============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 15 0.900 16.449 4.776 50.785 -99.200 -91.000 HIS 20 0.900 31.278 10.130 55.066 -99.200 -91.000 TYR 24 0.840 40.330 12.874 73.333 -99.200 -91.000 PHE 29 1.000 44.333 0.533 72.691 -99.200 -91.000 TYR 45 0.840 38.264 20.160 85.161 -99.200 -91.000 TYR 58 0.840 45.727 2.202 77.926 -99.200 -91.000 TYR 65 0.840 43.499 13.581 77.458 -99.200 -91.000 HIS 104 0.900 26.523 7.507 77.231 -99.200 -91.000 TYR 123 0.840 18.294 4.541 81.009 -99.200 -91.000 TYR 133 0.840 21.272 -11.321 63.831 -99.200 -91.000 HIS 162 0.900 14.706 16.632 73.004 -99.200 -91.000 TRP 175 1.040 9.395 22.751 62.041 -99.200 -91.000 TRP6 175 1.020 11.521 22.586 63.064 -99.200 -91.000 HIS 192 0.900 1.401 2.826 61.266 -99.200 -91.000 HIS 194 0.900 -1.378 0.958 64.900 -99.200 -91.000 PHE 202 1.000 -2.410 2.030 69.865 -99.200 -91.000 HIS 205 0.900 -3.561 -2.830 63.822 -99.200 -91.000 TRP 210 1.040 -17.998 -13.583 61.648 -99.200 -91.000 TRP6 210 1.020 -20.189 -14.423 61.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gyaA1 LYS 38 HA -0.02 0.01 0.16 -0.75 4.32 3.71 2gyaA1 LYS 38 HB2 -0.02 -0.14 0.16 -0.04 1.87 1.83 2gyaA1 LYS 38 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 2gyaA1 LYS 38 HG2 -0.01 0.06 -0.05 -0.04 1.46 1.42 2gyaA1 LYS 38 HG3 -0.02 -0.20 -0.23 -0.04 1.46 0.97 2gyaA1 LYS 38 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.64 2gyaA1 LYS 38 HD3 -0.01 0.05 -0.00 -0.04 1.68 1.67 2gyaA1 LYS 38 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.90 2gyaA1 LYS 38 HE3 -0.01 -0.04 -0.15 -0.04 2.99 2.75 2gyaA1 SER 39 H -0.03 0.13 0.15 -0.55 8.46 8.16 2gyaA1 SER 39 HA -0.04 0.13 0.71 -0.75 4.49 4.53 2gyaA1 SER 39 HB2 -0.06 0.12 0.10 -0.04 3.95 4.07 2gyaA1 SER 39 HB3 -0.04 -0.02 0.10 -0.04 3.93 3.93 2gyaA1 GLY 40 H -0.04 0.03 0.04 -0.55 8.43 7.92 2gyaA1 GLY 40 HA2 -0.09 0.21 0.34 -0.51 4.01 3.96 2gyaA1 GLY 40 HA3 -0.04 -0.01 0.31 -0.51 4.01 3.76 2gyaA1 GLY 41 H -0.04 0.10 -0.95 -0.55 8.43 7.00 2gyaA1 GLY 41 HA2 -0.00 0.17 0.77 -0.51 4.01 4.44 2gyaA1 GLY 41 HA3 -0.01 0.01 0.19 -0.51 4.01 3.69 2gyaA1 ARG 42 H -0.06 0.42 -0.06 -0.55 8.46 8.21 2gyaA1 ARG 42 HA 0.04 0.14 0.84 -0.75 4.34 4.61 2gyaA1 ARG 42 HB2 -0.02 0.02 0.10 -0.04 1.90 1.97 2gyaA1 ARG 42 HB3 0.01 -0.06 0.03 -0.04 1.80 1.74 2gyaA1 ARG 42 HG2 0.01 0.05 -0.04 -0.04 1.67 1.65 2gyaA1 ARG 42 HG3 -0.00 0.03 -0.32 -0.04 1.67 1.33 2gyaA1 ARG 42 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 2gyaA1 ARG 42 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 2gyaA1 ASN 43 H -0.13 0.71 0.33 -0.55 8.53 8.89 2gyaA1 ASN 43 HA -0.23 0.08 0.64 -0.75 4.76 4.51 2gyaA1 ASN 43 HB2 -0.04 -0.00 0.13 -0.04 2.88 2.93 2gyaA1 ASN 43 HB3 -0.01 0.05 -0.13 -0.04 2.79 2.66 2gyaA1 ASN 43 HD21 -0.03 -0.04 -0.01 -0.04 7.03 6.91 2gyaA1 ASN 43 HD22 -0.02 0.01 -0.10 -0.04 7.74 7.59 2gyaA1 ASN 44 H -0.13 0.15 0.18 -0.55 8.53 8.19 2gyaA1 ASN 44 HA -0.10 -0.09 0.38 -0.75 4.76 4.20 2gyaA1 ASN 44 HB2 -0.05 0.04 0.03 -0.04 2.88 2.86 2gyaA1 ASN 44 HB3 -0.04 0.16 0.17 -0.04 2.79 3.04 2gyaA1 ASN 44 HD21 -0.07 -0.08 -0.04 -0.04 7.03 6.80 2gyaA1 ASN 44 HD22 -0.08 0.08 0.09 -0.04 7.74 7.78 2gyaA1 ASN 45 H -0.08 0.12 -0.10 -0.55 8.53 7.92 2gyaA1 ASN 45 HA -0.06 0.14 0.39 -0.75 4.76 4.48 2gyaA1 ASN 45 HB2 -0.13 0.29 -0.33 -0.04 2.88 2.67 2gyaA1 ASN 45 HB3 -0.08 -0.06 -0.08 -0.04 2.79 2.53 2gyaA1 ASN 45 HD21 -0.04 -0.04 0.08 -0.04 7.03 6.99 2gyaA1 ASN 45 HD22 -0.06 0.03 0.09 -0.04 7.74 7.75 2gyaA1 GLY 46 H -0.02 0.12 0.04 -0.55 8.43 8.02 2gyaA1 GLY 46 HA2 -0.01 0.13 0.45 -0.51 4.01 4.07 2gyaA1 GLY 46 HA3 0.00 0.00 0.36 -0.51 4.01 3.87 2gyaA1 ARG 47 H 0.03 0.11 0.03 -0.55 8.46 8.07 2gyaA1 ARG 47 HA 0.03 0.09 0.42 -0.75 4.34 4.13 2gyaA1 ARG 47 HB2 0.03 -0.02 0.12 -0.04 1.90 1.99 2gyaA1 ARG 47 HB3 0.06 -0.01 0.15 -0.04 1.80 1.96 2gyaA1 ARG 47 HG2 0.03 0.03 -0.12 -0.04 1.67 1.57 2gyaA1 ARG 47 HG3 0.02 0.03 -0.00 -0.04 1.67 1.68 2gyaA1 ARG 47 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2gyaA1 ARG 47 HD3 0.03 -0.01 0.00 -0.04 3.22 3.20 2gyaA1 ILE 48 H 0.05 0.43 0.31 -0.55 8.25 8.49 2gyaA1 ILE 48 HA 0.24 -0.07 0.27 -0.75 4.18 3.85 2gyaA1 ILE 48 HB 0.07 -0.04 -0.05 -0.04 1.89 1.83 2gyaA1 ILE 48 HG12 0.02 0.02 0.06 -0.04 1.49 1.55 2gyaA1 ILE 48 HG13 0.03 0.01 0.21 -0.04 1.21 1.41 2gyaA1 ILE 48 HG23 0.04 0.06 -0.01 -0.04 0.93 0.98 2gyaA1 ILE 48 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 2gyaA1 THR 49 H 0.04 -0.03 0.11 -0.55 8.28 7.86 2gyaA1 THR 49 HA -0.07 0.31 0.87 -0.75 4.39 4.74 2gyaA1 THR 49 HB -0.20 -0.15 0.22 -0.04 4.32 4.14 2gyaA1 THR 49 HG23 -0.18 0.08 -0.14 -0.04 1.22 0.94 2gyaA1 THR 50 H -0.11 0.18 0.16 -0.55 8.28 7.97 2gyaA1 THR 50 HA -0.02 0.16 0.49 -0.75 4.39 4.27 2gyaA1 THR 50 HB -0.02 0.06 0.06 -0.04 4.32 4.37 2gyaA1 THR 50 HG23 -0.03 0.01 0.07 -0.04 1.22 1.23 2gyaA1 ARG 51 H -0.11 0.05 -0.06 -0.55 8.46 7.78 2gyaA1 ARG 51 HA 0.02 0.27 0.78 -0.75 4.34 4.66 2gyaA1 ARG 51 HB2 0.03 0.05 0.15 -0.04 1.90 2.09 2gyaA1 ARG 51 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 2gyaA1 ARG 51 HG2 0.17 0.07 -0.27 -0.04 1.67 1.61 2gyaA1 ARG 51 HG3 0.04 0.05 0.01 -0.04 1.67 1.74 2gyaA1 ARG 51 HD2 -0.09 -0.02 0.02 -0.04 3.22 3.09 2gyaA1 ARG 51 HD3 -0.28 -0.20 0.00 -0.04 3.22 2.71 2gyaA1 HIS 52 H 0.03 0.03 -0.54 -0.55 8.41 7.38 2gyaA1 HIS 52 HA -0.01 0.07 0.83 -0.75 4.63 4.76 2gyaA1 HIS 52 HB2 -0.01 -0.64 0.18 -0.04 3.26 2.75 2gyaA1 HIS 52 HB3 -0.01 0.03 -0.02 -0.04 3.20 3.16 2gyaA1 HIS 52 HD2 -0.01 0.24 -0.13 -0.04 6.97 7.03 2gyaA1 HIS 52 HE1 -0.01 0.14 -0.31 -0.04 7.75 7.53 2gyaA1 ILE 53 H 0.06 0.27 -0.04 -0.55 8.25 7.99 2gyaA1 ILE 53 HA 0.02 -0.00 0.48 -0.75 4.18 3.93 2gyaA1 ILE 53 HB 0.02 0.02 0.11 -0.04 1.89 2.00 2gyaA1 ILE 53 HG12 0.00 -0.05 0.06 -0.04 1.49 1.46 2gyaA1 ILE 53 HG13 0.00 -0.04 -0.01 -0.04 1.21 1.12 2gyaA1 ILE 53 HG23 0.01 0.05 0.00 -0.04 0.93 0.95 2gyaA1 ILE 53 HD13 -0.02 -0.00 -0.15 -0.04 0.88 0.67 2gyaA1 GLY 54 H -0.01 0.06 0.16 -0.55 8.43 8.10 2gyaA1 GLY 54 HA2 -0.01 0.05 0.30 -0.51 4.01 3.84 2gyaA1 GLY 54 HA3 -0.03 -0.00 0.37 -0.51 4.01 3.85 2gyaA1 GLY 55 H -0.04 0.04 0.13 -0.55 8.43 8.01 2gyaA1 GLY 55 HA2 -0.08 -0.03 0.36 -0.51 4.01 3.75 2gyaA1 GLY 55 HA3 -0.08 -0.03 0.31 -0.51 4.01 3.70 2gyaA1 GLY 56 H -0.50 0.01 0.13 -0.55 8.43 7.52 2gyaA1 GLY 56 HA2 -0.24 0.20 0.51 -0.51 4.01 3.98 2gyaA1 GLY 56 HA3 -0.74 -0.06 0.43 -0.51 4.01 3.12 2gyaA1 HIS 57 H -2.11 0.06 0.10 -0.55 8.41 5.92 2gyaA1 HIS 57 HA -0.00 0.14 0.27 -0.75 4.63 4.29 2gyaA1 HIS 57 HB2 -0.00 0.02 -0.04 -0.04 3.26 3.20 2gyaA1 HIS 57 HB3 -0.00 0.05 0.13 -0.04 3.20 3.34 2gyaA1 HIS 57 HD2 -0.00 0.03 -0.01 -0.04 6.97 6.95 2gyaA1 HIS 57 HE1 -0.00 0.09 0.08 -0.04 7.75 7.88 2gyaA1 LYS 58 H -0.03 0.06 0.09 -0.55 8.42 7.99 2gyaA1 LYS 58 HA 0.02 0.25 0.91 -0.75 4.32 4.75 2gyaA1 LYS 58 HB2 0.02 0.05 -0.04 -0.04 1.87 1.86 2gyaA1 LYS 58 HB3 0.04 -0.05 -0.14 -0.04 1.79 1.59 2gyaA1 LYS 58 HG2 -0.01 -0.32 0.12 -0.04 1.46 1.21 2gyaA1 LYS 58 HG3 0.00 -0.01 -0.21 -0.04 1.46 1.20 2gyaA1 LYS 58 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 2gyaA1 LYS 58 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 2gyaA1 LYS 58 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2gyaA1 LYS 58 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 2gyaA1 GLN 59 H -0.02 -0.02 0.09 -0.55 8.47 7.97 2gyaA1 GLN 59 HA -0.01 -0.10 0.36 -0.75 4.36 3.86 2gyaA1 GLN 59 HB2 -0.02 0.06 0.00 -0.04 2.15 2.15 2gyaA1 GLN 59 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.97 2gyaA1 GLN 59 HG2 -0.03 -0.04 0.06 -0.04 2.40 2.35 2gyaA1 GLN 59 HG3 -0.04 -0.06 0.09 -0.04 2.39 2.33 2gyaA1 GLN 59 HE21 -0.03 0.01 0.01 -0.04 6.97 6.92 2gyaA1 GLN 59 HE22 -0.03 -0.07 0.02 -0.04 7.69 7.57 2gyaA1 ALA 60 H -0.00 -0.02 -0.02 -0.55 8.40 7.81 2gyaA1 ALA 60 HA 0.00 -0.02 0.19 -0.75 4.34 3.76 2gyaA1 ALA 60 HB3 0.00 0.04 -0.03 -0.04 1.41 1.38 2gyaA1 TYR 61 HA -0.01 -0.05 0.20 -0.75 4.56 3.95 2gyaA1 TYR 61 HB2 -0.05 -0.00 0.07 -0.04 3.06 3.04 2gyaA1 TYR 61 HB3 -0.06 -0.06 0.16 -0.04 2.98 2.98 2gyaA1 TYR 61 HD2 -0.04 -0.00 -0.03 -0.04 7.15 7.04 2gyaA1 TYR 61 HE2 0.06 -0.00 -0.08 -0.04 6.85 6.78 2gyaA1 ARG 62 H -0.18 0.11 0.05 -0.55 8.46 7.89 2gyaA1 ARG 62 HA -0.08 0.05 0.43 -0.75 4.34 3.99 2gyaA1 ARG 62 HB2 -0.08 -0.04 0.12 -0.04 1.90 1.86 2gyaA1 ARG 62 HB3 -0.14 -0.08 0.22 -0.04 1.80 1.75 2gyaA1 ARG 62 HG2 -0.07 0.22 0.10 -0.04 1.67 1.87 2gyaA1 ARG 62 HG3 -0.04 -0.08 0.07 -0.04 1.67 1.57 2gyaA1 ARG 62 HD2 -0.05 -0.13 0.01 -0.04 3.22 3.02 2gyaA1 ARG 62 HD3 -0.06 -0.06 0.08 -0.04 3.22 3.14 2gyaA1 ILE 63 H -0.07 0.29 0.30 -0.55 8.25 8.22 2gyaA1 ILE 63 HA -0.11 -0.06 0.30 -0.75 4.18 3.55 2gyaA1 ILE 63 HB 0.01 -0.01 0.02 -0.04 1.89 1.87 2gyaA1 ILE 63 HG12 0.01 0.06 0.15 -0.04 1.49 1.66 2gyaA1 ILE 63 HG13 -0.00 -0.00 -0.07 -0.04 1.21 1.09 2gyaA1 ILE 63 HG23 0.09 0.02 0.06 -0.04 0.93 