============================================================================= 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 -13.307 57.138 -89.191 -99.200 -91.000 TRP6 2 1.020 -12.065 57.982 -91.011 -99.200 -91.000 PHE 10 1.000 -30.431 62.419 -95.847 -99.200 -91.000 HIS 18 0.900 -46.817 60.274-112.256 -99.200 -91.000 HIS 23 0.900 -42.378 49.108-102.821 -99.200 -91.000 TRP 26 1.040 -43.023 54.826 -96.766 -99.200 -91.000 TRP6 26 1.020 -40.674 54.712 -96.928 -99.200 -91.000 HIS 29 0.900 -46.596 61.860 -99.239 -99.200 -91.000 HIS 42 0.900 -8.703 55.183-102.106 -99.200 -91.000 PHE 50 1.000 -16.083 48.533 -93.572 -99.200 -91.000 TRP 53 1.040 -23.020 38.580 -90.323 -99.200 -91.000 TRP6 53 1.020 -24.852 37.616 -91.452 -99.200 -91.000 TRP 69 1.040 -43.994 45.611 -97.473 -99.200 -91.000 TRP6 69 1.020 -44.627 43.440 -98.138 -99.200 -91.000 PHE 94 1.000 -45.421 45.144-103.417 -99.200 -91.000 HIS 100 0.900 -30.256 55.531-104.402 -99.200 -91.000 TYR 101 0.840 -32.155 53.270 -95.982 -99.200 -91.000 TYR 107 0.840 -23.564 61.193 -86.877 -99.200 -91.000 PHE 117 1.000 -15.786 43.041 -95.706 -99.200 -91.000 HIS 133 0.900 -25.919 49.206-103.375 -99.200 -91.000 HIS 171 0.900 -23.384 39.350-103.081 -99.200 -91.000 TYR 192 0.840 -46.342 28.407-115.641 -99.200 -91.000 TRP 200 1.040 -30.616 26.735-109.859 -99.200 -91.000 TRP6 200 1.020 -30.623 28.748-108.629 -99.200 -91.000 HIS 214 0.900 -15.845 29.514 -97.006 -99.200 -91.000 PHE 215 1.000 -19.410 24.834 -93.981 -99.200 -91.000 PHE 222 1.000 -27.316 23.327-101.981 -99.200 -91.000 HIS 235 0.900 -38.530 32.675-104.056 -99.200 -91.000 HIS 236 0.900 -44.629 35.004 -98.965 -99.200 -91.000 PHE 237 1.000 -42.357 35.381-106.125 -99.200 -91.000 PHE 243 1.000 -49.017 39.205 -99.912 -99.200 -91.000 PHE 244 1.000 -47.259 34.933-108.144 -99.200 -91.000 TYR 245 0.840 -47.319 31.800 -99.644 -99.200 -91.000 PHE 252 1.000 -32.229 25.465-103.382 -99.200 -91.000 TRP 282 1.040 -43.199 41.337 -94.422 -99.200 -91.000 TRP6 282 1.020 -41.571 42.884 -93.698 -99.200 -91.000 TYR 290 0.840 -53.220 40.811 -98.200 -99.200 -91.000 PHE 323 1.000 -24.198 23.883 -96.402 -99.200 -91.000 TRP 334 1.040 -34.159 44.860 -94.874 -99.200 -91.000 TRP6 334 1.020 -35.230 44.492 -96.944 -99.200 -91.000 TYR 339 0.840 -21.832 43.294 -99.442 -99.200 -91.000 TYR 341 0.840 -22.959 50.791 -98.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ngbG1 VAL 44 HA -0.59 -0.08 0.22 -0.75 4.13 2.94 3ngbG1 VAL 44 HB -0.16 -0.02 0.06 -0.04 2.12 1.97 3ngbG1 VAL 44 HG13 -0.02 -0.02 0.04 -0.04 0.97 0.93 3ngbG1 VAL 44 HG23 -0.12 -0.01 -0.10 -0.04 0.95 0.68 3ngbG1 TRP 45 H -0.57 0.21 0.16 -0.55 7.97 7.23 3ngbG1 TRP 45 HA -0.02 0.15 0.63 -0.75 4.62 4.63 3ngbG1 TRP 45 HB2 -0.00 -0.09 -0.05 -0.04 3.23 3.04 3ngbG1 TRP 45 HB3 -0.01 0.11 -0.25 -0.04 3.23 3.04 3ngbG1 TRP 45 HD1 -0.03 -0.06 -0.42 -0.04 7.22 6.68 3ngbG1 TRP 45 HE1 -0.05 -0.05 -0.16 -0.04 10.20 9.90 3ngbG1 TRP 45 HE3 -0.01 0.15 -0.33 -0.04 7.59 7.35 3ngbG1 TRP 45 HZ2 -0.03 -0.05 -0.14 -0.04 7.44 7.17 3ngbG1 TRP 45 HZ3 -0.01 0.03 -0.11 -0.04 7.13 6.99 3ngbG1 TRP 45 HH2 -0.02 -0.00 -0.12 -0.04 7.19 7.00 3ngbG1 LYS 46 H 0.30 0.39 0.27 -0.55 8.42 8.82 3ngbG1 LYS 46 HA 0.16 0.09 0.66 -0.75 4.32 4.48 3ngbG1 LYS 46 HB2 0.07 -0.01 0.13 -0.04 1.87 2.01 3ngbG1 LYS 46 HB3 0.06 0.05 -0.14 -0.04 1.79 1.71 3ngbG1 LYS 46 HG2 0.09 0.03 -0.04 -0.04 1.46 1.49 3ngbG1 LYS 46 HG3 0.10 0.06 -0.27 -0.04 1.46 1.30 3ngbG1 LYS 46 HD2 0.05 0.02 -0.03 -0.04 1.69 1.69 3ngbG1 LYS 46 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.59 3ngbG1 LYS 46 HE2 0.07 0.01 -0.06 -0.04 2.99 2.97 3ngbG1 LYS 46 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.93 3ngbG1 ASP 47 H 0.10 0.11 0.17 -0.55 8.40 8.24 3ngbG1 ASP 47 HA 0.08 0.12 0.61 -0.75 4.63 4.68 3ngbG1 ASP 47 HB2 0.05 -0.03 0.17 -0.04 2.71 2.86 3ngbG1 ASP 47 HB3 0.04 0.04 0.09 -0.04 2.70 2.83 3ngbG1 ALA 48 H 0.08 0.54 0.43 -0.55 8.40 8.90 3ngbG1 ALA 48 HA 0.08 0.09 0.64 -0.75 4.34 4.39 3ngbG1 ALA 48 HB3 0.21 0.02 -0.13 -0.04 1.41 1.47 3ngbG1 ASP 49 H 0.05 0.23 0.11 -0.55 8.40 8.24 3ngbG1 ASP 49 HA -0.05 0.14 0.96 -0.75 4.63 4.93 3ngbG1 ASP 49 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 3ngbG1 ASP 49 HB3 -0.01 0.02 -0.01 -0.04 2.70 2.66 3ngbG1 THR 50 H -0.20 0.21 0.08 -0.55 8.28 7.83 3ngbG1 THR 50 HA -0.14 0.19 0.86 -0.75 4.39 4.55 3ngbG1 THR 50 HB -0.96 0.01 -0.20 -0.04 4.32 3.12 3ngbG1 THR 50 HG23 -0.83 0.01 -0.25 -0.04 1.22 0.12 3ngbG1 THR 51 H -0.07 0.14 0.11 -0.55 8.28 7.91 3ngbG1 THR 51 HA -0.01 0.03 0.59 -0.75 4.39 4.25 3ngbG1 THR 51 HB 0.02 -0.01 0.16 -0.04 4.32 4.44 3ngbG1 THR 51 HG23 0.05 0.04 -0.07 -0.04 1.22 1.21 3ngbG1 LEU 52 H 0.03 0.06 0.21 -0.55 8.37 8.12 3ngbG1 LEU 52 HA 0.06 0.17 0.79 -0.75 4.35 4.62 3ngbG1 LEU 52 HB2 0.08 -0.10 -0.00 -0.04 1.64 1.58 3ngbG1 LEU 52 HB3 -0.03 0.34 0.15 -0.04 1.64 2.06 3ngbG1 LEU 52 HG -0.05 0.03 0.01 -0.04 1.64 1.60 3ngbG1 LEU 52 HD13 -0.08 -0.03 -0.11 -0.04 0.93 0.68 3ngbG1 LEU 52 HD23 -0.09 -0.00 -0.22 -0.04 0.89 0.54 3ngbG1 PHE 53 H -0.18 0.49 0.23 -0.55 8.34 8.32 3ngbG1 PHE 53 HA 0.01 0.16 0.91 -0.75 4.62 4.94 3ngbG1 PHE 53 HB2 -0.04 0.10 0.10 -0.04 3.15 3.26 3ngbG1 PHE 53 HB3 -0.01 -0.00 -0.10 -0.04 3.06 2.91 3ngbG1 PHE 53 HD2 -0.03 0.09 -0.18 -0.04 7.28 7.13 3ngbG1 PHE 53 HE2 -0.02 0.09 -0.32 -0.04 7.38 7.09 3ngbG1 PHE 53 HZ -0.01 0.01 -0.07 -0.04 7.32 7.20 3ngbG1 CYS 54 H 0.01 0.19 0.17 -0.55 8.50 8.32 3ngbG1 CYS 54 HA -0.41 0.24 0.93 -0.75 4.58 4.59 3ngbG1 CYS 54 HB2 -0.40 0.01 0.13 -0.04 2.97 2.68 3ngbG1 CYS 54 HB3 -0.59 -0.07 0.02 -0.04 2.97 2.28 3ngbG1 ALA 55 H -0.15 0.48 0.40 -0.55 8.40 8.59 3ngbG1 ALA 55 HA 0.01 0.17 0.80 -0.75 4.34 4.57 3ngbG1 ALA 55 HB3 -0.01 -0.00 -0.13 -0.04 1.41 1.23 3ngbG1 SER 56 H 0.03 0.59 0.12 -0.55 8.46 8.65 3ngbG1 SER 56 HA 0.18 0.11 0.57 -0.75 4.49 4.60 3ngbG1 SER 56 HB2 0.05 0.03 0.05 -0.04 3.95 4.04 3ngbG1 SER 56 HB3 0.05 0.10 -0.18 -0.04 3.93 3.86 3ngbG1 ASP 57 H 0.08 0.24 0.06 -0.55 8.40 8.23 3ngbG1 ASP 57 HA 0.02 0.15 0.69 -0.75 4.63 4.75 3ngbG1 ASP 57 HB2 0.04 0.01 0.12 -0.04 2.71 2.84 3ngbG1 ASP 57 HB3 0.03 0.01 0.18 -0.04 2.70 2.87 3ngbG1 ALA 58 H 0.03 0.18 -0.82 -0.55 8.40 7.24 3ngbG1 ALA 58 HA 0.02 -0.04 0.34 -0.75 4.34 3.92 3ngbG1 ALA 58 HB3 0.04 0.06 -0.12 -0.04 1.41 1.34 3ngbG1 LYS 59 H -0.00 0.06 0.16 -0.55 8.42 8.09 3ngbG1 LYS 59 HA 0.05 0.14 0.71 -0.75 4.32 4.46 3ngbG1 LYS 59 HB2 -0.07 -0.04 0.19 -0.04 1.87 1.90 3ngbG1 LYS 59 HB3 0.07 -0.12 0.05 -0.04 1.79 1.76 3ngbG1 LYS 59 HG2 0.12 0.01 0.04 -0.04 1.46 1.59 3ngbG1 LYS 59 HG3 0.05 0.15 -0.00 -0.04 1.46 1.62 3ngbG1 LYS 59 HD2 0.16 -0.05 0.04 -0.04 1.69 1.80 3ngbG1 LYS 59 HD3 0.08 0.04 0.03 -0.04 1.68 1.78 3ngbG1 LYS 59 HE2 0.01 0.10 0.06 -0.04 2.99 3.12 3ngbG1 LYS 59 HE3 -0.03 -0.09 0.09 -0.04 2.99 2.92 3ngbG1 ALA 60 H 0.06 0.17 0.16 -0.55 8.40 8.25 3ngbG1 ALA 60 HA 0.02 0.16 0.24 -0.75 4.34 4.02 3ngbG1 ALA 60 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 3ngbG1 HIS 61 H 0.22 -0.04 -0.19 -0.55 8.41 7.85 3ngbG1 HIS 61 HA 0.02 0.15 0.42 -0.75 4.63 4.47 3ngbG1 HIS 61 HB2 0.01 0.02 0.03 -0.04 3.26 3.28 3ngbG1 HIS 61 HB3 0.01 -0.03 0.05 -0.04 3.20 3.18 3ngbG1 HIS 61 HD2 0.01 0.01 -0.18 -0.04 6.97 6.76 3ngbG1 HIS 61 HE1 0.00 0.01 -0.00 -0.04 7.75 7.72 3ngbG1 GLU 62 H -0.54 0.01 -0.36 -0.55 8.60 7.16 3ngbG1 GLU 62 HA -0.48 -0.07 0.25 -0.75 4.29 3.23 3ngbG1 GLU 62 HB2 -0.34 -0.07 0.12 -0.04 2.09 1.77 3ngbG1 GLU 62 HB3 -0.15 0.17 0.04 -0.04 1.99 2.02 3ngbG1 GLU 62 HG2 -0.08 0.01 0.04 -0.04 2.34 2.26 3ngbG1 GLU 62 HG3 -0.09 -0.60 0.04 -0.04 2.34 1.64 3ngbG1 THR 63 H -0.08 0.03 0.17 -0.55 8.28 7.85 3ngbG1 THR 63 HA -0.02 0.29 0.73 -0.75 4.39 4.64 3ngbG1 THR 63 HB -0.00 0.04 0.10 -0.04 4.32 4.42 3ngbG1 THR 63 HG23 -0.00 -0.04 -0.08 -0.04 1.22 1.05 3ngbG1 GLU 64 H -0.05 -0.06 -0.17 -0.55 8.60 7.78 3ngbG1 GLU 64 HA -0.00 0.11 0.51 -0.75 4.29 4.15 3ngbG1 GLU 64 HB2 -0.03 0.00 0.05 -0.04 2.09 2.07 3ngbG1 GLU 64 HB3 -0.03 -0.07 0.03 -0.04 1.99 1.88 3ngbG1 GLU 64 HG2 -0.02 0.09 -0.34 -0.04 2.34 2.03 3ngbG1 GLU 64 HG3 -0.04 0.08 -0.10 -0.04 2.34 2.24 3ngbG1 VAL 65 H 0.00 0.75 0.34 -0.55 8.24 8.79 3ngbG1 VAL 65 HA -0.01 0.17 0.29 -0.75 4.13 3.82 3ngbG1 VAL 65 HB -0.04 -0.03 0.19 -0.04 2.12 2.20 3ngbG1 VAL 65 HG13 -0.33 -0.00 -0.24 -0.04 0.97 0.36 3ngbG1 VAL 65 HG23 0.00 0.02 -0.01 -0.04 0.95 0.93 3ngbG1 HIS 66 H 0.05 0.04 -0.13 -0.55 8.41 7.83 3ngbG1 HIS 66 HA 0.01 0.12 0.34 -0.75 4.63 4.35 3ngbG1 HIS 66 HB2 -0.13 0.07 0.04 -0.04 3.26 3.20 3ngbG1 HIS 66 HB3 -0.04 0.01 -0.00 -0.04 3.20 3.13 3ngbG1 HIS 66 HD2 -0.60 -0.16 -0.10 -0.04 6.97 6.07 3ngbG1 HIS 66 HE1 0.04 0.15 0.01 -0.04 7.75 7.90 3ngbG1 ASN 67 H 0.06 0.09 -0.25 -0.55 8.53 7.89 3ngbG1 ASN 67 HA 0.08 -0.04 0.38 -0.75 4.76 4.42 3ngbG1 ASN 67 HB2 -0.01 0.11 0.00 -0.04 2.88 2.94 3ngbG1 ASN 67 HB3 -0.01 0.24 -0.03 -0.04 2.79 2.95 3ngbG1 ASN 67 HD21 -0.03 0.06 0.00 -0.04 7.03 7.02 3ngbG1 ASN 67 HD22 -0.02 -0.04 -0.01 -0.04 7.74 7.63 3ngbG1 VAL 68 H 0.05 0.44 -0.36 -0.55 8.24 7.82 3ngbG1 VAL 68 HA 0.06 0.10 0.34 -0.75 4.13 3.88 3ngbG1 VAL 68 HB 0.04 0.13 0.03 -0.04 2.12 2.27 3ngbG1 VAL 68 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 3ngbG1 VAL 68 HG23 0.01 0.05 -0.16 -0.04 0.95 0.81 3ngbG1 TRP 69 H 0.24 0.29 -0.29 -0.55 7.97 7.66 3ngbG1 TRP 69 HA -0.04 0.15 0.65 -0.75 4.62 4.62 3ngbG1 TRP 69 HB2 -0.05 0.10 0.04 -0.04 3.23 3.28 3ngbG1 TRP 69 HB3 -0.03 0.01 0.13 -0.04 3.23 3.30 3ngbG1 TRP 69 HD1 -0.01 0.09 -0.06 -0.04 7.22 7.20 3ngbG1 TRP 69 HE1 0.03 -0.00 -0.13 -0.04 10.20 10.05 3ngbG1 TRP 69 HE3 0.01 0.03 -0.18 -0.04 7.59 7.41 3ngbG1 TRP 69 HZ2 0.04 0.00 -0.03 -0.04 7.44 7.40 3ngbG1 TRP 69 HZ3 -0.04 -0.02 -0.12 -0.04 7.13 6.91 3ngbG1 TRP 69 HH2 -0.01 -0.03 -0.09 -0.04 7.19 7.02 3ngbG1 ALA 70 H 0.30 0.55 0.03 -0.55 8.40 8.73 3ngbG1 ALA 70 HA -0.28 -0.00 0.39 -0.75 4.34 3.69 3ngbG1 ALA 70 HB3 0.15 -0.01 -0.02 -0.04 1.41 1.50 3ngbG1 THR 71 H 0.05 0.45 -0.39 -0.55 8.28 7.85 3ngbG1 THR 71 HA -0.02 0.00 0.27 -0.75 4.39 3.89 3ngbG1 THR 71 HB 0.23 0.12 -0.00 -0.04 4.32 4.62 3ngbG1 THR 71 HG23 -0.07 -0.02 -0.14 -0.04 1.22 0.95 3ngbG1 HIS 72 H 0.07 0.23 -0.42 -0.55 8.41 7.74 3ngbG1 HIS 72 HA -0.13 0.11 0.62 -0.75 4.63 4.47 3ngbG1 HIS 72 HB2 -0.22 0.10 0.09 -0.04 3.26 3.18 3ngbG1 HIS 72 HB3 -0.15 -0.07 0.03 -0.04 3.20 2.98 3ngbG1 HIS 72 HD2 -0.05 -0.05 0.01 -0.04 6.97 6.83 3ngbG1 HIS 72 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.68 3ngbG1 ALA 73 H -0.43 0.21 -0.10 -0.55 8.40 7.54 3ngbG1 ALA 73 HA -0.33 0.11 0.65 -0.75 4.34 4.01 3ngbG1 ALA 73 HB3 -1.34 -0.05 0.00 -0.04 1.41 -0.02 3ngbG1 CYS 74 H -0.25 0.65 0.07 -0.55 8.50 8.42 3ngbG1 CYS 74 HA -0.09 0.20 0.83 -0.75 4.58 4.77 3ngbG1 CYS 74 HB2 -0.07 0.04 -0.08 -0.04 2.97 2.83 3ngbG1 CYS 74 HB3 -0.04 -0.08 -0.24 -0.04 2.97 2.57 3ngbG1 VAL 75 H 0.03 0.41 0.32 -0.55 8.24 8.46 3ngbG1 VAL 75 HA -0.03 0.23 0.91 -0.75 4.13 4.49 3ngbG1 VAL 75 HB -0.01 0.00 0.10 -0.04 2.12 2.17 3ngbG1 VAL 75 HG13 -0.06 -0.00 -0.07 -0.04 0.97 0.80 3ngbG1 VAL 75 HG23 0.17 0.06 0.01 -0.04 0.95 1.15 3ngbG1 PRO 76 HA -0.01 0.16 0.46 -0.51 4.44 4.54 3ngbG1 PRO 76 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.19 3ngbG1 PRO 76 HB3 -0.01 0.00 0.10 -0.04 2.02 2.06 3ngbG1 PRO 76 HG2 -0.02 -0.00 0.08 -0.04 2.03 2.05 3ngbG1 PRO 76 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 3ngbG1 PRO 76 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 3ngbG1 PRO 76 HD3 -0.03 0.24 0.24 -0.04 3.65 4.05 3ngbG1 THR 77 H -0.02 0.09 0.04 -0.55 8.28 7.85 3ngbG1 THR 77 HA -0.10 0.07 0.35 -0.75 4.39 3.96 3ngbG1 THR 77 HB -0.06 -0.01 -0.07 -0.04 4.32 4.13 3ngbG1 THR 77 HG23 -0.29 0.04 -0.20 -0.04 1.22 0.72 3ngbG1 ASP 78 H -0.10 0.10 0.05 -0.55 8.40 7.90 3ngbG1 ASP 78 HA -0.03 0.13 0.46 -0.75 4.63 4.44 3ngbG1 ASP 78 HB2 -0.02 0.06 0.04 -0.04 2.71 2.74 3ngbG1 ASP 78 HB3 -0.06 -0.04 0.02 -0.04 2.70 2.58 3ngbG1 PRO 79 HA -0.02 0.06 0.35 -0.51 4.44 4.32 3ngbG1 PRO 79 HB2 -0.01 -0.00 -0.01 -0.04 2.28 2.22 3ngbG1 PRO 79 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 3ngbG1 PRO 79 HG2 -0.01 0.00 0.07 -0.04 2.03 2.05 3ngbG1 PRO 79 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 3ngbG1 PRO 79 HD2 -0.01 0.03 0.18 -0.04 3.68 3.83 3ngbG1 PRO 79 HD3 -0.02 0.33 0.30 -0.04 3.65 4.22 3ngbG1 ASN 80 H -0.01 0.08 -0.31 -0.55 8.53 7.74 3ngbG1 ASN 80 HA -0.01 0.27 0.89 -0.75 4.76 5.15 3ngbG1 ASN 80 HB2 -0.00 -0.02 -0.09 -0.04 2.88 2.72 3ngbG1 ASN 80 HB3 -0.00 -0.04 0.11 -0.04 2.79 2.82 3ngbG1 ASN 80 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 3ngbG1 ASN 80 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.64 3ngbG1 PRO 81 HA -0.01 -0.03 0.40 -0.51 4.44 4.29 3ngbG1 PRO 81 HB2 0.01 -0.02 0.09 -0.04 2.28 2.31 3ngbG1 PRO 81 HB3 -0.00 0.01 0.01 -0.04 2.02 2.00 3ngbG1 PRO 81 HG2 -0.00 0.01 0.03 -0.04 2.03 2.02 3ngbG1 PRO 81 HG3 -0.03 0.11 -0.04 -0.04 2.03 2.03 3ngbG1 PRO 81 HD2 -0.00 0.07 0.16 -0.04 3.68 3.86 3ngbG1 PRO 81 HD3 -0.02 0.37 -0.46 -0.04 3.65 3.50 3ngbG1 GLN 82 H 0.00 0.11 0.19 -0.55 8.47 8.22 3ngbG1 GLN 82 HA 0.01 0.15 0.68 -0.75 4.36 4.45 3ngbG1 GLN 82 HB2 0.01 0.08 0.10 -0.04 2.15 2.29 3ngbG1 GLN 82 HB3 0.01 -0.05 0.26 -0.04 2.02 2.20 3ngbG1 GLN 82 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 3ngbG1 GLN 82 HG3 0.01 -0.00 -0.14 -0.04 2.39 2.22 3ngbG1 GLN 82 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 3ngbG1 GLN 82 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.60 3ngbG1 GLU 83 H 0.02 0.30 0.07 -0.55 8.60 8.44 3ngbG1 GLU 83 HA 0.02 0.26 0.84 -0.75 4.29 4.65 3ngbG1 GLU 83 HB2 0.03 -0.01 -0.04 -0.04 2.09 2.03 3ngbG1 GLU 83 HB3 0.03 0.01 0.15 -0.04 1.99 2.13 3ngbG1 GLU 83 HG2 0.04 -0.06 -0.29 -0.04 2.34 1.99 3ngbG1 GLU 83 HG3 0.03 -0.01 -0.20 -0.04 2.34 2.11 3ngbG1 ILE 84 H 0.01 0.77 0.33 -0.55 8.25 8.81 3ngbG1 ILE 84 HA 0.05 0.10 0.85 -0.75 4.18 4.42 3ngbG1 ILE 84 HB 0.01 0.02 0.20 -0.04 1.89 2.07 3ngbG1 ILE 84 HG12 0.02 -0.02 -0.12 -0.04 1.49 1.33 3ngbG1 ILE 84 HG13 