0.67 -0.75 4.35 4.31 2gjuB1 LEU 93 HB2 -0.10 0.16 0.11 -0.04 1.64 1.78 2gjuB1 LEU 93 HB3 -0.04 -0.07 -0.03 -0.04 1.64 1.46 2gjuB1 LEU 93 HG -0.07 0.08 -0.04 -0.04 1.64 1.57 2gjuB1 LEU 93 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 2gjuB1 LEU 93 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 2gjuB1 GLU 94 H -0.01 0.12 0.08 -0.55 8.60 8.24 2gjuB1 GLU 94 HA -0.01 0.17 0.55 -0.75 4.29 4.24 2gjuB1 GLU 94 HB2 0.01 -0.03 0.19 -0.04 2.09 2.22 2gjuB1 GLU 94 HB3 0.01 -0.01 0.15 -0.04 1.99 2.09 2gjuB1 GLU 94 HG2 0.00 0.01 -0.02 -0.04 2.34 2.29 2gjuB1 GLU 94 HG3 -0.00 0.06 -0.05 -0.04 2.34 2.31 2gjuB1 ILE 95 H -0.04 0.63 -0.09 -0.55 8.25 8.19 2gjuB1 ILE 95 HA -0.01 0.17 0.81 -0.75 4.18 4.39 2gjuB1 ILE 95 HB -0.10 -0.02 0.01 -0.04 1.89 1.74 2gjuB1 ILE 95 HG12 -0.09 0.11 -0.14 -0.04 1.49 1.33 2gjuB1 ILE 95 HG13 -0.13 0.06 -0.22 -0.04 1.21 0.88 2gjuB1 ILE 95 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.60 2gjuB1 ILE 95 HD13 -0.15 -0.02 -0.15 -0.04 0.88 0.53 2gjuB1 PRO 96 HA -0.01 0.09 0.43 -0.51 4.44 4.45 2gjuB1 PRO 96 HB2 -0.14 -0.13 0.05 -0.04 2.28 2.02 2gjuB1 PRO 96 HB3 0.11 0.01 0.14 -0.04 2.02 2.24 2gjuB1 PRO 96 HG2 0.11 0.10 0.09 -0.04 2.03 2.29 2gjuB1 PRO 96 HG3 0.05 0.08 0.08 -0.04 2.03 2.20 2gjuB1 PRO 96 HD2 -0.07 0.09 0.17 -0.04 3.68 3.83 2gjuB1 PRO 96 HD3 0.01 0.20 0.20 -0.04 3.65 4.03 2gjuB1 ASP 97 H 0.00 0.15 0.21 -0.55 8.40 8.21 2gjuB1 ASP 97 HA -0.07 0.19 0.47 -0.75 4.63 4.47 2gjuB1 ASP 97 HB2 0.02 -0.05 0.21 -0.04 2.71 2.85 2gjuB1 ASP 97 HB3 -0.01 0.01 0.02 -0.04 2.70 2.69 2gjuB1 HIS 98 H 0.12 0.11 -0.05 -0.55 8.41 8.04 2gjuB1 HIS 98 HA -0.07 0.07 0.42 -0.75 4.63 4.29 2gjuB1 HIS 98 HB2 -0.08 -0.01 0.05 -0.04 3.26 3.19 2gjuB1 HIS 98 HB3 -0.04 -0.04 0.10 -0.04 3.20 3.18 2gjuB1 HIS 98 HD2 -0.16 0.02 -0.24 -0.04 6.97 6.54 2gjuB1 HIS 98 HE1 0.03 0.08 -0.00 -0.04 7.75 7.81 2gjuB1 LEU 99 H -0.76 0.16 -0.44 -0.55 8.37 6.79 2gjuB1 LEU 99 HA -0.45 0.08 0.43 -0.75 4.35 3.65 2gjuB1 LEU 99 HB2 -0.68 -0.04 0.03 -0.04 1.64 0.91 2gjuB1 LEU 99 HB3 -0.36 0.18 -0.02 -0.04 1.64 1.40 2gjuB1 LEU 99 HG -0.34 0.01 -0.12 -0.04 1.64 1.15 2gjuB1 LEU 99 HD13 -0.73 -0.03 0.02 -0.04 0.93 0.14 2gjuB1 LEU 99 HD23 -0.22 0.00 -0.02 -0.04 0.89 0.61 2gjuB1 LYS 100 H -0.21 0.40 -0.20 -0.55 8.42 7.85 2gjuB1 LYS 100 HA -0.18 0.04 0.37 -0.75 4.32 3.79 2gjuB1 LYS 100 HB2 -0.12 0.13 0.19 -0.04 1.87 2.04 2gjuB1 LYS 100 HB3 -0.13 -0.08 -0.05 -0.04 1.79 1.49 2gjuB1 LYS 100 HG2 -0.15 0.14 -0.05 -0.04 1.46 1.36 2gjuB1 LYS 100 HG3 -0.14 0.08 -0.03 -0.04 1.46 1.33 2gjuB1 LYS 100 HD2 -0.08 -0.13 0.05 -0.04 1.69 1.49 2gjuB1 LYS 100 HD3 -0.10 -0.10 0.08 -0.04 1.68 1.52 2gjuB1 LYS 100 HE2 -0.09 0.14 0.12 -0.04 2.99 3.13 2gjuB1 LYS 100 HE3 -0.08 0.18 0.06 -0.04 2.99 3.11 2gjuB1 ALA 101 H -0.11 0.38 -0.14 -0.55 8.40 7.98 2gjuB1 ALA 101 HA -0.05 0.02 0.40 -0.75 4.34 3.95 2gjuB1 ALA 101 HB3 -0.05 0.04 0.15 -0.04 1.41 1.51 2gjuB1 THR 102 H -0.12 0.53 0.02 -0.55 8.28 8.15 2gjuB1 THR 102 HA -0.03 0.01 0.46 -0.75 4.39 4.08 2gjuB1 THR 102 HB -0.13 0.05 0.06 -0.04 4.32 4.26 2gjuB1 THR 102 HG23 -0.15 0.00 0.12 -0.04 1.22 1.15 2gjuB1 LEU 103 H -0.14 0.66 -0.14 -0.55 8.37 8.20 2gjuB1 LEU 103 HA -0.03 -0.02 0.48 -0.75 4.35 4.02 2gjuB1 LEU 103 HB2 -0.16 0.13 0.17 -0.04 1.64 1.74 2gjuB1 LEU 103 HB3 -0.08 -0.06 -0.02 -0.04 1.64 1.44 2gjuB1 LEU 103 HG -0.30 0.12 0.09 -0.04 1.64 1.50 2gjuB1 LEU 103 HD13 -0.19 -0.02 -0.07 -0.04 0.93 0.61 2gjuB1 LEU 103 HD23 -0.14 -0.04 0.00 -0.04 0.89 0.67 2gjuB1 LYS 104 H -0.06 0.70 -0.04 -0.55 8.42 8.46 2gjuB1 LYS 104 HA 0.01 -0.03 0.47 -0.75 4.32 4.01 2gjuB1 LYS 104 HB2 -0.04 0.16 0.18 -0.04 1.87 2.14 2gjuB1 LYS 104 HB3 -0.02 -0.07 -0.01 -0.04 1.79 1.65 2gjuB1 LYS 104 HG2 -0.24 -0.04 0.06 -0.04 1.46 1.21 2gjuB1 LYS 104 HG3 -0.19 0.09 0.08 -0.04 1.46 1.40 2gjuB1 LYS 104 HD2 -0.11 -0.06 -0.09 -0.04 1.69 1.39 2gjuB1 LYS 104 HD3 -0.18 -0.05 -0.11 -0.04 1.68 1.30 2gjuB1 LYS 104 HE2 -0.12 -0.01 -0.20 -0.04 2.99 2.63 2gjuB1 LYS 104 HE3 -0.07 0.05 -0.07 -0.04 2.99 2.86 2gjuB1 TYR 105 H 0.14 0.61 -0.18 -0.55 8.29 8.30 2gjuB1 TYR 105 HA 0.03 -0.00 0.41 -0.75 4.56 4.24 2gjuB1 TYR 105 HB2 -0.03 0.04 0.11 -0.04 3.06 3.15 2gjuB1 TYR 105 HB3 -0.04 0.11 0.20 -0.04 2.98 3.21 2gjuB1 TYR 105 HD2 -0.03 0.05 -0.08 -0.04 7.15 7.05 2gjuB1 TYR 105 HE2 -0.05 -0.05 -0.03 -0.04 6.85 6.68 2gjuB1 THR 106 H 0.16 0.73 -0.17 -0.55 8.28 8.45 2gjuB1 THR 106 HA -0.10 -0.07 0.33 -0.75 4.39 3.80 2gjuB1 THR 106 HB 0.07 0.15 0.15 -0.04 4.32 4.65 2gjuB1 THR 106 HG23 0.02 -0.06 -0.15 -0.04 1.22 0.99 2gjuB1 TRP 107 H 0.22 0.81 -0.12 -0.55 7.97 8.34 2gjuB1 TRP 107 HA -0.02 -0.03 0.34 -0.75 4.62 4.15 2gjuB1 TRP 107 HB2 -0.00 0.07 0.12 -0.04 3.23 3.37 2gjuB1 TRP 107 HB3 -0.02 0.07 0.19 -0.04 3.23 3.43 2gjuB1 TRP 107 HD1 0.11 0.02 0.03 -0.04 7.22 7.34 2gjuB1 TRP 107 HE1 0.04 0.08 -0.09 -0.04 10.20 10.18 2gjuB1 TRP 107 HE3 -0.01 0.06 -0.27 -0.04 7.59 7.33 2gjuB1 TRP 107 HZ2 0.03 0.07 -0.17 -0.04 7.44 7.33 2gjuB1 TRP 107 HZ3 0.01 0.05 -0.19 -0.04 7.13 6.96 2gjuB1 TRP 107 HH2 0.03 0.18 -0.37 -0.04 7.19 6.99 2gjuB1 GLU 108 H 0.28 0.58 -0.08 -0.55 8.60 8.83 2gjuB1 GLU 108 HA -0.04 0.03 0.45 -0.75 4.29 3.97 2gjuB1 GLU 108 HB2 0.25 0.12 0.16 -0.04 2.09 2.58 2gjuB1 GLU 108 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 2gjuB1 GLU 108 HG2 0.12 -0.02 0.03 -0.04 2.34 2.42 2gjuB1 GLU 108 HG3 0.30 -0.01 0.06 -0.04 2.34 2.65 2gjuB1 LYS 109 H -0.24 0.66 -0.07 -0.55 8.42 8.22 2gjuB1 LYS 109 HA -0.21 0.02 0.40 -0.75 4.32 3.78 2gjuB1 LYS 109 HB2 -0.73 0.34 0.15 -0.04 1.87 1.59 2gjuB1 LYS 109 HB3 -0.33 -0.11 -0.02 -0.04 1.79 1.29 2gjuB1 LYS 109 HG2 -0.47 -0.01 0.01 -0.04 1.46 0.95 2gjuB1 LYS 109 HG3 -0.21 -0.08 0.06 -0.04 1.46 1.19 2gjuB1 LYS 109 HD2 -0.20 0.01 0.01 -0.04 1.69 1.47 2gjuB1 LYS 109 HD3 -0.45 0.05 0.03 -0.04 1.68 1.27 2gjuB1 LYS 109 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 2gjuB1 LYS 109 HE3 -0.08 -0.05 0.03 -0.04 2.99 2.86 2gjuB1 LEU 110 H -0.21 0.54 -0.34 -0.55 8.37 7.81 2gjuB1 LEU 110 HA -0.16 -0.09 0.39 -0.75 4.35 3.75 2gjuB1 LEU 110 HB2 -0.28 0.27 0.09 -0.04 1.64 1.68 2gjuB1 LEU 110 HB3 -0.20 -0.21 -0.11 -0.04 1.64 1.08 2gjuB1 LEU 110 HG -0.10 0.19 0.00 -0.04 1.64 1.68 2gjuB1 LEU 110 HD13 -0.07 -0.03 -0.22 -0.04 0.93 0.57 2gjuB1 LEU 110 HD23 -0.08 -0.05 -0.13 -0.04 0.89 0.58 2gjuB1 GLY 111 H -0.32 0.35 -0.27 -0.55 8.43 7.64 2gjuB1 GLY 111 HA2 -0.22 0.11 0.36 -0.51 4.01 3.75 2gjuB1 GLY 111 HA3 -0.15 0.06 0.49 -0.51 4.01 3.91 2gjuB1 