1.06 2gyaA1 ILE 63 HD13 0.06 -0.01 -0.03 -0.04 0.88 0.86 2gyaA1 VAL 64 H -0.06 0.14 0.18 -0.55 8.24 7.95 2gyaA1 VAL 64 HA -0.04 0.05 0.33 -0.75 4.13 3.72 2gyaA1 VAL 64 HB -0.11 -0.05 -0.11 -0.04 2.12 1.81 2gyaA1 VAL 64 HG13 -0.04 -0.33 -0.04 -0.04 0.97 0.52 2gyaA1 VAL 64 HG23 -0.09 0.11 -0.27 -0.04 0.95 0.66 2gyaA1 ASP 65 H -0.04 0.18 0.01 -0.55 8.40 8.01 2gyaA1 ASP 65 HA -0.01 0.07 0.56 -0.75 4.63 4.50 2gyaA1 ASP 65 HB2 0.04 0.03 0.07 -0.04 2.71 2.80 2gyaA1 ASP 65 HB3 0.00 -0.02 -0.06 -0.04 2.70 2.58 2gyaA1 PHE 66 H -0.01 0.15 0.02 -0.55 8.34 7.95 2gyaA1 PHE 66 HA -0.07 0.01 0.33 -0.75 4.62 4.14 2gyaA1 PHE 66 HB2 -0.09 -0.04 0.01 -0.04 3.15 2.98 2gyaA1 PHE 66 HB3 -0.07 0.08 -0.19 -0.04 3.06 2.83 2gyaA1 PHE 66 HD2 -0.19 0.04 0.01 -0.04 7.28 7.11 2gyaA1 PHE 66 HE2 -0.59 -0.01 -0.00 -0.04 7.38 6.74 2gyaA1 PHE 66 HZ -0.23 0.07 0.04 -0.04 7.32 7.16 2gyaA1 LYS 67 H 0.10 0.08 -0.01 -0.55 8.42 8.04 2gyaA1 LYS 67 HA 0.04 0.02 0.41 -0.75 4.32 4.04 2gyaA1 LYS 67 HB2 0.08 0.26 0.59 -0.04 1.87 2.77 2gyaA1 LYS 67 HB3 0.04 -0.01 0.07 -0.04 1.79 1.84 2gyaA1 LYS 67 HG2 0.02 0.00 -0.08 -0.04 1.46 1.36 2gyaA1 LYS 67 HG3 0.03 0.00 -0.14 -0.04 1.46 1.31 2gyaA1 LYS 67 HD2 -0.01 -0.28 -0.11 -0.04 1.69 1.25 2gyaA1 LYS 67 HD3 0.01 -0.06 -0.42 -0.04 1.68 1.16 2gyaA1 LYS 67 HE2 0.08 0.26 0.16 -0.04 2.99 3.45 2gyaA1 LYS 67 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 2gyaA1 ARG 68 H 0.01 0.17 0.10 -0.55 8.46 8.19 2gyaA1 ARG 68 HA -0.01 0.13 0.41 -0.75 4.34 4.12 2gyaA1 ARG 68 HB2 -0.06 -0.14 0.21 -0.04 1.90 1.87 2gyaA1 ARG 68 HB3 -0.06 0.17 -0.35 -0.04 1.80 1.52 2gyaA1 ARG 68 HG2 -0.03 -0.04 -0.21 -0.04 1.67 1.36 2gyaA1 ARG 68 HG3 -0.02 0.14 -0.32 -0.04 1.67 1.43 2gyaA1 ARG 68 HD2 -0.09 0.01 -0.05 -0.04 3.22 3.05 2gyaA1 ARG 68 HD3 -0.04 0.06 -0.23 -0.04 3.22 2.98 2gyaA1 ASN 69 H -0.03 0.10 0.09 -0.55 8.53 8.13 2gyaA1 ASN 69 HA -0.01 0.20 0.87 -0.75 4.76 5.07 2gyaA1 ASN 69 HB2 -0.02 -0.15 0.19 -0.04 2.88 2.86 2gyaA1 ASN 69 HB3 -0.01 0.03 0.05 -0.04 2.79 2.81 2gyaA1 ASN 69 HD21 -0.02 0.05 -0.06 -0.04 7.03 6.96 2gyaA1 ASN 69 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.67 2gyaA1 LYS 70 H -0.03 0.08 0.15 -0.55 8.42 8.07 2gyaA1 LYS 70 HA -0.02 0.27 1.02 -0.75 4.32 4.83 2gyaA1 LYS 70 HB2 -0.02 0.00 0.06 -0.04 1.87 1.87 2gyaA1 LYS 70 HB3 -0.02 -0.02 0.17 -0.04 1.79 1.89 2gyaA1 LYS 70 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.44 2gyaA1 LYS 70 HG3 -0.02 -0.07 -0.13 -0.04 1.46 1.21 2gyaA1 LYS 70 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 2gyaA1 LYS 70 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 2gyaA1 LYS 70 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 2gyaA1 LYS 70 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2gyaA1 ASP 71 H -0.02 0.16 0.18 -0.55 8.40 8.17 2gyaA1 ASP 71 HA -0.02 0.22 1.02 -0.75 4.63 5.09 2gyaA1 ASP 71 HB2 -0.01 -0.00 0.00 -0.04 2.71 2.66 2gyaA1 ASP 71 HB3 -0.01 0.07 0.08 -0.04 2.70 2.80 2gyaA1 GLY 72 H -0.01 0.05 0.25 -0.55 8.43 8.17 2gyaA1 GLY 72 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 2gyaA1 GLY 72 HA3 -0.01 0.19 0.93 -0.51 4.01 4.60 2gyaA1 ILE 73 H 0.00 0.08 0.24 -0.55 8.25 8.01 2gyaA1 ILE 73 HA 0.01 0.21 0.97 -0.75 4.18 4.62 2gyaA1 ILE 73 HB -0.02 -0.11 0.00 -0.04 1.89 1.73 2gyaA1 ILE 73 HG12 0.01 0.04 0.06 -0.04 1.49 1.55 2gyaA1 ILE 73 HG13 -0.01 -0.00 -0.30 -0.04 1.21 0.85 2gyaA1 ILE 73 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.84 2gyaA1 ILE 73 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 2gyaA1 PRO 74 HA 0.03 0.01 0.83 -0.51 4.44 4.80 2gyaA1 PRO 74 HB2 -0.01 0.02 0.05 -0.04 2.28 2.30 2gyaA1 PRO 74 HB3 0.00 0.01 0.06 -0.04 2.02 2.06 2gyaA1 PRO 74 HG2 -0.00 0.05 -0.10 -0.04 2.03 1.94 2gyaA1 PRO 74 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 2gyaA1 PRO 74 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 2gyaA1 PRO 74 HD3 0.01 0.18 0.14 -0.04 3.65 3.94 2gyaA1 ALA 75 H -0.05 0.21 -0.28 -0.55 8.40 7.73 2gyaA1 ALA 75 HA -0.36 0.08 0.47 -0.75 4.34 3.78 2gyaA1 ALA 75 HB3 -0.33 0.10 -0.10 -0.04 1.41 1.04 2gyaA1 VAL 76 H -0.32 0.05 0.09 -0.55 8.24 7.50 2gyaA1 VAL 76 HA -0.10 0.16 0.92 -0.75 4.13 4.36 2gyaA1 VAL 76 HB -0.06 0.20 -0.02 -0.04 2.12 2.21 2gyaA1 VAL 76 HG13 -0.06 -0.06 -0.28 -0.04 0.97 0.53 2gyaA1 VAL 76 HG23 -0.08 0.01 -0.07 -0.04 0.95 0.77 2gyaA1 VAL 77 H -0.06 0.34 0.13 -0.55 8.24 8.10 2gyaA1 VAL 77 HA -0.07 0.10 0.45 -0.75 4.13 3.85 2gyaA1 VAL 77 HB -0.03 0.12 0.14 -0.04 2.12 2.31 2gyaA1 VAL 77 HG13 -0.02 -0.03 -0.33 -0.04 0.97 0.55 2gyaA1 VAL 77 HG23 -0.03 -0.01 -0.19 -0.04 0.95 0.68 2gyaA1 GLU 78 H -0.06 1.14 0.53 -0.55 8.60 9.66 2gyaA1 GLU 78 HA -0.04 0.12 0.89 -0.75 4.29 4.51 2gyaA1 GLU 78 HB2 -0.06 0.08 -0.05 -0.04 2.09 2.01 2gyaA1 GLU 78 HB3 -0.09 0.01 0.13 -0.04 1.99 2.00 2gyaA1 GLU 78 HG2 -0.05 -0.01 -0.03 -0.04 2.34 2.20 2gyaA1 GLU 78 HG3 -0.04 -0.04 -0.18 -0.04 2.34 2.04 2gyaA1 ARG 79 H -0.04 0.29 0.38 -0.55 8.46 8.53 2gyaA1 ARG 79 HA -0.00 0.06 0.52 -0.75 4.34 4.16 2gyaA1 ARG 79 HB2 -0.01 0.16 -0.12 -0.04 1.90 1.89 2gyaA1 ARG 79 HB3 -0.00 -0.04 -0.06 -0.04 1.80 1.66 2gyaA1 ARG 79 HG2 0.04 0.11 -0.06 -0.04 1.67 1.72 2gyaA1 ARG 79 HG3 0.02 -0.02 0.17 -0.04 1.67 1.79 2gyaA1 ARG 79 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2gyaA1 ARG 79 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 2gyaA1 LEU 80 H 0.03 0.19 0.19 -0.55 8.37 8.24 2gyaA1 LEU 80 HA 0.03 0.24 1.06 -0.75 4.35 4.93 2gyaA1 LEU 80 HB2 -0.00 -0.06 0.03 -0.04 1.64 1.56 2gyaA1 LEU 80 HB3 0.01 -0.02 0.17 -0.04 1.64 1.75 2gyaA1 LEU 80 HG -0.06 -0.00 -0.01 -0.04 1.64 1.53 2gyaA1 LEU 80 HD13 -0.21 0.04 -0.15 -0.04 0.93 0.57 2gyaA1 LEU 80 HD23 -0.05 0.06 -0.16 -0.04 0.89 0.71 2gyaA1 GLU 81 H 0.04 0.44 0.34 -0.55 8.60 8.87 2gyaA1 GLU 81 HA 0.17 0.21 0.93 -0.75 4.29 4.85 2gyaA1 GLU 81 HB2 0.08 0.00 0.03 -0.04 2.09 2.16 2gyaA1 GLU 81 HB3 0.08 -0.08 0.15 -0.04 1.99 2.10 2gyaA1 GLU 81 HG2 0.11 0.05 -0.08 -0.04 2.34 2.39 2gyaA1 GLU 81 HG3 0.16 -0.07 -0.36 -0.04 2.34 2.03 2gyaA1 TYR 82 H 0.19 0.17 0.12 -0.55 8.29 8.23 2gyaA1 TYR 82 HA -0.04 0.46 1.09 -0.75 4.56 5.32 2gyaA1 TYR 82 HB2 -0.03 -0.10 0.16 -0.04 3.06 3.05 2gyaA1 TYR 82 HB3 -0.03 0.06 0.04 -0.04 2.98 3.02 2gyaA1 TYR 82 HD2 -0.01 -0.01 -0.14 -0.04 7.15 6.94 2gyaA1 TYR 82 HE2 -0.00 -0.02 -0.05 -0.04 6.85 6.74 2gyaA1 ASP 83 H -0.08 0.18 0.07 -0.55 8.40 8.02 2gyaA1 ASP 83 HA -0.17 0.04 0.37 -0.75 4.63 4.11 2gyaA1 ASP 83 HB2 -0.13 -0.04 0.06 -0.04 2.71 2.57 2gyaA1 ASP 83 HB3 -0.05 0.12 0.14 -0.04 2.70 2.86 2gyaA1 PRO 84 HA -0.02 0.12 0.49 -0.51 4.44 4.51 2gyaA1 PRO 84 HB2 -0.02 0.05 0.06 -0.04 2.28 2.33 2gyaA1 PRO 84 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 2gyaA1 PRO 84 HG2 -0.11 0.05 0.08 -0.04 2.03 2.00 2gyaA1 PRO 84 HG3 -0.08 0.06 0.07 -0.04 2.03 2.04 2gyaA1 PRO 84 HD2 -0.16 0.10 0.21 -0.04 3.68 3.79 2gyaA1 PRO 84 HD3 -0.22 0.12 0.17 -0.04 3.65 3.68 2gyaA1 ASN 85 H -0.01 0.08 -0.15 -0.55 8.53 7.90 2gyaA1 ASN 85 HA 0.00 0.23 0.87 -0.75 4.76 5.11 2gyaA1 ASN 85 HB2 0.01 0.02 0.13 -0.04 2.88 3.00 2gyaA1 ASN 85 HB3 0.02 0.02 -0.00 -0.04 2.79 2.78 2gyaA1 ASN 85 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.96 2gyaA1 ASN 85 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 2gyaA1 ARG 86 H -0.00 0.23 -0.49 -0.55 8.46 7.65 2gyaA1 ARG 86 HA 0.01 0.12 0.56 -0.75 4.34 4.28 2gyaA1 ARG 86 HB2 -0.01 -0.06 -0.01 -0.04 1.90 1.78 2gyaA1 ARG 86 HB3 0.00 -0.06 -0.03 -0.04 1.80 1.67 2gyaA1 ARG 86 HG2 0.00 0.13 0.05 -0.04 1.67 1.80 2gyaA1 ARG 86 HG3 0.01 -0.03 -0.48 -0.04 1.67 1.12 2gyaA1 ARG 86 HD2 0.00 0.00 -0.06 -0.04 3.22 3.13 2gyaA1 ARG 86 HD3 0.01 0.04 -0.06 -0.04 3.22 3.17 2gyaA1 SER 87 H 0.03 0.16 0.03 -0.55 8.46 8.14 2gyaA1 SER 87 HA 0.13 0.17 0.40 -0.75 4.49 4.44 2gyaA1 SER 87 HB2 0.05 0.01 0.09 -0.04 3.95 4.06 2gyaA1 SER 87 HB3 0.06 -0.03 0.07 -0.04 3.93 3.98 2gyaA1 ALA 88 H 0.01 -0.05 -1.39 -0.55 8.40 6.43 2gyaA1 ALA 88 HA -0.04 0.12 0.53 -0.75 4.34 4.20 2gyaA1 ALA 88 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 2gyaA1 ASN 89 H -0.12 0.19 0.19 -0.55 8.53 8.25 2gyaA1 ASN 89 HA -0.39 0.43 1.18 -0.75 4.76 5.23 2gyaA1 ASN 89 HB2 -0.20 -0.03 0.07 -0.04 2.88 2.68 2gyaA1 ASN 89 HB3 -0.35 -0.01 0.04 -0.04 2.79 2.42 2gyaA1 ASN 89 HD21 -0.04 0.53 0.16 -0.04 7.03 7.64 2gyaA1 ASN 89 HD22 -0.07 -0.15 0.02 -0.04 7.74 7.50 2gyaA1 ILE 90 H -0.13 0.39 0.23 -0.55 8.25 8.19 2gyaA1 ILE 90 HA 0.01 0.06 1.04 -0.75 4.18 4.54 2gyaA1 ILE 90 HB 0.01 -0.04 -0.09 -0.04 1.89 1.74 2gyaA1 ILE 90 HG12 0.03 -0.04 -0.11 -0.04 1.49 1.33 2gyaA1 ILE 90 HG13 -0.54 0.03 -0.12 -0.04 1.21 0.54 2gyaA1 ILE 90 HG23 -0.08 0.01 -0.18 -0.04 0.93 0.64 2gyaA1 ILE 90 HD13 -0.15 0.03 -0.20 -0.04 0.88 0.52 2gyaA1 ALA 91 H 0.08 0.97 0.40 -0.55 8.40 9.31 2gyaA1 ALA 91 HA 0.07 0.22 1.01 -0.75 4.34 4.88 2gyaA1 ALA 91 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 