============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 2 1.040 23.510 252.948 166.777 -99.200 -91.000 TRP6 2 1.020 24.695 251.888 168.529 -99.200 -91.000 PHE 3 1.000 17.055 255.306 164.700 -99.200 -91.000 TYR 11 0.840 31.553 272.403 147.412 -99.200 -91.000 PHE 15 1.000 43.679 275.007 148.552 -99.200 -91.000 PHE 27 1.000 36.679 273.680 155.678 -99.200 -91.000 TYR 44 0.840 17.907 261.041 164.292 -99.200 -91.000 TRP 47 1.040 27.742 264.779 166.375 -99.200 -91.000 TRP6 47 1.020 29.393 264.655 164.685 -99.200 -91.000 HIS 51 0.900 35.708 256.913 156.552 -99.200 -91.000 TRP 52 1.040 34.579 264.706 159.334 -99.200 -91.000 TRP6 52 1.020 32.283 265.142 159.671 -99.200 -91.000 TYR 56 0.840 42.657 269.732 146.158 -99.200 -91.000 PHE 72 1.000 40.752 265.430 160.017 -99.200 -91.000 TYR 76 0.840 37.694 274.904 169.021 -99.200 -91.000 PHE 93 1.000 51.482 267.254 155.881 -99.200 -91.000 TRP 99 1.040 49.541 270.320 139.156 -99.200 -91.000 TRP6 99 1.020 50.245 268.065 139.066 -99.200 -91.000 HIS 109 0.900 31.306 256.408 142.261 -99.200 -91.000 PHE 128 1.000 36.427 261.557 167.773 -99.200 -91.000 TRP 132 1.040 26.057 257.949 172.288 -99.200 -91.000 TRP6 132 1.020 25.524 257.720 169.998 -99.200 -91.000 PHE 133 1.000 32.113 264.212 170.284 -99.200 -91.000 TRP 137 1.040 22.341 272.669 163.066 -99.200 -91.000 TRP6 137 1.020 21.867 270.597 164.074 -99.200 -91.000 HIS 147 0.900 41.515 273.936 178.392 -99.200 -91.000 TYR 152 0.840 30.543 273.004 171.685 -99.200 -91.000 PHE 157 1.000 40.376 268.761 156.428 -99.200 -91.000 PHE 163 1.000 56.292 281.168 148.144 -99.200 -91.000 HIS 173 0.900 34.980 272.514 143.551 -99.200 -91.000 TRP 175 1.040 34.441 267.201 146.271 -99.200 -91.000 TRP6 175 1.020 32.196 267.803 145.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ng0B1 ASP 62 HA -0.18 -0.07 0.23 -0.75 4.63 3.86 1ng0B1 ASP 62 HB2 -0.26 -0.02 0.05 -0.04 2.71 2.44 1ng0B1 ASP 62 HB3 -0.65 -0.06 0.09 -0.04 2.70 2.03 1ng0B1 TRP 63 H -0.81 0.11 0.13 -0.55 7.97 6.86 1ng0B1 TRP 63 HA -0.16 0.14 0.92 -0.75 4.62 4.76 1ng0B1 TRP 63 HB2 0.18 0.06 0.01 -0.04 3.23 3.43 1ng0B1 TRP 63 HB3 0.08 -0.04 -0.04 -0.04 3.23 3.20 1ng0B1 TRP 63 HD1 0.01 -0.04 -0.75 -0.04 7.22 6.40 1ng0B1 TRP 63 HE1 0.04 -0.04 -0.11 -0.04 10.20 10.04 1ng0B1 TRP 63 HE3 0.36 -0.00 -0.09 -0.04 7.59 7.82 1ng0B1 TRP 63 HZ2 0.03 -0.03 -0.04 -0.04 7.44 7.36 1ng0B1 TRP 63 HZ3 0.17 0.00 -0.04 -0.04 7.13 7.22 1ng0B1 TRP 63 HH2 0.04 -0.01 -0.03 -0.04 7.19 7.16 1ng0B1 PHE 64 H 0.40 0.79 0.38 -0.55 8.34 9.36 1ng0B1 PHE 64 HA 0.27 0.16 1.09 -0.75 4.62 5.38 1ng0B1 PHE 64 HB2 -0.10 -0.01 0.06 -0.04 3.15 3.06 1ng0B1 PHE 64 HB3 0.09 0.01 -0.01 -0.04 3.06 3.11 1ng0B1 PHE 64 HD2 0.14 0.03 -0.05 -0.04 7.28 7.35 1ng0B1 PHE 64 HE2 0.13 -0.03 -0.07 -0.04 7.38 7.38 1ng0B1 PHE 64 HZ 0.08 -0.03 -0.09 -0.04 7.32 7.24 1ng0B1 ASP 65 H 0.29 0.21 0.17 -0.55 8.40 8.52 1ng0B1 ASP 65 HA 0.19 0.22 0.97 -0.75 4.63 5.25 1ng0B1 ASP 65 HB2 0.28 0.02 0.03 -0.04 2.71 3.00 1ng0B1 ASP 65 HB3 0.18 0.02 0.13 -0.04 2.70 2.99 1ng0B1 THR 66 H 0.14 0.50 0.35 -0.55 8.28 8.71 1ng0B1 THR 66 HA 0.11 0.09 0.46 -0.75 4.39 4.30 1ng0B1 THR 66 HB 0.09 -0.02 0.05 -0.04 4.32 4.41 1ng0B1 THR 66 HG23 0.12 0.04 0.00 -0.04 1.22 1.34 1ng0B1 GLY 67 H 0.10 -0.06 -0.05 -0.55 8.43 7.88 1ng0B1 GLY 67 HA2 0.06 -0.04 0.29 -0.51 4.01 3.81 1ng0B1 GLY 67 HA3 0.06 0.19 0.59 -0.51 4.01 4.34 1ng0B1 MET 68 H 0.02 0.06 0.12 -0.55 8.47 8.13 1ng0B1 MET 68 HA 0.03 0.23 0.54 -0.75 4.52 4.57 1ng0B1 MET 68 HB2 -0.01 -0.04 0.09 -0.04 2.15 2.16 1ng0B1 MET 68 HB3 -0.01 0.07 -0.07 -0.04 2.03 1.98 1ng0B1 MET 68 HG2 -0.04 -0.11 -0.03 -0.04 2.63 2.41 1ng0B1 MET 68 HG3 -0.07 0.04 -0.01 -0.04 2.56 2.48 1ng0B1 MET 68 HE3 -0.01 0.02 -0.08 -0.04 2.10 1.99 1ng0B1 ILE 69 H 0.01 0.47 0.43 -0.55 8.25 8.60 1ng0B1 ILE 69 HA 0.02 0.16 0.88 -0.75 4.18 4.48 1ng0B1 ILE 69 HB 0.01 -0.05 0.05 -0.04 1.89 1.87 1ng0B1 ILE 69 HG12 0.04 0.05 -0.05 -0.04 1.49 1.48 1ng0B1 ILE 69 HG13 0.05 0.18 -0.66 -0.04 1.21 0.73 1ng0B1 ILE 69 HG23 0.03 -0.04 -0.12 -0.04 0.93 0.76 1ng0B1 ILE 69 HD13 0.06 -0.03 -0.07 -0.04 0.88 0.79 1ng0B1 THR 70 H 0.02 0.17 0.21 -0.55 8.28 8.12 1ng0B1 THR 70 HA 0.01 0.40 1.07 -0.75 4.39 5.12 1ng0B1 THR 70 HB 0.01 -0.07 0.20 -0.04 4.32 4.42 1ng0B1 THR 70 HG23 0.04 -0.04 -0.10 -0.04 1.22 1.08 1ng0B1 SER 71 H 0.08 0.61 0.43 -0.55 8.46 9.04 1ng0B1 SER 71 HA 0.15 0.12 0.99 -0.75 4.49 4.99 1ng0B1 SER 71 HB2 -0.07 0.03 0.02 -0.04 3.95 3.88 1ng0B1 SER 71 HB3 0.01 0.02 0.01 -0.04 3.93 3.93 1ng0B1 TYR 72 H 0.23 0.13 0.19 -0.55 8.29 8.29 1ng0B1 TYR 72 HA -0.58 0.11 0.74 -0.75 4.56 4.08 1ng0B1 TYR 72 HB2 -0.06 0.01 0.12 -0.04 3.06 3.09 1ng0B1 TYR 72 HB3 -0.11 -0.00 0.20 -0.04 2.98 3.03 1ng0B1 TYR 72 HD2 -1.23 0.04 0.00 -0.04 7.15 5.93 1ng0B1 TYR 72 HE2 -0.49 -0.00 -0.07 -0.04 6.85 6.25 1ng0B1 LEU 73 H -0.58 0.59 0.44 -0.55 8.37 8.28 1ng0B1 LEU 