0.02 0.06 -0.19 -0.04 1.21 1.06 3ngbG1 ILE 84 HG23 0.04 0.03 -0.09 -0.04 0.93 0.87 3ngbG1 ILE 84 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 3ngbG1 HIS 85 H 0.14 0.16 0.16 -0.55 8.41 8.32 3ngbG1 HIS 85 HA 0.01 -0.03 0.52 -0.75 4.63 4.38 3ngbG1 HIS 85 HB2 0.01 0.01 0.08 -0.04 3.26 3.31 3ngbG1 HIS 85 HB3 0.01 -0.02 0.07 -0.04 3.20 3.22 3ngbG1 HIS 85 HD2 0.00 -0.03 -0.11 -0.04 6.97 6.78 3ngbG1 HIS 85 HE1 0.02 -0.13 -0.15 -0.04 7.75 7.45 3ngbG1 LEU 86 H -0.68 0.47 0.34 -0.55 8.37 7.96 3ngbG1 LEU 86 HA -0.03 0.13 0.94 -0.75 4.35 4.63 3ngbG1 LEU 86 HB2 -0.10 0.12 0.10 -0.04 1.64 1.72 3ngbG1 LEU 86 HB3 0.07 0.00 -0.07 -0.04 1.64 1.60 3ngbG1 LEU 86 HG -0.08 -0.04 -0.25 -0.04 1.64 1.23 3ngbG1 LEU 86 HD13 0.00 -0.01 -0.20 -0.04 0.93 0.68 3ngbG1 LEU 86 HD23 0.04 0.04 -0.17 -0.04 0.89 0.75 3ngbG1 GLU 87 H 0.06 0.16 0.09 -0.55 8.60 8.36 3ngbG1 GLU 87 HA 0.20 0.02 0.47 -0.75 4.29 4.23 3ngbG1 GLU 87 HB2 0.07 0.03 0.08 -0.04 2.09 2.23 3ngbG1 GLU 87 HB3 0.09 -0.01 0.03 -0.04 1.99 2.06 3ngbG1 GLU 87 HG2 0.19 -0.01 -0.05 -0.04 2.34 2.44 3ngbG1 GLU 87 HG3 0.15 0.03 0.01 -0.04 2.34 2.49 3ngbG1 ASN 88 H 0.09 0.10 0.22 -0.55 8.53 8.40 3ngbG1 ASN 88 HA 0.05 0.01 0.38 -0.75 4.76 4.45 3ngbG1 ASN 88 HB2 0.03 0.13 -0.07 -0.04 2.88 2.93 3ngbG1 ASN 88 HB3 0.02 -0.01 0.17 -0.04 2.79 2.93 3ngbG1 ASN 88 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.99 3ngbG1 ASN 88 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 3ngbG1 VAL 89 H 0.03 0.23 -0.00 -0.55 8.24 7.95 3ngbG1 VAL 89 HA 0.04 0.17 0.92 -0.75 4.13 4.50 3ngbG1 VAL 89 HB 0.10 0.09 -0.28 -0.04 2.12 1.99 3ngbG1 VAL 89 HG13 0.02 0.04 -0.07 -0.04 0.97 0.92 3ngbG1 VAL 89 HG23 0.24 -0.02 -0.15 -0.04 0.95 0.98 3ngbG1 THR 90 H 0.05 0.20 0.03 -0.55 8.28 8.01 3ngbG1 THR 90 HA 0.07 0.39 0.87 -0.75 4.39 4.96 3ngbG1 THR 90 HB 0.04 0.03 -0.14 -0.04 4.32 4.22 3ngbG1 THR 90 HG23 0.02 -0.00 0.02 -0.04 1.22 1.22 3ngbG1 GLU 91 H 0.11 0.32 0.09 -0.55 8.60 8.58 3ngbG1 GLU 91 HA 0.01 0.17 0.86 -0.75 4.29 4.58 3ngbG1 GLU 91 HB2 -0.04 0.01 -0.06 -0.04 2.09 1.96 3ngbG1 GLU 91 HB3 -0.34 0.09 -0.10 -0.04 1.99 1.60 3ngbG1 GLU 91 HG2 0.24 -0.07 -0.27 -0.04 2.34 2.20 3ngbG1 GLU 91 HG3 0.20 0.04 -0.14 -0.04 2.34 2.40 3ngbG1 ASN 92 H -0.08 0.15 0.11 -0.55 8.53 8.17 3ngbG1 ASN 92 HA 0.10 0.17 0.69 -0.75 4.76 4.97 3ngbG1 ASN 92 HB2 -0.00 -0.02 0.08 -0.04 2.88 2.91 3ngbG1 ASN 92 HB3 0.07 0.03 -0.10 -0.04 2.79 2.74 3ngbG1 ASN 92 HD21 0.06 0.01 -0.03 -0.04 7.03 7.02 3ngbG1 ASN 92 HD22 0.06 0.01 -0.04 -0.04 7.74 7.73 3ngbG1 PHE 93 H 0.39 0.52 0.14 -0.55 8.34 8.84 3ngbG1 PHE 93 HA 0.10 0.16 0.89 -0.75 4.62 5.02 3ngbG1 PHE 93 HB2 0.39 0.02 -0.05 -0.04 3.15 3.48 3ngbG1 PHE 93 HB3 0.20 0.11 -0.01 -0.04 3.06 3.32 3ngbG1 PHE 93 HD2 -0.07 0.12 -0.25 -0.04 7.28 7.04 3ngbG1 PHE 93 HE2 -0.11 0.10 -0.23 -0.04 7.38 7.10 3ngbG1 PHE 93 HZ -0.11 -0.03 -0.36 -0.04 7.32 6.78 3ngbG1 ASN 94 H 0.22 0.23 0.02 -0.55 8.53 8.46 3ngbG1 ASN 94 HA 0.22 0.17 0.92 -0.75 4.76 5.32 3ngbG1 ASN 94 HB2 0.14 0.05 -0.12 -0.04 2.88 2.91 3ngbG1 ASN 94 HB3 0.14 0.05 0.17 -0.04 2.79 3.10 3ngbG1 ASN 94 HD21 0.14 0.02 0.01 -0.04 7.03 7.16 3ngbG1 ASN 94 HD22 0.12 0.04 0.01 -0.04 7.74 7.87 3ngbG1 MET 95 H 0.07 0.81 0.13 -0.55 8.47 8.94 3ngbG1 MET 95 HA -0.03 0.11 0.38 -0.75 4.52 4.22 3ngbG1 MET 95 HB2 -0.13 0.09 0.23 -0.04 2.15 2.29 3ngbG1 MET 95 HB3 -0.44 -0.03 0.07 -0.04 2.03 1.59 3ngbG1 MET 95 HG2 -1.52 -0.06 -0.40 -0.04 2.63 0.61 3ngbG1 MET 95 HG3 -0.47 0.00 0.01 -0.04 2.56 2.06 3ngbG1 MET 95 HE3 -0.36 -0.00 -0.10 -0.04 2.10 1.59 3ngbG1 TRP 96 H 0.13 0.03 -0.53 -0.55 7.97 7.06 3ngbG1 TRP 96 HA 0.04 0.13 0.52 -0.75 4.62 4.56 3ngbG1 TRP 96 HB2 0.03 0.02 -0.03 -0.04 3.23 3.22 3ngbG1 TRP 96 HB3 0.02 -0.00 0.07 -0.04 3.23 3.27 3ngbG1 TRP 96 HD1 0.01 0.04 -0.08 -0.04 7.22 7.15 3ngbG1 TRP 96 HE1 -0.04 0.14 -0.37 -0.04 10.20 9.88 3ngbG1 TRP 96 HE3 0.01 -0.00 -0.02 -0.04 7.59 7.53 3ngbG1 TRP 96 HZ2 -0.05 0.01 -0.45 -0.04 7.44 6.91 3ngbG1 TRP 96 HZ3 -0.02 -0.05 -0.06 -0.04 7.13 6.96 3ngbG1 TRP 96 HH2 -0.03 0.05 -0.17 -0.04 7.19 6.99 3ngbG1 LYS 97 H 0.18 0.45 -0.18 -0.55 8.42 8.32 3ngbG1 LYS 97 HA 0.13 0.17 0.86 -0.75 4.32 4.72 3ngbG1 LYS 97 HB2 0.12 0.01 0.19 -0.04 1.87 2.15 3ngbG1 LYS 97 HB3 0.09 -0.01 0.18 -0.04 1.79 2.01 3ngbG1 LYS 97 HG2 0.18 -0.10 -0.18 -0.04 1.46 1.32 3ngbG1 LYS 97 HG3 0.11 0.01 -0.00 -0.04 1.46 1.53 3ngbG1 LYS 97 HD2 0.09 -0.01 0.00 -0.04 1.69 1.72 3ngbG1 LYS 97 HD3 0.14 0.19 -0.09 -0.04 1.68 1.87 3ngbG1 LYS 97 HE2 0.10 -0.03 -0.10 -0.04 2.99 2.92 3ngbG1 LYS 97 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.98 3ngbG1 ASN 98 H 0.08 0.25 -0.33 -0.55 8.53 7.99 3ngbG1 ASN 98 HA 0.06 0.17 0.99 -0.75 4.76 5.22 3ngbG1 ASN 98 HB2 0.07 0.18 -0.09 -0.04 2.88 2.99 3ngbG1 ASN 98 HB3 0.04 0.06 0.12 -0.04 2.79 2.97 3ngbG1 ASN 98 HD21 0.06 -0.04 -0.09 -0.04 7.03 6.92 3ngbG1 ASN 98 HD22 0.05 0.13 -0.03 -0.04 7.74 7.85 3ngbG1 ASN 99 H 0.03 0.29 0.13 -0.55 8.53 8.44 3ngbG1 ASN 99 HA 0.03 0.04 0.30 -0.75 4.76 4.38 3ngbG1 ASN 99 HB2 0.02 0.07 0.10 -0.04 2.88 3.03 3ngbG1 ASN 99 HB3 -0.00 0.04 0.10 -0.04 2.79 2.88 3ngbG1 ASN 99 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 3ngbG1 ASN 99 HD22 0.02 -0.02 0.08 -0.04 7.74 7.78 3ngbG1 MET 100 H -0.01 0.10 -0.46 -0.55 8.47 7.55 3ngbG1 MET 100 HA -0.12 0.07 0.34 -0.75 4.52 4.05 3ngbG1 MET 100 HB2 -0.05 0.06 -0.04 -0.04 2.15 2.08 3ngbG1 MET 100 HB3 -0.19 0.04 -0.03 -0.04 2.03 1.81 3ngbG1 MET 100 HG2 -0.09 0.05 -0.03 -0.04 2.63 2.52 3ngbG1 MET 100 HG3 -0.03 -0.09 0.00 -0.04 2.56 2.41 3ngbG1 MET 100 HE3 -0.19 0.01 -0.09 -0.04 2.10 1.79 3ngbG1 VAL 101 H -0.00 0.58 -0.24 -0.55 8.24 8.03 3ngbG1 VAL 101 HA 0.03 0.06 0.41 -0.75 4.13 3.87 3ngbG1 VAL 101 HB 0.07 0.07 0.09 -0.04 2.12 2.31 3ngbG1 VAL 101 HG13 0.20 -0.02 -0.10 -0.04 0.97 1.01 3ngbG1 VAL 101 HG23 0.05 0.02 -0.02 -0.04 0.95 0.95 3ngbG1 GLU 102 H 0.03 0.24 -0.11 -0.55 8.60 8.21 3ngbG1 GLU 102 HA 0.09 0.00 0.36 -0.75 4.29 4.00 3ngbG1 GLU 102 HB2 0.03 0.11 0.07 -0.04 2.09 2.26 3ngbG1 GLU 102 HB3 0.05 -0.01 0.06 -0.04 1.99 2.06 3ngbG1 GLU 102 HG2 0.05 -0.01 0.08 -0.04 2.34 2.42 3ngbG1 GLU 102 HG3 0.05 0.01 0.02 -0.04 2.34 2.38 3ngbG1 GLN 103 H -0.04 0.36 -0.29 -0.55 8.47 7.96 3ngbG1 GLN 103 HA 0.02 0.05 0.41 -0.75 4.36 4.08 3ngbG1 GLN 103 HB2 -0.14 0.10 0.07 -0.04 2.15 2.14 3ngbG1 GLN 103 HB3 0.02 0.02 0.00 -0.04 2.02 2.02 3ngbG1 GLN 103 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 3ngbG1 GLN 103 HG3 -0.03 0.12 0.01 -0.04 2.39 2.45 3ngbG1 GLN 103 HE21 -0.04 0.63 0.13 -0.04 6.97 7.64 3ngbG1 GLN 103 HE22 -0.02 -0.08 -0.10 -0.04 7.69 7.44 3ngbG1 MET 104 H -0.23 0.42 -0.13 -0.55 8.47 7.98 3ngbG1 MET 104 HA -0.09 0.05 0.44 -0.75 4.52 4.17 3ngbG1 MET 104 HB2 -0.72 0.02 0.07 -0.04 2.15 1.47 3ngbG1 MET 104 HB3 -0.37 0.10 0.16 -0.04 2.03 1.88 3ngbG1 MET 104 HG2 -1.82 -0.02 -0.18 -0.04 2.63 0.56 3ngbG1 MET 104 HG3 -0.87 -0.09 -0.11 -0.04 2.56 1.45 3ngbG1 MET 104 HE3 -0.14 0.00 -0.03 -0.04 2.10 1.89 3ngbG1 GLN 105 H 0.03 0.51 -0.24 -0.55 8.47 8.23 3ngbG1 GLN 105 HA 0.34 -0.02 0.38 -0.75 4.36 4.32 3ngbG1 GLN 105 HB2 0.19 0.16 0.19 -0.04 2.15 2.65 3ngbG1 GLN 105 HB3 0.20 0.02 -0.01 -0.04 2.02 2.19 3ngbG1 GLN 105 HG2 0.69 -0.01 -0.03 -0.04 2.40 3.01 3ngbG1 GLN 105 HG3 0.27 -0.04 -0.01 -0.04 2.39 2.56 3ngbG1 GLN 105 HE21 0.36 0.08 -0.01 -0.04 6.97 7.36 3ngbG1 GLN 105 HE22 0.21 0.01 -0.01 -0.04 7.69 7.86 3ngbG1 GLU 106 H 0.08 0.52 -0.04 -0.55 8.60 8.62 3ngbG1 GLU 106 HA 0.07 -0.01 0.32 -0.75 4.29 3.91 3ngbG1 GLU 106 HB2 0.07 0.01 0.13 -0.04 2.09 2.25 3ngbG1 GLU 106 HB3 0.08 0.12 0.09 -0.04 1.99 2.24 3ngbG1 GLU 106 HG2 0.09 0.02 -0.10 -0.04 2.34 2.31 3ngbG1 GLU 106 HG3 0.06 -0.04 0.05 -0.04 2.34 2.37 3ngbG1 ASP 107 H 0.06 0.34 -0.60 -0.55 8.40 7.65 3ngbG1 ASP 107 HA 0.18 0.05 0.44 -0.75 4.63 4.55 3ngbG1 ASP 107 HB2 0.08 0.12 0.20 -0.04 2.71 3.07 3ngbG1 ASP 107 HB3 0.09 -0.05 -0.03 -0.04 2.70 2.67 3ngbG1 VAL 108 H -0.10 0.68 0.11 -0.55 8.24 8.38 3ngbG1 VAL 108 HA -0.17 -0.00 0.41 -0.75 4.13 3.62 3ngbG1 VAL 108 HB 0.25 0.05 0.13 -0.04 2.12 2.50 3ngbG1 VAL 108 HG13 0.32 -0.02 -0.09 -0.04 0.97 1.14 3ngbG1 VAL 108 HG23 -0.51 0.06 0.04 -0.04 0.95 0.50 3ngbG1 ILE 109 H 0.12 0.76 -0.14 -0.55 8.25 8.43 3ngbG1 ILE 109 HA -0.24 -0.07 0.36 -0.75 4.18 3.47 3ngbG1 ILE 109 HB 0.00 0.12 0.05 -0.04 1.89 2.02 3ngbG1 ILE 109 HG12 -0.45 -0.09 -0.01 -0.04 1.49 0.91 3ngbG1 ILE 109 HG13 0.19 0.17 -0.04 -0.04 1.21 1.49 3ngbG1 ILE 109 HG23 -0.15 -0.02 -0.17 -0.04 0.93 0.55 3ngbG1 ILE 109 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.76 3ngbG1 SER 110 H 0.00 0.54 -0.26 -0.55 8.46 8.19 3ngbG1 SER 110 HA 0.05 -0.03 0.44 -0.75 4.49 4.19 3ngbG1 SER 110 HB2 0.14 0.03 0.16 -0.04 3.95 4.24 3ngbG1 SER 110 HB3 0.14 0.16 0.22 -0.04 3.93 4.41 3ngbG1 LEU 111 H -0.37 0.60 -0.12 -0.55 8.37 7.93 3ngbG1 LEU 111 HA -0.71 0.03 0.32 -0.75 4.35 3.23 3ngbG1 LEU 111 HB2 -1.27 0.03 0.08 -0.04 1.64 0.44 3ngbG1 LEU 111 HB3 -0.09 0.10 0.21 -0.04 1.64 1.81 3ngbG1 LEU 111 HG -0.52 0.01 -0.04 -0.04 1.64 1.05 3ngbG1 LEU 111 HD13 -0.39 -0.03 -0.01 -0.04 0.93 0.46 3ngbG1 LEU 111 HD23 -0.46 -0.03 -0.32 -0.04 0.89 0.04 3ngbG1 TRP 112 H 0.42 0.66 -0.02 -0.55 7.97 8.48 3ngbG1 TRP 112 HA 0.05 -0.07 0.34 -0.75 4.62 4.19 3ngbG1 TRP 112 HB2 -0.01 0.10 0.11 -0.04 3.23 3.38 3ngbG1 TRP 112 HB3 0.07 -0.06 -0.01 -0.04 3.23 3.18 3ngbG1 TRP 112 HD1 0.10 0.13 0.06 -0.04 7.22 7.47 3ngbG1 TRP 112 HE1 0.37 0.06 0.02 -0.04 10.20 10.60 3ngbG1 TRP 112 HE3 0.40 -0.00 -0.04 -0.04 7.59 7.90 3ngbG1 TRP 112 HZ2 0.40 -0.01 0.04 -0.04 7.44 7.84 3ngbG1 TRP 112 HZ3 0.69 -0.00 -0.08 -0.04 7.13 7.70 3ngbG1 TRP 112 HH2 0.20 -0.01 -0.05 -0.04 7.19 7.29 3ngbG1 ASP 113 H 0.10 0.51 -0.31 -0.55 8.40 8.16 3ngbG1 ASP 113 HA 0.06 -0.04 0.38 -0.75 4.63 4.28 3ngbG1 ASP 113 HB2 0.04 0.16 0.16 -0.04 2.71 3.02 3ngbG1 ASP 113 HB3 0.03 -0.06 -0.00 -0.04 2.70 2.63 3ngbG1 GLN 114 H 0.06 0.45 -0.29 -0.55 8.47 8.14 3ngbG1 GLN 114 HA 0.05 0.16 0.79 -0.75 4.36 4.60 3ngbG1 GLN 114 HB2 0.07 -0.05 0.17 -0.04 2.15 2.29 3ngbG1 GLN 114 HB3 0.08 -0.07 -0.00 -0.04 2.02 1.98 3ngbG1 GLN 114 HG2 0.12 0.41 0.12 -0.04 2.40 3.01 3ngbG1 GLN 114 HG3 0.18 -0.03 -0.03 -0.04 2.39 2.47 3ngbG1 GLN 114 HE21 0.17 -0.07 -0.03 -0.04 6.97 7.01 3ngbG1 GLN 114 HE22 0.14 0.01 -0.01 -0.04 7.69 7.79 3ngbG1 SER 115 H 0.04 0.29 -0.46 -0.55 8.46 7.79 3ngbG1 SER 115 HA 0.00 0.14 0.84 -0.75 4.49 4.71 3ngbG1 SER 115 HB2 -0.12 -0.08 0.04 -0.04 3.95 3.75 3ngbG1 SER 115 HB3 -0.11 -0.18 -0.08 -0.04 3.93 3.52 3ngbG1 LEU 116 H 0.01 0.31 0.18 -0.55 8.37 8.32 3ngbG1 LEU 116 HA 0.04 0.01 0.54 -0.75 4.35 4.18 3ngbG1 LEU 116 HB2 0.20 0.11 0.13 -0.04 1.64 2.04 3ngbG1 LEU 116 HB3 0.34 -0.02 -0.08 -0.04 1.64 1.85 3ngbG1 LEU 116 HG -0.36 -0.04 0.05 -0.04 1.64 1.24 3ngbG1 LEU 116 HD13 0.23 -0.02 -0.06 -0.04 0.93 1.04 3ngbG1 LEU 116 HD23 -0.42 0.00 -0.08 -0.04 0.89 0.35 3ngbG1 GLN 117 H 0.16 0.13 0.07 -0.55 8.47 8.28 3ngbG1 GLN 117 HA 0.04 0.22 0.92 -0.75 4.36 4.79 3ngbG1 GLN 117 HB2 0.06 0.00 0.16 -0.04 2.15 2.33 3ngbG1 GLN 117 HB3 0.02 0.18 0.06 -0.04 2.02 2.25 3ngbG1 GLN 117 HG2 0.03 -0.00 -0.18 -0.04 2.40 2.21 3ngbG1 GLN 117 HG3 0.04 0.13 -0.44 -0.04 2.39 2.07 3ngbG1 GLN 117 HE21 0.02 -0.09 -0.04 -0.04 6.97 6.81 3ngbG1 GLN 117 HE22 0.02 0.10 -0.11 -0.04 7.69 7.67 3ngbG1 PRO 118 HA -0.69 0.03 0.51 -0.51 4.44 3.78 3ngbG1 PRO 118 HB2 -0.22 -0.02 -0.20 -0.04 2.28 1.80 3ngbG1 PRO 118 HB3 -0.62 -0.05 -0.01 -0.04 2.02 1.30 3ngbG1 PRO 118 HG2 -0.08 0.01 -0.07 -0.04 2.03 1.85 3ngbG1 PRO 118 HG3 -0.12 -0.03 -0.13 -0.04 2.03 1.71 3ngbG1 PRO 118 HD2 -0.03 0.11 0.11 -0.04 3.68 3.83 3ngbG1 PRO 118 HD3 0.07 0.36 -0.37 -0.04 3.65 3.66 3ngbG1 CYS 119 H -0.22 0.49 0.41 -0.55 8.50 8.63 3ngbG1 CYS 119 HA -0.05 0.20 0.44 -0.75 4.58 4.40 3ngbG1 CYS 119 HB2 -0.06 0.02 0.05 -0.04 2.97 2.95 3ngbG1 CYS 119 HB3 -0.03 -0.05 0.06 -0.04 2.97 2.90 3ngbG1 VAL 120 H -0.15 0.23 0.09 -0.55 8.24 7.86 3ngbG1 VAL 120 HA -0.06 0.39 0.65 -0.75 4.13 4.35 3ngbG1 VAL 120 HB -0.04 0.12 -0.05 -0.04 2.12 2.10 3ngbG1 VAL 120 HG13 -0.06 -0.04 -0.05 -0.04 0.97 0.79 3ngbG1 VAL 120 HG23 -0.04 -0.02 -0.16 -0.04 0.95 0.70 3ngbG1 LYS 121 H -0.05 0.37 0.17 -0.55 8.42 8.36 3ngbG1 LYS 121 HA -0.07 0.29 1.12 -0.75 4.32 4.91 3ngbG1 LYS 121 HB2 -0.07 0.05 -0.13 -0.04 1.87 1.67 3ngbG1 LYS 121 HB3 -0.04 -0.04 0.19 -0.04 1.79 1.85 3ngbG1 LYS 121 HG2 -0.03 -0.04 -0.23 -0.04 1.46 1.11 3ngbG1 LYS 121 HG3 -0.04 0.01 -0.11 -0.04 1.46 1.28 3ngbG1 LYS 121 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.56 3ngbG1 LYS 121 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.52 3ngbG1 LYS 121 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 3ngbG1 LYS 121 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 3ngbG1 LEU 122 H -0.04 0.30 0.13 -0.55 8.37 8.21 3ngbG1 LEU 122 HA -0.02 0.21 0.75 -0.75 4.35 4.53 3ngbG1 LEU 122 HB2 -0.02 -0.10 0.25 -0.04 1.64 1.72 3ngbG1 LEU 122 HB3 -0.02 0.10 0.08 -0.04 1.64 1.76 3ngbG1 LEU 122 HG -0.03 -0.04 -0.05 -0.04 1.64 1.48 3ngbG1 LEU 122 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 3ngbG1 LEU 122 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 3ngbG1 THR 123 H -0.02 0.31 0.09 -0.55 8.28 8.12 3ngbG1 THR 123 HA -0.02 0.04 0.99 -0.75 4.39 4.65 3ngbG1 THR 123 HB -0.02 0.19 0.10 -0.04 4.32 4.55 3ngbG1 THR 123 HG23 -0.02 0.01 0.08 -0.04 1.22 1.25 3ngbG1 GLY 124 H -0.01 0.15 0.04 -0.55 8.43 8.07 3ngbG1 GLY 124 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 3ngbG1 GLY 124 HA3 -0.01 0.11 0.75 -0.51 4.01 4.35 3ngbG1 GLY 198 H -0.01 0.15 0.15 -0.55 8.43 8.18 3ngbG1 GLY 198 HA2 -0.01 0.13 0.55 -0.51 4.01 4.17 3ngbG1 GLY 198 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.83 3ngbG1 SER 199 H -0.01 0.07 -0.63 -0.55 8.46 7.34 3ngbG1 SER 199 HA -0.01 0.16 0.71 -0.75 4.49 4.60 3ngbG1 SER 199 HB2 -0.01 -0.03 0.01 -0.04 3.95 3.88 3ngbG1 SER 199 HB3 -0.01 0.16 0.04 -0.04 3.93 4.08 3ngbG1 VAL 200 H -0.01 0.21 0.09 -0.55 8.24 7.98 3ngbG1 VAL 200 HA -0.02 0.13 0.65 -0.75 4.13 4.14 3ngbG1 VAL 