2gyaA1 LEU 92 H 0.02 0.67 0.43 -0.55 8.37 8.94 2gyaA1 LEU 92 HA -0.40 0.11 0.80 -0.75 4.35 4.11 2gyaA1 LEU 92 HB2 -0.53 0.01 0.18 -0.04 1.64 1.26 2gyaA1 LEU 92 HB3 -0.20 -0.16 0.33 -0.04 1.64 1.57 2gyaA1 LEU 92 HG -1.00 0.15 0.11 -0.04 1.64 0.86 2gyaA1 LEU 92 HD13 -0.26 -0.02 -0.01 -0.04 0.93 0.61 2gyaA1 LEU 92 HD23 -0.19 0.00 -0.07 -0.04 0.89 0.59 2gyaA1 VAL 93 H -0.06 0.14 0.15 -0.55 8.24 7.93 2gyaA1 VAL 93 HA -0.09 0.11 1.03 -0.75 4.13 4.42 2gyaA1 VAL 93 HB -0.32 -0.37 0.16 -0.04 2.12 1.55 2gyaA1 VAL 93 HG13 -0.08 0.01 -0.44 -0.04 0.97 0.41 2gyaA1 VAL 93 HG23 0.15 -0.00 -0.10 -0.04 0.95 0.96 2gyaA1 LEU 94 H -0.26 -0.02 0.15 -0.55 8.37 7.69 2gyaA1 LEU 94 HA 0.00 0.08 0.58 -0.75 4.35 4.27 2gyaA1 LEU 94 HB2 -0.07 0.12 -0.38 -0.04 1.64 1.28 2gyaA1 LEU 94 HB3 -0.05 -0.06 0.16 -0.04 1.64 1.64 2gyaA1 LEU 94 HG -0.02 -0.02 -0.03 -0.04 1.64 1.53 2gyaA1 LEU 94 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.82 2gyaA1 LEU 94 HD23 -0.03 0.03 0.08 -0.04 0.89 0.93 2gyaA1 TYR 95 H 0.26 0.15 -0.03 -0.55 8.29 8.12 2gyaA1 TYR 95 HA 0.03 0.23 0.75 -0.75 4.56 4.81 2gyaA1 TYR 95 HB2 0.15 0.04 0.13 -0.04 3.06 3.34 2gyaA1 TYR 95 HB3 0.08 0.03 0.22 -0.04 2.98 3.27 2gyaA1 TYR 95 HD2 0.08 0.06 0.02 -0.04 7.15 7.27 2gyaA1 TYR 95 HE2 0.09 0.05 -0.08 -0.04 6.85 6.86 2gyaA1 LYS 96 H 0.07 0.24 -0.37 -0.55 8.42 7.80 2gyaA1 LYS 96 HA 0.05 0.02 0.30 -0.75 4.32 3.93 2gyaA1 LYS 96 HB2 0.03 0.03 -0.00 -0.04 1.87 1.89 2gyaA1 LYS 96 HB3 0.05 0.02 -0.16 -0.04 1.79 1.66 2gyaA1 LYS 96 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 2gyaA1 LYS 96 HG3 0.03 0.02 -0.05 -0.04 1.46 1.41 2gyaA1 LYS 96 HD2 0.02 0.04 -0.21 -0.04 1.69 1.50 2gyaA1 LYS 96 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 2gyaA1 LYS 96 HE2 0.01 0.02 -0.10 -0.04 2.99 2.88 2gyaA1 LYS 96 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2gyaA1 ASP 97 H 0.04 0.12 0.23 -0.55 8.40 8.25 2gyaA1 ASP 97 HA 0.02 -0.03 0.36 -0.75 4.63 4.24 2gyaA1 ASP 97 HB2 0.01 -0.03 0.06 -0.04 2.71 2.71 2gyaA1 ASP 97 HB3 0.00 -0.02 0.19 -0.04 2.70 2.83 2gyaA1 GLY 98 H 0.07 0.27 0.08 -0.55 8.43 8.30 2gyaA1 GLY 98 HA2 0.05 0.18 0.53 -0.51 4.01 4.26 2gyaA1 GLY 98 HA3 0.05 -0.01 0.31 -0.51 4.01 3.84 2gyaA1 GLU 99 H 0.05 0.20 0.14 -0.55 8.60 8.44 2gyaA1 GLU 99 HA 0.03 0.05 0.27 -0.75 4.29 3.89 2gyaA1 GLU 99 HB2 0.16 0.34 0.69 -0.04 2.09 3.23 2gyaA1 GLU 99 HB3 -0.01 -0.25 0.24 -0.04 1.99 1.93 2gyaA1 GLU 99 HG2 0.75 -0.01 0.01 -0.04 2.34 3.05 2gyaA1 GLU 99 HG3 0.09 0.01 -0.02 -0.04 2.34 2.37 2gyaA1 ARG 100 H 0.02 0.07 0.00 -0.55 8.46 8.00 2gyaA1 ARG 100 HA 0.05 -0.05 0.30 -0.75 4.34 3.89 2gyaA1 ARG 100 HB2 0.04 0.01 0.24 -0.04 1.90 2.14 2gyaA1 ARG 100 HB3 0.04 0.14 0.32 -0.04 1.80 2.25 2gyaA1 ARG 100 HG2 0.05 -0.02 0.00 -0.04 1.67 1.67 2gyaA1 ARG 100 HG3 0.09 -0.03 -0.16 -0.04 1.67 1.53 2gyaA1 ARG 100 HD2 0.04 0.05 -0.21 -0.04 3.22 3.06 2gyaA1 ARG 100 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 2gyaA1 ARG 101 H 0.06 0.18 0.11 -0.55 8.46 8.26 2gyaA1 ARG 101 HA 0.37 0.14 0.44 -0.75 4.34 4.53 2gyaA1 ARG 101 HB2 0.07 0.00 -0.02 -0.04 1.90 1.91 2gyaA1 ARG 101 HB3 0.26 -0.28 0.23 -0.04 1.80 1.97 2gyaA1 ARG 101 HG2 -0.04 0.03 0.08 -0.04 1.67 1.70 2gyaA1 ARG 101 HG3 -0.03 0.14 -0.44 -0.04 1.67 1.29 2gyaA1 ARG 101 HD2 -0.18 0.00 -0.07 -0.04 3.22 2.94 2gyaA1 ARG 101 HD3 -0.20 0.05 -0.08 -0.04 3.22 2.95 2gyaA1 TYR 102 H 0.45 0.23 0.14 -0.55 8.29 8.55 2gyaA1 TYR 102 HA 0.09 0.06 0.84 -0.75 4.56 4.80 2gyaA1 TYR 102 HB2 0.18 0.00 -0.11 -0.04 3.06 3.09 2gyaA1 TYR 102 HB3 0.04 -0.12 -0.21 -0.04 2.98 2.65 2gyaA1 TYR 102 HD2 0.09 -0.08 -0.41 -0.04 7.15 6.71 2gyaA1 TYR 102 HE2 -0.07 0.01 -0.10 -0.04 6.85 6.65 2gyaA1 ILE 103 H 0.22 0.24 0.17 -0.55 8.25 8.34 2gyaA1 ILE 103 HA 0.14 0.10 0.72 -0.75 4.18 4.39 2gyaA1 ILE 103 HB 0.08 -0.02 0.02 -0.04 1.89 1.92 2gyaA1 ILE 103 HG12 0.19 0.07 0.11 -0.04 1.49 1.82 2gyaA1 ILE 103 HG13 0.18 -0.09 -0.59 -0.04 1.21 0.67 2gyaA1 ILE 103 HG23 0.08 0.04 -0.13 -0.04 0.93 0.87 2gyaA1 ILE 103 HD13 0.16 -0.02 -0.09 -0.04 0.88 0.90 2gyaA1 LEU 104 H 0.08 0.19 0.17 -0.55 8.37 8.26 2gyaA1 LEU 104 HA 0.04 -0.02 0.51 -0.75 4.35 4.13 2gyaA1 LEU 104 HB2 0.05 -0.05 0.18 -0.04 1.64 1.79 2gyaA1 LEU 104 HB3 0.04 0.16 0.31 -0.04 1.64 2.11 2gyaA1 LEU 104 HG 0.04 0.00 0.03 -0.04 1.64 1.67 2gyaA1 LEU 104 HD13 0.02 -0.00 -0.30 -0.04 0.93 0.61 2gyaA1 LEU 104 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 2gyaA1 ALA 105 H 0.01 0.14 0.53 -0.55 8.40 8.54 2gyaA1 ALA 105 HA 0.01 0.10 0.72 -0.75 4.34 4.43 2gyaA1 ALA 105 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.41 2gyaA1 PRO 106 HA -0.00 0.11 0.43 -0.51 4.44 4.47 2gyaA1 PRO 106 HB2 0.00 -0.08 0.08 -0.04 2.28 2.24 2gyaA1 PRO 106 HB3 0.00 0.07 0.18 -0.04 2.02 2.24 2gyaA1 PRO 106 HG2 0.01 0.00 0.02 -0.04 2.03 2.02 2gyaA1 PRO 106 HG3 0.01 0.15 0.13 -0.04 2.03 2.28 2gyaA1 PRO 106 HD2 0.01 -0.05 0.15 -0.04 3.68 3.74 2gyaA1 PRO 106 HD3 0.02 0.60 0.44 -0.04 3.65 4.67 2gyaA1 LYS 107 H -0.00 0.19 0.09 -0.55 8.42 8.14 2gyaA1 LYS 107 HA -0.01 0.22 0.93 -0.75 4.32 4.71 2gyaA1 LYS 107 HB2 -0.00 0.03 0.04 -0.04 1.87 1.89 2gyaA1 LYS 107 HB3 -0.00 -0.01 0.22 -0.04 1.79 1.95 2gyaA1 LYS 107 HG2 -0.00 -0.00 -0.15 -0.04 1.46 1.26 2gyaA1 LYS 107 HG3 -0.00 0.02 -0.00 -0.04 1.46 1.43 2gyaA1 LYS 107 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2gyaA1 LYS 107 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 2gyaA1 LYS 107 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2gyaA1 LYS 107 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2gyaA1 GLY 108 H -0.01 0.28 -0.08 -0.55 8.43 8.08 2gyaA1 GLY 108 HA2 -0.00 0.01 0.25 -0.51 4.01 3.76 2gyaA1 GLY 108 HA3 -0.00 0.19 0.70 -0.51 4.01 4.39 2gyaA1 LEU 109 H -0.00 0.13 -0.23 -0.55 8.37 7.72 2gyaA1 LEU 109 HA -0.01 0.03 0.46 -0.75 4.35 4.08 2gyaA1 LEU 109 HB2 -0.00 0.00 0.06 -0.04 1.64 1.66 2gyaA1 LEU 109 HB3 -0.00 0.03 -0.06 -0.04 1.64 1.56 2gyaA1 LEU 109 HG 0.01 0.08 -0.03 -0.04 1.64 1.66 2gyaA1 LEU 109 HD13 -0.00 0.00 -0.11 -0.04 0.93 0.78 2gyaA1 LEU 109 HD23 0.00 -0.03 -0.16 -0.04 0.89 0.67 2gyaA1 LYS 110 H -0.01 0.12 0.17 -0.55 8.42 8.15 2gyaA1 LYS 110 HA -0.01 0.20 0.78 -0.75 4.32 4.53 2gyaA1 LYS 110 HB2 -0.01 0.01 0.01 -0.04 1.87 1.83 2gyaA1 LYS 110 HB3 -0.00 -0.07 0.12 -0.04 1.79 1.80 2gyaA1 LYS 110 HG2 -0.00 0.14 -0.31 -0.04 1.46 1.24 2gyaA1 LYS 110 HG3 -0.00 -0.00 -0.05 -0.04 1.46 1.37 2gyaA1 LYS 110 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2gyaA1 LYS 110 HD3 -0.00 0.12 -0.16 -0.04 1.68 1.60 2gyaA1 LYS 110 HE2 -0.00 -0.05 -0.18 -0.04 2.99 2.72 2gyaA1 LYS 110 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.88 2gyaA1 ALA 111 H -0.01 0.14 0.05 -0.55 8.40 8.04 2gyaA1 ALA 111 HA -0.02 -0.01 0.24 -0.75 4.34 3.80 2gyaA1 ALA 111 HB3 -0.01 0.03 -0.18 -0.04 1.41 1.21 2gyaA1 GLY 112 H -0.03 0.40 0.13 -0.55 8.43 8.39 2gyaA1 GLY 112 HA2 -0.02 0.04 0.38 -0.51 4.01 3.90 2gyaA1 GLY 112 HA3 -0.02 0.15 0.88 -0.51 4.01 4.51 2gyaA1 ASP 113 H -0.02 0.12 -0.32 -0.55 8.40 7.64 2gyaA1 ASP 113 HA -0.02 0.05 0.35 -0.75 4.63 4.26 2gyaA1 ASP 113 HB2 -0.01 0.01 0.02 -0.04 2.71 2.68 2gyaA1 ASP 113 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 2gyaA1 GLN 114 H -0.02 0.12 0.13 -0.55 8.47 8.15 2gyaA1 GLN 114 HA -0.05 0.29 1.30 -0.75 4.36 5.15 2gyaA1 GLN 114 HB2 -0.03 -0.00 0.05 -0.04 2.15 2.12 2gyaA1 GLN 114 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 2gyaA1 GLN 114 HG2 -0.02 -0.02 0.15 -0.04 2.40 2.48 2gyaA1 GLN 114 HG3 -0.01 -0.06 0.32 -0.04 2.39 2.59 2gyaA1 GLN 114 HE21 -0.01 0.00 0.02 -0.04 6.97 6.95 2gyaA1 GLN 114 HE22 -0.01 -0.00 0.04 -0.04 7.69 7.68 2gyaA1 ILE 115 H -0.05 0.00 -0.11 -0.55 8.25 7.54 2gyaA1 ILE 115 HA -0.01 0.02 0.46 -0.75 4.18 3.89 2gyaA1 ILE 115 HB 0.01 0.11 0.06 -0.04 1.89 2.03 2gyaA1 ILE 115 HG12 -0.07 -0.04 -0.02 -0.04 1.49 1.32 2gyaA1 ILE 115 HG13 -0.02 0.02 -0.08 -0.04 1.21 1.08 2gyaA1 ILE 115 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2gyaA1 ILE 115 HD13 -0.09 -0.04 -0.33 -0.04 0.88 0.37 2gyaA1 GLN 116 H -0.00 0.38 0.35 -0.55 8.47 8.65 2gyaA1 GLN 116 HA 0.00 -0.22 0.41 -0.75 4.36 3.80 2gyaA1 GLN 116 HB2 0.00 0.04 0.17 -0.04 2.15 2.32 2gyaA1 GLN 116 HB3 0.01 -0.01 0.02 -0.04 2.02 2.00 2gyaA1 GLN 116 HG2 0.02 0.02 0.07 -0.04 2.40 2.46 2gyaA1 GLN 116 HG3 0.01 -0.05 0.04 -0.04 2.39 2.34 2gyaA1 GLN 116 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2gyaA1 GLN 116 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.59 2gyaA1 SER 117 H 0.03 0.27 0.31 -0.55 8.46 8.52 2gyaA1 SER 117 HA 0.04 0.13 0.73 -0.75 4.49 4.65 2gyaA1 SER 117 HB2 0.11 0.06 -0.10 -0.04 3.95 3.99 2gyaA1 SER 117 HB3 0.10 -0.10 0.03 -0.04 3.93 3.92 2gyaA1 GLY 118 H 0.04 0.27 0.15 -0.55 8.43 8.34 2gyaA1 GLY 118 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 2gyaA1 GLY 118 HA3 0.01 0.13 0.87 -0.51 4.01 4.51 2gyaA1 VAL 119 H 0.00 0.15 