HIS 112 H -0.04 0.17 0.16 -0.55 8.41 8.16 2gjuB1 HIS 112 HA -0.22 0.14 0.39 -0.75 4.63 4.18 2gjuB1 HIS 112 HB2 -0.10 0.07 0.16 -0.04 3.26 3.36 2gjuB1 HIS 112 HB3 -0.08 -0.06 0.15 -0.04 3.20 3.16 2gjuB1 HIS 112 HD2 -0.03 -0.03 -0.09 -0.04 6.97 6.77 2gjuB1 HIS 112 HE1 -0.05 0.02 0.02 -0.04 7.75 7.71 2gjuB1 GLU 113 H -0.05 0.09 -0.13 -0.55 8.60 7.96 2gjuB1 GLU 113 HA -0.15 0.08 0.39 -0.75 4.29 3.85 2gjuB1 GLU 113 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.10 2gjuB1 GLU 113 HB3 -0.07 0.05 0.06 -0.04 1.99 2.00 2gjuB1 GLU 113 HG2 -0.06 0.02 -0.16 -0.04 2.34 2.11 2gjuB1 GLU 113 HG3 -0.04 0.00 0.04 -0.04 2.34 2.30 2gjuB1 GLY 114 H -0.15 0.36 -0.36 -0.55 8.43 7.74 2gjuB1 GLY 114 HA2 -0.08 -0.00 0.45 -0.51 4.01 3.86 2gjuB1 GLY 114 HA3 -0.13 0.15 0.29 -0.51 4.01 3.80 2gjuB1 ARG 115 H -0.24 0.61 -0.17 -0.55 8.46 8.12 2gjuB1 ARG 115 HA -0.12 -0.03 0.37 -0.75 4.34 3.82 2gjuB1 ARG 115 HB2 -0.29 0.08 0.06 -0.04 1.90 1.71 2gjuB1 ARG 115 HB3 -0.18 0.04 -0.05 -0.04 1.80 1.57 2gjuB1 ARG 115 HG2 -0.39 -0.10 -0.04 -0.04 1.67 1.09 2gjuB1 ARG 115 HG3 -0.50 0.17 -0.06 -0.04 1.67 1.25 2gjuB1 ARG 115 HD2 -0.60 0.03 -0.09 -0.04 3.22 2.51 2gjuB1 ARG 115 HD3 -2.32 0.03 -0.07 -0.04 3.22 0.83 2gjuB1 GLU 116 H -0.26 0.59 -0.19 -0.55 8.60 8.18 2gjuB1 GLU 116 HA -0.16 0.06 0.43 -0.75 4.29 3.86 2gjuB1 GLU 116 HB2 -0.25 0.07 0.11 -0.04 2.09 1.98 2gjuB1 GLU 116 HB3 -0.15 -0.04 -0.01 -0.04 1.99 1.75 2gjuB1 GLU 116 HG2 -0.83 0.12 0.07 -0.04 2.34 1.66 2gjuB1 GLU 116 HG3 -0.61 -0.08 -0.02 -0.04 2.34 1.58 2gjuB1 TYR 117 H 0.02 0.32 -0.48 -0.55 8.29 7.60 2gjuB1 TYR 117 HA -0.07 0.04 0.40 -0.75 4.56 4.18 2gjuB1 TYR 117 HB2 -0.08 0.04 0.12 -0.04 3.06 3.11 2gjuB1 TYR 117 HB3 -0.08 0.22 0.19 -0.04 2.98 3.26 2gjuB1 TYR 117 HD2 -0.05 0.01 -0.13 -0.04 7.15 6.95 2gjuB1 TYR 117 HE2 -0.02 -0.04 -0.08 -0.04 6.85 6.67 2gjuB1 LEU 118 H 0.04 0.37 -0.19 -0.55 8.37 8.05 2gjuB1 LEU 118 HA -0.07 -0.03 0.43 -0.75 4.35 3.93 2gjuB1 LEU 118 HB2 -0.02 0.22 0.12 -0.04 1.64 1.92 2gjuB1 LEU 118 HB3 -0.01 -0.09 0.05 -0.04 1.64 1.55 2gjuB1 LEU 118 HG 0.08 0.23 0.05 -0.04 1.64 1.96 2gjuB1 LEU 118 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 2gjuB1 LEU 118 HD23 0.13 -0.06 -0.03 -0.04 0.89 0.89 2gjuB1 ARG 119 H -0.08 0.42 -0.24 -0.55 8.46 8.01 2gjuB1 ARG 119 HA -0.06 0.00 0.40 -0.75 4.34 3.93 2gjuB1 ARG 119 HB2 -0.09 0.08 0.14 -0.04 1.90 2.00 2gjuB1 ARG 119 HB3 -0.06 -0.06 0.08 -0.04 1.80 1.72 2gjuB1 ARG 119 HG2 -0.05 0.01 0.12 -0.04 1.67 1.70 2gjuB1 ARG 119 HG3 -0.07 0.25 0.10 -0.04 1.67 1.90 2gjuB1 ARG 119 HD2 -0.08 -0.11 -0.03 -0.04 3.22 2.95 2gjuB1 ARG 119 HD3 -0.05 -0.06 0.04 -0.04 3.22 3.11 2gjuB1 ASP 120 H -0.17 0.30 -0.51 -0.55 8.40 7.47 2gjuB1 ASP 120 HA -0.09 0.08 0.64 -0.75 4.63 4.50 2gjuB1 ASP 120 HB2 -0.23 0.11 0.10 -0.04 2.71 2.65 2gjuB1 ASP 120 HB3 -0.14 -0.08 0.08 -0.04 2.70 2.52 2gjuB1 LEU 121 H -0.17 0.33 -0.35 -0.55 8.37 7.63 2gjuB1 LEU 121 HA -0.16 0.09 0.52 -0.75 4.35 4.05 2gjuB1 LEU 121 HB2 -0.09 0.10 0.17 -0.04 1.64 1.78 2gjuB1 LEU 121 HB3 -0.08 -0.08 -0.04 -0.04 1.64 1.41 2gjuB1 LEU 121 HG -0.38 0.24 0.10 -0.04 1.64 1.57 2gjuB1 LEU 121 HD13 0.00 -0.06 -0.07 -0.04 0.93 0.76 2gjuB1 LEU 121 HD23 -0.24 -0.01 -0.12 -0.04 0.89 0.48 2gjuB1 PRO 122 HA -0.03 0.05 0.51 -0.51 4.44 4.46 2gjuB1 PRO 122 HB2 -0.06 0.05 0.03 -0.04 2.28 2.26 2gjuB1 PRO 122 HB3 -0.02 -0.03 0.20 -0.04 2.02 2.13 2gjuB1 PRO 122 HG2 -0.03 -0.00 0.16 -0.04 2.03 2.12 2gjuB1 PRO 122 HG3 -0.04 0.06 0.16 -0.04 2.03 2.17 2gjuB1 PRO 122 HD2 -0.06 0.41 0.38 -0.04 3.68 4.37 2gjuB1 PRO 122 HD3 -0.09 0.20 0.37 -0.04 3.65 4.09 2gjuB1 ILE 123 H -0.08 0.07 0.24 -0.55 8.25 7.93 2gjuB1 ILE 123 HA -0.16 0.12 0.84 -0.75 4.18 4.22 2gjuB1 ILE 123 HB -0.48 -0.01 0.16 -0.04 1.89 1.52 2gjuB1 ILE 123 HG12 0.16 -0.01 -0.01 -0.04 1.49 1.59 2gjuB1 ILE 123 HG13 -0.01 0.09 -0.01 -0.04 1.21 1.23 2gjuB1 ILE 123 HG23 -1.02 -0.01 -0.06 -0.04 0.93 -0.20 2gjuB1 ILE 123 HD13 0.08 -0.01 0.01 -0.04 0.88 0.92 2gjuB1 TYR 124 H -0.10 0.02 0.18 -0.55 8.29 7.84 2gjuB1 TYR 124 HA -0.31 0.33 1.07 -0.75 4.56 4.89 2gjuB1 TYR 124 HB2 -0.15 -0.03 0.07 -0.04 3.06 2.91 2gjuB1 TYR 124 HB3 -0.51 0.08 0.02 -0.04 2.98 2.53 2gjuB1 TYR 124 HD2 -0.11 0.04 0.03 -0.04 7.15 7.07 2gjuB1 TYR 124 HE2 0.03 0.02 -0.00 -0.04 6.85 6.85 2gjuB1 LEU 125 H -0.42 0.63 0.33 -0.55 8.37 8.36 2gjuB1 LEU 125 HA -0.18 0.16 0.78 -0.75 4.35 4.35 2gjuB1 LEU 125 HB2 -0.24 0.02 -0.15 -0.04 1.64 1.24 2gjuB1 LEU 125 HB3 -0.34 -0.10 0.15 -0.04 1.64 1.31 2gjuB1 LEU 125 HG -0.43 -0.00 -0.41 -0.04 1.64 0.75 2gjuB1 LEU 125 HD13 -0.29 0.01 -0.14 -0.04 0.93 0.47 2gjuB1 LEU 125 HD23 -0.81 -0.00 -0.20 -0.04 0.89 -0.17 2gjuB1 VAL 126 H -0.11 0.29 0.08 -0.55 8.24 7.95 2gjuB1 VAL 126 HA -0.08 0.33 0.99 -0.75 4.13 4.62 2gjuB1 VAL 126 HB 0.03 -0.02 0.14 -0.04 2.12 2.22 2gjuB1 VAL 126 HG13 0.21 0.01 -0.02 -0.04 0.97 1.13 2gjuB1 VAL 126 HG23 -0.02 -0.00 -0.22 -0.04 0.95 0.66 2gjuB1 ASP 127 H 0.02 0.60 0.26 -0.55 8.40 8.74 2gjuB1 ASP 127 HA 0.07 0.11 0.62 -0.75 4.63 4.68 2gjuB1 ASP 127 HB2 -0.01 0.01 -0.37 -0.04 2.71 2.30 2gjuB1 ASP 127 HB3 0.04 -0.01 -0.20 -0.04 2.70 2.48 2gjuB1 LYS 128 H 0.11 0.22 0.16 -0.55 8.42 8.36 2gjuB1 LYS 128 HA 0.11 0.27 0.90 -0.75 4.32 4.85 2gjuB1 LYS 128 HB2 0.07 -0.05 0.04 -0.04 1.87 1.88 2gjuB1 LYS 128 HB3 0.06 0.18 -0.24 -0.04 1.79 1.75 2gjuB1 LYS 128 HG2 0.09 0.00 -0.25 -0.04 1.46 1.26 2gjuB1 LYS 128 HG3 0.07 -0.06 -0.19 -0.04 1.46 1.23 2gjuB1 LYS 128 HD2 0.04 -0.04 -0.10 -0.04 1.69 1.55 2gjuB1 LYS 128 HD3 0.04 0.02 -0.07 -0.04 1.68 1.63 2gjuB1 LYS 128 HE2 0.04 -0.06 -0.62 -0.04 2.99 2.31 2gjuB1 LYS 128 HE3 0.05 -0.07 -0.34 -0.04 2.99 2.58 2gjuB1 ILE 129 H 0.10 0.82 -0.00 -0.55 8.25 8.62 2gjuB1 ILE 129 HA 0.06 0.12 0.77 -0.75 4.18 4.38 2gjuB1 ILE 129 HB 0.09 0.02 0.09 -0.04 1.89 2.05 2gjuB1 ILE 129 HG12 0.12 0.03 -0.14 -0.04 1.49 1.46 2gjuB1 ILE 129 HG13 0.25 -0.02 -0.35 -0.04 1.21 1.05 2gjuB1 ILE 129 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.78 2gjuB1 ILE 129 HD13 0.22 -0.01 -0.17 -0.04 0.88 0.88 2gjuB1 GLY 130 H 0.03 0.21 -0.14 -0.55 8.43 7.98 2gjuB1 GLY 130 HA2 0.01 0.03 0.32 -0.51 4.01 3.85 2gjuB1 GLY 130 HA3 0.01 0.27 0.80 -0.51 4.01 4.58 2gjuB1 LYS 131 H 0.01 0.23 0.18 -0.55 8.42 8.29 2gjuB1 LYS 131 HA 0.02 0.15 0.68 -0.75 4.32 4.42 2gjuB1 LYS 131 HB2 0.01 0.00 0.14 -0.04 1.87 1.99 2gjuB1 LYS 131 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 2gjuB1 LYS 131 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 