200 HB -0.02 0.08 -0.13 -0.04 2.12 2.01 3ngbG1 VAL 200 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.86 3ngbG1 VAL 200 HG23 -0.02 -0.02 -0.26 -0.04 0.95 0.62 3ngbG1 ILE 201 H -0.03 0.30 0.11 -0.55 8.25 8.09 3ngbG1 ILE 201 HA -0.02 0.18 1.02 -0.75 4.18 4.61 3ngbG1 ILE 201 HB -0.03 0.02 0.17 -0.04 1.89 2.01 3ngbG1 ILE 201 HG12 -0.01 0.03 -0.02 -0.04 1.49 1.45 3ngbG1 ILE 201 HG13 -0.01 0.04 -0.03 -0.04 1.21 1.17 3ngbG1 ILE 201 HG23 -0.02 0.02 -0.24 -0.04 0.93 0.65 3ngbG1 ILE 201 HD13 -0.02 -0.05 -0.18 -0.04 0.88 0.59 3ngbG1 LYS 202 H -0.02 0.20 0.16 -0.55 8.42 8.21 3ngbG1 LYS 202 HA -0.03 0.31 1.07 -0.75 4.32 4.92 3ngbG1 LYS 202 HB2 -0.02 -0.06 0.14 -0.04 1.87 1.89 3ngbG1 LYS 202 HB3 -0.02 0.09 0.06 -0.04 1.79 1.88 3ngbG1 LYS 202 HG2 -0.03 0.08 -0.03 -0.04 1.46 1.44 3ngbG1 LYS 202 HG3 -0.02 -0.10 -0.25 -0.04 1.46 1.05 3ngbG1 LYS 202 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 3ngbG1 LYS 202 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 3ngbG1 LYS 202 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.87 3ngbG1 LYS 202 HE3 -0.02 -0.03 -0.09 -0.04 2.99 2.82 3ngbG1 GLN 203 H -0.03 0.46 0.13 -0.55 8.47 8.49 3ngbG1 GLN 203 HA -0.01 0.09 0.78 -0.75 4.36 4.47 3ngbG1 GLN 203 HB2 -0.01 -0.13 0.17 -0.04 2.15 2.13 3ngbG1 GLN 203 HB3 -0.01 -0.04 -0.13 -0.04 2.02 1.80 3ngbG1 GLN 203 HG2 -0.03 -0.11 -0.18 -0.04 2.40 2.03 3ngbG1 GLN 203 HG3 -0.03 0.35 -0.16 -0.04 2.39 2.52 3ngbG1 GLN 203 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 3ngbG1 GLN 203 HE22 -0.00 -0.06 0.01 -0.04 7.69 7.60 3ngbG1 ALA 204 H -0.00 0.07 0.14 -0.55 8.40 8.06 3ngbG1 ALA 204 HA -0.00 0.02 0.53 -0.75 4.34 4.13 3ngbG1 ALA 204 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 3ngbG1 CYS 205 H 0.01 0.03 0.07 -0.55 8.50 8.06 3ngbG1 CYS 205 HA 0.02 0.45 0.82 -0.75 4.58 5.11 3ngbG1 CYS 205 HB2 -0.01 0.04 -0.07 -0.04 2.97 2.89 3ngbG1 CYS 205 HB3 0.01 -0.08 0.20 -0.04 2.97 3.06 3ngbG1 PRO 206 HA 0.02 -0.01 0.60 -0.51 4.44 4.55 3ngbG1 PRO 206 HB2 0.02 0.13 -0.04 -0.04 2.28 2.36 3ngbG1 PRO 206 HB3 0.02 -0.03 0.09 -0.04 2.02 2.05 3ngbG1 PRO 206 HG2 0.02 0.06 -0.01 -0.04 2.03 2.06 3ngbG1 PRO 206 HG3 0.01 -0.06 -0.02 -0.04 2.03 1.92 3ngbG1 PRO 206 HD2 0.03 0.20 -0.02 -0.04 3.68 3.85 3ngbG1 PRO 206 HD3 0.02 -0.09 -0.92 -0.04 3.65 2.61 3ngbG1 LYS 207 H 0.02 0.03 0.19 -0.55 8.42 8.11 3ngbG1 LYS 207 HA 0.03 0.10 0.55 -0.75 4.32 4.24 3ngbG1 LYS 207 HB2 0.02 -0.06 0.15 -0.04 1.87 1.93 3ngbG1 LYS 207 HB3 0.01 0.03 -0.01 -0.04 1.79 1.78 3ngbG1 LYS 207 HG2 0.01 -0.04 0.04 -0.04 1.46 1.44 3ngbG1 LYS 207 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 3ngbG1 LYS 207 HD2 0.04 0.02 -0.04 -0.04 1.69 1.66 3ngbG1 LYS 207 HD3 0.02 -0.06 0.06 -0.04 1.68 1.67 3ngbG1 LYS 207 HE2 0.04 -0.05 -0.07 -0.04 2.99 2.86 3ngbG1 LYS 207 HE3 0.02 0.02 -0.08 -0.04 2.99 2.91 3ngbG1 ILE 208 H -0.00 0.19 0.19 -0.55 8.25 8.08 3ngbG1 ILE 208 HA 0.02 0.20 0.92 -0.75 4.18 4.57 3ngbG1 ILE 208 HB 0.02 -0.02 0.03 -0.04 1.89 1.89 3ngbG1 ILE 208 HG12 -0.03 -0.00 0.04 -0.04 1.49 1.45 3ngbG1 ILE 208 HG13 0.03 -0.12 -0.44 -0.04 1.21 0.64 3ngbG1 ILE 208 HG23 0.02 0.10 -0.17 -0.04 0.93 0.84 3ngbG1 ILE 208 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.67 3ngbG1 SER 209 H 0.02 0.24 0.13 -0.55 8.46 8.31 3ngbG1 SER 209 HA 0.03 0.16 0.70 -0.75 4.49 4.63 3ngbG1 SER 209 HB2 0.01 0.07 0.01 -0.04 3.95 4.00 3ngbG1 SER 209 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 3ngbG1 PHE 210 H 0.11 0.28 0.05 -0.55 8.34 8.23 3ngbG1 PHE 210 HA 0.00 0.05 0.93 -0.75 4.62 4.85 3ngbG1 PHE 210 HB2 -0.14 0.11 -0.30 -0.04 3.15 2.78 3ngbG1 PHE 210 HB3 -0.12 -0.14 -0.04 -0.04 3.06 2.71 3ngbG1 PHE 210 HD2 -0.19 -0.02 -0.18 -0.04 7.28 6.85 3ngbG1 PHE 210 HE2 -0.44 0.08 -0.05 -0.04 7.38 6.93 3ngbG1 PHE 210 HZ -0.01 0.02 -0.02 -0.04 7.32 7.28 3ngbG1 ASP 211 H -0.26 0.10 -0.02 -0.55 8.40 7.67 3ngbG1 ASP 211 HA -0.21 0.15 0.47 -0.75 4.63 4.29 3ngbG1 ASP 211 HB2 -0.06 0.09 -0.10 -0.04 2.71 2.60 3ngbG1 ASP 211 HB3 -0.10 -0.09 0.01 -0.04 2.70 2.48 3ngbG1 PRO 212 HA -1.59 -0.05 0.35 -0.51 4.44 2.63 3ngbG1 PRO 212 HB2 -0.21 0.03 -0.08 -0.04 2.28 1.99 3ngbG1 PRO 212 HB3 -0.33 0.08 -0.10 -0.04 2.02 1.63 3ngbG1 PRO 212 HG2 -0.05 0.06 -0.03 -0.04 2.03 1.97 3ngbG1 PRO 212 HG3 -0.33 0.05 0.00 -0.04 2.03 1.72 3ngbG1 PRO 212 HD2 -0.18 0.14 0.13 -0.04 3.68 3.73 3ngbG1 PRO 212 HD3 -0.35 0.10 0.07 -0.04 3.65 3.42 3ngbG1 ILE 213 H -0.27 0.06 0.16 -0.55 8.25 7.66 3ngbG1 ILE 213 HA -0.10 0.21 0.83 -0.75 4.18 4.38 3ngbG1 ILE 213 HB -0.02 0.04 0.01 -0.04 1.89 1.88 3ngbG1 ILE 213 HG12 0.05 -0.11 -0.04 -0.04 1.49 1.35 3ngbG1 ILE 213 HG13 0.02 0.14 -0.40 -0.04 1.21 0.93 3ngbG1 ILE 213 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.77 3ngbG1 ILE 213 HD13 0.07 -0.03 -0.19 -0.04 0.88 0.69 3ngbG1 PRO 214 HA -0.10 0.12 -0.01 -0.51 4.44 3.94 3ngbG1 PRO 214 HB2 -0.09 -0.05 -0.02 -0.04 2.28 2.07 3ngbG1 PRO 214 HB3 -0.12 0.03 -0.12 -0.04 2.02 1.78 3ngbG1 PRO 214 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 3ngbG1 PRO 214 HG3 -0.03 0.11 -0.01 -0.04 2.03 2.06 3ngbG1 PRO 214 HD2 -0.02 0.03 0.15 -0.04 3.68 3.80 3ngbG1 PRO 214 HD3 -0.05 0.19 0.19 -0.04 3.65 3.94 3ngbG1 ILE 215 H -0.18 0.75 0.23 -0.55 8.25 8.50 3ngbG1 ILE 215 HA -0.14 0.24 1.05 -0.75 4.18 4.57 3ngbG1 ILE 215 HB -0.10 0.13 0.19 -0.04 1.89 2.07 3ngbG1 ILE 215 HG12 0.10 -0.06 -0.05 -0.04 1.49 1.45 3ngbG1 ILE 215 HG13 0.03 0.01 -0.02 -0.04 1.21 1.18 3ngbG1 ILE 215 HG23 -0.30 -0.03 -0.20 -0.04 0.93 0.35 3ngbG1 ILE 215 HD13 0.05 0.02 -0.37 -0.04 0.88 0.54 3ngbG1 HIS 216 H -0.06 0.73 0.35 -0.55 8.41 8.88 3ngbG1 HIS 216 HA -0.15 0.25 0.83 -0.75 4.63 4.81 3ngbG1 HIS 216 HB2 -0.14 -0.06 -0.03 -0.04 3.26 3.00 3ngbG1 HIS 216 HB3 -0.13 0.12 -0.07 -0.04 3.20 3.08 3ngbG1 HIS 216 HD2 -0.06 0.20 -0.26 -0.04 6.97 6.81 3ngbG1 HIS 216 HE1 0.02 -0.06 -0.11 -0.04 7.75 7.55 3ngbG1 TYR 217 H -0.04 0.12 0.16 -0.55 8.29 7.98 3ngbG1 TYR 217 HA -0.19 0.25 1.01 -0.75 4.56 4.87 3ngbG1 TYR 217 HB2 -0.24 -0.06 0.10 -0.04 3.06 2.82 3ngbG1 TYR 217 HB3 -0.19 0.04 -0.07 -0.04 2.98 2.72 3ngbG1 TYR 217 HD2 -0.15 0.02 -0.19 -0.04 7.15 6.79 3ngbG1 TYR 217 HE2 -0.11 0.03 -0.15 -0.04 6.85 6.57 3ngbG1 CYS 218 H -0.49 0.84 0.35 -0.55 8.50 8.65 3ngbG1 CYS 218 HA -0.26 0.23 1.09 -0.75 4.58 4.89 3ngbG1 CYS 218 HB2 -1.92 0.04 0.03 -0.04 2.97 1.08 3ngbG1 CYS 218 HB3 -0.42 0.08 0.16 -0.04 2.97 2.75 3ngbG1 THR 219 H -0.12 0.38 0.29 -0.55 8.28 8.27 3ngbG1 THR 219 HA -0.02 0.14 0.93 -0.75 4.39 4.69 3ngbG1 THR 219 HB 0.10 0.02 -0.14 -0.04 4.32 4.27 3ngbG1 THR 219 HG23 -0.03 -0.03 -0.25 -0.04 1.22 0.88 3ngbG1 PRO 220 HA 0.25 0.09 0.47 -0.51 4.44 4.74 3ngbG1 PRO 220 HB2 0.25 0.06 -0.03 -0.04 2.28 2.52 3ngbG1 PRO 220 HB3 0.14 0.00 0.15 -0.04 2.02 2.27 3ngbG1 PRO 220 HG2 0.04 0.02 0.04 -0.04 2.03 2.09 3ngbG1 PRO 220 HG3 0.19 0.11 0.11 -0.04 2.03 2.39 3ngbG1 PRO 220 HD2 0.04 0.02 0.05 -0.04 3.68 3.75 3ngbG1 PRO 220 HD3 0.07 0.14 0.23 -0.04 3.65 4.04 3ngbG1 ALA 221 H 0.11 0.11 0.16 -0.55 8.40 8.23 3ngbG1 ALA 221 HA 0.08 0.14 0.69 -0.75 4.34 4.49 3ngbG1 ALA 221 HB3 0.04 0.01 0.12 -0.04 1.41 1.53 3ngbG1 GLY 222 H 0.02 0.23 0.20 -0.55 8.43 8.33 3ngbG1 GLY 222 HA2 -0.09 0.01 0.39 -0.51 4.01 3.81 3ngbG1 GLY 222 HA3 -0.19 0.17 0.83 -0.51 4.01 4.31 3ngbG1 TYR 223 H 0.15 0.29 -0.24 -0.55 8.29 7.94 3ngbG1 TYR 223 HA 0.00 0.18 1.07 -0.75 4.56 5.06 3ngbG1 TYR 223 HB2 0.02 0.02 -0.10 -0.04 3.06 2.96 3ngbG1 TYR 223 HB3 -0.00 -0.01 0.07 -0.04 2.98 3.00 3ngbG1 TYR 223 HD2 0.03 0.04 -0.37 -0.04 7.15 6.81 3ngbG1 TYR 223 HE2 0.03 -0.01 -0.16 -0.04 6.85 6.66 3ngbG1 VAL 224 H 0.09 0.48 0.36 -0.55 8.24 8.62 3ngbG1 VAL 224 HA 0.01 0.12 0.59 -0.75 4.13 4.09 3ngbG1 VAL 224 HB -0.05 0.08 -0.28 -0.04 2.12 1.83 3ngbG1 VAL 224 HG13 -0.25 -0.01 -0.27 -0.04 0.97 0.41 3ngbG1 VAL 224 HG23 -0.07 0.02 0.02 -0.04 0.95 0.89 3ngbG1 ILE 225 H -0.03 0.45 0.27 -0.55 8.25 8.39 3ngbG1 ILE 225 HA -0.01 0.25 1.04 -0.75 4.18 4.71 3ngbG1 ILE 225 HB 0.02 0.13 0.00 -0.04 1.89 2.00 3ngbG1 ILE 225 HG12 -0.02 -0.04 -0.20 -0.04 1.49 1.19 3ngbG1 ILE 225 HG13 -0.03 -0.04 -0.18 -0.04 1.21 0.93 3ngbG1 ILE 225 HG23 0.17 -0.05 -0.28 -0.04 0.93 0.73 3ngbG1 ILE 225 HD13 -0.10 -0.02 -0.26 -0.04 0.88 0.46 3ngbG1 LEU 226 H -0.01 0.66 0.34 -0.55 8.37 8.81 3ngbG1 LEU 226 HA -0.06 0.25 0.96 -0.75 4.35 4.74 3ngbG1 LEU 226 HB2 0.05 -0.05 0.08 -0.04 1.64 1.67 3ngbG1 LEU 226 HB3 0.05 0.02 -0.06 -0.04 1.64 1.60 3ngbG1 LEU 226 HG -0.33 0.02 -0.10 -0.04 1.64 1.19 3ngbG1 LEU 226 HD13 -0.36 -0.02 -0.15 -0.04 0.93 0.35 3ngbG1 LEU 226 HD23 -0.60 0.02 -0.20 -0.04 0.89 0.07 3ngbG1 LYS 227 H -0.02 0.40 0.10 -0.55 8.42 8.35 3ngbG1 LYS 227 HA -0.26 0.37 0.92 -0.75 4.32 4.60 3ngbG1 LYS 227 HB2 0.01 -0.03 -0.10 -0.04 1.87 1.70 3ngbG1 LYS 227 HB3 -0.06 -0.12 -0.04 -0.04 1.79 1.53 3ngbG1 LYS 227 HG2 -0.23 0.06 -0.38 -0.04 1.46 0.87 3ngbG1 LYS 227 HG3 -0.54 0.05 -0.05 -0.04 1.46 0.88 3ngbG1 LYS 227 HD2 0.09 -0.02 -0.10 -0.04 1.69 1.62 3ngbG1 LYS 227 HD3 -0.02 -0.07 -0.14 -0.04 1.68 1.41 3ngbG1 LYS 227 HE2 -0.10 0.01 -0.06 -0.04 2.99 2.80 3ngbG1 LYS 227 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.86 3ngbG1 CYS 228 H -0.57 0.73 0.32 -0.55 8.50 8.43 3ngbG1 CYS 228 HA -0.36 0.08 0.74 -0.75 4.58 4.29 3ngbG1 CYS 228 HB2 -1.65 0.06 0.01 -0.04 2.97 1.35 3ngbG1 CYS 228 HB3 -0.73 0.01 0.15 -0.04 2.97 2.36 3ngbG1 ASN 229 H -0.16 0.61 0.37 -0.55 8.53 8.80 3ngbG1 ASN 229 HA -0.09 0.23 0.81 -0.75 4.76 4.95 3ngbG1 ASN 229 HB2 -0.01 0.03 0.03 -0.04 2.88 2.89 3ngbG1 ASN 229 HB3 -0.01 -0.05 0.08 -0.04 2.79 2.77 3ngbG1 ASN 229 HD21 0.03 -0.07 -0.16 -0.04 7.03 6.80 3ngbG1 ASN 229 HD22 0.09 -0.03 -0.22 -0.04 7.74 7.54 3ngbG1 ASP 230 H -0.14 0.02 0.01 -0.55 8.40 7.73 3ngbG1 ASP 230 HA 0.00 0.02 0.48 -0.75 4.63 4.38 3ngbG1 ASP 230 HB2 -0.05 0.05 0.05 -0.04 2.71 2.73 3ngbG1 ASP 230 HB3 0.07 -0.04 -0.04 -0.04 2.70 2.65 3ngbG1 LYS 231 H 0.04 0.08 0.20 -0.55 8.42 8.18 3ngbG1 LYS 231 HA 0.05 0.18 0.43 -0.75 4.32 4.23 3ngbG1 LYS 231 HB2 0.03 -0.03 0.15 -0.04 1.87 1.98 3ngbG1 LYS 231 HB3 0.03 -0.07 0.10 -0.04 1.79 1.81 3ngbG1 LYS 231 HG2 0.02 -0.04 0.14 -0.04 1.46 1.54 3ngbG1 LYS 231 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 3ngbG1 LYS 231 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 3ngbG1 LYS 231 HD3 0.02 0.12 -0.05 -0.04 1.68 1.73 3ngbG1 LYS 231 HE2 0.01 -0.00 0.04 -0.04 2.99 2.99 3ngbG1 LYS 231 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 3ngbG1 ASN 232 H 0.07 0.03 -0.08 -0.55 8.53 8.01 3ngbG1 ASN 232 HA 0.06 0.30 0.84 -0.75 4.76 5.20 3ngbG1 ASN 232 HB2 0.05 -0.04 0.10 -0.04 2.88 2.95 3ngbG1 ASN 232 HB3 0.04 0.08 0.13 -0.04 2.79 3.00 3ngbG1 ASN 232 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 3ngbG1 ASN 232 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 3ngbG1 PHE 233 H 0.21 0.29 -0.52 -0.55 8.34 7.77 3ngbG1 PHE 233 HA 0.02 0.07 0.50 -0.75 4.62 4.46 3ngbG1 PHE 233 HB2 -0.01 -0.10 -0.04 -0.04 3.15 2.95 3ngbG1 PHE 233 HB3 0.02 0.13 -0.00 -0.04 3.06 3.16 3ngbG1 PHE 233 HD2 0.03 0.04 -0.11 -0.04 7.28 7.20 3ngbG1 PHE 233 HE2 0.02 0.21 -0.33 -0.04 7.38 7.23 3ngbG1 PHE 233 HZ 0.18 0.05 -0.42 -0.04 7.32 7.09 3ngbG1 ASN 234 H -0.31 0.20 0.13 -0.55 8.53 8.00 3ngbG1 ASN 234 HA -0.24 0.19 0.40 -0.75 4.76 4.36 3ngbG1 ASN 234 HB2 -0.09 0.09 0.23 -0.04 2.88 3.08 3ngbG1 ASN 234 HB3 -0.06 0.06 0.10 -0.04 2.79 2.85 3ngbG1 ASN 234 HD21 0.01 0.01 0.10 -0.04 7.03 7.10 3ngbG1 ASN 234 HD22 0.02 0.03 0.10 -0.04 7.74 7.85 3ngbG1 GLY 235 H -1.62 0.12 -0.68 -0.55 8.43 5.71 3ngbG1 GLY 235 HA2 -0.29 0.09 0.24 -0.51 4.01 3.53 3ngbG1 GLY 235 HA3 -0.32 0.09 0.42 -0.51 4.01 3.69 3ngbG1 THR 236 H -0.35 0.25 -0.53 -0.55 8.28 7.10 3ngbG1 THR 236 HA 0.21 0.34 1.00 -0.75 4.39 5.19 3ngbG1 THR 236 HB 0.16 0.01 0.10 -0.04 4.32 4.55 3ngbG1 THR 236 HG23 0.33 -0.04 -0.10 -0.04 1.22 1.36 3ngbG1 GLY 237 H 0.29 0.43 0.29 -0.55 8.43 8.90 3ngbG1 GLY 237 HA2 0.18 -0.02 0.37 -0.51 4.01 4.03 3ngbG1 GLY 237 HA3 0.23 0.21 0.91 -0.51 4.01 4.85 3ngbG1 PRO 238 HA 0.14 0.17 0.34 -0.51 4.44 4.58 3ngbG1 PRO 238 HB2 0.10 -0.02 -0.07 -0.04 2.28 2.25 3ngbG1 PRO 238 HB3 0.08 0.04 -0.04 -0.04 2.02 2.06 3ngbG1 PRO 238 HG2 0.08 0.05 0.05 -0.04 2.03 2.16 3ngbG1 PRO 238 HG3 0.08 0.04 0.03 -0.04 2.03 2.14 3ngbG1 PRO 238 HD2 0.14 0.14 0.21 -0.04 3.68 4.13 3ngbG1 PRO 238 HD3 0.13 0.09 0.22 -0.04 3.65 4.05 3ngbG1 CYS 239 H 0.11 0.35 0.10 -0.55 8.50 8.52 3ngbG1 CYS 239 HA -0.05 0.05 0.73 -0.75 4.58 4.55 3ngbG1 CYS 239 HB2 -0.43 0.13 -0.15 -0.04 2.97 2.48 3ngbG1 CYS 239 HB3 0.24 0.05 0.07 -0.04 2.97 3.28 3ngbG1 LYS 240 H 0.02 0.14 0.08 -0.55 8.42 8.10 3ngbG1 LYS 240 HA 0.04 0.18 0.52 -0.75 4.32 4.30 3ngbG1 LYS 240 HB2 0.03 -0.04 0.08 -0.04 1.87 1.90 3ngbG1 LYS 240 HB3 0.04 0.03 0.07 -0.04 1.79 1.89 3ngbG1 LYS 240 HG2 0.04 0.04 -0.03 -0.04 1.46 1.47 3ngbG1 LYS 240 HG3 0.04 -0.04 -0.03 -0.04 1.46 1.40 3ngbG1 LYS 240 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 3ngbG1 LYS 240 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 3ngbG1 LYS 240 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 3ngbG1 LYS 240 HE3 0.04 0.00 -0.03 -0.04 2.99 2.96 3ngbG1 ASN 241 H -0.01 -0.03 -0.15 -0.55 8.53 7.78 3ngbG1 ASN 241 HA 0.06 0.26 0.93 -0.75 4.76 5.26 3ngbG1 ASN 241 HB2 0.03 -0.01 -0.02 -0.04 2.88 2.84 3ngbG1 ASN 241 HB3 -0.01 -0.16 0.08 -0.04 2.79 2.66 3ngbG1 ASN 241 HD21 0.04 0.03 -0.05 -0.04 7.03 7.02 3ngbG1 ASN 241 HD22 0.03 -0.04 -0.06 -0.04 7.74 7.64 3ngbG1 VAL 242 H -0.03 0.38 0.07 -0.55 8.24 8.10 3ngbG1 VAL 242 HA -0.05 0.21 1.01 -0.75 4.13 4.55 3ngbG1 VAL 242 HB 0.03 0.02 -0.00 -0.04 2.12 2.13 3ngbG1 VAL 242 HG13 0.06 0.01 -0.23 -0.04 0.97 0.76 3ngbG1 VAL 242 HG23 0.15 -0.01 -0.21 -0.04 0.95 0.83 3ngbG1 SER 243 H -0.06 0.70 0.30 -0.55 8.46 8.86 3ngbG1 SER 243 HA -0.11 0.05 0.97 -0.75 4.49 4.64 3ngbG1 SER 243 HB2 0.02 -0.06 -0.15 -0.04 3.95 3.72 3ngbG1 SER 243 HB3 0.05 -0.03 -0.10 -0.04 3.93 3.81 3ngbG1 SER 244 H -0.02 0.28 -0.02 -0.55 8.46 8.16 3ngbG1 SER 244 HA -0.07 0.23 1.10 -0.75 4.49 5.00 