0.12 -0.55 8.24 7.96 2gyaA1 VAL 119 HA 0.01 0.13 0.38 -0.75 4.13 3.90 2gyaA1 VAL 119 HB 0.00 0.07 0.06 -0.04 2.12 2.21 2gyaA1 VAL 119 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 2gyaA1 VAL 119 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.82 2gyaA1 ASP 120 H 0.00 -0.08 -0.60 -0.55 8.40 7.18 2gyaA1 ASP 120 HA 0.00 0.22 0.70 -0.75 4.63 4.80 2gyaA1 ASP 120 HB2 0.00 -0.06 0.04 -0.04 2.71 2.66 2gyaA1 ASP 120 HB3 0.00 0.05 0.11 -0.04 2.70 2.82 2gyaA1 ALA 121 H 0.01 0.32 -0.55 -0.55 8.40 7.63 2gyaA1 ALA 121 HA 0.01 0.17 0.61 -0.75 4.34 4.38 2gyaA1 ALA 121 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2gyaA1 ALA 122 HA 0.01 -0.07 0.27 -0.75 4.34 3.80 2gyaA1 ALA 122 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.32 2gyaA1 ILE 123 H 0.01 0.10 0.00 -0.55 8.25 7.81 2gyaA1 ILE 123 HA 0.01 0.17 0.57 -0.75 4.18 4.18 2gyaA1 ILE 123 HB 0.01 -0.00 0.07 -0.04 1.89 1.92 2gyaA1 ILE 123 HG12 0.01 -0.04 0.11 -0.04 1.49 1.53 2gyaA1 ILE 123 HG13 0.01 -0.00 0.20 -0.04 1.21 1.37 2gyaA1 ILE 123 HG23 0.01 0.01 -0.07 -0.04 0.93 0.83 2gyaA1 ILE 123 HD13 0.01 0.01 0.04 -0.04 0.88 0.89 2gyaA1 LYS 124 H 0.01 0.51 0.07 -0.55 8.42 8.46 2gyaA1 LYS 124 HA 0.01 0.18 0.80 -0.75 4.32 4.56 2gyaA1 LYS 124 HB2 0.01 -0.01 -0.27 -0.04 1.87 1.55 2gyaA1 LYS 124 HB3 0.01 -0.00 -0.11 -0.04 1.79 1.64 2gyaA1 LYS 124 HG2 0.01 0.09 -0.23 -0.04 1.46 1.28 2gyaA1 LYS 124 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 2gyaA1 LYS 124 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.55 2gyaA1 LYS 124 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.52 2gyaA1 LYS 124 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 2gyaA1 LYS 124 HE3 0.01 0.04 -0.04 -0.04 2.99 2.95 2gyaA1 PRO 125 HA 0.01 0.12 0.40 -0.51 4.44 4.46 2gyaA1 PRO 125 HB2 0.01 -0.02 0.21 -0.04 2.28 2.44 2gyaA1 PRO 125 HB3 0.02 0.06 0.08 -0.04 2.02 2.13 2gyaA1 PRO 125 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 2gyaA1 PRO 125 HG3 0.01 0.03 -0.01 -0.04 2.03 2.02 2gyaA1 PRO 125 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 2gyaA1 PRO 125 HD3 0.01 0.17 0.17 -0.04 3.65 3.95 2gyaA1 GLY 126 H 0.01 0.21 0.35 -0.55 8.43 8.45 2gyaA1 GLY 126 HA2 0.02 -0.05 0.39 -0.51 4.01 3.86 2gyaA1 GLY 126 HA3 0.02 0.15 0.82 -0.51 4.01 4.49 2gyaA1 ASN 127 H 0.02 0.76 0.21 -0.55 8.53 8.97 2gyaA1 ASN 127 HA 0.04 0.03 0.78 -0.75 4.76 4.86 2gyaA1 ASN 127 HB2 0.02 -0.12 0.27 -0.04 2.88 3.01 2gyaA1 ASN 127 HB3 0.03 0.22 0.10 -0.04 2.79 3.10 2gyaA1 ASN 127 HD21 0.02 -0.08 -0.05 -0.04 7.03 6.88 2gyaA1 ASN 127 HD22 0.04 0.01 0.06 -0.04 7.74 7.81 2gyaA1 THR 128 H 0.05 0.10 0.25 -0.55 8.28 8.13 2gyaA1 THR 128 HA 0.01 0.08 0.69 -0.75 4.39 4.43 2gyaA1 THR 128 HB 0.04 -0.05 0.05 -0.04 4.32 4.32 2gyaA1 THR 128 HG23 0.01 0.09 0.07 -0.04 1.22 1.35 2gyaA1 LEU 129 H 0.01 0.14 0.21 -0.55 8.37 8.18 2gyaA1 LEU 129 HA 0.02 0.20 0.75 -0.75 4.35 4.57 2gyaA1 LEU 129 HB2 0.01 -0.03 -0.02 -0.04 1.64 1.56 2gyaA1 LEU 129 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 2gyaA1 LEU 129 HG 0.01 -0.07 -0.25 -0.04 1.64 1.28 2gyaA1 LEU 129 HD13 0.02 0.05 -0.14 -0.04 0.93 0.82 2gyaA1 LEU 129 HD23 0.01 0.06 -0.61 -0.04 0.89 0.31 2gyaA1 PRO 130 HA 0.01 0.22 0.82 -0.51 4.44 4.97 2gyaA1 PRO 130 HB2 0.01 0.01 0.13 -0.04 2.28 2.38 2gyaA1 PRO 130 HB3 0.01 0.06 -0.00 -0.04 2.02 2.05 2gyaA1 PRO 130 HG2 0.01 0.03 -0.03 -0.04 2.03 2.00 2gyaA1 PRO 130 HG3 0.02 0.05 -0.17 -0.04 2.03 1.88 2gyaA1 PRO 130 HD2 0.01 0.07 0.02 -0.04 3.68 3.74 2gyaA1 PRO 130 HD3 0.02 0.19 0.10 -0.04 3.65 3.91 2gyaA1 MET 131 H 0.00 0.21 -0.06 -0.55 8.47 8.07 2gyaA1 MET 131 HA 0.00 0.07 0.34 -0.75 4.52 4.18 2gyaA1 MET 131 HB2 0.00 0.02 -0.19 -0.04 2.15 1.94 2gyaA1 MET 131 HB3 -0.00 0.07 -0.04 -0.04 2.03 2.02 2gyaA1 MET 131 HG2 0.00 0.05 -0.14 -0.04 2.63 2.50 2gyaA1 MET 131 HG3 0.00 0.02 -0.07 -0.04 2.56 2.46 2gyaA1 MET 131 HE3 0.01 0.00 -0.34 -0.04 2.10 1.72 2gyaA1 ARG 132 H -0.00 0.14 0.14 -0.55 8.46 8.18 2gyaA1 ARG 132 HA -0.01 -0.02 0.28 -0.75 4.34 3.84 2gyaA1 ARG 132 HB2 -0.01 -0.00 0.13 -0.04 1.90 1.98 2gyaA1 ARG 132 HB3 -0.00 0.03 0.01 -0.04 1.80 1.80 2gyaA1 ARG 132 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 2gyaA1 ARG 132 HG3 -0.01 -0.01 0.11 -0.04 1.67 1.72 2gyaA1 ARG 132 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 2gyaA1 ARG 132 HD3 -0.01 0.08 0.00 -0.04 3.22 3.24 2gyaA1 ASN 133 H 0.00 -0.07 -1.74 -0.55 8.53 6.17 2gyaA1 ASN 133 HA 0.00 0.14 0.85 -0.75 4.76 5.00 2gyaA1 ASN 133 HB2 0.01 -0.10 -0.15 -0.04 2.88 2.59 2gyaA1 ASN 133 HB3 0.01 -0.01 -0.08 -0.04 2.79 2.66 2gyaA1 ASN 133 HD21 0.00 -0.09 -0.10 -0.04 7.03 6.80 2gyaA1 ASN 133 HD22 0.00 0.34 -0.19 -0.04 7.74 7.86 2gyaA1 ILE 134 H 0.00 0.13 -0.01 -0.55 8.25 7.82 2gyaA1 ILE 134 HA 0.01 0.10 0.58 -0.75 4.18 4.10 2gyaA1 ILE 134 HB 0.00 -0.03 0.09 -0.04 1.89 1.91 2gyaA1 ILE 134 HG12 0.01 -0.13 -0.10 -0.04 1.49 1.22 2gyaA1 ILE 134 HG13 0.00 -0.00 -0.05 -0.04 1.21 1.11 2gyaA1 ILE 134 HG23 0.01 0.05 -0.17 -0.04 0.93 0.78 2gyaA1 ILE 134 HD13 0.01 0.03 -0.09 -0.04 0.88 0.79 2gyaA1 PRO 135 HA 0.00 0.05 0.23 -0.51 4.44 4.21 2gyaA1 PRO 135 HB2 0.01 0.01 -0.12 -0.04 2.28 2.13 2gyaA1 PRO 135 HB3 0.01 -0.01 0.07 -0.04 2.02 2.04 2gyaA1 PRO 135 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 2gyaA1 PRO 135 HG3 0.00 0.08 0.05 -0.04 2.03 2.12 2gyaA1 PRO 135 HD2 0.01 0.05 0.12 -0.04 3.68 3.81 2gyaA1 PRO 135 HD3 0.01 0.31 0.33 -0.04 3.65 4.25 2gyaA1 VAL 136 H 0.00 0.15 0.05 -0.55 8.24 7.90 2gyaA1 VAL 136 HA 0.01 0.07 0.66 -0.75 4.13 4.12 2gyaA1 VAL 136 HB 0.00 0.02 0.01 -0.04 2.12 2.11 2gyaA1 VAL 136 HG13 0.00 0.05 -0.45 -0.04 0.97 0.53 2gyaA1 VAL 136 HG23 -0.00 -0.01 -0.25 -0.04 0.95 0.64 2gyaA1 GLY 137 H 0.01 -0.00 0.01 -0.55 8.43 7.91 2gyaA1 GLY 137 HA2 0.02 0.12 0.24 -0.51 4.01 3.88 2gyaA1 GLY 137 HA3 0.02 0.18 0.72 -0.51 4.01 4.42 2gyaA1 SER 138 H 0.03 0.02 -0.01 -0.55 8.46 7.95 2gyaA1 SER 138 HA 0.05 0.18 0.88 -0.75 4.49 4.85 2gyaA1 SER 138 HB2 0.02 0.01 -0.23 -0.04 3.95 3.72 2gyaA1 SER 138 HB3 0.02 0.04 -0.08 -0.04 3.93 3.87 2gyaA1 THR 139 H 0.08 0.14 0.11 -0.55 8.28 8.07 2gyaA1 THR 139 HA 0.25 -0.08 0.37 -0.75 4.39 4.18 2gyaA1 THR 139 HB 0.08 0.01 0.13 -0.04 4.32 4.50 2gyaA1 THR 139 HG23 0.02 -0.02 0.07 -0.04 1.22 1.25 2gyaA1 VAL 140 H 0.21 -0.15 0.20 -0.55 8.24 7.94 2gyaA1 VAL 140 HA 0.01 0.45 1.13 -0.75 4.13 4.97 2gyaA1 VAL 140 HB 0.06 -0.56 -0.89 -0.04 2.12 0.69 2gyaA1 VAL 140 HG13 -0.01 -0.26 0.00 -0.04 0.97 0.66 2gyaA1 VAL 140 HG23 0.03 0.09 -0.31 -0.04 0.95 0.72 2gyaA1 HIS 141 H 0.01 0.25 0.02 -0.55 8.41 8.15 2gyaA1 HIS 141 HA 0.05 -0.10 0.18 -0.75 4.63 4.01 2gyaA1 HIS 141 HB2 0.06 -0.14 -0.08 -0.04 3.26 3.07 2gyaA1 HIS 141 HB3 0.09 0.74 0.92 -0.04 3.20 4.91 2gyaA1 HIS 141 HD2 0.03 0.05 -1.22 -0.04 6.97 5.78 2gyaA1 HIS 141 HE1 0.02 -0.04 -0.21 -0.04 7.75 7.48 2gyaA1 ASN 142 H 0.16 0.04 0.05 -0.55 8.53 8.23 2gyaA1 ASN 142 HA 0.09 0.06 0.36 -0.75 4.76 4.52 2gyaA1 ASN 142 HB2 0.44 -0.04 -0.34 -0.04 2.88 2.90 2gyaA1 ASN 142 HB3 0.01 0.05 0.29 -0.04 2.79 3.09 2gyaA1 ASN 142 HD21 0.06 -0.03 -0.05 -0.04 7.03 6.98 2gyaA1 ASN 142 HD22 0.16 -0.04 -0.04 -0.04 7.74 7.79 2gyaA1 VAL 143 H 0.03 0.26 0.08 -0.55 8.24 8.06 2gyaA1 VAL 143 HA -0.00 0.03 1.12 -0.75 4.13 4.53 2gyaA1 VAL 143 HB 0.01 0.11 0.05 -0.04 2.12 2.25 2gyaA1 VAL 143 HG13 0.01 -0.04 -0.34 -0.04 0.97 0.56 2gyaA1 VAL 143 HG23 0.02 0.04 0.16 -0.04 0.95 1.13 2gyaA1 GLU 144 H -0.00 0.09 0.07 -0.55 8.60 8.21 2gyaA1 GLU 144 HA 0.00 -0.28 0.36 -0.75 4.29 3.62 2gyaA1 GLU 144 HB2 0.00 -0.17 0.23 -0.04 2.09 2.11 2gyaA1 GLU 144 HB3 0.00 0.30 0.25 -0.04 1.99 2.50 2gyaA1 GLU 144 HG2 -0.01 -0.06 0.14 -0.04 2.34 2.38 2gyaA1 GLU 144 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.31 2gyaA1 MET 145 H 0.01 -0.06 0.21 -0.55 8.47 8.08 2gyaA1 MET 145 HA 0.01 0.23 0.78 -0.75 4.52 4.79 2gyaA1 MET 145 HB2 0.01 -0.04 0.05 -0.04 2.15 2.13 2gyaA1 MET 145 HB3 0.01 0.01 -0.03 -0.04 2.03 1.98 2gyaA1 MET 145 HG2 0.01 0.03 0.05 -0.04 2.63 2.67 2gyaA1 MET 145 HG3 0.01 0.02 -0.01 -0.04 2.56 2.54 2gyaA1 MET 145 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 2gyaA1 LYS 146 H 0.01 -0.05 0.16 -0.55 8.42 7.98 2gyaA1 LYS 146 HA 0.01 0.14 0.55 -0.75 4.32 4.27 2gyaA1 LYS 146 HB2 0.01 -0.05 -0.06 -0.04 1.87 1.73 2gyaA1 LYS 146 HB3 0.01 0.11 0.13 -0.04 1.79 2.00 2gyaA1 LYS 146 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 2gyaA1 LYS 146 HG3 0.01 -0.01 0.10 -0.04 1.46 1.52 2gyaA1 LYS 146 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 2gyaA1 LYS 146 HD3 0.01 0.44 -1.15 -0.04 1.68 0.94 2gyaA1 LYS 146 HE2 0.02 0.02 -0.09 -0.04 2.99 2.90 2gyaA1 LYS 146 HE3 0.01 0.04 -0.11 -0.04 2.99 2.89 2gyaA1 PRO 147 HA 0.00 0.04 1.08 -0.51 4.44 5.05 2gyaA1 PRO 147 HB2 0.01 0.14 -0.07 -0.04 2.28 2.32 2gyaA1 PRO 147 HB3 0.01 -0.08 -1.33 -0.04 2.02 0.57 2gyaA1 PRO 147 HG2 0.01 0.08 0.14 -0.04 2.03 2.21 