2gjuB1 LYS 131 HG3 0.01 0.01 -0.25 -0.04 1.46 1.20 2gjuB1 LYS 131 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 2gjuB1 LYS 131 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 2gjuB1 LYS 131 HE2 0.00 0.06 0.01 -0.04 2.99 3.03 2gjuB1 LYS 131 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2gjuB1 ASN 132 H 0.04 0.19 -0.47 -0.55 8.53 7.75 2gjuB1 ASN 132 HA 0.05 0.14 0.76 -0.75 4.76 4.95 2gjuB1 ASN 132 HB2 0.06 0.11 0.07 -0.04 2.88 3.09 2gjuB1 ASN 132 HB3 0.07 0.02 -0.04 -0.04 2.79 2.80 2gjuB1 ASN 132 HD21 0.01 0.02 -0.08 -0.04 7.03 6.95 2gjuB1 ASN 132 HD22 0.03 0.25 0.04 -0.04 7.74 8.02 2gjuB1 GLU 133 H 0.07 0.18 0.22 -0.55 8.60 8.52 2gjuB1 GLU 133 HA 0.14 0.15 0.61 -0.75 4.29 4.43 2gjuB1 GLU 133 HB2 0.07 0.00 0.21 -0.04 2.09 2.33 2gjuB1 GLU 133 HB3 0.22 0.05 0.04 -0.04 1.99 2.26 2gjuB1 GLU 133 HG2 0.04 0.01 0.06 -0.04 2.34 2.40 2gjuB1 GLU 133 HG3 -0.02 0.04 0.05 -0.04 2.34 2.37 2gjuB1 ILE 134 H 0.19 0.83 0.46 -0.55 8.25 9.18 2gjuB1 ILE 134 HA 0.19 0.15 1.02 -0.75 4.18 4.78 2gjuB1 ILE 134 HB 0.07 0.08 -0.02 -0.04 1.89 1.97 2gjuB1 ILE 134 HG12 0.18 -0.03 -0.33 -0.04 1.49 1.27 2gjuB1 ILE 134 HG13 0.08 0.15 -0.16 -0.04 1.21 1.23 2gjuB1 ILE 134 HG23 0.14 0.00 -0.30 -0.04 0.93 0.73 2gjuB1 ILE 134 HD13 -0.24 0.00 -0.58 -0.04 0.88 0.02 2gjuB1 PHE 135 H 0.00 0.63 0.40 -0.55 8.34 8.82 2gjuB1 PHE 135 HA -0.34 0.37 1.05 -0.75 4.62 4.94 2gjuB1 PHE 135 HB2 -1.90 -0.02 -0.06 -0.04 3.15 1.13 2gjuB1 PHE 135 HB3 -0.52 -0.01 0.12 -0.04 3.06 2.61 2gjuB1 PHE 135 HD2 -0.37 -0.03 -0.11 -0.04 7.28 6.73 2gjuB1 PHE 135 HE2 -0.09 -0.05 -0.08 -0.04 7.38 7.12 2gjuB1 PHE 135 HZ -0.28 -0.03 -0.03 -0.04 7.32 6.94 2gjuB1 GLY 136 H -0.73 0.53 0.40 -0.55 8.43 8.08 2gjuB1 GLY 136 HA2 -0.08 0.30 1.06 -0.51 4.01 4.78 2gjuB1 GLY 136 HA3 -0.21 -0.04 0.33 -0.51 4.01 3.58 2gjuB1 VAL 137 H -0.04 0.77 0.35 -0.55 8.24 8.77 2gjuB1 VAL 137 HA -0.14 0.20 0.69 -0.75 4.13 4.12 2gjuB1 VAL 137 HB 0.09 0.07 -0.25 -0.04 2.12 1.98 2gjuB1 VAL 137 HG13 0.10 -0.00 -0.49 -0.04 0.97 0.53 2gjuB1 VAL 137 HG23 -0.13 0.02 0.05 -0.04 0.95 0.85 2gjuB1 TYR 138 H -0.01 0.23 0.21 -0.55 8.29 8.17 2gjuB1 TYR 138 HA -0.02 -0.01 0.52 -0.75 4.56 4.30 2gjuB1 TYR 138 HB2 0.00 0.04 0.22 -0.04 3.06 3.28 2gjuB1 TYR 138 HB3 -0.07 0.14 0.33 -0.04 2.98 3.34 2gjuB1 TYR 138 HD2 0.05 0.18 0.04 -0.04 7.15 7.38 2gjuB1 TYR 138 HE2 0.02 0.13 -0.01 -0.04 6.85 6.95 2gjuB1 GLY 139 H 0.05 0.58 0.26 -0.55 8.43 8.78 2gjuB1 GLY 139 HA2 -0.29 0.04 0.68 -0.51 4.01 3.93 2gjuB1 GLY 139 HA3 -0.00 0.06 0.28 -0.51 4.01 3.84 2gjuB1 SER 140 H 0.01 0.31 -0.09 -0.55 8.46 8.15 2gjuB1 SER 140 HA 0.02 0.23 0.36 -0.75 4.49 4.35 2gjuB1 SER 140 HB2 0.01 0.09 -0.03 -0.04 3.95 3.97 2gjuB1 SER 140 HB3 0.01 0.07 -0.52 -0.04 3.93 3.45 2gjuB1 PRO 141 HA 0.14 0.08 0.31 -0.51 4.44 4.46 2gjuB1 PRO 141 HB2 -0.03 0.04 -0.03 -0.04 2.28 2.21 2gjuB1 PRO 141 HB3 -0.07 0.07 -0.03 -0.04 2.02 1.95 2gjuB1 PRO 141 HG2 -0.00 0.21 -0.03 -0.04 2.03 2.16 2gjuB1 PRO 141 HG3 0.07 0.04 -0.07 -0.04 2.03 2.03 2gjuB1 PRO 141 HD2 0.01 0.10 0.10 -0.04 3.68 3.85 2gjuB1 PRO 141 HD3 0.05 0.16 0.02 -0.04 3.65 3.84 2gjuB1 VAL 142 H 0.01 0.06 -0.34 -0.55 8.24 7.41 2gjuB1 VAL 142 HA 0.00 0.15 0.44 -0.75 4.13 3.97 2gjuB1 VAL 142 HB -0.00 -0.06 -0.02 -0.04 2.12 2.00 2gjuB1 VAL 142 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 2gjuB1 VAL 142 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.87 2gjuB1 ASN 143 H 0.03 0.07 -0.42 -0.55 8.53 7.67 2gjuB1 ASN 143 HA 0.04 0.24 0.68 -0.75 4.76 4.96 2gjuB1 ASN 143 HB2 0.04 0.12 -0.23 -0.04 2.88 2.77 2gjuB1 ASN 143 HB3 0.05 -0.12 0.10 -0.04 2.79 2.78 2gjuB1 ASN 143 HD21 0.08 0.02 -0.01 -0.04 7.03 7.08 2gjuB1 ASN 143 HD22 0.05 0.08 -0.04 -0.04 7.74 7.79 2gjuB1 PRO 144 HA -0.10 0.02 0.44 -0.51 4.44 4.29 2gjuB1 PRO 144 HB2 -0.69 -0.02 0.09 -0.04 2.28 1.62 2gjuB1 PRO 144 HB3 -0.56 0.05 0.09 -0.04 2.02 1.56 2gjuB1 PRO 144 HG2 0.06 0.06 0.05 -0.04 2.03 2.16 2gjuB1 PRO 144 HG3 0.15 0.13 0.04 -0.04 2.03 2.31 2gjuB1 PRO 144 HD2 0.01 0.05 0.14 -0.04 3.68 3.84 2gjuB1 PRO 144 HD3 0.06 0.33 -0.14 -0.04 3.65 3.85 2gjuB1 PHE 145 H 0.01 0.09 -0.12 -0.55 8.34 7.77 2gjuB1 PHE 145 HA 0.24 0.16 1.02 -0.75 4.62 5.29 2gjuB1 PHE 145 HB2 0.05 0.02 0.06 -0.04 3.15 3.24 2gjuB1 PHE 145 HB3 0.04 -0.00 0.03 -0.04 3.06 3.08 2gjuB1 PHE 145 HD2 -0.06 -0.06 -0.12 -0.04 7.28 7.00 2gjuB1 PHE 145 HE2 -0.09 0.07 -0.19 -0.04 7.38 7.13 2gjuB1 PHE 145 HZ -0.11 0.08 -0.07 -0.04 7.32 7.18 2gjuB1 ASP 146 H 0.18 -0.01 -0.01 -0.55 8.40 8.00 2gjuB1 ASP 146 HA 0.18 0.22 0.81 -0.75 4.63 5.08 2gjuB1 ASP 146 HB2 0.11 -0.02 0.03 -0.04 2.71 2.78 2gjuB1 ASP 146 HB3 0.10 0.04 0.06 -0.04 2.70 2.86 2gjuB1 GLY 147 H 0.09 0.26 -0.08 -0.55 8.43 8.16 2gjuB1 GLY 147 HA2 0.05 0.02 0.36 -0.51 4.01 3.93 2gjuB1 GLY 147 HA3 0.04 -0.02 0.22 -0.51 4.01 3.74 2gjuB1 GLU 148 H 0.04 0.15 0.09 -0.55 8.60 8.33 2gjuB1 GLU 148 HA -0.01 0.20 0.92 -0.75 4.29 4.65 2gjuB1 GLU 148 HB2 0.03 0.05 -0.15 -0.04 2.09 1.99 2gjuB1 GLU 148 HB3 0.05 -0.06 0.05 -0.04 1.99 1.99 2gjuB1 GLU 148 HG2 0.04 0.01 -0.53 -0.04 2.34 1.82 2gjuB1 GLU 148 HG3 -0.00 0.08 -0.07 -0.04 2.34 2.30 2gjuB1 ILE 149 H 0.03 0.23 0.00 -0.55 8.25 7.96 2gjuB1 ILE 149 HA 0.19 0.08 0.79 -0.75 4.18 4.48 2gjuB1 ILE 149 HB 0.10 0.01 0.05 -0.04 1.89 2.01 2gjuB1 ILE 149 HG12 0.04 -0.01 -0.09 -0.04 1.49 1.38 2gjuB1 ILE 149 HG13 0.04 -0.08 -0.29 -0.04 1.21 0.84 2gjuB1 ILE 149 HG23 0.32 0.02 -0.18 -0.04 0.93 1.04 2gjuB1 ILE 149 HD13 0.05 0.00 -0.04 -0.04 0.88 0.86 2gjuB1 LEU 150 H 0.31 0.08 0.08 -0.55 8.37 8.29 2gjuB1 LEU 150 HA 0.08 0.20 0.55 -0.75 4.35 4.42 2gjuB1 LEU 150 HB2 -0.28 -0.09 0.02 -0.04 1.64 1.25 2gjuB1 LEU 150 HB3 -0.07 0.14 0.06 -0.04 1.64 1.73 2gjuB1 LEU 150 HG 0.09 -0.02 -0.04 -0.04 1.64 1.63 2gjuB1 LEU 150 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.77 2gjuB1 LEU 150 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 2gjuB1 PRO 151 HA 0.19 0.08 0.66 -0.51 4.44 4.86 2gjuB1 PRO 151 HB2 -0.01 0.00 0.05 -0.04 2.28 2.28 2gjuB1 PRO 151 HB3 0.11 0.08 0.01 -0.04 2.02 2.17 2gjuB1 PRO 151 HG2 -0.05 -0.02 -0.07 -0.04 2.03 1.85 2gjuB1 PRO 151 HG3 0.13 0.15 0.05 -0.04 2.03 2.32 2gjuB1 PRO 151 HD2 0.04 0.03 0.21 -0.04 3.68 3.91 2gjuB1 PRO 151 HD3 0.11 0.27 0.23 -0.04 3.65 4.22 2gjuB1 ASP 152 H 0.06 0.14 0.12 -0.55 8.40 8.17 2gjuB1 ASP 152 HA 0.02 0.01 0.32 -0.75 4.63 4.22 2gjuB1 ASP 152 HB2 -0.07 0.23 -0.06 -0.04 2.71 2.77 2gjuB1 ASP 152 HB3 -0.05 -0.05 0.17 -0.04 2.70 2.73 2gjuB1 GLN 153 H 0.24 