73 HA -0.24 0.09 0.59 -0.75 4.35 4.04 1ng0B1 LEU 73 HB2 -0.33 -0.06 -0.13 -0.04 1.64 1.09 1ng0B1 LEU 73 HB3 -0.47 0.05 -0.08 -0.04 1.64 1.09 1ng0B1 LEU 73 HG -0.56 -0.00 -0.07 -0.04 1.64 0.96 1ng0B1 LEU 73 HD13 -0.10 0.00 -0.09 -0.04 0.93 0.70 1ng0B1 LEU 73 HD23 -0.50 -0.01 -0.20 -0.04 0.89 0.14 1ng0B1 GLY 74 H -1.39 0.17 0.16 -0.55 8.43 6.82 1ng0B1 GLY 74 HA2 -0.80 -0.01 0.28 -0.51 4.01 2.97 1ng0B1 GLY 74 HA3 -0.20 0.23 0.74 -0.51 4.01 4.27 1ng0B1 GLY 75 H 0.02 0.12 0.14 -0.55 8.43 8.16 1ng0B1 GLY 75 HA2 0.25 0.09 0.80 -0.51 4.01 4.64 1ng0B1 GLY 75 HA3 0.21 0.04 0.33 -0.51 4.01 4.07 1ng0B1 PHE 76 H 0.28 0.76 0.25 -0.55 8.34 9.07 1ng0B1 PHE 76 HA 0.10 0.10 0.64 -0.75 4.62 4.71 1ng0B1 PHE 76 HB2 0.24 0.02 -0.16 -0.04 3.15 3.20 1ng0B1 PHE 76 HB3 0.20 -0.11 0.10 -0.04 3.06 3.21 1ng0B1 PHE 76 HD2 0.11 -0.03 -0.09 -0.04 7.28 7.22 1ng0B1 PHE 76 HE2 -0.03 -0.02 -0.24 -0.04 7.38 7.04 1ng0B1 PHE 76 HZ -0.06 0.01 -0.08 -0.04 7.32 7.16 1ng0B1 GLN 77 H 0.01 0.20 0.09 -0.55 8.47 8.23 1ng0B1 GLN 77 HA -0.15 0.23 0.86 -0.75 4.36 4.54 1ng0B1 GLN 77 HB2 -0.06 -0.04 0.04 -0.04 2.15 2.05 1ng0B1 GLN 77 HB3 -0.07 -0.00 -0.05 -0.04 2.02 1.86 1ng0B1 GLN 77 HG2 0.03 0.10 -0.09 -0.04 2.40 2.40 1ng0B1 GLN 77 HG3 -0.01 0.01 -0.04 -0.04 2.39 2.31 1ng0B1 GLN 77 HE21 0.07 -0.00 -0.10 -0.04 6.97 6.90 1ng0B1 GLN 77 HE22 0.07 0.00 -0.10 -0.04 7.69 7.62 1ng0B1 ARG 78 H -0.19 0.69 0.36 -0.55 8.46 8.77 1ng0B1 ARG 78 HA -0.23 0.12 1.00 -0.75 4.34 4.48 1ng0B1 ARG 78 HB2 -0.19 -0.00 0.16 -0.04 1.90 1.83 1ng0B1 ARG 78 HB3 -0.12 0.01 0.01 -0.04 1.80 1.65 1ng0B1 ARG 78 HG2 -0.37 0.01 0.01 -0.04 1.67 1.28 1ng0B1 ARG 78 HG3 -0.79 0.02 -0.28 -0.04 1.67 0.58 1ng0B1 ARG 78 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 1ng0B1 ARG 78 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.14 1ng0B1 THR 79 H -0.09 0.19 0.12 -0.55 8.28 7.95 1ng0B1 THR 79 HA -0.05 0.04 0.81 -0.75 4.39 4.44 1ng0B1 THR 79 HB -0.04 0.11 -0.00 -0.04 4.32 4.34 1ng0B1 THR 79 HG23 -0.05 -0.01 -0.04 -0.04 1.22 1.09 1ng0B1 ALA 80 H -0.04 0.04 0.13 -0.55 8.40 7.99 1ng0B1 ALA 80 HA -0.04 0.20 0.26 -0.75 4.34 4.00 1ng0B1 ALA 80 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.36 1ng0B1 GLY 81 H -0.05 0.56 0.19 -0.55 8.43 8.59 1ng0B1 GLY 81 HA2 -0.07 -0.02 0.35 -0.51 4.01 3.76 1ng0B1 GLY 81 HA3 -0.05 0.05 0.35 -0.51 4.01 3.86 1ng0B1 THR 82 H -0.06 0.40 -0.69 -0.55 8.28 7.38 1ng0B1 THR 82 HA -0.09 0.17 0.96 -0.75 4.39 4.68 1ng0B1 THR 82 HB -0.05 0.07 -0.07 -0.04 4.32 4.23 1ng0B1 THR 82 HG23 -0.05 -0.01 -0.18 -0.04 1.22 0.94 1ng0B1 THR 83 H -0.07 0.16 0.08 -0.55 8.28 7.89 1ng0B1 THR 83 HA -0.04 -0.02 0.42 -0.75 4.39 3.99 1ng0B1 THR 83 HB -0.01 0.20 -0.01 -0.04 4.32 4.45 1ng0B1 THR 83 HG23 -0.07 -0.04 -0.21 -0.04 1.22 0.87 1ng0B1 ASP 84 H -0.03 0.04 0.24 -0.55 8.40 8.11 1ng0B1 ASP 84 HA -0.04 0.03 0.37 -0.75 4.63 4.24 1ng0B1 ASP 84 HB2 -0.10 -0.08 0.30 -0.04 2.71 2.79 1ng0B1 ASP 84 HB3 0.01 -0.10 0.10 -0.04 2.70 2.67 1ng0B1 SER 85 H -0.03 0.08 0.01 -0.55 8.46 7.97 1ng0B1 SER 85 HA -0.01 0.31 0.61 -0.75 4.49 4.65 1ng0B1 SER 85 HB2 -0.05 -0.04 0.09 -0.04 3.95 3.90 1ng0B1 SER 85 HB3 -0.03 0.11 0.13 -0.04 3.93 4.10 1ng0B1 GLN 86 H 0.01 0.38 0.25 -0.55 8.47 8.56 1ng0B1 GLN 86 HA -0.14 0.09 0.77 -0.75 4.36 4.33 1ng0B1 GLN 86 HB2 0.13 -0.02 0.14 -0.04 2.15 2.36 1ng0B1 GLN 86 HB3 -0.28 0.06 -0.01 -0.04 2.02 1.75 1ng0B1 GLN 86 HG2 -0.07 0.03 0.04 -0.04 2.40 2.36 1ng0B1 GLN 86 HG3 0.00 -0.11 0.00 -0.04 2.39 2.25 1ng0B1 GLN 86 HE21 0.21 0.42 0.15 -0.04 6.97 7.71 1ng0B1 GLN 86 HE22 0.07 0.00 0.02 -0.04 7.69 7.74 1ng0B1 VAL 87 H -0.29 0.19 0.20 -0.55 8.24 7.79 1ng0B1 VAL 87 HA -0.07 0.34 1.13 -0.75 4.13 4.77 1ng0B1 VAL 87 HB -0.12 -0.04 0.10 -0.04 2.12 2.01 1ng0B1 VAL 87 HG13 -0.06 -0.01 -0.25 -0.04 0.97 0.62 1ng0B1 VAL 87 HG23 -0.10 0.01 -0.22 -0.04 0.95 0.60 1ng0B1 PHE 88 H 0.30 0.79 0.31 -0.55 8.34 9.19 1ng0B1 PHE 88 HA 0.06 0.17 1.04 -0.75 4.62 5.14 1ng0B1 PHE 88 HB2 0.29 -0.07 0.06 -0.04 3.15 3.39 1ng0B1 PHE 88 HB3 0.17 0.08 -0.03 -0.04 3.06 3.23 1ng0B1 PHE 88 HD2 0.06 0.09 -0.11 -0.04 7.28 7.28 1ng0B1 PHE 88 HE2 -0.01 0.07 -0.14 -0.04 7.38 7.25 1ng0B1 PHE 88 HZ 0.01 0.01 -0.17 -0.04 7.32 7.13 1ng0B1 ILE 89 H 0.13 0.16 0.15 -0.55 8.25 8.14 1ng0B1 ILE 89 HA 0.12 0.11 0.67 -0.75 4.18 4.33 1ng0B1 ILE 89 HB 0.06 -0.03 0.09 -0.04 1.89 1.97 1ng0B1 ILE 89 HG12 0.18 0.03 -0.05 -0.04 1.49 1.61 1ng0B1 ILE 89 HG13 0.08 -0.04 -0.02 -0.04 1.21 1.19 1ng0B1 ILE 89 HG23 0.01 0.02 -0.19 -0.04 0.93 0.72 1ng0B1 ILE 89 HD13 0.09 0.01 -0.01 -0.04 0.88 0.93 1ng0B1 VAL 90 H -0.02 0.60 0.30 -0.55 8.24 8.57 1ng0B1 VAL 90 HA -0.17 0.03 0.49 -0.75 4.13 3.73 1ng0B1 VAL 90 HB -0.36 -0.08 0.23 -0.04 2.12 1.86 1ng0B1 VAL 90 HG13 -1.55 -0.01 -0.15 -0.04 0.97 -0.78 1ng0B1 VAL 90 HG23 -0.08 0.01 -0.22 -0.04 0.95 0.62 1ng0B1 SER 91 H -0.01 0.40 0.24 -0.55 8.46 8.54 1ng0B1 SER 91 HA -0.71 