============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 2 1.040 -81.410 16.551 -34.743 -99.200 -91.000 TRP6 2 1.020 -82.848 14.933 -33.807 -99.200 -91.000 PHE 10 1.000 -65.513 6.143 -33.655 -99.200 -91.000 HIS 18 0.900 -55.083 -13.422 -39.038 -99.200 -91.000 HIS 23 0.900 -58.487 -2.548 -49.435 -99.200 -91.000 TRP 26 1.040 -55.869 2.982 -43.938 -99.200 -91.000 TRP6 26 1.020 -58.173 3.142 -43.456 -99.200 -91.000 HIS 29 0.900 -52.544 2.485 -40.041 -99.200 -91.000 HIS 42 0.900 -89.006 4.251 -35.996 -99.200 -91.000 PHE 50 1.000 -81.453 12.072 -43.991 -99.200 -91.000 TRP 53 1.040 -76.565 14.703 -55.125 -99.200 -91.000 TRP6 53 1.020 -75.275 13.140 -56.330 -99.200 -91.000 TRP 69 1.040 -56.560 2.714 -53.151 -99.200 -91.000 TRP6 69 1.020 -56.569 2.085 -55.424 -99.200 -91.000 PHE 94 1.000 -56.624 -3.294 -53.811 -99.200 -91.000 HIS 100 0.900 -69.285 -1.484 -40.078 -99.200 -91.000 TYR 101 0.840 -65.654 6.343 -43.009 -99.200 -91.000 TYR 107 0.840 -70.326 16.551 -33.172 -99.200 -91.000 PHE 117 1.000 -83.566 10.547 -49.123 -99.200 -91.000 HIS 133 0.900 -74.351 0.681 -45.492 -99.200 -91.000 HIS 171 0.900 -78.597 2.093 -54.587 -99.200 -91.000 TYR 195 0.840 -62.452 -14.613 -70.315 -99.200 -91.000 TRP 203 1.040 -76.375 -5.620 -68.438 -99.200 -91.000 TRP6 203 1.020 -75.829 -4.368 -66.515 -99.200 -91.000 HIS 217 0.900 -87.015 10.065 -62.284 -99.200 -91.000 PHE 218 1.000 -83.994 12.797 -67.669 -99.200 -91.000 PHE 225 1.000 -78.608 3.143 -71.134 -99.200 -91.000 HIS 238 0.900 -66.166 -1.868 -64.558 -99.200 -91.000 HIS 239 0.900 -58.751 1.823 -63.595 -99.200 -91.000 PHE 240 1.000 -62.567 -4.609 -62.769 -99.200 -91.000 PHE 246 1.000 -53.739 -0.355 -60.641 -99.200 -91.000 PHE 247 1.000 -58.326 -7.460 -64.179 -99.200 -91.000 TYR 248 0.840 -57.202 0.967 -67.312 -99.200 -91.000 PHE 255 1.000 -73.970 0.521 -69.994 -99.200 -91.000 TRP 285 1.040 -57.862 6.284 -57.217 -99.200 -91.000 TRP6 285 1.020 -58.750 7.123 -55.200 -99.200 -91.000 TYR 293 0.840 -49.245 0.476 -59.864 -99.200 -91.000 PHE 326 1.000 -80.154 9.310 -69.789 -99.200 -91.000 TRP 337 1.040 -65.468 7.510 -51.700 -99.200 -91.000 TRP6 337 1.020 -64.976 5.275 -52.273 -99.200 -91.000 TYR 342 0.840 -78.623 5.724 -50.138 -99.200 -91.000 TYR 344 0.840 -75.600 5.431 -43.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ngbD1 VAL 44 HA -0.46 -0.06 0.23 -0.75 4.13 3.08 3ngbD1 VAL 44 HB -0.14 -0.00 0.06 -0.04 2.12 1.99 3ngbD1 VAL 44 HG13 -0.03 -0.03 0.03 -0.04 0.97 0.90 3ngbD1 VAL 44 HG23 -0.13 -0.01 -0.09 -0.04 0.95 0.68 3ngbD1 TRP 45 H -0.53 0.24 0.17 -0.55 7.97 7.30 3ngbD1 TRP 45 HA -0.03 0.16 0.71 -0.75 4.62 4.71 3ngbD1 TRP 45 HB2 -0.02 0.02 -0.08 -0.04 3.23 3.10 3ngbD1 TRP 45 HB3 -0.03 0.08 -0.27 -0.04 3.23 2.97 3ngbD1 TRP 45 HD1 -0.03 -0.05 -0.54 -0.04 7.22 6.55 3ngbD1 TRP 45 HE1 -0.06 -0.05 -0.14 -0.04 10.20 9.91 3ngbD1 TRP 45 HE3 -0.02 0.10 -0.27 -0.04 7.59 7.36 3ngbD1 TRP 45 HZ2 -0.05 -0.05 -0.15 -0.04 7.44 7.16 3ngbD1 TRP 45 HZ3 -0.02 0.02 -0.12 -0.04 7.13 6.97 3ngbD1 TRP 45 HH2 -0.03 0.00 -0.13 -0.04 7.19 6.99 3ngbD1 LYS 46 H 0.23 0.46 0.29 -0.55 8.42 8.85 3ngbD1 LYS 46 HA 0.17 0.13 0.82 -0.75 4.32 4.68 3ngbD1 LYS 46 HB2 0.06 0.00 0.12 -0.04 1.87 2.02 3ngbD1 LYS 46 HB3 0.05 0.02 -0.10 -0.04 1.79 1.71 3ngbD1 LYS 46 HG2 0.07 0.01 -0.00 -0.04 1.46 1.49 3ngbD1 LYS 46 HG3 0.08 0.07 -0.22 -0.04 1.46 1.35 3ngbD1 LYS 46 HD2 0.04 0.02 -0.02 -0.04 1.69 1.68 3ngbD1 LYS 46 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 3ngbD1 LYS 46 HE2 0.05 0.02 -0.05 -0.04 2.99 2.96 3ngbD1 LYS 46 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 3ngbD1 ASP 47 H 0.10 0.10 0.18 -0.55 8.40 8.24 3ngbD1 ASP 47 HA 0.08 0.13 0.62 -0.75 4.63 4.71 3ngbD1 ASP 47 HB2 0.06 -0.04 0.17 -0.04 2.71 2.86 3ngbD1 ASP 47 HB3 0.05 0.04 0.10 -0.04 2.70 2.84 3ngbD1 ALA 48 H 0.09 0.58 0.42 -0.55 8.40 8.94 3ngbD1 ALA 48 HA 0.09 0.06 0.59 -0.75 4.34 4.32 3ngbD1 ALA 48 HB3 0.22 0.03 -0.11 -0.04 1.41 1.50 3ngbD1 ASP 49 H 0.06 0.21 0.14 -0.55 8.40 8.27 3ngbD1 ASP 49 HA -0.02 0.15 0.98 -0.75 4.63 4.98 3ngbD1 ASP 49 HB2 0.02 0.02 0.12 -0.04 2.71 2.82 3ngbD1 ASP 49 HB3 -0.01 0.01 0.01 -0.04 2.70 2.67 3ngbD1 THR 50 H -0.16 0.26 0.14 -0.55 8.28 7.97 3ngbD1 THR 50 HA -0.13 0.15 0.73 -0.75 4.39 4.39 3ngbD1 THR 50 HB -0.81 0.03 -0.24 -0.04 4.32 3.25 3ngbD1 THR 50 HG23 -0.89 0.02 -0.25 -0.04 1.22 0.05 3ngbD1 THR 51 H -0.08 0.14 0.11 -0.55 8.28 7.90 3ngbD1 THR 51 HA -0.02 -0.02 0.48 -0.75 4.39 4.09 3ngbD1 THR 51 HB 0.00 -0.02 0.18 -0.04 4.32 4.44 3ngbD1 THR 51 HG23 0.04 0.05 -0.06 -0.04 1.22 1.22 3ngbD1 LEU 52 H 0.00 0.02 0.25 -0.55 8.37 8.10 3ngbD1 LEU 52 HA 0.00 0.14 0.68 -0.75 4.35 4.42 3ngbD1 LEU 52 HB2 0.08 -0.11 0.04 -0.04 1.64 1.61 3ngbD1 LEU 52 HB3 -0.04 0.28 0.24 -0.04 1.64 2.07 3ngbD1 LEU 52 HG -0.06 0.01 0.11 -0.04 1.64 1.66 3ngbD1 LEU 52 HD13 -0.09 -0.04 -0.04 -0.04 0.93 0.72 3ngbD1 LEU 52 HD23 -0.09 0.02 -0.08 -0.04 0.89 0.70 3ngbD1 PHE 53 H -0.27 0.38 0.19 -0.55 8.34 8.08 3ngbD1 PHE 53 HA -0.01 0.18 0.73 -0.75 4.62 4.76 3ngbD1 PHE 53 HB2 -0.06 0.07 0.12 -0.04 3.15 3.24 3ngbD1 PHE 53 HB3 -0.03 0.03 -0.10 -0.04 3.06 2.93 3ngbD1 PHE 53 HD2 -0.04 0.12 -0.25 -0.04 7.28 7.07 3ngbD1 PHE 53 HE2 -0.03 0.07 -0.33 -0.04 7.38 7.05 3ngbD1 PHE 53 HZ -0.02 -0.00 -0.11 -0.04 7.32 7.14 3ngbD1 CYS 54 H 0.04 0.24 0.20 -0.55 8.50 8.44 3ngbD1 CYS 54 HA -0.34 0.37 1.05 -0.75 4.58 4.90 3ngbD1 CYS 54 HB2 -0.29 -0.03 0.01 -0.04 2.97 2.61 3ngbD1 CYS 54 HB3 -0.49 -0.05 -0.07 -0.04 2.97 2.32 3ngbD1 ALA 55 H -0.12 0.51 0.38 -0.55 8.40 8.62 3ngbD1 ALA 55 HA -0.00 0.18 0.83 -0.75 4.34 4.59 3ngbD1 ALA 55 HB3 0.01 -0.00 -0.12 -0.04 1.41 1.25 3ngbD1 SER 56 H 0.00 0.53 0.16 -0.55 8.46 8.61 3ngbD1 SER 56 HA 0.16 0.18 0.76 -0.75 4.49 4.83 3ngbD1 SER 56 HB2 0.04 0.05 0.10 -0.04 3.95 4.09 3ngbD1 SER 56 HB3 0.03 0.02 -0.19 -0.04 3.93 3.76 3ngbD1 ASP 57 H 0.05 0.23 0.06 -0.55 8.40 8.19 3ngbD1 ASP 57 HA 0.00 0.19 0.84 -0.75 4.63 4.91 3ngbD1 ASP 57 HB2 0.03 -0.00 0.10 -0.04 2.71 2.80 3ngbD1 ASP 57 HB3 0.01 0.01 0.18 -0.04 2.70 2.86 3ngbD1 ALA 58 H -0.00 0.08 -0.55 -0.55 8.40 7.38 3ngbD1 ALA 58 HA -0.02 -0.05 0.30 -0.75 4.34 3.82 3ngbD1 ALA 58 HB3 -0.01 0.08 -0.12 -0.04 1.41 1.32 3ngbD1 LYS 59 H -0.09 0.08 0.15 -0.55 8.42 8.00 3ngbD1 LYS 59 HA -0.12 0.18 0.88 -0.75 4.32 4.51 3ngbD1 LYS 59 HB2 -0.28 -0.05 0.19 -0.04 1.87 1.69 3ngbD1 LYS 59 HB3 -0.88 -0.12 0.06 -0.04 1.79 0.81 3ngbD1 LYS 59 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 3ngbD1 LYS 59 HG3 -0.04 0.20 -0.09 -0.04 1.46 1.49 3ngbD1 LYS 59 HD2 0.06 -0.06 0.03 -0.04 1.69 1.67 3ngbD1 LYS 59 HD3 0.05 0.04 0.01 -0.04 1.68 1.74 3ngbD1 LYS 59 HE2 -0.02 0.11 0.02 -0.04 2.99 3.05 3ngbD1 LYS 59 HE3 -0.06 -0.09 0.06 -0.04 2.99 2.85 3ngbD1 ALA 60 H -0.08 0.19 0.12 -0.55 8.40 8.08 3ngbD1 ALA 60 HA -0.05 0.16 0.22 -0.75 4.34 3.92 3ngbD1 ALA 60 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3ngbD1 HIS 61 H -0.23 -0.04 -0.22 -0.55 8.41 7.38 3ngbD1 HIS 61 HA 0.01 0.14 0.49 -0.75 4.63 4.51 3ngbD1 HIS 61 HB2 0.01 0.01 -0.01 -0.04 3.26 3.22 3ngbD1 HIS 61 HB3 0.00 0.00 0.04 -0.04 3.20 3.20 3ngbD1 HIS 61 HD2 0.00 0.01 0.03 -0.04 6.97 6.96 3ngbD1 HIS 61 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 3ngbD1 GLU 62 H -0.62 -0.00 -0.32 -0.55 8.60 7.12 3ngbD1 GLU 62 HA 0.02 -0.07 0.32 -0.75 4.29 3.81 3ngbD1 GLU 62 HB2 -0.25 -0.06 0.13 -0.04 2.09 1.87 3ngbD1 GLU 62 HB3 -0.13 0.20 0.11 -0.04 1.99 2.13 3ngbD1 GLU 62 HG2 -0.04 0.01 0.02 -0.04 2.34 2.29 3ngbD1 GLU 62 HG3 -0.01 -0.33 -0.06 -0.04 2.34 1.90 3ngbD1 THR 63 H 0.03 0.04 0.20 -0.55 8.28 7.99 3ngbD1 THR 63 HA 0.02 0.27 0.66 -0.75 4.39 4.59 3ngbD1 THR 63 HB 0.03 0.06 0.11 -0.04 4.32 4.48 3ngbD1 THR 63 HG23 0.03 -0.04 -0.07 -0.04 1.22 1.10 3ngbD1 GLU 64 H 0.01 -0.07 -0.15 -0.55 8.60 7.84 3ngbD1 GLU 64 HA 0.02 0.10 0.45 -0.75 4.29 4.10 3ngbD1 GLU 64 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 3ngbD1 GLU 64 HB3 0.00 -0.05 0.00 -0.04 1.99 1.90 3ngbD1 GLU 64 HG2 0.01 0.07 -0.33 -0.04 2.34 2.04 3ngbD1 GLU 64 HG3 -0.01 0.08 -0.09 -0.04 2.34 2.28 3ngbD1 VAL 65 H 0.00 0.76 0.36 -0.55 8.24 8.81 3ngbD1 VAL 65 HA -0.00 0.17 0.30 -0.75 4.13 3.85 3ngbD1 VAL 65 HB -0.12 -0.06 0.22 -0.04 2.12 2.12 3ngbD1 VAL 65 HG13 -0.36 0.00 -0.23 -0.04 0.97 0.34 3ngbD1 VAL 65 HG23 0.01 0.03 0.02 -0.04 0.95 0.97 3ngbD1 HIS 66 H -0.01 0.06 -0.07 -0.55 8.41 7.84 3ngbD1 HIS 66 HA -0.00 0.11 0.39 -0.75 4.63 4.38 3ngbD1 HIS 66 HB2 -0.13 0.09 0.04 -0.04 3.26 3.22 3ngbD1 HIS 66 HB3 -0.06 0.02 0.00 -0.04 3.20 3.12 3ngbD1 HIS 66 HD2 -0.17 0.06 0.02 -0.04 6.97 6.84 3ngbD1 HIS 66 HE1 -2.02 0.02 -0.13 -0.04 7.75 5.57 3ngbD1 ASN 67 H 0.06 0.11 -0.33 -0.55 8.53 7.83 3ngbD1 ASN 67 HA 0.06 -0.02 0.38 -0.75 4.76 4.42 3ngbD1 ASN 67 HB2 -0.00 0.14 -0.05 -0.04 2.88 2.93 3ngbD1 ASN 67 HB3 -0.03 0.13 -0.01 -0.04 2.79 2.83 3ngbD1 ASN 67 HD21 -0.04 0.10 0.03 -0.04 7.03 7.08 3ngbD1 ASN 67 HD22 -0.09 -0.09 0.15 -0.04 7.74 7.67 3ngbD1 VAL 68 H 0.07 0.38 -0.38 -0.55 8.24 7.76 3ngbD1 VAL 68 HA 0.06 0.11 0.41 -0.75 4.13 3.96 3ngbD1 VAL 68 HB 0.10 0.12 0.08 -0.04 2.12 2.38 3ngbD1 VAL 68 HG13 0.10 -0.01 -0.11 -0.04 0.97 0.90 3ngbD1 VAL 68 HG23 0.04 0.08 -0.13 -0.04 0.95 0.90 3ngbD1 TRP 69 H 0.28 0.36 -0.11 -0.55 7.97 7.95 3ngbD1 TRP 69 HA 0.14 0.09 0.41 -0.75 4.62 4.51 3ngbD1 TRP 69 HB2 0.03 0.08 0.07 -0.04 3.23 3.36 3ngbD1 TRP 69 HB3 -0.03 0.01 0.13 -0.04 3.23 3.30 3ngbD1 TRP 69 HD1 0.17 0.08 -0.09 -0.04 7.22 7.34 3ngbD1 TRP 69 HE1 0.06 0.01 -0.14 -0.04 10.20 10.08 3ngbD1 TRP 69 HE3 -0.06 0.03 -0.16 -0.04 7.59 7.36 3ngbD1 TRP 69 HZ2 -0.00 -0.01 -0.07 -0.04 7.44 7.32 3ngbD1 TRP 69 HZ3 -0.11 -0.03 -0.14 -0.04 7.13 6.81 3ngbD1 TRP 69 HH2 -0.09 -0.02 -0.12 -0.04 7.19 6.92 3ngbD1 ALA 70 H 0.30 0.56 -0.11 -0.55 8.40 8.60 3ngbD1 ALA 70 HA -0.42 0.01 0.23 -0.75 4.34 3.40 3ngbD1 ALA 70 HB3 0.14 -0.01 -0.03 -0.04 1.41 1.47 3ngbD1 THR 71 H -0.05 0.30 -0.71 -0.55 8.28 7.27 3ngbD1 THR 71 HA -0.08 0.04 0.37 -0.75 4.39 3.96 3ngbD1 THR 71 HB 0.01 0.19 0.09 -0.04 4.32 4.56 3ngbD1 THR 71 HG23 -0.01 -0.02 -0.15 -0.04 1.22 0.99 3ngbD1 HIS 72 H -0.21 0.37 -0.14 -0.55 8.41 7.89 3ngbD1 HIS 72 HA -0.12 0.12 0.64 -0.75 4.63 4.52 3ngbD1 HIS 72 HB2 -0.10 -0.07 0.13 -0.04 3.26 3.18 3ngbD1 HIS 72 HB3 -0.09 -0.00 0.07 -0.04 3.20 3.13 3ngbD1 HIS 72 HD2 -0.06 0.25 0.08 -0.04 6.97 7.20 3ngbD1 HIS 72 HE1 -0.12 -0.06 -0.08 -0.04 7.75 7.45 3ngbD1 ALA 73 H -0.68 0.10 -0.41 -0.55 8.40 6.86 3ngbD1 ALA 73 HA -0.44 0.17 0.93 -0.75 4.34 4.25 3ngbD1 ALA 73 HB3 -1.45 -0.03 -0.07 -0.04 1.41 -0.18 3ngbD1 CYS 74 H -0.37 0.41 -0.02 -0.55 8.50 7.97 3ngbD1 CYS 74 HA -0.15 0.20 0.97 -0.75 4.58 4.84 3ngbD1 CYS 74 HB2 -0.15 0.13 -0.02 -0.04 2.97 2.88 3ngbD1 CYS 74 HB3 -0.09 -0.08 -0.29 -0.04 2.97 2.47 3ngbD1 VAL 75 H -0.00 0.42 0.36 -0.55 8.24 8.46 3ngbD1 VAL 75 HA -0.05 0.24 0.95 -0.75 4.13 4.51 3ngbD1 VAL 75 HB -0.03 0.04 0.09 -0.04 2.12 2.17 3ngbD1 VAL 75 HG13 -0.10 -0.01 -0.10 -0.04 0.97 0.73 3ngbD1 VAL 75 HG23 0.09 0.03 0.00 -0.04 0.95 1.03 3ngbD1 PRO 76 HA -0.02 0.20 0.54 -0.51 4.44 4.65 3ngbD1 PRO 76 HB2 -0.02 0.02 0.00 -0.04 2.28 2.24 3ngbD1 PRO 76 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 3ngbD1 PRO 76 HG2 -0.02 -0.00 0.09 -0.04 2.03 2.06 3ngbD1 PRO 76 HG3 -0.02 0.06 0.10 -0.04 2.03 2.13 3ngbD1 PRO 76 HD2 -0.03 0.06 0.20 -0.04 3.68 3.88 3ngbD1 PRO 76 HD3 -0.04 0.21 0.25 -0.04 3.65 4.03 3ngbD1 THR 77 H -0.03 0.17 0.08 -0.55 8.28 7.95 3ngbD1 THR 77 HA -0.11 0.00 0.29 -0.75 4.39 3.81 3ngbD1 THR 77 HB -0.08 -0.02 -0.09 -0.04 4.32 4.10 3ngbD1 THR 77 HG23 -0.32 0.04 -0.19 -0.04 1.22 0.71 3ngbD1 ASP 78 H -0.09 0.06 0.06 -0.55 8.40 7.89 3ngbD1 ASP 78 HA -0.02 0.13 0.43 -0.75 4.63 4.40 3ngbD1 ASP 78 HB2 -0.01 0.03 0.08 -0.04 2.71 2.77 3ngbD1 ASP 78 HB3 -0.04 -0.06 0.03 -0.04 2.70 2.59 3ngbD1 PRO 79 HA -0.02 0.05 0.28 -0.51 4.44 4.24 3ngbD1 PRO 79 HB2 -0.01 -0.01 0.00 -0.04 2.28 2.22 3ngbD1 PRO 79 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.04 3ngbD1 PRO 79 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 3ngbD1 PRO 79 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 3ngbD1 PRO 79 HD2 -0.01 0.02 0.17 -0.04 3.68 3.82 3ngbD1 PRO 79 HD3 -0.02 0.32 0.25 -0.04 3.65 4.16 3ngbD1 ASN 80 H -0.01 0.06 -0.40 -0.55 8.53 7.63 3ngbD1 ASN 80 HA -0.01 0.26 0.88 -0.75 4.76 5.14 3ngbD1 ASN 80 HB2 -0.00 0.03 -0.02 -0.04 2.88 2.85 3ngbD1 ASN 80 HB3 -0.00 0.01 -0.11 -0.04 2.79 2.64 3ngbD1 ASN 80 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.97 3ngbD1 ASN 80 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 3ngbD1 PRO 81 HA -0.01 -0.03 0.43 -0.51 4.44 4.32 3ngbD1 PRO 81 HB2 0.01 -0.02 0.10 -0.04 2.28 2.32 3ngbD1 PRO 81 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 3ngbD1 PRO 81 HG2 -0.00 0.01 0.04 -0.04 2.03 2.03 3ngbD1 PRO 81 HG3 -0.04 0.09 0.01 -0.04 2.03 2.05 3ngbD1 PRO 81 HD2 -0.01 0.07 0.14 -0.04 3.68 3.84 3ngbD1 PRO 81 HD3 -0.02 0.33 -0.21 -0.04 3.65 3.71 3ngbD1 GLN 82 H 0.00 0.11 0.21 -0.55 8.47 8.24 3ngbD1 GLN 82 HA 0.01 0.16 0.87 -0.75 4.36 4.64 3ngbD1 GLN 82 HB2 0.01 0.08 0.11 -0.04 2.15 2.31 3ngbD1 GLN 82 HB3 0.01 -0.06 0.24 -0.04 2.02 2.17 3ngbD1 GLN 82 HG2 0.01 -0.04 0.01 -0.04 2.40 2.33 3ngbD1 GLN 82 HG3 0.01 0.08 -0.08 -0.04 2.39 2.36 3ngbD1 GLN 82 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.90 3ngbD1 GLN 82 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 3ngbD1 GLU 83 H 0.02 0.20 0.13 -0.55 8.60 8.40 3ngbD1 GLU 83 HA 0.01 0.29 0.96 -0.75 4.29 4.81 3ngbD1 GLU 83 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 3ngbD1 GLU 83 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.94 3ngbD1 GLU 83 HG2 0.03 -0.05 -0.21 -0.04 2.34 2.07 3ngbD1 GLU 83 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 3ngbD1 ILE 84 H 0.01 0.49 0.27 -0.55 8.25 8.47 3ngbD1 ILE 84 HA 0.04 0.14 0.82 -0.75 4.18 4.43 3ngbD1 ILE 84 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 3ngbD1 ILE 84 HG12 0.02 0.07 -0.05 -0.04 1.49 1.49 3ngbD1 ILE 84 HG13 0.01 0.01 -0.60 -0.04 1.21 0.59 3ngbD1 ILE 84 