0.05 -0.32 -0.55 8.47 7.90 2gjuB1 GLN 153 HA -0.14 0.21 0.78 -0.75 4.36 4.45 2gjuB1 GLN 153 HB2 -0.76 -0.03 -0.07 -0.04 2.15 1.25 2gjuB1 GLN 153 HB3 -0.62 -0.05 0.07 -0.04 2.02 1.38 2gjuB1 GLN 153 HG2 -0.37 0.12 -0.48 -0.04 2.40 1.63 2gjuB1 GLN 153 HG3 -1.71 -0.06 -0.10 -0.04 2.39 0.47 2gjuB1 GLN 153 HE21 -0.17 -0.06 -0.09 -0.04 6.97 6.61 2gjuB1 GLN 153 HE22 -0.17 0.41 -0.20 -0.04 7.69 7.68 2gjuB1 PRO 154 HA 0.06 0.13 0.49 -0.51 4.44 4.61 2gjuB1 PRO 154 HB2 0.03 -0.13 0.06 -0.04 2.28 2.19 2gjuB1 PRO 154 HB3 0.03 0.05 0.15 -0.04 2.02 2.20 2gjuB1 PRO 154 HG2 -0.02 0.06 0.09 -0.04 2.03 2.12 2gjuB1 PRO 154 HG3 -0.01 0.11 0.08 -0.04 2.03 2.17 2gjuB1 PRO 154 HD2 -0.11 0.05 0.20 -0.04 3.68 3.78 2gjuB1 PRO 154 HD3 -0.10 0.25 0.23 -0.04 3.65 3.98 2gjuB1 THR 155 H 0.10 0.19 0.19 -0.55 8.28 8.21 2gjuB1 THR 155 HA 0.29 0.13 0.38 -0.75 4.39 4.44 2gjuB1 THR 155 HB 0.07 -0.04 0.15 -0.04 4.32 4.46 2gjuB1 THR 155 HG23 0.08 0.03 0.02 -0.04 1.22 1.31 2gjuB1 SER 156 H 0.07 0.09 -0.23 -0.55 8.46 7.84 2gjuB1 SER 156 HA 0.06 0.05 0.35 -0.75 4.49 4.20 2gjuB1 SER 156 HB2 0.04 0.05 0.03 -0.04 3.95 4.03 2gjuB1 SER 156 HB3 0.04 0.01 0.08 -0.04 3.93 4.02 2gjuB1 TYR 157 H 0.08 0.33 -0.39 -0.55 8.29 7.76 2gjuB1 TYR 157 HA -0.11 0.06 0.43 -0.75 4.56 4.19 2gjuB1 TYR 157 HB2 -0.19 -0.05 0.07 -0.04 3.06 2.85 2gjuB1 TYR 157 HB3 -0.49 0.22 0.03 -0.04 2.98 2.71 2gjuB1 TYR 157 HD2 -0.91 -0.00 -0.11 -0.04 7.15 6.08 2gjuB1 TYR 157 HE2 -0.11 0.06 -0.01 -0.04 6.85 6.74 2gjuB1 TYR 158 H 0.00 0.30 -0.15 -0.55 8.29 7.89 2gjuB1 TYR 158 HA -0.04 0.08 0.46 -0.75 4.56 4.31 2gjuB1 TYR 158 HB2 0.09 0.07 0.03 -0.04 3.06 3.21 2gjuB1 TYR 158 HB3 0.08 0.02 -0.00 -0.04 2.98 3.03 2gjuB1 TYR 158 HD2 0.12 -0.02 -0.10 -0.04 7.15 7.12 2gjuB1 TYR 158 HE2 0.15 0.23 -0.07 -0.04 6.85 7.12 2gjuB1 GLU 159 H 0.12 0.50 -0.18 -0.55 8.60 8.50 2gjuB1 GLU 159 HA 0.19 0.01 0.37 -0.75 4.29 4.10 2gjuB1 GLU 159 HB2 0.09 0.06 0.08 -0.04 2.09 2.28 2gjuB1 GLU 159 HB3 0.09 0.10 0.11 -0.04 1.99 2.25 2gjuB1 GLU 159 HG2 0.28 0.04 -0.12 -0.04 2.34 2.51 2gjuB1 GLU 159 HG3 -0.00 -0.17 0.07 -0.04 2.34 2.19 2gjuB1 ALA 160 H 0.01 0.46 -0.21 -0.55 8.40 8.11 2gjuB1 ALA 160 HA 0.02 0.02 0.39 -0.75 4.34 4.01 2gjuB1 ALA 160 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 2gjuB1 ILE 161 H -0.08 0.22 -0.49 -0.55 8.25 7.36 2gjuB1 ILE 161 HA -0.09 0.04 0.50 -0.75 4.18 3.88 2gjuB1 ILE 161 HB -0.06 0.08 0.12 -0.04 1.89 1.99 2gjuB1 ILE 161 HG12 -0.19 -0.08 -0.02 -0.04 1.49 1.17 2gjuB1 ILE 161 HG13 -0.36 0.03 -0.02 -0.04 1.21 0.82 2gjuB1 ILE 161 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 2gjuB1 ILE 161 HD13 -0.56 -0.01 -0.06 -0.04 0.88 0.21 2gjuB1 MET 162 H 0.06 0.40 -0.21 -0.55 8.47 8.17 2gjuB1 MET 162 HA 0.03 0.07 0.35 -0.75 4.52 4.22 2gjuB1 MET 162 HB2 0.13 0.04 -0.10 -0.04 2.15 2.18 2gjuB1 MET 162 HB3 0.22 -0.05 -0.05 -0.04 2.03 2.10 2gjuB1 MET 162 HG2 0.16 -0.05 -0.67 -0.04 2.63 2.03 2gjuB1 MET 162 HG3 0.13 0.07 -0.40 -0.04 2.56 2.32 2gjuB1 MET 162 HE3 0.12 0.06 -0.30 -0.04 2.10 1.94 2gjuB1 ARG 163 H -0.06 0.39 -0.22 -0.55 8.46 8.01 2gjuB1 ARG 163 HA -0.85 -0.01 0.31 -0.75 4.34 3.04 2gjuB1 ARG 163 HB2 -0.31 0.06 0.10 -0.04 1.90 1.71 2gjuB1 ARG 163 HB3 -0.22 0.12 0.04 -0.04 1.80 1.69 2gjuB1 ARG 163 HG2 -0.36 -0.01 -0.15 -0.04 1.67 1.11 2gjuB1 ARG 163 HG3 -1.12 -0.03 0.02 -0.04 1.67 0.50 2gjuB1 ARG 163 HD2 -0.06 -0.03 -0.03 -0.04 3.22 3.07 2gjuB1 ARG 163 HD3 -0.12 0.02 -0.03 -0.04 3.22 3.05 2gjuB1 PRO 164 HA -0.13 0.05 0.47 -0.51 4.44 4.31 2gjuB1 PRO 164 HB2 -0.10 0.04 -0.10 -0.04 2.28 2.08 2gjuB1 PRO 164 HB3 -0.09 -0.02 0.06 -0.04 2.02 1.93 2gjuB1 PRO 164 HG2 -0.08 0.01 -0.00 -0.04 2.03 1.92 2gjuB1 PRO 164 HG3 -0.10 -0.03 -0.02 -0.04 2.03 1.85 2gjuB1 PRO 164 HD2 -0.09 0.35 -0.40 -0.04 3.68 3.50 2gjuB1 PRO 164 HD3 -0.13 0.15 -0.05 -0.04 3.65 3.58 2gjuB1 VAL 165 H -0.10 0.64 -0.54 -0.55 8.24 7.69 2gjuB1 VAL 165 HA -0.06 0.11 0.79 -0.75 4.13 4.21 2gjuB1 VAL 165 HB -0.07 -0.07 0.14 -0.04 2.12 2.07 2gjuB1 VAL 165 HG13 -0.37 -0.02 -0.18 -0.04 0.97 0.36 2gjuB1 VAL 165 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.84 2gjuB1 LYS 166 H -0.11 0.36 -0.12 -0.55 8.42 8.00 2gjuB1 LYS 166 HA 0.07 0.33 0.41 -0.75 4.32 4.37 2gjuB1 LYS 166 HB2 0.14 -0.03 0.17 -0.04 1.87 2.10 2gjuB1 LYS 166 HB3 -0.26 -0.02 0.16 -0.04 1.79 1.63 2gjuB1 LYS 166 HG2 -0.12 0.01 0.02 -0.04 1.46 1.32 2gjuB1 LYS 166 HG3 -0.03 -0.04 -0.25 -0.04 1.46 1.10 2gjuB1 LYS 166 HD2 0.03 -0.05 0.01 -0.04 1.69 1.63 2gjuB1 LYS 166 HD3 -0.36 0.05 0.06 -0.04 1.68 1.39 2gjuB1 LYS 166 HE2 -0.07 -0.00 -0.03 -0.04 2.99 2.84 2gjuB1 LYS 166 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.88 2gjuB1 GLU 167 H -0.09 0.02 -0.57 -0.55 8.60 7.41 2gjuB1 GLU 167 HA -0.12 0.06 0.51 -0.75 4.29 3.99 2gjuB1 GLU 167 HB2 -0.19 -0.04 0.03 -0.04 2.09 1.84 2gjuB1 GLU 167 HB3 -0.44 -0.00 -0.03 -0.04 1.99 1.48 2gjuB1 GLU 167 HG2 -0.44 0.02 -0.07 -0.04 2.34 1.81 2gjuB1 GLU 167 HG3 -0.20 -0.03 0.05 -0.04 2.34 2.12 2gjuB1 TYR 168 H 0.09 0.49 -0.26 -0.55 8.29 8.05 2gjuB1 TYR 168 HA 0.03 0.08 0.78 -0.75 4.56 4.70 2gjuB1 TYR 168 HB2 0.04 0.12 -0.05 -0.04 3.06 3.12 2gjuB1 TYR 168 HB3 0.08 -0.02 -0.09 -0.04 2.98 2.91 2gjuB1 TYR 168 HD2 -0.02 0.08 -0.20 -0.04 7.15 6.96 2gjuB1 TYR 168 HE2 -0.10 -0.01 -0.05 -0.04 6.85 6.65 2gjuB1 GLU 169 H 0.16 0.49 0.28 -0.55 8.60 9.00 2gjuB1 GLU 169 HA 0.09 0.11 0.50 -0.75 4.29 4.24 2gjuB1 GLU 169 HB2 0.10 0.08 0.07 -0.04 2.09 2.30 2gjuB1 GLU 169 HB3 0.07 -0.05 0.03 -0.04 1.99 2.00 2gjuB1 GLU 169 HG2 0.06 -0.03 0.14 -0.04 2.34 2.47 2gjuB1 GLU 169 HG3 0.05 -0.07 0.05 -0.04 2.34 2.33 2gjuB1 MET 170 H 0.16 0.25 0.08 -0.55 8.47 8.41 2gjuB1 MET 170 HA 0.09 0.26 0.90 -0.75 4.52 5.01 2gjuB1 MET 170 HB2 0.08 0.02 -0.22 -0.04 2.15 1.99 2gjuB1 MET 170 HB3 0.10 -0.07 -0.03 -0.04 2.03 1.99 2gjuB1 MET 170 HG2 0.08 -0.01 -0.42 -0.04 2.63 2.24 2gjuB1 MET 170 HG3 0.07 0.06 -0.09 -0.04 2.56 2.55 2gjuB1 MET 170 HE3 0.04 0.00 -0.09 -0.04 2.10 2.01 2gjuB1 LEU 171 H 0.08 0.81 0.36 -0.55 8.37 9.08 2gjuB1 LEU 171 HA 0.09 0.25 0.98 -0.75 4.35 4.91 2gjuB1 LEU 171 HB2 0.08 0.04 -0.04 -0.04 1.64 1.68 2gjuB1 LEU 171 HB3 0.08 -0.02 0.12 -0.04 1.64 1.77 2gjuB1 LEU 171 HG 0.08 -0.04 -0.39 -0.04 1.64 1.24 2gjuB1 LEU 171 HD13 0.16 0.02 -0.13 -0.04 0.93 0.94 2gjuB1 LEU 171 HD23 0.06 -0.02 -0.15 -0.04 0.89 0.74 2gjuB1 LEU 172 H 0.03 0.70 0.43 -0.55 8.37 8.99 2gjuB1 LEU 172 HA 0.06 0.37 1.08 -0.75 4.35 5.10 2gjuB1 LEU 172 HB2 -0.02 -0.10 0.11 -0.04 1.64 1.59 