0.15 0.54 -0.75 4.49 3.72 1ng0B1 SER 91 HB2 -0.19 0.18 -0.10 -0.04 3.95 3.79 1ng0B1 SER 91 HB3 -0.16 -0.01 -0.17 -0.04 3.93 3.55 1ng0B1 PRO 92 HA 0.04 0.04 0.44 -0.51 4.44 4.46 1ng0B1 PRO 92 HB2 -0.26 0.14 -0.23 -0.04 2.28 1.89 1ng0B1 PRO 92 HB3 -0.08 -0.04 -0.11 -0.04 2.02 1.75 1ng0B1 PRO 92 HG2 -0.96 0.13 -0.06 -0.04 2.03 1.09 1ng0B1 PRO 92 HG3 -0.80 0.00 -0.08 -0.04 2.03 1.11 1ng0B1 PRO 92 HD2 -1.15 0.15 0.14 -0.04 3.68 2.77 1ng0B1 PRO 92 HD3 -2.25 0.19 0.15 -0.04 3.65 1.69 1ng0B1 ALA 93 H -0.59 0.15 -0.21 -0.55 8.40 7.20 1ng0B1 ALA 93 HA -0.53 0.11 0.27 -0.75 4.34 3.43 1ng0B1 ALA 93 HB3 -0.61 0.05 0.02 -0.04 1.41 0.83 1ng0B1 ALA 94 H -0.04 0.11 -0.26 -0.55 8.40 7.65 1ng0B1 ALA 94 HA 0.09 0.17 0.56 -0.75 4.34 4.41 1ng0B1 ALA 94 HB3 0.05 -0.00 0.05 -0.04 1.41 1.47 1ng0B1 LEU 95 H 0.04 0.64 -0.21 -0.55 8.37 8.30 1ng0B1 LEU 95 HA 0.04 0.09 0.55 -0.75 4.35 4.28 1ng0B1 LEU 95 HB2 0.04 -0.14 0.10 -0.04 1.64 1.60 1ng0B1 LEU 95 HB3 0.02 -0.11 0.04 -0.04 1.64 1.54 1ng0B1 LEU 95 HG 0.05 0.11 0.05 -0.04 1.64 1.81 1ng0B1 LEU 95 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1ng0B1 LEU 95 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 1ng0B1 ASP 96 H 0.07 0.14 0.23 -0.55 8.40 8.28 1ng0B1 ASP 96 HA 0.07 0.15 0.35 -0.75 4.63 4.44 1ng0B1 ASP 96 HB2 0.08 0.04 0.23 -0.04 2.71 3.02 1ng0B1 ASP 96 HB3 0.07 -0.11 0.21 -0.04 2.70 2.83 1ng0B1 ARG 97 H 0.06 0.03 -0.02 -0.55 8.46 7.98 1ng0B1 ARG 97 HA 0.06 0.22 0.79 -0.75 4.34 4.65 1ng0B1 ARG 97 HB2 0.05 -0.03 0.12 -0.04 1.90 2.00 1ng0B1 ARG 97 HB3 0.06 0.05 -0.00 -0.04 1.80 1.86 1ng0B1 ARG 97 HG2 0.05 0.04 -0.01 -0.04 1.67 1.71 1ng0B1 ARG 97 HG3 0.05 -0.07 0.02 -0.04 1.67 1.64 1ng0B1 ARG 97 HD2 0.04 0.00 0.03 -0.04 3.22 3.25 1ng0B1 ARG 97 HD3 0.04 0.04 0.06 -0.04 3.22 3.32 1ng0B1 VAL 98 H 0.06 0.05 -0.04 -0.55 8.24 7.75 1ng0B1 VAL 98 HA 0.09 0.07 0.31 -0.75 4.13 3.84 1ng0B1 VAL 98 HB 0.04 0.03 0.01 -0.04 2.12 2.15 1ng0B1 VAL 98 HG13 0.08 0.01 -0.11 -0.04 0.97 0.91 1ng0B1 VAL 98 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 1ng0B1 GLY 99 H 0.09 0.19 -0.34 -0.55 8.43 7.83 1ng0B1 GLY 99 HA2 0.20 -0.07 0.06 -0.51 4.01 3.68 1ng0B1 GLY 99 HA3 0.19 0.32 0.16 -0.51 4.01 4.17 1ng0B1 THR 100 H 0.12 0.21 -0.45 -0.55 8.28 7.61 1ng0B1 THR 100 HA 0.06 0.05 0.40 -0.75 4.39 4.15 1ng0B1 THR 100 HB 0.07 0.08 0.20 -0.04 4.32 4.62 1ng0B1 THR 100 HG23 0.02 -0.03 -0.12 -0.04 1.22 1.05 1ng0B1 ILE 101 H 0.11 0.53 -0.02 -0.55 8.25 8.32 1ng0B1 ILE 101 HA 0.12 -0.00 0.38 -0.75 4.18 3.92 1ng0B1 ILE 101 HB 0.13 0.04 0.11 -0.04 1.89 2.13 1ng0B1 ILE 101 HG12 0.09 -0.04 0.02 -0.04 1.49 1.51 1ng0B1 ILE 101 HG13 0.09 0.18 0.06 -0.04 1.21 1.50 1ng0B1 ILE 101 HG23 0.18 -0.01 -0.16 -0.04 0.93 0.90 1ng0B1 ILE 101 HD13 0.08 -0.03 -0.07 -0.04 0.88 0.82 1ng0B1 ALA 102 H 0.21 0.75 -0.15 -0.55 8.40 8.65 1ng0B1 ALA 102 HA 0.34 -0.04 0.27 -0.75 4.34 4.16 1ng0B1 ALA 102 HB3 0.22 0.00 -0.05 -0.04 1.41 1.55 1ng0B1 LYS 103 H 0.20 0.36 -0.57 -0.55 8.42 7.86 1ng0B1 LYS 103 HA -0.33 0.06 0.31 -0.75 4.32 3.61 1ng0B1 LYS 103 HB2 -0.24 0.15 0.17 -0.04 1.87 1.91 1ng0B1 LYS 103 HB3 -0.23 -0.06 0.06 -0.04 1.79 1.53 1ng0B1 LYS 103 HG2 -0.57 -0.10 0.13 -0.04 1.46 0.89 1ng0B1 LYS 103 HG3 -1.63 0.03 0.11 -0.04 1.46 -0.07 1ng0B1 LYS 103 HD2 -0.77 0.05 0.00 -0.04 1.69 0.93 1ng0B1 LYS 103 HD3 -0.49 -0.11 -0.00 -0.04 1.68 1.04 1ng0B1 LYS 103 HE2 -2.74 -0.03 0.00 -0.04 2.99 0.18 1ng0B1 LYS 103 HE3 -0.80 -0.10 0.00 -0.04 2.99 2.05 1ng0B1 ALA 104 H 0.07 0.46 -0.34 -0.55 8.40 8.04 1ng0B1 ALA 104 HA -0.15 0.11 0.62 -0.75 4.34 4.16 1ng0B1 ALA 104 HB3 -0.23 -0.03 0.14 -0.04 1.41 1.25 1ng0B1 TYR 105 H 0.23 0.63 -0.36 -0.55 8.29 8.24 1ng0B1 TYR 105 HA 0.07 0.29 1.01 -0.75 4.56 5.18 1ng0B1 TYR 105 HB2 0.18 0.06 0.04 -0.04 3.06 3.30 1ng0B1 TYR 105 HB3 0.15 -0.05 0.04 -0.04 2.98 3.08 1ng0B1 TYR 105 HD2 0.12 0.04 -0.24 -0.04 7.15 7.03 1ng0B1 TYR 105 HE2 -0.05 -0.03 -0.13 -0.04 6.85 6.59 1ng0B1 ALA 106 H 0.20 0.44 0.22 -0.55 8.40 8.71 1ng0B1 ALA 106 HA 0.19 0.19 0.77 -0.75 4.34 4.74 1ng0B1 ALA 106 HB3 0.08 -0.04 -0.01 -0.04 1.41 1.41 1ng0B1 LEU 107 H 0.17 0.63 0.40 -0.55 8.37 9.03 1ng0B1 LEU 107 HA 0.33 0.34 1.18 -0.75 4.35 5.44 1ng0B1 LEU 107 HB2 -0.29 -0.12 0.01 -0.04 1.64 1.21 1ng0B1 LEU 107 HB3 0.17 0.01 0.03 -0.04 1.64 1.81 1ng0B1 LEU 107 HG -0.04 -0.04 -0.10 -0.04 1.64 1.42 1ng0B1 LEU 107 HD13 -0.38 -0.03 -0.11 -0.04 0.93 0.37 1ng0B1 LEU 107 HD23 0.09 0.05 -0.26 -0.04 0.89 0.74 1ng0B1 TRP 108 H 0.58 0.61 0.39 -0.55 7.97 9.00 1ng0B1 TRP 108 HA 0.37 0.37 0.89 -0.75 4.62 5.50 1ng0B1 TRP 108 HB2 0.14 -0.05 0.10 -0.04 3.23 3.37 1ng0B1 TRP 108 HB3 0.16 0.05 -0.26 -0.04 3.23 3.14 1ng0B1 TRP 108 HD1 0.15 0.14 -0.32 -0.04 7.22 7.15 1ng0B1 TRP 108 HE1 -0.08 0.12 -0.13 -0.04 10.20 10.08 1ng0B1 TRP 108 HE3 0.05 -0.02 -0.21 -0.04 7.59 7.38 1ng0B1 TRP 108 HZ2 -0.54 0.22 0.09 -0.04 7.44 7.17 1ng0B1 TRP 108 HZ3 -0.06 -0.06 -0.18 -0.04 7.13 6.79 1ng0B1 TRP 108 HH2 -0.95 -0.02 -0.29 -0.04 7.19 5.90 1ng0B1 ARG 109 H 0.24 0.37 0.34 -0.55 8.46 8.85 1ng0B1 ARG 109 HA -0.58 0.17 0.75 -0.75 4.34 3.93 1ng0B1 ARG 109 HB2 -0.80 0.17 0.02 -0.04 1.90 1.25 1ng0B1 ARG 109 HB3 -0.55 -0.16 0.06 -0.04 1.80 1.11 1ng0B1 ARG 109 HG2 -0.32 -0.03 -0.43 -0.04 1.67 0.85 1ng0B1 ARG 109 HG3 -0.37 0.14 0.04 -0.04 1.67 1.44 1ng0B1 ARG 109 HD2 -0.71 -0.18 -0.11 -0.04 3.22 2.18 1ng0B1 ARG 109 HD3 -0.43 -0.05 -0.12 -0.04 3.22 2.58 1ng0B1 PRO 110 HA 0.10 0.05 0.67 -0.51 4.44 4.75 1ng0B1 PRO 110 HB2 -0.23 0.01 -0.04 -0.04 2.28 1.98 1ng0B1 PRO 110 HB3 -0.09 0.00 -0.04 -0.04 2.02 1.85 1ng0B1 PRO 110 HG2 -1.32 0.05 0.02 -0.04 2.03 0.74 1ng0B1 PRO 110 HG3 -1.71 0.04 -0.04 -0.04 2.03 0.28 1ng0B1 PRO 110 HD2 -0.58 0.13 0.19 -0.04 3.68 3.39 1ng0B1 PRO 110 HD3 -1.17 0.17 0.17 -0.04 3.65 2.78 1ng0B1 LYS 111 H 0.12 0.65 0.48 -0.55 8.42 9.12 1ng0B1 LYS 111 HA 0.00 0.19 0.82 -0.75 4.32 4.58 1ng0B1 LYS 111 HB2 0.08 0.00 -0.03 -0.04 1.87 1.88 1ng0B1 LYS 111 HB3 0.04 -0.04 -0.03 -0.04 1.79 1.72 1ng0B1 LYS 111 HG2 -0.04 -0.00 -0.19 -0.04 1.46 1.18 1ng0B1 LYS 111 HG3 -0.03 -0.04 -0.13 -0.04 1.46 1.21 1ng0B1 LYS 111 HD2 -0.12 0.16 -0.32 -0.04 1.69 1.37 1ng0B1 LYS 111 HD3 -0.25 0.02 -0.17 -0.04 1.68 1.24 1ng0B1 LYS 111 HE2 -0.07 -0.04 -0.05 -0.04 2.99 2.79 1ng0B1 LYS 111 HE3 -0.04 -0.04 0.01 -0.04 2.99 2.88 1ng0B1 HIS 112 H 0.22 0.41 0.32 -0.55 8.41 8.81 1ng0B1 HIS 112 HA 0.08 0.14 0.71 -0.75 4.63 4.80 1ng0B1 HIS 112 HB2 0.04 0.05 -0.21 -0.04 3.26 3.10 1ng0B1 HIS 112 HB3 0.04 -0.09 -0.01 -0.04 3.20 3.10 1ng0B1 HIS 112 HD2 -0.03 0.03 -0.31 -0.04 6.97 6.62 1ng0B1 HIS 112 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.62 1ng0B1 TRP 113 H -0.20 0.24 0.01 -0.55 7.97 7.48 1ng0B1 TRP 113 HA -0.08 0.20 0.85 -0.75 4.62 4.83 1ng0B1 TRP 113 HB2 -0.06 -0.01 -0.24 -0.04 3.23 2.87 1ng0B1 TRP 113 HB3 -0.17 -0.04 0.14 -0.04 3.23 3.12 1ng0B1 TRP 113 HD1 0.08 -0.04 -0.19 -0.04 7.22 7.04 1ng0B1 TRP 113 HE1 0.01 0.02 -0.17 -0.04 10.20 10.02 1ng0B1 TRP 113 HE3 0.14 -0.00 -0.09 -0.04 7.59 7.60 1ng0B1 TRP 113 HZ2 -0.01 0.07 -0.08 -0.04 7.44 7.38 1ng0B1 TRP 113 HZ3 0.14 -0.02 -0.20 -0.04 7.13 7.01 1ng0B1 TRP 113 HH2 -0.12 0.04 -0.52 -0.04 7.19 6.55 1ng0B1 GLU 114 H -0.30 0.74 0.26 -0.55 8.60 8.75 1ng0B1 GLU 114 HA -0.04 0.25 1.17 -0.75 4.29 4.92 1ng0B1 GLU 114 HB2 -0.25 -0.07 -0.10 -0.04 2.09 1.63 1ng0B1 GLU 114 HB3 -0.10 0.05 0.06 -0.04 1.99 1.96 1ng0B1 GLU 114 HG2 -0.00 0.00 -0.50 -0.04 2.34 1.80 1ng0B1 GLU 114 HG3 0.01 -0.01 -0.35 -0.04 2.34 1.95 1ng0B1 ILE 115 H -0.12 0.63 0.32 -0.55 8.25 8.53 1ng0B1 ILE 115 HA -0.19 0.33 1.07 -0.75 4.18 4.63 1ng0B1 ILE 115 HB -0.58 0.01 0.13 -0.04 1.89 1.41 1ng0B1 ILE 115 HG12 -1.15 -0.01 -0.14 -0.04 1.49 0.15 1ng0B1 ILE 115 HG13 -0.47 0.03 -0.16 -0.04 1.21 0.57 1ng0B1 ILE 115 HG23 -0.07 -0.01 -0.28 -0.04 0.93 0.54 1ng0B1 ILE 115 HD13 -0.54 -0.04 -0.19 -0.04 0.88 0.06 1ng0B1 VAL 116 H 0.05 0.65 0.31 -0.55 8.24 8.70 1ng0B1 VAL 116 HA 0.07 0.25 1.11 -0.75 4.13 4.81 1ng0B1 VAL 116 HB 0.05 -0.05 -0.07 -0.04 2.12 2.01 1ng0B1 VAL 116 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.78 1ng0B1 VAL 116 HG23 0.09 0.02 -0.29 -0.04 0.95 0.72 1ng0B1 TYR 117 H 0.19 0.65 0.29 -0.55 8.29 8.87 1ng0B1 TYR 117 HA 0.12 0.21 0.87 -0.75 4.56 5.01 1ng0B1 TYR 117 HB2 -0.05 -0.04 -0.06 -0.04 3.06 2.87 1ng0B1 TYR 117 HB3 -0.03 0.01 0.10 -0.04 2.98 3.01 1ng0B1 TYR 117 HD2 -0.07 -0.02 -0.23 -0.04 7.15 6.79 1ng0B1 TYR 117 HE2 -0.00 0.02 -0.23 -0.04 6.85 6.60 1ng0B1 LEU 118 H -0.17 0.57 0.30 -0.55 8.37 8.53 1ng0B1 LEU 118 HA -0.08 0.18 0.83 -0.75 4.35 4.53 1ng0B1 LEU 118 HB2 0.38 -0.07 0.09 -0.04 1.64 2.01 1ng0B1 LEU 118 HB3 0.08 0.07 -0.01 -0.04 1.64 1.73 1ng0B1 LEU 118 HG 0.16 0.00 -0.44 -0.04 1.64 1.32 1ng0B1 LEU 118 HD13 -0.25 -0.01 -0.11 -0.04 0.93 0.53 1ng0B1 LEU 118 HD23 0.00 0.03 -0.13 -0.04 0.89 0.75 1ng0B1 PRO 119 HA -0.17 0.15 0.66 -0.51 4.44 4.57 1ng0B1 PRO 119 HB2 0.17 -0.07 0.11 -0.04 2.28 2.45 1ng0B1 PRO 119 HB3 0.21 0.17 -0.08 -0.04 2.02 2.28 1ng0B1 PRO 119 HG2 0.08 -0.02 -0.07 -0.04 2.03 1.97 1ng0B1 PRO 119 HG3 0.16 -0.02 -0.33 -0.04 2.03 1.80 1ng0B1 PRO 119 HD2 0.00 -0.01 -0.05 -0.04 3.68 3.58 1ng0B1 PRO 119 HD3 0.01 0.38 -0.06 -0.04 3.65 3.93 1ng0B1 ARG 120 H 0.05 0.55 0.46 -0.55 8.46 8.97 1ng0B1 ARG 120 HA 0.03 0.09 0.61 -0.75 4.34 4.32 1ng0B1 ARG 120 HB2 -0.01 -0.06 0.16 -0.04 1.90 1.94 1ng0B1 ARG 120 HB3 -0.10 0.03 -0.16 -0.04 1.80 1.53 1ng0B1 ARG 120 HG2 -0.07 0.13 -0.60 -0.04 1.67 1.10 1ng0B1 ARG 120 HG3 -0.03 -0.02 -0.16 -0.04 1.67 1.42 1ng0B1 ARG 120 HD2 -0.80 -0.07 -0.22 -0.04 3.22 2.08 1ng0B1 ARG 120 HD3 -0.22 0.12 -0.16 -0.04 3.22 2.92 1ng0B1 CYS 121 H 0.13 0.10 0.25 -0.55 8.50 8.43 1ng0B1 CYS 121 HA 0.07 0.21 1.01 -0.75 4.58 5.11 1ng0B1 CYS 121 HB2 0.13 -0.13 0.17 -0.04 2.97 3.10 1ng0B1 CYS 121 HB3 0.12 0.02 