3ngbG1 SER 244 HB2 -0.12 -0.02 -0.13 -0.04 3.95 3.64 3ngbG1 SER 244 HB3 -0.04 0.11 0.20 -0.04 3.93 4.16 3ngbG1 VAL 245 H -0.00 0.58 0.30 -0.55 8.24 8.57 3ngbG1 VAL 245 HA 0.01 0.27 1.05 -0.75 4.13 4.71 3ngbG1 VAL 245 HB 0.04 -0.03 0.11 -0.04 2.12 2.20 3ngbG1 VAL 245 HG13 0.06 -0.02 -0.18 -0.04 0.97 0.78 3ngbG1 VAL 245 HG23 0.13 0.00 -0.18 -0.04 0.95 0.86 3ngbG1 GLN 246 H 0.00 0.13 0.21 -0.55 8.47 8.26 3ngbG1 GLN 246 HA -0.01 0.15 0.93 -0.75 4.36 4.67 3ngbG1 GLN 246 HB2 0.00 -0.05 0.16 -0.04 2.15 2.22 3ngbG1 GLN 246 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 3ngbG1 GLN 246 HG2 0.02 0.00 0.07 -0.04 2.40 2.46 3ngbG1 GLN 246 HG3 0.02 0.06 0.09 -0.04 2.39 2.51 3ngbG1 GLN 246 HE21 0.00 0.05 -0.01 -0.04 6.97 6.97 3ngbG1 GLN 246 HE22 0.01 0.00 -0.01 -0.04 7.69 7.64 3ngbG1 CYS 247 H -0.02 0.11 0.08 -0.55 8.50 8.13 3ngbG1 CYS 247 HA -0.12 0.30 0.76 -0.75 4.58 4.76 3ngbG1 CYS 247 HB2 -0.07 -0.05 -0.06 -0.04 2.97 2.75 3ngbG1 CYS 247 HB3 -0.09 0.03 -0.07 -0.04 2.97 2.80 3ngbG1 THR 248 H -0.15 0.27 0.18 -0.55 8.28 8.03 3ngbG1 THR 248 HA -0.27 0.11 0.61 -0.75 4.39 4.08 3ngbG1 THR 248 HB -0.88 -0.03 0.17 -0.04 4.32 3.54 3ngbG1 THR 248 HG23 -0.68 0.08 0.04 -0.04 1.22 0.61 3ngbG1 HIS 249 H -0.12 0.09 0.10 -0.55 8.41 7.94 3ngbG1 HIS 249 HA 0.18 0.15 0.57 -0.75 4.63 4.77 3ngbG1 HIS 249 HB2 0.09 -0.04 0.09 -0.04 3.26 3.36 3ngbG1 HIS 249 HB3 0.12 0.02 0.05 -0.04 3.20 3.35 3ngbG1 HIS 249 HD2 0.04 0.15 -0.41 -0.04 6.97 6.71 3ngbG1 HIS 249 HE1 0.19 0.18 0.04 -0.04 7.75 8.11 3ngbG1 GLY 250 H 0.20 0.12 0.03 -0.55 8.43 8.25 3ngbG1 GLY 250 HA2 -0.82 0.09 0.12 -0.51 4.01 2.89 3ngbG1 GLY 250 HA3 -0.16 -0.01 0.24 -0.51 4.01 3.57 3ngbG1 ILE 251 H -0.28 0.72 0.31 -0.55 8.25 8.46 3ngbG1 ILE 251 HA 0.03 0.12 0.76 -0.75 4.18 4.33 3ngbG1 ILE 251 HB -0.10 0.09 0.19 -0.04 1.89 2.03 3ngbG1 ILE 251 HG12 -0.21 -0.01 -0.12 -0.04 1.49 1.11 3ngbG1 ILE 251 HG13 -0.44 0.20 -0.04 -0.04 1.21 0.88 3ngbG1 ILE 251 HG23 0.04 -0.02 -0.20 -0.04 0.93 0.72 3ngbG1 ILE 251 HD13 -0.16 -0.02 -0.09 -0.04 0.88 0.57 3ngbG1 LYS 252 H 0.05 0.25 0.15 -0.55 8.42 8.32 3ngbG1 LYS 252 HA -0.04 0.23 0.60 -0.75 4.32 4.35 3ngbG1 LYS 252 HB2 0.04 0.13 0.15 -0.04 1.87 2.14 3ngbG1 LYS 252 HB3 -0.00 -0.04 -0.15 -0.04 1.79 1.56 3ngbG1 LYS 252 HG2 -0.05 -0.04 -0.47 -0.04 1.46 0.86 3ngbG1 LYS 252 HG3 -0.01 0.02 -0.11 -0.04 1.46 1.32 3ngbG1 LYS 252 HD2 -0.01 0.05 0.03 -0.04 1.69 1.73 3ngbG1 LYS 252 HD3 -0.05 0.02 -0.08 -0.04 1.68 1.53 3ngbG1 LYS 252 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 3ngbG1 LYS 252 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3ngbG1 PRO 253 HA -0.19 0.08 0.31 -0.51 4.44 4.13 3ngbG1 PRO 253 HB2 0.21 -0.04 0.22 -0.04 2.28 2.63 3ngbG1 PRO 253 HB3 -0.19 -0.00 0.09 -0.04 2.02 1.88 3ngbG1 PRO 253 HG2 0.06 -0.02 0.08 -0.04 2.03 2.11 3ngbG1 PRO 253 HG3 -0.11 0.07 0.06 -0.04 2.03 2.00 3ngbG1 PRO 253 HD2 -0.07 -0.02 0.07 -0.04 3.68 3.62 3ngbG1 PRO 253 HD3 -0.06 0.37 0.36 -0.04 3.65 4.28 3ngbG1 VAL 254 H 0.36 0.67 0.03 -0.55 8.24 8.74 3ngbG1 VAL 254 HA 0.27 0.06 0.62 -0.75 4.13 4.32 3ngbG1 VAL 254 HB 0.14 0.10 0.13 -0.04 2.12 2.45 3ngbG1 VAL 254 HG13 0.09 -0.02 -0.19 -0.04 0.97 0.80 3ngbG1 VAL 254 HG23 0.06 -0.02 -0.18 -0.04 0.95 0.77 3ngbG1 VAL 255 H 0.30 0.17 0.18 -0.55 8.24 8.33 3ngbG1 VAL 255 HA -0.30 0.07 0.66 -0.75 4.13 3.80 3ngbG1 VAL 255 HB -0.81 -0.01 0.04 -0.04 2.12 1.29 3ngbG1 VAL 255 HG13 -0.74 0.02 -0.02 -0.04 0.97 0.19 3ngbG1 VAL 255 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.88 3ngbG1 SER 256 H -0.21 0.25 0.29 -0.55 8.46 8.25 3ngbG1 SER 256 HA 0.03 0.38 0.60 -0.75 4.49 4.75 3ngbG1 SER 256 HB2 0.22 0.01 0.19 -0.04 3.95 4.32 3ngbG1 SER 256 HB3 0.08 0.04 0.01 -0.04 3.93 4.02 3ngbG1 THR 257 H 0.22 0.34 0.37 -0.55 8.28 8.65 3ngbG1 THR 257 HA 0.03 0.06 0.98 -0.75 4.39 4.70 3ngbG1 THR 257 HB 0.08 0.10 0.19 -0.04 4.32 4.64 3ngbG1 THR 257 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.07 3ngbG1 GLN 258 H 0.05 0.22 0.12 -0.55 8.47 8.32 3ngbG1 GLN 258 HA 0.05 0.09 0.40 -0.75 4.36 4.14 3ngbG1 GLN 258 HB2 0.09 0.11 0.35 -0.04 2.15 2.66 3ngbG1 GLN 258 HB3 0.10 -0.08 0.05 -0.04 2.02 2.05 3ngbG1 GLN 258 HG2 0.05 0.18 -0.16 -0.04 2.40 2.43 3ngbG1 GLN 258 HG3 0.12 -0.01 -0.49 -0.04 2.39 1.97 3ngbG1 GLN 258 HE21 0.12 0.01 -0.56 -0.04 6.97 6.49 3ngbG1 GLN 258 HE22 0.10 0.57 -0.41 -0.04 7.69 7.91 3ngbG1 LEU 259 H -0.00 0.68 -0.23 -0.55 8.37 8.28 3ngbG1 LEU 259 HA 0.02 0.19 0.96 -0.75 4.35 4.76 3ngbG1 LEU 259 HB2 -0.90 0.02 0.07 -0.04 1.64 0.80 3ngbG1 LEU 259 HB3 -0.23 -0.01 -0.15 -0.04 1.64 1.21 3ngbG1 LEU 259 HG -0.05 0.03 -0.00 -0.04 1.64 1.57 3ngbG1 LEU 259 HD13 0.08 0.04 -0.22 -0.04 0.93 0.79 3ngbG1 LEU 259 HD23 -0.53 -0.01 -0.07 -0.04 0.89 0.23 3ngbG1 LEU 260 H 0.04 0.68 0.18 -0.55 8.37 8.72 3ngbG1 LEU 260 HA 0.02 0.15 0.71 -0.75 4.35 4.47 3ngbG1 LEU 260 HB2 0.06 -0.11 0.10 -0.04 1.64 1.64 3ngbG1 LEU 260 HB3 0.05 0.07 -0.08 -0.04 1.64 1.64 3ngbG1 LEU 260 HG 0.02 -0.06 -0.35 -0.04 1.64 1.21 3ngbG1 LEU 260 HD13 0.03 0.01 -0.14 -0.04 0.93 0.79 3ngbG1 LEU 260 HD23 -0.05 0.03 -0.12 -0.04 0.89 0.71 3ngbG1 LEU 261 H 0.03 0.27 0.11 -0.55 8.37 8.23 3ngbG1 LEU 261 HA -0.00 0.29 0.95 -0.75 4.35 4.84 3ngbG1 LEU 261 HB2 -0.01 0.05 -0.03 -0.04 1.64 1.61 3ngbG1 LEU 261 HB3 -0.06 -0.08 -0.04 -0.04 1.64 1.41 3ngbG1 LEU 261 HG 0.05 0.13 -0.30 -0.04 1.64 1.48 3ngbG1 LEU 261 HD13 -0.21 0.00 -0.14 -0.04 0.93 0.55 3ngbG1 LEU 261 HD23 -0.06 0.00 -0.38 -0.04 0.89 0.41 3ngbG1 ASN 262 H -0.00 0.39 0.34 -0.55 8.53 8.71 3ngbG1 ASN 262 HA 0.01 -0.02 0.41 -0.75 4.76 4.41 3ngbG1 ASN 262 HB2 0.02 0.14 -0.24 -0.04 2.88 2.75 3ngbG1 ASN 262 HB3 0.01 0.03 0.23 -0.04 2.79 3.01 3ngbG1 ASN 262 HD21 -0.04 0.03 0.01 -0.04 7.03 6.99 3ngbG1 ASN 262 HD22 -0.03 0.04 -0.02 -0.04 7.74 7.70 3ngbG1 GLY 263 H 0.05 -0.00 -0.32 -0.55 8.43 7.61 3ngbG1 GLY 263 HA2 0.12 0.17 0.73 -0.51 4.01 4.52 3ngbG1 GLY 263 HA3 0.12 0.03 0.21 -0.51 4.01 3.85 3ngbG1 SER 264 H 0.19 0.17 0.12 -0.55 8.46 8.39 3ngbG1 SER 264 HA 0.04 0.10 0.78 -0.75 4.49 4.66 3ngbG1 SER 264 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 3ngbG1 SER 264 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 3ngbG1 LEU 265 H -0.02 0.07 0.11 -0.55 8.37 7.98 3ngbG1 LEU 265 HA -0.27 0.24 0.68 -0.75 4.35 4.25 3ngbG1 LEU 265 HB2 -0.06 -0.03 -0.01 -0.04 1.64 1.50 3ngbG1 LEU 265 HB3 -0.11 0.10 -0.04 -0.04 1.64 1.55 3ngbG1 LEU 265 HG -0.04 -0.04 -0.10 -0.04 1.64 1.42 3ngbG1 LEU 265 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.72 3ngbG1 LEU 265 HD23 -0.08 -0.01 -0.29 -0.04 0.89 0.47 3ngbG1 ALA 266 H -0.41 0.64 0.13 -0.55 8.40 8.22 3ngbG1 ALA 266 HA 0.05 0.02 0.49 -0.75 4.34 4.15 3ngbG1 ALA 266 HB3 -0.09 -0.02 -0.21 -0.04 1.41 1.04 3ngbG1 GLU 267 H 0.07 0.14 0.16 -0.55 8.60 8.42 3ngbG1 GLU 267 HA 0.01 0.06 0.31 -0.75 4.29 3.92 3ngbG1 GLU 267 HB2 0.04 -0.01 0.31 -0.04 2.09 2.40 3ngbG1 GLU 267 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 3ngbG1 GLU 267 HG2 0.07 0.03 0.13 -0.04 2.34 2.54 3ngbG1 GLU 267 HG3 0.04 0.05 0.06 -0.04 2.34 2.45 3ngbG1 GLU 268 H 0.02 0.13 0.04 -0.55 8.60 8.25 3ngbG1 GLU 268 HA -0.00 0.14 0.53 -0.75 4.29 4.20 3ngbG1 GLU 268 HB2 0.01 -0.06 0.05 -0.04 2.09 2.05 3ngbG1 GLU 268 HB3 0.02 -0.04 0.03 -0.04 1.99 1.95 3ngbG1 GLU 268 HG2 0.00 0.03 -0.21 -0.04 2.34 2.12 3ngbG1 GLU 268 HG3 0.00 0.03 0.00 -0.04 2.34 2.33 3ngbG1 GLU 269 H 0.01 0.14 -0.01 -0.55 8.60 8.20 3ngbG1 GLU 269 HA -0.02 0.19 0.77 -0.75 4.29 4.47 3ngbG1 GLU 269 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 3ngbG1 GLU 269 HB3 -0.01 0.03 -0.18 -0.04 1.99 1.80 3ngbG1 GLU 269 HG2 0.01 -0.15 -0.09 -0.04 2.34 2.06 3ngbG1 GLU 269 HG3 0.01 0.17 -0.24 -0.04 2.34 2.23 3ngbG1 ILE 270 H -0.03 0.09 0.11 -0.55 8.25 7.87 3ngbG1 ILE 270 HA -0.04 0.26 0.52 -0.75 4.18 4.16 3ngbG1 ILE 270 HB -0.02 0.01 0.08 -0.04 1.89 1.92 3ngbG1 ILE 270 HG12 -0.07 -0.15 0.11 -0.04 1.49 1.34 3ngbG1 ILE 270 HG13 -0.05 -0.02 0.10 -0.04 1.21 1.19 3ngbG1 ILE 270 HG23 -0.03 0.01 -0.27 -0.04 0.93 0.60 3ngbG1 ILE 270 HD13 -0.08 0.01 -0.10 -0.04 0.88 0.68 3ngbG1 ILE 271 H 0.01 0.45 0.31 -0.55 8.25 8.47 3ngbG1 ILE 271 HA 0.01 0.18 0.98 -0.75 4.18 4.59 3ngbG1 ILE 271 HB -0.01 -0.03 0.12 -0.04 1.89 1.92 3ngbG1 ILE 271 HG12 0.01 -0.02 -0.23 -0.04 1.49 1.21 3ngbG1 ILE 271 HG13 0.02 0.27 -0.14 -0.04 1.21 1.32 3ngbG1 ILE 271 HG23 -0.08 0.03 -0.32 -0.04 0.93 0.53 3ngbG1 ILE 271 HD13 0.03 0.02 -0.04 -0.04 0.88 0.85 3ngbG1 ILE 272 H -0.03 0.22 0.10 -0.55 8.25 7.99 3ngbG1 ILE 272 HA -0.05 0.07 0.74 -0.75 4.18 4.18 3ngbG1 ILE 272 HB -0.49 0.02 0.13 -0.04 1.89 1.50 3ngbG1 ILE 272 HG12 -0.05 -0.01 -0.11 -0.04 1.49 1.27 3ngbG1 ILE 272 HG13 -0.14 0.16 -0.22 -0.04 1.21 0.97 3ngbG1 ILE 272 HG23 -0.16 -0.01 -0.21 -0.04 0.93 0.50 3ngbG1 ILE 272 HD13 -0.05 -0.01 -0.19 -0.04 0.88 0.58 3ngbG1 ARG 273 H -0.00 0.61 0.29 -0.55 8.46 8.80 3ngbG1 ARG 273 HA 0.03 0.21 0.94 -0.75 4.34 4.77 3ngbG1 ARG 273 HB2 -0.00 0.06 0.19 -0.04 1.90 2.11 3ngbG1 ARG 273 HB3 0.06 -0.07 -0.04 -0.04 1.80 1.72 3ngbG1 ARG 273 HG2 -0.19 0.04 -0.22 -0.04 1.67 1.26 3ngbG1 ARG 273 HG3 -0.17 0.08 -0.21 -0.04 1.67 1.32 3ngbG1 ARG 273 HD2 -0.48 0.01 -0.09 -0.04 3.22 2.62 3ngbG1 ARG 273 HD3 -0.41 -0.07 -0.15 -0.04 3.22 2.56 3ngbG1 SER 274 H 0.24 0.38 0.21 -0.55 8.46 8.75 3ngbG1 SER 274 HA 0.01 0.13 0.46 -0.75 4.49 4.33 3ngbG1 SER 274 HB2 0.02 0.18 -0.04 -0.04 3.95 4.06 3ngbG1 SER 274 HB3 -0.02 -0.05 -0.20 -0.04 3.93 3.62 3ngbG1 GLU 275 H -1.10 0.23 0.10 -0.55 8.60 7.28 3ngbG1 GLU 275 HA -0.30 0.09 0.49 -0.75 4.29 3.81 3ngbG1 GLU 275 HB2 -1.62 -0.02 0.10 -0.04 2.09 0.52 3ngbG1 GLU 275 HB3 -0.62 0.02 0.06 -0.04 1.99 1.41 3ngbG1 GLU 275 HG2 -0.18 0.02 -0.01 -0.04 2.34 2.13 3ngbG1 GLU 275 HG3 -0.11 -0.02 0.10 -0.04 2.34 2.26 3ngbG1 ASN 276 H -0.24 0.11 -0.39 -0.55 8.53 7.47 3ngbG1 ASN 276 HA -0.06 0.08 0.41 -0.75 4.76 4.43 3ngbG1 ASN 276 HB2 -0.12 -0.04 -0.27 -0.04 2.88 2.41 3ngbG1 ASN 276 HB3 -0.07 -0.16 0.07 -0.04 2.79 2.58 3ngbG1 ASN 276 HD21 -0.03 -0.01 0.04 -0.04 7.03 6.99 3ngbG1 ASN 276 HD22 -0.06 -0.07 -0.04 -0.04 7.74 7.52 3ngbG1 LEU 277 H -0.04 0.23 0.04 -0.55 8.37 8.05 3ngbG1 LEU 277 HA 0.06 0.15 0.28 -0.75 4.35 4.08 3ngbG1 LEU 277 HB2 -0.11 -0.01 0.05 -0.04 1.64 1.53 3ngbG1 LEU 277 HB3 -0.09 0.07 -0.05 -0.04 1.64 1.53 3ngbG1 LEU 277 HG -0.08 -0.05 -0.03 -0.04 1.64 1.45 3ngbG1 LEU 277 HD13 -0.38 0.03 -0.04 -0.04 0.93 0.50 3ngbG1 LEU 277 HD23 0.08 0.01 -0.15 -0.04 0.89 0.80 3ngbG1 THR 278 H -0.00 0.01 -0.27 -0.55 8.28 7.46 3ngbG1 THR 278 HA 0.08 0.14 0.41 -0.75 4.39 4.27 3ngbG1 THR 278 HB 0.01 0.01 0.04 -0.04 4.32 4.34 3ngbG1 THR 278 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 3ngbG1 ASN 279 H -0.02 0.28 -0.45 -0.55 8.53 7.79 3ngbG1 ASN 279 HA -0.03 0.08 0.81 -0.75 4.76 4.87 3ngbG1 ASN 279 HB2 -0.05 -0.01 0.02 -0.04 2.88 2.80 3ngbG1 ASN 279 HB3 -0.08 0.12 0.19 -0.04 2.79 2.97 3ngbG1 ASN 279 HD21 -0.06 0.01 -0.06 -0.04 7.03 6.89 3ngbG1 ASN 279 HD22 -0.07 0.03 -0.03 -0.04 7.74 7.63 3ngbG1 ASN 280 H -0.04 0.18 0.12 -0.55 8.53 8.25 3ngbG1 ASN 280 HA -0.05 0.17 0.27 -0.75 4.76 4.40 3ngbG1 ASN 280 HB2 -0.09 0.29 0.11 -0.04 2.88 3.15 3ngbG1 ASN 280 HB3 -0.07 0.05 -0.01 -0.04 2.79 2.71 3ngbG1 ASN 280 HD21 -0.04 -0.04 0.00 -0.04 7.03 6.91 3ngbG1 ASN 280 HD22 -0.06 0.03 0.03 -0.04 7.74 7.70 3ngbG1 ALA 281 H -0.06 -0.02 -0.49 -0.55 8.40 7.29 3ngbG1 ALA 281 HA -0.05 0.17 0.62 -0.75 4.34 4.32 3ngbG1 ALA 281 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.33 3ngbG1 LYS 282 H -0.10 0.45 -0.22 -0.55 8.42 8.00 3ngbG1 LYS 282 HA -0.19 0.02 0.78 -0.75 4.32 4.18 3ngbG1 LYS 282 HB2 -0.19 0.26 0.18 -0.04 1.87 2.08 3ngbG1 LYS 282 HB3 -0.42 -0.15 0.08 -0.04 1.79 1.26 3ngbG1 LYS 282 HG2 -0.13 -0.08 -0.02 -0.04 1.46 1.18 3ngbG1 LYS 282 HG3 -0.20 -0.04 -0.01 -0.04 1.46 1.17 3ngbG1 LYS 282 HD2 -0.31 -0.04 0.01 -0.04 1.69 1.30 3ngbG1 LYS 282 HD3 -0.16 0.06 -0.13 -0.04 1.68 1.40 3ngbG1 LYS 282 HE2 -0.10 -0.03 -0.07 -0.04 2.99 2.76 3ngbG1 LYS 282 HE3 -0.14 0.01 -0.06 -0.04 2.99 2.76 3ngbG1 THR 283 H -0.14 0.04 0.17 -0.55 8.28 7.80 3ngbG1 THR 283 HA -0.02 0.15 0.41 -0.75 4.39 4.18 3ngbG1 THR 283 HB 0.04 0.02 0.14 -0.04 4.32 4.48 3ngbG1 THR 283 HG23 -0.01 -0.01 0.09 -0.04 1.22 1.25 3ngbG1 ILE 284 H 0.06 0.64 0.40 -0.55 8.25 8.80 3ngbG1 ILE 284 HA 0.10 0.32 1.12 -0.75 4.18 4.96 3ngbG1 ILE 284 HB 0.13 -0.13 0.06 -0.04 1.89 1.90 3ngbG1 ILE 284 HG12 0.08 0.03 -0.14 -0.04 1.49 1.42 3ngbG1 ILE 284 HG13 0.08 0.05 -0.16 -0.04 1.21 1.14 3ngbG1 ILE 284 HG23 0.08 0.01 -0.23 -0.04 0.93 0.75 3ngbG1 ILE 284 HD13 0.32 -0.01 -0.13 -0.04 0.88 1.02 3ngbG1 ILE 285 H 0.18 0.72 0.28 -0.55 8.25 8.89 3ngbG1 ILE 285 HA 0.08 0.22 1.10 -0.75 4.18 4.83 3ngbG1 ILE 285 HB 0.06 -0.02 0.13 -0.04 1.89 2.01 3ngbG1 ILE 285 HG12 0.09 -0.00 -0.15 -0.04 1.49 1.39 3ngbG1 ILE 285 HG13 0.32 -0.05 -0.29 -0.04 1.21 1.14 3ngbG1 ILE 285 HG23 -0.03 -0.00 -0.22 -0.04 0.93 0.63 3ngbG1 ILE 285 HD13 -0.07 -0.02 -0.12 -0.04 0.88 0.63 3ngbG1 VAL 286 H 0.06 0.82 0.33 -0.55 8.24 8.90 3ngbG1 VAL 286 HA 0.01 0.15 0.80 -0.75 4.13 4.34 3ngbG1 VAL 286 HB 0.04 -0.12 0.18 -0.04 2.12 2.18 3ngbG1 VAL 286 HG13 -0.01 -0.00 -0.22 -0.04 0.97 0.69 3ngbG1 VAL 286 HG23 0.03 0.02 -0.11 -0.04 0.95 0.85 3ngbG1 HIS 287 H 0.06 0.57 0.27 -0.55 8.41 8.76 3ngbG1 HIS 287 HA -0.04 0.21 1.02 -0.75 4.63 5.06 3ngbG1 HIS 287 HB2 -0.14 0.05 0.08 -0.04 3.26 3.22 3ngbG1 HIS 287 HB3 -0.11 -0.14 0.25 -0.04 3.20 3.16 3ngbG1 HIS 287 HD2 -0.03 -0.04 0.08 -0.04 6.97 6.93 3ngbG1 HIS 287 HE1 0.08 -0.00 -0.34 -0.04 7.75 7.44 3ngbG1 LEU 288 H -0.10 0.48 0.17 -0.55 8.37 8.37 3ngbG1 LEU 288 HA -0.10 -0.00 0.45 -0.75 4.35 3.94 3ngbG1 LEU 288 HB2 -0.09 0.06 -0.10 -0.04 1.64 1.47 3ngbG1 LEU 288 HB3 -0.10 0.00 0.00 -0.04 1.64 1.50 3ngbG1 LEU 288 HG -0.03 0.03 -0.30 -0.04 1.64 1.29 3ngbG1 LEU 288 HD13 -0.02 0.04 -0.22 -0.04 0.93 0.69 3ngbG1 LEU 288 HD23 -0.13 -0.01 -0.20 -0.04 0.89 0.51 3ngbG1 ASN 289 H -0.10 0.11 0.12 -0.55 8.53 8.11 3ngbG1 ASN 289 HA -0.13 0.17 0.82 -0.75 4.76 4.87 3ngbG1 ASN 289 