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 3ngbD1 ILE 84 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.76 3ngbD1 HIS 85 H 0.13 0.17 0.04 -0.55 8.41 8.21 3ngbD1 HIS 85 HA -0.00 -0.03 0.59 -0.75 4.63 4.43 3ngbD1 HIS 85 HB2 -0.00 -0.01 0.08 -0.04 3.26 3.28 3ngbD1 HIS 85 HB3 0.01 -0.01 0.13 -0.04 3.20 3.28 3ngbD1 HIS 85 HD2 -0.01 -0.02 -0.11 -0.04 6.97 6.78 3ngbD1 HIS 85 HE1 0.01 -0.07 -0.11 -0.04 7.75 7.53 3ngbD1 LEU 86 H -0.24 0.30 0.46 -0.55 8.37 8.34 3ngbD1 LEU 86 HA -0.02 0.05 0.63 -0.75 4.35 4.25 3ngbD1 LEU 86 HB2 -0.05 0.20 0.11 -0.04 1.64 1.86 3ngbD1 LEU 86 HB3 0.08 0.01 -0.09 -0.04 1.64 1.59 3ngbD1 LEU 86 HG -0.04 0.05 -0.07 -0.04 1.64 1.53 3ngbD1 LEU 86 HD13 0.07 -0.01 -0.18 -0.04 0.93 0.76 3ngbD1 LEU 86 HD23 0.08 -0.00 -0.13 -0.04 0.89 0.80 3ngbD1 GLU 87 H 0.02 0.14 0.15 -0.55 8.60 8.37 3ngbD1 GLU 87 HA 0.00 0.08 0.67 -0.75 4.29 4.30 3ngbD1 GLU 87 HB2 0.04 0.01 0.09 -0.04 2.09 2.19 3ngbD1 GLU 87 HB3 0.06 -0.03 0.04 -0.04 1.99 2.01 3ngbD1 GLU 87 HG2 0.18 -0.00 -0.06 -0.04 2.34 2.42 3ngbD1 GLU 87 HG3 0.11 0.09 0.01 -0.04 2.34 2.51 3ngbD1 ASN 88 H 0.02 0.12 0.18 -0.55 8.53 8.30 3ngbD1 ASN 88 HA 0.02 -0.00 0.36 -0.75 4.76 4.38 3ngbD1 ASN 88 HB2 0.01 0.14 0.13 -0.04 2.88 3.11 3ngbD1 ASN 88 HB3 0.01 -0.02 0.14 -0.04 2.79 2.87 3ngbD1 ASN 88 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.98 3ngbD1 ASN 88 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 3ngbD1 VAL 89 H 0.01 0.23 -0.03 -0.55 8.24 7.90 3ngbD1 VAL 89 HA 0.02 0.14 0.81 -0.75 4.13 4.35 3ngbD1 VAL 89 HB 0.09 0.12 -0.31 -0.04 2.12 1.98 3ngbD1 VAL 89 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 3ngbD1 VAL 89 HG23 0.25 -0.02 -0.21 -0.04 0.95 0.94 3ngbD1 THR 90 H 0.03 0.23 0.07 -0.55 8.28 8.05 3ngbD1 THR 90 HA 0.05 0.40 1.00 -0.75 4.39 5.07 3ngbD1 THR 90 HB 0.03 0.01 -0.12 -0.04 4.32 4.20 3ngbD1 THR 90 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 3ngbD1 GLU 91 H 0.05 0.33 0.17 -0.55 8.60 8.61 3ngbD1 GLU 91 HA 0.00 0.20 0.94 -0.75 4.29 4.67 3ngbD1 GLU 91 HB2 -0.11 -0.01 -0.04 -0.04 2.09 1.89 3ngbD1 GLU 91 HB3 -0.30 0.09 -0.07 -0.04 1.99 1.66 3ngbD1 GLU 91 HG2 0.23 -0.05 -0.34 -0.04 2.34 2.13 3ngbD1 GLU 91 HG3 0.20 0.03 -0.15 -0.04 2.34 2.38 3ngbD1 ASN 92 H -0.08 0.17 0.13 -0.55 8.53 8.20 3ngbD1 ASN 92 HA 0.07 0.12 0.76 -0.75 4.76 4.95 3ngbD1 ASN 92 HB2 -0.00 -0.01 0.10 -0.04 2.88 2.93 3ngbD1 ASN 92 HB3 0.06 0.04 -0.09 -0.04 2.79 2.76 3ngbD1 ASN 92 HD21 0.03 0.03 -0.06 -0.04 7.03 6.99 3ngbD1 ASN 92 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 3ngbD1 PHE 93 H 0.35 0.44 0.14 -0.55 8.34 8.71 3ngbD1 PHE 93 HA 0.09 0.16 0.92 -0.75 4.62 5.03 3ngbD1 PHE 93 HB2 0.44 0.03 0.05 -0.04 3.15 3.63 3ngbD1 PHE 93 HB3 0.22 0.14 0.02 -0.04 3.06 3.40 3ngbD1 PHE 93 HD2 -0.11 0.08 -0.16 -0.04 7.28 7.06 3ngbD1 PHE 93 HE2 -0.15 0.06 -0.18 -0.04 7.38 7.06 3ngbD1 PHE 93 HZ -0.15 -0.04 -0.34 -0.04 7.32 6.75 3ngbD1 ASN 94 H 0.21 0.23 0.05 -0.55 8.53 8.47 3ngbD1 ASN 94 HA 0.19 0.17 0.93 -0.75 4.76 5.30 3ngbD1 ASN 94 HB2 0.13 0.04 -0.10 -0.04 2.88 2.91 3ngbD1 ASN 94 HB3 0.12 0.07 0.17 -0.04 2.79 3.11 3ngbD1 ASN 94 HD21 0.14 0.02 -0.03 -0.04 7.03 7.12 3ngbD1 ASN 94 HD22 0.11 0.04 0.00 -0.04 7.74 7.85 3ngbD1 MET 95 H 0.03 0.59 0.05 -0.55 8.47 8.59 3ngbD1 MET 95 HA -0.07 0.14 0.38 -0.75 4.52 4.21 3ngbD1 MET 95 HB2 -0.19 0.12 0.18 -0.04 2.15 2.22 3ngbD1 MET 95 HB3 -0.65 -0.06 0.02 -0.04 2.03 1.29 3ngbD1 MET 95 HG2 -1.43 -0.06 -0.33 -0.04 2.63 0.77 3ngbD1 MET 95 HG3 -0.42 0.03 0.00 -0.04 2.56 2.14 3ngbD1 MET 95 HE3 -0.43 0.02 -0.02 -0.04 2.10 1.63 3ngbD1 TRP 96 H 0.08 0.06 -0.46 -0.55 7.97 7.10 3ngbD1 TRP 96 HA 0.05 0.14 0.51 -0.75 4.62 4.56 3ngbD1 TRP 96 HB2 0.04 0.03 -0.03 -0.04 3.23 3.23 3ngbD1 TRP 96 HB3 0.03 0.00 0.10 -0.04 3.23 3.32 3ngbD1 TRP 96 HD1 0.02 0.05 -0.09 -0.04 7.22 7.15 3ngbD1 TRP 96 HE1 -0.03 0.12 -0.40 -0.04 10.20 9.85 3ngbD1 TRP 96 HE3 0.02 -0.00 -0.03 -0.04 7.59 7.53 3ngbD1 TRP 96 HZ2 -0.03 0.01 -0.50 -0.04 7.44 6.88 3ngbD1 TRP 96 HZ3 -0.01 -0.04 -0.06 -0.04 7.13 6.98 3ngbD1 TRP 96 HH2 -0.02 0.05 -0.14 -0.04 7.19 7.04 3ngbD1 LYS 97 H 0.14 0.57 -0.34 -0.55 8.42 8.24 3ngbD1 LYS 97 HA 0.13 0.15 0.77 -0.75 4.32 4.62 3ngbD1 LYS 97 HB2 0.12 0.01 0.17 -0.04 1.87 2.12 3ngbD1 LYS 97 HB3 0.09 -0.02 0.16 -0.04 1.79 1.98 3ngbD1 LYS 97 HG2 0.19 -0.12 -0.36 -0.04 1.46 1.13 3ngbD1 LYS 97 HG3 0.11 -0.00 -0.04 -0.04 1.46 1.49 3ngbD1 LYS 97 HD2 0.09 -0.04 0.02 -0.04 1.69 1.72 3ngbD1 LYS 97 HD3 0.14 0.34 0.08 -0.04 1.68 2.20 3ngbD1 LYS 97 HE2 0.12 -0.04 -0.09 -0.04 2.99 2.94 3ngbD1 LYS 97 HE3 0.08 -0.03 -0.04 -0.04 2.99 2.97 3ngbD1 ASN 98 H 0.08 0.24 -0.12 -0.55 8.53 8.18 3ngbD1 ASN 98 HA 0.05 0.18 1.03 -0.75 4.76 5.27 3ngbD1 ASN 98 HB2 0.06 0.20 -0.05 -0.04 2.88 3.05 3ngbD1 ASN 98 HB3 0.03 0.01 0.12 -0.04 2.79 2.90 3ngbD1 ASN 98 HD21 0.05 -0.04 -0.07 -0.04 7.03 6.92 3ngbD1 ASN 98 HD22 0.05 0.22 0.04 -0.04 7.74 8.00 3ngbD1 ASN 99 H 0.02 0.27 0.17 -0.55 8.53 8.44 3ngbD1 ASN 99 HA 0.02 0.08 0.43 -0.75 4.76 4.54 3ngbD1 ASN 99 HB2 0.02 0.07 0.09 -0.04 2.88 3.02 3ngbD1 ASN 99 HB3 -0.00 0.05 0.09 -0.04 2.79 2.89 3ngbD1 ASN 99 HD21 0.02 0.04 -0.00 -0.04 7.03 7.04 3ngbD1 ASN 99 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 3ngbD1 MET 100 H -0.02 0.13 -0.26 -0.55 8.47 7.77 3ngbD1 MET 100 HA -0.15 0.10 0.40 -0.75 4.52 4.12 3ngbD1 MET 100 HB2 -0.07 0.07 -0.02 -0.04 2.15 2.09 3ngbD1 MET 100 HB3 -0.21 0.06 0.00 -0.04 2.03 1.84 3ngbD1 MET 100 HG2 -0.09 0.06 -0.00 -0.04 2.63 2.55 3ngbD1 MET 100 HG3 -0.03 -0.10 0.04 -0.04 2.56 2.42 3ngbD1 MET 100 HE3 -0.19 0.02 -0.06 -0.04 2.10 1.83 3ngbD1 VAL 101 H -0.01 0.31 -0.33 -0.55 8.24 7.65 3ngbD1 VAL 101 HA 0.02 0.10 0.44 -0.75 4.13 3.94 3ngbD1 VAL 101 HB 0.08 0.09 0.08 -0.04 2.12 2.32 3ngbD1 VAL 101 HG13 0.23 -0.02 -0.06 -0.04 0.97 1.07 3ngbD1 VAL 101 HG23 0.04 0.01 -0.04 -0.04 0.95 0.92 3ngbD1 GLU 102 H 0.02 0.19 -0.16 -0.55 8.60 8.12 3ngbD1 GLU 102 HA 0.08 0.03 0.41 -0.75 4.29 4.06 3ngbD1 GLU 102 HB2 0.02 0.13 0.12 -0.04 2.09 2.32 3ngbD1 GLU 102 HB3 0.05 0.00 0.05 -0.04 1.99 2.05 3ngbD1 GLU 102 HG2 0.04 0.01 0.11 -0.04 2.34 2.47 3ngbD1 GLU 102 HG3 0.04 0.02 0.02 -0.04 2.34 2.38 3ngbD1 GLN 103 H -0.06 0.46 -0.17 -0.55 8.47 8.15 3ngbD1 GLN 103 HA 0.01 0.06 0.43 -0.75 4.36 4.10 3ngbD1 GLN 103 HB2 -0.16 0.07 0.08 -0.04 2.15 2.10 3ngbD1 GLN 103 HB3 -0.01 0.02 0.01 -0.04 2.02 2.00 3ngbD1 GLN 103 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.33 3ngbD1 GLN 103 HG3 -0.04 0.10 0.02 -0.04 2.39 2.44 3ngbD1 GLN 103 HE21 -0.04 0.20 -0.13 -0.04 6.97 6.96 3ngbD1 GLN 103 HE22 -0.02 -0.05 -0.14 -0.04 7.69 7.44 3ngbD1 MET 104 H -0.24 0.34 -0.33 -0.55 8.47 7.70 3ngbD1 MET 104 HA -0.15 0.08 0.53 -0.75 4.52 4.23 3ngbD1 MET 104 HB2 -0.73 0.10 0.10 -0.04 2.15 1.57 3ngbD1 MET 104 HB3 -0.44 0.05 0.11 -0.04 2.03 1.71 3ngbD1 MET 104 HG2 -1.06 -0.07 -0.14 -0.04 2.63 1.32 3ngbD1 MET 104 HG3 -0.22 0.00 0.01 -0.04 2.56 2.31 3ngbD1 MET 104 HE3 -0.38 0.02 -0.14 -0.04 2.10 1.55 3ngbD1 GLN 105 H -0.01 0.58 -0.11 -0.55 8.47 8.39 3ngbD1 GLN 105 HA 0.28 -0.01 0.42 -0.75 4.36 4.30 3ngbD1 GLN 105 HB2 0.18 0.15 0.23 -0.04 2.15 2.67 3ngbD1 GLN 105 HB3 0.19 0.03 -0.01 -0.04 2.02 2.19 3ngbD1 GLN 105 HG2 0.62 -0.02 -0.01 -0.04 2.40 2.96 3ngbD1 GLN 105 HG3 0.27 -0.04 0.00 -0.04 2.39 2.58 3ngbD1 GLN 105 HE21 0.49 0.07 -0.03 -0.04 6.97 7.46 3ngbD1 GLN 105 HE22 0.24 -0.05 -0.01 -0.04 7.69 7.83 3ngbD1 GLU 106 H 0.07 0.52 -0.11 -0.55 8.60 8.53 3ngbD1 GLU 106 HA 0.08 0.01 0.32 -0.75 4.29 3.95 3ngbD1 GLU 106 HB2 0.07 0.04 0.12 -0.04 2.09 2.27 3ngbD1 GLU 106 HB3 0.08 0.11 0.05 -0.04 1.99 2.19 3ngbD1 GLU 106 HG2 0.10 0.01 -0.06 -0.04 2.34 2.35 3ngbD1 GLU 106 HG3 0.07 -0.03 0.05 -0.04 2.34 2.39 3ngbD1 ASP 107 H 0.06 0.26 -0.59 -0.55 8.40 7.59 3ngbD1 ASP 107 HA 0.25 0.07 0.51 -0.75 4.63 4.70 3ngbD1 ASP 107 HB2 0.12 0.09 0.20 -0.04 2.71 3.08 3ngbD1 ASP 107 HB3 0.11 -0.04 -0.06 -0.04 2.70 2.67 3ngbD1 VAL 108 H -0.11 0.74 0.09 -0.55 8.24 8.41 3ngbD1 VAL 108 HA -0.18 0.00 0.40 -0.75 4.13 3.60 3ngbD1 VAL 108 HB 0.16 0.05 0.12 -0.04 2.12 2.41 3ngbD1 VAL 108 HG13 0.33 -0.02 -0.12 -0.04 0.97 1.12 3ngbD1 VAL 108 HG23 -0.71 0.05 0.03 -0.04 0.95 0.27 3ngbD1 ILE 109 H 0.13 0.74 -0.20 -0.55 8.25 8.37 3ngbD1 ILE 109 HA -0.19 -0.05 0.43 -0.75 4.18 3.62 3ngbD1 ILE 109 HB 0.04 0.10 0.08 -0.04 1.89 2.06 3ngbD1 ILE 109 HG12 -0.45 -0.10 0.02 -0.04 1.49 0.92 3ngbD1 ILE 109 HG13 0.25 0.09 0.01 -0.04 1.21 1.52 3ngbD1 ILE 109 HG23 -0.11 -0.02 -0.16 -0.04 0.93 0.60 3ngbD1 ILE 109 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 3ngbD1 SER 110 H 0.07 0.50 -0.20 -0.55 8.46 8.29 3ngbD1 SER 110 HA 0.11 -0.02 0.38 -0.75 4.49 4.20 3ngbD1 SER 110 HB2 0.16 0.06 0.16 -0.04 3.95 4.29 3ngbD1 SER 110 HB3 0.28 0.10 0.16 -0.04 3.93 4.42 3ngbD1 LEU 111 H -0.12 0.53 -0.31 -0.55 8.37 7.93 3ngbD1 LEU 111 HA -0.26 0.04 0.37 -0.75 4.35 3.74 3ngbD1 LEU 111 HB2 -1.18 0.06 0.06 -0.04 1.64 0.54 3ngbD1 LEU 111 HB3 -0.05 0.15 0.17 -0.04 1.64 1.87 3ngbD1 LEU 111 HG -0.55 -0.01 -0.04 -0.04 1.64 1.00 3ngbD1 LEU 111 HD13 -0.57 -0.02 -0.02 -0.04 0.93 0.27 3ngbD1 LEU 111 HD23 -0.36 -0.03 -0.30 -0.04 0.89 0.15 3ngbD1 TRP 112 H 0.44 0.54 -0.06 -0.55 7.97 8.34 3ngbD1 TRP 112 HA 0.08 -0.08 0.41 -0.75 4.62 4.27 3ngbD1 TRP 112 HB2 -0.01 0.13 0.18 -0.04 3.23 3.49 3ngbD1 TRP 112 HB3 0.06 -0.05 0.00 -0.04 3.23 3.20 3ngbD1 TRP 112 HD1 0.11 0.11 0.08 -0.04 7.22 7.48 3ngbD1 TRP 112 HE1 0.39 0.05 0.01 -0.04 10.20 10.60 3ngbD1 TRP 112 HE3 0.32 0.01 -0.04 -0.04 7.59 7.84 3ngbD1 TRP 112 HZ2 0.41 -0.01 0.02 -0.04 7.44 7.82 3ngbD1 TRP 112 HZ3 0.65 -0.00 -0.09 -0.04 7.13 7.65 3ngbD1 TRP 112 HH2 0.16 0.00 -0.08 -0.04 7.19 7.23 3ngbD1 ASP 113 H 0.16 0.55 -0.19 -0.55 8.40 8.37 3ngbD1 ASP 113 HA 0.09 0.00 0.32 -0.75 4.63 4.29 3ngbD1 ASP 113 HB2 0.08 0.11 0.08 -0.04 2.71 2.94 3ngbD1 ASP 113 HB3 0.06 -0.04 -0.01 -0.04 2.70 2.67 3ngbD1 GLN 114 H 0.12 0.33 -0.52 -0.55 8.47 7.85 3ngbD1 GLN 114 HA 0.07 0.18 0.81 -0.75 4.36 4.66 3ngbD1 GLN 114 HB2 0.09 -0.06 0.13 -0.04 2.15 2.27 3ngbD1 GLN 114 HB3 0.11 -0.06 -0.05 -0.04 2.02 1.97 3ngbD1 GLN 114 HG2 0.19 0.34 0.12 -0.04 2.40 3.02 3ngbD1 GLN 114 HG3 0.22 -0.04 -0.11 -0.04 2.39 2.41 3ngbD1 GLN 114 HE21 0.23 -0.08 -0.05 -0.04 6.97 7.03 3ngbD1 GLN 114 HE22 0.18 0.01 -0.02 -0.04 7.69 7.81 3ngbD1 SER 115 H 0.07 0.28 -0.26 -0.55 8.46 8.00 3ngbD1 SER 115 HA 0.03 0.16 0.92 -0.75 4.49 4.85 3ngbD1 SER 115 HB2 -0.12 -0.09 0.10 -0.04 3.95 3.80 3ngbD1 SER 115 HB3 -0.09 -0.15 -0.05 -0.04 3.93 3.60 3ngbD1 LEU 116 H -0.02 0.20 0.18 -0.55 8.37 8.18 3ngbD1 LEU 116 HA 0.03 -0.00 0.53 -0.75 4.35 4.15 3ngbD1 LEU 116 HB2 0.17 0.08 0.15 -0.04 1.64 2.00 3ngbD1 LEU 116 HB3 0.33 -0.01 -0.09 -0.04 1.64 1.83 3ngbD1 LEU 116 HG -0.26 -0.05 -0.04 -0.04 1.64 1.25 3ngbD1 LEU 116 HD13 -0.44 0.01 -0.06 -0.04 0.93 0.40 3ngbD1 LEU 116 HD23 -0.80 -0.04 0.00 -0.04 0.89 0.01 3ngbD1 GLN 117 H 0.15 0.14 0.08 -0.55 8.47 8.29 3ngbD1 GLN 117 HA 0.06 0.22 0.81 -0.75 4.36 4.70 3ngbD1 GLN 117 HB2 0.06 -0.03 0.17 -0.04 2.15 2.30 3ngbD1 GLN 117 HB3 0.03 0.13 0.02 -0.04 2.02 2.16 3ngbD1 GLN 117 HG2 0.04 0.01 -0.28 -0.04 2.40 2.13 3ngbD1 GLN 117 HG3 0.05 0.25 -0.24 -0.04 2.39 2.41 3ngbD1 GLN 117 HE21 0.03 -0.11 -0.02 -0.04 6.97 6.83 3ngbD1 GLN 117 HE22 0.03 0.13 -0.05 -0.04 7.69 7.76 3ngbD1 PRO 118 HA -0.71 0.02 0.48 -0.51 4.44 3.73 3ngbD1 PRO 118 HB2 -0.23 0.01 -0.18 -0.04 2.28 1.84 3ngbD1 PRO 118 HB3 -0.68 -0.08 0.03 -0.04 2.02 1.25 3ngbD1 PRO 118 HG2 -0.06 -0.01 -0.06 -0.04 2.03 1.86 3ngbD1 PRO 118 HG3 -0.06 -0.05 -0.14 -0.04 2.03 1.75 3ngbD1 PRO 118 HD2 -0.02 0.09 0.10 -0.04 3.68 3.81 3ngbD1 PRO 118 HD3 0.10 0.51 -0.25 -0.04 3.65 3.96 3ngbD1 CYS 119 H -0.23 0.39 0.41 -0.55 8.50 8.52 3ngbD1 CYS 119 HA -0.06 0.20 0.38 -0.75 4.58 4.35 3ngbD1 CYS 119 HB2 -0.08 -0.04 0.06 -0.04 2.97 2.87 3ngbD1 CYS 119 HB3 -0.04 -0.06 0.05 -0.04 2.97 2.88 3ngbD1 VAL 120 H -0.15 0.18 0.11 -0.55 8.24 7.83 3ngbD1 VAL 120 HA -0.06 0.49 0.90 -0.75 4.13 4.71 3ngbD1 VAL 120 HB -0.05 0.00 -0.13 -0.04 2.12 1.90 3ngbD1 VAL 120 HG13 -0.07 -0.04 -0.10 -0.04 0.97 0.73 3ngbD1 VAL 120 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.74 3ngbD1 LYS 121 H -0.05 0.47 0.22 -0.55 8.42 8.51 3ngbD1 LYS 121 HA -0.07 0.23 1.07 -0.75 4.32 4.79 3ngbD1 LYS 121 HB2 -0.06 0.08 -0.15 -0.04 1.87 1.70 3ngbD1 LYS 121 HB3 -0.04 -0.08 0.15 -0.04 1.79 1.78 3ngbD1 LYS 121 HG2 -0.03 -0.06 -0.31 -0.04 1.46 1.03 3ngbD1 LYS 121 HG3 -0.04 0.03 -0.09 -0.04 1.46 1.32 3ngbD1 LYS 121 HD2 -0.02 -0.06 -0.07 -0.04 1.69 1.51 3ngbD1 LYS 121 HD3 -0.02 -0.02 -0.11 -0.04 1.68 1.48 3ngbD1 LYS 121 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 3ngbD1 LYS 121 HE3 -0.03 0.04 -0.09 -0.04 2.99 2.87 3ngbD1 LEU 122 H -0.04 0.47 0.20 -0.55 8.37 8.45 3ngbD1 LEU 122 HA -0.02 0.26 0.91 -0.75 4.35 4.74 3ngbD1 LEU 122 HB2 -0.03 -0.07 0.18 -0.04 1.64 1.68 3ngbD1 LEU 122 HB3 -0.02 0.04 0.01 -0.04 1.64 1.63 3ngbD1 LEU 122 HG -0.03 -0.05 -0.13 -0.04 1.64 1.38 3ngbD1 LEU 122 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 3ngbD1 LEU 122 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.81 3ngbD1 THR 123 H -0.02 0.36 0.01 -0.55 8.28 8.08 3ngbD1 THR 123 HA -0.01 0.04 0.80 -0.75 4.39 4.46 3ngbD1 THR 123 HB -0.02 0.17 -0.00 -0.04 4.32 4.43 3ngbD1 THR 123 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.14 3ngbD1 GLY 124 H -0.01 0.14 0.06 -0.55 8.43 8.08 3ngbD1 GLY 124 HA2 -0.01 0.04 0.33 -0.51 4.01 3.87 3ngbD1 GLY 124 HA3 -0.01 0.06 0.68 -0.51 4.01 4.24 3ngbD1 GLY 198 H -0.01 0.15 0.19 -0.55 8.43 8.22 3ngbD1 GLY 198 HA2 -0.01 0.16 0.69 -0.51 4.01 4.35 3ngbD1 GLY 198 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.83 3ngbD1 SER 199 H -0.01 0.18 -0.34 -0.55 8.46 7.75 3ngbD1 SER 199 HA -0.01 0.12 0.60 -0.75 4.49 4.45 3ngbD1 SER 199 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 3ngbD1 SER 199 HB3 -0.01 0.21 0.14 -0.04 3.93 4.22 3ngbD1 VAL 200 H -0.01 0.19 0.09 -0.55 8.24 7.96 3ngbD1 VAL 200 HA -0.02 0.19 0.69 -0.75 4.13 4.24 3ngbD1 VAL 200 HB -0.02 0.07 -0.14 -0.04 2.12 2.00 3ngbD1 VAL 