0.08 -0.04 2.97 3.15 1ng0B1 SER 122 H 0.08 0.10 0.19 -0.55 8.46 8.28 1ng0B1 SER 122 HA 0.00 0.16 0.58 -0.75 4.49 4.49 1ng0B1 SER 122 HB2 0.00 0.11 0.12 -0.04 3.95 4.15 1ng0B1 SER 122 HB3 0.03 0.03 0.19 -0.04 3.93 4.14 1ng0B1 THR 123 H -0.16 0.18 0.19 -0.55 8.28 7.94 1ng0B1 THR 123 HA -0.95 0.12 0.36 -0.75 4.39 3.17 1ng0B1 THR 123 HB -0.82 0.03 0.13 -0.04 4.32 3.62 1ng0B1 THR 123 HG23 -0.51 0.01 0.08 -0.04 1.22 0.76 1ng0B1 GLN 124 H -0.07 -0.09 -0.62 -0.55 8.47 7.15 1ng0B1 GLN 124 HA -0.03 0.16 0.62 -0.75 4.36 4.35 1ng0B1 GLN 124 HB2 0.00 -0.05 -0.00 -0.04 2.15 2.06 1ng0B1 GLN 124 HB3 0.01 0.02 0.02 -0.04 2.02 2.03 1ng0B1 GLN 124 HG2 -0.06 -0.09 -0.05 -0.04 2.40 2.16 1ng0B1 GLN 124 HG3 -0.02 0.02 -0.01 -0.04 2.39 2.33 1ng0B1 GLN 124 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 1ng0B1 GLN 124 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 1ng0B1 THR 125 H 0.12 0.33 -0.15 -0.55 8.28 8.02 1ng0B1 THR 125 HA 0.12 -0.05 0.36 -0.75 4.39 4.06 1ng0B1 THR 125 HB 0.34 0.03 -0.01 -0.04 4.32 4.64 1ng0B1 THR 125 HG23 0.14 0.05 -0.04 -0.04 1.22 1.34 1ng0B1 ASP 126 H 0.11 0.04 0.19 -0.55 8.40 8.19 1ng0B1 ASP 126 HA 0.14 0.21 0.80 -0.75 4.63 5.03 1ng0B1 ASP 126 HB2 0.08 -0.03 0.05 -0.04 2.71 2.77 1ng0B1 ASP 126 HB3 0.05 -0.07 0.11 -0.04 2.70 2.76 1ng0B1 GLY 127 H 0.04 0.09 0.13 -0.55 8.43 8.15 1ng0B1 GLY 127 HA2 0.03 -0.02 0.38 -0.51 4.01 3.89 1ng0B1 GLY 127 HA3 0.07 0.19 0.59 -0.51 4.01 4.35 1ng0B1 SER 128 H 0.02 0.09 0.23 -0.55 8.46 8.26 1ng0B1 SER 128 HA -0.15 0.14 0.95 -0.75 4.49 4.67 1ng0B1 SER 128 HB2 -0.07 0.02 -0.14 -0.04 3.95 3.71 1ng0B1 SER 128 HB3 -0.16 0.08 -0.21 -0.04 3.93 3.61 1ng0B1 ILE 129 H -0.28 0.53 0.27 -0.55 8.25 8.22 1ng0B1 ILE 129 HA -0.18 0.28 0.98 -0.75 4.18 4.49 1ng0B1 ILE 129 HB -0.96 -0.02 -0.07 -0.04 1.89 0.80 1ng0B1 ILE 129 HG12 -0.57 0.05 -0.28 -0.04 1.49 0.65 1ng0B1 ILE 129 HG13 -1.00 0.06 0.04 -0.04 1.21 0.27 1ng0B1 ILE 129 HG23 -0.80 0.03 -0.11 -0.04 0.93 0.01 1ng0B1 ILE 129 HD13 -1.15 -0.01 -0.17 -0.04 0.88 -0.50 1ng0B1 GLU 130 H -0.20 0.55 0.31 -0.55 8.60 8.71 1ng0B1 GLU 130 HA -0.26 0.32 1.06 -0.75 4.29 4.65 1ng0B1 GLU 130 HB2 0.02 -0.05 -0.07 -0.04 2.09 1.94 1ng0B1 GLU 130 HB3 0.22 0.05 -0.06 -0.04 1.99 2.16 1ng0B1 GLU 130 HG2 0.04 0.04 -0.26 -0.04 2.34 2.11 1ng0B1 GLU 130 HG3 -0.01 -0.09 -0.60 -0.04 2.34 1.60 1ng0B1 MET 131 H -0.32 0.64 0.38 -0.55 8.47 8.62 1ng0B1 MET 131 HA -0.32 0.41 1.11 -0.75 4.52 4.96 1ng0B1 MET 131 HB2 -0.05 0.01 -0.06 -0.04 2.15 2.01 1ng0B1 MET 131 HB3 -0.04 0.01 0.04 -0.04 2.03 2.00 1ng0B1 MET 131 HG2 -0.26 0.04 -0.35 -0.04 2.63 2.02 1ng0B1 MET 131 HG3 -0.25 -0.04 -0.40 -0.04 2.56 1.83 1ng0B1 MET 131 HE3 0.00 0.01 -0.37 -0.04 2.10 1.70 1ng0B1 GLY 132 H -0.45 0.46 0.35 -0.55 8.43 8.24 1ng0B1 GLY 132 HA2 0.11 0.25 0.25 -0.51 4.01 4.11 1ng0B1 GLY 132 HA3 0.08 0.01 0.23 -0.51 4.01 3.82 1ng0B1 PHE 133 H 0.30 0.55 0.25 -0.55 8.34 8.87 1ng0B1 PHE 133 HA 0.15 0.32 1.19 -0.75 4.62 5.52 1ng0B1 PHE 133 HB2 0.11 -0.02 0.04 -0.04 3.15 3.24 1ng0B1 PHE 133 HB3 0.11 -0.01 -0.06 -0.04 3.06 3.06 1ng0B1 PHE 133 HD2 0.17 0.10 -0.27 -0.04 7.28 7.23 1ng0B1 PHE 133 HE2 0.12 -0.03 -0.42 -0.04 7.38 7.01 1ng0B1 PHE 133 HZ -0.04 0.02 -0.08 -0.04 7.32 7.18 1ng0B1 LEU 134 H 0.21 0.68 0.34 -0.55 8.37 9.05 1ng0B1 LEU 134 HA 0.07 0.08 0.89 -0.75 4.35 4.64 1ng0B1 LEU 134 HB2 0.01 -0.02 0.10 -0.04 1.64 1.68 1ng0B1 LEU 134 HB3 -0.01 0.04 -0.03 -0.04 1.64 1.61 1ng0B1 LEU 134 HG -0.00 -0.03 -0.31 -0.04 1.64 1.26 1ng0B1 LEU 134 HD13 -0.07 0.02 -0.21 -0.04 0.93 0.63 1ng0B1 LEU 134 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.82 1ng0B1 LEU 135 H 0.06 0.14 0.15 -0.55 8.37 8.17 1ng0B1 LEU 135 HA 0.09 0.25 0.83 -0.75 4.35 4.77 1ng0B1 LEU 135 HB2 0.03 -0.03 0.08 -0.04 1.64 1.68 1ng0B1 LEU 135 HB3 0.04 0.09 0.18 -0.04 1.64 1.91 1ng0B1 LEU 135 HG 0.07 -0.06 -0.01 -0.04 1.64 1.59 1ng0B1 LEU 135 HD13 -0.02 0.00 0.04 -0.04 0.93 0.92 1ng0B1 LEU 135 HD23 0.05 0.02 -0.13 -0.04 0.89 0.80 1ng0B1 ASP 136 H 0.04 0.11 -0.09 -0.55 8.40 7.91 1ng0B1 ASP 136 HA 0.08 0.28 0.93 -0.75 4.63 5.16 1ng0B1 ASP 136 HB2 0.05 0.09 -0.02 -0.04 2.71 2.79 1ng0B1 ASP 136 HB3 0.03 -0.05 0.14 -0.04 2.70 2.78 1ng0B1 TYR 137 H 0.17 0.27 0.06 -0.55 8.29 8.24 1ng0B1 TYR 137 HA -0.02 0.12 0.25 -0.75 4.56 4.16 1ng0B1 TYR 137 HB2 -0.05 0.07 0.05 -0.04 3.06 3.08 1ng0B1 TYR 137 HB3 -0.06 0.03 -0.05 -0.04 2.98 2.85 1ng0B1 TYR 137 HD2 -0.07 -0.01 -0.11 -0.04 7.15 6.91 1ng0B1 TYR 137 HE2 -0.06 0.01 -0.08 -0.04 6.85 6.69 1ng0B1 ALA 138 H 0.06 -0.03 -0.48 -0.55 8.40 7.40 1ng0B1 ALA 138 HA -0.05 0.09 0.48 -0.75 4.34 4.11 1ng0B1 ALA 138 HB3 -0.09 -0.03 -0.04 -0.04 1.41 1.21 1ng0B1 ASP 139 H -0.02 0.19 -0.24 -0.55 8.40 7.79 1ng0B1 ASP 139 HA -0.03 -0.05 0.38 -0.75 4.63 4.17 1ng0B1 ASP 139 HB2 -0.03 0.09 0.08 -0.04 2.71 2.81 1ng0B1 ASP 139 HB3 -0.02 0.07 0.03 -0.04 2.70 2.74 1ng0B1 SER 140 H -0.04 0.00 