HB2 -0.05 0.23 -0.07 -0.04 2.88 2.95 3ngbG1 ASN 289 HB3 -0.06 -0.04 -0.42 -0.04 2.79 2.23 3ngbG1 ASN 289 HD21 -0.04 -0.06 0.06 -0.04 7.03 6.95 3ngbG1 ASN 289 HD22 -0.03 0.39 0.07 -0.04 7.74 8.13 3ngbG1 LYS 290 H -0.08 0.06 -0.16 -0.55 8.42 7.68 3ngbG1 LYS 290 HA -0.04 0.14 0.72 -0.75 4.32 4.39 3ngbG1 LYS 290 HB2 -0.05 0.06 -0.13 -0.04 1.87 1.71 3ngbG1 LYS 290 HB3 -0.06 -0.06 0.08 -0.04 1.79 1.70 3ngbG1 LYS 290 HG2 -0.03 0.09 -0.21 -0.04 1.46 1.27 3ngbG1 LYS 290 HG3 -0.03 0.01 0.03 -0.04 1.46 1.44 3ngbG1 LYS 290 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.61 3ngbG1 LYS 290 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.54 3ngbG1 LYS 290 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3ngbG1 LYS 290 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 3ngbG1 SER 291 H -0.03 0.13 0.02 -0.55 8.46 8.03 3ngbG1 SER 291 HA -0.00 0.29 0.45 -0.75 4.49 4.47 3ngbG1 SER 291 HB2 0.00 -0.07 -0.17 -0.04 3.95 3.68 3ngbG1 SER 291 HB3 -0.02 0.04 -0.08 -0.04 3.93 3.83 3ngbG1 VAL 292 H 0.08 0.44 0.28 -0.55 8.24 8.49 3ngbG1 VAL 292 HA 0.06 0.14 0.95 -0.75 4.13 4.53 3ngbG1 VAL 292 HB 0.40 -0.00 0.13 -0.04 2.12 2.61 3ngbG1 VAL 292 HG13 0.26 -0.01 -0.13 -0.04 0.97 1.05 3ngbG1 VAL 292 HG23 0.12 0.04 -0.12 -0.04 0.95 0.94 3ngbG1 GLU 293 H 0.02 0.12 0.15 -0.55 8.60 8.35 3ngbG1 GLU 293 HA -0.03 0.22 0.65 -0.75 4.29 4.38 3ngbG1 GLU 293 HB2 -0.01 0.01 0.06 -0.04 2.09 2.10 3ngbG1 GLU 293 HB3 -0.01 -0.07 0.15 -0.04 1.99 2.01 3ngbG1 GLU 293 HG2 -0.04 -0.03 -0.30 -0.04 2.34 1.93 3ngbG1 GLU 293 HG3 -0.04 0.10 -0.05 -0.04 2.34 2.31 3ngbG1 ILE 294 H -0.08 0.62 0.40 -0.55 8.25 8.63 3ngbG1 ILE 294 HA -0.12 0.24 1.00 -0.75 4.18 4.54 3ngbG1 ILE 294 HB -0.20 0.04 -0.06 -0.04 1.89 1.62 3ngbG1 ILE 294 HG12 -0.14 -0.05 -0.29 -0.04 1.49 0.97 3ngbG1 ILE 294 HG13 -0.15 0.00 -0.17 -0.04 1.21 0.85 3ngbG1 ILE 294 HG23 -0.17 0.01 0.02 -0.04 0.93 0.74 3ngbG1 ILE 294 HD13 -0.13 0.01 -0.13 -0.04 0.88 0.58 3ngbG1 ASN 295 H -0.07 0.55 0.18 -0.55 8.53 8.65 3ngbG1 ASN 295 HA -0.08 0.17 0.85 -0.75 4.76 4.95 3ngbG1 ASN 295 HB2 -0.04 -0.02 -0.02 -0.04 2.88 2.76 3ngbG1 ASN 295 HB3 -0.02 0.01 0.27 -0.04 2.79 3.01 3ngbG1 ASN 295 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 3ngbG1 ASN 295 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 3ngbG1 CYS 296 H -0.13 0.40 0.16 -0.55 8.50 8.38 3ngbG1 CYS 296 HA -0.05 0.15 0.82 -0.75 4.58 4.75 3ngbG1 CYS 296 HB2 -0.15 0.04 0.12 -0.04 2.97 2.94 3ngbG1 CYS 296 HB3 0.03 0.03 -0.06 -0.04 2.97 2.94 3ngbG1 THR 297 H -0.19 0.74 0.50 -0.55 8.28 8.79 3ngbG1 THR 297 HA -0.07 0.27 1.00 -0.75 4.39 4.84 3ngbG1 THR 297 HB -0.13 -0.02 -0.26 -0.04 4.32 3.88 3ngbG1 THR 297 HG23 -0.54 0.01 -0.04 -0.04 1.22 0.61 3ngbG1 ARG 298 H 0.00 0.49 0.18 -0.55 8.46 8.58 3ngbG1 ARG 298 HA -0.04 0.16 0.93 -0.75 4.34 4.63 3ngbG1 ARG 298 HB2 0.14 -0.08 -0.06 -0.04 1.90 1.87 3ngbG1 ARG 298 HB3 0.07 -0.08 0.26 -0.04 1.80 2.01 3ngbG1 ARG 298 HG2 0.01 0.13 0.03 -0.04 1.67 1.79 3ngbG1 ARG 298 HG3 -0.06 -0.01 -0.18 -0.04 1.67 1.37 3ngbG1 ARG 298 HD2 -0.04 0.40 0.06 -0.04 3.22 3.60 3ngbG1 ARG 298 HD3 -0.03 -0.11 0.03 -0.04 3.22 3.07 3ngbG1 PRO 299 HA 0.03 -0.09 0.31 -0.51 4.44 4.18 3ngbG1 PRO 299 HB2 0.09 0.04 -0.06 -0.04 2.28 2.31 3ngbG1 PRO 299 HB3 0.09 0.02 0.01 -0.04 2.02 2.09 3ngbG1 PRO 299 HG2 0.35 0.05 -0.01 -0.04 2.03 2.39 3ngbG1 PRO 299 HG3 0.18 -0.00 -0.00 -0.04 2.03 2.16 3ngbG1 PRO 299 HD2 0.10 0.21 0.13 -0.04 3.68 4.08 3ngbG1 PRO 299 HD3 -0.22 0.13 -0.18 -0.04 3.65 3.34 3ngbG1 SER 300 H 0.02 0.02 0.10 -0.55 8.46 8.06 3ngbG1 SER 300 HA 0.02 0.15 0.52 -0.75 4.49 4.43 3ngbG1 SER 300 HB2 0.02 0.02 0.02 -0.04 3.95 3.97 3ngbG1 SER 300 HB3 0.02 -0.15 -0.07 -0.04 3.93 3.68 3ngbG1 ASN 301 H 0.02 0.18 0.11 -0.55 8.53 8.29 3ngbG1 ASN 301 HA 0.02 0.05 0.18 -0.75 4.76 4.25 3ngbG1 ASN 301 HB2 0.02 0.21 -0.01 -0.04 2.88 3.05 3ngbG1 ASN 301 HB3 0.01 0.01 0.06 -0.04 2.79 2.84 3ngbG1 ASN 301 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.93 3ngbG1 ASN 301 HD22 0.01 0.03 -0.07 -0.04 7.74 7.67 3ngbG1 GLY 324 HA2 0.01 -0.05 0.19 -0.51 4.01 3.64 3ngbG1 GLY 324 HA3 0.01 -0.04 0.21 -0.51 4.01 3.69 3ngbG1 ASP 325 H 0.01 0.24 0.17 -0.55 8.40 8.28 3ngbG1 ASP 325 HA 0.00 0.17 0.91 -0.75 4.63 4.96 3ngbG1 ASP 325 HB2 0.00 0.08 -0.11 -0.04 2.71 2.64 3ngbG1 ASP 325 HB3 0.00 -0.06 0.13 -0.04 2.70 2.74 3ngbG1 ILE 326 H -0.00 0.19 0.18 -0.55 8.25 8.06 3ngbG1 ILE 326 HA 0.00 0.17 0.50 -0.75 4.18 4.09 3ngbG1 ILE 326 HB -0.01 0.10 0.11 -0.04 1.89 2.06 3ngbG1 ILE 326 HG12 -0.01 -0.11 0.11 -0.04 1.49 1.45 3ngbG1 ILE 326 HG13 -0.01 0.06 -0.22 -0.04 1.21 0.99 3ngbG1 ILE 326 HG23 0.00 -0.01 0.04 -0.04 0.93 0.92 3ngbG1 ILE 326 HD13 -0.00 0.03 -0.00 -0.04 0.88 0.86 3ngbG1 ARG 327 H -0.02 -0.07 -0.28 -0.55 8.46 7.54 3ngbG1 ARG 327 HA -0.06 0.19 0.59 -0.75 4.34 4.30 3ngbG1 ARG 327 HB2 -0.02 -0.03 0.06 -0.04 1.90 1.86 3ngbG1 ARG 327 HB3 -0.04 0.03 0.09 -0.04 1.80 1.84 3ngbG1 ARG 327 HG2 -0.02 -0.11 0.08 -0.04 1.67 1.58 3ngbG1 ARG 327 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.66 3ngbG1 ARG 327 HD2 -0.03 0.25 0.13 -0.04 3.22 3.53 3ngbG1 ARG 327 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 3ngbG1 LYS 328 H -0.01 0.09 -0.14 -0.55 8.42 7.82 3ngbG1 LYS 328 HA -0.01 0.08 0.56 -0.75 4.32 4.21 3ngbG1 LYS 328 HB2 0.05 0.09 0.13 -0.04 1.87 2.10 3ngbG1 LYS 328 HB3 0.02 -0.09 0.13 -0.04 1.79 1.81 3ngbG1 LYS 328 HG2 0.03 -0.10 0.10 -0.04 1.46 1.44 3ngbG1 LYS 328 HG3 0.02 0.29 0.22 -0.04 1.46 1.95 3ngbG1 LYS 328 HD2 0.07 -0.03 0.01 -0.04 1.69 1.69 3ngbG1 LYS 328 HD3 0.10 0.05 -0.29 -0.04 1.68 1.50 3ngbG1 LYS 328 HE2 0.09 0.08 -0.05 -0.04 2.99 3.07 3ngbG1 LYS 328 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.93 3ngbG1 ALA 329 H 0.04 0.48 0.19 -0.55 8.40 8.56 3ngbG1 ALA 329 HA 0.09 0.15 0.73 -0.75 4.34 4.54 3ngbG1 ALA 329 HB3 0.04 0.05 -0.04 -0.04 1.41 1.42 3ngbG1 TYR 330 H -0.14 0.67 0.43 -0.55 8.29 8.69 3ngbG1 TYR 330 HA 0.09 0.13 0.73 -0.75 4.56 4.76 3ngbG1 TYR 330 HB2 0.04 -0.04 0.02 -0.04 3.06 3.04 3ngbG1 TYR 330 HB3 0.04 0.12 -0.02 -0.04 2.98 3.08 3ngbG1 TYR 330 HD2 0.03 -0.01 -0.32 -0.04 7.15 6.81 3ngbG1 TYR 330 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.75 3ngbG1 CYS 331 H 0.18 0.46 0.32 -0.55 8.50 8.91 3ngbG1 CYS 331 HA 0.02 0.28 0.92 -0.75 4.58 5.04 3ngbG1 CYS 331 HB2 0.06 -0.02 0.05 -0.04 2.97 3.01 3ngbG1 CYS 331 HB3 -0.02 -0.02 -0.18 -0.04 2.97 2.72 3ngbG1 GLU 332 H 0.01 0.46 0.12 -0.55 8.60 8.65 3ngbG1 GLU 332 HA 0.02 0.32 0.99 -0.75 4.29 4.86 3ngbG1 GLU 332 HB2 0.03 0.01 0.15 -0.04 2.09 2.23 3ngbG1 GLU 332 HB3 0.03 -0.03 -0.07 -0.04 1.99 1.88 3ngbG1 GLU 332 HG2 0.13 0.01 -0.17 -0.04 2.34 2.27 3ngbG1 GLU 332 HG3 0.26 0.01 -0.18 -0.04 2.34 2.39 3ngbG1 ILE 333 H -0.07 0.63 0.32 -0.55 8.25 8.58 3ngbG1 ILE 333 HA -0.09 0.29 1.05 -0.75 4.18 4.68 3ngbG1 ILE 333 HB -0.29 0.00 0.07 -0.04 1.89 1.64 3ngbG1 ILE 333 HG12 -0.48 0.03 -0.11 -0.04 1.49 0.89 3ngbG1 ILE 333 HG13 -0.21 0.02 -0.18 -0.04 1.21 0.80 3ngbG1 ILE 333 HG23 -0.30 0.03 -0.17 -0.04 0.93 0.46 3ngbG1 ILE 333 HD13 -0.19 -0.02 -0.27 -0.04 0.88 0.35 3ngbG1 ASN 334 H -0.01 0.28 0.16 -0.55 8.53 8.41 3ngbG1 ASN 334 HA 0.01 0.10 0.63 -0.75 4.76 4.74 3ngbG1 ASN 334 HB2 0.01 0.09 0.18 -0.04 2.88 3.12 3ngbG1 ASN 334 HB3 0.04 -0.00 0.27 -0.04 2.79 3.06 3ngbG1 ASN 334 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 3ngbG1 ASN 334 HD22 0.01 0.07 0.06 -0.04 7.74 7.84 3ngbG1 GLY 335 H 0.01 0.33 0.54 -0.55 8.43 8.76 3ngbG1 GLY 335 HA2 0.10 0.03 0.32 -0.51 4.01 3.94 3ngbG1 GLY 335 HA3 0.04 0.20 0.35 -0.51 4.01 4.09 3ngbG1 THR 336 H 0.04 0.22 -0.12 -0.55 8.28 7.86 3ngbG1 THR 336 HA 0.03 0.09 0.44 -0.75 4.39 4.19 3ngbG1 THR 336 HB 0.02 -0.04 0.09 -0.04 4.32 4.35 3ngbG1 THR 336 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 3ngbG1 LYS 337 H 0.05 0.11 -0.14 -0.55 8.42 7.88 3ngbG1 LYS 337 HA 0.01 0.09 0.46 -0.75 4.32 4.12 3ngbG1 LYS 337 HB2 0.03 -0.04 0.11 -0.04 1.87 1.93 3ngbG1 LYS 337 HB3 0.06 0.06 0.14 -0.04 1.79 2.01 3ngbG1 LYS 337 HG2 0.03 0.03 -0.07 -0.04 1.46 1.40 3ngbG1 LYS 337 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 3ngbG1 LYS 337 HD2 0.02 -0.02 0.05 -0.04 1.69 1.69 3ngbG1 LYS 337 HD3 0.04 -0.07 0.07 -0.04 1.68 1.68 3ngbG1 LYS 337 HE2 0.02 0.09 -0.00 -0.04 2.99 3.06 3ngbG1 LYS 337 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 3ngbG1 TRP 338 H 0.21 0.46 -0.17 -0.55 7.97 7.92 3ngbG1 TRP 338 HA -0.08 0.07 0.51 -0.75 4.62 4.36 3ngbG1 TRP 338 HB2 -0.10 -0.04 -0.03 -0.04 3.23 3.02 3ngbG1 TRP 338 HB3 -0.09 0.02 0.08 -0.04 3.23 3.19 3ngbG1 TRP 338 HD1 -0.17 0.01 -0.11 -0.04 7.22 6.91 3ngbG1 TRP 338 HE1 -0.51 0.47 0.08 -0.04 10.20 10.19 3ngbG1 TRP 338 HE3 -0.12 -0.04 -0.03 -0.04 7.59 7.37 3ngbG1 TRP 338 HZ2 -0.69 0.05 -0.06 -0.04 7.44 6.70 3ngbG1 TRP 338 HZ3 -0.12 0.00 -0.03 -0.04 7.13 6.94 3ngbG1 TRP 338 HH2 -0.17 0.01 -0.07 -0.04 7.19 6.92 3ngbG1 ASN 339 H 0.14 0.71 0.09 -0.55 8.53 8.92 3ngbG1 ASN 339 HA -0.19 0.01 0.40 -0.75 4.76 4.22 3ngbG1 ASN 339 HB2 0.03 0.03 0.15 -0.04 2.88 3.05 3ngbG1 ASN 339 HB3 -0.00 0.24 0.13 -0.04 2.79 3.11 3ngbG1 ASN 339 HD21 0.14 -0.03 -0.10 -0.04 7.03 6.99 3ngbG1 ASN 339 HD22 0.03 -0.02 -0.12 -0.04 7.74 7.58 3ngbG1 LYS 340 H -0.05 0.28 -0.48 -0.55 8.42 7.61 3ngbG1 LYS 340 HA -0.06 0.07 0.56 -0.75 4.32 4.13 3ngbG1 LYS 340 HB2 -0.05 0.10 0.14 -0.04 1.87 2.03 3ngbG1 LYS 340 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.67 3ngbG1 LYS 340 HG2 -0.02 0.16 0.12 -0.04 1.46 1.69 3ngbG1 LYS 340 HG3 -0.02 -0.07 0.02 -0.04 1.46 1.35 3ngbG1 LYS 340 HD2 -0.03 0.01 0.04 -0.04 1.69 1.67 3ngbG1 LYS 340 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.58 3ngbG1 LYS 340 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 3ngbG1 LYS 340 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 3ngbG1 VAL 341 H -0.20 0.40 -0.12 -0.55 8.24 7.77 3ngbG1 VAL 341 HA -0.16 0.03 0.50 -0.75 4.13 3.74 3ngbG1 VAL 341 HB -0.42 0.11 0.21 -0.04 2.12 1.99 3ngbG1 VAL 341 HG13 -0.26 -0.01 -0.07 -0.04 0.97 0.58 3ngbG1 VAL 341 HG23 -0.10 0.07 0.08 -0.04 0.95 0.95 3ngbG1 LEU 342 H -0.54 0.69 -0.01 -0.55 8.37 7.95 3ngbG1 LEU 342 HA -0.41 0.01 0.42 -0.75 4.35 3.61 3ngbG1 LEU 342 HB2 -1.12 0.11 0.05 -0.04 1.64 0.64 3ngbG1 LEU 342 HB3 -0.37 0.07 -0.02 -0.04 1.64 1.28 3ngbG1 LEU 342 HG -0.32 -0.05 -0.02 -0.04 1.64 1.21 3ngbG1 LEU 342 HD13 -0.56 -0.02 -0.03 -0.04 0.93 0.28 3ngbG1 LEU 342 HD23 -0.36 0.00 -0.04 -0.04 0.89 0.46 3ngbG1 LYS 343 H -0.16 0.38 -0.44 -0.55 8.42 7.64 3ngbG1 LYS 343 HA -0.02 0.04 0.58 -0.75 4.32 4.17 3ngbG1 LYS 343 HB2 -0.04 0.21 0.27 -0.04 1.87 2.27 3ngbG1 LYS 343 HB3 -0.06 0.10 0.17 -0.04 1.79 1.96 3ngbG1 LYS 343 HG2 -0.02 -0.09 -0.10 -0.04 1.46 1.21 3ngbG1 LYS 343 HG3 -0.00 -0.02 0.13 -0.04 1.46 1.52 3ngbG1 LYS 343 HD2 -0.01 -0.09 0.03 -0.04 1.69 1.59 3ngbG1 LYS 343 HD3 -0.01 0.16 0.10 -0.04 1.68 1.89 3ngbG1 LYS 343 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.86 3ngbG1 LYS 343 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.84 3ngbG1 GLN 344 H -0.10 0.34 -0.26 -0.55 8.47 7.91 3ngbG1 GLN 344 HA -0.04 0.07 0.56 -0.75 4.36 4.19 3ngbG1 GLN 344 HB2 -0.09 0.17 0.15 -0.04 2.15 2.34 3ngbG1 GLN 344 HB3 -0.05 -0.07 0.08 -0.04 2.02 1.94 3ngbG1 GLN 344 HG2 -0.04 -0.04 0.05 -0.04 2.40 2.32 3ngbG1 GLN 344 HG3 -0.07 0.26 0.14 -0.04 2.39 2.68 3ngbG1 GLN 344 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.84 3ngbG1 GLN 344 HE22 -0.04 0.00 -0.01 -0.04 7.69 7.61 3ngbG1 VAL 345 H -0.09 0.30 -0.37 -0.55 8.24 7.52 3ngbG1 VAL 345 HA -0.04 0.04 0.42 -0.75 4.13 3.79 3ngbG1 VAL 345 HB -0.03 0.23 0.13 -0.04 2.12 2.41 3ngbG1 VAL 345 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 3ngbG1 VAL 345 HG23 -0.14 0.05 -0.05 -0.04 0.95 0.78 3ngbG1 THR 346 H 0.02 0.47 -0.14 -0.55 8.28 8.08 3ngbG1 THR 346 HA -0.07 0.00 0.39 -0.75 4.39 3.96 3ngbG1 THR 346 HB 0.00 -0.04 0.09 -0.04 4.32 4.33 3ngbG1 THR 346 HG23 0.19 0.08 0.04 -0.04 1.22 1.48 3ngbG1 GLU 347 H -0.01 0.22 -0.64 -0.55 8.60 7.62 3ngbG1 GLU 347 HA 0.01 0.04 0.49 -0.75 4.29 4.07 3ngbG1 GLU 347 HB2 -0.01 0.13 0.19 -0.04 2.09 2.36 3ngbG1 GLU 347 HB3 -0.01 0.05 0.01 -0.04 1.99 2.00 3ngbG1 GLU 347 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 3ngbG1 GLU 347 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 3ngbG1 LYS 348 H 0.00 0.36 -0.14 -0.55 8.42 8.08 3ngbG1 LYS 348 HA 0.05 0.06 0.53 -0.75 4.32 4.21 3ngbG1 LYS 348 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 3ngbG1 LYS 348 HB3 0.05 -0.07 -0.03 -0.04 1.79 1.70 3ngbG1 LYS 348 HG2 -0.00 0.08 0.04 -0.04 1.46 1.54 3ngbG1 LYS 348 HG3 0.00 -0.09 -0.03 -0.04 1.46 1.31 3ngbG1 LYS 348 HD2 0.03 0.02 -0.00 -0.04 1.69 1.69 3ngbG1 LYS 348 HD3 0.01 -0.09 0.01 -0.04 1.68 1.58 3ngbG1 LYS 348 HE2 0.05 0.37 0.09 -0.04 2.99 3.46 3ngbG1 LYS 348 HE3 0.13 -0.02 0.07 -0.04 2.99 3.12 3ngbG1 LEU 349 H 0.01 0.33 -0.29 -0.55 8.37 7.87 3ngbG1 LEU 349 HA 0.12 -0.02 0.46 -0.75 4.35 4.16 3ngbG1 LEU 349 HB2 -0.12 0.05 0.09 -0.04 1.64 1.62 3ngbG1 LEU 349 HB3 -0.12 -0.08 -0.07 -0.04 1.64 1.33 3ngbG1 LEU 349 HG -0.14 0.17 -0.08 -0.04 1.64 1.54 3ngbG1 LEU 349 HD13 -0.79 -0.04 -0.19 -0.04 0.93 -0.13 3ngbG1 LEU 349 HD23 -0.18 -0.02 -0.11 -0.04 0.89 0.54 3ngbG1 LYS 350 H 0.07 0.37 -0.24 -0.55 8.42 8.07 3ngbG1 LYS 350 HA 0.16 0.04 0.51 -0.75 4.32 4.28 3ngbG1 LYS 350 HB2 0.04 0.17 0.06 -0.04 1.87 2.10 3ngbG1 LYS 350 HB3 0.05 -0.04 0.20 -0.04 1.79 1.96 3ngbG1 LYS 350 HG2 0.07 0.15 -0.00 -0.04 1.46 1.63 3ngbG1 LYS 350 HG3 0.04 0.23 0.15 -0.04 1.46 1.84 3ngbG1 LYS 350 HD2 0.02 -0.04 0.04 -0.04 1.69 1.67 3ngbG1 LYS 350 HD3 0.03 -0.07 0.03 -0.04 1.68 1.63 3ngbG1 LYS 350 HE2 0.03 0.13 -0.02 -0.04 2.99 3.09 3ngbG1 LYS 350 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 3ngbG1 GLU 351 H 0.03 0.56 0.08 -0.55 8.60 8.72 3ngbG1 GLU 351 HA -0.05 -0.08 0.32 -0.75 4.29 3.73 3ngbG1 GLU 351 HB2 -0.04 -0.05 -0.14 -0.04 2.09 1.82 3ngbG1 GLU 351 HB3 -0.05 0.49 0.13 -0.04 1.99 2.52 3ngbG1 GLU 351 HG2 -0.27 -0.00 -0.07 -0.04 2.34 1.96 3ngbG1 GLU 351 HG3 -0.11 -0.10 0.06 -0.04 2.34 2.16 3ngbG1 HIS 352 H 0.06 0.52 -1.36 -0.55 8.41 7.09 3ngbG1 HIS 352 HA -0.20 0.09 0.82 -0.75 4.63 4.59 3ngbG1 HIS 352 HB2 -0.27 0.30 0.06 -0.04 3.26 3.31 3ngbG1 HIS 352 HB3 -0.70 -0.13 -0.03 -0.04 3.20 2.30 3ngbG1 HIS 352 HD2 -0.16 -0.10 0.05 -0.04 6.97 6.71 3ngbG1 HIS 352 HE1 -0.04 -0.07 0.06 -0.04 7.75 7.66 3ngbG1 PHE 353 H 0.15 0.30 -0.08 -0.55 8.34 8.16 3ngbG1 PHE 353 HA 0.05 0.17 0.77 -0.75 4.62 4.86 3ngbG1 PHE 353 HB2 0.10 0.07 0.04 -0.04 3.15 3.31 3ngbG1 PHE 353 HB3 0.06 -0.06 0.05 -0.04 3.06 3.06 3ngbG1 PHE 353 HD2 0.10 0.24 -0.03 -0.04 7.28 7.54 3ngbG1 PHE 353 HE2 0.08 0.05 -0.11 -0.04 7.38 7.36 3ngbG1 PHE 353 HZ 0.13 -0.02 -0.09 -0.04 7.32 7.30 3ngbG1 ASN 354 H 0.03 0.21 -0.47 -0.55 8.53 7.76 3ngbG1 ASN 354 HA 0.02 0.08 0.22 -0.75 4.76 4.32 3ngbG1 ASN 354 HB2 0.07 0.17 0.01 -0.04 2.88 3.09 3ngbG1 ASN 354 HB3 0.03 -0.15 0.20 -0.04 2.79 2.83 3ngbG1 ASN 354 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 3ngbG1 ASN 354 HD22 0.03 -0.00 -0.03 -0.04 7.74 7.69 3ngbG1 ASN 355 H 0.03 0.13 0.13 -0.55 8.53 8.28 3ngbG1 ASN 355 HA 0.04 0.20 0.88 -0.75 4.76 5.12 3ngbG1 ASN 355 HB2 0.02 -0.02 0.09 -0.04 2.88 2.93 3ngbG1 ASN 355 HB3 0.02 0.03 0.19 -0.04 2.79 2.99 3ngbG1 ASN 355 HD21 0.00 -0.00 -0.01 -0.04 7.03 6.98 3ngbG1 ASN 355 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 3ngbG1 LYS 357 H 0.07 0.27 -0.22 -0.55 8.42 7.99 3ngbG1 LYS 357 HA 0.03 0.08 0.32 -0.75 4.32 3.99 3ngbG1 LYS 357 HB2 0.08 0.12 -0.08 -0.04 1.87 1.95 3ngbG1 LYS 357 HB3 0.02 -0.15 -0.20 -0.04 1.79 1.41 3ngbG1 LYS 357 HG2 0.03 -0.02 -0.18 -0.04 1.46 1.24 3ngbG1 LYS 357 HG3 0.06 -0.04 -0.02 -0.04 1.46 1.42 3ngbG1 LYS 357 HD2 0.09 0.04 -0.15 -0.04 1.69 1.63 3ngbG1 LYS 357 HD3 0.00 -0.04 -0.31 -0.04 1.68 1.29 3ngbG1 LYS 357 HE2 0.05 -0.06 -0.11 -0.04 2.99 2.82 3ngbG1 LYS 357 HE3 0.03 0.00 -0.10 -0.04 2.99 2.88 3ngbG1 THR 358 H 0.01 0.35 0.33 -0.55 8.28 8.42 3ngbG1 THR 358 HA 0.02 0.11 0.57 -0.75 4.39 4.33 3ngbG1 THR 358 HB 0.00 -0.07 0.21 -0.04 4.32 4.42 3ngbG1 THR 358 HG23 0.01 0.00 -0.14 -0.04 1.22 1.05 3ngbG1 ILE 359 H 0.01 0.21 0.21 -0.55 8.25 8.13 3ngbG1 ILE 359 HA 0.02 0.10 0.62 -0.75 4.18 4.17 3ngbG1 ILE 359 HB -0.04 0.02 0.18 -0.04 1.89 2.02 3ngbG1 ILE 359 HG12 -0.10 -0.03 -0.06 -0.04 1.49 1.25 3ngbG1 ILE 359 HG13 0.07 -0.03 -0.11 -0.04 1.21 1.10 3ngbG1 ILE 359 HG23 -0.34 -0.03 -0.23 -0.04 0.93 0.29 3ngbG1 ILE 359 HD13 0.09 -0.00 -0.26 -0.04 0.88 0.67 3ngbG1 ILE 360 H -0.04 0.61 0.38 -0.55 8.25 8.65 3ngbG1 ILE 360 HA 0.02 0.10 0.88 -0.75 4.18 4.43 3ngbG1 ILE 360 HB 0.04 0.03 0.05 -0.04 1.89 1.97 3ngbG1 ILE 360 HG12 -0.04 0.28 0.11 -0.04 1.49 1.81 3ngbG1 ILE 360 HG13 -0.03 -0.08 0.01 -0.04 1.21 1.06 3ngbG1 ILE 360 HG23 0.02 -0.01 -0.25 -0.04 0.93 0.65 3ngbG1 ILE 360 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 3ngbG1 PHE 361 H 0.29 0.10 0.16 -0.55 8.34 8.34 3ngbG1 PHE 361 HA 0.09 0.22 0.97 -0.75 4.62 5.15 3ngbG1 PHE 361 HB2 0.17 0.05 0.08 -0.04 3.15 3.41 3ngbG1 PHE 361 HB3 0.06 0.06 0.09 -0.04 3.06 3.22 3ngbG1 PHE 361 HD2 0.04 0.02 -0.11 -0.04 7.28 7.19 3ngbG1 PHE 361 HE2 -0.00 0.01 -0.14 -0.04 7.38 7.21 3ngbG1 PHE 361 HZ -0.07 -0.02 -0.15 -0.04 7.32 7.04 3ngbG1 GLN 362 H 0.13 0.69 0.46 -0.55 8.47 9.21 3ngbG1 GLN 362 HA 0.10 0.07 0.64 -0.75 4.36 4.41 3ngbG1 GLN 362 HB2 0.01 -0.02 -0.04 -0.04 2.15 2.05 3ngbG1 GLN 362 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 3ngbG1 GLN 362 HG2 0.05 0.12 -0.53 -0.04 2.40 2.00 3ngbG1 GLN 362 HG3 0.00 -0.08 -0.12 -0.04 2.39 2.16 3ngbG1 GLN 362 HE21 0.05 -0.12 0.09 -0.04 6.97 6.95 3ngbG1 GLN 362 HE22 0.08 0.37 0.28 -0.04 7.69 8.38 3ngbG1 PRO 363 HA 0.01 0.08 0.52 -0.51 4.44 4.54 3ngbG1 PRO 363 HB2 0.04 0.14 0.04 -0.04 2.28 2.46 3ngbG1 PRO 363 HB3 0.06 -0.07 0.14 -0.04 2.02 2.11 3ngbG1 PRO 363 HG2 0.03 0.05 0.04 -0.04 2.03 2.12 3ngbG1 PRO 363 HG3 0.05 -0.02 0.08 -0.04 2.03 2.09 3ngbG1 PRO 363 HD2 0.05 0.07 0.25 -0.04 3.68 4.01 3ngbG1 PRO 363 HD3 0.08 0.12 0.16 -0.04 3.65 3.97 3ngbG1 PRO 364 HA -0.01 0.03 0.41 -0.51 4.44 4.36 3ngbG1 PRO 364 HB2 0.02 -0.08 0.03 -0.04 2.28 2.21 3ngbG1 PRO 364 HB3 0.01 0.09 0.07 -0.04 2.02 2.14 3ngbG1 PRO 364 HG2 0.04 0.12 0.16 -0.04 2.03 2.30 3ngbG1 PRO 364 HG3 -0.00 0.26 0.14 -0.04 2.03 2.39 3ngbG1 PRO 364 HD2 0.03 0.06 0.25 -0.04 3.68 3.98 3ngbG1 PRO 364 HD3 -0.01 0.08 0.27 -0.04 3.65 3.95 3ngbG1 SER 365 H -0.01 0.13 0.15 -0.55 8.46 8.18 3ngbG1 SER 365 HA -0.00 0.15 0.47 -0.75 4.49 4.36 3ngbG1 SER 365 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.92 3ngbG1 SER 365 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.93 3ngbG1 GLY 366 H 0.00 0.21 -0.16 -0.55 8.43 7.93 3ngbG1 GLY 366 HA2 0.00 0.08 0.22 -0.51 4.01 3.80 3ngbG1 GLY 366 HA3 -0.00 0.06 0.49 -0.51 4.01 4.06 3ngbG1 GLY 367 H 0.00 0.12 0.10 -0.55 8.43 8.11 3ngbG1 GLY 367 HA2 0.00 -0.01 0.30 -0.51 4.01 3.80 3ngbG1 GLY 367 HA3 0.01 0.24 0.85 -0.51 4.01 4.60 3ngbG1 ASP 368 H 0.01 0.13 0.14 -0.55 8.40 8.13 3ngbG1 ASP 368 HA -0.00 0.12 0.50 -0.75 4.63 4.49 3ngbG1 ASP 368 HB2 0.01 0.02 0.08 -0.04 2.71 2.77 3ngbG1 ASP 368 HB3 -0.00 -0.05 0.13 -0.04 2.70 2.74 3ngbG1 LEU 369 H -0.02 0.19 0.16 -0.55 8.37 8.15 3ngbG1 LEU 369 HA 0.04 0.12 0.36 -0.75 4.35 4.11 3ngbG1 LEU 369 HB2 -0.11 -0.03 0.14 -0.04 1.64 1.60 3ngbG1 LEU 369 HB3 -0.18 0.07 -0.08 -0.04 1.64 1.40 3ngbG1 LEU 369 HG -0.04 0.02 -0.01 -0.04 1.64 1.57 3ngbG1 LEU 369 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.84 3ngbG1 LEU 369 HD23 -0.20 0.01 -0.02 -0.04 0.89 0.65 3ngbG1 GLU 370 H 0.05 -0.02 -0.40 -0.55 8.60 7.69 3ngbG1 GLU 370 HA 0.07 0.14 0.41 -0.75 4.29 4.16 3ngbG1 GLU 370 HB2 -0.03 -0.05 -0.03 -0.04 2.09 1.94 3ngbG1 GLU 370 HB3 -0.17 0.05 0.01 -0.04 1.99 1.84 3ngbG1 GLU 370 HG2 -0.25 0.14 0.01 -0.04 2.34 2.20 3ngbG1 GLU 370 HG3 -0.41 0.05 -0.03 -0.04 2.34 1.91 3ngbG1 ILE 371 H 0.06 0.35 -0.48 -0.55 8.25 7.62 3ngbG1 ILE 371 HA 0.06 0.19 0.80 -0.75 4.18 4.48 3ngbG1 ILE 371 HB 0.03 -0.00 0.04 -0.04 1.89 1.91 3ngbG1 ILE 371 HG12 0.02 0.03 -0.25 -0.04 1.49 1.25 3ngbG1 ILE 371 HG13 0.02 -0.16 -0.19 -0.04 1.21 0.84 3ngbG1 ILE 371 HG23 0.02 0.02 -0.19 -0.04 0.93 0.75 3ngbG1 ILE 371 HD13 0.01 0.00 0.03 -0.04 0.88 0.88 3ngbG1 THR 372 H 0.06 0.34 -0.02 -0.55 8.28 8.11 3ngbG1 THR 372 HA 0.05 0.10 0.37 -0.75 4.39 4.15 3ngbG1 THR 372 HB 0.04 -0.02 0.00 -0.04 4.32 4.30 3ngbG1 THR 372 HG23 0.02 0.02 -0.31 -0.04 1.22 0.91 3ngbG1 MET 373 H 0.14 0.19 -0.59 -0.55 8.47 7.65 3ngbG1 MET 373 HA 0.16 0.08 0.87 -0.75 4.52 4.87 3ngbG1 MET 373 HB2 0.29 0.11 -0.13 -0.04 2.15 2.37 3ngbG1 MET 373 HB3 0.22 0.05 -0.20 -0.04 2.03 2.05 3ngbG1 MET 373 HG2 0.12 0.03 -0.24 -0.04 2.63 2.49 3ngbG1 MET 373 HG3 0.11 -0.10 -0.36 -0.04 2.56 2.17 3ngbG1 MET 373 HE3 0.12 -0.03 -0.36 -0.04 2.10 1.80 3ngbG1 HIS 374 H 0.27 0.54 0.26 -0.55 8.41 8.94 3ngbG1 HIS 374 HA 0.14 0.21 0.63 -0.75 4.63 4.86 3ngbG1 HIS 374 HB2 0.12 -0.02 0.12 -0.04 3.26 3.44 3ngbG1 HIS 374 HB3 0.17 -0.10 0.20 -0.04 3.20 3.42 3ngbG1 HIS 374 HD2 -0.01 -0.07 -0.10 -0.04 6.97 6.75 3ngbG1 HIS 374 HE1 -0.02 0.10 -0.03 -0.04 7.75 7.75 3ngbG1 HIS 375 H 0.24 0.23 0.34 -0.55 8.41 8.67 3ngbG1 HIS 375 HA -0.31 0.32 0.92 -0.75 4.63 4.81 3ngbG1 HIS 375 HB2 -0.11 0.03 0.06 -0.04 3.26 3.19 3ngbG1 HIS 375 HB3 -0.04 0.02 0.21 -0.04 3.20 3.35 3ngbG1 HIS 375 HD2 -0.04 -0.06 -0.19 -0.04 6.97 6.63 3ngbG1 HIS 375 HE1 -0.18 -0.02 -0.14 -0.04 7.75 7.36 3ngbG1 PHE 376 H -0.85 0.57 0.35 -0.55 8.34 7.86 3ngbG1 PHE 376 HA -0.27 0.19 0.56 -0.75 4.62 4.34 3ngbG1 PHE 376 HB2 -0.17 0.02 0.07 -0.04 3.15 3.04 3ngbG1 PHE 376 HB3 -0.32 0.07 -0.13 -0.04 3.06 2.64 3ngbG1 PHE 376 HD2 -0.58 0.03 -0.46 -0.04 7.28 6.24 3ngbG1 PHE 376 HE2 -0.41 -0.01 -0.16 -0.04 7.38 6.75 3ngbG1 PHE 376 HZ -0.36 -0.04 -0.14 -0.04 7.32 6.74 3ngbG1 ASN 377 H 0.10 0.26 0.14 -0.55 8.53 8.48 3ngbG1 ASN 377 HA -0.40 0.28 1.03 -0.75 4.76 4.92 3ngbG1 ASN 377 HB2 -0.17 -0.02 -0.08 -0.04 2.88 2.58 3ngbG1 ASN 377 HB3 -0.16 -0.03 0.10 -0.04 2.79 2.66 3ngbG1 ASN 377 HD21 -1.55 0.11 -0.20 -0.04 7.03 5.35 3ngbG1 ASN 377 HD22 -1.12 -0.04 -0.14 -0.04 7.74 6.40 3ngbG1 CYS 378 H -0.20 0.61 0.21 -0.55 8.50 8.57 3ngbG1 CYS 378 HA 0.03 0.15 0.94 -0.75 4.58 4.95 3ngbG1 CYS 378 HB2 -0.02 -0.01 -0.14 -0.04 2.97 2.75 3ngbG1 CYS 378 HB3 -0.54 0.04 0.00 -0.04 2.97 2.43 3ngbG1 ARG 379 H 0.08 0.26 0.17 -0.55 8.46 8.42 3ngbG1 ARG 379 HA 0.07 0.15 0.46 -0.75 4.34 4.26 3ngbG1 ARG 379 HB2 0.00 0.02 -0.39 -0.04 1.90 1.49 3ngbG1 ARG 379 HB3 0.01 0.03 0.26 -0.04 1.80 2.06 3ngbG1 ARG 379 HG2 0.00 0.00 0.05 -0.04 1.67 1.69 3ngbG1 ARG 379 HG3 0.01 -0.02 0.13 -0.04 1.67 1.75 3ngbG1 ARG 379 HD2 0.02 0.05 0.18 -0.04 3.22 3.43 3ngbG1 ARG 379 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.09 3ngbG1 GLY 380 H -0.21 0.05 -0.60 -0.55 8.43 7.12 3ngbG1 GLY 380 HA2 -0.60 -0.06 0.18 -0.51 4.01 3.02 3ngbG1 GLY 380 HA3 -0.19 0.21 0.58 -0.51 4.01 4.10 3ngbG1 GLU 381 H -0.15 0.49 -0.40 -0.55 8.60 7.99 3ngbG1 GLU 381 HA -0.23 0.15 0.67 -0.75 4.29 4.12 3ngbG1 GLU 381 HB2 0.17 0.02 0.01 -0.04 2.09 2.25 3ngbG1 GLU 381 HB3 -0.08 0.02 -0.01 -0.04 1.99 1.87 3ngbG1 GLU 381 HG2 -0.02 0.10 -0.05 -0.04 2.34 2.33 3ngbG1 GLU 381 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 3ngbG1 PHE 382 H 0.01 0.25 0.12 -0.55 8.34 8.17 3ngbG1 PHE 382 HA -0.23 0.11 0.81 -0.75 4.62 4.55 3ngbG1 PHE 382 HB2 0.00 0.18 0.17 -0.04 3.15 3.46 3ngbG1 PHE 382 HB3 0.03 -0.02 -0.05 -0.04 3.06 2.97 3ngbG1 PHE 382 HD2 -0.22 0.04 -0.07 -0.04 7.28 7.00 3ngbG1 PHE 382 HE2 -0.61 -0.01 -0.11 -0.04 7.38 6.61 3ngbG1 PHE 382 HZ -0.11 -0.02 -0.11 -0.04 7.32 7.03 3ngbG1 PHE 383 H -0.33 0.55 0.41 -0.55 8.34 8.42 3ngbG1 PHE 383 HA -0.18 0.20 0.78 -0.75 4.62 4.66 3ngbG1 PHE 383 HB2 -1.78 0.06 0.12 -0.04 3.15 1.51 3ngbG1 PHE 383 HB3 -0.74 -0.05 -0.11 -0.04 3.06 2.12 3ngbG1 PHE 383 HD2 -0.22 0.00 -0.21 -0.04 7.28 6.81 3ngbG1 PHE 383 HE2 -0.09 0.03 -0.20 -0.04 7.38 7.08 3ngbG1 PHE 383 HZ -0.06 0.05 -0.20 -0.04 7.32 7.07 3ngbG1 TYR 384 H 0.10 0.53 0.32 -0.55 8.29 8.69 3ngbG1 TYR 384 HA 0.08 0.23 0.76 -0.75 4.56 4.88 3ngbG1 TYR 384 HB2 0.02 0.01 0.17 -0.04 3.06 3.21 3ngbG1 TYR 384 HB3 0.07 -0.01 -0.07 -0.04 2.98 2.93 3ngbG1 TYR 384 HD2 0.06 0.14 -0.18 -0.04 7.15 7.12 3ngbG1 TYR 384 HE2 -0.02 -0.06 -0.25 -0.04 6.85 6.48 3ngbG1 CYS 385 H 0.18 0.65 0.11 -0.55 8.50 8.90 3ngbG1 CYS 385 HA 0.18 0.19 0.88 -0.75 4.58 5.07 3ngbG1 CYS 385 HB2 0.33 0.03 -0.09 -0.04 2.97 3.20 3ngbG1 CYS 385 HB3 0.32 -0.05 0.00 -0.04 2.97 3.20 3ngbG1 ASN 386 H 0.13 0.67 0.16 -0.55 8.53 8.94 3ngbG1 ASN 386 HA 0.12 0.08 0.71 -0.75 4.76 4.92 3ngbG1 ASN 386 HB2 0.08 0.14 0.20 -0.04 2.88 3.27 3ngbG1 ASN 386 HB3 0.08 -0.02 0.33 -0.04 2.79 3.13 3ngbG1 ASN 386 HD21 0.05 0.00 0.03 -0.04 7.03 7.07 3ngbG1 ASN 386 HD22 0.05 0.06 0.05 -0.04 7.74 7.86 3ngbG1 THR 387 H 0.14 0.30 0.24 -0.55 8.28 8.41 3ngbG1 THR 387 HA 0.05 0.14 0.53 -0.75 4.39 4.36 3ngbG1 THR 387 HB 0.20 -0.02 0.11 -0.04 4.32 4.56 3ngbG1 THR 387 HG23 0.13 0.03 -0.05 -0.04 1.22 1.30 3ngbG1 THR 388 H 0.09 0.14 -0.36 -0.55 8.28 7.61 3ngbG1 THR 388 HA 0.14 0.14 0.35 -0.75 4.39 4.26 3ngbG1 THR 388 HB 0.06 -0.03 0.10 -0.04 4.32 4.42 3ngbG1 THR 388 HG23 0.07 0.01 -0.14 -0.04 1.22 1.12 3ngbG1 GLN 389 H 0.05 0.18 -0.13 -0.55 8.47 8.02 3ngbG1 GLN 389 HA 0.05 0.11 0.42 -0.75 4.36 4.18 3ngbG1 GLN 389 HB2 0.01 0.01 0.13 -0.04 2.15 2.26 3ngbG1 GLN 389 HB3 0.03 0.01 0.07 -0.04 2.02 2.08 3ngbG1 GLN 389 HG2 0.02 -0.03 0.04 -0.04 2.40 2.38 3ngbG1 GLN 389 HG3 -0.02 0.02 -0.20 -0.04 2.39 2.14 3ngbG1 GLN 389 HE21 0.00 0.04 0.12 -0.04 6.97 7.09 3ngbG1 GLN 389 HE22 0.01 -0.01 0.10 -0.04 7.69 7.75 3ngbG1 LEU 390 H 0.02 0.35 -0.80 -0.55 8.37 7.40 3ngbG1 LEU 390 HA -0.23 0.10 0.62 -0.75 4.35 4.08 3ngbG1 LEU 390 HB2 -0.26 -0.08 -0.03 -0.04 1.64 1.23 3ngbG1 LEU 390 HB3 -0.28 0.20 0.01 -0.04 1.64 1.52 3ngbG1 LEU 390 HG -0.98 0.02 0.01 -0.04 1.64 0.66 3ngbG1 LEU 390 HD13 -1.19 -0.01 -0.01 -0.04 0.93 -0.32 3ngbG1 LEU 390 HD23 -0.66 -0.00 -0.06 -0.04 0.89 0.12 3ngbG1 PHE 391 H 0.15 0.35 -0.31 -0.55 8.34 7.98 3ngbG1 PHE 391 HA -0.02 0.18 0.72 -0.75 4.62 4.75 3ngbG1 PHE 391 HB2 0.04 0.08 0.04 -0.04 3.15 3.27 3ngbG1 PHE 391 HB3 -0.02 -0.06 0.09 -0.04 3.06 3.02 3ngbG1 PHE 391 HD2 -0.46 0.09 -0.07 -0.04 7.28 6.79 3ngbG1 PHE 391 HE2 -0.09 -0.04 -0.07 -0.04 7.38 7.14 3ngbG1 PHE 391 HZ 0.07 -0.01 -0.07 -0.04 7.32 7.28 3ngbG1 ASN 392 H 0.09 0.21 -0.35 -0.55 8.53 7.92 3ngbG1 ASN 392 HA 0.12 0.12 0.62 -0.75 4.76 4.86 3ngbG1 ASN 392 HB2 0.07 0.09 0.06 -0.04 2.88 3.05 3ngbG1 ASN 392 HB3 0.06 -0.00 0.06 -0.04 2.79 2.87 3ngbG1 ASN 392 HD21 0.04 0.01 -0.00 -0.04 7.03 7.04 3ngbG1 ASN 392 HD22 0.04 0.07 0.02 -0.04 7.74 7.83 3ngbG1 ASN 393 H 0.12 0.23 0.21 -0.55 8.53 8.54 3ngbG1 ASN 393 HA 0.16 0.13 0.35 -0.75 4.76 4.64 3ngbG1 ASN 393 HB2 0.09 -0.03 0.15 -0.04 2.88 3.05 3ngbG1 ASN 393 HB3 0.09 0.05 0.05 -0.04 2.79 2.94 3ngbG1 ASN 393 HD21 0.15 0.55 0.23 -0.04 7.03 7.92 3ngbG1 ASN 393 HD22 0.11 -0.10 0.15 -0.04 7.74 7.86 3ngbG1 THR 394 H 0.07 0.08 -0.11 -0.55 8.28 7.77 3ngbG1 THR 394 HA 0.04 0.11 0.36 -0.75 4.39 4.15 3ngbG1 THR 394 HB 0.04 -0.03 0.01 -0.04 4.32 4.30 3ngbG1 THR 394 HG23 0.03 0.02 -0.16 -0.04 1.22 1.06 3ngbG1 CYS 395 H 0.05 0.13 -0.38 -0.55 8.50 7.76 3ngbG1 CYS 395 HA 0.03 0.14 0.29 -0.75 4.58 4.29 3ngbG1 CYS 395 HB2 0.05 0.06 -0.03 -0.04 2.97 3.01 3ngbG1 CYS 395 HB3 0.04 -0.01 0.03 -0.04 2.97 2.99 3ngbG1 ILE 396 H 0.05 0.34 -0.67 -0.55 8.25 7.43 3ngbG1 ILE 396 HA 0.01 0.11 0.67 -0.75 4.18 4.21 3ngbG1 ILE 396 HB 0.10 0.11 0.16 -0.04 1.89 2.22 3ngbG1 ILE 396 HG12 0.19 -0.02 -0.09 -0.04 1.49 1.53 3ngbG1 ILE 396 HG13 0.02 -0.03 -0.11 -0.04 1.21 1.05 3ngbG1 ILE 396 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 3ngbG1 ILE 396 HD13 -0.00 0.03 -0.20 -0.04 0.88 0.67 3ngbG1 GLY 397 H 0.03 0.33 -0.16 -0.55 8.43 8.09 3ngbG1 GLY 397 HA2 0.01 0.10 0.65 -0.51 4.01 4.26 3ngbG1 GLY 397 HA3 0.02 -0.01 0.39 -0.51 4.01 3.90 3ngbG1 ASN 404 H 0.01 0.20 -1.12 -0.55 8.53 7.08 3ngbG1 ASN 404 HA 0.01 0.11 0.22 -0.75 4.76 