200 HG13 -0.01 -0.00 0.02 -0.04 0.97 0.93 3ngbD1 VAL 200 HG23 -0.02 -0.02 -0.22 -0.04 0.95 0.65 3ngbD1 ILE 201 H -0.03 0.55 0.23 -0.55 8.25 8.45 3ngbD1 ILE 201 HA -0.02 0.15 0.97 -0.75 4.18 4.52 3ngbD1 ILE 201 HB -0.03 0.00 0.18 -0.04 1.89 2.00 3ngbD1 ILE 201 HG12 -0.01 0.03 -0.01 -0.04 1.49 1.46 3ngbD1 ILE 201 HG13 -0.01 0.02 -0.01 -0.04 1.21 1.17 3ngbD1 ILE 201 HG23 -0.02 0.03 -0.23 -0.04 0.93 0.66 3ngbD1 ILE 201 HD13 -0.01 -0.05 -0.13 -0.04 0.88 0.64 3ngbD1 LYS 202 H -0.02 0.18 0.23 -0.55 8.42 8.26 3ngbD1 LYS 202 HA -0.03 0.41 1.10 -0.75 4.32 5.05 3ngbD1 LYS 202 HB2 -0.02 -0.06 0.11 -0.04 1.87 1.86 3ngbD1 LYS 202 HB3 -0.02 0.04 0.07 -0.04 1.79 1.84 3ngbD1 LYS 202 HG2 -0.03 0.08 -0.04 -0.04 1.46 1.44 3ngbD1 LYS 202 HG3 -0.02 -0.06 -0.23 -0.04 1.46 1.11 3ngbD1 LYS 202 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 3ngbD1 LYS 202 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.64 3ngbD1 LYS 202 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.86 3ngbD1 LYS 202 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 3ngbD1 GLN 203 H -0.03 0.63 0.31 -0.55 8.47 8.84 3ngbD1 GLN 203 HA -0.01 -0.01 0.57 -0.75 4.36 4.16 3ngbD1 GLN 203 HB2 -0.00 -0.13 0.14 -0.04 2.15 2.12 3ngbD1 GLN 203 HB3 -0.01 0.03 -0.21 -0.04 2.02 1.79 3ngbD1 GLN 203 HG2 -0.03 0.02 -0.22 -0.04 2.40 2.13 3ngbD1 GLN 203 HG3 -0.02 0.29 -0.28 -0.04 2.39 2.35 3ngbD1 GLN 203 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 3ngbD1 GLN 203 HE22 -0.02 0.14 -0.13 -0.04 7.69 7.64 3ngbD1 ALA 204 H -0.00 0.07 0.14 -0.55 8.40 8.06 3ngbD1 ALA 204 HA 0.00 -0.02 0.49 -0.75 4.34 4.06 3ngbD1 ALA 204 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 3ngbD1 CYS 205 H 0.01 0.02 0.08 -0.55 8.50 8.06 3ngbD1 CYS 205 HA 0.03 0.48 0.85 -0.75 4.58 5.19 3ngbD1 CYS 205 HB2 -0.01 0.07 -0.05 -0.04 2.97 2.93 3ngbD1 CYS 205 HB3 0.01 -0.09 0.21 -0.04 2.97 3.06 3ngbD1 PRO 206 HA 0.03 -0.00 0.61 -0.51 4.44 4.57 3ngbD1 PRO 206 HB2 0.03 0.13 -0.04 -0.04 2.28 2.36 3ngbD1 PRO 206 HB3 0.02 -0.03 0.09 -0.04 2.02 2.06 3ngbD1 PRO 206 HG2 0.02 0.07 -0.00 -0.04 2.03 2.08 3ngbD1 PRO 206 HG3 0.02 -0.06 -0.00 -0.04 2.03 1.94 3ngbD1 PRO 206 HD2 0.04 0.20 0.01 -0.04 3.68 3.89 3ngbD1 PRO 206 HD3 0.02 -0.04 -0.81 -0.04 3.65 2.78 3ngbD1 LYS 207 H 0.03 0.04 0.20 -0.55 8.42 8.13 3ngbD1 LYS 207 HA 0.04 0.09 0.55 -0.75 4.32 4.25 3ngbD1 LYS 207 HB2 0.02 -0.07 0.17 -0.04 1.87 1.96 3ngbD1 LYS 207 HB3 0.02 0.04 -0.00 -0.04 1.79 1.80 3ngbD1 LYS 207 HG2 0.02 -0.03 0.06 -0.04 1.46 1.47 3ngbD1 LYS 207 HG3 0.01 0.03 0.09 -0.04 1.46 1.55 3ngbD1 LYS 207 HD2 0.06 0.00 -0.08 -0.04 1.69 1.63 3ngbD1 LYS 207 HD3 0.04 -0.05 0.05 -0.04 1.68 1.68 3ngbD1 LYS 207 HE2 0.06 -0.08 -0.09 -0.04 2.99 2.84 3ngbD1 LYS 207 HE3 0.03 0.08 -0.08 -0.04 2.99 2.98 3ngbD1 ILE 208 H 0.00 0.16 0.18 -0.55 8.25 8.05 3ngbD1 ILE 208 HA 0.03 0.23 0.96 -0.75 4.18 4.64 3ngbD1 ILE 208 HB 0.04 -0.04 0.03 -0.04 1.89 1.88 3ngbD1 ILE 208 HG12 -0.04 0.01 0.01 -0.04 1.49 1.43 3ngbD1 ILE 208 HG13 0.06 -0.12 -0.51 -0.04 1.21 0.60 3ngbD1 ILE 208 HG23 0.03 0.09 -0.13 -0.04 0.93 0.87 3ngbD1 ILE 208 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.66 3ngbD1 SER 209 H 0.04 0.23 0.12 -0.55 8.46 8.30 3ngbD1 SER 209 HA 0.05 0.18 0.79 -0.75 4.49 4.76 3ngbD1 SER 209 HB2 0.03 0.09 0.02 -0.04 3.95 4.05 3ngbD1 SER 209 HB3 0.03 -0.04 0.09 -0.04 3.93 3.97 3ngbD1 PHE 210 H 0.13 0.28 0.01 -0.55 8.34 8.20 3ngbD1 PHE 210 HA 0.02 0.04 0.89 -0.75 4.62 4.81 3ngbD1 PHE 210 HB2 -0.13 0.09 -0.37 -0.04 3.15 2.70 3ngbD1 PHE 210 HB3 -0.10 -0.10 -0.05 -0.04 3.06 2.76 3ngbD1 PHE 210 HD2 -0.19 -0.02 -0.19 -0.04 7.28 6.85 3ngbD1 PHE 210 HE2 -0.45 0.06 -0.08 -0.04 7.38 6.87 3ngbD1 PHE 210 HZ 0.02 0.03 -0.04 -0.04 7.32 7.29 3ngbD1 ASP 211 H -0.13 0.11 0.01 -0.55 8.40 7.84 3ngbD1 ASP 211 HA -0.12 0.19 0.62 -0.75 4.63 4.57 3ngbD1 ASP 211 HB2 -0.02 0.00 -0.21 -0.04 2.71 2.44 3ngbD1 ASP 211 HB3 -0.06 -0.07 0.02 -0.04 2.70 2.55 3ngbD1 PRO 212 HA -1.45 -0.03 0.35 -0.51 4.44 2.79 3ngbD1 PRO 212 HB2 -0.20 0.03 -0.09 -0.04 2.28 1.98 3ngbD1 PRO 212 HB3 -0.34 0.08 -0.14 -0.04 2.02 1.59 3ngbD1 PRO 212 HG2 -0.04 0.06 -0.02 -0.04 2.03 1.99 3ngbD1 PRO 212 HG3 -0.23 0.05 -0.01 -0.04 2.03 1.80 3ngbD1 PRO 212 HD2 -0.13 0.14 0.14 -0.04 3.68 3.78 3ngbD1 PRO 212 HD3 -0.19 0.11 0.05 -0.04 3.65 3.59 3ngbD1 ILE 213 H -0.32 0.11 0.16 -0.55 8.25 7.65 3ngbD1 ILE 213 HA -0.10 0.24 0.86 -0.75 4.18 4.42 3ngbD1 ILE 213 HB -0.04 0.04 0.01 -0.04 1.89 1.86 3ngbD1 ILE 213 HG12 -0.00 -0.10 -0.05 -0.04 1.49 1.30 3ngbD1 ILE 213 HG13 -0.00 0.13 -0.39 -0.04 1.21 0.91 3ngbD1 ILE 213 HG23 -0.07 0.02 -0.13 -0.04 0.93 0.71 3ngbD1 ILE 213 HD13 0.04 -0.02 -0.21 -0.04 0.88 0.65 3ngbD1 PRO 214 HA -0.11 0.06 -0.19 -0.51 4.44 3.70 3ngbD1 PRO 214 HB2 -0.10 -0.02 -0.04 -0.04 2.28 2.08 3ngbD1 PRO 214 HB3 -0.12 -0.01 -0.21 -0.04 2.02 1.64 3ngbD1 PRO 214 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 3ngbD1 PRO 214 HG3 -0.03 0.11 -0.04 -0.04 2.03 2.02 3ngbD1 PRO 214 HD2 -0.03 0.05 0.13 -0.04 3.68 3.79 3ngbD1 PRO 214 HD3 -0.05 0.19 0.17 -0.04 3.65 3.92 3ngbD1 ILE 215 H -0.17 0.61 0.17 -0.55 8.25 8.31 3ngbD1 ILE 215 HA -0.10 0.19 0.97 -0.75 4.18 4.48 3ngbD1 ILE 215 HB -0.12 0.13 0.16 -0.04 1.89 2.01 3ngbD1 ILE 215 HG12 0.16 -0.03 -0.08 -0.04 1.49 1.50 3ngbD1 ILE 215 HG13 0.06 -0.02 -0.08 -0.04 1.21 1.13 3ngbD1 ILE 215 HG23 -0.41 -0.03 -0.27 -0.04 0.93 0.18 3ngbD1 ILE 215 HD13 0.04 0.04 -0.40 -0.04 0.88 0.52 3ngbD1 HIS 216 H -0.03 0.79 0.31 -0.55 8.41 8.93 3ngbD1 HIS 216 HA -0.17 0.21 0.71 -0.75 4.63 4.63 3ngbD1 HIS 216 HB2 -0.13 -0.03 0.13 -0.04 3.26 3.20 3ngbD1 HIS 216 HB3 -0.13 0.03 -0.12 -0.04 3.20 2.94 3ngbD1 HIS 216 HD2 -0.05 0.18 -0.06 -0.04 6.97 7.00 3ngbD1 HIS 216 HE1 0.02 -0.08 -0.07 -0.04 7.75 7.58 3ngbD1 TYR 217 H -0.07 0.16 0.15 -0.55 8.29 7.99 3ngbD1 TYR 217 HA -0.19 0.25 1.00 -0.75 4.56 4.86 3ngbD1 TYR 217 HB2 -0.25 -0.05 0.15 -0.04 3.06 2.87 3ngbD1 TYR 217 HB3 -0.19 0.03 -0.01 -0.04 2.98 2.77 3ngbD1 TYR 217 HD2 -0.16 0.04 -0.12 -0.04 7.15 6.87 3ngbD1 TYR 217 HE2 -0.12 0.04 -0.14 -0.04 6.85 6.59 3ngbD1 CYS 218 H -0.46 0.82 0.39 -0.55 8.50 8.70 3ngbD1 CYS 218 HA -0.25 0.37 1.06 -0.75 4.58 5.01 3ngbD1 CYS 218 HB2 -1.99 0.02 -0.05 -0.04 2.97 0.91 3ngbD1 CYS 218 HB3 -0.46 -0.03 0.01 -0.04 2.97 2.46 3ngbD1 THR 219 H -0.16 0.26 0.24 -0.55 8.28 8.07 3ngbD1 THR 219 HA -0.05 0.17 1.00 -0.75 4.39 4.75 3ngbD1 THR 219 HB 0.09 0.10 -0.19 -0.04 4.32 4.28 3ngbD1 THR 219 HG23 -0.03 -0.02 -0.22 -0.04 1.22 0.90 3ngbD1 PRO 220 HA 0.25 0.06 0.47 -0.51 4.44 4.71 3ngbD1 PRO 220 HB2 0.18 0.12 -0.03 -0.04 2.28 2.50 3ngbD1 PRO 220 HB3 0.12 -0.01 0.12 -0.04 2.02 2.21 3ngbD1 PRO 220 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 3ngbD1 PRO 220 HG3 0.17 0.11 0.06 -0.04 2.03 2.33 3ngbD1 PRO 220 HD2 -0.01 0.04 0.05 -0.04 3.68 3.71 3ngbD1 PRO 220 HD3 0.02 0.15 0.21 -0.04 3.65 3.99 3ngbD1 ALA 221 H 0.10 0.08 0.16 -0.55 8.40 8.19 3ngbD1 ALA 221 HA 0.09 0.09 0.54 -0.75 4.34 4.31 3ngbD1 ALA 221 HB3 0.05 0.01 0.12 -0.04 1.41 1.54 3ngbD1 GLY 222 H 0.04 0.17 0.20 -0.55 8.43 8.29 3ngbD1 GLY 222 HA2 -0.07 0.02 0.40 -0.51 4.01 3.85 3ngbD1 GLY 222 HA3 -0.10 0.14 0.70 -0.51 4.01 4.25 3ngbD1 TYR 223 H 0.19 0.39 -0.27 -0.55 8.29 8.05 3ngbD1 TYR 223 HA 0.00 0.15 1.09 -0.75 4.56 5.04 3ngbD1 TYR 223 HB2 0.02 0.05 -0.09 -0.04 3.06 2.99 3ngbD1 TYR 223 HB3 -0.01 -0.02 0.08 -0.04 2.98 2.99 3ngbD1 TYR 223 HD2 0.02 0.08 -0.38 -0.04 7.15 6.84 3ngbD1 TYR 223 HE2 0.03 -0.03 -0.18 -0.04 6.85 6.63 3ngbD1 VAL 224 H 0.08 0.55 0.37 -0.55 8.24 8.70 3ngbD1 VAL 224 HA 0.01 0.10 0.51 -0.75 4.13 3.99 3ngbD1 VAL 224 HB -0.05 0.08 -0.28 -0.04 2.12 1.84 3ngbD1 VAL 224 HG13 -0.25 -0.01 -0.29 -0.04 0.97 0.38 3ngbD1 VAL 224 HG23 -0.06 0.02 0.00 -0.04 0.95 0.87 3ngbD1 ILE 225 H -0.03 0.53 0.32 -0.55 8.25 8.52 3ngbD1 ILE 225 HA -0.01 0.25 0.99 -0.75 4.18 4.65 3ngbD1 ILE 225 HB 0.05 0.12 -0.04 -0.04 1.89 1.99 3ngbD1 ILE 225 HG12 -0.00 -0.06 -0.21 -0.04 1.49 1.18 3ngbD1 ILE 225 HG13 -0.01 -0.01 -0.10 -0.04 1.21 1.05 3ngbD1 ILE 225 HG23 0.22 -0.05 -0.25 -0.04 0.93 0.81 3ngbD1 ILE 225 HD13 -0.06 -0.02 -0.22 -0.04 0.88 0.54 3ngbD1 LEU 226 H -0.02 0.66 0.35 -0.55 8.37 8.82 3ngbD1 LEU 226 HA -0.09 0.24 0.99 -0.75 4.35 4.73 3ngbD1 LEU 226 HB2 -0.03 -0.05 0.11 -0.04 1.64 1.63 3ngbD1 LEU 226 HB3 -0.03 0.00 -0.05 -0.04 1.64 1.53 3ngbD1 LEU 226 HG -0.35 0.05 -0.09 -0.04 1.64 1.22 3ngbD1 LEU 226 HD13 -0.49 -0.02 -0.14 -0.04 0.93 0.23 3ngbD1 LEU 226 HD23 -0.58 0.02 -0.24 -0.04 0.89 0.05 3ngbD1 LYS 227 H -0.07 0.32 0.03 -0.55 8.42 8.15 3ngbD1 LYS 227 HA -0.40 0.42 0.83 -0.75 4.32 4.42 3ngbD1 LYS 227 HB2 -0.21 -0.02 -0.13 -0.04 1.87 1.47 3ngbD1 LYS 227 HB3 -0.12 -0.11 -0.02 -0.04 1.79 1.49 3ngbD1 LYS 227 HG2 -0.23 -0.02 -0.35 -0.04 1.46 0.81 3ngbD1 LYS 227 HG3 -0.55 0.09 -0.15 -0.04 1.46 0.81 3ngbD1 LYS 227 HD2 -0.06 -0.00 -0.12 -0.04 1.69 1.47 3ngbD1 LYS 227 HD3 -0.05 -0.07 -0.13 -0.04 1.68 1.39 3ngbD1 LYS 227 HE2 -0.14 0.06 -0.09 -0.04 2.99 2.77 3ngbD1 LYS 227 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.85 3ngbD1 CYS 228 H -0.68 0.65 0.28 -0.55 8.50 8.21 3ngbD1 CYS 228 HA -0.30 -0.01 0.52 -0.75 4.58 4.04 3ngbD1 CYS 228 HB2 -1.92 0.05 0.05 -0.04 2.97 1.11 3ngbD1 CYS 228 HB3 -1.00 0.03 0.17 -0.04 2.97 2.14 3ngbD1 ASN 229 H -0.16 0.56 0.36 -0.55 8.53 8.76 3ngbD1 ASN 229 HA -0.12 0.23 0.78 -0.75 4.76 4.89 3ngbD1 ASN 229 HB2 -0.02 0.11 0.12 -0.04 2.88 3.06 3ngbD1 ASN 229 HB3 -0.01 -0.07 0.13 -0.04 2.79 2.79 3ngbD1 ASN 229 HD21 0.03 -0.07 -0.07 -0.04 7.03 6.88 3ngbD1 ASN 229 HD22 0.10 -0.04 -0.09 -0.04 7.74 7.67 3ngbD1 ASP 230 H -0.16 0.01 -0.07 -0.55 8.40 7.62 3ngbD1 ASP 230 HA 0.00 0.02 0.55 -0.75 4.63 4.44 3ngbD1 ASP 230 HB2 -0.09 0.05 0.06 -0.04 2.71 2.68 3ngbD1 ASP 230 HB3 0.08 -0.02 -0.09 -0.04 2.70 2.64 3ngbD1 LYS 231 H 0.03 0.10 0.21 -0.55 8.42 8.20 3ngbD1 LYS 231 HA 0.05 0.17 0.44 -0.75 4.32 4.22 3ngbD1 LYS 231 HB2 0.03 -0.04 0.15 -0.04 1.87 1.98 3ngbD1 LYS 231 HB3 0.03 -0.10 0.10 -0.04 1.79 1.78 3ngbD1 LYS 231 HG2 0.02 -0.02 0.16 -0.04 1.46 1.58 3ngbD1 LYS 231 HG3 0.02 0.02 0.06 -0.04 1.46 1.51 3ngbD1 LYS 231 HD2 0.02 -0.04 0.03 -0.04 1.69 1.65 3ngbD1 LYS 231 HD3 0.02 0.12 -0.03 -0.04 1.68 1.74 3ngbD1 LYS 231 HE2 0.01 0.03 0.05 -0.04 2.99 3.03 3ngbD1 LYS 231 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 3ngbD1 ASN 232 H 0.07 0.04 -0.07 -0.55 8.53 8.02 3ngbD1 ASN 232 HA 0.05 0.28 0.67 -0.75 4.76 5.01 3ngbD1 ASN 232 HB2 0.06 -0.04 0.10 -0.04 2.88 2.95 3ngbD1 ASN 232 HB3 0.05 0.07 0.15 -0.04 2.79 3.02 3ngbD1 ASN 232 HD21 0.02 0.01 -0.02 -0.04 7.03 7.01 3ngbD1 ASN 232 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 3ngbD1 PHE 233 H 0.20 0.34 -0.72 -0.55 8.34 7.61 3ngbD1 PHE 233 HA 0.02 0.04 0.48 -0.75 4.62 4.41 3ngbD1 PHE 233 HB2 -0.01 -0.09 -0.06 -0.04 3.15 2.94 3ngbD1 PHE 233 HB3 0.02 0.15 -0.01 -0.04 3.06 3.18 3ngbD1 PHE 233 HD2 0.04 0.05 -0.14 -0.04 7.28 7.19 3ngbD1 PHE 233 HE2 0.01 0.20 -0.28 -0.04 7.38 7.27 3ngbD1 PHE 233 HZ 0.19 0.08 -0.24 -0.04 7.32 7.30 3ngbD1 ASN 234 H -0.35 0.17 0.13 -0.55 8.53 7.94 3ngbD1 ASN 234 HA -0.21 0.19 0.46 -0.75 4.76 4.44 3ngbD1 ASN 234 HB2 -0.08 0.13 0.21 -0.04 2.88 3.09 3ngbD1 ASN 234 HB3 -0.06 0.05 0.09 -0.04 2.79 2.84 3ngbD1 ASN 234 HD21 0.00 0.04 0.11 -0.04 7.03 7.13 3ngbD1 ASN 234 HD22 0.02 0.02 0.10 -0.04 7.74 7.83 3ngbD1 GLY 235 H -1.85 0.07 -0.45 -0.55 8.43 5.64 3ngbD1 GLY 235 HA2 -0.33 0.08 0.22 -0.51 4.01 3.47 3ngbD1 GLY 235 HA3 -0.32 0.16 0.69 -0.51 4.01 4.03 3ngbD1 THR 236 H -0.28 0.21 -0.34 -0.55 8.28 7.32 3ngbD1 THR 236 HA 0.14 0.32 1.09 -0.75 4.39 5.19 3ngbD1 THR 236 HB 0.14 0.02 0.07 -0.04 4.32 4.51 3ngbD1 THR 236 HG23 0.32 -0.03 -0.09 -0.04 1.22 1.38 3ngbD1 GLY 237 H 0.28 0.43 0.27 -0.55 8.43 8.86 3ngbD1 GLY 237 HA2 0.17 0.00 0.37 -0.51 4.01 4.04 3ngbD1 GLY 237 HA3 0.21 0.21 0.89 -0.51 4.01 4.81 3ngbD1 PRO 238 HA 0.14 0.22 0.53 -0.51 4.44 4.82 3ngbD1 PRO 238 HB2 0.09 -0.01 -0.08 -0.04 2.28 2.24 3ngbD1 PRO 238 HB3 0.07 0.04 -0.08 -0.04 2.02 2.02 3ngbD1 PRO 238 HG2 0.08 0.05 0.04 -0.04 2.03 2.15 3ngbD1 PRO 238 HG3 0.08 0.03 0.02 -0.04 2.03 2.12 3ngbD1 PRO 238 HD2 0.13 0.13 0.21 -0.04 3.68 4.11 3ngbD1 PRO 238 HD3 0.12 0.09 0.22 -0.04 3.65 4.05 3ngbD1 CYS 239 H 0.11 0.60 0.28 -0.55 8.50 8.94 3ngbD1 CYS 239 HA -0.01 0.10 0.91 -0.75 4.58 4.82 3ngbD1 CYS 239 HB2 -0.25 0.11 -0.06 -0.04 2.97 2.73 3ngbD1 CYS 239 HB3 0.23 0.02 0.09 -0.04 2.97 3.26 3ngbD1 LYS 240 H 0.02 0.15 0.11 -0.55 8.42 8.15 3ngbD1 LYS 240 HA 0.03 0.19 0.59 -0.75 4.32 4.38 3ngbD1 LYS 240 HB2 0.03 -0.03 0.06 -0.04 1.87 1.89 3ngbD1 LYS 240 HB3 0.03 0.03 0.09 -0.04 1.79 1.90 3ngbD1 LYS 240 HG2 0.04 0.03 -0.07 -0.04 1.46 1.41 3ngbD1 LYS 240 HG3 0.05 -0.01 -0.06 -0.04 1.46 1.39 3ngbD1 LYS 240 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 3ngbD1 LYS 240 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 3ngbD1 LYS 240 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 3ngbD1 LYS 240 HE3 0.04 0.02 -0.04 -0.04 2.99 2.97 3ngbD1 ASN 241 H -0.02 -0.04 -0.18 -0.55 8.53 7.74 3ngbD1 ASN 241 HA 0.01 0.29 0.91 -0.75 4.76 5.22 3ngbD1 ASN 241 HB2 0.02 -0.02 -0.06 -0.04 2.88 2.79 3ngbD1 ASN 241 HB3 -0.01 -0.17 0.05 -0.04 2.79 2.62 3ngbD1 ASN 241 HD21 0.06 0.03 -0.04 -0.04 7.03 7.05 3ngbD1 ASN 241 HD22 0.02 0.03 -0.13 -0.04 7.74 7.63 3ngbD1 VAL 242 H -0.05 0.39 -0.04 -0.55 8.24 7.99 3ngbD1 VAL 242 HA -0.04 0.13 0.83 -0.75 4.13 4.30 3ngbD1 VAL 242 HB 0.03 0.05 -0.02 -0.04 2.12 2.14 3ngbD1 VAL 242 HG13 0.04 0.01 -0.25 -0.04 0.97 0.72 3ngbD1 VAL 242 HG23 0.12 -0.03 -0.18 -0.04 0.95 0.82 3ngbD1 SER 243 H -0.07 0.49 0.22 -0.55 8.46 8.56 3ngbD1 SER 243 HA -0.10 -0.03 1.06 -0.75 4.49 4.66 3ngbD1 SER 243 HB2 0.01 -0.12 -0.05 -0.04 3.95 3.75 3ngbD1 SER 243 HB3 0.03 -0.02 -0.02 -0.04 3.93 3.88 3ngbD1 SER 244 H -0.03 0.17 0.09 -0.55 8.46 8.15 3ngbD1 SER 244 HA -0.09 0.26 1.10 -0.75 4.49 5.00 3ngbD1 SER 244 HB2 -0.15 0.01 -0.15 -0.04 3.95 3.62 3ngbD1 SER 244 HB3 -0.06 0.01 0.14 -0.04 3.93 3.98 3ngbD1 VAL 245 H -0.02 0.80 0.37 -0.55 8.24 8.83 3ngbD1 VAL 