2gjuB1 LEU 172 HB3 0.06 0.02 -0.03 -0.04 1.64 1.64 2gjuB1 LEU 172 HG 0.06 0.01 -0.26 -0.04 1.64 1.40 2gjuB1 LEU 172 HD13 0.13 -0.02 -0.18 -0.04 0.93 0.81 2gjuB1 LEU 172 HD23 0.10 0.02 -0.19 -0.04 0.89 0.78 2gjuB1 VAL 173 H 0.05 0.71 0.41 -0.55 8.24 8.86 2gjuB1 VAL 173 HA -0.00 0.40 1.03 -0.75 4.13 4.80 2gjuB1 VAL 173 HB -0.03 0.02 0.06 -0.04 2.12 2.14 2gjuB1 VAL 173 HG13 0.04 -0.02 -0.33 -0.04 0.97 0.62 2gjuB1 VAL 173 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.81 2gjuB1 ALA 174 H -0.12 0.51 0.43 -0.55 8.40 8.67 2gjuB1 ALA 174 HA -0.00 0.16 1.00 -0.75 4.34 4.75 2gjuB1 ALA 174 HB3 -0.03 -0.04 0.13 -0.04 1.41 1.44 2gjuB1 SER 175 H -0.27 0.41 0.36 -0.55 8.46 8.41 2gjuB1 SER 175 HA -0.26 -0.04 0.34 -0.75 4.49 3.78 2gjuB1 SER 175 HB2 -0.10 -0.10 0.19 -0.04 3.95 3.89 2gjuB1 SER 175 HB3 -0.31 0.08 0.33 -0.04 3.93 3.99 2gjuB1 PRO 176 HA 0.07 0.18 0.51 -0.51 4.44 4.69 2gjuB1 PRO 176 HB2 0.06 0.02 -0.05 -0.04 2.28 2.27 2gjuB1 PRO 176 HB3 0.11 -0.04 -0.09 -0.04 2.02 1.95 2gjuB1 PRO 176 HG2 0.08 -0.02 -0.16 -0.04 2.03 1.88 2gjuB1 PRO 176 HG3 0.12 0.16 -0.13 -0.04 2.03 2.13 2gjuB1 PRO 176 HD2 0.00 0.12 -0.48 -0.04 3.68 3.28 2gjuB1 PRO 176 HD3 -0.01 0.01 -0.02 -0.04 3.65 3.58 2gjuB1 ARG 177 H -0.03 0.45 -0.28 -0.55 8.46 8.04 2gjuB1 ARG 177 HA -0.08 0.03 0.12 -0.75 4.34 3.66 2gjuB1 ARG 177 HB2 -0.19 0.15 -0.21 -0.04 1.90 1.60 2gjuB1 ARG 177 HB3 -0.32 -0.04 0.18 -0.04 1.80 1.58 2gjuB1 ARG 177 HG2 -0.11 0.04 0.01 -0.04 1.67 1.57 2gjuB1 ARG 177 HG3 -0.16 0.10 -0.11 -0.04 1.67 1.46 2gjuB1 ARG 177 HD2 -0.40 0.13 0.03 -0.04 3.22 2.93 2gjuB1 ARG 177 HD3 -0.33 -0.16 -0.00 -0.04 3.22 2.69 2gjuB1 TYR 178 H 0.08 0.16 -0.70 -0.55 8.29 7.27 2gjuB1 TYR 178 HA -0.03 0.13 0.72 -0.75 4.56 4.63 2gjuB1 TYR 178 HB2 -0.04 -0.01 -0.08 -0.04 3.06 2.88 2gjuB1 TYR 178 HB3 -0.08 0.04 -0.02 -0.04 2.98 2.88 2gjuB1 TYR 178 HD2 -0.03 0.08 0.02 -0.04 7.15 7.19 2gjuB1 TYR 178 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.76 2gjuB1 PRO 179 HA -0.27 0.26 0.31 -0.51 4.44 4.23 2gjuB1 PRO 179 HB2 -0.77 -0.05 0.03 -0.04 2.28 1.46 2gjuB1 PRO 179 HB3 -2.57 0.04 -0.02 -0.04 2.02 -0.58 2gjuB1 PRO 179 HG2 -0.28 0.01 0.02 -0.04 2.03 1.75 2gjuB1 PRO 179 HG3 -0.21 0.15 -0.06 -0.04 2.03 1.86 2gjuB1 PRO 179 HD2 0.01 0.08 0.17 -0.04 3.68 3.89 2gjuB1 PRO 179 HD3 0.02 0.12 0.15 -0.04 3.65 3.90 2gjuB1 LEU 180 H 0.06 0.57 0.37 -0.55 8.37 8.83 2gjuB1 LEU 180 HA -0.07 0.08 0.78 -0.75 4.35 4.38 2gjuB1 LEU 180 HB2 -0.01 0.09 -0.12 -0.04 1.64 1.56 2gjuB1 LEU 180 HB3 0.02 -0.09 0.10 -0.04 1.64 1.64 2gjuB1 LEU 180 HG -0.17 0.08 -0.17 -0.04 1.64 1.33 2gjuB1 LEU 180 HD13 -0.33 -0.04 0.04 -0.04 0.93 0.57 2gjuB1 LEU 180 HD23 -0.11 -0.00 -0.19 -0.04 0.89 0.55 2gjuB1 ASP 181 H -0.02 0.16 -0.02 -0.55 8.40 7.97 2gjuB1 ASP 181 HA 0.07 0.19 0.67 -0.75 4.63 4.81 2gjuB1 ASP 181 HB2 0.33 0.05 -0.16 -0.04 2.71 2.89 2gjuB1 ASP 181 HB3 0.16 -0.03 0.13 -0.04 2.70 2.92 2gjuB1 ALA 182 H -0.11 0.67 0.19 -0.55 8.40 8.61 2gjuB1 ALA 182 HA -0.06 0.14 1.00 -0.75 4.34 4.67 2gjuB1 ALA 182 HB3 -0.36 -0.00 0.08 -0.04 1.41 1.08 2gjuB1 MET 183 H 0.01 0.16 0.19 -0.55 8.47 8.28 2gjuB1 MET 183 HA 0.03 0.16 0.72 -0.75 4.52 4.67 2gjuB1 MET 183 HB2 0.02 0.02 0.03 -0.04 2.15 2.19 2gjuB1 MET 183 HB3 0.02 -0.05 0.11 -0.04 2.03 2.07 2gjuB1 MET 183 HG2 0.01 -0.02 -0.04 -0.04 2.63 2.54 2gjuB1 MET 183 HG3 0.01 -0.02 -0.21 -0.04 2.56 2.29 2gjuB1 MET 183 HE3 0.02 -0.00 -0.02 -0.04 2.10 2.05 2gjuB1 THR 184 H 0.04 0.48 0.19 -0.55 8.28 8.45 2gjuB1 THR 184 HA 0.02 0.13 0.80 -0.75 4.39 4.59 2gjuB1 THR 184 HB 0.06 -0.12 0.13 -0.04 4.32 4.34 2gjuB1 THR 184 HG23 0.14 0.05 -0.41 -0.04 1.22 0.96 2gjuB1 MET 185 H -0.14 0.13 0.14 -0.55 8.47 8.05 2gjuB1 MET 185 HA -0.11 0.11 0.42 -0.75 4.52 4.19 2gjuB1 MET 185 HB2 -0.26 0.05 0.12 -0.04 2.15 2.02 2gjuB1 MET 185 HB3 -0.19 -0.03 0.12 -0.04 2.03 1.88 2gjuB1 MET 185 HG2 -0.51 -0.08 0.06 -0.04 2.63 2.06 2gjuB1 MET 185 HG3 -1.45 0.10 -0.25 -0.04 2.56 0.92 2gjuB1 MET 185 HE3 -0.12 -0.01 -0.01 -0.04 2.10 1.92 2gjuB1 TYR 186 H -0.06 -0.04 -0.44 -0.55 8.29 7.20 2gjuB1 TYR 186 HA 0.01 0.25 0.90 -0.75 4.56 4.97 2gjuB1 TYR 186 HB2 0.02 -0.04 -0.20 -0.04 3.06 2.81 2gjuB1 TYR 186 HB3 0.01 0.07 0.01 -0.04 2.98 3.04 2gjuB1 TYR 186 HD2 0.01 0.10 -0.01 -0.04 7.15 7.21 2gjuB1 TYR 186 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.73 2gjuB1 GLY 187 H 0.06 0.28 -0.20 -0.55 8.43 8.03 2gjuB1 GLY 187 HA2 0.07 0.03 0.34 -0.51 4.01 3.93 2gjuB1 GLY 187 HA3 0.11 0.39 0.86 -0.51 4.01 4.86 2gjuB1 ARG 188 H 0.07 0.72 0.35 -0.55 8.46 9.05 2gjuB1 ARG 188 HA 0.05 0.26 1.09 -0.75 4.34 4.99 2gjuB1 ARG 188 HB2 0.05 -0.04 0.02 -0.04 1.90 1.89 2gjuB1 ARG 188 HB3 0.03 -0.02 -0.12 -0.04 1.80 1.65 2gjuB1 ARG 188 HG2 0.04 -0.11 0.00 -0.04 1.67 1.56 2gjuB1 ARG 188 HG3 0.05 0.08 0.06 -0.04 1.67 1.82 2gjuB1 ARG 188 HD2 0.03 -0.10 -0.09 -0.04 3.22 3.01 2gjuB1 ARG 188 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 2gjuB1 VAL 189 H 0.02 0.62 0.32 -0.55 8.24 8.65 2gjuB1 VAL 189 HA 0.06 0.18 0.88 -0.75 4.13 4.50 2gjuB1 VAL 189 HB -0.05 -0.11 0.16 -0.04 2.12 2.08 2gjuB1 VAL 189 HG13 0.11 -0.00 -0.17 -0.04 0.97 0.86 2gjuB1 VAL 189 HG23 0.14 0.01 -0.12 -0.04 0.95 0.94 2gjuB1 VAL 190 H 0.06 0.90 0.38 -0.55 8.24 9.03 2gjuB1 VAL 190 HA 0.07 0.26 1.06 -0.75 4.13 4.76 2gjuB1 VAL 190 HB 0.08 -0.02 -0.03 -0.04 2.12 2.11 2gjuB1 VAL 190 HG13 0.13 0.03 -0.17 -0.04 0.97 0.92 2gjuB1 VAL 190 HG23 0.06 -0.02 -0.30 -0.04 0.95 0.64 2gjuB1 CYS 191 H 0.15 0.49 0.34 -0.55 8.50 8.93 2gjuB1 CYS 191 HA 0.10 0.39 0.96 -0.75 4.58 5.27 2gjuB1 CYS 191 HB2 0.06 -0.03 -0.06 -0.04 2.97 2.90 2gjuB1 CYS 191 HB3 0.07 0.04 0.16 -0.04 2.97 3.20 2gjuB1 PRO 192 HA 0.39 0.04 0.38 -0.51 4.44 4.75 2gjuB1 PRO 192 HB2 0.21 0.05 0.07 -0.04 2.28 2.57 2gjuB1 PRO 192 HB3 0.17 -0.05 -0.01 -0.04 2.02 2.09 2gjuB1 PRO 192 HG2 0.15 0.22 -0.13 -0.04 2.03 2.22 2gjuB1 PRO 192 HG3 0.15 -0.04 -0.36 -0.04 2.03 1.73 2gjuB1 PRO 192 HD2 0.10 0.26 0.23 -0.04 3.68 4.23 2gjuB1 PRO 192 HD3 0.13 0.09 0.03 -0.04 3.65 3.85 2gjuB1 GLY 193 H 0.11 0.06 -0.52 -0.55 8.43 7.53 2gjuB1 GLY 193 HA2 0.03 -0.07 -0.35 -0.51 4.01 3.11 2gjuB1 GLY 193 HA3 0.08 0.19 0.54 -0.51 4.01 4.31 2gjuB1 SER 194 H 0.09 0.21 0.08 -0.55 8.46 8.30 2gjuB1 SER 194 HA 0.10 0.19 0.97 -0.75 4.49 5.00 2gjuB1 SER 194 HB2 -0.06 0.02 0.06 -0.04 3.95 3.93 2gjuB1 SER 194 HB3 0.04 0.03 0.13 -0.04 3.93 4.09 2gjuB1 ILE 195 H 0.15 0.64 0.27 -0.55 8.25 8.76 2gjuB1 ILE 195 HA 0.17 0.02 0.59 -0.75 4.18 4.20 2gjuB1 