0.14 -0.55 8.46 8.01 1ng0B1 SER 140 HA -0.07 0.16 0.55 -0.75 4.49 4.37 1ng0B1 SER 140 HB2 -0.05 0.04 0.02 -0.04 3.95 3.93 1ng0B1 SER 140 HB3 -0.04 0.02 0.07 -0.04 3.93 3.93 1ng0B1 VAL 141 H -0.07 0.10 0.08 -0.55 8.24 7.81 1ng0B1 VAL 141 HA -0.07 0.14 0.46 -0.75 4.13 3.91 1ng0B1 VAL 141 HB -0.07 -0.05 0.04 -0.04 2.12 2.01 1ng0B1 VAL 141 HG13 -0.07 0.05 -0.18 -0.04 0.97 0.73 1ng0B1 VAL 141 HG23 -0.10 0.00 -0.05 -0.04 0.95 0.75 1ng0B1 PRO 142 HA -0.04 -0.08 0.33 -0.51 4.44 4.13 1ng0B1 PRO 142 HB2 -0.04 0.05 -0.06 -0.04 2.28 2.19 1ng0B1 PRO 142 HB3 -0.04 -0.10 -0.17 -0.04 2.02 1.67 1ng0B1 PRO 142 HG2 -0.03 0.06 -0.06 -0.04 2.03 1.95 1ng0B1 PRO 142 HG3 -0.04 0.06 -0.09 -0.04 2.03 1.92 1ng0B1 PRO 142 HD2 -0.05 0.09 0.06 -0.04 3.68 3.74 1ng0B1 PRO 142 HD3 -0.05 0.26 0.18 -0.04 3.65 4.01 1ng0B1 THR 143 H -0.03 -0.01 0.17 -0.55 8.28 7.85 1ng0B1 THR 143 HA -0.03 0.31 0.86 -0.75 4.39 4.77 1ng0B1 THR 143 HB -0.03 0.01 0.10 -0.04 4.32 4.36 1ng0B1 THR 143 HG23 -0.03 0.03 -0.04 -0.04 1.22 1.13 1ng0B1 ASN 144 H -0.03 0.00 0.08 -0.55 8.53 8.04 1ng0B1 ASN 144 HA -0.01 0.34 0.78 -0.75 4.76 5.12 1ng0B1 ASN 144 HB2 -0.01 -0.07 0.16 -0.04 2.88 2.92 1ng0B1 ASN 144 HB3 -0.01 0.15 -0.06 -0.04 2.79 2.83 1ng0B1 ASN 144 HD21 -0.03 0.04 -0.04 -0.04 7.03 6.97 1ng0B1 ASN 144 HD22 -0.02 0.11 -0.04 -0.04 7.74 7.74 1ng0B1 THR 145 H 0.00 0.22 0.13 -0.55 8.28 8.09 1ng0B1 THR 145 HA -0.01 0.17 0.37 -0.75 4.39 4.16 1ng0B1 THR 145 HB 0.00 -0.03 0.11 -0.04 4.32 4.37 1ng0B1 THR 145 HG23 0.03 0.02 -0.16 -0.04 1.22 1.06 1ng0B1 ARG 146 H -0.04 0.11 -0.03 -0.55 8.46 7.95 1ng0B1 ARG 146 HA -0.11 0.12 0.30 -0.75 4.34 3.90 1ng0B1 ARG 146 HB2 -0.04 0.01 0.09 -0.04 1.90 1.92 1ng0B1 ARG 146 HB3 -0.05 -0.04 0.01 -0.04 1.80 1.68 1ng0B1 ARG 146 HG2 -0.07 0.05 -0.20 -0.04 1.67 1.41 1ng0B1 ARG 146 HG3 -0.06 0.03 0.02 -0.04 1.67 1.61 1ng0B1 ARG 146 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.07 1ng0B1 ARG 146 HD3 -0.04 0.03 -0.05 -0.04 3.22 3.13 1ng0B1 THR 147 H -0.06 -0.01 -0.46 -0.55 8.28 7.20 1ng0B1 THR 147 HA -0.08 0.12 0.40 -0.75 4.39 4.09 1ng0B1 THR 147 HB -0.05 -0.11 0.05 -0.04 4.32 4.18 1ng0B1 THR 147 HG23 -0.05 0.02 -0.18 -0.04 1.22 0.98 1ng0B1 MET 148 H -0.09 0.35 -0.15 -0.55 8.47 8.03 1ng0B1 MET 148 HA -0.06 0.04 0.35 -0.75 4.52 4.10 1ng0B1 MET 148 HB2 -0.02 0.07 -0.02 -0.04 2.15 2.14 1ng0B1 MET 148 HB3 -0.05 0.04 0.06 -0.04 2.03 2.05 1ng0B1 MET 148 HG2 0.16 -0.05 -0.23 -0.04 2.63 2.48 1ng0B1 MET 148 HG3 0.28 0.01 -0.27 -0.04 2.56 2.54 1ng0B1 MET 148 HE3 -0.02 0.01 -0.44 -0.04 2.10 1.61 1ng0B1 ALA 149 H -0.38 0.53 -0.33 -0.55 8.40 7.68 1ng0B1 ALA 149 HA -2.20 0.03 0.33 -0.75 4.34 1.74 1ng0B1 ALA 149 HB3 -0.52 0.01 0.05 -0.04 1.41 0.90 1ng0B1 SER 150 H -0.21 0.35 -0.76 -0.55 8.46 7.29 1ng0B1 SER 150 HA -0.09 0.14 0.87 -0.75 4.49 4.65 1ng0B1 SER 150 HB2 -0.08 0.14 0.07 -0.04 3.95 4.04 1ng0B1 SER 150 HB3 -0.05 -0.08 0.15 -0.04 3.93 3.91 1ng0B1 SER 151 H -0.07 0.44 -0.08 -0.55 8.46 8.19 1ng0B1 SER 151 HA 0.03 0.07 0.67 -0.75 4.49 4.50 1ng0B1 SER 151 HB2 0.08 0.10 0.14 -0.04 3.95 4.24 1ng0B1 SER 151 HB3 0.02 -0.04 0.09 -0.04 3.93 3.96 1ng0B1 THR 152 H 0.12 0.33 0.28 -0.55 8.28 8.46 1ng0B1 THR 152 HA 0.10 0.06 0.57 -0.75 4.39 4.36 1ng0B1 THR 152 HB 0.19 0.03 0.17 -0.04 4.32 4.67 1ng0B1 THR 152 HG23 0.08 0.00 -0.08 -0.04 1.22 1.18 1ng0B1 SER 153 H 0.13 0.13 0.25 -0.55 8.46 8.42 1ng0B1 SER 153 HA 0.13 0.02 0.39 -0.75 4.49 4.28 1ng0B1 SER 153 HB2 0.48 0.13 -0.04 -0.04 3.95 4.48 1ng0B1 SER 153 HB3 0.24 -0.15 0.20 -0.04 3.93 4.18 1ng0B1 PHE 154 H 0.25 0.14 -0.09 -0.55 8.34 8.09 1ng0B1 PHE 154 HA 0.02 0.35 0.55 -0.75 4.62 4.79 1ng0B1 PHE 154 HB2 0.01 0.10 0.03 -0.04 3.15 3.24 1ng0B1 PHE 154 HB3 0.01 -0.06 0.09 -0.04 3.06 3.06 1ng0B1 PHE 154 HD2 -0.02 0.05 -0.13 -0.04 7.28 7.14 1ng0B1 PHE 154 HE2 -0.04 -0.07 -0.17 -0.04 7.38 7.06 1ng0B1 PHE 154 HZ -0.04 -0.09 -0.16 -0.04 7.32 6.99 1ng0B1 THR 155 H -0.70 0.48 0.39 -0.55 8.28 7.89 1ng0B1 THR 155 HA -0.41 0.09 0.76 -0.75 4.39 4.07 1ng0B1 THR 155 HB -0.19 -0.10 -0.05 -0.04 4.32 3.94 1ng0B1 THR 155 HG23 -0.15 -0.05 -0.11 -0.04 1.22 0.87 1ng0B1 THR 156 H -0.35 0.28 0.19 -0.55 8.28 7.84 1ng0B1 THR 156 HA -0.34 0.37 0.90 -0.75 4.39 4.56 1ng0B1 THR 156 HB -0.34 0.02 -0.09 -0.04 4.32 3.86 1ng0B1 THR 156 HG23 -0.08 -0.02 -0.07 -0.04 1.22 1.01 1ng0B1 SER 157 H -0.26 0.44 0.29 -0.55 8.46 8.38 1ng0B1 SER 157 HA -0.20 0.08 0.63 -0.75 4.49 4.24 1ng0B1 SER 157 HB2 -0.16 0.13 -0.16 -0.04 3.95 3.72 1ng0B1 SER 157 HB3 -0.22 0.02 -0.18 -0.04 3.93 3.50 1ng0B1 ASN 158 H -0.42 0.12 0.16 -0.55 8.53 7.84 1ng0B1 ASN 158 HA -0.39 0.15 0.49 -0.75 4.76 4.26 1ng0B1 ASN 158 HB2 -1.72 -0.07 0.10 -0.04 2.88 1.16 1ng0B1 ASN 158 HB3 -1.82 0.05 0.07 -0.04 2.79 1.05 1ng0B1 ASN 158 HD21 0.04 -0.00 0.02 -0.04 7.03 7.05 1ng0B1 ASN 158 HD22 -0.10 0.10 0.04 -0.04 7.74 7.74 1ng0B1 VAL 159 H -0.24 0.70 0.29 -0.55 