245 HA 0.01 0.22 0.88 -0.75 4.13 4.48 3ngbD1 VAL 245 HB 0.05 -0.03 0.08 -0.04 2.12 2.17 3ngbD1 VAL 245 HG13 0.03 -0.03 -0.24 -0.04 0.97 0.69 3ngbD1 VAL 245 HG23 0.13 0.00 -0.26 -0.04 0.95 0.78 3ngbD1 GLN 246 H 0.01 0.14 0.20 -0.55 8.47 8.27 3ngbD1 GLN 246 HA -0.00 0.12 0.91 -0.75 4.36 4.62 3ngbD1 GLN 246 HB2 0.02 0.05 0.13 -0.04 2.15 2.31 3ngbD1 GLN 246 HB3 0.01 -0.03 0.16 -0.04 2.02 2.11 3ngbD1 GLN 246 HG2 -0.02 -0.14 -0.02 -0.04 2.40 2.18 3ngbD1 GLN 246 HG3 0.04 0.12 0.16 -0.04 2.39 2.67 3ngbD1 GLN 246 HE21 0.16 -0.06 0.01 -0.04 6.97 7.03 3ngbD1 GLN 246 HE22 0.21 0.34 0.08 -0.04 7.69 8.28 3ngbD1 CYS 247 H -0.00 0.06 0.12 -0.55 8.50 8.12 3ngbD1 CYS 247 HA -0.10 0.31 0.93 -0.75 4.58 4.96 3ngbD1 CYS 247 HB2 -0.04 -0.04 0.04 -0.04 2.97 2.88 3ngbD1 CYS 247 HB3 -0.04 0.09 -0.11 -0.04 2.97 2.86 3ngbD1 THR 248 H -0.15 0.46 0.17 -0.55 8.28 8.20 3ngbD1 THR 248 HA -0.23 0.06 0.47 -0.75 4.39 3.93 3ngbD1 THR 248 HB -1.09 -0.04 0.19 -0.04 4.32 3.34 3ngbD1 THR 248 HG23 -0.67 0.10 0.09 -0.04 1.22 0.69 3ngbD1 HIS 249 H -0.25 0.10 0.09 -0.55 8.41 7.81 3ngbD1 HIS 249 HA 0.16 0.17 0.68 -0.75 4.63 4.88 3ngbD1 HIS 249 HB2 0.07 -0.04 0.09 -0.04 3.26 3.34 3ngbD1 HIS 249 HB3 0.13 0.01 0.03 -0.04 3.20 3.33 3ngbD1 HIS 249 HD2 0.01 0.24 -0.36 -0.04 6.97 6.81 3ngbD1 HIS 249 HE1 0.18 0.14 0.07 -0.04 7.75 8.09 3ngbD1 GLY 250 H 0.11 0.11 0.04 -0.55 8.43 8.15 3ngbD1 GLY 250 HA2 -0.81 0.05 0.11 -0.51 4.01 2.85 3ngbD1 GLY 250 HA3 -0.21 0.00 0.24 -0.51 4.01 3.53 3ngbD1 ILE 251 H -0.28 0.50 0.23 -0.55 8.25 8.15 3ngbD1 ILE 251 HA 0.01 0.18 0.94 -0.75 4.18 4.56 3ngbD1 ILE 251 HB -0.12 0.06 0.20 -0.04 1.89 1.98 3ngbD1 ILE 251 HG12 -0.21 0.01 -0.15 -0.04 1.49 1.10 3ngbD1 ILE 251 HG13 -0.52 0.26 -0.18 -0.04 1.21 0.72 3ngbD1 ILE 251 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.73 3ngbD1 ILE 251 HD13 -0.26 -0.02 -0.08 -0.04 0.88 0.48 3ngbD1 LYS 252 H 0.01 0.25 0.07 -0.55 8.42 8.21 3ngbD1 LYS 252 HA -0.08 0.24 0.37 -0.75 4.32 4.09 3ngbD1 LYS 252 HB2 0.01 0.10 0.05 -0.04 1.87 1.98 3ngbD1 LYS 252 HB3 -0.06 -0.03 -0.25 -0.04 1.79 1.42 3ngbD1 LYS 252 HG2 -0.08 -0.10 -0.56 -0.04 1.46 0.68 3ngbD1 LYS 252 HG3 -0.03 -0.00 -0.14 -0.04 1.46 1.25 3ngbD1 LYS 252 HD2 -0.03 0.06 -0.01 -0.04 1.69 1.68 3ngbD1 LYS 252 HD3 -0.07 0.06 -0.12 -0.04 1.68 1.51 3ngbD1 LYS 252 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.88 3ngbD1 LYS 252 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3ngbD1 PRO 253 HA -0.17 0.10 0.39 -0.51 4.44 4.24 3ngbD1 PRO 253 HB2 0.13 -0.04 0.23 -0.04 2.28 2.55 3ngbD1 PRO 253 HB3 -0.29 0.00 0.09 -0.04 2.02 1.78 3ngbD1 PRO 253 HG2 -0.05 -0.02 0.08 -0.04 2.03 2.00 3ngbD1 PRO 253 HG3 -0.18 0.08 0.07 -0.04 2.03 1.96 3ngbD1 PRO 253 HD2 -0.16 -0.06 0.10 -0.04 3.68 3.52 3ngbD1 PRO 253 HD3 -0.10 0.36 0.32 -0.04 3.65 4.18 3ngbD1 VAL 254 H 0.34 0.56 -0.03 -0.55 8.24 8.55 3ngbD1 VAL 254 HA 0.22 0.07 0.63 -0.75 4.13 4.29 3ngbD1 VAL 254 HB 0.10 0.08 0.10 -0.04 2.12 2.36 3ngbD1 VAL 254 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.77 3ngbD1 VAL 254 HG23 0.04 0.01 -0.22 -0.04 0.95 0.74 3ngbD1 VAL 255 H 0.25 0.16 0.15 -0.55 8.24 8.25 3ngbD1 VAL 255 HA -0.36 0.09 0.64 -0.75 4.13 3.74 3ngbD1 VAL 255 HB -0.92 -0.02 0.02 -0.04 2.12 1.16 3ngbD1 VAL 255 HG13 -0.52 0.02 -0.05 -0.04 0.97 0.38 3ngbD1 VAL 255 HG23 -0.04 -0.00 -0.04 -0.04 0.95 0.82 3ngbD1 SER 256 H -0.29 0.24 0.25 -0.55 8.46 8.11 3ngbD1 SER 256 HA -0.10 0.32 0.64 -0.75 4.49 4.60 3ngbD1 SER 256 HB2 0.03 0.04 0.16 -0.04 3.95 4.14 3ngbD1 SER 256 HB3 -0.02 0.04 -0.06 -0.04 3.93 3.86 3ngbD1 THR 257 H 0.03 0.37 0.37 -0.55 8.28 8.50 3ngbD1 THR 257 HA -0.00 0.09 1.01 -0.75 4.39 4.73 3ngbD1 THR 257 HB 0.06 0.07 0.21 -0.04 4.32 4.61 3ngbD1 THR 257 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 3ngbD1 GLN 258 H 0.05 0.28 0.18 -0.55 8.47 8.44 3ngbD1 GLN 258 HA 0.07 0.05 0.46 -0.75 4.36 4.19 3ngbD1 GLN 258 HB2 0.20 0.08 0.23 -0.04 2.15 2.62 3ngbD1 GLN 258 HB3 0.13 -0.06 0.05 -0.04 2.02 2.09 3ngbD1 GLN 258 HG2 0.06 0.07 -0.20 -0.04 2.40 2.29 3ngbD1 GLN 258 HG3 0.12 0.00 -0.43 -0.04 2.39 2.04 3ngbD1 GLN 258 HE21 0.10 0.13 -0.45 -0.04 6.97 6.71 3ngbD1 GLN 258 HE22 0.08 0.61 -0.30 -0.04 7.69 8.03 3ngbD1 LEU 259 H 0.18 0.63 0.24 -0.55 8.37 8.88 3ngbD1 LEU 259 HA 0.04 0.20 0.91 -0.75 4.35 4.75 3ngbD1 LEU 259 HB2 -0.41 0.03 0.08 -0.04 1.64 1.30 3ngbD1 LEU 259 HB3 -0.15 -0.04 -0.13 -0.04 1.64 1.28 3ngbD1 LEU 259 HG -0.18 -0.00 -0.03 -0.04 1.64 1.39 3ngbD1 LEU 259 HD13 0.06 0.02 -0.17 -0.04 0.93 0.81 3ngbD1 LEU 259 HD23 -0.70 -0.01 -0.06 -0.04 0.89 0.08 3ngbD1 LEU 260 H 0.02 0.72 0.24 -0.55 8.37 8.81 3ngbD1 LEU 260 HA -0.00 0.18 0.79 -0.75 4.35 4.56 3ngbD1 LEU 260 HB2 0.02 -0.13 0.13 -0.04 1.64 1.62 3ngbD1 LEU 260 HB3 0.02 0.07 -0.07 -0.04 1.64 1.62 3ngbD1 LEU 260 HG 0.02 -0.02 -0.42 -0.04 1.64 1.17 3ngbD1 LEU 260 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.77 3ngbD1 LEU 260 HD23 -0.06 0.03 -0.13 -0.04 0.89 0.69 3ngbD1 LEU 261 H -0.01 0.25 0.01 -0.55 8.37 8.08 3ngbD1 LEU 261 HA -0.05 0.17 0.64 -0.75 4.35 4.36 3ngbD1 LEU 261 HB2 -0.06 0.06 -0.03 -0.04 1.64 1.58 3ngbD1 LEU 261 HB3 -0.10 -0.08 -0.03 -0.04 1.64 1.39 3ngbD1 LEU 261 HG -0.27 0.01 -0.12 -0.04 1.64 1.22 3ngbD1 LEU 261 HD13 -0.14 -0.04 -0.36 -0.04 0.93 0.36 3ngbD1 LEU 261 HD23 0.06 0.03 -0.16 -0.04 0.89 0.77 3ngbD1 ASN 262 H -0.04 0.17 0.30 -0.55 8.53 8.41 3ngbD1 ASN 262 HA -0.02 -0.01 0.41 -0.75 4.76 4.38 3ngbD1 ASN 262 HB2 -0.01 0.13 -0.29 -0.04 2.88 2.67 3ngbD1 ASN 262 HB3 -0.01 0.03 0.18 -0.04 2.79 2.95 3ngbD1 ASN 262 HD21 -0.06 0.03 0.00 -0.04 7.03 6.97 3ngbD1 ASN 262 HD22 -0.04 0.05 -0.03 -0.04 7.74 7.67 3ngbD1 GLY 263 H 0.01 0.04 -0.28 -0.55 8.43 7.66 3ngbD1 GLY 263 HA2 0.09 0.17 0.69 -0.51 4.01 4.45 3ngbD1 GLY 263 HA3 0.07 0.04 0.18 -0.51 4.01 3.79 3ngbD1 SER 264 H 0.16 0.18 0.12 -0.55 8.46 8.37 3ngbD1 SER 264 HA 0.02 0.09 0.84 -0.75 4.49 4.68 3ngbD1 SER 264 HB2 -0.01 0.05 0.06 -0.04 3.95 4.01 3ngbD1 SER 264 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.92 3ngbD1 LEU 265 H -0.00 0.05 0.09 -0.55 8.37 7.96 3ngbD1 LEU 265 HA -0.21 0.18 0.47 -0.75 4.35 4.04 3ngbD1 LEU 265 HB2 -0.02 -0.02 -0.01 -0.04 1.64 1.55 3ngbD1 LEU 265 HB3 -0.05 0.09 -0.04 -0.04 1.64 1.60 3ngbD1 LEU 265 HG -0.04 -0.02 -0.10 -0.04 1.64 1.44 3ngbD1 LEU 265 HD13 -0.03 -0.00 -0.18 -0.04 0.93 0.68 3ngbD1 LEU 265 HD23 -0.10 -0.03 -0.35 -0.04 0.89 0.38 3ngbD1 ALA 266 H -0.09 0.80 0.35 -0.55 8.40 8.92 3ngbD1 ALA 266 HA 0.24 0.03 0.56 -0.75 4.34 4.41 3ngbD1 ALA 266 HB3 0.18 -0.03 -0.14 -0.04 1.41 1.38 3ngbD1 GLU 267 H 0.09 0.15 0.15 -0.55 8.60 8.44 3ngbD1 GLU 267 HA 0.03 0.06 0.28 -0.75 4.29 3.91 3ngbD1 GLU 267 HB2 0.04 -0.13 0.26 -0.04 2.09 2.22 3ngbD1 GLU 267 HB3 0.02 -0.03 0.05 -0.04 1.99 2.00 3ngbD1 GLU 267 HG2 0.07 0.05 0.15 -0.04 2.34 2.56 3ngbD1 GLU 267 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 3ngbD1 GLU 268 H 0.04 0.06 -0.04 -0.55 8.60 8.11 3ngbD1 GLU 268 HA 0.01 0.17 0.65 -0.75 4.29 4.36 3ngbD1 GLU 268 HB2 0.02 -0.05 0.04 -0.04 2.09 2.05 3ngbD1 GLU 268 HB3 0.03 -0.09 0.09 -0.04 1.99 1.97 3ngbD1 GLU 268 HG2 0.01 0.04 -0.22 -0.04 2.34 2.13 3ngbD1 GLU 268 HG3 0.01 0.02 -0.03 -0.04 2.34 2.31 3ngbD1 GLU 269 H 0.02 0.08 0.01 -0.55 8.60 8.17 3ngbD1 GLU 269 HA 0.00 0.22 0.88 -0.75 4.29 4.63 3ngbD1 GLU 269 HB2 0.01 -0.02 0.11 -0.04 2.09 2.14 3ngbD1 GLU 269 HB3 0.01 -0.02 -0.10 -0.04 1.99 1.84 3ngbD1 GLU 269 HG2 0.02 -0.16 -0.03 -0.04 2.34 2.14 3ngbD1 GLU 269 HG3 0.02 0.23 -0.23 -0.04 2.34 2.33 3ngbD1 ILE 270 H -0.01 0.06 0.09 -0.55 8.25 7.85 3ngbD1 ILE 270 HA -0.00 0.22 0.47 -0.75 4.18 4.11 3ngbD1 ILE 270 HB -0.01 -0.01 0.04 -0.04 1.89 1.87 3ngbD1 ILE 270 HG12 -0.05 -0.12 0.07 -0.04 1.49 1.35 3ngbD1 ILE 270 HG13 -0.03 -0.05 0.08 -0.04 1.21 1.17 3ngbD1 ILE 270 HG23 -0.02 0.02 -0.22 -0.04 0.93 0.67 3ngbD1 ILE 270 HD13 -0.07 0.02 -0.11 -0.04 0.88 0.67 3ngbD1 ILE 271 H 0.03 0.56 0.36 -0.55 8.25 8.65 3ngbD1 ILE 271 HA 0.01 0.16 0.93 -0.75 4.18 4.52 3ngbD1 ILE 271 HB -0.04 -0.02 0.10 -0.04 1.89 1.90 3ngbD1 ILE 271 HG12 0.01 -0.03 -0.23 -0.04 1.49 1.20 3ngbD1 ILE 271 HG13 0.03 0.17 -0.16 -0.04 1.21 1.21 3ngbD1 ILE 271 HG23 -0.09 0.04 -0.22 -0.04 0.93 0.62 3ngbD1 ILE 271 HD13 -0.02 0.07 -0.02 -0.04 0.88 0.86 3ngbD1 ILE 272 H -0.05 0.21 0.11 -0.55 8.25 7.97 3ngbD1 ILE 272 HA -0.04 0.14 0.95 -0.75 4.18 4.47 3ngbD1 ILE 272 HB -0.46 0.00 0.14 -0.04 1.89 1.53 3ngbD1 ILE 272 HG12 -0.08 -0.02 -0.22 -0.04 1.49 1.13 3ngbD1 ILE 272 HG13 -0.19 0.15 -0.19 -0.04 1.21 0.93 3ngbD1 ILE 272 HG23 -0.14 -0.01 -0.20 -0.04 0.93 0.53 3ngbD1 ILE 272 HD13 -0.05 0.02 -0.21 -0.04 0.88 0.60 3ngbD1 ARG 273 H 0.02 0.49 0.17 -0.55 8.46 8.59 3ngbD1 ARG 273 HA 0.06 0.24 0.95 -0.75 4.34 4.84 3ngbD1 ARG 273 HB2 0.06 0.04 0.18 -0.04 1.90 2.13 3ngbD1 ARG 273 HB3 0.10 -0.07 0.03 -0.04 1.80 1.82 3ngbD1 ARG 273 HG2 -0.18 0.21 -0.13 -0.04 1.67 1.53 3ngbD1 ARG 273 HG3 -0.15 -0.03 -0.19 -0.04 1.67 1.26 3ngbD1 ARG 273 HD2 -0.42 0.02 -0.07 -0.04 3.22 2.71 3ngbD1 ARG 273 HD3 -0.37 -0.09 -0.12 -0.04 3.22 2.60 3ngbD1 SER 274 H 0.32 0.35 0.23 -0.55 8.46 8.81 3ngbD1 SER 274 HA -0.12 0.13 0.48 -0.75 4.49 4.22 3ngbD1 SER 274 HB2 0.02 0.20 -0.07 -0.04 3.95 4.05 3ngbD1 SER 274 HB3 -0.01 -0.05 -0.20 -0.04 3.93 3.63 3ngbD1 GLU 275 H -1.08 0.22 0.11 -0.55 8.60 7.30 3ngbD1 GLU 275 HA -0.26 0.07 0.49 -0.75 4.29 3.84 3ngbD1 GLU 275 HB2 -1.28 -0.01 0.11 -0.04 2.09 0.87 3ngbD1 GLU 275 HB3 -0.49 0.02 0.05 -0.04 1.99 1.53 3ngbD1 GLU 275 HG2 -0.12 0.02 -0.02 -0.04 2.34 2.18 3ngbD1 GLU 275 HG3 -0.05 -0.03 0.07 -0.04 2.34 2.30 3ngbD1 ASN 276 H -0.22 0.11 -0.30 -0.55 8.53 7.57 3ngbD1 ASN 276 HA -0.05 0.09 0.33 -0.75 4.76 4.38 3ngbD1 ASN 276 HB2 -0.09 -0.01 -0.33 -0.04 2.88 2.41 3ngbD1 ASN 276 HB3 -0.05 -0.11 0.06 -0.04 2.79 2.64 3ngbD1 ASN 276 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 3ngbD1 ASN 276 HD22 -0.03 -0.04 -0.02 -0.04 7.74 7.61 3ngbD1 LEU 277 H -0.03 0.24 0.03 -0.55 8.37 8.07 3ngbD1 LEU 277 HA 0.08 0.15 0.26 -0.75 4.35 4.08 3ngbD1 LEU 277 HB2 -0.10 -0.01 0.05 -0.04 1.64 1.54 3ngbD1 LEU 277 HB3 -0.01 0.07 -0.01 -0.04 1.64 1.64 3ngbD1 LEU 277 HG -0.02 -0.06 -0.04 -0.04 1.64 1.48 3ngbD1 LEU 277 HD13 -0.23 0.03 -0.03 -0.04 0.93 0.66 3ngbD1 LEU 277 HD23 0.17 0.01 -0.12 -0.04 0.89 0.92 3ngbD1 THR 278 H -0.00 0.00 -0.44 -0.55 8.28 7.29 3ngbD1 THR 278 HA 0.08 0.15 0.48 -0.75 4.39 4.35 3ngbD1 THR 278 HB 0.01 -0.00 0.09 -0.04 4.32 4.37 3ngbD1 THR 278 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.16 3ngbD1 ASN 279 H -0.01 0.59 -0.39 -0.55 8.53 8.18 3ngbD1 ASN 279 HA -0.02 0.10 0.89 -0.75 4.76 4.97 3ngbD1 ASN 279 HB2 -0.04 -0.02 -0.04 -0.04 2.88 2.75 3ngbD1 ASN 279 HB3 -0.07 0.11 0.15 -0.04 2.79 2.94 3ngbD1 ASN 279 HD21 -0.04 0.01 -0.05 -0.04 7.03 6.89 3ngbD1 ASN 279 HD22 -0.05 0.03 -0.05 -0.04 7.74 7.63 3ngbD1 ASN 280 H -0.03 0.15 0.08 -0.55 8.53 8.19 3ngbD1 ASN 280 HA -0.04 0.20 0.37 -0.75 4.76 4.53 3ngbD1 ASN 280 HB2 -0.08 0.24 0.05 -0.04 2.88 3.06 3ngbD1 ASN 280 HB3 -0.07 0.03 -0.07 -0.04 2.79 2.64 3ngbD1 ASN 280 HD21 -0.04 -0.01 -0.02 -0.04 7.03 6.92 3ngbD1 ASN 280 HD22 -0.05 -0.01 -0.04 -0.04 7.74 7.60 3ngbD1 ALA 281 H -0.05 0.02 -0.19 -0.55 8.40 7.63 3ngbD1 ALA 281 HA -0.05 0.13 0.49 -0.75 4.34 4.16 3ngbD1 ALA 281 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.38 3ngbD1 LYS 282 H -0.08 0.31 -0.64 -0.55 8.42 7.46 3ngbD1 LYS 282 HA -0.18 0.04 0.81 -0.75 4.32 4.23 3ngbD1 LYS 282 HB2 -0.15 0.33 0.14 -0.04 1.87 2.15 3ngbD1 LYS 282 HB3 -0.34 -0.15 0.03 -0.04 1.79 1.29 3ngbD1 LYS 282 HG2 -0.12 -0.10 -0.12 -0.04 1.46 1.07 3ngbD1 LYS 282 HG3 -0.17 -0.03 -0.02 -0.04 1.46 1.20 3ngbD1 LYS 282 HD2 -0.33 -0.06 0.01 -0.04 1.69 1.27 3ngbD1 LYS 282 HD3 -0.17 0.08 -0.09 -0.04 1.68 1.46 3ngbD1 LYS 282 HE2 -0.09 -0.02 -0.09 -0.04 2.99 2.75 3ngbD1 LYS 282 HE3 -0.13 0.00 -0.07 -0.04 2.99 2.75 3ngbD1 THR 283 H -0.16 0.06 0.17 -0.55 8.28 7.80 3ngbD1 THR 283 HA -0.03 0.15 0.50 -0.75 4.39 4.26 3ngbD1 THR 283 HB 0.03 0.03 0.04 -0.04 4.32 4.38 3ngbD1 THR 283 HG23 -0.01 -0.00 0.11 -0.04 1.22 1.28 3ngbD1 ILE 284 H 0.05 0.65 0.43 -0.55 8.25 8.83 3ngbD1 ILE 284 HA 0.07 0.29 1.07 -0.75 4.18 4.85 3ngbD1 ILE 284 HB 0.12 -0.08 0.14 -0.04 1.89 2.04 3ngbD1 ILE 284 HG12 0.09 0.01 -0.10 -0.04 1.49 1.44 3ngbD1 ILE 284 HG13 0.08 0.09 -0.06 -0.04 1.21 1.28 3ngbD1 ILE 284 HG23 0.08 -0.00 -0.21 -0.04 0.93 0.75 3ngbD1 ILE 284 HD13 0.31 -0.01 -0.10 -0.04 0.88 1.04 3ngbD1 ILE 285 H 0.19 0.68 0.26 -0.55 8.25 8.82 3ngbD1 ILE 285 HA 0.10 0.26 1.10 -0.75 4.18 4.89 3ngbD1 ILE 285 HB 0.15 -0.04 0.17 -0.04 1.89 2.13 3ngbD1 ILE 285 HG12 0.16 0.01 -0.17 -0.04 1.49 1.44 3ngbD1 ILE 285 HG13 0.42 -0.02 -0.24 -0.04 1.21 1.33 3ngbD1 ILE 285 HG23 0.05 0.00 -0.17 -0.04 0.93 0.77 3ngbD1 ILE 285 HD13 0.10 -0.02 -0.08 -0.04 0.88 0.84 3ngbD1 VAL 286 H 0.07 0.55 0.24 -0.55 8.24 8.55 3ngbD1 VAL 286 HA 0.02 0.16 0.77 -0.75 4.13 4.33 3ngbD1 VAL 286 HB 0.04 -0.12 0.17 -0.04 2.12 2.18 3ngbD1 VAL 286 HG13 -0.01 -0.00 -0.19 -0.04 0.97 0.72 3ngbD1 VAL 286 HG23 0.02 0.01 -0.09 -0.04 0.95 0.86 3ngbD1 HIS 287 H 0.06 0.72 0.40 -0.55 8.41 9.04 3ngbD1 HIS 287 HA -0.04 0.17 1.07 -0.75 4.63 5.07 3ngbD1 HIS 287 HB2 -0.13 0.02 0.06 -0.04 3.26 3.17 3ngbD1 HIS 287 HB3 -0.11 -0.11 0.26 -0.04 3.20 3.20 3ngbD1 HIS 287 HD2 -0.07 -0.10 0.02 -0.04 6.97 6.78 3ngbD1 HIS 287 HE1 0.02 0.02 -0.51 -0.04 7.75 7.24 3ngbD1 LEU 288 H -0.23 0.51 0.20 -0.55 8.37 8.30 3ngbD1 LEU 288 HA -0.08 0.02 0.41 -0.75 4.35 3.94 3ngbD1 LEU 288 HB2 -0.12 0.06 -0.11 -0.04 1.64 1.43 3ngbD1 LEU 288 HB3 -0.09 -0.09 0.02 -0.04 1.64 1.43 3ngbD1 LEU 288 HG -0.07 0.03 -0.33 -0.04 1.64 1.23 3ngbD1 LEU 288 HD13 -0.01 0.04 -0.23 -0.04 0.93 0.69 3ngbD1 LEU 288 HD23 -0.11 -0.01 -0.20 -0.04 0.89 0.54 3ngbD1 ASN 289 H -0.07 0.07 0.13 -0.55 8.53 8.12 3ngbD1 ASN 289 HA -0.05 0.15 0.87 -0.75 4.76 4.98 3ngbD1 ASN 289 HB2 -0.01 0.27 -0.07 -0.04 2.88 3.03 3ngbD1 ASN 289 HB3 -0.01 -0.02 -0.47 -0.04 2.79 2.25 3ngbD1 ASN 289 HD21 -0.02 -0.11 0.06 -0.04 7.03 6.92 3ngbD1 ASN 289 HD22 -0.01 0.66 0.21 -0.04 7.74 8.56 3ngbD1 