4.33 3ngbG1 ASN 404 HB2 0.00 0.12 -0.40 -0.04 2.88 2.56 3ngbG1 ASN 404 HB3 0.00 -0.11 -0.01 -0.04 2.79 2.64 3ngbG1 ASN 404 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.98 3ngbG1 ASN 404 HD22 -0.00 -0.07 -0.02 -0.04 7.74 7.61 3ngbG1 GLU 405 H 0.01 0.15 0.03 -0.55 8.60 8.25 3ngbG1 GLU 405 HA 0.01 0.11 0.62 -0.75 4.29 4.29 3ngbG1 GLU 405 HB2 0.01 -0.03 0.15 -0.04 2.09 2.17 3ngbG1 GLU 405 HB3 0.01 0.19 0.22 -0.04 1.99 2.37 3ngbG1 GLU 405 HG2 0.02 -0.11 -0.20 -0.04 2.34 2.00 3ngbG1 GLU 405 HG3 0.02 0.05 -0.17 -0.04 2.34 2.20 3ngbG1 THR 406 H 0.01 0.45 -0.63 -0.55 8.28 7.57 3ngbG1 THR 406 HA 0.01 0.05 0.41 -0.75 4.39 4.10 3ngbG1 THR 406 HB 0.00 0.02 0.05 -0.04 4.32 4.35 3ngbG1 THR 406 HG23 0.01 0.06 0.04 -0.04 1.22 1.30 3ngbG1 MET 407 H 0.01 0.14 -0.08 -0.55 8.47 7.99 3ngbG1 MET 407 HA 0.01 0.20 0.63 -0.75 4.52 4.61 3ngbG1 MET 407 HB2 0.01 -0.01 -0.01 -0.04 2.15 2.10 3ngbG1 MET 407 HB3 0.01 -0.02 0.16 -0.04 2.03 2.13 3ngbG1 MET 407 HG2 0.01 -0.03 -0.01 -0.04 2.63 2.56 3ngbG1 MET 407 HG3 0.01 0.03 0.07 -0.04 2.56 2.63 3ngbG1 MET 407 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 3ngbG1 LYS 408 H 0.01 0.09 -0.24 -0.55 8.42 7.73 3ngbG1 LYS 408 HA 0.01 0.19 0.92 -0.75 4.32 4.69 3ngbG1 LYS 408 HB2 0.02 0.02 -0.01 -0.04 1.87 1.86 3ngbG1 LYS 408 HB3 0.02 0.01 -0.17 -0.04 1.79 1.61 3ngbG1 LYS 408 HG2 0.02 0.02 -0.13 -0.04 1.46 1.34 3ngbG1 LYS 408 HG3 0.02 0.06 -0.16 -0.04 1.46 1.33 3ngbG1 LYS 408 HD2 0.01 -0.43 -0.28 -0.04 1.69 0.95 3ngbG1 LYS 408 HD3 0.02 0.33 0.02 -0.04 1.68 2.01 3ngbG1 LYS 408 HE2 0.02 0.05 -0.02 -0.04 2.99 3.00 3ngbG1 LYS 408 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.87 3ngbG1 GLY 409 H 0.01 0.20 0.07 -0.55 8.43 8.16 3ngbG1 GLY 409 HA2 0.01 0.04 0.57 -0.51 4.01 4.12 3ngbG1 GLY 409 HA3 0.01 0.04 0.32 -0.51 4.01 3.88 3ngbG1 CYS 410 H 0.01 0.12 0.17 -0.55 8.50 8.26 3ngbG1 CYS 410 HA 0.01 0.08 0.34 -0.75 4.58 4.25 3ngbG1 CYS 410 HB2 0.02 0.01 0.15 -0.04 2.97 3.11 3ngbG1 CYS 410 HB3 0.02 0.17 -0.04 -0.04 2.97 3.08 3ngbG1 ASN 411 H 0.01 0.02 0.10 -0.55 8.53 8.11 3ngbG1 ASN 411 HA 0.01 0.13 0.40 -0.75 4.76 4.54 3ngbG1 ASN 411 HB2 0.01 0.03 0.15 -0.04 2.88 3.02 3ngbG1 ASN 411 HB3 0.01 -0.09 0.25 -0.04 2.79 2.91 3ngbG1 ASN 411 HD21 0.01 0.10 0.05 -0.04 7.03 7.14 3ngbG1 ASN 411 HD22 0.01 -0.01 0.06 -0.04 7.74 7.76 3ngbG1 GLY 412 H 0.01 0.08 0.15 -0.55 8.43 8.12 3ngbG1 GLY 412 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 3ngbG1 GLY 412 HA3 0.00 0.05 0.31 -0.51 4.01 3.86 3ngbG1 THR 413 H -0.00 0.20 0.21 -0.55 8.28 8.14 3ngbG1 THR 413 HA -0.01 0.00 1.16 -0.75 4.39 4.79 3ngbG1 THR 413 HB -0.00 0.01 0.07 -0.04 4.32 4.36 3ngbG1 THR 413 HG23 -0.01 0.03 -0.29 -0.04 1.22 0.92 3ngbG1 ILE 414 H -0.04 0.36 0.38 -0.55 8.25 8.40 3ngbG1 ILE 414 HA -0.02 0.15 0.87 -0.75 4.18 4.42 3ngbG1 ILE 414 HB -0.03 0.08 0.09 -0.04 1.89 1.98 3ngbG1 ILE 414 HG12 -0.09 -0.06 -0.50 -0.04 1.49 0.80 3ngbG1 ILE 414 HG13 -0.04 0.04 -0.17 -0.04 1.21 0.99 3ngbG1 ILE 414 HG23 -0.10 -0.04 0.18 -0.04 0.93 0.92 3ngbG1 ILE 414 HD13 -0.13 0.02 -0.24 -0.04 0.88 0.49 3ngbG1 THR 415 H -0.02 0.20 0.19 -0.55 8.28 8.11 3ngbG1 THR 415 HA 0.03 0.34 1.03 -0.75 4.39 5.04 3ngbG1 THR 415 HB 0.02 0.02 -0.07 -0.04 4.32 4.25 3ngbG1 THR 415 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.04 3ngbG1 LEU 416 H 0.05 0.72 0.38 -0.55 8.37 8.97 3ngbG1 LEU 416 HA 0.03 0.17 0.74 -0.75 4.35 4.54 3ngbG1 LEU 416 HB2 0.07 -0.14 0.10 -0.04 1.64 1.62 3ngbG1 LEU 416 HB3 0.06 0.17 -0.04 -0.04 1.64 1.78 3ngbG1 LEU 416 HG -0.07 0.07 -0.06 -0.04 1.64 1.53 3ngbG1 LEU 416 HD13 -0.10 -0.02 -0.15 -0.04 0.93 0.62 3ngbG1 LEU 416 HD23 -0.06 0.04 -0.14 -0.04 0.89 0.69 3ngbG1 PRO 417 HA 0.11 0.16 0.70 -0.51 4.44 4.89 3ngbG1 PRO 417 HB2 0.06 -0.05 0.26 -0.04 2.28 2.52 3ngbG1 PRO 417 HB3 0.05 0.06 0.17 -0.04 2.02 2.26 3ngbG1 PRO 417 HG2 0.04 -0.01 0.18 -0.04 2.03 2.20 3ngbG1 PRO 417 HG3 0.03 0.08 0.16 -0.04 2.03 2.26 3ngbG1 PRO 417 HD2 0.06 0.13 0.37 -0.04 3.68 4.19 3ngbG1 PRO 417 HD3 0.04 0.26 0.43 -0.04 3.65 4.33 3ngbG1 CYS 418 H 0.15 0.50 0.35 -0.55 8.50 8.94 3ngbG1 CYS 418 HA 0.13 0.32 1.14 -0.75 4.58 5.42 3ngbG1 CYS 418 HB2 0.19 -0.05 -0.30 -0.04 2.97 2.77 3ngbG1 CYS 418 HB3 0.17 -0.02 -0.10 -0.04 2.97 2.99 3ngbG1 LYS 419 H 0.06 0.40 0.32 -0.55 8.42 8.64 3ngbG1 LYS 419 HA -0.06 0.18 0.66 -0.75 4.32 4.35 3ngbG1 LYS 419 HB2 -0.03 -0.00 -0.05 -0.04 1.87 1.75 3ngbG1 LYS 419 HB3 0.00 0.06 -0.09 -0.04 1.79 1.72 3ngbG1 LYS 419 HG2 0.06 0.09 -0.01 -0.04 1.46 1.56 3ngbG1 LYS 419 HG3 0.02 -0.05 -0.07 -0.04 1.46 1.32 3ngbG1 LYS 419 HD2 -0.05 -0.01 -0.09 -0.04 1.69 1.49 3ngbG1 LYS 419 HD3 -0.01 0.01 -0.10 -0.04 1.68 1.55 3ngbG1 LYS 419 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 3ngbG1 LYS 419 HE3 -0.17 -0.03 -0.07 -0.04 2.99 2.68 3ngbG1 ILE 420 H -0.16 0.75 0.27 -0.55 8.25 8.57 3ngbG1 ILE 420 HA -0.24 0.30 1.02 -0.75 4.18 4.51 3ngbG1 ILE 420 HB -0.20 0.02 0.27 -0.04 1.89 1.95 3ngbG1 ILE 420 HG12 -1.41 -0.05 -0.21 -0.04 1.49 -0.21 3ngbG1 ILE 420 HG13 -0.69 0.00 -0.13 -0.04 1.21 0.35 3ngbG1 ILE 420 HG23 -0.14 -0.02 -0.14 -0.04 0.93 0.59 3ngbG1 ILE 420 HD13 -0.33 0.02 -0.05 -0.04 0.88 0.47 3ngbG1 LYS 421 H 0.18 0.37 0.20 -0.55 8.42 8.62 3ngbG1 LYS 421 HA -0.00 0.07 0.71 -0.75 4.32 4.34 3ngbG1 LYS 421 HB2 0.16 0.03 -0.01 -0.04 1.87 2.01 3ngbG1 LYS 421 HB3 -0.06 -0.00 0.03 -0.04 1.79 1.72 3ngbG1 LYS 421 HG2 -0.13 -0.02 -0.10 -0.04 1.46 1.18 3ngbG1 LYS 421 HG3 -0.12 0.05 -0.14 -0.04 1.46 1.21 3ngbG1 LYS 421 HD2 -0.46 -0.02 -0.05 -0.04 1.69 1.11 3ngbG1 LYS 421 HD3 -1.33 -0.02 -0.05 -0.04 1.68 0.24 3ngbG1 LYS 421 HE2 -0.21 0.25 0.08 -0.04 2.99 3.08 3ngbG1 LYS 421 HE3 -0.18 -0.05 0.03 -0.04 2.99 2.75 3ngbG1 GLN 422 H 0.03 0.04 0.22 -0.55 8.47 8.21 3ngbG1 GLN 422 HA 0.17 0.21 0.81 -0.75 4.36 4.80 3ngbG1 GLN 422 HB2 0.04 -0.10 0.11 -0.04 2.15 2.16 3ngbG1 GLN 422 HB3 0.10 0.37 0.17 -0.04 2.02 2.61 3ngbG1 GLN 422 HG2 0.07 0.15 -0.20 -0.04 2.40 2.38 3ngbG1 GLN 422 HG3 0.03 -0.06 -0.01 -0.04 2.39 2.31 3ngbG1 GLN 422 HE21 0.01 -0.04 0.04 -0.04 6.97 6.94 3ngbG1 GLN 422 HE22 0.01 0.04 0.03 -0.04 7.69 7.73 3ngbG1 ILE 423 H 0.02 -0.01 0.13 -0.55 8.25 7.84 3ngbG1 ILE 423 HA 0.03 0.37 1.03 -0.75 4.18 4.86 3ngbG1 ILE 423 HB -0.03 -0.05 0.18 -0.04 1.89 1.95 3ngbG1 ILE 423 HG12 -0.00 0.06 -0.03 -0.04 1.49 1.47 3ngbG1 ILE 423 HG13 0.00 -0.08 -0.01 -0.04 1.21 1.08 3ngbG1 ILE 423 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 3ngbG1 ILE 423 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.82 3ngbG1 ILE 424 H 0.03 0.66 0.34 -0.55 8.25 8.72 3ngbG1 ILE 424 HA 0.00 0.14 0.88 -0.75 4.18 4.45 3ngbG1 ILE 424 HB -0.01 -0.04 -0.03 -0.04 1.89 1.77 3ngbG1 ILE 424 HG12 0.02 0.12 -0.08 -0.04 1.49 1.51 3ngbG1 ILE 424 HG13 -0.04 -0.08 -0.60 -0.04 1.21 0.45 3ngbG1 ILE 424 HG23 -0.05 0.03 -0.45 -0.04 0.93 0.42 3ngbG1 ILE 424 HD13 -0.94 0.01 -0.19 -0.04 0.88 -0.28 3ngbG1 ASN 425 H -0.00 0.13 0.09 -0.55 8.53 8.20 3ngbG1 ASN 425 HA -0.00 0.23 0.98 -0.75 4.76 5.21 3ngbG1 ASN 425 HB2 -0.00 -0.09 0.14 -0.04 2.88 2.88 3ngbG1 ASN 425 HB3 0.01 0.13 -0.01 -0.04 2.79 2.88 3ngbG1 ASN 425 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.98 3ngbG1 ASN 425 HD22 -0.01 -0.10 0.04 -0.04 7.74 7.63 3ngbG1 MET 426 H 0.01 0.46 0.11 -0.55 8.47 8.50 3ngbG1 MET 426 HA 0.07 -0.04 0.27 -0.75 4.52 4.07 3ngbG1 MET 426 HB2 -0.04 0.07 -0.25 -0.04 2.15 1.90 3ngbG1 MET 426 HB3 -0.08 -0.14 -0.16 -0.04 2.03 1.61 3ngbG1 MET 426 HG2 0.07 -0.00 -0.16 -0.04 2.63 2.50 3ngbG1 MET 426 HG3 0.01 0.02 -0.26 -0.04 2.56 2.30 3ngbG1 MET 426 HE3 -0.03 -0.01 -0.38 -0.04 2.10 1.63 3ngbG1 TRP 427 H 0.16 0.07 0.14 -0.55 7.97 7.79 3ngbG1 TRP 427 HA -0.04 0.17 0.55 -0.75 4.62 4.54 3ngbG1 TRP 427 HB2 -0.09 -0.02 0.07 -0.04 3.23 3.15 3ngbG1 TRP 427 HB3 -0.07 0.03 0.08 -0.04 3.23 3.23 3ngbG1 TRP 427 HD1 -0.09 0.03 0.01 -0.04 7.22 7.12 3ngbG1 TRP 427 HE1 -2.75 0.03 -0.04 -0.04 10.20 7.40 3ngbG1 TRP 427 HE3 -0.10 0.01 -0.19 -0.04 7.59 7.27 3ngbG1 TRP 427 HZ2 -1.46 0.05 -0.14 -0.04 7.44 5.85 3ngbG1 TRP 427 HZ3 -0.00 -0.04 -0.08 -0.04 7.13 6.97 3ngbG1 TRP 427 HH2 -0.10 -0.02 -0.16 -0.04 7.19 6.86 3ngbG1 GLN 428 H -0.99 -0.04 -0.12 -0.55 8.47 6.77 3ngbG1 GLN 428 HA -1.13 0.01 0.35 -0.75 4.36 2.83 3ngbG1 GLN 428 HB2 -0.38 -0.12 0.05 -0.04 2.15 1.65 3ngbG1 GLN 428 HB3 -0.51 0.05 -0.00 -0.04 2.02 1.52 3ngbG1 GLN 428 HG2 -0.45 0.11 -0.02 -0.04 2.40 2.00 3ngbG1 GLN 428 HG3 -2.06 -0.06 0.01 -0.04 2.39 0.25 3ngbG1 GLN 428 HE21 0.08 0.03 -0.10 -0.04 6.97 6.94 3ngbG1 GLN 428 HE22 -0.03 0.10 -0.12 -0.04 7.69 7.60 3ngbG1 GLY 429 H -0.21 -0.00 -0.22 -0.55 8.43 7.46 3ngbG1 GLY 429 HA2 -0.08 0.20 0.77 -0.51 4.01 4.39 3ngbG1 GLY 429 HA3 -0.08 -0.04 0.31 -0.51 4.01 3.69 3ngbG1 THR 430 H -0.04 0.14 0.13 -0.55 8.28 7.96 3ngbG1 THR 430 HA -0.02 0.28 0.93 -0.75 4.39 4.83 3ngbG1 THR 430 HB -0.02 -0.03 0.03 -0.04 4.32 4.27 3ngbG1 THR 430 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.19 3ngbG1 GLY 431 H -0.01 0.12 0.16 -0.55 8.43 8.16 3ngbG1 GLY 431 HA2 -0.02 -0.01 0.46 -0.51 4.01 3.94 3ngbG1 GLY 431 HA3 -0.02 0.22 0.86 -0.51 4.01 4.56 3ngbG1 GLN 432 H -0.02 0.59 0.32 -0.55 8.47 8.81 3ngbG1 GLN 432 HA -0.01 0.23 1.11 -0.75 4.36 4.93 3ngbG1 GLN 432 HB2 -0.02 -0.02 0.14 -0.04 2.15 2.20 3ngbG1 GLN 432 HB3 -0.02 0.03 0.06 -0.04 2.02 2.04 3ngbG1 GLN 432 HG2 -0.02 0.01 -0.10 -0.04 2.40 2.25 3ngbG1 GLN 432 HG3 -0.02 -0.08 -0.08 -0.04 2.39 2.18 3ngbG1 GLN 432 HE21 -0.02 0.00 -0.04 -0.04 6.97 6.87 3ngbG1 GLN 432 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.55 3ngbG1 ALA 433 H -0.01 0.62 0.39 -0.55 8.40 8.86 3ngbG1 ALA 433 HA -0.10 0.30 1.10 -0.75 4.34 4.89 3ngbG1 ALA 433 HB3 -0.08 -0.01 -0.05 -0.04 1.41 1.23 3ngbG1 MET 434 H -0.17 0.58 0.36 -0.55 8.47 8.69 3ngbG1 MET 434 HA 0.01 0.38 1.14 -0.75 4.52 5.30 3ngbG1 MET 434 HB2 -0.04 -0.06 -0.00 -0.04 2.15 2.01 3ngbG1 MET 434 HB3 -0.07 -0.07 0.14 -0.04 2.03 1.99 3ngbG1 MET 434 HG2 -0.00 0.11 -0.23 -0.04 2.63 2.47 3ngbG1 MET 434 HG3 0.01 -0.04 -0.07 -0.04 2.56 2.42 3ngbG1 MET 434 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.93 3ngbG1 TYR 435 H 0.21 0.59 0.34 -0.55 8.29 8.88 3ngbG1 TYR 435 HA 0.04 0.04 1.01 -0.75 4.56 4.90 3ngbG1 TYR 435 HB2 0.12 0.04 0.15 -0.04 3.06 3.33 3ngbG1 TYR 435 HB3 0.10 0.07 0.10 -0.04 2.98 3.21 3ngbG1 TYR 435 HD2 0.05 0.16 -0.09 -0.04 7.15 7.23 3ngbG1 TYR 435 HE2 -0.02 -0.06 -0.25 -0.04 6.85 6.49 3ngbG1 ALA 436 H 0.15 0.14 0.16 -0.55 8.40 8.31 3ngbG1 ALA 436 HA 0.05 0.03 0.44 -0.75 4.34 4.11 3ngbG1 ALA 436 HB3 0.05 0.01 0.13 -0.04 1.41 1.56 3ngbG1 PRO 437 HA 0.02 0.07 0.45 -0.51 4.44 4.48 3ngbG1 PRO 437 HB2 0.01 0.05 0.00 -0.04 2.28 2.30 3ngbG1 PRO 437 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 3ngbG1 PRO 437 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 3ngbG1 PRO 437 HG3 0.02 0.01 0.11 -0.04 2.03 2.12 3ngbG1 PRO 437 HD2 0.03 0.08 0.21 -0.04 3.68 3.95 3ngbG1 PRO 437 HD3 0.03 0.10 0.22 -0.04 3.65 3.96 3ngbG1 PRO 438 HA -0.00 -0.01 0.33 -0.51 4.44 4.25 3ngbG1 PRO 438 HB2 -0.02 0.06 -0.02 -0.04 2.28 2.26 3ngbG1 PRO 438 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 3ngbG1 PRO 438 HG2 -0.05 0.09 0.01 -0.04 2.03 2.05 3ngbG1 PRO 438 HG3 -0.05 0.03 0.05 -0.04 2.03 2.02 3ngbG1 PRO 438 HD2 -0.01 0.01 0.13 -0.04 3.68 3.77 3ngbG1 PRO 438 HD3 0.00 0.11 0.18 -0.04 3.65 3.91 3ngbG1 ILE 439 H 0.00 0.06 0.14 -0.55 8.25 7.90 3ngbG1 ILE 439 HA 0.01 0.03 0.54 -0.75 4.18 4.00 3ngbG1 ILE 439 HB 0.01 0.05 0.07 -0.04 1.89 1.98 3ngbG1 ILE 439 HG12 0.01 -0.06 0.10 -0.04 1.49 1.49 3ngbG1 ILE 439 HG13 0.01 0.07 -0.23 -0.04 1.21 1.03 3ngbG1 ILE 439 HG23 0.01 -0.01 0.07 -0.04 0.93 0.96 3ngbG1 ILE 439 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.83 3ngbG1 ASP 440 H 0.01 0.04 0.18 -0.55 8.40 8.08 3ngbG1 ASP 440 HA 0.01 0.14 0.68 -0.75 4.63 4.71 3ngbG1 ASP 440 HB2 0.01 -0.06 0.06 -0.04 2.71 2.68 3ngbG1 ASP 440 HB3 0.01 0.04 0.11 -0.04 2.70 2.81 3ngbG1 GLY 441 H 0.01 0.02 0.15 -0.55 8.43 8.07 3ngbG1 GLY 441 HA2 0.01 -0.07 0.36 -0.51 4.01 3.80 3ngbG1 GLY 441 HA3 0.01 0.23 0.78 -0.51 4.01 4.52 3ngbG1 LYS 442 H 0.01 0.08 0.13 -0.55 8.42 8.09 3ngbG1 LYS 442 HA 0.01 0.14 0.41 -0.75 4.32 4.13 3ngbG1 LYS 442 HB2 0.01 -0.06 0.14 -0.04 1.87 1.91 3ngbG1 LYS 442 HB3 0.01 0.01 0.17 -0.04 1.79 1.93 3ngbG1 LYS 442 HG2 -0.00 0.02 -0.38 -0.04 1.46 1.05 3ngbG1 LYS 442 HG3 0.00 -0.02 -0.14 -0.04 1.46 1.26 3ngbG1 LYS 442 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3ngbG1 LYS 442 HD3 0.00 0.01 -0.03 -0.04 1.68 1.61 3ngbG1 LYS 442 HE2 -0.01 0.00 -0.13 -0.04 2.99 2.81 3ngbG1 LYS 442 HE3 -0.01 0.00 -0.10 -0.04 2.99 2.84 3ngbG1 ILE 443 H 0.03 0.47 0.24 -0.55 8.25 8.44 3ngbG1 ILE 443 HA 0.03 0.14 0.86 -0.75 4.18 4.45 3ngbG1 ILE 443 HB 0.14 -0.04 0.19 -0.04 1.89 2.15 3ngbG1 ILE 443 HG12 0.04 -0.03 -0.16 -0.04 1.49 1.29 3ngbG1 ILE 443 HG13 0.04 0.28 -0.02 -0.04 1.21 1.46 3ngbG1 ILE 443 HG23 0.14 -0.02 -0.16 -0.04 0.93 0.85 3ngbG1 ILE 443 HD13 0.04 0.03 0.00 -0.04 0.88 0.92 3ngbG1 ASN 444 H -0.01 0.28 0.10 -0.55 8.53 8.36 3ngbG1 ASN 444 HA -0.07 0.28 1.06 -0.75 4.76 5.28 3ngbG1 ASN 444 HB2 -0.04 -0.05 -0.24 -0.04 2.88 2.51 3ngbG1 ASN 444 HB3 -0.03 -0.01 -0.04 -0.04 2.79 2.67 3ngbG1 ASN 444 HD21 -0.06 -0.11 -0.28 -0.04 7.03 6.53 3ngbG1 ASN 444 HD22 -0.08 0.16 -0.15 -0.04 7.74 7.62 3ngbG1 CYS 445 H -0.13 0.70 0.22 -0.55 8.50 8.75 3ngbG1 CYS 445 HA -0.07 0.10 0.75 -0.75 4.58 4.60 3ngbG1 CYS 445 HB2 -0.09 0.03 -0.01 -0.04 2.97 2.86 3ngbG1 CYS 445 HB3 -0.09 0.02 -0.08 -0.04 2.97 2.78 3ngbG1 VAL 446 H -0.07 0.17 0.12 -0.55 8.24 7.91 3ngbG1 VAL 446 HA -0.10 0.23 1.02 -0.75 4.13 4.53 3ngbG1 VAL 446 HB -0.05 -0.01 0.14 -0.04 2.12 2.16 3ngbG1 VAL 446 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.70 3ngbG1 VAL 446 HG23 -0.05 -0.01 -0.06 -0.04 0.95 0.79 3ngbG1 SER 447 H -0.12 0.64 0.41 -0.55 8.46 8.84 3ngbG1 SER 447 HA -0.08 0.22 0.98 -0.75 4.49 4.85 3ngbG1 SER 447 HB2 -0.18 -0.01 -0.01 -0.04 3.95 3.71 3ngbG1 SER 447 HB3 -0.12 -0.07 0.02 -0.04 3.93 3.73 3ngbG1 ASN 448 