2gyaA1 PRO 147 HG3 0.01 0.01 -0.06 -0.04 2.03 1.95 2gyaA1 PRO 147 HD2 0.01 0.14 0.16 -0.04 3.68 3.95 2gyaA1 PRO 147 HD3 0.01 0.05 0.03 -0.04 3.65 3.71 2gyaA1 GLY 148 H -0.00 0.00 0.13 -0.55 8.43 8.01 2gyaA1 GLY 148 HA2 -0.00 0.07 0.28 -0.51 4.01 3.85 2gyaA1 GLY 148 HA3 -0.00 0.27 0.98 -0.51 4.01 4.75 2gyaA1 LYS 149 H -0.03 0.05 0.07 -0.55 8.42 7.96 2gyaA1 LYS 149 HA -0.05 0.06 0.31 -0.75 4.32 3.88 2gyaA1 LYS 149 HB2 -0.03 0.02 0.10 -0.04 1.87 1.92 2gyaA1 LYS 149 HB3 -0.02 0.30 0.60 -0.04 1.79 2.63 2gyaA1 LYS 149 HG2 -0.01 0.01 -0.11 -0.04 1.46 1.32 2gyaA1 LYS 149 HG3 -0.01 -0.22 -0.54 -0.04 1.46 0.65 2gyaA1 LYS 149 HD2 -0.02 0.21 -1.28 -0.04 1.69 0.56 2gyaA1 LYS 149 HD3 -0.01 0.08 -0.34 -0.04 1.68 1.37 2gyaA1 LYS 149 HE2 0.01 0.05 -0.18 -0.04 2.99 2.82 2gyaA1 LYS 149 HE3 0.00 -0.21 -0.20 -0.04 2.99 2.54 2gyaA1 GLY 150 H -0.02 -0.03 -0.07 -0.55 8.43 7.77 2gyaA1 GLY 150 HA2 -0.01 -0.19 0.43 -0.51 4.01 3.73 2gyaA1 GLY 150 HA3 -0.02 0.07 0.29 -0.51 4.01 3.84 2gyaA1 GLY 151 H -0.00 -0.11 -0.01 -0.55 8.43 7.77 2gyaA1 GLY 151 HA2 0.00 -0.05 0.23 -0.51 4.01 3.68 2gyaA1 GLY 151 HA3 -0.01 0.34 0.73 -0.51 4.01 4.56 2gyaA1 GLN 152 H 0.01 0.09 -0.13 -0.55 8.47 7.89 2gyaA1 GLN 152 HA -0.00 0.14 0.29 -0.75 4.36 4.04 2gyaA1 GLN 152 HB2 0.00 0.28 0.14 -0.04 2.15 2.54 2gyaA1 GLN 152 HB3 0.01 -0.12 -0.13 -0.04 2.02 1.73 2gyaA1 GLN 152 HG2 0.00 0.00 -0.04 -0.04 2.40 2.32 2gyaA1 GLN 152 HG3 0.00 -0.02 -0.31 -0.04 2.39 2.02 2gyaA1 GLN 152 HE21 -0.03 0.08 -0.02 -0.04 6.97 6.95 2gyaA1 GLN 152 HE22 -0.01 -0.07 -0.14 -0.04 7.69 7.43 2gyaA1 LEU 153 H 0.01 0.21 0.01 -0.55 8.37 8.06 2gyaA1 LEU 153 HA 0.01 0.24 1.12 -0.75 4.35 4.97 2gyaA1 LEU 153 HB2 0.02 0.05 0.19 -0.04 1.64 1.86 2gyaA1 LEU 153 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 2gyaA1 LEU 153 HG 0.01 -0.02 0.00 -0.04 1.64 1.60 2gyaA1 LEU 153 HD13 0.00 0.03 -0.20 -0.04 0.93 0.72 2gyaA1 LEU 153 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 2gyaA1 ALA 154 H 0.02 0.22 -0.02 -0.55 8.40 8.07 2gyaA1 ALA 154 HA 0.04 -0.10 0.36 -0.75 4.34 3.89 2gyaA1 ALA 154 HB3 0.09 -0.01 0.31 -0.04 1.41 1.75 2gyaA1 ARG 155 H 0.01 -0.15 0.18 -0.55 8.46 7.95 2gyaA1 ARG 155 HA -0.02 0.13 0.30 -0.75 4.34 4.00 2gyaA1 ARG 155 HB2 0.01 0.05 0.18 -0.04 1.90 2.09 2gyaA1 ARG 155 HB3 0.04 0.20 0.12 -0.04 1.80 2.12 2gyaA1 ARG 155 HG2 0.01 -0.25 -0.41 -0.04 1.67 0.98 2gyaA1 ARG 155 HG3 0.00 0.03 -0.16 -0.04 1.67 1.50 2gyaA1 ARG 155 HD2 0.01 0.03 -0.10 -0.04 3.22 3.12 2gyaA1 ARG 155 HD3 0.02 0.04 -0.06 -0.04 3.22 3.18 2gyaA1 SER 156 H -0.01 -0.11 0.12 -0.55 8.46 7.91 2gyaA1 SER 156 HA -0.03 0.34 0.80 -0.75 4.49 4.86 2gyaA1 SER 156 HB2 -0.04 0.12 0.16 -0.04 3.95 4.15 2gyaA1 SER 156 HB3 -0.01 -0.06 0.11 -0.04 3.93 3.93 2gyaA1 ALA 157 H -0.01 0.13 0.14 -0.55 8.40 8.11 2gyaA1 ALA 157 HA 0.01 0.26 0.24 -0.75 4.34 4.09 2gyaA1 ALA 157 HB3 0.08 0.01 0.24 -0.04 1.41 1.70 2gyaA1 GLY 158 H -0.04 1.03 0.20 -0.55 8.43 9.09 2gyaA1 GLY 158 HA2 -0.05 -0.17 0.35 -0.51 4.01 3.62 2gyaA1 GLY 158 HA3 0.00 0.22 0.85 -0.51 4.01 4.57 2gyaA1 THR 159 H 0.08 0.07 -0.16 -0.55 8.28 7.72 2gyaA1 THR 159 HA 0.33 0.01 0.28 -0.75 4.39 4.26 2gyaA1 THR 159 HB 0.09 -0.10 -0.01 -0.04 4.32 4.26 2gyaA1 THR 159 HG23 0.11 -0.00 -0.43 -0.04 1.22 0.86 2gyaA1 TYR 160 H 0.46 0.16 0.20 -0.55 8.29 8.56 2gyaA1 TYR 160 HA 0.12 1.00 0.95 -0.75 4.56 5.88 2gyaA1 TYR 160 HB2 0.04 -0.35 0.13 -0.04 3.06 2.84 2gyaA1 TYR 160 HB3 0.06 0.27 0.17 -0.04 2.98 3.44 2gyaA1 TYR 160 HD2 0.03 -0.20 0.06 -0.04 7.15 7.00 2gyaA1 TYR 160 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 2gyaA1 VAL 161 H 0.16 -0.09 -0.95 -0.55 8.24 6.81 2gyaA1 VAL 161 HA 0.02 0.25 0.71 -0.75 4.13 4.37 2gyaA1 VAL 161 HB 0.07 -0.24 0.08 -0.04 2.12 1.98 2gyaA1 VAL 161 HG13 0.03 0.03 0.07 -0.04 0.97 1.06 2gyaA1 VAL 161 HG23 0.08 0.02 -0.15 -0.04 0.95 0.86 2gyaA1 GLN 162 H 0.04 0.01 -0.42 -0.55 8.47 7.55 2gyaA1 GLN 162 HA 0.05 0.36 0.32 -0.75 4.36 4.34 2gyaA1 GLN 162 HB2 0.11 -0.13 -0.25 -0.04 2.15 1.83 2gyaA1 GLN 162 HB3 -0.02 0.00 -0.12 -0.04 2.02 1.85 2gyaA1 GLN 162 HG2 0.02 0.24 -0.11 -0.04 2.40 2.51 2gyaA1 GLN 162 HG3 0.05 -0.05 -0.35 -0.04 2.39 1.99 2gyaA1 GLN 162 HE21 0.09 0.02 -0.15 -0.04 6.97 6.89 2gyaA1 GLN 162 HE22 0.13 -0.14 -0.47 -0.04 7.69 7.17 2gyaA1 ILE 163 H 0.02 -0.02 0.17 -0.55 8.25 7.86 2gyaA1 ILE 163 HA 0.01 0.25 0.77 -0.75 4.18 4.45 2gyaA1 ILE 163 HB 0.01 -0.11 0.04 -0.04 1.89 1.78 2gyaA1 ILE 163 HG12 0.01 0.12 -0.04 -0.04 1.49 1.54 2gyaA1 ILE 163 HG13 0.01 0.09 -0.08 -0.04 1.21 1.20 2gyaA1 ILE 163 HG23 0.00 -0.16 0.06 -0.04 0.93 0.80 2gyaA1 ILE 163 HD13 0.02 0.05 0.13 -0.04 0.88 1.03 2gyaA1 VAL 164 H 0.00 -0.01 0.19 -0.55 8.24 7.87 2gyaA1 VAL 164 HA 0.00 0.16 0.65 -0.75 4.13 4.19 2gyaA1 VAL 164 HB 0.01 -0.07 -0.01 -0.04 2.12 2.01 2gyaA1 VAL 164 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 2gyaA1 VAL 164 HG23 -0.00 0.01 -0.29 -0.04 0.95 0.63 2gyaA1 ALA 165 H -0.00 0.09 0.21 -0.55 8.40 8.15 2gyaA1 ALA 165 HA -0.01 0.11 0.55 -0.75 4.34 4.24 2gyaA1 ALA 165 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.37 2gyaA1 ARG 166 H -0.03 0.15 0.13 -0.55 8.46 8.16 2gyaA1 ARG 166 HA -0.04 0.25 0.92 -0.75 4.34 4.71 2gyaA1 ARG 166 HB2 -0.03 -0.02 -0.03 -0.04 1.90 1.78 2gyaA1 ARG 166 HB3 -0.03 0.01 0.04 -0.04 1.80 1.78 2gyaA1 ARG 166 HG2 -0.02 0.06 -0.19 -0.04 1.67 1.48 2gyaA1 ARG 166 HG3 -0.01 -0.16 -0.29 -0.04 1.67 1.16 2gyaA1 ARG 166 HD2 -0.01 0.01 -0.20 -0.04 3.22 2.97 2gyaA1 ARG 166 HD3 -0.01 0.23 -0.23 -0.04 3.22 3.18 2gyaA1 ASP 167 H -0.07 0.33 0.14 -0.55 8.40 8.25 2gyaA1 ASP 167 HA -0.11 -0.01 0.44 -0.75 4.63 4.19 2gyaA1 ASP 167 HB2 -0.28 0.14 -0.04 -0.04 2.71 2.48 2gyaA1 ASP 167 HB3 -0.35 0.60 -0.10 -0.04 2.70 2.80 2gyaA1 GLY 168 H -0.08 0.09 0.14 -0.55 8.43 8.04 2gyaA1 GLY 168 HA2 -0.03 0.11 0.45 -0.51 4.01 4.03 2gyaA1 GLY 168 HA3 -0.03 -0.01 0.36 -0.51 4.01 3.82 2gyaA1 ALA 169 H -0.07 -0.05 -0.05 -0.55 8.40 7.68 2gyaA1 ALA 169 HA 0.03 0.15 0.66 -0.75 4.34 4.42 2gyaA1 ALA 169 HB3 0.08 -0.03 0.07 -0.04 1.41 1.49 2gyaA1 TYR 170 H -0.20 -0.06 -0.05 -0.55 8.29 7.43 2gyaA1 TYR 170 HA 0.00 0.43 0.86 -0.75 4.56 5.09 2gyaA1 TYR 170 HB2 0.00 0.04 0.16 -0.04 3.06 3.22 2gyaA1 TYR 170 HB3 0.00 -0.05 -0.14 -0.04 2.98 2.74 2gyaA1 TYR 170 HD2 0.00 -0.09 -0.08 -0.04 7.15 6.94 2gyaA1 TYR 170 HE2 0.00 -0.03 -0.06 -0.04 6.85 6.72 2gyaA1 VAL 171 H 0.43 0.14 0.12 -0.55 8.24 8.39 2gyaA1 VAL 171 HA -0.07 -0.08 0.28 -0.75 4.13 3.51 2gyaA1 VAL 171 HB -0.05 0.19 0.10 -0.04 2.12 2.31 2gyaA1 VAL 171 HG13 0.04 0.04 -0.17 -0.04 0.97 0.84 2gyaA1 VAL 171 HG23 -0.00 -0.03 -0.10 -0.04 0.95 0.78 2gyaA1 THR 172 H 0.13 0.08 0.02 -0.55 8.28 7.96 2gyaA1 THR 172 HA 0.12 0.01 0.22 -0.75 4.39 3.99 2gyaA1 THR 172 HB 0.05 0.03 -0.03 -0.04 4.32 4.32 2gyaA1 THR 172 HG23 0.11 0.01 0.01 -0.04 1.22 1.31 2gyaA1 LEU 173 H 0.04 -0.04 -0.04 -0.55 8.37 7.78 2gyaA1 LEU 173 HA 0.02 -0.08 0.37 -0.75 4.35 3.90 2gyaA1 LEU 173 HB2 0.03 0.56 0.53 -0.04 1.64 2.72 2gyaA1 LEU 173 HB3 0.02 -0.09 0.08 -0.04 1.64 1.61 2gyaA1 LEU 173 HG 0.05 -0.11 -1.34 -0.04 1.64 0.20 2gyaA1 LEU 173 HD13 0.03 0.03 -0.03 -0.04 0.93 0.92 2gyaA1 LEU 173 HD23 0.02 -0.04 -0.12 -0.04 0.89 0.71 2gyaA1 ARG 174 H 0.01 0.16 0.05 -0.55 8.46 8.13 2gyaA1 ARG 174 HA 0.01 0.18 0.37 -0.75 4.34 4.15 2gyaA1 ARG 174 HB2 0.01 -0.13 -0.15 -0.04 1.90 1.58 2gyaA1 ARG 174 HB3 0.01 -0.02 -0.10 -0.04 1.80 1.65 2gyaA1 ARG 174 HG2 -0.01 0.03 -0.07 -0.04 1.67 1.58 2gyaA1 ARG 174 HG3 -0.01 0.08 -0.40 -0.04 1.67 1.30 2gyaA1 ARG 174 HD2 -0.02 0.08 -0.16 -0.04 3.22 3.08 2gyaA1 ARG 174 HD3 -0.01 -0.04 -0.15 -0.04 3.22 2.99 2gyaA1 LEU 175 H 0.01 0.09 -0.14 -0.55 8.37 7.79 2gyaA1 LEU 175 HA 0.01 0.08 0.31 -0.75 4.35 4.00 2gyaA1 LEU 175 HB2 0.01 0.31 -0.44 -0.04 1.64 1.48 2gyaA1 LEU 175 HB3 0.01 -0.43 0.37 -0.04 1.64 1.55 2gyaA1 LEU 175 HG 0.01 0.12 0.06 -0.04 1.64 1.79 2gyaA1 LEU 175 HD13 0.01 0.01 0.04 -0.04 0.93 0.96 2gyaA1 LEU 175 HD23 0.02 -0.03 0.04 -0.04 0.89 0.88 2gyaA1 ARG 176 H 0.01 0.14 0.17 -0.55 8.46 8.23 2gyaA1 ARG 176 HA 0.02 0.14 0.58 -0.75 4.34 4.32 2gyaA1 ARG 176 HB2 0.02 0.00 0.16 -0.04 1.90 2.04 2gyaA1 ARG 176 HB3 0.02 0.03 -0.07 -0.04 1.80 1.74 2gyaA1 ARG 176 HG2 0.02 -0.03 -0.08 -0.04 1.67 1.55 2gyaA1 ARG 176 HG3 0.02 0.03 0.01 -0.04 1.67 1.68 2gyaA1 ARG 176 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 2gyaA1 ARG 176 HD3 0.02 -0.11 -0.04 -0.04 3.22 3.05 2gyaA1 SER 177 H 0.01 0.03 0.08 -0.55 8.46 8.04 2gyaA1 SER 177 HA 0.01 0.23 0.97 -0.75 4.49 4.95 2gyaA1 SER 177 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 2gyaA1 SER 177 HB3 0.02 -0.04 -0.03 -0.04 3.93 3.84 2gyaA1 GLY 178 H 0.00 -0.05 -0.07 -0.55 8.43 7.77 2gyaA1 GLY 178 HA2 -0.00 -0.01 0.16 -0.51 4.01 3.65 2gyaA1 GLY 178 HA3 -0.00 0.16 0.64 -0.51 4.01 4.29 2gyaA1 GLU 179 H 0.01 0.90 0.18 -0.55 8.60 9.14 2gyaA1 GLU 179 HA 0.01 0.12 0.76 -0.75 4.29 4.42 