ILE 195 HB 0.10 -0.01 -0.20 -0.04 1.89 1.73 2gjuB1 ILE 195 HG12 0.15 0.13 0.01 -0.04 1.49 1.74 2gjuB1 ILE 195 HG13 0.07 -0.13 -0.09 -0.04 1.21 1.03 2gjuB1 ILE 195 HG23 -0.01 -0.02 -0.31 -0.04 0.93 0.55 2gjuB1 ILE 195 HD13 0.10 -0.02 -0.20 -0.04 0.88 0.72 2gjuB1 GLY 196 H 0.13 0.62 0.21 -0.55 8.43 8.84 2gjuB1 GLY 196 HA2 -0.00 0.18 0.89 -0.51 4.01 4.57 2gjuB1 GLY 196 HA3 -0.03 -0.03 0.36 -0.51 4.01 3.80 2gjuB1 PHE 197 H 0.16 0.16 -0.11 -0.55 8.34 8.00 2gjuB1 PHE 197 HA 0.23 0.17 0.80 -0.75 4.62 5.07 2gjuB1 PHE 197 HB2 0.13 -0.11 -0.14 -0.04 3.15 2.99 2gjuB1 PHE 197 HB3 0.03 0.01 0.14 -0.04 3.06 3.20 2gjuB1 PHE 197 HD2 0.08 0.03 -0.15 -0.04 7.28 7.20 2gjuB1 PHE 197 HE2 0.11 -0.05 -0.18 -0.04 7.38 7.22 2gjuB1 PHE 197 HZ 0.18 0.07 -0.48 -0.04 7.32 7.04 2gjuB1 PRO 198 HA -0.60 0.09 0.40 -0.51 4.44 3.82 2gjuB1 PRO 198 HB2 0.11 0.10 0.12 -0.04 2.28 2.57 2gjuB1 PRO 198 HB3 0.05 0.11 0.08 -0.04 2.02 2.23 2gjuB1 PRO 198 HG2 0.09 0.08 0.12 -0.04 2.03 2.28 2gjuB1 PRO 198 HG3 -0.03 -0.02 -0.06 -0.04 2.03 1.89 2gjuB1 PRO 198 HD2 0.45 0.02 0.04 -0.04 3.68 4.14 2gjuB1 PRO 198 HD3 0.14 0.39 -0.18 -0.04 3.65 3.95 2gjuB1 PRO 199 HA -0.20 0.17 0.74 -0.51 4.44 4.64 2gjuB1 PRO 199 HB2 -0.40 -0.03 0.06 -0.04 2.28 1.87 2gjuB1 PRO 199 HB3 -0.49 0.08 0.15 -0.04 2.02 1.72 2gjuB1 PRO 199 HG2 -0.17 -0.04 0.05 -0.04 2.03 1.83 2gjuB1 PRO 199 HG3 -0.75 0.15 0.14 -0.04 2.03 1.53 2gjuB1 PRO 199 HD2 -0.02 0.02 0.24 -0.04 3.68 3.88 2gjuB1 PRO 199 HD3 -0.27 0.28 0.26 -0.04 3.65 3.87 2gjuB1 ALA 200 H 0.04 0.17 -0.05 -0.55 8.40 8.02 2gjuB1 ALA 200 HA 0.11 0.31 0.33 -0.75 4.34 4.34 2gjuB1 ALA 200 HB3 0.16 -0.02 -0.03 -0.04 1.41 1.47 2gjuB1 ARG 201 H 0.11 0.06 0.05 -0.55 8.46 8.14 2gjuB1 ARG 201 HA 0.07 0.34 0.46 -0.75 4.34 4.46 2gjuB1 ARG 201 HB2 0.06 -0.06 0.15 -0.04 1.90 2.01 2gjuB1 ARG 201 HB3 0.13 0.03 0.18 -0.04 1.80 2.10 2gjuB1 ARG 201 HG2 0.09 -0.02 0.10 -0.04 1.67 1.80 2gjuB1 ARG 201 HG3 0.07 0.02 -0.12 -0.04 1.67 1.59 2gjuB1 ARG 201 HD2 0.08 0.00 0.03 -0.04 3.22 3.30 2gjuB1 ARG 201 HD3 0.07 -0.01 0.02 -0.04 3.22 3.26 2gjuB1 GLU 202 H 0.05 0.17 0.21 -0.55 8.60 8.48 2gjuB1 GLU 202 HA 0.01 -0.02 0.36 -0.75 4.29 3.89 2gjuB1 GLU 202 HB2 0.03 0.13 -0.11 -0.04 2.09 2.10 2gjuB1 GLU 202 HB3 -0.00 -0.02 0.15 -0.04 1.99 2.08 2gjuB1 GLU 202 HG2 0.00 -0.02 0.05 -0.04 2.34 2.34 2gjuB1 GLU 202 HG3 0.03 -0.05 -0.00 -0.04 2.34 2.27 2gjuB1 HIS 203 H 0.12 0.09 -0.23 -0.55 8.41 7.85 2gjuB1 HIS 203 HA 0.03 0.09 0.43 -0.75 4.63 4.43 2gjuB1 HIS 203 HB2 0.05 0.05 0.02 -0.04 3.26 3.34 2gjuB1 HIS 203 HB3 0.05 -0.01 0.06 -0.04 3.20 3.27 2gjuB1 HIS 203 HD2 0.00 -0.03 0.05 -0.04 6.97 6.95 2gjuB1 HIS 203 HE1 0.13 0.19 -0.51 -0.04 7.75 7.52 2gjuB1 LYS 204 H -0.40 0.22 0.21 -0.55 8.42 7.90 2gjuB1 LYS 204 HA -0.19 0.07 0.90 -0.75 4.32 4.34 2gjuB1 LYS 204 HB2 -0.12 -0.02 0.04 -0.04 1.87 1.74 2gjuB1 LYS 204 HB3 -0.07 -0.01 -0.14 -0.04 1.79 1.52 2gjuB1 LYS 204 HG2 -0.10 -0.11 -0.16 -0.04 1.46 1.05 2gjuB1 LYS 204 HG3 -0.12 0.11 -0.43 -0.04 1.46 0.98 2gjuB1 LYS 204 HD2 -0.05 -0.02 -0.08 -0.04 1.69 1.50 2gjuB1 LYS 204 HD3 -0.05 0.03 -0.06 -0.04 1.68 1.56 2gjuB1 LYS 204 HE2 -0.04 -0.00 -0.20 -0.04 2.99 2.71 2gjuB1 LYS 204 HE3 -0.04 -0.08 -0.20 -0.04 2.99 2.64 2gjuB1 ALA 205 H 0.18 0.28 0.27 -0.55 8.40 8.58 2gjuB1 ALA 205 HA 0.10 0.31 0.62 -0.75 4.34 4.61 2gjuB1 ALA 205 HB3 0.07 -0.07 0.12 -0.04 1.41 1.49 2gjuB1 THR 206 H 0.15 0.51 0.33 -0.55 8.28 8.73 2gjuB1 THR 206 HA 0.06 0.32 1.21 -0.75 4.39 5.22 2gjuB1 THR 206 HB 0.10 -0.18 0.17 -0.04 4.32 4.38 2gjuB1 THR 206 HG23 0.04 0.07 0.02 -0.04 1.22 1.31 2gjuB1 PHE 207 H -0.20 0.49 0.39 -0.55 8.34 8.47 2gjuB1 PHE 207 HA 0.11 0.16 0.62 -0.75 4.62 4.76 2gjuB1 PHE 207 HB2 0.05 0.12 0.15 -0.04 3.15 3.43 2gjuB1 PHE 207 HB3 0.06 -0.06 -0.17 -0.04 3.06 2.85 2gjuB1 PHE 207 HD2 -0.00 0.05 -0.29 -0.04 7.28 6.99 2gjuB1 PHE 207 HE2 -0.07 -0.01 -0.19 -0.04 7.38 7.07 2gjuB1 PHE 207 HZ -0.08 -0.02 -0.19 -0.04 7.32 6.98 2gjuB1 ALA 208 H 0.25 0.55 0.39 -0.55 8.40 9.05 2gjuB1 ALA 208 HA -0.21 0.28 1.21 -0.75 4.34 4.87 2gjuB1 ALA 208 HB3 -0.14 -0.01 -0.03 -0.04 1.41 1.18 2gjuB1 LEU 209 H -0.20 0.70 0.36 -0.55 8.37 8.68 2gjuB1 LEU 209 HA 0.01 0.19 0.86 -0.75 4.35 4.66 2gjuB1 LEU 209 HB2 -0.19 -0.01 0.12 -0.04 1.64 1.53 2gjuB1 LEU 209 HB3 -0.18 -0.02 -0.10 -0.04 1.64 1.30 2gjuB1 LEU 209 HG -0.08 -0.01 -0.27 -0.04 1.64 1.23 2gjuB1 LEU 209 HD13 -0.39 0.00 -0.14 -0.04 0.93 0.35 2gjuB1 LEU 209 HD23 0.03 0.02 -0.14 -0.04 0.89 0.75 2gjuB1 VAL 210 H 0.04 0.67 0.25 -0.55 8.24 8.65 2gjuB1 VAL 210 HA 0.02 0.28 0.91 -0.75 4.13 4.60 2gjuB1 VAL 210 HB 0.02 -0.05 0.04 -0.04 2.12 2.08 2gjuB1 VAL 210 HG13 0.02 0.03 -0.30 -0.04 0.97 0.69 2gjuB1 VAL 210 HG23 0.01 0.01 -0.21 -0.04 0.95 0.71 2gjuB1 ASP 211 H 0.07 0.71 0.15 -0.55 8.40 8.78 2gjuB1 ASP 211 HA -0.23 0.22 0.58 -0.75 4.63 4.44 2gjuB1 ASP 211 HB2 0.04 0.21 0.16 -0.04 2.71 3.08 2gjuB1 ASP 211 HB3 -0.03 -0.35 0.26 -0.04 2.70 2.54 2gjuB1 ALA 212 H -0.19 0.67 0.44 -0.55 8.40 8.77 2gjuB1 ALA 212 HA -0.04 0.08 0.21 -0.75 4.34 3.84 2gjuB1 ALA 212 HB3 -0.08 -0.01 -0.01 -0.04 1.41 1.27 2gjuB1 GLU 213 H -0.10 -0.09 -0.52 -0.55 8.60 7.34 2gjuB1 GLU 213 HA -0.04 0.25 1.07 -0.75 4.29 4.81 2gjuB1 GLU 213 HB2 -0.09 -0.05 0.06 -0.04 2.09 1.98 2gjuB1 GLU 213 HB3 -0.05 0.03 0.00 -0.04 1.99 1.93 2gjuB1 GLU 213 HG2 -0.06 0.05 -0.29 -0.04 2.34 2.00 2gjuB1 GLU 213 HG3 -0.08 -0.01 -0.04 -0.04 2.34 2.16 2gjuB1 THR 214 H -0.06 -0.04 0.08 -0.55 8.28 7.72 2gjuB1 THR 214 HA -0.02 0.27 0.89 -0.75 4.39 4.78 2gjuB1 THR 214 HB -0.01 0.05 0.14 -0.04 4.32 4.46 2gjuB1 THR 214 HG23 -0.03 0.00 -0.04 -0.04 1.22 1.11 2gjuB1 LEU 215 H -0.02 0.44 0.05 -0.55 8.37 8.29 2gjuB1 LEU 215 HA 0.01 0.12 0.23 -0.75 4.35 3.95 2gjuB1 LEU 215 HB2 0.01 0.18 -0.22 -0.04 1.64 1.57 2gjuB1 LEU 215 HB3 0.02 -0.04 0.13 -0.04 1.64 1.72 2gjuB1 LEU 215 HG 0.02 0.00 -0.25 -0.04 1.64 1.37 2gjuB1 LEU 215 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 2gjuB1 LEU 215 HD23 0.03 0.04 -0.08 -0.04 0.89 0.85 2gjuB1 LYS 216 H 0.00 -0.10 -0.41 -0.55 8.42 7.36 2gjuB1 LYS 216 HA 0.00 0.12 0.53 -0.75 4.32 4.21 2gjuB1 LYS 216 HB2 0.01 0.03 0.03 -0.04 1.87 1.89 2gjuB1 LYS 216 HB3 0.03 -0.08 0.04 -0.04 1.79 1.74 2gjuB1 LYS 216 HG2 0.00 0.12 -0.17 -0.04 1.46 1.37 2gjuB1 LYS 216 HG3 0.01 0.01 0.04 -0.04 1.46 1.47 2gjuB1 LYS 216 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 2gjuB1 LYS 216 HD3 0.04 -0.02 -0.08 -0.04 1.68 1.57 2gjuB1 LYS 216 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 