LYS 290 H -0.06 0.02 0.00 -0.55 8.42 7.83 3ngbD1 LYS 290 HA -0.03 0.15 0.72 -0.75 4.32 4.41 3ngbD1 LYS 290 HB2 -0.03 0.07 -0.06 -0.04 1.87 1.80 3ngbD1 LYS 290 HB3 -0.05 -0.06 0.14 -0.04 1.79 1.77 3ngbD1 LYS 290 HG2 -0.02 0.13 -0.18 -0.04 1.46 1.36 3ngbD1 LYS 290 HG3 -0.02 0.01 0.05 -0.04 1.46 1.45 3ngbD1 LYS 290 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 3ngbD1 LYS 290 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 3ngbD1 LYS 290 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 3ngbD1 LYS 290 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 3ngbD1 SER 291 H -0.03 0.12 -0.01 -0.55 8.46 8.00 3ngbD1 SER 291 HA -0.01 0.26 0.34 -0.75 4.49 4.32 3ngbD1 SER 291 HB2 -0.02 -0.07 -0.18 -0.04 3.95 3.64 3ngbD1 SER 291 HB3 -0.03 0.03 -0.07 -0.04 3.93 3.83 3ngbD1 VAL 292 H 0.06 0.40 0.25 -0.55 8.24 8.40 3ngbD1 VAL 292 HA 0.05 0.16 0.93 -0.75 4.13 4.51 3ngbD1 VAL 292 HB 0.35 -0.03 0.10 -0.04 2.12 2.50 3ngbD1 VAL 292 HG13 0.23 -0.01 -0.11 -0.04 0.97 1.04 3ngbD1 VAL 292 HG23 0.14 0.05 -0.12 -0.04 0.95 0.99 3ngbD1 GLU 293 H 0.00 0.13 0.15 -0.55 8.60 8.34 3ngbD1 GLU 293 HA -0.05 0.30 0.64 -0.75 4.29 4.43 3ngbD1 GLU 293 HB2 -0.02 0.00 0.09 -0.04 2.09 2.12 3ngbD1 GLU 293 HB3 -0.03 -0.06 0.16 -0.04 1.99 2.02 3ngbD1 GLU 293 HG2 -0.05 -0.04 -0.18 -0.04 2.34 2.03 3ngbD1 GLU 293 HG3 -0.05 0.13 -0.04 -0.04 2.34 2.34 3ngbD1 ILE 294 H -0.11 0.44 0.31 -0.55 8.25 8.34 3ngbD1 ILE 294 HA -0.14 0.24 0.99 -0.75 4.18 4.52 3ngbD1 ILE 294 HB -0.27 0.03 -0.06 -0.04 1.89 1.55 3ngbD1 ILE 294 HG12 -0.16 -0.03 -0.35 -0.04 1.49 0.91 3ngbD1 ILE 294 HG13 -0.19 0.04 -0.21 -0.04 1.21 0.80 3ngbD1 ILE 294 HG23 -0.22 -0.00 0.04 -0.04 0.93 0.70 3ngbD1 ILE 294 HD13 -0.26 0.00 -0.13 -0.04 0.88 0.46 3ngbD1 ASN 295 H -0.07 0.68 0.19 -0.55 8.53 8.78 3ngbD1 ASN 295 HA -0.08 0.09 0.78 -0.75 4.76 4.80 3ngbD1 ASN 295 HB2 -0.04 -0.04 -0.00 -0.04 2.88 2.76 3ngbD1 ASN 295 HB3 -0.02 0.05 0.25 -0.04 2.79 3.03 3ngbD1 ASN 295 HD21 0.01 0.01 -0.07 -0.04 7.03 6.94 3ngbD1 ASN 295 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 3ngbD1 CYS 296 H -0.10 0.44 0.23 -0.55 8.50 8.51 3ngbD1 CYS 296 HA -0.04 0.23 0.92 -0.75 4.58 4.94 3ngbD1 CYS 296 HB2 -0.10 0.08 0.08 -0.04 2.97 2.99 3ngbD1 CYS 296 HB3 0.06 -0.00 -0.04 -0.04 2.97 2.95 3ngbD1 THR 297 H -0.16 0.42 0.34 -0.55 8.28 8.32 3ngbD1 THR 297 HA -0.05 0.26 0.70 -0.75 4.39 4.55 3ngbD1 THR 297 HB -0.11 0.04 -0.12 -0.04 4.32 4.09 3ngbD1 THR 297 HG23 -0.52 0.00 -0.10 -0.04 1.22 0.57 3ngbD1 ARG 298 H 0.01 0.38 0.06 -0.55 8.46 8.36 3ngbD1 ARG 298 HA -0.03 0.19 0.96 -0.75 4.34 4.70 3ngbD1 ARG 298 HB2 0.12 -0.10 -0.07 -0.04 1.90 1.81 3ngbD1 ARG 298 HB3 0.06 -0.05 0.25 -0.04 1.80 2.02 3ngbD1 ARG 298 HG2 -0.02 0.25 -0.17 -0.04 1.67 1.69 3ngbD1 ARG 298 HG3 -0.09 -0.08 -0.12 -0.04 1.67 1.33 3ngbD1 ARG 298 HD2 0.01 0.18 -0.31 -0.04 3.22 3.06 3ngbD1 ARG 298 HD3 -0.01 0.05 -0.10 -0.04 3.22 3.12 3ngbD1 PRO 299 HA 0.03 -0.13 0.23 -0.51 4.44 4.07 3ngbD1 PRO 299 HB2 0.08 0.13 -0.15 -0.04 2.28 2.31 3ngbD1 PRO 299 HB3 0.09 0.01 0.00 -0.04 2.02 2.08 3ngbD1 PRO 299 HG2 0.31 0.06 -0.02 -0.04 2.03 2.33 3ngbD1 PRO 299 HG3 0.23 -0.04 -0.02 -0.04 2.03 2.16 3ngbD1 PRO 299 HD2 0.07 0.25 0.14 -0.04 3.68 4.10 3ngbD1 PRO 299 HD3 -0.17 0.14 -0.19 -0.04 3.65 3.39 3ngbD1 SER 300 H 0.03 0.00 0.09 -0.55 8.46 8.04 3ngbD1 SER 300 HA 0.02 0.14 0.50 -0.75 4.49 4.40 3ngbD1 SER 300 HB2 0.02 0.01 0.04 -0.04 3.95 3.97 3ngbD1 SER 300 HB3 0.02 -0.15 -0.02 -0.04 3.93 3.74 3ngbD1 ASN 301 H 0.02 0.01 0.11 -0.55 8.53 8.12 3ngbD1 ASN 301 HA 0.02 0.37 0.83 -0.75 4.76 5.23 3ngbD1 ASN 301 HB2 0.02 0.12 -0.02 -0.04 2.88 2.95 3ngbD1 ASN 301 HB3 0.01 -0.07 0.12 -0.04 2.79 2.81 3ngbD1 ASN 301 HD21 0.01 -0.13 0.13 -0.04 7.03 7.00 3ngbD1 ASN 301 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 3ngbD1 GLY 321 HA2 0.03 -0.01 0.23 -0.51 4.01 3.75 3ngbD1 GLY 321 HA3 0.02 -0.09 0.18 -0.51 4.01 3.60 3ngbD1 SER 322 H 0.01 0.03 -0.07 -0.55 8.46 7.89 3ngbD1 SER 322 HA 0.02 0.25 -0.60 -0.75 4.49 3.40 3ngbD1 SER 322 HB2 0.01 -0.13 0.11 -0.04 3.95 3.90 3ngbD1 SER 322 HB3 0.01 -0.00 -0.05 -0.04 3.93 3.85 3ngbD1 GLY 323 H 0.01 0.07 0.06 -0.55 8.43 8.02 3ngbD1 GLY 323 HA2 0.01 0.06 0.45 -0.51 4.01 4.02 3ngbD1 GLY 323 HA3 0.01 -0.02 0.38 -0.51 4.01 3.87 3ngbD1 GLY 324 H 0.01 0.36 0.31 -0.55 8.43 8.57 3ngbD1 GLY 324 HA2 0.01 0.09 0.65 -0.51 4.01 4.25 3ngbD1 GLY 324 HA3 0.02 0.10 0.21 -0.51 4.01 3.83 3ngbD1 ASP 325 H 0.01 0.14 0.15 -0.55 8.40 8.16 3ngbD1 ASP 325 HA 0.00 0.12 0.71 -0.75 4.63 4.71 3ngbD1 ASP 325 HB2 0.00 0.05 0.12 -0.04 2.71 2.84 3ngbD1 ASP 325 HB3 0.01 0.01 0.16 -0.04 2.70 2.83 3ngbD1 ILE 326 H -0.00 0.14 0.22 -0.55 8.25 8.06 3ngbD1 ILE 326 HA 0.00 0.23 0.47 -0.75 4.18 4.13 3ngbD1 ILE 326 HB -0.00 0.09 0.14 -0.04 1.89 2.07 3ngbD1 ILE 326 HG12 -0.00 -0.11 0.15 -0.04 1.49 1.49 3ngbD1 ILE 326 HG13 -0.01 0.05 -0.12 -0.04 1.21 1.08 3ngbD1 ILE 326 HG23 0.00 0.00 0.06 -0.04 0.93 0.95 3ngbD1 ILE 326 HD13 0.00 0.01 0.03 -0.04 0.88 0.89 3ngbD1 ARG 327 H -0.02 -0.08 -0.31 -0.55 8.46 7.50 3ngbD1 ARG 327 HA -0.07 0.28 0.87 -0.75 4.34 4.66 3ngbD1 ARG 327 HB2 -0.03 -0.06 0.04 -0.04 1.90 1.80 3ngbD1 ARG 327 HB3 -0.05 0.04 0.17 -0.04 1.80 1.92 3ngbD1 ARG 327 HG2 -0.04 0.15 0.02 -0.04 1.67 1.77 3ngbD1 ARG 327 HG3 -0.02 -0.14 -0.09 -0.04 1.67 1.38 3ngbD1 ARG 327 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.12 3ngbD1 ARG 327 HD3 -0.03 0.06 0.05 -0.04 3.22 3.26 3ngbD1 LYS 328 H -0.01 0.18 -0.20 -0.55 8.42 7.84 3ngbD1 LYS 328 HA 0.00 0.15 0.84 -0.75 4.32 4.55 3ngbD1 LYS 328 HB2 0.05 0.07 0.09 -0.04 1.87 2.04 3ngbD1 LYS 328 HB3 0.02 -0.10 0.10 -0.04 1.79 1.77 3ngbD1 LYS 328 HG2 0.03 -0.18 0.11 -0.04 1.46 1.38 3ngbD1 LYS 328 HG3 0.02 0.33 0.18 -0.04 1.46 1.96 3ngbD1 LYS 328 HD2 0.07 0.04 -0.03 -0.04 1.69 1.73 3ngbD1 LYS 328 HD3 0.10 0.04 -0.20 -0.04 1.68 1.57 3ngbD1 LYS 328 HE2 0.09 0.04 -0.08 -0.04 2.99 3.00 3ngbD1 LYS 328 HE3 0.05 -0.07 -0.02 -0.04 2.99 2.92 3ngbD1 ALA 329 H 0.04 0.46 0.15 -0.55 8.40 8.50 3ngbD1 ALA 329 HA 0.05 0.22 0.79 -0.75 4.34 4.64 3ngbD1 ALA 329 HB3 0.04 0.00 -0.15 -0.04 1.41 1.26 3ngbD1 TYR 330 H -0.24 0.57 0.37 -0.55 8.29 8.44 3ngbD1 TYR 330 HA 0.08 0.17 0.85 -0.75 4.56 4.91 3ngbD1 TYR 330 HB2 0.03 -0.04 -0.04 -0.04 3.06 2.97 3ngbD1 TYR 330 HB3 0.04 0.09 -0.13 -0.04 2.98 2.93 3ngbD1 TYR 330 HD2 0.03 -0.02 -0.28 -0.04 7.15 6.85 3ngbD1 TYR 330 HE2 0.02 0.01 -0.06 -0.04 6.85 6.77 3ngbD1 CYS 331 H 0.17 0.46 0.27 -0.55 8.50 8.85 3ngbD1 CYS 331 HA 0.04 0.28 0.93 -0.75 4.58 5.08 3ngbD1 CYS 331 HB2 0.06 -0.04 0.09 -0.04 2.97 3.03 3ngbD1 CYS 331 HB3 -0.02 0.00 -0.20 -0.04 2.97 2.71 3ngbD1 GLU 332 H 0.05 0.68 0.20 -0.55 8.60 8.99 3ngbD1 GLU 332 HA 0.03 0.18 0.76 -0.75 4.29 4.51 3ngbD1 GLU 332 HB2 0.05 0.02 0.17 -0.04 2.09 2.28 3ngbD1 GLU 332 HB3 0.03 -0.04 -0.07 -0.04 1.99 1.87 3ngbD1 GLU 332 HG2 0.10 -0.00 -0.13 -0.04 2.34 2.26 3ngbD1 GLU 332 HG3 0.33 0.03 -0.11 -0.04 2.34 2.54 3ngbD1 ILE 333 H -0.07 0.59 0.26 -0.55 8.25 8.48 3ngbD1 ILE 333 HA -0.10 0.26 1.03 -0.75 4.18 4.62 3ngbD1 ILE 333 HB -0.27 0.04 0.07 -0.04 1.89 1.69 3ngbD1 ILE 333 HG12 -0.51 0.00 -0.12 -0.04 1.49 0.82 3ngbD1 ILE 333 HG13 -0.23 0.03 -0.13 -0.04 1.21 0.84 3ngbD1 ILE 333 HG23 -0.33 0.02 -0.18 -0.04 0.93 0.39 3ngbD1 ILE 333 HD13 -0.19 -0.04 -0.36 -0.04 0.88 0.25 3ngbD1 ASN 334 H -0.02 0.26 0.17 -0.55 8.53 8.39 3ngbD1 ASN 334 HA 0.01 0.19 0.68 -0.75 4.76 4.88 3ngbD1 ASN 334 HB2 0.01 0.09 0.20 -0.04 2.88 3.14 3ngbD1 ASN 334 HB3 0.04 -0.03 0.27 -0.04 2.79 3.03 3ngbD1 ASN 334 HD21 0.01 0.03 0.06 -0.04 7.03 7.10 3ngbD1 ASN 334 HD22 0.01 0.07 0.09 -0.04 7.74 7.86 3ngbD1 GLY 335 H 0.02 0.42 0.24 -0.55 8.43 8.57 3ngbD1 GLY 335 HA2 0.11 0.09 0.32 -0.51 4.01 4.01 3ngbD1 GLY 335 HA3 0.05 0.07 0.20 -0.51 4.01 3.81 3ngbD1 THR 336 H 0.03 0.15 -0.03 -0.55 8.28 7.89 3ngbD1 THR 336 HA 0.02 0.12 0.44 -0.75 4.39 4.21 3ngbD1 THR 336 HB 0.02 -0.03 0.13 -0.04 4.32 4.40 3ngbD1 THR 336 HG23 0.01 0.03 -0.08 -0.04 1.22 1.14 3ngbD1 LYS 337 H 0.05 0.07 -0.17 -0.55 8.42 7.81 3ngbD1 LYS 337 HA 0.01 0.10 0.41 -0.75 4.32 4.09 3ngbD1 LYS 337 HB2 0.02 -0.04 0.12 -0.04 1.87 1.93 3ngbD1 LYS 337 HB3 0.06 0.02 0.14 -0.04 1.79 1.98 3ngbD1 LYS 337 HG2 0.04 0.04 -0.06 -0.04 1.46 1.44 3ngbD1 LYS 337 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 3ngbD1 LYS 337 HD2 0.01 -0.02 0.06 -0.04 1.69 1.70 3ngbD1 LYS 337 HD3 0.03 -0.10 0.10 -0.04 1.68 1.66 3ngbD1 LYS 337 HE2 0.02 0.24 0.11 -0.04 2.99 3.32 3ngbD1 LYS 337 HE3 0.00 -0.02 0.03 -0.04 2.99 2.97 3ngbD1 TRP 338 H 0.20 0.54 -0.12 -0.55 7.97 8.04 3ngbD1 TRP 338 HA -0.09 0.07 0.47 -0.75 4.62 4.32 3ngbD1 TRP 338 HB2 -0.11 -0.04 -0.02 -0.04 3.23 3.03 3ngbD1 TRP 338 HB3 -0.10 0.02 0.06 -0.04 3.23 3.18 3ngbD1 TRP 338 HD1 -0.16 -0.02 -0.08 -0.04 7.22 6.91 3ngbD1 TRP 338 HE1 -0.48 0.54 0.08 -0.04 10.20 10.30 3ngbD1 TRP 338 HE3 -0.14 -0.04 -0.03 -0.04 7.59 7.35 3ngbD1 TRP 338 HZ2 -0.83 0.04 -0.11 -0.04 7.44 6.50 3ngbD1 TRP 338 HZ3 -0.15 0.00 -0.06 -0.04 7.13 6.88 3ngbD1 TRP 338 HH2 -0.21 0.00 -0.11 -0.04 7.19 6.82 3ngbD1 ASN 339 H 0.11 0.52 0.07 -0.55 8.53 8.69 3ngbD1 ASN 339 HA -0.32 0.01 0.34 -0.75 4.76 4.03 3ngbD1 ASN 339 HB2 0.01 0.12 0.07 -0.04 2.88 3.04 3ngbD1 ASN 339 HB3 -0.03 0.10 -0.12 -0.04 2.79 2.69 3ngbD1 ASN 339 HD21 0.12 -0.02 -0.06 -0.04 7.03 7.03 3ngbD1 ASN 339 HD22 -0.01 0.00 -0.10 -0.04 7.74 7.59 3ngbD1 LYS 340 H -0.08 0.27 -0.52 -0.55 8.42 7.53 3ngbD1 LYS 340 HA -0.08 0.09 0.55 -0.75 4.32 4.12 3ngbD1 LYS 340 HB2 -0.06 0.11 0.14 -0.04 1.87 2.02 3ngbD1 LYS 340 HB3 -0.06 -0.04 -0.00 -0.04 1.79 1.64 3ngbD1 LYS 340 HG2 -0.03 0.10 0.10 -0.04 1.46 1.60 3ngbD1 LYS 340 HG3 -0.02 -0.07 0.04 -0.04 1.46 1.37 3ngbD1 LYS 340 HD2 -0.04 0.03 0.05 -0.04 1.69 1.69 3ngbD1 LYS 340 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 3ngbD1 LYS 340 HE2 -0.04 0.00 0.02 -0.04 2.99 2.93 3ngbD1 LYS 340 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.93 3ngbD1 VAL 341 H -0.22 0.42 -0.05 -0.55 8.24 7.84 3ngbD1 VAL 341 HA -0.17 0.01 0.51 -0.75 4.13 3.73 3ngbD1 VAL 341 HB -0.42 0.11 0.19 -0.04 2.12 1.95 3ngbD1 VAL 341 HG13 -0.23 -0.02 -0.04 -0.04 0.97 0.64 3ngbD1 VAL 341 HG23 -0.09 0.07 0.10 -0.04 0.95 0.99 3ngbD1 LEU 342 H -0.58 0.53 -0.17 -0.55 8.37 7.60 3ngbD1 LEU 342 HA -0.48 0.02 0.40 -0.75 4.35 3.53 3ngbD1 LEU 342 HB2 -1.38 0.05 -0.02 -0.04 1.64 0.25 3ngbD1 LEU 342 HB3 -0.48 0.07 0.02 -0.04 1.64 1.21 3ngbD1 LEU 342 HG -0.21 -0.02 -0.10 -0.04 1.64 1.27 3ngbD1 LEU 342 HD13 -0.52 -0.02 -0.05 -0.04 0.93 0.31 3ngbD1 LEU 342 HD23 -0.25 0.00 -0.06 -0.04 0.89 0.54 3ngbD1 LYS 343 H -0.19 0.46 -0.25 -0.55 8.42 7.88 3ngbD1 LYS 343 HA -0.03 0.06 0.57 -0.75 4.32 4.16 3ngbD1 LYS 343 HB2 -0.06 0.16 0.24 -0.04 1.87 2.17 3ngbD1 LYS 343 HB3 -0.07 0.03 0.16 -0.04 1.79 1.87 3ngbD1 LYS 343 HG2 -0.02 -0.15 -0.03 -0.04 1.46 1.22 3ngbD1 LYS 343 HG3 -0.01 0.19 0.19 -0.04 1.46 1.78 3ngbD1 LYS 343 HD2 -0.01 0.01 0.08 -0.04 1.69 1.72 3ngbD1 LYS 343 HD3 -0.02 0.05 0.07 -0.04 1.68 1.74 3ngbD1 LYS 343 HE2 -0.02 -0.07 -0.03 -0.04 2.99 2.83 3ngbD1 LYS 343 HE3 -0.02 -0.09 0.01 -0.04 2.99 2.85 3ngbD1 GLN 344 H -0.11 0.37 -0.23 -0.55 8.47 7.96 3ngbD1 GLN 344 HA -0.04 0.05 0.50 -0.75 4.36 4.10 3ngbD1 GLN 344 HB2 -0.10 0.17 0.14 -0.04 2.15 2.32 3ngbD1 GLN 344 HB3 -0.05 -0.07 0.05 -0.04 2.02 1.90 3ngbD1 GLN 344 HG2 -0.05 -0.05 0.05 -0.04 2.40 2.31 3ngbD1 GLN 344 HG3 -0.08 0.30 0.15 -0.04 2.39 2.73 3ngbD1 GLN 344 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.84 3ngbD1 GLN 344 HE22 -0.04 -0.00 -0.01 -0.04 7.69 7.60 3ngbD1 VAL 345 H -0.11 0.32 -0.39 -0.55 8.24 7.51 3ngbD1 VAL 345 HA -0.05 0.02 0.36 -0.75 4.13 3.71 3ngbD1 VAL 345 HB -0.07 0.22 0.11 -0.04 2.12 2.34 3ngbD1 VAL 345 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.73 3ngbD1 VAL 345 HG23 -0.16 0.11 -0.00 -0.04 0.95 0.85 3ngbD1 THR 346 H 0.01 0.46 -0.18 -0.55 8.28 8.01 3ngbD1 THR 346 HA -0.05 0.00 0.40 -0.75 4.39 4.00 3ngbD1 THR 346 HB -0.01 -0.05 0.08 -0.04 4.32 4.30 3ngbD1 THR 346 HG23 0.17 0.06 0.01 -0.04 1.22 1.42 3ngbD1 GLU 347 H -0.01 0.31 -0.52 -0.55 8.60 7.83 3ngbD1 GLU 347 HA 0.01 0.03 0.50 -0.75 4.29 4.07 3ngbD1 GLU 347 HB2 -0.01 0.13 0.17 -0.04 2.09 2.34 3ngbD1 GLU 347 HB3 -0.00 0.05 0.01 -0.04 1.99 2.00 3ngbD1 GLU 347 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 3ngbD1 GLU 347 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 3ngbD1 LYS 348 H 0.00 0.32 -0.25 -0.55 8.42 7.95 3ngbD1 LYS 348 HA 0.07 0.08 0.63 -0.75 4.32 4.34 3ngbD1 LYS 348 HB2 0.00 0.07 0.07 -0.04 1.87 1.97 3ngbD1 LYS 348 HB3 0.05 -0.06 -0.05 -0.04 1.79 1.69 3ngbD1 LYS 348 HG2 0.00 0.08 -0.01 -0.04 1.46 1.49 3ngbD1 LYS 348 HG3 0.01 -0.08 -0.06 -0.04 1.46 1.28 3ngbD1 LYS 348 HD2 0.04 0.04 -0.04 -0.04 1.69 1.68 3ngbD1 LYS 348 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.55 3ngbD1 LYS 348 HE2 0.06 0.27 -0.00 -0.04 2.99 3.27 3ngbD1 LYS 348 HE3 0.14 -0.01 0.03 -0.04 2.99 3.11 3ngbD1 LEU 349 H -0.00 0.27 -0.21 -0.55 8.37 7.88 3ngbD1 LEU 349 HA 0.07 -0.02 0.48 -0.75 4.35 4.12 3ngbD1 LEU 349 HB2 -0.13 0.03 0.15 -0.04 1.64 1.64 3ngbD1 LEU 349 HB3 -0.18 -0.02 -0.09 -0.04 1.64 1.31 3ngbD1 LEU 349 HG -0.71 -0.04 -0.06 -0.04 1.64 0.78 3ngbD1 LEU 349 HD13 -0.13 0.02 -0.13 -0.04 0.93 0.65 3ngbD1 LEU 349 HD23 -0.69 -0.02 -0.17 -0.04 0.89 -0.03 3ngbD1 LYS 350 H 0.06 0.38 -0.25 -0.55 8.42 8.05 3ngbD1 LYS 350 HA 0.15 0.10 0.51 -0.75 4.32 4.33 3ngbD1 LYS 350 HB2 0.04 0.14 0.03 -0.04 1.87 2.04 3ngbD1 LYS 350 HB3 0.05 -0.07 0.15 -0.04 1.79 1.87 3ngbD1 LYS 350 HG2 0.05 0.20 0.03 -0.04 1.46 1.70 3ngbD1 LYS 350 HG3 0.03 0.25 0.14 -0.04 1.46 1.83 3ngbD1 LYS 350 HD2 0.02 -0.04 0.04 -0.04 1.69 1.66 3ngbD1 LYS 350 HD3 0.02 -0.06 0.03 -0.04 1.68 1.64 3ngbD1 LYS 350 HE2 0.01 0.06 0.03 -0.04 2.99 3.05 3ngbD1 LYS 350 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3ngbD1 GLU 351 H 0.04 0.34 -0.00 -0.55 8.60 8.43 3ngbD1 GLU 351 HA -0.04 -0.07 0.34 -0.75 4.29 3.77 3ngbD1 GLU 351 HB2 -0.02 -0.04 -0.12 -0.04 2.09 1.87 3ngbD1 GLU 351 HB3 -0.01 0.51 0.15 -0.04 1.99 2.60 3ngbD1 