2gyaA1 GLU 179 HB2 0.00 0.05 -0.12 -0.04 2.09 1.98 2gyaA1 GLU 179 HB3 0.01 -0.10 0.11 -0.04 1.99 1.97 2gyaA1 GLU 179 HG2 0.01 0.04 -0.36 -0.04 2.34 1.99 2gyaA1 GLU 179 HG3 0.01 0.03 -0.07 -0.04 2.34 2.27 2gyaA1 MET 180 H 0.01 0.13 -0.01 -0.55 8.47 8.05 2gyaA1 MET 180 HA 0.02 -0.04 0.06 -0.75 4.52 3.80 2gyaA1 MET 180 HB2 0.02 0.02 0.12 -0.04 2.15 2.27 2gyaA1 MET 180 HB3 0.03 -0.03 -0.10 -0.04 2.03 1.88 2gyaA1 MET 180 HG2 0.02 0.01 0.00 -0.04 2.63 2.62 2gyaA1 MET 180 HG3 0.02 0.01 -0.03 -0.04 2.56 2.53 2gyaA1 MET 180 HE3 0.02 0.00 -0.07 -0.04 2.10 2.01 2gyaA1 ARG 181 H 0.02 0.81 0.66 -0.55 8.46 9.40 2gyaA1 ARG 181 HA 0.01 -0.02 0.85 -0.75 4.34 4.43 2gyaA1 ARG 181 HB2 0.01 -0.07 0.05 -0.04 1.90 1.84 2gyaA1 ARG 181 HB3 0.02 -0.07 0.21 -0.04 1.80 1.92 2gyaA1 ARG 181 HG2 0.01 -0.11 0.06 -0.04 1.67 1.60 2gyaA1 ARG 181 HG3 0.02 0.20 -0.16 -0.04 1.67 1.69 2gyaA1 ARG 181 HD2 0.01 -0.09 0.03 -0.04 3.22 3.12 2gyaA1 ARG 181 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 2gyaA1 LYS 182 H 0.01 -0.00 0.10 -0.55 8.42 7.97 2gyaA1 LYS 182 HA 0.07 0.69 0.76 -0.75 4.32 5.09 2gyaA1 LYS 182 HB2 0.04 -0.15 0.01 -0.04 1.87 1.73 2gyaA1 LYS 182 HB3 0.01 -0.10 0.02 -0.04 1.79 1.69 2gyaA1 LYS 182 HG2 -0.03 0.01 0.06 -0.04 1.46 1.46 2gyaA1 LYS 182 HG3 -0.04 0.03 -0.25 -0.04 1.46 1.16 2gyaA1 LYS 182 HD2 -0.13 -0.01 -0.05 -0.04 1.69 1.47 2gyaA1 LYS 182 HD3 -0.28 -0.05 -0.07 -0.04 1.68 1.25 2gyaA1 LYS 182 HE2 -0.22 -0.03 -0.03 -0.04 2.99 2.66 2gyaA1 LYS 182 HE3 -0.15 -0.04 -0.04 -0.04 2.99 2.72 2gyaA1 VAL 183 H 0.12 0.16 0.31 -0.55 8.24 8.28 2gyaA1 VAL 183 HA 0.03 -0.00 0.46 -0.75 4.13 3.87 2gyaA1 VAL 183 HB 0.03 -0.09 0.12 -0.04 2.12 2.14 2gyaA1 VAL 183 HG13 0.02 0.10 0.20 -0.04 0.97 1.25 2gyaA1 VAL 183 HG23 0.04 0.06 -0.26 -0.04 0.95 0.74 2gyaA1 GLU 184 H 0.04 0.10 0.17 -0.55 8.60 8.36 2gyaA1 GLU 184 HA 0.07 0.16 0.45 -0.75 4.29 4.21 2gyaA1 GLU 184 HB2 0.03 0.01 0.16 -0.04 2.09 2.25 2gyaA1 GLU 184 HB3 0.02 -0.05 0.08 -0.04 1.99 2.00 2gyaA1 GLU 184 HG2 0.02 -0.45 0.14 -0.04 2.34 2.02 2gyaA1 GLU 184 HG3 0.03 0.08 0.13 -0.04 2.34 2.53 2gyaA1 ALA 185 H 0.03 0.14 0.13 -0.55 8.40 8.15 2gyaA1 ALA 185 HA 0.01 0.10 0.87 -0.75 4.34 4.57 2gyaA1 ALA 185 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2gyaA1 ASP 186 H 0.01 -0.29 0.02 -0.55 8.40 7.59 2gyaA1 ASP 186 HA 0.01 0.11 0.43 -0.75 4.63 4.41 2gyaA1 ASP 186 HB2 0.01 -0.10 -0.16 -0.04 2.71 2.43 2gyaA1 ASP 186 HB3 0.01 -0.02 0.11 -0.04 2.70 2.77 2gyaA1 CYS 187 H 0.01 -0.21 -0.03 -0.55 8.50 7.72 2gyaA1 CYS 187 HA 0.01 0.03 0.25 -0.75 4.58 4.11 2gyaA1 CYS 187 HB2 0.01 0.11 -0.09 -0.04 2.97 2.96 2gyaA1 CYS 187 HB3 0.01 0.04 -0.08 -0.04 2.97 2.90 2gyaA1 ARG 188 H 0.00 0.24 0.17 -0.55 8.46 8.32 2gyaA1 ARG 188 HA 0.00 0.08 0.47 -0.75 4.34 4.14 2gyaA1 ARG 188 HB2 -0.01 -0.04 0.01 -0.04 1.90 1.82 2gyaA1 ARG 188 HB3 0.00 0.11 0.23 -0.04 1.80 2.10 2gyaA1 ARG 188 HG2 0.00 -0.35 -0.98 -0.04 1.67 0.30 2gyaA1 ARG 188 HG3 -0.00 -0.11 -0.03 -0.04 1.67 1.48 2gyaA1 ARG 188 HD2 0.01 0.09 0.11 -0.04 3.22 3.38 2gyaA1 ARG 188 HD3 0.01 0.10 0.10 -0.04 3.22 3.39 2gyaA1 ALA 189 H -0.01 0.29 0.21 -0.55 8.40 8.34 2gyaA1 ALA 189 HA -0.02 0.03 0.69 -0.75 4.34 4.28 2gyaA1 ALA 189 HB3 -0.01 0.05 -0.07 -0.04 1.41 1.34 2gyaA1 THR 190 H -0.10 0.93 0.30 -0.55 8.28 8.86 2gyaA1 THR 190 HA -0.11 0.08 0.82 -0.75 4.39 4.42 2gyaA1 THR 190 HB -0.49 0.80 0.35 -0.04 4.32 4.93 2gyaA1 THR 190 HG23 -0.75 -0.10 -0.43 -0.04 1.22 -0.10 2gyaA1 LEU 191 H -0.11 0.14 0.13 -0.55 8.37 7.98 2gyaA1 LEU 191 HA -0.02 0.34 0.96 -0.75 4.35 4.87 2gyaA1 LEU 191 HB2 -0.02 -0.00 -0.02 -0.04 1.64 1.56 2gyaA1 LEU 191 HB3 -0.01 -0.12 0.07 -0.04 1.64 1.53 2gyaA1 LEU 191 HG 0.01 0.16 -0.05 -0.04 1.64 1.72 2gyaA1 LEU 191 HD13 0.01 -0.02 -0.30 -0.04 0.93 0.58 2gyaA1 LEU 191 HD23 0.01 -0.04 -0.19 -0.04 0.89 0.63 2gyaA1 GLY 192 H 0.06 0.17 -0.30 -0.55 8.43 7.81 2gyaA1 GLY 192 HA2 0.03 -0.08 0.25 -0.51 4.01 3.70 2gyaA1 GLY 192 HA3 0.08 0.18 0.95 -0.51 4.01 4.71 2gyaA1 GLU 193 H 0.09 0.12 0.15 -0.55 8.60 8.41 2gyaA1 GLU 193 HA 0.03 0.52 0.83 -0.75 4.29 4.92 2gyaA1 GLU 193 HB2 -0.05 -0.11 -0.02 -0.04 2.09 1.86 2gyaA1 GLU 193 HB3 -0.06 -0.14 0.11 -0.04 1.99 1.86 2gyaA1 GLU 193 HG2 -0.05 0.03 -0.31 -0.04 2.34 1.97 2gyaA1 GLU 193 HG3 -0.09 0.08 -0.61 -0.04 2.34 1.68 2gyaA1 VAL 194 H -0.11 0.14 0.18 -0.55 8.24 7.90 2gyaA1 VAL 194 HA -0.09 0.26 1.09 -0.75 4.13 4.63 2gyaA1 VAL 194 HB -0.12 -0.03 0.20 -0.04 2.12 2.12 2gyaA1 VAL 194 HG13 -0.08 0.02 0.02 -0.04 0.97 0.90 2gyaA1 VAL 194 HG23 -0.56 0.07 -0.26 -0.04 0.95 0.16 2gyaA1 GLY 195 H -0.05 0.18 0.07 -0.55 8.43 8.09 2gyaA1 GLY 195 HA2 -0.02 0.07 0.75 -0.51 4.01 4.31 2gyaA1 GLY 195 HA3 -0.02 0.04 0.29 -0.51 4.01 3.81 2gyaA1 ASN 196 H -0.01 0.12 0.10 -0.55 8.53 8.19 2gyaA1 ASN 196 HA -0.00 -0.08 0.28 -0.75 4.76 4.21 2gyaA1 ASN 196 HB2 -0.00 -0.02 0.09 -0.04 2.88 2.91 2gyaA1 ASN 196 HB3 -0.00 -0.02 -0.01 -0.04 2.79 2.72 2gyaA1 ASN 196 HD21 0.00 0.00 -0.06 -0.04 7.03 6.93 2gyaA1 ASN 196 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.67 2gyaA1 ALA 197 H 0.00 0.02 0.01 -0.55 8.40 7.88 2gyaA1 ALA 197 HA 0.02 0.29 -5.37 -0.75 4.34 -1.47 2gyaA1 ALA 197 HB3 0.01 -0.02 0.24 -0.04 1.41 1.60 2gyaA1 GLU 198 HA 0.05 0.03 0.38 -0.75 4.29 3.99 2gyaA1 GLU 198 HB2 0.02 0.01 0.10 -0.04 2.09 2.17 2gyaA1 GLU 198 HB3 0.02 -0.14 -0.02 -0.04 1.99 1.81 2gyaA1 GLU 198 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 2gyaA1 GLU 198 HG3 0.04 0.02 0.08 -0.04 2.34 2.43 2gyaA1 HIS 199 H 0.13 0.03 0.22 -0.55 8.41 8.25 2gyaA1 HIS 199 HA 0.01 0.28 0.92 -0.75 4.63 5.08 2gyaA1 HIS 199 HB2 0.01 0.10 0.14 -0.04 3.26 3.46 2gyaA1 HIS 199 HB3 0.01 -0.13 0.23 -0.04 3.20 3.26 2gyaA1 HIS 199 HD2 0.01 0.04 0.05 -0.04 6.97 7.02 2gyaA1 HIS 199 HE1 0.03 0.01 -0.07 -0.04 7.75 7.67 2gyaA1 MET 200 H 0.07 0.04 0.13 -0.55 8.47 8.15 2gyaA1 MET 200 HA -0.23 0.14 0.30 -0.75 4.52 3.97 2gyaA1 MET 200 HB2 -0.01 0.06 0.06 -0.04 2.15 2.22 2gyaA1 MET 200 HB3 0.07 -0.01 0.10 -0.04 2.03 2.15 2gyaA1 MET 200 HG2 0.04 -0.13 0.05 -0.04 2.63 2.55 2gyaA1 MET 200 HG3 0.01 0.06 -0.27 -0.04 2.56 2.32 2gyaA1 MET 200 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 2gyaA1 LEU 201 H -0.05 -0.01 -0.76 -0.55 8.37 7.01 2gyaA1 LEU 201 HA -0.03 0.05 0.37 -0.75 4.35 3.99 2gyaA1 LEU 201 HB2 -0.02 0.14 -0.12 -0.04 1.64 1.60 2gyaA1 LEU 201 HB3 -0.02 -0.00 -0.04 -0.04 1.64 1.54 2gyaA1 LEU 201 HG 0.01 -0.10 -0.07 -0.04 1.64 1.45 2gyaA1 LEU 201 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 2gyaA1 LEU 201 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 2gyaA1 ARG 202 H -0.13 0.39 -0.30 -0.55 8.46 7.87 2gyaA1 ARG 202 HA -0.05 -0.01 0.50 -0.75 4.34 4.02 2gyaA1 ARG 202 HB2 -0.06 -0.03 0.14 -0.04 1.90 1.90 2gyaA1 ARG 202 HB3 -0.15 0.11 0.25 -0.04 1.80 1.96 2gyaA1 ARG 202 HG2 -0.06 0.06 0.06 -0.04 1.67 1.69 2gyaA1 ARG 202 HG3 -0.04 -0.03 0.03 -0.04 1.67 1.58 2gyaA1 ARG 202 HD2 -0.02 -0.00 0.07 -0.04 3.22 3.22 2gyaA1 ARG 202 HD3 -0.03 -0.04 0.04 -0.04 3.22 3.15 2gyaA1 VAL 203 H -0.05 0.38 0.19 -0.55 8.24 8.21 2gyaA1 VAL 203 HA -0.05 0.06 0.20 -0.75 4.13 3.59 2gyaA1 VAL 203 HB -0.02 -0.16 0.07 -0.04 2.12 1.97 2gyaA1 VAL 203 HG13 -0.02 0.06 0.12 -0.04 0.97 1.09 2gyaA1 VAL 203 HG23 -0.03 -0.00 -0.14 -0.04 0.95 0.75 2gyaA1 LEU 204 H -0.02 0.03 0.13 -0.55 8.37 7.96 2gyaA1 LEU 204 HA -0.02 0.17 0.65 -0.75 4.35 4.39 2gyaA1 LEU 204 HB2 -0.01 -0.12 0.15 -0.04 1.64 1.62 2gyaA1 LEU 204 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.56 2gyaA1 LEU 204 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 2gyaA1 LEU 204 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 2gyaA1 LEU 204 HD23 0.02 0.03 -0.07 -0.04 0.89 0.83 2gyaA1 GLY 205 H -0.01 0.09 0.05 -0.55 8.43 8.01 2gyaA1 GLY 205 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 2gyaA1 GLY 205 HA3 -0.02 0.17 0.62 -0.51 4.01 4.28 2gyaA1 LYS 206 H -0.01 0.34 -0.08 -0.55 8.42 8.12 2gyaA1 LYS 206 HA -0.00 0.19 0.63 -0.75 4.32 4.39 2gyaA1 LYS 206 HB2 -0.01 -0.05 0.08 -0.04 1.87 1.85 2gyaA1 LYS 206 HB3 -0.00 -0.14 0.15 -0.04 1.79 1.76 2gyaA1 LYS 206 HG2 -0.01 0.05 0.03 -0.04 1.46 1.49 2gyaA1 LYS 206 HG3 -0.02 0.08 0.08 -0.04 1.46 1.57 2gyaA1 LYS 206 HD2 -0.03 0.01 0.04 -0.04 1.69 1.68 2gyaA1 LYS 206 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 2gyaA1 LYS 206 HE2 -0.02 0.00 0.02 -0.04 2.99 2.96 2gyaA1 LYS 206 HE3 -0.02 0.05 0.03 -0.04 2.99 3.01 2gyaA1 ALA 207 H 0.00 0.19 0.20 -0.55 8.40 8.25 2gyaA1 ALA 207 HA 0.01 0.23 0.57 -0.75 4.34 4.40 2gyaA1 ALA 207 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 2gyaA1 GLY 208 H 0.02 0.08 -0.02 -0.55 8.43 7.96 2gyaA1 GLY 208 HA2 0.05 0.14 0.45 -0.51 4.01 4.14 2gyaA1 GLY 208 HA3 0.03 0.10 0.28 -0.51 4.01 3.92 2gyaA1 ALA 209 H 0.02 0.09 -0.48 -0.55 8.40 7.49 2gyaA1 ALA 209 HA 0.06 0.10 0.44 -0.75 4.34 4.18 2gyaA1 ALA 209 HB3 0.00 0.07 0.02 -0.04 