2gjuB1 LYS 216 HE3 0.02 0.07 -0.04 -0.04 2.99 2.99 2gjuB1 VAL 217 H -0.04 0.15 0.19 -0.55 8.24 7.99 2gjuB1 VAL 217 HA -0.12 0.25 0.94 -0.75 4.13 4.44 2gjuB1 VAL 217 HB -0.21 -0.03 0.06 -0.04 2.12 1.90 2gjuB1 VAL 217 HG13 -0.73 -0.00 -0.25 -0.04 0.97 -0.06 2gjuB1 VAL 217 HG23 -0.05 0.02 -0.09 -0.04 0.95 0.79 2gjuB1 LYS 218 H -0.23 0.60 0.33 -0.55 8.42 8.56 2gjuB1 LYS 218 HA -0.14 0.12 0.90 -0.75 4.32 4.45 2gjuB1 LYS 218 HB2 -0.04 -0.01 -0.06 -0.04 1.87 1.72 2gjuB1 LYS 218 HB3 -0.13 -0.01 0.16 -0.04 1.79 1.77 2gjuB1 LYS 218 HG2 -0.13 0.06 -0.26 -0.04 1.46 1.09 2gjuB1 LYS 218 HG3 -0.04 -0.00 0.02 -0.04 1.46 1.40 2gjuB1 LYS 218 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.62 2gjuB1 LYS 218 HD3 -0.09 -0.02 -0.09 -0.04 1.68 1.44 2gjuB1 LYS 218 HE2 0.08 0.00 -0.06 -0.04 2.99 2.97 2gjuB1 LYS 218 HE3 -0.12 0.01 -0.09 -0.04 2.99 2.76 2gjuB1 PHE 219 H 0.02 0.15 0.15 -0.55 8.34 8.10 2gjuB1 PHE 219 HA -0.17 0.26 1.05 -0.75 4.62 5.01 2gjuB1 PHE 219 HB2 -0.07 -0.06 0.10 -0.04 3.15 3.08 2gjuB1 PHE 219 HB3 -0.09 0.10 0.02 -0.04 3.06 3.05 2gjuB1 PHE 219 HD2 -0.03 0.12 -0.07 -0.04 7.28 7.25 2gjuB1 PHE 219 HE2 0.00 0.09 -0.08 -0.04 7.38 7.35 2gjuB1 PHE 219 HZ 0.00 0.11 -0.29 -0.04 7.32 7.10 2gjuB1 ILE 220 H -0.37 0.79 0.42 -0.55 8.25 8.54 2gjuB1 ILE 220 HA -0.21 0.14 0.98 -0.75 4.18 4.33 2gjuB1 ILE 220 HB -1.72 -0.03 -0.03 -0.04 1.89 0.08 2gjuB1 ILE 220 HG12 -0.52 0.01 -0.30 -0.04 1.49 0.64 2gjuB1 ILE 220 HG13 -0.43 -0.02 -0.17 -0.04 1.21 0.55 2gjuB1 ILE 220 HG23 -0.17 0.00 -0.12 -0.04 0.93 0.60 2gjuB1 ILE 220 HD13 -0.23 0.07 -0.23 -0.04 0.88 0.44 2gjuB1 GLU 221 H -0.11 0.20 0.18 -0.55 8.60 8.32 2gjuB1 GLU 221 HA -0.04 0.38 0.94 -0.75 4.29 4.82 2gjuB1 GLU 221 HB2 -0.04 -0.06 0.07 -0.04 2.09 2.02 2gjuB1 GLU 221 HB3 -0.04 -0.01 -0.07 -0.04 1.99 1.83 2gjuB1 GLU 221 HG2 -0.04 0.12 -0.08 -0.04 2.34 2.30 2gjuB1 GLU 221 HG3 -0.04 -0.06 -0.34 -0.04 2.34 1.85 2gjuB1 VAL 222 H 0.04 0.70 0.19 -0.55 8.24 8.62 2gjuB1 VAL 222 HA 0.02 0.11 0.92 -0.75 4.13 4.42 2gjuB1 VAL 222 HB 0.13 0.01 -0.05 -0.04 2.12 2.17 2gjuB1 VAL 222 HG13 0.05 0.06 -0.12 -0.04 0.97 0.92 2gjuB1 VAL 222 HG23 0.13 -0.01 -0.25 -0.04 0.95 0.78 2gjuB1 GLU 223 H 0.00 0.13 0.16 -0.55 8.60 8.35 2gjuB1 GLU 223 HA -0.07 0.15 0.77 -0.75 4.29 4.39 2gjuB1 GLU 223 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.13 2gjuB1 GLU 223 HB3 -0.07 -0.00 0.01 -0.04 1.99 1.89 2gjuB1 GLU 223 HG2 -0.09 0.08 0.03 -0.04 2.34 2.31 2gjuB1 GLU 223 HG3 -0.05 0.00 -0.04 -0.04 2.34 2.22 2gjuB1 TYR 224 H -0.32 0.33 0.28 -0.55 8.29 8.03 2gjuB1 TYR 224 HA -0.06 0.14 0.65 -0.75 4.56 4.54 2gjuB1 TYR 224 HB2 -0.10 -0.07 -0.13 -0.04 3.06 2.71 2gjuB1 TYR 224 HB3 -0.08 0.13 -0.16 -0.04 2.98 2.84 2gjuB1 TYR 224 HD2 -0.08 0.00 -0.24 -0.04 7.15 6.79 2gjuB1 TYR 224 HE2 -0.10 0.02 -0.15 -0.04 6.85 6.58 2gjuB1 ASP 225 H 0.09 0.17 0.09 -0.55 8.40 8.20 2gjuB1 ASP 225 HA -0.04 0.13 0.74 -0.75 4.63 4.71 2gjuB1 ASP 225 HB2 0.01 0.10 0.09 -0.04 2.71 2.87 2gjuB1 ASP 225 HB3 0.03 0.02 0.19 -0.04 2.70 2.89 2gjuB1 LYS 226 H -0.05 0.26 0.26 -0.55 8.42 8.33 2gjuB1 LYS 226 HA 0.01 0.14 0.58 -0.75 4.32 4.31 2gjuB1 LYS 226 HB2 0.05 -0.01 0.12 -0.04 1.87 2.00 2gjuB1 LYS 226 HB3 -0.31 0.02 0.04 -0.04 1.79 1.49 2gjuB1 LYS 226 HG2 -0.22 0.01 -0.04 -0.04 1.46 1.17 2gjuB1 LYS 226 HG3 -0.32 0.08 0.09 -0.04 1.46 1.27 2gjuB1 LYS 226 HD2 -0.01 -0.07 0.04 -0.04 1.69 1.61 2gjuB1 LYS 226 HD3 -0.35 0.04 -0.07 -0.04 1.68 1.26 2gjuB1 LYS 226 HE2 -0.03 0.07 0.13 -0.04 2.99 3.12 2gjuB1 LYS 226 HE3 -0.15 0.00 0.04 -0.04 2.99 2.84 2gjuB1 LYS 227 H 0.06 0.13 0.01 -0.55 8.42 8.07 2gjuB1 LYS 227 HA 0.14 0.11 0.42 -0.75 4.32 4.24 2gjuB1 LYS 227 HB2 0.08 0.05 0.13 -0.04 1.87 2.09 2gjuB1 LYS 227 HB3 0.06 -0.01 0.07 -0.04 1.79 1.86 2gjuB1 LYS 227 HG2 0.05 0.06 -0.01 -0.04 1.46 1.51 2gjuB1 LYS 227 HG3 0.06 -0.01 -0.13 -0.04 1.46 1.34 2gjuB1 LYS 227 HD2 0.11 -0.06 0.10 -0.04 1.69 1.80 2gjuB1 LYS 227 HD3 0.08 0.03 0.04 -0.04 1.68 1.79 2gjuB1 LYS 227 HE2 0.04 0.03 -0.00 -0.04 2.99 3.02 2gjuB1 LYS 227 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 2gjuB1 ILE 228 H 0.06 0.14 -0.25 -0.55 8.25 7.65 2gjuB1 ILE 228 HA 0.08 0.09 0.39 -0.75 4.18 3.98 2gjuB1 ILE 228 HB 0.11 0.04 0.03 -0.04 1.89 2.03 2gjuB1 ILE 228 HG12 0.06 0.02 0.00 -0.04 1.49 1.54 2gjuB1 ILE 228 HG13 0.10 0.03 -0.15 -0.04 1.21 1.16 2gjuB1 ILE 228 HG23 0.05 0.00 0.02 -0.04 0.93 0.96 2gjuB1 ILE 228 HD13 0.02 -0.00 0.01 -0.04 0.88 0.86 2gjuB1 ILE 229 H 0.09 0.20 -0.43 -0.55 8.25 7.56 2gjuB1 ILE 229 HA 0.26 0.05 0.48 -0.75 4.18 4.22 2gjuB1 ILE 229 HB -0.00 0.19 0.18 -0.04 1.89 2.21 2gjuB1 ILE 229 HG12 0.18 -0.07 0.03 -0.04 1.49 1.59 2gjuB1 ILE 229 HG13 0.08 0.05 0.08 -0.04 1.21 1.38 2gjuB1 ILE 229 HG23 0.04 0.00 -0.06 -0.04 0.93 0.87 2gjuB1 ILE 229 HD13 -0.08 -0.01 -0.02 -0.04 0.88 0.73 2gjuB1 GLU 230 H 0.06 0.55 0.02 -0.55 8.60 8.68 2gjuB1 GLU 230 HA 0.06 0.03 0.43 -0.75 4.29 4.05 2gjuB1 GLU 230 HB2 0.12 0.03 0.12 -0.04 2.09 2.33 2gjuB1 GLU 230 HB3 0.12 0.09 0.21 -0.04 1.99 2.37 2gjuB1 GLU 230 HG2 0.10 -0.02 -0.13 -0.04 2.34 2.26 2gjuB1 GLU 230 HG3 0.18 -0.02 0.05 -0.04 2.34 2.51 2gjuB1 ASP 231 H 0.07 0.68 -0.07 -0.55 8.40 8.53 2gjuB1 ASP 231 HA 0.04 0.01 0.41 -0.75 4.63 4.34 2gjuB1 ASP 231 HB2 0.06 0.06 0.15 -0.04 2.71 2.94 2gjuB1 ASP 231 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.69 2gjuB1 ARG 232 H 0.06 0.41 -0.31 -0.55 8.46 8.06 2gjuB1 ARG 232 HA -0.01 0.02 0.47 -0.75 4.34 4.07 2gjuB1 ARG 232 HB2 0.06 0.07 0.16 -0.04 1.90 2.15 2gjuB1 ARG 232 HB3 -0.06 0.07 0.16 -0.04 1.80 1.93 2gjuB1 ARG 232 HG2 -0.60 -0.04 -0.02 -0.04 1.67 0.97 2gjuB1 ARG 232 HG3 -0.28 0.01 -0.09 -0.04 1.67 1.26 2gjuB1 ARG 232 HD2 -0.05 -0.04 0.12 -0.04 3.22 3.21 2gjuB1 ARG 232 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 2gjuB1 ILE 233 H 0.00 0.56 -0.15 -0.55 8.25 8.12 2gjuB1 ILE 233 HA -0.12 0.00 0.39 -0.75 4.18 3.71 2gjuB1 ILE 233 HB 0.02 0.16 0.19 -0.04 1.89 2.23 2gjuB1 ILE 233 HG12 0.01 -0.05 0.03 -0.04 1.49 1.44 2gjuB1 ILE 233 HG13 0.07 0.32 0.12 -0.04 1.21 1.67 2gjuB1 ILE 233 HG23 -0.03 -0.03 -0.19 -0.04 0.93 0.64 2gjuB1 ILE 233 HD13 0.16 -0.06 -0.18 -0.04 0.88 0.75 2gjuB1 LYS 234 H 0.00 0.48 -0.15 -0.55 8.42 8.20 2gjuB1 LYS 234 HA -0.01 0.04 0.42 -0.75 4.32 4.01 2gjuB1 LYS 234 HB2 0.01 0.09 0.17 -0.04 1.87 2.10 2gjuB1 LYS 234 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 2gjuB1 LYS 234 HG2 0.02 -0.03 0.02 -0.04 1.46 1.42 2gjuB1 LYS 234 HG3 0.03 0.12 