GLU 351 HG2 -0.32 0.00 -0.19 -0.04 2.34 1.79 3ngbD1 GLU 351 HG3 -0.11 -0.10 0.03 -0.04 2.34 2.11 3ngbD1 HIS 352 H 0.13 0.84 -0.87 -0.55 8.41 7.96 3ngbD1 HIS 352 HA -0.19 0.06 0.70 -0.75 4.63 4.44 3ngbD1 HIS 352 HB2 -0.11 0.26 0.03 -0.04 3.26 3.40 3ngbD1 HIS 352 HB3 -0.55 -0.12 0.01 -0.04 3.20 2.48 3ngbD1 HIS 352 HD2 -0.13 -0.10 0.04 -0.04 6.97 6.74 3ngbD1 HIS 352 HE1 -0.02 -0.04 0.05 -0.04 7.75 7.69 3ngbD1 PHE 353 H 0.18 0.20 -0.29 -0.55 8.34 7.88 3ngbD1 PHE 353 HA 0.06 0.16 0.77 -0.75 4.62 4.85 3ngbD1 PHE 353 HB2 0.10 0.14 0.06 -0.04 3.15 3.41 3ngbD1 PHE 353 HB3 0.07 -0.10 0.09 -0.04 3.06 3.07 3ngbD1 PHE 353 HD2 0.10 0.24 -0.03 -0.04 7.28 7.55 3ngbD1 PHE 353 HE2 0.08 0.04 -0.09 -0.04 7.38 7.36 3ngbD1 PHE 353 HZ 0.11 -0.01 -0.06 -0.04 7.32 7.32 3ngbD1 ASN 354 H 0.03 0.21 -0.37 -0.55 8.53 7.85 3ngbD1 ASN 354 HA 0.02 0.07 0.26 -0.75 4.76 4.36 3ngbD1 ASN 354 HB2 0.07 0.14 -0.08 -0.04 2.88 2.98 3ngbD1 ASN 354 HB3 0.03 -0.19 0.22 -0.04 2.79 2.82 3ngbD1 ASN 354 HD21 0.02 0.02 -0.03 -0.04 7.03 6.99 3ngbD1 ASN 354 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.70 3ngbD1 ASN 355 H 0.03 0.11 0.16 -0.55 8.53 8.28 3ngbD1 ASN 355 HA 0.03 0.15 0.68 -0.75 4.76 4.87 3ngbD1 ASN 355 HB2 0.02 -0.02 0.10 -0.04 2.88 2.93 3ngbD1 ASN 355 HB3 0.02 0.03 0.17 -0.04 2.79 2.97 3ngbD1 ASN 355 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 3ngbD1 ASN 355 HD22 0.01 0.08 0.03 -0.04 7.74 7.82 3ngbD1 LYS 357 H 0.07 0.10 -0.31 -0.55 8.42 7.72 3ngbD1 LYS 357 HA 0.03 0.20 0.49 -0.75 4.32 4.28 3ngbD1 LYS 357 HB2 0.10 0.20 0.02 -0.04 1.87 2.15 3ngbD1 LYS 357 HB3 0.03 -0.19 -0.06 -0.04 1.79 1.53 3ngbD1 LYS 357 HG2 0.03 -0.01 -0.12 -0.04 1.46 1.32 3ngbD1 LYS 357 HG3 0.07 -0.11 0.02 -0.04 1.46 1.40 3ngbD1 LYS 357 HD2 0.15 0.11 -0.07 -0.04 1.69 1.84 3ngbD1 LYS 357 HD3 0.03 -0.07 -0.19 -0.04 1.68 1.40 3ngbD1 LYS 357 HE2 0.06 -0.03 -0.09 -0.04 2.99 2.89 3ngbD1 LYS 357 HE3 0.07 0.00 -0.08 -0.04 2.99 2.94 3ngbD1 THR 358 H 0.01 0.22 0.36 -0.55 8.28 8.31 3ngbD1 THR 358 HA 0.01 0.13 0.63 -0.75 4.39 4.40 3ngbD1 THR 358 HB -0.01 -0.06 0.10 -0.04 4.32 4.32 3ngbD1 THR 358 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.03 3ngbD1 ILE 359 H -0.02 0.17 0.16 -0.55 8.25 8.01 3ngbD1 ILE 359 HA -0.02 0.29 0.83 -0.75 4.18 4.52 3ngbD1 ILE 359 HB -0.09 -0.01 0.16 -0.04 1.89 1.92 3ngbD1 ILE 359 HG12 -0.19 -0.06 -0.11 -0.04 1.49 1.10 3ngbD1 ILE 359 HG13 0.04 0.01 -0.13 -0.04 1.21 1.09 3ngbD1 ILE 359 HG23 -0.47 -0.02 -0.23 -0.04 0.93 0.17 3ngbD1 ILE 359 HD13 0.06 0.00 -0.31 -0.04 0.88 0.58 3ngbD1 ILE 360 H -0.09 0.62 0.31 -0.55 8.25 8.54 3ngbD1 ILE 360 HA -0.06 0.13 0.90 -0.75 4.18 4.41 3ngbD1 ILE 360 HB 0.01 0.02 0.02 -0.04 1.89 1.90 3ngbD1 ILE 360 HG12 -0.05 0.18 -0.08 -0.04 1.49 1.49 3ngbD1 ILE 360 HG13 -0.05 -0.06 -0.10 -0.04 1.21 0.96 3ngbD1 ILE 360 HG23 -0.00 -0.01 -0.24 -0.04 0.93 0.63 3ngbD1 ILE 360 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.68 3ngbD1 PHE 361 H 0.20 0.10 0.14 -0.55 8.34 8.23 3ngbD1 PHE 361 HA 0.07 0.29 1.01 -0.75 4.62 5.23 3ngbD1 PHE 361 HB2 0.17 -0.03 0.02 -0.04 3.15 3.27 3ngbD1 PHE 361 HB3 0.03 0.07 0.03 -0.04 3.06 3.15 3ngbD1 PHE 361 HD2 0.04 0.02 -0.17 -0.04 7.28 7.14 3ngbD1 PHE 361 HE2 -0.01 0.01 -0.16 -0.04 7.38 7.17 3ngbD1 PHE 361 HZ -0.07 -0.01 -0.17 -0.04 7.32 7.03 3ngbD1 GLN 362 H 0.13 0.65 0.44 -0.55 8.47 9.15 3ngbD1 GLN 362 HA 0.08 0.10 0.79 -0.75 4.36 4.58 3ngbD1 GLN 362 HB2 0.01 -0.01 -0.05 -0.04 2.15 2.06 3ngbD1 GLN 362 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 3ngbD1 GLN 362 HG2 0.03 -0.02 -0.62 -0.04 2.40 1.75 3ngbD1 GLN 362 HG3 -0.00 -0.07 -0.12 -0.04 2.39 2.16 3ngbD1 GLN 362 HE21 0.02 -0.05 0.02 -0.04 6.97 6.92 3ngbD1 GLN 362 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 3ngbD1 PRO 363 HA 0.01 0.10 0.51 -0.51 4.44 4.54 3ngbD1 PRO 363 HB2 0.03 0.07 -0.03 -0.04 2.28 2.30 3ngbD1 PRO 363 HB3 0.04 0.01 0.13 -0.04 2.02 2.15 3ngbD1 PRO 363 HG2 0.04 -0.00 0.09 -0.04 2.03 2.11 3ngbD1 PRO 363 HG3 0.06 0.01 0.11 -0.04 2.03 2.17 3ngbD1 PRO 363 HD2 0.04 0.08 0.20 -0.04 3.68 3.96 3ngbD1 PRO 363 HD3 0.07 0.14 0.24 -0.04 3.65 4.06 3ngbD1 PRO 364 HA -0.01 0.01 0.47 -0.51 4.44 4.41 3ngbD1 PRO 364 HB2 0.02 -0.08 0.07 -0.04 2.28 2.25 3ngbD1 PRO 364 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 3ngbD1 PRO 364 HG2 0.04 0.19 0.25 -0.04 2.03 2.46 3ngbD1 PRO 364 HG3 0.00 0.27 0.17 -0.04 2.03 2.44 3ngbD1 PRO 364 HD2 0.03 0.04 0.27 -0.04 3.68 3.98 3ngbD1 PRO 364 HD3 -0.00 0.10 0.29 -0.04 3.65 3.99 3ngbD1 SER 365 H -0.01 0.12 0.15 -0.55 8.46 8.18 3ngbD1 SER 365 HA -0.00 0.12 0.36 -0.75 4.49 4.21 3ngbD1 SER 365 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.90 3ngbD1 SER 365 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 3ngbD1 GLY 366 H 0.00 0.19 -0.25 -0.55 8.43 7.83 3ngbD1 GLY 366 HA2 0.00 0.09 0.25 -0.51 4.01 3.85 3ngbD1 GLY 366 HA3 -0.00 0.04 0.45 -0.51 4.01 3.99 3ngbD1 GLY 367 H 0.00 0.12 0.11 -0.55 8.43 8.12 3ngbD1 GLY 367 HA2 0.00 -0.01 0.32 -0.51 4.01 3.82 3ngbD1 GLY 367 HA3 0.01 0.21 0.85 -0.51 4.01 4.56 3ngbD1 ASP 368 H 0.01 0.11 0.14 -0.55 8.40 8.12 3ngbD1 ASP 368 HA 0.00 0.13 0.43 -0.75 4.63 4.43 3ngbD1 ASP 368 HB2 0.02 0.02 0.11 -0.04 2.71 2.82 3ngbD1 ASP 368 HB3 0.01 -0.10 0.18 -0.04 2.70 2.75 3ngbD1 LEU 369 H -0.01 0.18 0.19 -0.55 8.37 8.18 3ngbD1 LEU 369 HA 0.04 0.16 0.44 -0.75 4.35 4.23 3ngbD1 LEU 369 HB2 -0.08 0.00 0.14 -0.04 1.64 1.66 3ngbD1 LEU 369 HB3 -0.14 0.03 -0.00 -0.04 1.64 1.48 3ngbD1 LEU 369 HG -0.01 0.01 -0.00 -0.04 1.64 1.59 3ngbD1 LEU 369 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 3ngbD1 LEU 369 HD23 -0.29 0.01 -0.02 -0.04 0.89 0.56 3ngbD1 GLU 370 H 0.07 -0.01 -0.20 -0.55 8.60 7.91 3ngbD1 GLU 370 HA 0.07 0.16 0.49 -0.75 4.29 4.25 3ngbD1 GLU 370 HB2 0.00 -0.05 0.00 -0.04 2.09 2.01 3ngbD1 GLU 370 HB3 -0.07 0.06 0.03 -0.04 1.99 1.97 3ngbD1 GLU 370 HG2 -0.23 0.13 0.02 -0.04 2.34 2.22 3ngbD1 GLU 370 HG3 -0.49 0.05 -0.02 -0.04 2.34 1.84 3ngbD1 ILE 371 H 0.06 0.11 -0.56 -0.55 8.25 7.30 3ngbD1 ILE 371 HA 0.05 0.16 0.77 -0.75 4.18 4.40 3ngbD1 ILE 371 HB 0.03 0.03 0.03 -0.04 1.89 1.94 3ngbD1 ILE 371 HG12 0.02 0.01 -0.09 -0.04 1.49 1.40 3ngbD1 ILE 371 HG13 0.03 -0.13 -0.12 -0.04 1.21 0.95 3ngbD1 ILE 371 HG23 0.02 0.02 -0.20 -0.04 0.93 0.73 3ngbD1 ILE 371 HD13 0.02 -0.02 -0.00 -0.04 0.88 0.83 3ngbD1 THR 372 H 0.05 0.41 -0.01 -0.55 8.28 8.18 3ngbD1 THR 372 HA 0.04 0.07 0.35 -0.75 4.39 4.10 3ngbD1 THR 372 HB 0.04 -0.03 0.00 -0.04 4.32 4.30 3ngbD1 THR 372 HG23 0.02 0.02 -0.22 -0.04 1.22 1.00 3ngbD1 MET 373 H 0.13 0.17 -0.56 -0.55 8.47 7.66 3ngbD1 MET 373 HA 0.14 0.12 0.93 -0.75 4.52 4.96 3ngbD1 MET 373 HB2 0.26 0.11 -0.12 -0.04 2.15 2.37 3ngbD1 MET 373 HB3 0.20 0.04 -0.24 -0.04 2.03 1.99 3ngbD1 MET 373 HG2 0.11 0.01 -0.25 -0.04 2.63 2.45 3ngbD1 MET 373 HG3 0.11 -0.08 -0.26 -0.04 2.56 2.29 3ngbD1 MET 373 HE3 0.13 -0.03 -0.42 -0.04 2.10 1.74 3ngbD1 HIS 374 H 0.26 0.66 0.26 -0.55 8.41 9.04 3ngbD1 HIS 374 HA 0.12 0.19 0.62 -0.75 4.63 4.80 3ngbD1 HIS 374 HB2 0.11 -0.02 0.11 -0.04 3.26 3.42 3ngbD1 HIS 374 HB3 0.16 -0.10 0.20 -0.04 3.20 3.42 3ngbD1 HIS 374 HD2 0.23 -0.07 -0.10 -0.04 6.97 6.98 3ngbD1 HIS 374 HE1 -0.08 0.07 -0.07 -0.04 7.75 7.63 3ngbD1 HIS 375 H 0.09 0.30 0.33 -0.55 8.41 8.59 3ngbD1 HIS 375 HA -0.42 0.40 0.96 -0.75 4.63 4.82 3ngbD1 HIS 375 HB2 -0.25 -0.01 0.09 -0.04 3.26 3.05 3ngbD1 HIS 375 HB3 -0.12 0.03 0.23 -0.04 3.20 3.30 3ngbD1 HIS 375 HD2 -0.05 -0.04 -0.14 -0.04 6.97 6.69 3ngbD1 HIS 375 HE1 0.05 -0.03 -0.15 -0.04 7.75 7.57 3ngbD1 PHE 376 H -0.83 0.59 0.40 -0.55 8.34 7.94 3ngbD1 PHE 376 HA -0.38 0.20 0.54 -0.75 4.62 4.22 3ngbD1 PHE 376 HB2 -0.21 0.01 0.13 -0.04 3.15 3.04 3ngbD1 PHE 376 HB3 -0.43 0.07 -0.10 -0.04 3.06 2.56 3ngbD1 PHE 376 HD2 -0.68 0.05 -0.45 -0.04 7.28 6.17 3ngbD1 PHE 376 HE2 -0.30 -0.02 -0.18 -0.04 7.38 6.85 3ngbD1 PHE 376 HZ -0.26 -0.05 -0.15 -0.04 7.32 6.83 3ngbD1 ASN 377 H 0.10 0.26 0.17 -0.55 8.53 8.52 3ngbD1 ASN 377 HA -0.33 0.34 1.13 -0.75 4.76 5.14 3ngbD1 ASN 377 HB2 -0.19 -0.02 -0.12 -0.04 2.88 2.51 3ngbD1 ASN 377 HB3 -0.05 -0.04 0.07 -0.04 2.79 2.73 3ngbD1 ASN 377 HD21 -1.55 0.15 -0.27 -0.04 7.03 5.31 3ngbD1 ASN 377 HD22 -1.35 -0.04 -0.20 -0.04 7.74 6.10 3ngbD1 CYS 378 H -0.16 0.77 0.23 -0.55 8.50 8.80 3ngbD1 CYS 378 HA 0.00 0.15 0.93 -0.75 4.58 4.91 3ngbD1 CYS 378 HB2 -0.11 0.00 -0.19 -0.04 2.97 2.63 3ngbD1 CYS 378 HB3 -0.65 0.02 -0.03 -0.04 2.97 2.28 3ngbD1 ARG 379 H 0.06 0.26 0.17 -0.55 8.46 8.41 3ngbD1 ARG 379 HA 0.06 0.07 0.43 -0.75 4.34 4.14 3ngbD1 ARG 379 HB2 0.02 0.05 -0.34 -0.04 1.90 1.60 3ngbD1 ARG 379 HB3 0.02 0.04 0.28 -0.04 1.80 2.10 3ngbD1 ARG 379 HG2 0.02 0.03 0.05 -0.04 1.67 1.72 3ngbD1 ARG 379 HG3 0.02 -0.03 0.12 -0.04 1.67 1.74 3ngbD1 ARG 379 HD2 0.02 0.00 0.16 -0.04 3.22 3.36 3ngbD1 ARG 379 HD3 -0.01 0.00 -0.07 -0.04 3.22 3.10 3ngbD1 GLY 380 H -0.24 0.04 -0.55 -0.55 8.43 7.13 3ngbD1 GLY 380 HA2 -0.73 -0.06 0.18 -0.51 4.01 2.90 3ngbD1 GLY 380 HA3 -0.23 0.17 0.59 -0.51 4.01 4.03 3ngbD1 GLU 381 H -0.13 0.61 -0.37 -0.55 8.60 8.17 3ngbD1 GLU 381 HA -0.15 0.14 0.63 -0.75 4.29 4.15 3ngbD1 GLU 381 HB2 0.36 0.04 0.05 -0.04 2.09 2.49 3ngbD1 GLU 381 HB3 -0.05 -0.00 -0.02 -0.04 1.99 1.88 3ngbD1 GLU 381 HG2 0.01 0.09 -0.05 -0.04 2.34 2.35 3ngbD1 GLU 381 HG3 0.05 0.01 0.02 -0.04 2.34 2.38 3ngbD1 PHE 382 H 0.12 0.25 0.14 -0.55 8.34 8.30 3ngbD1 PHE 382 HA -0.12 0.15 0.82 -0.75 4.62 4.71 3ngbD1 PHE 382 HB2 0.08 0.16 0.15 -0.04 3.15 3.50 3ngbD1 PHE 382 HB3 0.20 -0.04 -0.06 -0.04 3.06 3.11 3ngbD1 PHE 382 HD2 -0.05 0.03 -0.05 -0.04 7.28 7.17 3ngbD1 PHE 382 HE2 -0.55 -0.01 -0.10 -0.04 7.38 6.68 3ngbD1 PHE 382 HZ -0.33 -0.02 -0.12 -0.04 7.32 6.81 3ngbD1 PHE 383 H -0.24 0.66 0.40 -0.55 8.34 8.60 3ngbD1 PHE 383 HA -0.14 0.19 0.77 -0.75 4.62 4.68 3ngbD1 PHE 383 HB2 -1.81 0.03 0.07 -0.04 3.15 1.39 3ngbD1 PHE 383 HB3 -0.65 -0.05 -0.12 -0.04 3.06 2.20 3ngbD1 PHE 383 HD2 -0.21 0.01 -0.27 -0.04 7.28 6.77 3ngbD1 PHE 383 HE2 -0.08 0.03 -0.19 -0.04 7.38 7.10 3ngbD1 PHE 383 HZ -0.05 0.08 -0.16 -0.04 7.32 7.15 3ngbD1 TYR 384 H 0.15 0.58 0.30 -0.55 8.29 8.77 3ngbD1 TYR 384 HA 0.08 0.22 0.75 -0.75 4.56 4.87 3ngbD1 TYR 384 HB2 0.02 0.03 0.19 -0.04 3.06 3.25 3ngbD1 TYR 384 HB3 0.05 0.00 -0.05 -0.04 2.98 2.94 3ngbD1 TYR 384 HD2 0.03 0.15 -0.18 -0.04 7.15 7.11 3ngbD1 TYR 384 HE2 -0.07 -0.07 -0.24 -0.04 6.85 6.43 3ngbD1 CYS 385 H 0.18 0.68 0.07 -0.55 8.50 8.88 3ngbD1 CYS 385 HA 0.18 0.18 0.83 -0.75 4.58 5.02 3ngbD1 CYS 385 HB2 0.37 0.02 -0.08 -0.04 2.97 3.25 3ngbD1 CYS 385 HB3 0.36 -0.04 -0.01 -0.04 2.97 3.24 3ngbD1 ASN 386 H 0.12 0.58 0.13 -0.55 8.53 8.83 3ngbD1 ASN 386 HA 0.12 0.10 0.70 -0.75 4.76 4.92 3ngbD1 ASN 386 HB2 0.08 0.13 0.19 -0.04 2.88 3.23 3ngbD1 ASN 386 HB3 0.07 -0.00 0.33 -0.04 2.79 3.15 3ngbD1 ASN 386 HD21 0.05 -0.00 0.04 -0.04 7.03 7.07 3ngbD1 ASN 386 HD22 0.05 0.06 0.07 -0.04 7.74 7.88 3ngbD1 THR 387 H 0.12 0.32 0.19 -0.55 8.28 8.36 3ngbD1 THR 387 HA 0.04 0.14 0.64 -0.75 4.39 4.46 3ngbD1 THR 387 HB 0.21 -0.04 0.14 -0.04 4.32 4.59 3ngbD1 THR 387 HG23 0.05 0.03 -0.09 -0.04 1.22 1.16 3ngbD1 THR 388 H 0.08 0.20 -0.43 -0.55 8.28 7.58 3ngbD1 THR 388 HA 0.13 0.18 0.50 -0.75 4.39 4.45 3ngbD1 THR 388 HB 0.06 -0.02 0.11 -0.04 4.32 4.43 3ngbD1 THR 388 HG23 0.07 0.02 -0.14 -0.04 1.22 1.12 3ngbD1 GLN 389 H 0.05 0.18 -0.03 -0.55 8.47 8.12 3ngbD1 GLN 389 HA 0.06 0.13 0.40 -0.75 4.36 4.20 3ngbD1 GLN 389 HB2 0.02 0.02 0.11 -0.04 2.15 2.25 3ngbD1 GLN 389 HB3 0.03 0.02 0.06 -0.04 2.02 2.08 3ngbD1 GLN 389 HG2 0.02 -0.06 0.06 -0.04 2.40 2.38 3ngbD1 GLN 389 HG3 -0.01 0.02 -0.24 -0.04 2.39 2.11 3ngbD1 GLN 389 HE21 0.01 0.02 0.06 -0.04 6.97 7.01 3ngbD1 GLN 389 HE22 0.01 -0.04 0.03 -0.04 7.69 7.66 3ngbD1 LEU 390 H 0.03 0.09 -0.97 -0.55 8.37 6.98 3ngbD1 LEU 390 HA -0.24 0.10 0.56 -0.75 4.35 4.01 3ngbD1 LEU 390 HB2 -0.22 -0.07 -0.05 -0.04 1.64 1.25 3ngbD1 LEU 390 HB3 -0.15 0.20 -0.05 -0.04 1.64 1.60 3ngbD1 LEU 390 HG -0.96 0.03 -0.12 -0.04 1.64 0.55 3ngbD1 LEU 390 HD13 -1.25 -0.00 -0.03 -0.04 0.93 -0.39 3ngbD1 LEU 390 HD23 -0.53 -0.00 -0.08 -0.04 0.89 0.24 3ngbD1 PHE 391 H 0.21 0.35 -0.35 -0.55 8.34 8.00 3ngbD1 PHE 391 HA 0.05 0.16 0.74 -0.75 4.62 4.81 3ngbD1 PHE 391 HB2 0.04 0.09 0.12 -0.04 3.15 3.36 3ngbD1 PHE 391 HB3 -0.04 -0.05 0.04 -0.04 3.06 2.97 3ngbD1 PHE 391 HD2 -0.51 0.13 -0.05 -0.04 7.28 6.81 3ngbD1 PHE 391 HE2 -0.15 -0.03 -0.09 -0.04 7.38 7.07 3ngbD1 PHE 391 HZ 0.04 -0.02 -0.09 -0.04 7.32 7.21 3ngbD1 ASN 392 H 0.12 0.24 -0.36 -0.55 8.53 7.98 3ngbD1 ASN 392 HA 0.13 0.17 0.73 -0.75 4.76 5.03 3ngbD1 ASN 392 HB2 0.08 0.14 -0.01 -0.04 2.88 3.04 3ngbD1 ASN 392 HB3 0.08 -0.04 0.10 -0.04 2.79 2.89 3ngbD1 ASN 392 HD21 0.04 0.02 0.01 -0.04 7.03 7.06 3ngbD1 ASN 392 HD22 0.05 0.10 0.03 -0.04 7.74 7.87 3ngbD1 ASN 393 H 0.13 0.29 0.18 -0.55 8.53 8.58 3ngbD1 ASN 393 HA 0.16 0.11 0.27 -0.75 4.76 4.54 3ngbD1 ASN 393 HB2 0.09 -0.02 0.10 -0.04 2.88 3.01 3ngbD1 ASN 393 HB3 0.09 0.03 0.09 -0.04 2.79 2.96 3ngbD1 ASN 393 HD21 0.16 0.57 0.23 -0.04 7.03 7.95 3ngbD1 ASN 393 HD22 0.12 -0.12 0.17 -0.04 7.74 7.87 3ngbD1 THR 394 H 0.07 0.04 -0.32 -0.55 8.28 7.52 3ngbD1 THR 394 HA 0.04 0.09 0.45 -0.75 4.39 4.22 3ngbD1 THR 394 HB 0.04 -0.04 0.05 -0.04 4.32 4.34 3ngbD1 THR 394 HG23 0.03 0.04 -0.15 -0.04 1.22 1.09 3ngbD1 CYS 395 H 0.05 0.09 -0.14 -0.55 8.50 7.95 3ngbD1 CYS 395 HA 0.03 0.08 0.07 -0.75 4.58 4.00 3ngbD1 CYS 395 HB2 0.05 -0.03 0.06 -0.04 2.97 3.01 3ngbD1 CYS 395 HB3 0.04 0.04 -0.11 -0.04 2.97 2.90 3ngbD1 ILE 396 H 0.05 0.22 -0.46 -0.55 8.25 7.52 3ngbD1 ILE 396 HA -0.01 0.10 0.46 -0.75 4.18 3.97 3ngbD1 ILE 396 HB 0.03 -0.06 -0.05 -0.04 1.89 1.77 3ngbD1 ILE 396 HG12 -0.01 0.01 0.09 -0.04 1.49 1.53 3ngbD1 ILE 396 HG13 0.04 -0.03 -0.24 -0.04 1.21 0.94 3ngbD1 ILE 396 HG23 0.12 -0.00 -0.10 -0.04 0.93 0.91 3ngbD1 ILE 396 HD13 0.07 0.01 -0.12 -0.04 0.88 0.80 3ngbD1 GLY 397 H 0.04 0.22 -0.48 -0.55 8.43 7.66 3ngbD1 GLY 397 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 3ngbD1 GLY 397 HA3 0.02 -0.08 0.41 -0.51 4.01 3.86 3ngbD1 ASN 404 H 0.01 0.03 0.12 -0.55 8.53 