H -0.04 0.14 0.20 -0.55 8.53 8.28 3ngbG1 ASN 448 HA -0.02 0.18 0.85 -0.75 4.76 5.01 3ngbG1 ASN 448 HB2 -0.01 -0.04 0.19 -0.04 2.88 2.97 3ngbG1 ASN 448 HB3 -0.00 0.07 -0.12 -0.04 2.79 2.70 3ngbG1 ASN 448 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 3ngbG1 ASN 448 HD22 -0.01 0.05 -0.03 -0.04 7.74 7.71 3ngbG1 ILE 449 H 0.00 0.68 0.22 -0.55 8.25 8.60 3ngbG1 ILE 449 HA 0.01 0.22 0.75 -0.75 4.18 4.41 3ngbG1 ILE 449 HB 0.17 -0.02 0.31 -0.04 1.89 2.31 3ngbG1 ILE 449 HG12 -0.10 0.00 -0.06 -0.04 1.49 1.29 3ngbG1 ILE 449 HG13 -0.07 -0.01 0.02 -0.04 1.21 1.10 3ngbG1 ILE 449 HG23 0.27 0.00 -0.08 -0.04 0.93 1.08 3ngbG1 ILE 449 HD13 -0.32 -0.01 -0.08 -0.04 0.88 0.42 3ngbG1 THR 450 H 0.04 0.57 0.34 -0.55 8.28 8.68 3ngbG1 THR 450 HA -0.01 0.12 0.72 -0.75 4.39 4.47 3ngbG1 THR 450 HB 0.00 0.20 -0.24 -0.04 4.32 4.25 3ngbG1 THR 450 HG23 0.01 0.10 -0.34 -0.04 1.22 0.95 3ngbG1 GLY 451 H 0.06 0.26 0.22 -0.55 8.43 8.42 3ngbG1 GLY 451 HA2 0.06 0.20 0.77 -0.51 4.01 4.52 3ngbG1 GLY 451 HA3 0.10 0.05 0.35 -0.51 4.01 4.00 3ngbG1 ILE 452 H 0.07 0.58 0.34 -0.55 8.25 8.70 3ngbG1 ILE 452 HA 0.11 0.22 1.07 -0.75 4.18 4.82 3ngbG1 ILE 452 HB 0.10 -0.08 0.06 -0.04 1.89 1.93 3ngbG1 ILE 452 HG12 0.25 0.08 -0.13 -0.04 1.49 1.64 3ngbG1 ILE 452 HG13 0.08 -0.09 -0.37 -0.04 1.21 0.78 3ngbG1 ILE 452 HG23 0.24 0.03 -0.12 -0.04 0.93 1.04 3ngbG1 ILE 452 HD13 0.05 0.00 -0.10 -0.04 0.88 0.78 3ngbG1 LEU 453 H 0.08 0.75 0.27 -0.55 8.37 8.92 3ngbG1 LEU 453 HA 0.07 0.31 1.06 -0.75 4.35 5.04 3ngbG1 LEU 453 HB2 0.04 -0.00 -0.01 -0.04 1.64 1.63 3ngbG1 LEU 453 HB3 0.04 -0.06 -0.04 -0.04 1.64 1.54 3ngbG1 LEU 453 HG 0.02 0.01 -0.30 -0.04 1.64 1.33 3ngbG1 LEU 453 HD13 -0.03 -0.04 -0.16 -0.04 0.93 0.66 3ngbG1 LEU 453 HD23 0.03 0.02 -0.16 -0.04 0.89 0.74 3ngbG1 LEU 454 H 0.08 0.76 0.45 -0.55 8.37 9.12 3ngbG1 LEU 454 HA 0.07 0.23 0.98 -0.75 4.35 4.88 3ngbG1 LEU 454 HB2 0.14 -0.00 -0.04 -0.04 1.64 1.70 3ngbG1 LEU 454 HB3 0.25 -0.02 -0.05 -0.04 1.64 1.78 3ngbG1 LEU 454 HG 0.13 -0.04 -0.54 -0.04 1.64 1.15 3ngbG1 LEU 454 HD13 0.05 -0.00 -0.18 -0.04 0.93 0.75 3ngbG1 LEU 454 HD23 0.20 0.03 -0.21 -0.04 0.89 0.87 3ngbG1 THR 455 H 0.07 0.34 0.29 -0.55 8.28 8.43 3ngbG1 THR 455 HA 0.01 0.13 0.79 -0.75 4.39 4.57 3ngbG1 THR 455 HB -0.02 0.04 0.10 -0.04 4.32 4.40 3ngbG1 THR 455 HG23 -0.04 0.03 -0.09 -0.04 1.22 1.08 3ngbG1 ARG 456 H -0.08 0.24 0.14 -0.55 8.46 8.21 3ngbG1 ARG 456 HA -0.51 0.26 0.94 -0.75 4.34 4.27 3ngbG1 ARG 456 HB2 -0.39 -0.06 -0.00 -0.04 1.90 1.40 3ngbG1 ARG 456 HB3 -0.22 0.01 0.09 -0.04 1.80 1.64 3ngbG1 ARG 456 HG2 -0.48 0.22 -0.08 -0.04 1.67 1.29 3ngbG1 ARG 456 HG3 -1.25 -0.04 0.02 -0.04 1.67 0.37 3ngbG1 ARG 456 HD2 -0.70 -0.05 -0.04 -0.04 3.22 2.40 3ngbG1 ARG 456 HD3 -0.90 -0.04 -0.07 -0.04 3.22 2.17 3ngbG1 ASP 457 H -0.36 0.54 0.35 -0.55 8.40 8.39 3ngbG1 ASP 457 HA -0.13 0.04 0.53 -0.75 4.63 4.31 3ngbG1 ASP 457 HB2 -0.19 -0.07 0.16 -0.04 2.71 2.57 3ngbG1 ASP 457 HB3 -0.12 0.00 0.05 -0.04 2.70 2.59 3ngbG1 GLY 458 H -0.09 0.17 0.24 -0.55 8.43 8.21 3ngbG1 GLY 458 HA2 -0.10 0.21 0.92 -0.51 4.01 4.53 3ngbG1 GLY 458 HA3 -0.07 0.02 0.33 -0.51 4.01 3.77 3ngbG1 GLY 459 H -0.05 0.21 0.08 -0.55 8.43 8.13 3ngbG1 GLY 459 HA2 -0.04 0.01 0.34 -0.51 4.01 3.82 3ngbG1 GLY 459 HA3 -0.04 0.21 0.87 -0.51 4.01 4.54 3ngbG1 ALA 460 H -0.05 0.19 -0.01 -0.55 8.40 7.98 3ngbG1 ALA 460 HA -0.03 0.17 0.94 -0.75 4.34 4.67 3ngbG1 ALA 460 HB3 -0.04 -0.00 0.05 -0.04 1.41 1.38 3ngbG1 ASN 461 H -0.02 0.04 0.25 -0.55 8.53 8.25 3ngbG1 ASN 461 HA -0.02 0.29 0.94 -0.75 4.76 5.21 3ngbG1 ASN 461 HB2 -0.01 0.05 0.11 -0.04 2.88 2.98 3ngbG1 ASN 461 HB3 -0.01 0.03 -0.06 -0.04 2.79 2.70 3ngbG1 ASN 461 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.96 3ngbG1 ASN 461 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.70 3ngbG1 ASN 462 H -0.02 -0.09 0.19 -0.55 8.53 8.06 3ngbG1 ASN 462 HA -0.01 0.22 0.70 -0.75 4.76 4.92 3ngbG1 ASN 462 HB2 -0.01 -0.05 0.11 -0.04 2.88 2.89 3ngbG1 ASN 462 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.75 3ngbG1 ASN 462 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.03 3ngbG1 ASN 462 HD22 -0.01 0.03 0.15 -0.04 7.74 7.87 3ngbG1 THR 463 H -0.02 -0.11 -0.21 -0.55 8.28 7.39 3ngbG1 THR 463 HA -0.02 0.04 0.34 -0.75 4.39 4.01 3ngbG1 THR 463 HB -0.03 -0.06 0.04 -0.04 4.32 4.22 3ngbG1 THR 463 HG23 -0.04 0.00 -0.18 -0.04 1.22 0.96 3ngbG1 SER 464 H -0.01 0.10 0.09 -0.55 8.46 8.09 3ngbG1 SER 464 HA -0.00 0.25 0.83 -0.75 4.49 4.82 3ngbG1 SER 464 HB2 0.00 -0.00 0.20 -0.04 3.95 4.11 3ngbG1 SER 464 HB3 -0.00 0.06 0.03 -0.04 3.93 3.98 3ngbG1 ASN 465 H -0.03 0.25 -0.25 -0.55 8.53 7.95 3ngbG1 ASN 465 HA -0.01 -0.05 0.40 -0.75 4.76 4.35 3ngbG1 ASN 465 HB2 -0.02 0.58 0.24 -0.04 2.88 3.63 3ngbG1 ASN 465 HB3 -0.01 0.04 -0.02 -0.04 2.79 2.76 3ngbG1 ASN 465 HD21 -0.02 -0.01 -0.11 -0.04 7.03 6.85 3ngbG1 ASN 465 HD22 -0.01 0.00 -0.25 -0.04 7.74 7.43 3ngbG1 GLU 466 H -0.05 0.44 0.02 -0.55 8.60 8.46 3ngbG1 GLU 466 HA -0.24 0.16 0.92 -0.75 4.29 4.38 3ngbG1 GLU 466 HB2 -0.10 -0.01 -0.07 -0.04 2.09 1.86 3ngbG1 GLU 466 HB3 -0.72 0.03 -0.03 -0.04 1.99 1.23 3ngbG1 GLU 466 HG2 -0.09 -0.10 -0.36 -0.04 2.34 1.74 3ngbG1 GLU 466 HG3 -0.41 0.04 -0.12 -0.04 2.34 1.81 3ngbG1 THR 467 H -0.41 0.18 0.19 -0.55 8.28 7.70 3ngbG1 THR 467 HA -0.14 0.45 1.16 -0.75 4.39 5.10 3ngbG1 THR 467 HB -0.19 -0.11 0.12 -0.04 4.32 4.11 3ngbG1 THR 467 HG23 -0.07 0.03 -0.17 -0.04 1.22 0.96 3ngbG1 PHE 468 H -0.02 0.60 0.39 -0.55 8.34 8.75 3ngbG1 PHE 468 HA -0.14 0.30 1.04 -0.75 4.62 5.07 3ngbG1 PHE 468 HB2 -0.49 -0.01 -0.04 -0.04 3.15 2.57 3ngbG1 PHE 468 HB3 -0.09 -0.06 -0.06 -0.04 3.06 2.81 3ngbG1 PHE 468 HD2 -0.28 0.01 -0.23 -0.04 7.28 6.74 3ngbG1 PHE 468 HE2 -0.26 0.01 -0.18 -0.04 7.38 6.90 3ngbG1 PHE 468 HZ -1.05 0.06 -0.14 -0.04 7.32 6.14 3ngbG1 ARG 469 H 0.06 0.32 0.32 -0.55 8.46 8.61 3ngbG1 ARG 469 HA -0.01 0.37 1.01 -0.75 4.34 4.96 3ngbG1 ARG 469 HB2 -0.02 -0.09 0.03 -0.04 1.90 1.78 3ngbG1 ARG 469 HB3 -0.03 0.03 -0.16 -0.04 1.80 1.61 3ngbG1 ARG 469 HG2 -0.01 0.20 -0.23 -0.04 1.67 1.59 3ngbG1 ARG 469 HG3 -0.04 -0.16 -0.57 -0.04 1.67 0.86 3ngbG1 ARG 469 HD2 -0.04 -0.08 -0.10 -0.04 3.22 2.96 3ngbG1 ARG 469 HD3 -0.02 0.06 -0.10 -0.04 3.22 3.12 3ngbG1 PRO 470 HA -0.10 0.17 0.60 -0.51 4.44 4.59 3ngbG1 PRO 470 HB2 -0.08 0.05 0.18 -0.04 2.28 2.39 3ngbG1 PRO 470 HB3 -0.11 -0.02 0.13 -0.04 2.02 1.97 3ngbG1 PRO 470 HG2 -0.41 -0.00 0.07 -0.04 2.03 1.65 3ngbG1 PRO 470 HG3 -1.56 0.01 0.07 -0.04 2.03 0.50 3ngbG1 PRO 470 HD2 -0.16 0.21 0.28 -0.04 3.68 3.96 3ngbG1 PRO 470 HD3 -0.35 0.10 0.18 -0.04 3.65 3.54 3ngbG1 GLY 471 H 0.02 0.52 0.11 -0.55 8.43 8.53 3ngbG1 GLY 471 HA2 0.01 0.18 0.48 -0.51 4.01 4.17 3ngbG1 GLY 471 HA3 0.02 -0.10 0.18 -0.51 4.01 3.60 3ngbG1 GLY 472 H 0.01 0.09 0.11 -0.55 8.43 8.10 3ngbG1 GLY 472 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.80 3ngbG1 GLY 472 HA3 0.01 0.17 0.94 -0.51 4.01 4.62 3ngbG1 GLY 473 H -0.04 0.16 0.02 -0.55 8.43 8.02 3ngbG1 GLY 473 HA2 -0.00 0.07 0.34 -0.51 4.01 3.90 3ngbG1 GLY 473 HA3 0.00 0.21 0.74 -0.51 4.01 4.46 3ngbG1 ASN 474 H -0.02 0.15 -0.07 -0.55 8.53 8.04 3ngbG1 ASN 474 HA -0.00 0.25 0.95 -0.75 4.76 5.20 3ngbG1 ASN 474 HB2 0.01 0.11 0.06 -0.04 2.88 3.02 3ngbG1 ASN 474 HB3 0.00 -0.03 0.20 -0.04 2.79 2.93 3ngbG1 ASN 474 HD21 0.06 0.05 -0.01 -0.04 7.03 7.10 3ngbG1 ASN 474 HD22 0.06 0.04 0.03 -0.04 7.74 7.82 3ngbG1 ILE 475 H -0.08 0.38 0.09 -0.55 8.25 8.09 3ngbG1 ILE 475 HA -0.44 0.09 0.30 -0.75 4.18 3.37 3ngbG1 ILE 475 HB -0.16 0.07 0.10 -0.04 1.89 1.86 3ngbG1 ILE 475 HG12 -1.30 0.03 -0.00 -0.04 1.49 0.17 3ngbG1 ILE 475 HG13 -0.67 0.00 0.07 -0.04 1.21 0.57 3ngbG1 ILE 475 HG23 -0.74 0.01 -0.17 -0.04 0.93 -0.01 3ngbG1 ILE 475 HD13 -0.19 -0.00 -0.07 -0.04 0.88 0.58 3ngbG1 LYS 476 H -0.10 0.10 -0.39 -0.55 8.42 7.48 3ngbG1 LYS 476 HA -0.18 0.08 0.33 -0.75 4.32 3.80 3ngbG1 LYS 476 HB2 0.03 0.01 -0.00 -0.04 1.87 1.86 3ngbG1 LYS 476 HB3 0.08 0.02 -0.04 -0.04 1.79 1.81 3ngbG1 LYS 476 HG2 0.20 0.03 -0.01 -0.04 1.46 1.64 3ngbG1 LYS 476 HG3 0.10 -0.01 0.02 -0.04 1.46 1.52 3ngbG1 LYS 476 HD2 0.09 0.02 -0.02 -0.04 1.69 1.74 3ngbG1 LYS 476 HD3 0.11 -0.01 -0.06 -0.04 1.68 1.67 3ngbG1 LYS 476 HE2 0.13 -0.00 -0.00 -0.04 2.99 3.07 3ngbG1 LYS 476 HE3 0.11 0.03 0.00 -0.04 2.99 3.09 3ngbG1 ASP 477 H -0.16 0.53 -0.27 -0.55 8.40 7.96 3ngbG1 ASP 477 HA -0.04 0.03 0.44 -0.75 4.63 4.30 3ngbG1 ASP 477 HB2 -0.07 0.09 0.06 -0.04 2.71 2.75 3ngbG1 ASP 477 HB3 0.04 0.01 -0.01 -0.04 2.70 2.69 3ngbG1 ASN 478 H -0.58 0.47 -0.23 -0.55 8.53 7.64 3ngbG1 ASN 478 HA -0.24 0.05 0.46 -0.75 4.76 4.27 3ngbG1 ASN 478 HB2 -1.62 0.18 0.12 -0.04 2.88 1.52 3ngbG1 ASN 478 HB3 -0.73 0.08 0.04 -0.04 2.79 2.14 3ngbG1 ASN 478 HD21 -0.24 0.16 0.19 -0.04 7.03 7.10 3ngbG1 ASN 478 HD22 -0.39 0.29 0.23 -0.04 7.74 7.82 3ngbG1 TRP 479 H -0.51 0.33 -0.35 -0.55 7.97 6.89 3ngbG1 TRP 479 HA -0.02 0.18 0.67 -0.75 4.62 4.70 3ngbG1 TRP 479 HB2 -0.05 0.05 0.05 -0.04 3.23 3.25 3ngbG1 TRP 479 HB3 -0.06 -0.03 0.05 -0.04 3.23 3.15 3ngbG1 TRP 479 HD1 -0.01 0.02 -0.01 -0.04 7.22 7.17 3ngbG1 TRP 479 HE1 0.01 -0.06 -0.17 -0.04 10.20 9.94 3ngbG1 TRP 479 HE3 -0.02 0.12 -0.40 -0.04 7.59 7.26 3ngbG1 TRP 479 HZ2 -0.23 -0.03 -0.16 -0.04 7.44 6.98 3ngbG1 TRP 479 HZ3 -0.02 0.09 -0.10 -0.04 7.13 7.07 3ngbG1 TRP 479 HH2 -0.10 -0.01 -0.57 -0.04 7.19 6.47 3ngbG1 ARG 480 H -0.02 0.34 -0.02 -0.55 8.46 8.21 3ngbG1 ARG 480 HA -0.03 0.04 0.51 -0.75 4.34 4.11 3ngbG1 ARG 480 HB2 -0.18 0.06 0.14 -0.04 1.90 1.88 3ngbG1 ARG 480 HB3 -0.47 -0.01 -0.03 -0.04 1.80 1.26 3ngbG1 ARG 480 HG2 -0.07 0.06 0.06 -0.04 1.67 1.68 3ngbG1 ARG 480 HG3 -0.00 0.10 -0.02 -0.04 1.67 1.71 3ngbG1 ARG 480 HD2 0.13 -0.08 -0.07 -0.04 3.22 3.16 3ngbG1 ARG 480 HD3 -0.42 -0.01 -0.10 -0.04 3.22 2.64 3ngbG1 SER 481 H -0.03 0.37 -0.41 -0.55 8.46 7.85 3ngbG1 SER 481 HA -0.14 0.07 0.34 -0.75 4.49 4.01 3ngbG1 SER 481 HB2 -0.03 -0.00 0.05 -0.04 3.95 3.93 3ngbG1 SER 481 HB3 -0.05 0.02 0.02 -0.04 3.93 3.88 3ngbG1 GLU 482 H 0.14 0.11 -0.94 -0.55 8.60 7.37 3ngbG1 GLU 482 HA 0.30 0.20 0.88 -0.75 4.29 4.92 3ngbG1 GLU 482 HB2 0.17 0.08 0.04 -0.04 2.09 2.34 3ngbG1 GLU 482 HB3 0.18 -0.05 -0.00 -0.04 1.99 2.08 3ngbG1 GLU 482 HG2 0.20 0.03 -0.32 -0.04 2.34 2.21 3ngbG1 GLU 482 HG3 0.22 0.01 -0.02 -0.04 2.34 2.51 3ngbG1 LEU 483 H 0.11 0.44 0.16 -0.55 8.37 8.54 3ngbG1 LEU 483 HA 0.20 0.11 0.58 -0.75 4.35 4.49 3ngbG1 LEU 483 HB2 0.04 0.05 0.05 -0.04 1.64 1.74 3ngbG1 LEU 483 HB3 0.03 -0.08 0.09 -0.04 1.64 1.64 3ngbG1 LEU 483 HG -0.00 0.10 -0.01 -0.04 1.64 1.69 3ngbG1 LEU 483 HD13 -0.13 -0.05 -0.23 -0.04 0.93 0.48 3ngbG1 LEU 483 HD23 -0.21 0.00 -0.07 -0.04 0.89 0.57 3ngbG1 TYR 484 H 0.15 0.20 -0.44 -0.55 8.29 7.65 3ngbG1 TYR 484 HA -0.09 -0.00 0.36 -0.75 4.56 4.08 3ngbG1 TYR 484 HB2 -0.18 -0.10 0.05 -0.04 3.06 2.78 3ngbG1 TYR 484 HB3 -0.23 0.24 0.10 -0.04 2.98 3.05 3ngbG1 TYR 484 HD2 -0.05 -0.06 -0.39 -0.04 7.15 6.61 3ngbG1 TYR 484 HE2 -0.04 0.06 -0.07 -0.04 6.85 6.76 3ngbG1 LYS 485 H -0.80 0.15 -0.40 -0.55 8.42 6.82 3ngbG1 LYS 485 HA -0.35 0.13 0.59 -0.75 4.32 3.93 3ngbG1 LYS 485 HB2 -0.59 0.04 0.25 -0.04 1.87 1.52 3ngbG1 LYS 485 HB3 -0.65 0.02 0.02 -0.04 1.79 1.14 3ngbG1 LYS 485 HG2 -0.98 0.03 -0.03 -0.04 1.46 0.45 3ngbG1 LYS 485 HG3 -1.38 -0.05 -0.13 -0.04 1.46 -0.14 3ngbG1 LYS 485 HD2 -0.39 0.05 0.02 -0.04 1.69 1.33 3ngbG1 LYS 485 HD3 -0.40 0.02 -0.00 -0.04 1.68 1.25 3ngbG1 LYS 485 HE2 -0.04 0.09 0.01 -0.04 2.99 3.01 3ngbG1 LYS 485 HE3 -0.02 -0.08 -0.02 -0.04 2.99 2.83 3ngbG1 TYR 486 H -0.01 0.50 -0.35 -0.55 8.29 7.88 3ngbG1 TYR 486 HA -0.01 0.35 1.02 -0.75 4.56 5.17 3ngbG1 TYR 486 HB2 -0.05 0.03 0.01 -0.04 3.06 3.01 3ngbG1 TYR 486 HB3 -0.03 -0.08 -0.01 -0.04 2.98 2.83 3ngbG1 TYR 486 HD2 -0.09 -0.01 -0.10 -0.04 7.15 6.90 3ngbG1 TYR 486 HE2 0.01 0.11 -0.03 -0.04 6.85 6.89 3ngbG1 LYS 487 H 0.21 0.21 0.16 -0.55 8.42 8.44 3ngbG1 LYS 487 HA 0.11 -0.02 0.60 -0.75 4.32 4.26 3ngbG1 LYS 487 HB2 0.28 0.14 -0.12 -0.04 1.87 2.12 3ngbG1 LYS 487 HB3 0.16 0.03 -0.06 -0.04 1.79 1.88 3ngbG1 LYS 487 HG2 -0.05 0.03 -0.35 -0.04 1.46 1.05 3ngbG1 LYS 487 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.44 3ngbG1 LYS 487 HD2 -0.52 0.10 -0.01 -0.04 1.69 1.22 3ngbG1 LYS 487 HD3 -0.48 -0.05 -0.14 -0.04 1.68 0.98 3ngbG1 LYS 487 HE2 -0.06 -0.02 -0.11 -0.04 2.99 2.75 3ngbG1 LYS 487 HE3 -0.08 -0.03 0.03 -0.04 2.99 2.87 3ngbG1 VAL 488 H 0.02 0.11 0.21 -0.55 8.24 8.04 3ngbG1 VAL 488 HA -0.01 0.30 1.01 -0.75 4.13 4.68 3ngbG1 VAL 488 HB -0.01 0.00 0.25 -0.04 2.12 2.32 3ngbG1 VAL 488 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.77 3ngbG1 VAL 488 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.78 3ngbG1 VAL 489 H -0.03 0.62 0.42 -0.55 8.24 8.70 3ngbG1 VAL 489 HA 0.08 0.12 1.01 -0.75 4.13 4.59 3ngbG1 VAL 489 HB 0.02 -0.02 -0.08 -0.04 2.12 2.00 3ngbG1 VAL 489 HG13 -0.08 -0.03 -0.34 -0.04 0.97 0.48 3ngbG1 VAL 489 HG23 -0.59 0.03 -0.17 -0.04 0.95 0.18 3ngbG1 GLN 490 H 0.15 0.55 0.28 -0.55 8.47 8.90 3ngbG1 GLN 490 HA -0.06 0.20 1.07 -0.75 4.36 4.81 3ngbG1 GLN 490 HB2 0.19 -0.09 -0.09 -0.04 2.15 2.12 3ngbG1 GLN 490 HB3 0.07 -0.04 0.07 -0.04 2.02 2.07 3ngbG1 GLN 490 HG2 -0.15 0.17 -0.27 -0.04 2.40 2.11 3ngbG1 GLN 490 HG3 -0.72 0.09 -0.03 -0.04 2.39 1.69 3ngbG1 GLN 490 HE21 -0.03 -0.06 -0.04 -0.04 6.97 6.79 3ngbG1 GLN 490 HE22 -0.22 0.09 -0.03 -0.04 7.69 7.49 3ngbG1 ILE 491 H -0.08 0.52 0.30 -0.55 8.25 8.43 3ngbG1 ILE 491 HA 0.17 0.15 0.68 -0.75 4.18 4.43 3ngbG1 ILE 491 HB -0.02 0.02 0.13 -0.04 1.89 1.98 3ngbG1 ILE 491 HG12 0.05 -0.04 -0.06 -0.04 1.49 1.40 3ngbG1 ILE 491 HG13 0.18 0.12 -0.03 -0.04 1.21 1.44 3ngbG1 ILE 491 HG23 0.05 0.00 -0.14 -0.04 0.93 0.80 3ngbG1 ILE 491 HD13 -0.03 -0.04 -0.25 -0.04 0.88 0.51 3ngbG1 GLU 492 H 0.09 0.42 0.15 -0.55 8.60 8.71 3ngbG1 GLU 492 HA 0.00 0.19 0.62 -0.75 4.29 4.35 3ngbG1 GLU 492 HB2 0.01 -0.04 0.00 -0.04 2.09 2.02 3ngbG1 GLU 492 HB3 0.01 0.05 -0.21 -0.04 1.99 1.81 3ngbG1 GLU 492 HG2 0.07 0.06 -0.11 -0.04 2.34 2.32 3ngbG1 GLU 492 HG3 0.01 0.01 -0.10 -0.04 2.34 2.22