0.05 -0.04 1.46 1.62 2gjuB1 LYS 234 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.62 2gjuB1 LYS 234 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 2gjuB1 LYS 234 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.95 2gjuB1 LYS 234 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2gjuB1 LEU 235 H -0.01 0.57 -0.06 -0.55 8.37 8.33 2gjuB1 LEU 235 HA -0.00 -0.00 0.41 -0.75 4.35 4.00 2gjuB1 LEU 235 HB2 0.00 0.01 0.15 -0.04 1.64 1.76 2gjuB1 LEU 235 HB3 -0.01 0.08 0.16 -0.04 1.64 1.82 2gjuB1 LEU 235 HG 0.00 0.01 0.04 -0.04 1.64 1.66 2gjuB1 LEU 235 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 2gjuB1 LEU 235 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2gjuB1 GLU 236 H -0.07 0.47 -0.32 -0.55 8.60 8.14 2gjuB1 GLU 236 HA -0.01 0.08 0.61 -0.75 4.29 4.21 2gjuB1 GLU 236 HB2 -0.24 0.04 0.11 -0.04 2.09 1.95 2gjuB1 GLU 236 HB3 -0.23 -0.06 0.14 -0.04 1.99 1.80 2gjuB1 GLU 236 HG2 -0.09 0.12 0.07 -0.04 2.34 2.41 2gjuB1 GLU 236 HG3 -0.18 -0.07 0.05 -0.04 2.34 2.10 2gjuB1 LYS 237 H -0.04 0.43 -0.49 -0.55 8.42 7.77 2gjuB1 LYS 237 HA -0.03 0.04 0.34 -0.75 4.32 3.91 2gjuB1 LYS 237 HB2 -0.01 0.14 -0.26 -0.04 1.87 1.69 2gjuB1 LYS 237 HB3 -0.01 -0.11 0.24 -0.04 1.79 1.87 2gjuB1 LYS 237 HG2 -0.01 -0.10 0.04 -0.04 1.46 1.35 2gjuB1 LYS 237 HG3 -0.01 0.14 0.03 -0.04 1.46 1.59 2gjuB1 LYS 237 HD2 0.00 -0.05 -0.00 -0.04 1.69 1.60 2gjuB1 LYS 237 HD3 0.00 0.09 -0.12 -0.04 1.68 1.62 2gjuB1 LYS 237 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2gjuB1 LYS 237 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 2gjuB1 LEU 238 H -0.10 0.45 -0.08 -0.55 8.37 8.09 2gjuB1 LEU 238 HA -0.09 0.13 0.62 -0.75 4.35 4.25 2gjuB1 LEU 238 HB2 -0.15 -0.01 0.06 -0.04 1.64 1.49 2gjuB1 LEU 238 HB3 -0.15 -0.04 0.08 -0.04 1.64 1.49 2gjuB1 LEU 238 HG -0.36 0.07 -0.14 -0.04 1.64 1.16 2gjuB1 LEU 238 HD13 -0.59 -0.01 0.00 -0.04 0.93 0.28 2gjuB1 LEU 238 HD23 -0.22 -0.00 -0.09 -0.04 0.89 0.53 2gjuB1 PRO 239 HA -0.01 0.07 0.44 -0.51 4.44 4.43 2gjuB1 PRO 239 HB2 -0.00 -0.11 0.10 -0.04 2.28 2.23 2gjuB1 PRO 239 HB3 0.01 -0.02 0.14 -0.04 2.02 2.12 2gjuB1 PRO 239 HG2 0.01 0.05 0.20 -0.04 2.03 2.25 2gjuB1 PRO 239 HG3 -0.01 0.10 0.13 -0.04 2.03 2.21 2gjuB1 PRO 239 HD2 -0.07 0.12 0.19 -0.04 3.68 3.88 2gjuB1 PRO 239 HD3 -0.06 0.23 0.24 -0.04 3.65 4.01 2gjuB1 GLU 240 H -0.00 0.21 0.20 -0.55 8.60 8.46 2gjuB1 GLU 240 HA 0.02 0.15 0.45 -0.75 4.29 4.16 2gjuB1 GLU 240 HB2 0.01 0.08 0.15 -0.04 2.09 2.29 2gjuB1 GLU 240 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 2gjuB1 GLU 240 HG2 0.03 0.04 0.00 -0.04 2.34 2.37 2gjuB1 GLU 240 HG3 0.05 -0.07 0.03 -0.04 2.34 2.31 2gjuB1 GLU 241 H -0.01 0.04 -0.26 -0.55 8.60 7.82 2gjuB1 GLU 241 HA -0.03 0.10 0.35 -0.75 4.29 3.96 2gjuB1 GLU 241 HB2 -0.04 0.03 0.09 -0.04 2.09 2.13 2gjuB1 GLU 241 HB3 -0.06 -0.03 0.04 -0.04 1.99 1.89 2gjuB1 GLU 241 HG2 -0.24 -0.07 -0.00 -0.04 2.34 1.99 2gjuB1 GLU 241 HG3 -0.56 0.05 -0.21 -0.04 2.34 1.58 2gjuB1 VAL 242 H -0.05 0.38 -0.45 -0.55 8.24 7.57 2gjuB1 VAL 242 HA -0.15 0.08 0.39 -0.75 4.13 3.70 2gjuB1 VAL 242 HB -0.06 0.14 -0.01 -0.04 2.12 2.15 2gjuB1 VAL 242 HG13 -0.26 0.01 -0.11 -0.04 0.97 0.58 2gjuB1 VAL 242 HG23 -0.09 -0.02 0.00 -0.04 0.95 0.80 2gjuB1 ILE 243 H 0.03 0.29 -0.24 -0.55 8.25 7.78 2gjuB1 ILE 243 HA 0.07 0.04 0.43 -0.75 4.18 3.97 2gjuB1 ILE 243 HB 0.10 0.19 0.16 -0.04 1.89 2.30 2gjuB1 ILE 243 HG12 0.08 -0.03 0.06 -0.04 1.49 1.55 2gjuB1 ILE 243 HG13 0.04 0.04 0.05 -0.04 1.21 1.30 2gjuB1 ILE 243 HG23 0.25 -0.02 -0.06 -0.04 0.93 1.06 2gjuB1 ILE 243 HD13 0.07 -0.01 0.02 -0.04 0.88 0.92 2gjuB1 LYS 244 H 0.08 0.34 -0.23 -0.55 8.42 8.05 2gjuB1 LYS 244 HA 0.29 0.01 0.36 -0.75 4.32 4.23 2gjuB1 LYS 244 HB2 0.09 -0.04 0.06 -0.04 1.87 1.93 2gjuB1 LYS 244 HB3 0.04 0.20 0.17 -0.04 1.79 2.16 2gjuB1 LYS 244 HG2 0.13 0.11 -0.25 -0.04 1.46 1.40 2gjuB1 LYS 244 HG3 0.11 -0.04 -0.02 -0.04 1.46 1.48 2gjuB1 LYS 244 HD2 0.01 -0.08 -0.01 -0.04 1.69 1.57 2gjuB1 LYS 244 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 2gjuB1 LYS 244 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2gjuB1 LYS 244 HE3 0.01 0.10 -0.05 -0.04 2.99 3.01 2gjuB1 ILE 245 H 0.05 0.43 -0.20 -0.55 8.25 7.98 2gjuB1 ILE 245 HA 0.14 0.32 0.10 -0.75 4.18 3.98 2gjuB1 ILE 245 HB 0.02 0.05 0.05 -0.04 1.89 1.97 2gjuB1 ILE 245 HG12 0.07 0.03 -0.11 -0.04 1.49 1.44 2gjuB1 ILE 245 HG13 -0.07 0.09 0.02 -0.04 1.21 1.20 2gjuB1 ILE 245 HG23 0.30 -0.00 -0.30 -0.04 0.93 0.88 2gjuB1 ILE 245 HD13 -0.22 -0.04 -0.11 -0.04 0.88 0.47 2gjuB1 LEU 246 H 0.13 0.36 -0.39 -0.55 8.37 7.93 2gjuB1 LEU 246 HA 0.15 0.04 0.36 -0.75 4.35 4.16 2gjuB1 LEU 246 HB2 0.20 0.03 0.12 -0.04 1.64 1.95 2gjuB1 LEU 246 HB3 -0.18 0.21 0.20 -0.04 1.64 1.83 2gjuB1 LEU 246 HG -0.76 -0.01 -0.19 -0.04 1.64 0.64 2gjuB1 LEU 246 HD13 -0.25 -0.02 0.04 -0.04 0.93 0.66 2gjuB1 LEU 246 HD23 -0.29 -0.01 -0.01 -0.04 0.89 0.54 2gjuB1 TYR 247 H 0.03 0.39 -0.19 -0.55 8.29 7.97 2gjuB1 TYR 247 HA -0.09 0.10 0.83 -0.75 4.56 4.65 2gjuB1 TYR 247 HB2 -0.31 0.08 0.08 -0.04 3.06 2.87 2gjuB1 TYR 247 HB3 -0.41 -0.07 0.08 -0.04 2.98 2.55 2gjuB1 TYR 247 HD2 -0.04 0.07 0.02 -0.04 7.15 7.15 2gjuB1 TYR 247 HE2 -0.01 -0.06 -0.01 -0.04 6.85 6.72 2gjuB1 HIS 248 H 0.12 0.53 -0.05 -0.55 8.41 8.47 2gjuB1 HIS 248 HA 0.11 0.06 0.83 -0.75 4.63 4.87 2gjuB1 HIS 248 HB2 0.08 0.15 -0.01 -0.04 3.26 3.44 2gjuB1 HIS 248 HB3 0.07 -0.07 0.10 -0.04 3.20 3.25 2gjuB1 HIS 248 HD2 0.11 -0.00 0.03 -0.04 6.97 7.07 2gjuB1 HIS 248 HE1 0.02 -0.04 -0.03 -0.04 7.75 7.66 2gjuB1 GLY 249 H 0.14 0.36 -0.17 -0.55 8.43 8.21 2gjuB1 GLY 249 HA2 0.12 0.21 0.10 -0.51 4.01 3.93 2gjuB1 GLY 249 HA3 0.09 0.02 -0.18 -0.51 4.01 3.44 2gjuB1 GLY 250 H 0.06 0.68 0.28 -0.55 8.43 8.90 2gjuB1 GLY 250 HA2 0.10 0.05 0.49 -0.51 4.01 4.14 2gjuB1 GLY 250 HA3 0.20 -0.07 0.26 -0.51 4.01 3.89 2gjuB1 LYS 251 H 0.12 0.09 0.14 -0.55 8.42 8.22 2gjuB1 LYS 251 HA -0.10 0.27 0.95 -0.75 4.32 4.68 2gjuB1 LYS 251 HB2 0.05 -0.03 -0.02 -0.04 1.87 1.83 2gjuB1 LYS 251 HB3 0.02 0.10 0.03 -0.04 1.79 1.90 2gjuB1 LYS 251 HG2 0.07 0.03 0.05 -0.04 1.46 1.57 2gjuB1 LYS 251 HG3 0.12 -0.05 0.13 -0.04 1.46 1.62 2gjuB1 LYS 251 HD2 0.06 0.04 -0.02 -0.04 1.69 1.73 2gjuB1 LYS 251 HD3 0.06 0.00 -0.00 -0.04 1.68 1.70 2gjuB1 LYS 251 HE2 0.11 -0.04 -0.01 -0.04 2.99 3.01 2gjuB1 LYS 251 HE3 0.10 -0.03 -0.11 -0.04 2.99 2.92 2gjuB1 ALA 252 H -0.07 0.24 0.05 -0.55 8.40 8.08 2gjuB1 ALA 252 HA 0.52 0.06 0.15 -0.75 4.34 4.31 2gjuB1 ALA 252 HB3 0.08 0.03 0.07 -0.04 1.41 1.54