1.41 1.46 2gyaA1 ALA 210 H 0.05 0.19 -0.44 -0.55 8.40 7.65 2gyaA1 ALA 210 HA 0.07 0.09 0.47 -0.75 4.34 4.21 2gyaA1 ALA 210 HB3 0.02 0.05 0.05 -0.04 1.41 1.49 2gyaA1 ARG 211 H 0.08 0.22 -0.29 -0.55 8.46 7.91 2gyaA1 ARG 211 HA 0.04 0.10 0.47 -0.75 4.34 4.19 2gyaA1 ARG 211 HB2 0.09 0.05 0.15 -0.04 1.90 2.15 2gyaA1 ARG 211 HB3 0.05 -0.01 0.01 -0.04 1.80 1.81 2gyaA1 ARG 211 HG2 0.03 0.18 0.04 -0.04 1.67 1.89 2gyaA1 ARG 211 HG3 0.03 -0.08 -0.03 -0.04 1.67 1.55 2gyaA1 ARG 211 HD2 0.02 -0.06 -0.02 -0.04 3.22 3.12 2gyaA1 ARG 211 HD3 0.02 -0.00 0.00 -0.04 3.22 3.20 2gyaA1 TRP 212 H 0.27 0.34 -0.25 -0.55 7.97 7.78 2gyaA1 TRP 212 HA -0.00 0.06 0.40 -0.75 4.62 4.31 2gyaA1 TRP 212 HB2 -0.00 0.08 0.16 -0.04 3.23 3.42 2gyaA1 TRP 212 HB3 0.00 0.03 0.14 -0.04 3.23 3.36 2gyaA1 TRP 212 HD1 -0.00 -0.02 0.01 -0.04 7.22 7.17 2gyaA1 TRP 212 HE1 -0.00 -0.02 -0.01 -0.04 10.20 10.13 2gyaA1 TRP 212 HE3 0.01 0.02 -0.11 -0.04 7.59 7.47 2gyaA1 TRP 212 HZ2 -0.00 -0.01 -0.02 -0.04 7.44 7.37 2gyaA1 TRP 212 HZ3 0.01 0.01 -0.04 -0.04 7.13 7.07 2gyaA1 TRP 212 HH2 0.00 -0.00 -0.02 -0.04 7.19 7.13 2gyaA1 ARG 213 H 0.31 0.35 -0.12 -0.55 8.46 8.45 2gyaA1 ARG 213 HA -0.07 0.07 0.43 -0.75 4.34 4.01 2gyaA1 ARG 213 HB2 0.14 0.08 0.03 -0.04 1.90 2.11 2gyaA1 ARG 213 HB3 0.09 -0.02 0.09 -0.04 1.80 1.92 2gyaA1 ARG 213 HG2 0.40 -0.01 0.01 -0.04 1.67 2.03 2gyaA1 ARG 213 HG3 0.51 0.02 0.06 -0.04 1.67 2.22 2gyaA1 ARG 213 HD2 0.16 0.03 0.01 -0.04 3.22 3.38 2gyaA1 ARG 213 HD3 0.16 -0.02 0.01 -0.04 3.22 3.33 2gyaA1 GLY 214 H 0.02 0.10 -1.20 -0.55 8.43 6.80 2gyaA1 GLY 214 HA2 -0.02 0.01 0.38 -0.51 4.01 3.88 2gyaA1 GLY 214 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 2gyaA1 VAL 215 H -0.15 0.16 -0.77 -0.55 8.24 6.94 2gyaA1 VAL 215 HA -0.10 0.04 0.44 -0.75 4.13 3.74 2gyaA1 VAL 215 HB -0.26 0.06 0.10 -0.04 2.12 1.98 2gyaA1 VAL 215 HG13 -0.27 -0.01 -0.07 -0.04 0.97 0.58 2gyaA1 VAL 215 HG23 -0.15 -0.03 -0.00 -0.04 0.95 0.73 2gyaA1 ARG 216 H -0.08 0.27 -0.31 -0.55 8.46 7.79 2gyaA1 ARG 216 HA -0.05 0.11 0.34 -0.75 4.34 3.98 2gyaA1 ARG 216 HB2 -0.08 0.01 -0.38 -0.04 1.90 1.40 2gyaA1 ARG 216 HB3 -0.06 -0.07 0.13 -0.04 1.80 1.75 2gyaA1 ARG 216 HG2 -0.05 0.07 0.11 -0.04 1.67 1.76 2gyaA1 ARG 216 HG3 -0.05 -0.10 0.06 -0.04 1.67 1.54 2gyaA1 ARG 216 HD2 -0.03 -0.07 0.09 -0.04 3.22 3.17 2gyaA1 ARG 216 HD3 -0.03 0.20 -0.07 -0.04 3.22 3.28 2gyaA1 PRO 217 HA -0.00 0.08 0.60 -0.51 4.44 4.61 2gyaA1 PRO 217 HB2 0.00 -0.13 0.10 -0.04 2.28 2.21 2gyaA1 PRO 217 HB3 0.00 0.12 -0.01 -0.04 2.02 2.10 2gyaA1 PRO 217 HG2 -0.02 0.01 -0.17 -0.04 2.03 1.81 2gyaA1 PRO 217 HG3 -0.01 -0.00 -0.02 -0.04 2.03 1.95 2gyaA1 PRO 217 HD2 -0.04 0.16 -0.15 -0.04 3.68 3.62 2gyaA1 PRO 217 HD3 -0.04 -0.06 -0.13 -0.04 3.65 3.37 2gyaA1 THR 218 H 0.00 0.25 0.04 -0.55 8.28 8.03 2gyaA1 THR 218 HA -0.00 0.25 0.42 -0.75 4.39 4.30 2gyaA1 THR 218 HB 0.00 0.18 -0.14 -0.04 4.32 4.31 2gyaA1 THR 218 HG23 0.01 -0.04 -0.01 -0.04 1.22 1.15 2gyaA1 VAL 219 HA -0.02 -0.12 0.35 -0.75 4.13 3.59 2gyaA1 VAL 219 HB -0.06 -0.03 -0.02 -0.04 2.12 1.97 2gyaA1 VAL 219 HG13 -0.04 0.05 -0.14 -0.04 0.97 0.80 2gyaA1 VAL 219 HG23 -0.01 -0.01 -0.31 -0.04 0.95 0.57 2gyaA1 ARG 220 H -0.04 0.03 0.07 -0.55 8.46 7.97 2gyaA1 ARG 220 HA -0.05 0.13 0.43 -0.75 4.34 4.09 2gyaA1 ARG 220 HB2 -0.05 -0.01 -0.03 -0.04 1.90 1.77 2gyaA1 ARG 220 HB3 -0.06 -0.17 0.05 -0.04 1.80 1.58 2gyaA1 ARG 220 HG2 -0.01 0.04 0.02 -0.04 1.67 1.68 2gyaA1 ARG 220 HG3 -0.02 0.05 0.04 -0.04 1.67 1.70 2gyaA1 ARG 220 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2gyaA1 ARG 220 HD3 -0.00 0.06 -0.00 -0.04 3.22 3.23 2gyaA1 GLY 221 H -0.08 0.09 0.14 -0.55 8.43 8.03 2gyaA1 GLY 221 HA2 -0.27 0.23 0.60 -0.51 4.01 4.05 2gyaA1 GLY 221 HA3 0.13 0.02 0.33 -0.51 4.01 3.98 2gyaA1 THR 222 H -0.31 0.08 -0.03 -0.55 8.28 7.47 2gyaA1 THR 222 HA -0.20 0.20 0.17 -0.75 4.39 3.80 2gyaA1 THR 222 HB -1.33 -0.07 -0.10 -0.04 4.32 2.78 2gyaA1 THR 222 HG23 -0.29 -0.01 -0.13 -0.04 1.22 0.75 2gyaA1 ALA 223 H -0.08 0.11 -1.16 -0.55 8.40 6.73 2gyaA1 ALA 223 HA -0.05 0.21 0.81 -0.75 4.34 4.55 2gyaA1 ALA 223 HB3 -0.04 0.01 -0.14 -0.04 1.41 1.20 2gyaA1 MET 224 H -0.02 0.17 -0.03 -0.55 8.47 8.04 2gyaA1 MET 224 HA -0.00 0.16 0.71 -0.75 4.52 4.63 2gyaA1 MET 224 HB2 0.03 0.06 0.08 -0.04 2.15 2.29 2gyaA1 MET 224 HB3 0.01 -0.16 0.17 -0.04 2.03 2.01 2gyaA1 MET 224 HG2 -0.02 -0.00 -0.09 -0.04 2.63 2.48 2gyaA1 MET 224 HG3 -0.06 0.09 -0.07 -0.04 2.56 2.49 2gyaA1 MET 224 HE3 -0.30 0.03 -0.05 -0.04 2.10 1.74 2gyaA1 ASN 225 H 0.01 0.09 0.15 -0.55 8.53 8.24 2gyaA1 ASN 225 HA 0.01 0.21 0.61 -0.75 4.76 4.83 2gyaA1 ASN 225 HB2 0.01 -0.07 0.12 -0.04 2.88 2.90 2gyaA1 ASN 225 HB3 0.01 0.00 0.12 -0.04 2.79 2.87 2gyaA1 ASN 225 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 2gyaA1 ASN 225 HD22 0.01 -0.00 0.04 -0.04 7.74 7.74 2gyaA1 PRO 226 HA -0.01 0.44 0.36 -0.51 4.44 4.71 2gyaA1 PRO 226 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 2gyaA1 PRO 226 HB3 -0.00 0.22 0.02 -0.04 2.02 2.21 2gyaA1 PRO 226 HG2 0.00 -0.03 0.02 -0.04 2.03 1.98 2gyaA1 PRO 226 HG3 0.00 0.02 0.04 -0.04 2.03 2.06 2gyaA1 PRO 226 HD2 0.00 0.03 0.19 -0.04 3.68 3.86 2gyaA1 PRO 226 HD3 0.00 0.15 0.03 -0.04 3.65 3.79 2gyaA1 VAL 227 H 0.00 -0.00 -0.30 -0.55 8.24 7.39 2gyaA1 VAL 227 HA -0.00 0.18 0.52 -0.75 4.13 4.06 2gyaA1 VAL 227 HB 0.00 -0.01 0.02 -0.04 2.12 2.08 2gyaA1 VAL 227 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.83 2gyaA1 VAL 227 HG23 0.00 0.01 -0.03 -0.04 0.95 0.90 2gyaA1 ASP 228 H 0.02 0.01 -0.29 -0.55 8.40 7.59 2gyaA1 ASP 228 HA 0.02 0.15 0.66 -0.75 4.63 4.71 2gyaA1 ASP 228 HB2 0.03 -0.07 0.13 -0.04 2.71 2.76 2gyaA1 ASP 228 HB3 0.03 0.05 0.04 -0.04 2.70 2.77 2gyaA1 HIS 229 H 0.06 0.58 -0.01 -0.55 8.41 8.50 2gyaA1 HIS 229 HA -0.04 0.19 0.67 -0.75 4.63 4.70 2gyaA1 HIS 229 HB2 -0.02 0.05 -0.20 -0.04 3.26 3.05 2gyaA1 HIS 229 HB3 -0.03 -0.06 0.05 -0.04 3.20 3.12 2gyaA1 HIS 229 HD2 0.08 -0.11 0.01 -0.04 6.97 6.90 2gyaA1 HIS 229 HE1 0.01 0.02 0.03 -0.04 7.75 7.77 2gyaA1 PRO 230 HA -0.16 0.16 0.42 -0.51 4.44 4.34 2gyaA1 PRO 230 HB2 -0.66 -0.06 0.06 -0.04 2.28 1.58 2gyaA1 PRO 230 HB3 -0.20 -0.00 0.10 -0.04 2.02 1.87 2gyaA1 PRO 230 HG2 -0.29 0.04 0.06 -0.04 2.03 1.80 2gyaA1 PRO 230 HG3 -0.18 0.08 0.07 -0.04 2.03 1.95 2gyaA1 PRO 230 HD2 -1.39 0.05 0.19 -0.04 3.68 2.49 2gyaA1 PRO 230 HD3 -0.29 0.22 0.14 -0.04 3.65 3.68 2gyaA1 HIS 231 H -0.50 0.02 -0.25 -0.55 8.41 7.13 2gyaA1 HIS 231 HA -0.13 -0.03 0.41 -0.75 4.63 4.13 2gyaA1 HIS 231 HB2 0.04 0.04 -0.38 -0.04 3.26 2.92 2gyaA1 HIS 231 HB3 -0.35 -0.04 -0.24 -0.04 3.20 2.52 2gyaA1 HIS 231 HD2 -0.12 0.01 -0.06 -0.04 6.97 6.75 2gyaA1 HIS 231 HE1 0.00 0.04 0.01 -0.04 7.75 7.76 2gyaA1 GLY 232 H 0.08 0.03 -0.30 -0.55 8.43 7.69 2gyaA1 GLY 232 HA2 -0.02 -0.02 0.21 -0.51 4.01 3.68 2gyaA1 GLY 232 HA3 0.02 0.01 -0.21 -0.51 4.01 3.32 2gyaA1 GLY 233 H -0.01 0.18 0.13 -0.55 8.43 8.18 2gyaA1 GLY 233 HA2 -0.00 -0.09 0.38 -0.51 4.01 3.79 2gyaA1 GLY 233 HA3 -0.00 0.19 0.96 -0.51 4.01 4.64 2gyaA1 GLY 234 H 0.00 0.02 0.15 -0.55 8.43 8.05 2gyaA1 GLY 234 HA2 0.01 -0.05 0.41 -0.51 4.01 3.86 2gyaA1 GLY 234 HA3 0.01 0.24 0.68 -0.51 4.01 4.43 2gyaA1 GLU 235 H 0.01 0.08 0.18 -0.55 8.60 8.33 2gyaA1 GLU 235 HA 0.00 0.07 0.51 -0.75 4.29 4.13 2gyaA1 GLU 235 HB2 0.01 -0.02 0.12 -0.04 2.09 2.15 2gyaA1 GLU 235 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 2gyaA1 GLU 235 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 2gyaA1 GLU 235 HG3 0.01 -0.05 0.11 -0.04 2.34 2.37 2gyaA1 GLY 236 H 0.01 0.04 0.02 -0.55 8.43 7.95 2gyaA1 GLY 236 HA2 -0.00 0.22 0.86 -0.51 4.01 4.58 2gyaA1 GLY 236 HA3 0.01 -0.02 0.24 -0.51 4.01 3.73 2gyaA1 ARG 237 H -0.00 0.10 0.08 -0.55 8.46 8.09 2gyaA1 ARG 237 HA -0.04 0.26 0.55 -0.75 4.34 4.35 2gyaA1 ARG 237 HB2 -0.01 -0.09 0.24 -0.04 1.90 2.00 2gyaA1 ARG 237 HB3 -0.04 0.04 0.13 -0.04 1.80 1.89 2gyaA1 ARG 237 HG2 -0.03 0.13 0.05 -0.04 1.67 1.79 2gyaA1 ARG 237 HG3 -0.01 -0.06 0.09 -0.04 1.67 1.64 2gyaA1 ARG 237 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.17 2gyaA1 ARG 237 HD3 -0.02 0.03 0.05 -0.04 3.22 3.24 2gyaA1 ASN 238 H -0.02 0.62 0.30 -0.55 8.53 8.89 2gyaA1 ASN 238 HA 0.13 0.08 0.79 -0.75 4.76 5.00 2gyaA1 ASN 238 HB2 0.05 0.01 -0.10 -0.04 2.88 2.80 2gyaA1 ASN 238 HB3 0.10 0.03 -0.06 -0.04 2.79 2.83 2gyaA1 ASN 238 HD21 0.03 -0.02 -0.19 -0.04 7.03 6.80 2gyaA1 ASN 238 HD22 0.03 -0.02 -0.18 -0.04 7.74 7.52 2gyaA1 PHE 239 H 0.56 0.11 0.07 -0.55 8.34 8.53 2gyaA1 PHE 239 HA 0.03 0.13 0.53 -0.75 4.62 4.55 2gyaA1 PHE 239 HB2 0.01 0.05 0.12 -0.04 3.15 3.29 2gyaA1 PHE 239 HB3 0.03 0.00 -0.06 -0.04 3.06 3.00 2gyaA1 PHE 239 HD2 -0.20 0.02 0.05 -0.04 7.28 7.10 2gyaA1 PHE 239 HE2 -0.28 0.02 0.02 -0.04 7.38 7.10 2gyaA1 PHE 239 HZ -0.13 0.01 0.01 -0.04 7.32 7.17 2gyaA1 GLY 240 H 0.09 0.39 0.19 -0.55 8.43 8.55 2gyaA1 GLY 240 HA2 0.07 0.01 0.31 -0.51 4.01 3.88 