8.15 3ngbD1 ASN 404 HA 0.00 0.22 0.53 -0.75 4.76 4.76 3ngbD1 ASN 404 HB2 0.01 -0.04 0.09 -0.04 2.88 2.89 3ngbD1 ASN 404 HB3 0.01 -0.14 0.19 -0.04 2.79 2.80 3ngbD1 ASN 404 HD21 0.01 0.06 0.02 -0.04 7.03 7.08 3ngbD1 ASN 404 HD22 0.01 -0.02 0.08 -0.04 7.74 7.77 3ngbD1 GLU 405 H 0.00 0.15 0.18 -0.55 8.60 8.39 3ngbD1 GLU 405 HA 0.00 0.21 0.50 -0.75 4.29 4.25 3ngbD1 GLU 405 HB2 0.00 -0.05 0.13 -0.04 2.09 2.12 3ngbD1 GLU 405 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 3ngbD1 GLU 405 HG2 -0.00 0.02 0.04 -0.04 2.34 2.36 3ngbD1 GLU 405 HG3 -0.00 0.09 0.03 -0.04 2.34 2.42 3ngbD1 THR 406 H 0.00 0.08 -0.03 -0.55 8.28 7.79 3ngbD1 THR 406 HA 0.01 0.11 0.37 -0.75 4.39 4.13 3ngbD1 THR 406 HB 0.00 0.01 0.09 -0.04 4.32 4.38 3ngbD1 THR 406 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 3ngbD1 MET 407 H 0.01 0.08 -0.84 -0.55 8.47 7.16 3ngbD1 MET 407 HA 0.01 0.14 0.60 -0.75 4.52 4.52 3ngbD1 MET 407 HB2 0.02 0.25 -0.02 -0.04 2.15 2.35 3ngbD1 MET 407 HB3 0.02 -0.02 -0.04 -0.04 2.03 1.96 3ngbD1 MET 407 HG2 0.01 0.03 -0.10 -0.04 2.63 2.53 3ngbD1 MET 407 HG3 0.01 -0.17 -0.09 -0.04 2.56 2.27 3ngbD1 MET 407 HE3 0.02 0.02 0.05 -0.04 2.10 2.16 3ngbD1 LYS 408 H 0.01 0.30 -0.13 -0.55 8.42 8.04 3ngbD1 LYS 408 HA 0.02 0.00 0.45 -0.75 4.32 4.04 3ngbD1 LYS 408 HB2 0.01 -0.14 0.18 -0.04 1.87 1.88 3ngbD1 LYS 408 HB3 0.01 0.38 0.12 -0.04 1.79 2.25 3ngbD1 LYS 408 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 3ngbD1 LYS 408 HG3 0.00 0.25 0.24 -0.04 1.46 1.91 3ngbD1 LYS 408 HD2 0.01 -0.05 -0.55 -0.04 1.69 1.06 3ngbD1 LYS 408 HD3 0.00 -0.07 -0.01 -0.04 1.68 1.55 3ngbD1 LYS 408 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3ngbD1 LYS 408 HE3 0.00 0.14 -0.04 -0.04 2.99 3.05 3ngbD1 GLY 409 H 0.01 0.16 -1.17 -0.55 8.43 6.89 3ngbD1 GLY 409 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 3ngbD1 GLY 409 HA3 0.01 0.06 0.24 -0.51 4.01 3.81 3ngbD1 CYS 410 H 0.02 0.24 -1.15 -0.55 8.50 7.06 3ngbD1 CYS 410 HA 0.01 0.18 0.79 -0.75 4.58 4.81 3ngbD1 CYS 410 HB2 0.02 -0.02 0.16 -0.04 2.97 3.09 3ngbD1 CYS 410 HB3 0.02 0.03 -0.11 -0.04 2.97 2.86 3ngbD1 ASN 411 H 0.01 0.21 -0.05 -0.55 8.53 8.16 3ngbD1 ASN 411 HA 0.03 0.07 0.35 -0.75 4.76 4.45 3ngbD1 ASN 411 HB2 0.02 -0.34 0.12 -0.04 2.88 2.65 3ngbD1 ASN 411 HB3 0.02 0.18 0.06 -0.04 2.79 3.02 3ngbD1 ASN 411 HD21 0.01 0.01 0.01 -0.04 7.03 7.01 3ngbD1 ASN 411 HD22 0.01 0.02 0.05 -0.04 7.74 7.78 3ngbD1 GLY 412 H 0.02 0.01 0.14 -0.55 8.43 8.06 3ngbD1 GLY 412 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 3ngbD1 GLY 412 HA3 0.01 0.23 0.77 -0.51 4.01 4.51 3ngbD1 THR 413 H 0.00 0.36 0.12 -0.55 8.28 8.21 3ngbD1 THR 413 HA -0.00 0.09 1.01 -0.75 4.39 4.73 3ngbD1 THR 413 HB -0.01 0.03 0.12 -0.04 4.32 4.42 3ngbD1 THR 413 HG23 -0.00 -0.00 -0.22 -0.04 1.22 0.95 3ngbD1 ILE 414 H -0.02 0.40 0.23 -0.55 8.25 8.30 3ngbD1 ILE 414 HA -0.02 0.15 0.85 -0.75 4.18 4.41 3ngbD1 ILE 414 HB -0.04 0.04 -0.05 -0.04 1.89 1.80 3ngbD1 ILE 414 HG12 -0.05 0.07 0.19 -0.04 1.49 1.66 3ngbD1 ILE 414 HG13 -0.13 -0.08 0.15 -0.04 1.21 1.11 3ngbD1 ILE 414 HG23 0.00 0.00 -0.02 -0.04 0.93 0.88 3ngbD1 ILE 414 HD13 -0.09 0.02 -0.02 -0.04 0.88 0.75 3ngbD1 THR 415 H -0.02 0.21 0.19 -0.55 8.28 8.11 3ngbD1 THR 415 HA 0.02 0.26 0.84 -0.75 4.39 4.76 3ngbD1 THR 415 HB 0.01 0.02 -0.11 -0.04 4.32 4.20 3ngbD1 THR 415 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.02 3ngbD1 LEU 416 H 0.04 0.60 0.32 -0.55 8.37 8.79 3ngbD1 LEU 416 HA 0.03 0.16 0.78 -0.75 4.35 4.57 3ngbD1 LEU 416 HB2 0.06 -0.15 0.06 -0.04 1.64 1.57 3ngbD1 LEU 416 HB3 0.04 0.29 0.04 -0.04 1.64 1.97 3ngbD1 LEU 416 HG -0.07 0.18 0.03 -0.04 1.64 1.74 3ngbD1 LEU 416 HD13 -0.13 -0.02 -0.14 -0.04 0.93 0.60 3ngbD1 LEU 416 HD23 -0.07 -0.01 -0.25 -0.04 0.89 0.51 3ngbD1 PRO 417 HA 0.11 0.17 0.70 -0.51 4.44 4.90 3ngbD1 PRO 417 HB2 0.06 -0.04 0.27 -0.04 2.28 2.53 3ngbD1 PRO 417 HB3 0.05 0.07 0.17 -0.04 2.02 2.27 3ngbD1 PRO 417 HG2 0.04 -0.01 0.18 -0.04 2.03 2.20 3ngbD1 PRO 417 HG3 0.04 0.08 0.15 -0.04 2.03 2.25 3ngbD1 PRO 417 HD2 0.06 0.10 0.36 -0.04 3.68 4.15 3ngbD1 PRO 417 HD3 0.04 0.24 0.41 -0.04 3.65 4.30 3ngbD1 CYS 418 H 0.14 0.51 0.37 -0.55 8.50 8.97 3ngbD1 CYS 418 HA 0.13 0.23 1.00 -0.75 4.58 5.19 3ngbD1 CYS 418 HB2 0.18 -0.03 -0.36 -0.04 2.97 2.71 3ngbD1 CYS 418 HB3 0.17 -0.02 -0.13 -0.04 2.97 2.95 3ngbD1 LYS 419 H 0.06 0.29 0.22 -0.55 8.42 8.43 3ngbD1 LYS 419 HA -0.06 0.24 0.65 -0.75 4.32 4.39 3ngbD1 LYS 419 HB2 -0.03 0.01 0.04 -0.04 1.87 1.85 3ngbD1 LYS 419 HB3 0.01 0.08 -0.05 -0.04 1.79 1.78 3ngbD1 LYS 419 HG2 0.05 0.11 0.03 -0.04 1.46 1.62 3ngbD1 LYS 419 HG3 0.00 -0.07 -0.10 -0.04 1.46 1.25 3ngbD1 LYS 419 HD2 -0.05 -0.01 -0.08 -0.04 1.69 1.51 3ngbD1 LYS 419 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 3ngbD1 LYS 419 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 3ngbD1 LYS 419 HE3 -0.16 -0.05 -0.05 -0.04 2.99 2.69 3ngbD1 ILE 420 H -0.16 0.71 0.27 -0.55 8.25 8.51 3ngbD1 ILE 420 HA -0.25 0.29 0.93 -0.75 4.18 4.40 3ngbD1 ILE 420 HB -0.19 -0.03 0.26 -0.04 1.89 1.89 3ngbD1 ILE 420 HG12 -1.49 -0.04 -0.21 -0.04 1.49 -0.28 3ngbD1 ILE 420 HG13 -0.55 -0.01 -0.13 -0.04 1.21 0.47 3ngbD1 ILE 420 HG23 -0.15 0.00 -0.10 -0.04 0.93 0.64 3ngbD1 ILE 420 HD13 -0.29 0.03 -0.04 -0.04 0.88 0.54 3ngbD1 LYS 421 H 0.17 0.32 0.22 -0.55 8.42 8.58 3ngbD1 LYS 421 HA -0.03 0.08 0.66 -0.75 4.32 4.28 3ngbD1 LYS 421 HB2 0.04 0.03 -0.01 -0.04 1.87 1.89 3ngbD1 LYS 421 HB3 -0.13 -0.10 0.02 -0.04 1.79 1.55 3ngbD1 LYS 421 HG2 -0.17 -0.01 -0.05 -0.04 1.46 1.19 3ngbD1 LYS 421 HG3 -0.22 0.07 -0.07 -0.04 1.46 1.20 3ngbD1 LYS 421 HD2 -0.49 -0.01 -0.03 -0.04 1.69 1.13 3ngbD1 LYS 421 HD3 -1.48 -0.02 -0.05 -0.04 1.68 0.09 3ngbD1 LYS 421 HE2 -0.26 0.06 0.05 -0.04 2.99 2.80 3ngbD1 LYS 421 HE3 -0.21 -0.04 0.04 -0.04 2.99 2.74 3ngbD1 GLN 422 H -0.00 0.00 0.21 -0.55 8.47 8.13 3ngbD1 GLN 422 HA 0.13 0.23 0.85 -0.75 4.36 4.81 3ngbD1 GLN 422 HB2 0.03 -0.06 0.05 -0.04 2.15 2.13 3ngbD1 GLN 422 HB3 0.09 0.33 0.14 -0.04 2.02 2.53 3ngbD1 GLN 422 HG2 0.05 0.12 -0.27 -0.04 2.40 2.26 3ngbD1 GLN 422 HG3 0.02 -0.07 -0.13 -0.04 2.39 2.17 3ngbD1 GLN 422 HE21 0.01 -0.05 0.03 -0.04 6.97 6.92 3ngbD1 GLN 422 HE22 0.02 0.00 0.02 -0.04 7.69 7.69 3ngbD1 ILE 423 H -0.02 -0.05 0.12 -0.55 8.25 7.75 3ngbD1 ILE 423 HA -0.01 0.39 1.10 -0.75 4.18 4.90 3ngbD1 ILE 423 HB -0.06 -0.06 0.23 -0.04 1.89 1.96 3ngbD1 ILE 423 HG12 -0.02 0.09 -0.04 -0.04 1.49 1.48 3ngbD1 ILE 423 HG13 -0.02 -0.11 -0.06 -0.04 1.21 0.98 3ngbD1 ILE 423 HG23 -0.04 0.00 -0.08 -0.04 0.93 0.77 3ngbD1 ILE 423 HD13 -0.03 0.00 0.00 -0.04 0.88 0.81 3ngbD1 ILE 424 H -0.01 0.59 0.19 -0.55 8.25 8.48 3ngbD1 ILE 424 HA -0.02 0.16 0.89 -0.75 4.18 4.45 3ngbD1 ILE 424 HB -0.02 -0.00 -0.07 -0.04 1.89 1.75 3ngbD1 ILE 424 HG12 0.00 0.11 -0.08 -0.04 1.49 1.48 3ngbD1 ILE 424 HG13 -0.00 -0.09 -0.48 -0.04 1.21 0.60 3ngbD1 ILE 424 HG23 -0.20 0.01 -0.35 -0.04 0.93 0.35 3ngbD1 ILE 424 HD13 -0.70 0.01 -0.20 -0.04 0.88 -0.05 3ngbD1 ASN 425 H 0.01 0.12 0.11 -0.55 8.53 8.22 3ngbD1 ASN 425 HA 0.01 0.20 1.00 -0.75 4.76 5.22 3ngbD1 ASN 425 HB2 0.02 -0.10 0.18 -0.04 2.88 2.93 3ngbD1 ASN 425 HB3 0.02 0.14 0.04 -0.04 2.79 2.95 3ngbD1 ASN 425 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 3ngbD1 ASN 425 HD22 -0.01 -0.14 0.08 -0.04 7.74 7.64 3ngbD1 MET 426 H 0.02 0.39 0.14 -0.55 8.47 8.47 3ngbD1 MET 426 HA 0.10 -0.05 0.27 -0.75 4.52 4.08 3ngbD1 MET 426 HB2 -0.03 0.13 -0.18 -0.04 2.15 2.03 3ngbD1 MET 426 HB3 -0.09 -0.15 -0.11 -0.04 2.03 1.64 3ngbD1 MET 426 HG2 0.08 -0.01 -0.14 -0.04 2.63 2.51 3ngbD1 MET 426 HG3 0.02 -0.00 -0.23 -0.04 2.56 2.30 3ngbD1 MET 426 HE3 -0.02 0.03 -0.38 -0.04 2.10 1.68 3ngbD1 TRP 427 H 0.02 0.05 0.16 -0.55 7.97 7.66 3ngbD1 TRP 427 HA -0.01 0.21 0.71 -0.75 4.62 4.77 3ngbD1 TRP 427 HB2 -0.06 -0.03 0.06 -0.04 3.23 3.15 3ngbD1 TRP 427 HB3 -0.03 0.05 0.06 -0.04 3.23 3.27 3ngbD1 TRP 427 HD1 -0.05 0.03 0.00 -0.04 7.22 7.17 3ngbD1 TRP 427 HE1 -2.22 0.03 -0.04 -0.04 10.20 7.93 3ngbD1 TRP 427 HE3 -0.07 -0.01 -0.27 -0.04 7.59 7.20 3ngbD1 TRP 427 HZ2 -1.55 0.06 -0.11 -0.04 7.44 5.81 3ngbD1 TRP 427 HZ3 0.03 -0.03 -0.09 -0.04 7.13 7.01 3ngbD1 TRP 427 HH2 -0.11 -0.02 -0.25 -0.04 7.19 6.77 3ngbD1 GLN 428 H -1.05 -0.01 -0.02 -0.55 8.47 6.85 3ngbD1 GLN 428 HA -0.98 0.02 0.35 -0.75 4.36 2.99 3ngbD1 GLN 428 HB2 -0.37 -0.01 -0.04 -0.04 2.15 1.69 3ngbD1 GLN 428 HB3 -0.42 0.04 -0.02 -0.04 2.02 1.58 3ngbD1 GLN 428 HG2 -0.45 0.11 0.01 -0.04 2.40 2.03 3ngbD1 GLN 428 HG3 -2.02 -0.04 0.03 -0.04 2.39 0.32 3ngbD1 GLN 428 HE21 0.10 0.03 -0.10 -0.04 6.97 6.96 3ngbD1 GLN 428 HE22 -0.03 0.09 -0.12 -0.04 7.69 7.59 3ngbD1 GLY 429 H -0.16 0.08 -0.47 -0.55 8.43 7.32 3ngbD1 GLY 429 HA2 -0.03 0.14 0.48 -0.51 4.01 4.09 3ngbD1 GLY 429 HA3 -0.06 -0.02 0.23 -0.51 4.01 3.66 3ngbD1 THR 430 H -0.02 0.10 0.10 -0.55 8.28 7.92 3ngbD1 THR 430 HA -0.00 0.19 0.78 -0.75 4.39 4.61 3ngbD1 THR 430 HB -0.01 -0.02 0.09 -0.04 4.32 4.35 3ngbD1 THR 430 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.14 3ngbD1 GLY 431 H -0.00 0.12 0.20 -0.55 8.43 8.20 3ngbD1 GLY 431 HA2 -0.01 -0.02 0.48 -0.51 4.01 3.94 3ngbD1 GLY 431 HA3 -0.02 0.23 0.90 -0.51 4.01 4.62 3ngbD1 GLN 432 H -0.02 0.57 0.39 -0.55 8.47 8.86 3ngbD1 GLN 432 HA -0.01 0.19 1.16 -0.75 4.36 4.93 3ngbD1 GLN 432 HB2 -0.03 -0.04 0.12 -0.04 2.15 2.16 3ngbD1 GLN 432 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 3ngbD1 GLN 432 HG2 -0.02 0.01 -0.07 -0.04 2.40 2.29 3ngbD1 GLN 432 HG3 -0.02 -0.08 -0.07 -0.04 2.39 2.18 3ngbD1 GLN 432 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.87 3ngbD1 GLN 432 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.56 3ngbD1 ALA 433 H -0.02 0.60 0.38 -0.55 8.40 8.81 3ngbD1 ALA 433 HA -0.11 0.27 1.07 -0.75 4.34 4.82 3ngbD1 ALA 433 HB3 -0.09 -0.00 -0.05 -0.04 1.41 1.23 3ngbD1 MET 434 H -0.24 0.55 0.37 -0.55 8.47 8.60 3ngbD1 MET 434 HA -0.04 0.46 1.25 -0.75 4.52 5.44 3ngbD1 MET 434 HB2 -0.07 -0.05 -0.02 -0.04 2.15 1.97 3ngbD1 MET 434 HB3 -0.10 -0.12 0.16 -0.04 2.03 1.92 3ngbD1 MET 434 HG2 -0.02 0.11 -0.12 -0.04 2.63 2.56 3ngbD1 MET 434 HG3 -0.02 0.00 0.02 -0.04 2.56 2.53 3ngbD1 MET 434 HE3 -0.04 -0.02 -0.09 -0.04 2.10 1.92 3ngbD1 TYR 435 H 0.15 0.53 0.37 -0.55 8.29 8.79 3ngbD1 TYR 435 HA 0.03 0.07 1.03 -0.75 4.56 4.93 3ngbD1 TYR 435 HB2 0.10 0.02 0.08 -0.04 3.06 3.22 3ngbD1 TYR 435 HB3 0.10 0.08 0.10 -0.04 2.98 3.22 3ngbD1 TYR 435 HD2 -0.01 0.09 -0.14 -0.04 7.15 7.05 3ngbD1 TYR 435 HE2 -0.08 -0.06 -0.29 -0.04 6.85 6.39 3ngbD1 ALA 436 H 0.16 0.15 0.17 -0.55 8.40 8.33 3ngbD1 ALA 436 HA 0.05 0.04 0.54 -0.75 4.34 4.22 3ngbD1 ALA 436 HB3 0.05 0.01 0.14 -0.04 1.41 1.57 3ngbD1 PRO 437 HA 0.03 0.05 0.38 -0.51 4.44 4.39 3ngbD1 PRO 437 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 3ngbD1 PRO 437 HB3 0.01 -0.01 0.11 -0.04 2.02 2.10 3ngbD1 PRO 437 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 3ngbD1 PRO 437 HG3 0.01 0.01 0.12 -0.04 2.03 2.13 3ngbD1 PRO 437 HD2 0.03 0.07 0.22 -0.04 3.68 3.95 3ngbD1 PRO 437 HD3 0.03 0.12 0.25 -0.04 3.65 4.01 3ngbD1 PRO 438 HA 0.00 0.00 0.38 -0.51 4.44 4.31 3ngbD1 PRO 438 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 3ngbD1 PRO 438 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 3ngbD1 PRO 438 HG2 -0.05 0.14 0.05 -0.04 2.03 2.13 3ngbD1 PRO 438 HG3 -0.05 0.01 0.08 -0.04 2.03 2.03 3ngbD1 PRO 438 HD2 -0.01 0.01 0.14 -0.04 3.68 3.79 3ngbD1 PRO 438 HD3 0.00 0.10 0.17 -0.04 3.65 3.88 3ngbD1 ILE 439 H 0.01 0.08 0.17 -0.55 8.25 7.96 3ngbD1 ILE 439 HA 0.01 0.02 0.63 -0.75 4.18 4.09 3ngbD1 ILE 439 HB 0.02 0.06 0.06 -0.04 1.89 1.98 3ngbD1 ILE 439 HG12 0.02 -0.07 0.17 -0.04 1.49 1.57 3ngbD1 ILE 439 HG13 0.02 0.08 -0.02 -0.04 1.21 1.25 3ngbD1 ILE 439 HG23 0.02 -0.01 0.08 -0.04 0.93 0.98 3ngbD1 ILE 439 HD13 0.02 -0.01 0.05 -0.04 0.88 0.90 3ngbD1 ASP 440 H 0.01 0.02 0.18 -0.55 8.40 8.07 3ngbD1 ASP 440 HA 0.01 0.12 0.49 -0.75 4.63 4.49 3ngbD1 ASP 440 HB2 0.01 -0.07 0.11 -0.04 2.71 2.72 3ngbD1 ASP 440 HB3 0.01 0.02 0.15 -0.04 2.70 2.83 3ngbD1 GLY 441 H 0.01 -0.02 0.17 -0.55 8.43 8.05 3ngbD1 GLY 441 HA2 0.02 -0.07 0.38 -0.51 4.01 3.82 3ngbD1 GLY 441 HA3 0.02 0.19 0.71 -0.51 4.01 4.41 3ngbD1 LYS 442 H 0.02 0.05 0.12 -0.55 8.42 8.05 3ngbD1 LYS 442 HA 0.02 0.15 0.34 -0.75 4.32 4.08 3ngbD1 LYS 442 HB2 0.02 -0.04 0.11 -0.04 1.87 1.91 3ngbD1 LYS 442 HB3 0.01 -0.01 0.16 -0.04 1.79 1.91 3ngbD1 LYS 442 HG2 0.00 -0.03 -0.36 -0.04 1.46 1.04 3ngbD1 LYS 442 HG3 0.01 -0.01 -0.18 -0.04 1.46 1.24 3ngbD1 LYS 442 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 3ngbD1 LYS 442 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 3ngbD1 LYS 442 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.83 3ngbD1 LYS 442 HE3 0.00 0.01 -0.10 -0.04 2.99 2.86 3ngbD1 ILE 443 H 0.03 0.47 0.15 -0.55 8.25 8.35 3ngbD1 ILE 443 HA 0.04 0.16 0.87 -0.75 4.18 4.49 3ngbD1 ILE 443 HB 0.13 -0.04 0.23 -0.04 1.89 2.17 3ngbD1 ILE 443 HG12 0.04 -0.03 -0.13 -0.04 1.49 1.33 3ngbD1 ILE 443 HG13 0.04 0.31 -0.05 -0.04 1.21 1.46 3ngbD1 ILE 443 HG23 0.18 -0.03 -0.13 -0.04 0.93 0.90 3ngbD1 ILE 443 HD13 0.04 0.04 0.05 -0.04 0.88 0.96 3ngbD1 ASN 444 H 0.00 0.29 0.04 -0.55 8.53 8.32 3ngbD1 ASN 444 HA -0.04 0.24 1.03 -0.75 4.76 5.23 3ngbD1 ASN 444 HB2 -0.03 -0.07 -0.16 -0.04 2.88 2.59 3ngbD1 ASN 444 HB3 -0.02 -0.01 -0.01 -0.04 2.79 2.71 3ngbD1 ASN 444 HD21 -0.04 -0.09 -0.14 -0.04 7.03 6.72 3ngbD1 ASN 444 HD22 -0.03 -0.02 -0.36 -0.04 7.74 7.28 3ngbD1 CYS 445 H -0.10 0.61 0.15 -0.55 8.50 8.61 3ngbD1 CYS 445 HA -0.06 0.02 0.42 -0.75 4.58 4.20 3ngbD1 CYS 445 HB2 -0.08 0.03 0.05 -0.04 2.97 2.93 3ngbD1 CYS 445 HB3 -0.07 0.12 0.01 -0.04 2.97 2.99 3ngbD1 VAL 446 H -0.07 0.15 0.14 -0.55 8.24 7.91 3ngbD1 VAL 446 HA -0.11 0.27 1.08 -0.75 4.13 4.61 3ngbD1 VAL 446 HB -0.06 -0.03 -0.01 -0.04 2.12 1.99 3ngbD1 VAL 446 HG13 -0.04 0.00 0.02 -0.04 0.97 0.91 3ngbD1 VAL 446 HG23 -0.05 0.01 -0.20 -0.04 0.95 0.67 3ngbD1 SER 447 H -0.13 0.48 0.34 -0.55 8.46 8.60 3ngbD1 SER 447 HA -0.09 0.24 0.93 -0.75 4.49 4.82 3ngbD1 SER 447 HB2 -0.19 -0.00 -0.01 -0.04 3.95 3.70 3ngbD1 SER 447 HB3 -0.13 -0.12 0.09 -0.04 3.93 3.73 3ngbD1 ASN 448 H -0.07 0.10 0.19 -0.55 8.53 8.20 3ngbD1 ASN 448 HA -0.05 0.23 0.91 -0.75 4.76 5.10 3ngbD1 ASN 448 HB2 -0.03 -0.04 0.18 -0.04 2.88 2.94 3ngbD1 ASN 448 HB3 -0.03 0.07 -0.09 -0.04 2.79 2.70 3ngbD1 ASN 448 HD21 -0.02 0.02 -0.08 -0.04 7.03 6.90 3ngbD1 ASN 448 HD22 -0.02 0.06 -0.05 -0.04 7.74 7.69 3ngbD1 ILE 449 H -0.04 0.70 0.22 -0.55 8.25 8.57 3ngbD1 ILE 449 HA -0.04 0.15 0.59 -0.75 4.18 4.12 3ngbD1 ILE 449 HB 0.11 -0.07 0.27 -0.04 1.89 2.17 3ngbD1 ILE 449 HG12 -0.19 -0.02 -0.06 -0.04 1.49 1.18 3ngbD1 ILE 449 HG13 -0.14 0.06 0.07 -0.04 1.21 1.17 3ngbD1 ILE 449 HG23 0.14 -0.00 -0.10 -0.04 0.93 0.93 3ngbD1 ILE 449 HD13 -0.46 -0.01 -0.10 -0.04 0.88 0.27 3ngbD1 THR 450 H -0.02 0.66 0.43 -0.55 8.28 8.80 3ngbD1 THR 450 HA -0.07 0.11 0.74 -0.75 4.39 4.41 3ngbD1 THR 450 HB -0.13 0.08 -0.27 -0.04 4.32 3.97 3ngbD1 THR 450 HG23 -0.03 0.16 -0.26 -0.04 1.22 1.05 3ngbD1 GLY 451 H 0.00 0.18 0.20 -0.55 8.43 8.27 3ngbD1 GLY 451 HA2 -0.02 0.17 0.74 -0.51 4.01 4.38 3ngbD1 GLY 451 HA3 0.01 0.08 0.34 -0.51 4.01 3.94 3ngbD1 ILE 452 H 0.05 0.65 0.34 -0.55 8.25 8.74 3ngbD1 ILE 452 HA 0.11 0.26 1.08 -0.75 4.18 4.86 3ngbD1 ILE 452 HB 0.10 -0.07 0.03 -0.04 1.89 1.91 3ngbD1 ILE 452 HG12 0.24 0.05 -0.19 -0.04 1.49 1.54 3ngbD1 ILE 452 HG13 0.09 -0.09 -0.34 -0.04 1.21 0.83 3ngbD1 ILE 452 HG23 0.23 0.02 -0.13 -0.04 0.93 1.00 3ngbD1 ILE 452 HD13 0.09 0.00 -0.13 -0.04 0.88 0.80 3ngbD1 LEU 453 H 0.08 0.77 0.32 -0.55 8.37 8.99 3ngbD1 LEU 453 HA 0.07 0.33 1.11 -0.75 4.35 5.11 3ngbD1 LEU 453 HB2 0.04 0.01 0.06 -0.04 1.64 1.71 3ngbD1 LEU 453 HB3 0.04 -0.10 -0.15 -0.04 1.64 1.39 3ngbD1 LEU 453 HG 0.03 0.04 -0.32 -0.04 1.64 1.35 3ngbD1 LEU 453 HD13 -0.03 -0.05 -0.09 -0.04 0.93 0.73 3ngbD1 LEU 453 HD23 0.05 0.02 -0.14 -0.04 0.89 0.78 3ngbD1 LEU 454 H 0.08 0.76 0.42 -0.55 8.37 9.08 3ngbD1 LEU 454 HA 0.07 0.29 1.09 -0.75 4.35 5.05 3ngbD1 LEU 454 HB2 0.14 -0.00 -0.00 -0.04 1.64 1.74 3ngbD1 LEU 454 HB3 0.27 -0.00 -0.07 -0.04 1.64 1.80 3ngbD1 LEU 454 HG 0.12 -0.07 -0.52 -0.04 1.64 1.13 3ngbD1 LEU 454 HD13 0.09 0.00 -0.18 -0.04 0.93 0.80 3ngbD1 LEU 454 HD23 0.16 0.02 -0.28 -0.04 0.89 0.74 3ngbD1 THR 455 H 0.07 0.61 0.36 -0.55 8.28 8.77 3ngbD1 THR 455 HA 0.01 0.17 0.89 -0.75 4.39 4.71 3ngbD1 THR 455 HB -0.01 0.03 0.09 -0.04 4.32 4.38 3ngbD1 THR 455 HG23 -0.05 0.04 -0.13 -0.04 1.22 1.05 3ngbD1 ARG 456 H -0.08 0.23 0.16 -0.55 8.46 8.22 3ngbD1 ARG 456 HA -0.51 0.23 0.86 -0.75 4.34 4.17 3ngbD1 ARG 456 HB2 -0.40 -0.03 0.01 -0.04 1.90 1.43 3ngbD1 ARG 456 HB3 -0.22 -0.02 0.05 -0.04 1.80 1.57 3ngbD1 ARG 456 HG2 -0.43 0.18 -0.12 -0.04 1.67 1.25 3ngbD1 ARG 456 HG3 -1.13 0.02 0.05 -0.04 1.67 0.57 3ngbD1 ARG 456 HD2 -0.63 -0.05 -0.05 -0.04 3.22 2.45 3ngbD1 ARG 456 HD3 -0.96 -0.02 -0.07 -0.04 3.22 2.13 3ngbD1 ASP 457 H -0.38 0.52 0.33 -0.55 8.40 8.33 3ngbD1 ASP 457 HA -0.13 0.07 0.69 -0.75 4.63 4.51 3ngbD1 ASP 457 HB2 -0.20 -0.03 0.19 -0.04 2.71 2.63 3ngbD1 ASP 457 HB3 -0.12 -0.03 -0.01 -0.04 2.70 2.50 3ngbD1 GLY 458 H -0.09 0.24 0.20 -0.55 8.43 8.23 3ngbD1 GLY 458 HA2 -0.09 0.15 0.82 -0.51 4.01 4.39 3ngbD1 GLY 458 HA3 -0.07 0.02 0.25 -0.51 4.01 3.70 3ngbD1 GLY 459 H -0.05 0.16 -0.04 -0.55 8.43 7.96 3ngbD1 GLY 459 HA2 -0.03 0.03 0.34 -0.51 4.01 3.85 3ngbD1 GLY 459 HA3 -0.04 0.14 0.58 -0.51 4.01 4.18 3ngbD1 ALA 460 H -0.04 0.23 0.02 -0.55 8.40 8.06 3ngbD1 ALA 460 HA -0.02 0.17 0.99 -0.75 4.34 4.73 3ngbD1 ALA 460 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 3ngbD1 ASN 461 H -0.02 0.20 0.15 -0.55 8.53 8.32 3ngbD1 ASN 461 HA -0.02 0.15 0.60 -0.75 4.76 4.73 3ngbD1 ASN 461 HB2 -0.01 0.01 0.10 -0.04 2.88 2.95 3ngbD1 ASN 461 HB3 -0.01 0.04 0.08 -0.04 2.79 2.87 3ngbD1 ASN 461 HD21 -0.01 0.01 0.01 -0.04 7.03 7.01 3ngbD1 ASN 461 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 3ngbD1 ASN 462 H -0.02 0.03 -0.21 -0.55 8.53 7.79 3ngbD1 ASN 462 HA -0.01 0.10 0.58 -0.75 4.76 4.67 3ngbD1 ASN 462 HB2 -0.01 -0.02 0.08 -0.04 2.88 2.89 3ngbD1 ASN 462 HB3 -0.01 -0.01 0.16 -0.04 2.79 2.89 3ngbD1 ASN 462 HD21 -0.01 0.02 -0.00 -0.04 7.03 6.99 3ngbD1 ASN 462 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.70 3ngbD1 THR 463 H -0.01 0.21 0.10 -0.55 8.28 8.03 3ngbD1 THR 463 HA -0.02 0.15 0.65 -0.75 4.39 4.42 3ngbD1 THR 463 HB -0.04 0.07 -0.18 -0.04 4.32 4.13 3ngbD1 THR 463 HG23 -0.04 -0.04 -0.15 -0.04 1.22 0.96 3ngbD1 SER 464 H -0.01 0.19 0.16 -0.55 8.46 8.25 3ngbD1 SER 464 HA 0.00 0.01 0.37 -0.75 4.49 4.12 3ngbD1 SER 464 HB2 -0.00 0.27 0.04 -0.04 3.95 4.21 3ngbD1 SER 464 HB3 0.00 -0.03 0.18 -0.04 3.93 4.04 3ngbD1 ASN 465 H -0.03 0.10 -0.73 -0.55 8.53 7.33 3ngbD1 ASN 465 HA -0.01 -0.03 0.77 -0.75 4.76 4.74 3ngbD1 ASN 465 HB2 -0.02 0.35 0.09 -0.04 2.88 3.25 3ngbD1 ASN 465 HB3 -0.01 -0.06 -0.06 -0.04 2.79 2.62 3ngbD1 ASN 465 HD21 -0.02 -0.06 0.01 -0.04 7.03 6.92 3ngbD1 ASN 465 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.64 3ngbD1 GLU 466 H -0.03 0.24 -0.01 -0.55 8.60 8.24 3ngbD1 GLU 466 HA -0.21 0.07 0.68 -0.75 4.29 4.08 3ngbD1 GLU 466 HB2 -0.04 0.03 -0.02 -0.04 2.09 2.02 3ngbD1 GLU 466 HB3 -0.62 0.03 -0.06 -0.04 1.99 1.30 3ngbD1 GLU 466 HG2 -0.06 -0.08 -0.13 -0.04 2.34 2.04 3ngbD1 GLU 466 HG3 -0.29 0.05 -0.06 -0.04 2.34 2.00 3ngbD1 THR 467 H -0.34 0.14 0.23 -0.55 8.28 7.77 3ngbD1 THR 467 HA -0.13 0.36 1.06 -0.75 4.39 4.92 3ngbD1 THR 467 HB -0.18 -0.11 0.14 -0.04 4.32 4.14 3ngbD1 THR 467 HG23 -0.07 0.02 -0.18 -0.04 1.22 0.95 3ngbD1 PHE 468 H -0.02 0.63 0.39 -0.55 8.34 8.78 3ngbD1 PHE 468 HA -0.11 0.25 1.02 -0.75 4.62 5.02 3ngbD1 PHE 468 HB2 -0.36 -0.00 -0.05 -0.04 3.15 2.69 3ngbD1 PHE 468 HB3 -0.01 -0.05 -0.06 -0.04 3.06 2.90 3ngbD1 PHE 468 HD2 -0.25 0.02 -0.24 -0.04 7.28 6.78 3ngbD1 PHE 468 HE2 -0.28 0.02 -0.18 -0.04 7.38 6.90 3ngbD1 PHE 468 HZ -1.08 0.05 -0.13 -0.04 7.32 6.12 3ngbD1 ARG 469 H 0.09 0.33 0.31 -0.55 8.46 8.63 3ngbD1 ARG 469 HA 0.00 0.31 0.97 -0.75 4.34 4.87 3ngbD1 ARG 469 HB2 -0.02 -0.11 0.00 -0.04 1.90 1.74 3ngbD1 ARG 469 HB3 -0.02 0.07 -0.13 -0.04 1.80 1.68 3ngbD1 ARG 469 HG2 -0.00 0.16 -0.22 -0.04 1.67 1.56 3ngbD1 ARG 469 HG3 -0.04 -0.15 -0.57 -0.04 1.67 0.88 3ngbD1 ARG 469 HD2 -0.04 -0.09 -0.10 -0.04 3.22 2.95 3ngbD1 ARG 469 HD3 -0.02 0.14 -0.08 -0.04 3.22 3.22 3ngbD1 PRO 470 HA -0.08 0.21 0.65 -0.51 4.44 4.71 3ngbD1 PRO 470 HB2 -0.06 0.07 0.16 -0.04 2.28 2.41 3ngbD1 PRO 470 HB3 -0.09 -0.03 0.13 -0.04 2.02 1.99 3ngbD1 PRO 470 HG2 -0.34 0.03 0.09 -0.04 2.03 1.76 3ngbD1 PRO 470 HG3 -1.35 -0.01 0.06 -0.04 2.03 0.70 3ngbD1 PRO 470 HD2 -0.14 0.14 0.26 -0.04 3.68 3.90 3ngbD1 PRO 470 HD3 -0.31 0.14 0.23 -0.04 3.65 3.67 3ngbD1 GLY 471 H 0.02 0.57 0.16 -0.55 8.43 8.64 3ngbD1 GLY 471 HA2 0.01 0.24 0.80 -0.51 4.01 4.54 3ngbD1 GLY 471 HA3 0.01 -0.07 0.20 -0.51 4.01 3.64 3ngbD1 GLY 472 H 0.01 0.20 0.04 -0.55 8.43 8.14 3ngbD1 GLY 472 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 3ngbD1 GLY 472 HA3 -0.00 0.14 0.91 -0.51 4.01 4.54 3ngbD1 GLY 473 H -0.02 0.25 0.05 -0.55 8.43 8.17 3ngbD1 GLY 473 HA2 -0.00 0.05 0.31 -0.51 4.01 3.85 3ngbD1 GLY 473 HA3 0.00 0.16 0.61 -0.51 4.01 4.27 3ngbD1 ASN 474 H -0.02 0.18 -0.61 -0.55 8.53 7.53 3ngbD1 ASN 474 HA -0.01 0.20 0.88 -0.75 4.76 5.08 3ngbD1 ASN 474 HB2 0.01 0.11 0.03 -0.04 2.88 2.99 3ngbD1 ASN 474 HB3 -0.00 -0.03 0.11 -0.04 2.79 2.82 3ngbD1 ASN 474 HD21 0.06 0.04 -0.01 -0.04 7.03 7.07 3ngbD1 ASN 474 HD22 0.05 0.05 0.00 -0.04 7.74 7.81 3ngbD1 ILE 475 H -0.09 0.29 0.13 -0.55 8.25 8.02 3ngbD1 ILE 475 HA -0.48 0.15 0.35 -0.75 4.18 3.45 3ngbD1 ILE 475 HB -0.23 0.06 0.11 -0.04 1.89 1.78 3ngbD1 ILE 475 HG12 -1.35 0.02 -0.02 -0.04 1.49 0.09 3ngbD1 ILE 475 HG13 -0.83 -0.00 0.06 -0.04 1.21 0.40 3ngbD1 ILE 475 HG23 -0.71 0.01 -0.20 -0.04 0.93 -0.02 3ngbD1 ILE 475 HD13 -0.32 0.02 -0.13 -0.04 0.88 0.41 3ngbD1 LYS 476 H -0.11 0.11 -0.19 -0.55 8.42 7.69 3ngbD1 LYS 476 HA -0.12 0.08 0.35 -0.75 4.32 3.88 3ngbD1 LYS 476 HB2 0.03 -0.01 0.01 -0.04 1.87 1.85 3ngbD1 LYS 476 HB3 0.09 0.03 -0.07 -0.04 1.79 1.80 3ngbD1 LYS 476 HG2 0.21 0.03 -0.01 -0.04 1.46 1.64 3ngbD1 LYS 476 HG3 0.12 -0.01 0.03 -0.04 1.46 1.55 3ngbD1 LYS 476 HD2 0.09 0.01 -0.01 -0.04 1.69 1.74 3ngbD1 LYS 476 HD3 0.11 0.00 -0.05 -0.04 1.68 1.70 3ngbD1 LYS 476 HE2 0.13 -0.01 -0.02 -0.04 2.99 3.05 3ngbD1 LYS 476 HE3 0.12 0.03 -0.00 -0.04 2.99 3.10 3ngbD1 ASP 477 H -0.12 0.26 -0.40 -0.55 8.40 7.60 3ngbD1 ASP 477 HA 0.03 0.02 0.34 -0.75 4.63 4.27 3ngbD1 ASP 477 HB2 -0.04 0.18 0.04 -0.04 2.71 2.85 3ngbD1 ASP 477 HB3 0.10 0.02 -0.03 -0.04 2.70 2.75 3ngbD1 ASN 478 H -0.51 0.40 -0.33 -0.55 8.53 7.54 3ngbD1 ASN 478 HA -0.21 0.05 0.46 -0.75 4.76 4.31 3ngbD1 ASN 478 HB2 -1.41 0.22 0.16 -0.04 2.88 1.80 3ngbD1 ASN 478 HB3 -0.72 0.05 -0.01 -0.04 2.79 2.07 3ngbD1 ASN 478 HD21 -0.26 0.20 0.14 -0.04 7.03 7.07 3ngbD1 ASN 478 HD22 -0.44 0.23 0.18 -0.04 7.74 7.67 3ngbD1 TRP 479 H -0.59 0.33 -0.17 -0.55 7.97 6.99 3ngbD1 TRP 479 HA -0.03 0.13 0.47 -0.75 4.62 4.44 3ngbD1 TRP 479 HB2 -0.05 0.04 0.07 -0.04 3.23 3.25 3ngbD1 TRP 479 HB3 -0.07 -0.03 0.04 -0.04 3.23 3.12 3ngbD1 TRP 479 HD1 -0.02 -0.01 0.01 -0.04 7.22 7.16 3ngbD1 TRP 479 HE1 -0.02 -0.06 -0.15 -0.04 10.20 9.93 3ngbD1 TRP 479 HE3 -0.04 0.08 -0.31 -0.04 7.59 7.28 3ngbD1 TRP 479 HZ2 -0.31 -0.03 -0.16 -0.04 7.44 6.90 3ngbD1 TRP 479 HZ3 -0.05 0.04 -0.10 -0.04 7.13 6.98 3ngbD1 TRP 479 HH2 -0.15 -0.02 -0.56 -0.04 7.19 6.42 3ngbD1 ARG 480 H 0.02 0.38 -0.15 -0.55 8.46 8.16 3ngbD1 ARG 480 HA 0.00 0.01 0.41 -0.75 4.34 4.00 3ngbD1 ARG 480 HB2 -0.13 0.13 0.10 -0.04 1.90 1.95 3ngbD1 ARG 480 HB3 -0.40 -0.01 -0.05 -0.04 1.80 1.30 3ngbD1 ARG 480 HG2 -0.04 0.01 0.02 -0.04 1.67 1.62 3ngbD1 ARG 480 HG3 0.03 0.10 -0.09 -0.04 1.67 1.67 3ngbD1 ARG 480 HD2 0.19 -0.07 -0.09 -0.04 3.22 3.21 3ngbD1 ARG 480 HD3 -0.36 0.02 -0.12 -0.04 3.22 2.72 3ngbD1 SER 481 H 0.00 0.42 -0.34 -0.55 8.46 8.00 3ngbD1 SER 481 HA -0.08 0.03 0.30 -0.75 4.49 3.99 3ngbD1 SER 481 HB2 0.10 -0.00 0.07 -0.04 3.95 4.08 3ngbD1 SER 481 HB3 0.01 0.00 0.04 -0.04 3.93 3.95 3ngbD1 GLU 482 H 0.16 0.16 -0.94 -0.55 8.60 7.44 3ngbD1 GLU 482 HA 0.36 0.20 0.91 -0.75 4.29 5.00 3ngbD1 GLU 482 HB2 0.16 0.11 0.04 -0.04 2.09 2.35 3ngbD1 GLU 482 HB3 0.15 -0.06 0.03 -0.04 1.99 2.07 3ngbD1 GLU 482 HG2 0.21 0.05 -0.27 -0.04 2.34 2.28 3ngbD1 GLU 482 HG3 0.20 0.00 -0.03 -0.04 2.34 2.48 3ngbD1 LEU 483 H 0.12 0.29 0.10 -0.55 8.37 8.33 3ngbD1 LEU 483 HA 0.12 0.13 0.77 -0.75 4.35 4.62 3ngbD1 LEU 483 HB2 0.02 0.02 0.03 -0.04 1.64 1.68 3ngbD1 LEU 483 HB3 -0.01 -0.09 0.11 -0.04 1.64 1.61 3ngbD1 LEU 483 HG -0.00 0.18 -0.05 -0.04 1.64 1.73 3ngbD1 LEU 483 HD13 -0.13 -0.06 -0.26 -0.04 0.93 0.44 3ngbD1 LEU 483 HD23 -0.24 0.01 -0.09 -0.04 0.89 0.53 3ngbD1 TYR 484 H 0.21 0.21 -0.33 -0.55 8.29 7.84 3ngbD1 TYR 484 HA -0.09 0.01 0.43 -0.75 4.56 4.15 3ngbD1 TYR 484 HB2 -0.16 -0.10 0.01 -0.04 3.06 2.78 3ngbD1 TYR 484 HB3 -0.21 0.15 0.06 -0.04 2.98 2.94 3ngbD1 TYR 484 HD2 -0.01 -0.06 -0.38 -0.04 7.15 6.66 3ngbD1 TYR 484 HE2 -0.04 0.07 -0.04 -0.04 6.85 6.80 3ngbD1 LYS 485 H -0.87 0.14 -0.27 -0.55 8.42 6.86 3ngbD1 LYS 485 HA -0.55 0.13 0.60 -0.75 4.32 3.74 3ngbD1 LYS 485 HB2 -0.64 0.07 0.22 -0.04 1.87 1.47 3ngbD1 LYS 485 HB3 -0.72 0.02 0.01 -0.04 1.79 1.07 3ngbD1 LYS 485 HG2 -0.97 0.01 -0.03 -0.04 1.46 0.42 3ngbD1 LYS 485 HG3 -1.06 -0.04 -0.17 -0.04 1.46 0.14 3ngbD1 LYS 485 HD2 -0.39 0.07 -0.02 -0.04 1.69 1.31 3ngbD1 LYS 485 HD3 -0.36 0.02 -0.01 -0.04 1.68 1.29 3ngbD1 LYS 485 HE2 -0.05 0.06 -0.01 -0.04 2.99 2.95 3ngbD1 LYS 485 HE3 -0.10 -0.07 -0.05 -0.04 2.99 2.73 3ngbD1 TYR 486 H -0.01 0.32 -0.50 -0.55 8.29 7.54 3ngbD1 TYR 486 HA -0.03 0.31 0.91 -0.75 4.56 5.00 3ngbD1 TYR 486 HB2 -0.08 0.03 0.02 -0.04 3.06 2.99 3ngbD1 TYR 486 HB3 -0.04 -0.06 -0.03 -0.04 2.98 2.80 3ngbD1 TYR 486 HD2 -0.11 -0.02 -0.11 -0.04 7.15 6.86 3ngbD1 TYR 486 HE2 0.01 0.11 -0.06 -0.04 6.85 6.88 3ngbD1 LYS 487 H 0.18 0.16 0.13 -0.55 8.42 8.34 3ngbD1 LYS 487 HA 0.11 -0.01 0.64 -0.75 4.32 4.31 3ngbD1 LYS 487 HB2 0.27 0.14 -0.10 -0.04 1.87 2.14 3ngbD1 LYS 487 HB3 0.17 0.04 -0.04 -0.04 1.79 1.92 3ngbD1 LYS 487 HG2 -0.06 0.01 -0.40 -0.04 1.46 0.96 3ngbD1 LYS 487 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 3ngbD1 LYS 487 HD2 -0.38 0.06 0.04 -0.04 1.69 1.37 3ngbD1 LYS 487 HD3 -0.59 -0.04 -0.11 -0.04 1.68 0.89 3ngbD1 LYS 487 HE2 -0.09 -0.04 -0.11 -0.04 2.99 2.71 3ngbD1 LYS 487 HE3 -0.07 -0.04 0.02 -0.04 2.99 2.87 3ngbD1 VAL 488 H 0.03 0.09 0.22 -0.55 8.24 8.02 3ngbD1 VAL 488 HA 0.00 0.25 0.84 -0.75 4.13 4.47 3ngbD1 VAL 488 HB 0.00 -0.03 0.28 -0.04 2.12 2.34 3ngbD1 VAL 488 HG13 0.02 0.00 -0.11 -0.04 0.97 0.83 3ngbD1 VAL 488 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 3ngbD1 VAL 489 H -0.03 0.70 0.47 -0.55 8.24 8.83 3ngbD1 VAL 489 HA 0.07 0.09 1.04 -0.75 4.13 4.57 3ngbD1 VAL 489 HB -0.01 0.01 -0.12 -0.04 2.12 1.95 3ngbD1 VAL 489 HG13 -0.10 -0.03 -0.32 -0.04 0.97 0.48 3ngbD1 VAL 489 HG23 -0.58 0.03 -0.15 -0.04 0.95 0.21 3ngbD1 GLN 490 H 0.11 0.64 0.30 -0.55 8.47 8.97 3ngbD1 GLN 490 HA -0.21 0.19 1.03 -0.75 4.36 4.61 3ngbD1 GLN 490 HB2 0.00 -0.08 -0.06 -0.04 2.15 1.97 3ngbD1 GLN 490 HB3 -0.00 -0.05 0.07 -0.04 2.02 2.00 3ngbD1 GLN 490 HG2 -0.22 0.12 -0.28 -0.04 2.40 1.98 3ngbD1 GLN 490 HG3 -0.90 0.11 -0.00 -0.04 2.39 1.55 3ngbD1 GLN 490 HE21 -0.02 -0.07 -0.04 -0.04 6.97 6.80 3ngbD1 GLN 490 HE22 -0.27 0.07 -0.03 -0.04 7.69 7.42 3ngbD1 ILE 491 H -0.16 0.72 0.33 -0.55 8.25 8.59 3ngbD1 ILE 491 HA 0.12 0.12 0.72 -0.75 4.18 4.39 3ngbD1 ILE 491 HB -0.04 0.01 0.08 -0.04 1.89 1.90 3ngbD1 ILE 491 HG12 0.04 -0.04 -0.09 -0.04 1.49 1.35 3ngbD1 ILE 491 HG13 0.13 0.09 -0.05 -0.04 1.21 1.35 3ngbD1 ILE 491 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.74 3ngbD1 ILE 491 HD13 -0.03 -0.03 -0.34 -0.04 0.88 0.44 3ngbD1 GLU 492 H 0.07 0.42 0.18 -0.55 8.60 8.72 3ngbD1 GLU 492 HA -0.01 0.20 0.70 -0.75 4.29 4.42 3ngbD1 GLU 492 HB2 -0.00 -0.03 0.01 -0.04 2.09 2.02 3ngbD1 GLU 492 HB3 -0.00 0.02 -0.22 -0.04 1.99 1.75 3ngbD1 GLU 492 HG2 0.04 0.12 -0.14 -0.04 2.34 2.31 3ngbD1 GLU 492 HG3 -0.00 -0.00 -0.06 -0.04 2.34 2.24