2gyaA1 GLY 240 HA3 0.08 0.04 0.33 -0.51 4.01 3.95 2gyaA1 LYS 241 H 0.18 -0.00 -0.28 -0.55 8.42 7.76 2gyaA1 LYS 241 HA 0.12 0.11 0.37 -0.75 4.32 4.16 2gyaA1 LYS 241 HB2 0.07 -0.00 0.08 -0.04 1.87 1.97 2gyaA1 LYS 241 HB3 0.07 0.19 -0.05 -0.04 1.79 1.97 2gyaA1 LYS 241 HG2 0.11 -0.18 -0.06 -0.04 1.46 1.29 2gyaA1 LYS 241 HG3 0.06 0.11 -0.10 -0.04 1.46 1.49 2gyaA1 LYS 241 HD2 0.05 0.05 -0.16 -0.04 1.69 1.59 2gyaA1 LYS 241 HD3 0.08 -0.11 -0.15 -0.04 1.68 1.46 2gyaA1 LYS 241 HE2 0.05 0.04 -0.07 -0.04 2.99 2.98 2gyaA1 LYS 241 HE3 0.04 0.02 -0.06 -0.04 2.99 2.96 2gyaA1 HIS 242 H 0.17 0.16 0.02 -0.55 8.41 8.21 2gyaA1 HIS 242 HA 0.05 -0.01 0.37 -0.75 4.63 4.29 2gyaA1 HIS 242 HB2 0.29 -0.12 -0.21 -0.04 3.26 3.18 2gyaA1 HIS 242 HB3 0.14 0.21 0.50 -0.04 3.20 4.01 2gyaA1 HIS 242 HD2 0.25 -0.12 0.06 -0.04 6.97 7.12 2gyaA1 HIS 242 HE1 -0.11 0.02 -0.06 -0.04 7.75 7.56 2gyaA1 PRO 243 HA -0.11 0.20 0.54 -0.51 4.44 4.56 2gyaA1 PRO 243 HB2 -0.02 -0.04 -0.10 -0.04 2.28 2.09 2gyaA1 PRO 243 HB3 -0.07 0.04 -0.00 -0.04 2.02 1.95 2gyaA1 PRO 243 HG2 0.03 -0.02 -0.01 -0.04 2.03 1.99 2gyaA1 PRO 243 HG3 0.02 0.04 -0.01 -0.04 2.03 2.04 2gyaA1 PRO 243 HD2 0.14 0.54 -0.29 -0.04 3.68 4.02 2gyaA1 PRO 243 HD3 0.09 0.00 0.16 -0.04 3.65 3.87 2gyaA1 VAL 244 H -0.02 0.35 0.32 -0.55 8.24 8.34 2gyaA1 VAL 244 HA 0.03 0.12 0.96 -0.75 4.13 4.49 2gyaA1 VAL 244 HB 0.03 -0.02 0.02 -0.04 2.12 2.10 2gyaA1 VAL 244 HG13 0.02 0.01 -0.05 -0.04 0.97 0.92 2gyaA1 VAL 244 HG23 0.00 0.11 0.06 -0.04 0.95 1.08 2gyaA1 THR 245 H 0.05 0.17 0.09 -0.55 8.28 8.04 2gyaA1 THR 245 HA 0.08 0.08 0.45 -0.75 4.39 4.25 2gyaA1 THR 245 HB 0.12 -0.02 0.10 -0.04 4.32 4.47 2gyaA1 THR 245 HG23 0.24 -0.08 0.00 -0.04 1.22 1.35 2gyaA1 PRO 246 HA 0.02 0.14 0.39 -0.51 4.44 4.49 2gyaA1 PRO 246 HB2 0.01 -0.00 0.02 -0.04 2.28 2.26 2gyaA1 PRO 246 HB3 -0.04 0.05 0.10 -0.04 2.02 2.10 2gyaA1 PRO 246 HG2 0.05 0.04 0.09 -0.04 2.03 2.18 2gyaA1 PRO 246 HG3 0.03 0.06 0.12 -0.04 2.03 2.20 2gyaA1 PRO 246 HD2 0.18 0.08 0.21 -0.04 3.68 4.11 2gyaA1 PRO 246 HD3 0.08 0.10 0.28 -0.04 3.65 4.06 2gyaA1 TRP 247 H 0.45 -0.02 -0.64 -0.55 7.97 7.21 2gyaA1 TRP 247 HA -0.00 0.08 0.39 -0.75 4.62 4.34 2gyaA1 TRP 247 HB2 -0.00 -0.02 -0.04 -0.04 3.23 3.13 2gyaA1 TRP 247 HB3 -0.00 -0.00 0.05 -0.04 3.23 3.23 2gyaA1 TRP 247 HD1 -0.00 -0.06 -0.04 -0.04 7.22 7.07 2gyaA1 TRP 247 HE1 -0.00 0.00 -0.03 -0.04 10.20 10.14 2gyaA1 TRP 247 HE3 -0.00 0.01 0.02 -0.04 7.59 7.57 2gyaA1 TRP 247 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.38 2gyaA1 TRP 247 HZ3 -0.00 -0.01 -0.00 -0.04 7.13 7.08 2gyaA1 TRP 247 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.13 2gyaA1 GLY 248 H 0.14 0.71 -0.31 -0.55 8.43 8.42 2gyaA1 GLY 248 HA2 0.10 -0.06 0.46 -0.51 4.01 4.00 2gyaA1 GLY 248 HA3 0.07 0.03 0.23 -0.51 4.01 3.82 2gyaA1 VAL 249 H 0.06 0.06 0.20 -0.55 8.24 8.01 2gyaA1 VAL 249 HA 0.01 0.13 0.45 -0.75 4.13 3.97 2gyaA1 VAL 249 HB 0.01 -0.13 0.20 -0.04 2.12 2.16 2gyaA1 VAL 249 HG13 0.03 0.03 0.08 -0.04 0.97 1.07 2gyaA1 VAL 249 HG23 0.03 0.05 0.01 -0.04 0.95 1.00 2gyaA1 GLN 250 H 0.00 0.08 0.16 -0.55 8.47 8.16 2gyaA1 GLN 250 HA 0.00 0.13 0.40 -0.75 4.36 4.14 2gyaA1 GLN 250 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 2gyaA1 GLN 250 HB3 -0.00 0.05 0.15 -0.04 2.02 2.17 2gyaA1 GLN 250 HG2 0.01 -0.00 -0.09 -0.04 2.40 2.27 2gyaA1 GLN 250 HG3 0.00 0.03 -0.01 -0.04 2.39 2.37 2gyaA1 GLN 250 HE21 -0.00 0.01 0.04 -0.04 6.97 6.97 2gyaA1 GLN 250 HE22 -0.00 0.02 0.02 -0.04 7.69 7.69 2gyaA1 THR 251 H 0.00 0.18 0.09 -0.55 8.28 8.01 2gyaA1 THR 251 HA 0.01 0.03 0.35 -0.75 4.39 4.01 2gyaA1 THR 251 HB 0.01 0.28 0.25 -0.04 4.32 4.81 2gyaA1 THR 251 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.13 2gyaA1 LYS 252 H 0.02 0.43 -0.78 -0.55 8.42 7.53 2gyaA1 LYS 252 HA 0.02 0.17 0.79 -0.75 4.32 4.54 2gyaA1 LYS 252 HB2 0.02 -0.03 -0.04 -0.04 1.87 1.78 2gyaA1 LYS 252 HB3 0.03 0.07 -0.05 -0.04 1.79 1.80 2gyaA1 LYS 252 HG2 0.03 0.00 -0.02 -0.04 1.46 1.42 2gyaA1 LYS 252 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 2gyaA1 LYS 252 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 2gyaA1 LYS 252 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2gyaA1 LYS 252 HE2 0.04 0.00 -0.04 -0.04 2.99 2.96 2gyaA1 LYS 252 HE3 0.04 0.01 -0.10 -0.04 2.99 2.90 2gyaA1 GLY 253 H 0.01 0.19 -0.13 -0.55 8.43 7.97 2gyaA1 GLY 253 HA2 0.02 0.07 0.48 -0.51 4.01 4.07 2gyaA1 GLY 253 HA3 0.01 0.10 0.20 -0.51 4.01 3.81 2gyaA1 LYS 254 H 0.01 0.32 0.13 -0.55 8.42 8.33 2gyaA1 LYS 254 HA -0.00 0.14 0.51 -0.75 4.32 4.22 2gyaA1 LYS 254 HB2 0.00 0.06 -0.24 -0.04 1.87 1.66 2gyaA1 LYS 254 HB3 -0.00 -0.13 0.09 -0.04 1.79 1.70 2gyaA1 LYS 254 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 2gyaA1 LYS 254 HG3 0.00 0.06 -0.36 -0.04 1.46 1.12 2gyaA1 LYS 254 HD2 -0.00 0.04 -0.13 -0.04 1.69 1.56 2gyaA1 LYS 254 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2gyaA1 LYS 254 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2gyaA1 LYS 254 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2gyaA1 LYS 255 H -0.01 0.11 0.08 -0.55 8.42 8.05 2gyaA1 LYS 255 HA -0.02 0.00 0.36 -0.75 4.32 3.91 2gyaA1 LYS 255 HB2 0.04 0.30 -0.00 -0.04 1.87 2.16 2gyaA1 LYS 255 HB3 0.11 -0.08 0.23 -0.04 1.79 2.02 2gyaA1 LYS 255 HG2 -0.05 -0.04 0.08 -0.04 1.46 1.41 2gyaA1 LYS 255 HG3 -0.01 -0.04 -0.07 -0.04 1.46 1.30 2gyaA1 LYS 255 HD2 0.06 -0.11 0.02 -0.04 1.69 1.62 2gyaA1 LYS 255 HD3 -0.02 0.21 0.06 -0.04 1.68 1.90 2gyaA1 LYS 255 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.90 2gyaA1 LYS 255 HE3 0.06 0.13 -0.03 -0.04 2.99 3.11 2gyaA1 THR 256 H -0.02 0.34 0.27 -0.55 8.28 8.33 2gyaA1 THR 256 HA -0.05 0.17 0.97 -0.75 4.39 4.72 2gyaA1 THR 256 HB -0.22 -0.04 -0.06 -0.04 4.32 3.96 2gyaA1 THR 256 HG23 -0.63 0.00 -0.23 -0.04 1.22 0.33 2gyaA1 ARG 257 H -0.04 0.20 0.09 -0.55 8.46 8.15 2gyaA1 ARG 257 HA -0.02 0.19 1.03 -0.75 4.34 4.78 2gyaA1 ARG 257 HB2 -0.01 0.01 -0.01 -0.04 1.90 1.86 2gyaA1 ARG 257 HB3 -0.01 0.05 -0.13 -0.04 1.80 1.67 2gyaA1 ARG 257 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.61 2gyaA1 ARG 257 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 2gyaA1 ARG 257 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2gyaA1 ARG 257 HD3 -0.01 -0.01 -0.11 -0.04 3.22 3.05 2gyaA1 SER 258 H -0.00 0.35 0.13 -0.55 8.46 8.39 2gyaA1 SER 258 HA 0.01 -0.01 0.29 -0.75 4.49 4.02 2gyaA1 SER 258 HB2 0.01 -0.02 0.14 -0.04 3.95 4.03 2gyaA1 SER 258 HB3 0.01 -0.01 0.05 -0.04 3.93 3.93 2gyaA1 ASN 259 H -0.03 0.12 -0.19 -0.55 8.53 7.88 2gyaA1 ASN 259 HA -0.02 0.17 0.91 -0.75 4.76 5.07 2gyaA1 ASN 259 HB2 -0.04 0.11 -0.05 -0.04 2.88 2.86 2gyaA1 ASN 259 HB3 -0.07 0.06 -0.17 -0.04 2.79 2.56 2gyaA1 ASN 259 HD21 -0.13 -0.03 -0.15 -0.04 7.03 6.67 2gyaA1 ASN 259 HD22 -0.06 0.27 -0.33 -0.04 7.74 7.58 2gyaA1 LYS 260 H -0.00 0.18 0.09 -0.55 8.42 8.13 2gyaA1 LYS 260 HA 0.00 0.05 0.35 -0.75 4.32 3.96 2gyaA1 LYS 260 HB2 0.00 0.00 0.07 -0.04 1.87 1.91 2gyaA1 LYS 260 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 2gyaA1 LYS 260 HG2 0.00 0.02 0.07 -0.04 1.46 1.51 2gyaA1 LYS 260 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 2gyaA1 LYS 260 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 2gyaA1 LYS 260 HD3 0.01 -0.02 -0.11 -0.04 1.68 1.52 2gyaA1 LYS 260 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2gyaA1 LYS 260 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2gyaA1 ARG 261 H 0.00 0.11 -0.17 -0.55 8.46 7.85 2gyaA1 ARG 261 HA 0.00 0.17 0.86 -0.75 4.34 4.63 2gyaA1 ARG 261 HB2 0.01 -0.08 -0.00 -0.04 1.90 1.79 2gyaA1 ARG 261 HB3 0.01 0.20 -0.02 -0.04 1.80 1.95 2gyaA1 ARG 261 HG2 -0.00 0.04 0.02 -0.04 1.67 1.69 2gyaA1 ARG 261 HG3 0.00 -0.06 -0.33 -0.04 1.67 1.24 2gyaA1 ARG 261 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2gyaA1 ARG 261 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.09 2gyaA1 THR 262 H 0.01 0.11 0.05 -0.55 8.28 7.91 2gyaA1 THR 262 HA 0.15 0.15 0.62 -0.75 4.39 4.55 2gyaA1 THR 262 HB 0.09 0.10 0.06 -0.04 4.32 4.52 2gyaA1 THR 262 HG23 -0.07 0.00 -0.16 -0.04 1.22 0.96 2gyaA1 ASP 263 H 0.18 0.06 0.09 -0.55 8.40 8.18 2gyaA1 ASP 263 HA 0.09 0.15 0.45 -0.75 4.63 4.56 2gyaA1 ASP 263 HB2 0.20 0.03 0.12 -0.04 2.71 3.03 2gyaA1 ASP 263 HB3 0.07 -0.20 0.19 -0.04 2.70 2.72 2gyaA1 LYS 264 H -0.25 -0.00 -0.01 -0.55 8.42 7.60 2gyaA1 LYS 264 HA -0.11 0.25 0.42 -0.75 4.32 4.13 2gyaA1 LYS 264 HB2 -0.05 -0.05 -0.02 -0.04 1.87 1.70 2gyaA1 LYS 264 HB3 -0.08 0.03 0.04 -0.04 1.79 1.74 2gyaA1 LYS 264 HG2 -0.02 0.11 0.01 -0.04 1.46 1.52 2gyaA1 LYS 264 HG3 0.00 -0.05 -0.52 -0.04 1.46 0.85 2gyaA1 LYS 264 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 2gyaA1 LYS 264 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 2gyaA1 LYS 264 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 2gyaA1 LYS 264 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.90