8.24 8.44 1ng0B1 VAL 159 HA -0.08 0.07 0.27 -0.75 4.13 3.63 1ng0B1 VAL 159 HB 0.04 0.21 -0.18 -0.04 2.12 2.16 1ng0B1 VAL 159 HG13 0.20 -0.01 -0.24 -0.04 0.97 0.87 1ng0B1 VAL 159 HG23 0.30 -0.02 -0.15 -0.04 0.95 1.04 1ng0B1 TRP 160 H -0.71 0.01 -0.53 -0.55 7.97 6.19 1ng0B1 TRP 160 HA 0.13 0.16 0.81 -0.75 4.62 4.96 1ng0B1 TRP 160 HB2 0.05 -0.02 -0.02 -0.04 3.23 3.20 1ng0B1 TRP 160 HB3 0.07 0.07 -0.24 -0.04 3.23 3.09 1ng0B1 TRP 160 HD1 0.05 0.15 -0.09 -0.04 7.22 7.29 1ng0B1 TRP 160 HE1 0.03 0.08 0.01 -0.04 10.20 10.28 1ng0B1 TRP 160 HE3 0.05 -0.00 -0.53 -0.04 7.59 7.06 1ng0B1 TRP 160 HZ2 0.02 0.02 0.02 -0.04 7.44 7.45 1ng0B1 TRP 160 HZ3 0.03 -0.05 -0.03 -0.04 7.13 7.04 1ng0B1 TRP 160 HH2 0.02 -0.01 0.01 -0.04 7.19 7.17 1ng0B1 GLY 161 H -0.23 0.54 -0.27 -0.55 8.43 7.93 1ng0B1 GLY 161 HA2 0.29 0.08 0.76 -0.51 4.01 4.62 1ng0B1 GLY 161 HA3 -0.14 -0.01 0.33 -0.51 4.01 3.68 1ng0B1 GLY 162 H 0.10 0.10 0.21 -0.55 8.43 8.29 1ng0B1 GLY 162 HA2 0.07 0.10 0.47 -0.51 4.01 4.15 1ng0B1 GLY 162 HA3 0.14 0.38 0.84 -0.51 4.01 4.86 1ng0B1 GLY 163 H 0.12 0.15 -0.03 -0.55 8.43 8.12 1ng0B1 GLY 163 HA2 0.04 0.15 0.36 -0.51 4.01 4.05 1ng0B1 GLY 163 HA3 0.07 0.08 0.33 -0.51 4.01 3.98 1ng0B1 ASP 164 H 0.05 0.07 -0.47 -0.55 8.40 7.50 1ng0B1 ASP 164 HA 0.02 0.14 0.51 -0.75 4.63 4.54 1ng0B1 ASP 164 HB2 0.03 -0.03 -0.19 -0.04 2.71 2.48 1ng0B1 ASP 164 HB3 0.02 0.04 0.10 -0.04 2.70 2.81 1ng0B1 GLY 165 H 0.02 0.68 -0.28 -0.55 8.43 8.30 1ng0B1 GLY 165 HA2 -0.01 0.06 0.49 -0.51 4.01 4.04 1ng0B1 GLY 165 HA3 0.01 0.11 0.26 -0.51 4.01 3.88 1ng0B1 SER 166 H -0.02 0.32 -0.40 -0.55 8.46 7.82 1ng0B1 SER 166 HA -0.11 0.06 0.25 -0.75 4.49 3.93 1ng0B1 SER 166 HB2 -0.03 0.10 0.12 -0.04 3.95 4.09 1ng0B1 SER 166 HB3 -0.02 -0.03 0.08 -0.04 3.93 3.92 1ng0B1 SER 167 H -0.05 0.18 -0.27 -0.55 8.46 7.78 1ng0B1 SER 167 HA -0.16 0.06 0.34 -0.75 4.49 3.98 1ng0B1 SER 167 HB2 -0.17 -0.02 -0.00 -0.04 3.95 3.72 1ng0B1 SER 167 HB3 -0.03 0.01 0.05 -0.04 3.93 3.91 1ng0B1 LEU 168 H -0.11 0.41 -0.38 -0.55 8.37 7.74 1ng0B1 LEU 168 HA -0.15 -0.06 0.22 -0.75 4.35 3.62 1ng0B1 LEU 168 HB2 -0.06 0.16 -0.04 -0.04 1.64 1.65 1ng0B1 LEU 168 HB3 -0.05 0.00 -0.07 -0.04 1.64 1.49 1ng0B1 LEU 168 HG -0.05 -0.01 0.01 -0.04 1.64 1.55 1ng0B1 LEU 168 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 1ng0B1 LEU 168 HD23 -0.05 0.00 -0.26 -0.04 0.89 0.55 1ng0B1 LEU 169 H -0.17 0.45 -0.48 -0.55 8.37 7.62 1ng0B1 LEU 169 HA -0.10 0.09 0.40 -0.75 4.35 3.98 1ng0B1 LEU 169 HB2 -0.16 0.08 0.02 -0.04 1.64 1.54 1ng0B1 LEU 169 HB3 -0.22 -0.06 0.03 -0.04 1.64 1.35 1ng0B1 LEU 169 HG -0.24 0.12 -0.03 -0.04 1.64 1.44 1ng0B1 LEU 169 HD13 -0.89 -0.02 -0.06 -0.04 0.93 -0.08 1ng0B1 LEU 169 HD23 -0.11 -0.02 -0.19 -0.04 0.89 0.53 1ng0B1 HIS 170 H -0.42 0.35 -0.17 -0.55 8.41 7.63 1ng0B1 HIS 170 HA -0.05 0.23 0.94 -0.75 4.63 5.00 1ng0B1 HIS 170 HB2 -0.05 -0.03 0.15 -0.04 3.26 3.30 1ng0B1 HIS 170 HB3 -0.07 -0.02 -0.06 -0.04 3.20 3.00 1ng0B1 HIS 170 HD2 -0.03 -0.03 -0.15 -0.04 6.97 6.71 1ng0B1 HIS 170 HE1 -0.05 -0.08 -0.04 -0.04 7.75 7.54 1ng0B1 THR 171 H -0.25 0.19 -0.18 -0.55 8.28 7.49 1ng0B1 THR 171 HA -0.06 0.21 0.89 -0.75 4.39 4.68 1ng0B1 THR 171 HB -0.25 0.04 -0.04 -0.04 4.32 4.03 1ng0B1 THR 171 HG23 -0.18 0.08 -0.16 -0.04 1.22 0.91 1ng0B1 SER 172 H -0.06 0.04 0.12 -0.55 8.46 8.01 1ng0B1 SER 172 HA -0.09 0.26 0.73 -0.75 4.49 4.64 1ng0B1 SER 172 HB2 -0.04 -0.04 -0.00 -0.04 3.95 3.82 1ng0B1 SER 172 HB3 -0.08 -0.01 0.12 -0.04 3.93 3.92 1ng0B1 MET 173 H -0.07 -0.05 0.01 -0.55 8.47 7.81 1ng0B1 MET 173 HA -0.04 0.05 0.37 -0.75 4.52 4.15 1ng0B1 MET 173 HB2 -0.06 -0.02 -0.10 -0.04 2.15 1.94 1ng0B1 MET 173 HB3 -0.03 0.10 0.01 -0.04 2.03 2.07 1ng0B1 MET 173 HG2 -0.03 0.02 0.02 -0.04 2.63 2.61 1ng0B1 MET 173 HG3 -0.05 -0.10 0.04 -0.04 2.56 2.41 1ng0B1 MET 173 HE3 -0.03 0.01 -0.07 -0.04 2.10 1.97 1ng0B1 LYS 174 H -0.02 0.07 0.11 -0.55 8.42 8.02 1ng0B1 LYS 174 HA -0.00 0.14 0.57 -0.75 4.32 4.27 1ng0B1 LYS 174 HB2 -0.00 -0.05 0.07 -0.04 1.87 1.85 1ng0B1 LYS 174 HB3 0.01 0.09 0.00 -0.04 1.79 1.85 1ng0B1 LYS 174 HG2 0.00 0.05 -0.02 -0.04 1.46 1.45 1ng0B1 LYS 174 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.38 1ng0B1 LYS 174 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1ng0B1 LYS 174 HD3 0.02 0.02 0.00 -0.04 1.68 1.67 1ng0B1 LYS 174 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1ng0B1 LYS 174 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1ng0B1 SER 175 H 0.03 0.11 0.06 -0.55 8.46 8.11 1ng0B1 SER 175 HA 0.00 0.00 0.31 -0.75 4.49 4.06 1ng0B1 SER 175 HB2 0.03 0.01 -0.01 -0.04 3.95 3.94 1ng0B1 SER 175 HB3 0.03 -0.01 0.05 -0.04 3.93 3.95 1ng0B1 MET 176 H 0.00 0.22 0.20 -0.55 8.47 8.34 1ng0B1 MET 176 HA 0.01 0.16 0.60 -0.75 4.52 4.53 1ng0B1 MET 176 HB2 0.00 -0.09 0.09 -0.04 2.15 2.11 1ng0B1 MET 176 HB3 0.00 0.14 -0.23 -0.04 2.03 1.90 1ng0B1 MET 176 HG2 -0.01 0.14 -0.05 -0.04 2.63 2.68 1ng0B1 MET 176 HG3 -0.00 -0.07 -0.22 -0.04 2.56 2.23 1ng0B1 MET 176 HE3 0.00 -0.02 -0.05 -0.04 2.10 1.99 1ng0B1 GLY 177 H 0.01 0.16 0.16 -0.55 8.43 8.21 1ng0B1 GLY 177 HA2 0.01 0.06 0.35 -0.51 4.01 3.93 1ng0B1 GLY 177 HA3 0.01 0.08 0.62 -0.51 4.01 4.21 1ng0B1 ASN 178 H 0.02 0.13 0.14 -0.55 8.53 8.27 1ng0B1 ASN 178 HA 0.02 0.22 0.51 -0.75 4.76 4.75 1ng0B1 ASN 178 HB2 0.05 -0.07 0.12 -0.04 2.88 2.93 1ng0B1 ASN 178 HB3 0.05 -0.03 0.20 -0.04 2.79 2.97 1ng0B1 ASN 178 HD21 0.05 0.04 0.03 -0.04 7.03 7.10 1ng0B1 ASN 178 HD22 0.06 -0.03 0.05 -0.04 7.74 7.79 1ng0B1 ALA 179 H 0.01 0.21 -0.94 -0.55 8.40 7.13 1ng0B1 ALA 179 HA 0.03 -0.04 0.40 -0.75 4.34 3.97 1ng0B1 ALA 179 HB3 0.01 0.03 -0.13 -0.04 1.41 1.28 1ng0B1 VAL 180 H 0.06 0.22 0.18 -0.55 8.24 8.14 1ng0B1 VAL 180 HA -0.01 0.18 0.78 -0.75 4.13 4.33 1ng0B1 VAL 180 HB 0.15 0.09 0.22 -0.04 2.12 2.55 1ng0B1 VAL 180 HG13 -0.09 0.00 -0.22 -0.04 0.97 0.61 1ng0B1 VAL 180 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74 1ng0B1 THR 181 H 0.00 0.30 0.06 -0.55 8.28 8.10 1ng0B1 THR 181 HA 0.04 0.33 1.13 -0.75 4.39 5.13 1ng0B1 THR 181 HB 0.03 0.02 -0.09 -0.04 4.32 4.25 1ng0B1 THR 181 HG23 0.03 -0.03 -0.35 -0.04 1.22 0.83 1ng0B1 SER 182 H 0.04 0.53 0.19 -0.55 8.46 8.67 1ng0B1 SER 182 HA 0.12 0.16 0.72 -0.75 4.49 4.73 1ng0B1 SER 182 HB2 0.09 0.03 -0.23 -0.04 3.95 3.81 1ng0B1 SER 182 HB3 0.16 -0.10 0.06 -0.04 3.93 4.00 1ng0B1 ALA 183 H 0.13 0.21 0.11 -0.55 8.40 8.30 1ng0B1 ALA 183 HA 0.07 0.21 1.21 -0.75 4.34 5.08 1ng0B1 ALA 183 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.28 1ng0B1 LEU 184 H -0.18 0.69 0.29 -0.55 8.37 8.63 1ng0B1 LEU 184 HA -0.70 0.11 0.45 -0.75 4.35 3.45 1ng0B1 LEU 184 HB2 -1.38 0.01 0.02 -0.04 1.64 0.25 1ng0B1 LEU 184 HB3 -0.23 -0.03 0.14 -0.04 1.64 1.48 1ng0B1 LEU 184 HG -0.09 0.00 -0.54 -0.04 1.64 0.98 1ng0B1 LEU 184 HD13 -0.40 0.01 -0.11 -0.04 0.93 0.39 1ng0B1 LEU 184 HD23 -0.24 -0.01 -0.17 -0.04 0.89 0.43 1ng0B1 PRO 185 HA -0.06 0.03 0.49 -0.51 4.44 4.39 1ng0B1 PRO 185 HB2 -0.13 -0.01 0.23 -0.04 2.28 2.33 1ng0B1 PRO 185 HB3 -0.07 0.01 0.13 -0.04 2.02 2.04 1ng0B1 PRO 185 HG2 -0.05 0.00 0.12 -0.04 2.03 2.06 1ng0B1 PRO 185 HG3 -0.04 0.09 0.10 -0.04 2.03 2.13 1ng0B1 PRO 185 HD2 -0.16 0.07 0.17 -0.04 3.68 3.72 1ng0B1 PRO 185 HD3 -0.16 0.27 0.29 -0.04 3.65 4.01 1ng0B1 CYS 186 H -0.03 0.25 0.21 -0.55 8.50 8.40 1ng0B1 CYS 186 HA 0.06 0.15 0.49 -0.75 4.58 4.52 1ng0B1 CYS 186 HB2 0.04 0.13 0.01 -0.04 2.97 3.10 1ng0B1 CYS 186 HB3 0.10 0.22 0.02 -0.04 2.97 3.27 1ng0B1 ASP 187 H -0.10 0.08 -0.23 -0.55 8.40 7.60 1ng0B1 ASP 187 HA -0.10 0.09 0.42 -0.75 4.63 4.29 1ng0B1 ASP 187 HB2 -0.10 0.03 0.00 -0.04 2.71 2.60 1ng0B1 ASP 187 HB3 -0.07 0.02 0.09 -0.04 2.70 2.70 1ng0B1 GLU 188 H -0.37 0.20 -0.39 -0.55 8.60 7.49 1ng0B1 GLU 188 HA -0.31 0.02 0.35 -0.75 4.29 3.59 1ng0B1 GLU 188 HB2 -0.46 -0.04 0.10 -0.04 2.09 1.66 1ng0B1 GLU 188 HB3 -1.34 0.09 0.04 -0.04 1.99 0.74 1ng0B1 GLU 188 HG2 -0.53 0.02 -0.05 -0.04 2.34 1.74 1ng0B1 GLU 188 HG3 -0.31 -0.06 0.07 -0.04 2.34 2.01 1ng0B1 PHE 189 H -0.39 0.50 -0.39 -0.55 8.34 7.51 1ng0B1 PHE 189 HA -0.13 0.17 0.97 -0.75 4.62 4.87 1ng0B1 PHE 189 HB2 -0.19 0.15 0.07 -0.04 3.15 3.15 1ng0B1 PHE 189 HB3 -0.02 -0.02 0.18 -0.04 3.06 3.15 1ng0B1 PHE 189 HD2 -0.01 0.07 -0.01 -0.04 7.28 7.29 1ng0B1 PHE 189 HE2 -0.12 0.05 -0.07 -0.04 7.38 7.20 1ng0B1 PHE 189 HZ -0.17 0.05 -0.10 -0.04 7.32 7.06 1ng0B1 SER 190 H -0.14 0.44 -0.15 -0.55 8.46 8.06 1ng0B1 SER 190 HA -0.21 0.08 0.33 -0.75 4.49 3.94 1ng0B1 SER 190 HB2 -0.13 -0.05 0.11 -0.04 3.95 3.84 1ng0B1 SER 190 HB3 -0.11 -0.04 0.16 -0.04 3.93 3.90 1ng0B1 ASN 191 H -0.17 0.04 -0.53 -0.55 8.53 7.33 1ng0B1 ASN 191 HA -0.24 0.24 1.01 -0.75 4.76 5.01 1ng0B1 ASN 191 HB2 -0.12 0.00 -0.02 -0.04 2.88 2.70 1ng0B1 ASN 191 HB3 -0.10 -0.03 0.11 -0.04 2.79 2.73 1ng0B1 ASN 191 HD21 -0.07 -0.03 -0.07 -0.04 7.03 6.82 1ng0B1 ASN 191 HD22 -0.08 0.02 -0.06 -0.04 7.74 7.57 1ng0B1 LYS 192 H -0.27 0.38 -0.02 -0.55 8.42 7.96 1ng0B1 LYS 192 HA -0.24 0.14 0.89 -0.75 4.32 4.36 1ng0B1 LYS 192 HB2 -0.21 -0.05 0.04 -0.04 1.87 1.61 1ng0B1 LYS 192 HB3 -0.26 0.04 0.11 -0.04 1.79 1.64 1ng0B1 LYS 192 HG2 -1.14 0.02 -0.22 -0.04 1.46 0.08 1ng0B1 LYS 192 HG3 -0.38 -0.08 0.10 -0.04 1.46 1.06 1ng0B1 LYS 192 HD2 -0.24 -0.06 0.02 -0.04 1.69 1.37 1ng0B1 LYS 192 HD3 -0.53 0.01 -0.01 -0.04 1.68 1.12 1ng0B1 LYS 192 HE2 -0.80 0.07 0.01 -0.04 2.99 2.24 1ng0B1 LYS 192 HE3 -0.29 -0.04 0.05 -0.04 2.99 2.67 1ng0B1 TRP 193 H -0.12 0.21 0.15 -0.55 7.97 7.66 1ng0B1 TRP 193 HA -0.15 0.21 0.79 -0.75 4.62 4.72 1ng0B1 TRP 193 HB2 -0.07 -0.05 0.12 -0.04 3.23 3.18 1ng0B1 TRP 193 HB3 -0.01 0.01 -0.03 -0.04 3.23 3.16 1ng0B1 TRP 193 HD1 -0.01 -0.02 -0.11 -0.04 7.22 7.04 1ng0B1 TRP 193 HE1 0.06 -0.03 -0.12 -0.04 10.20 10.07 1ng0B1 TRP 193 HE3 -0.02 0.08 -0.21 -0.04 7.59 7.41 1ng0B1 TRP 193 HZ2 -0.08 -0.04 -0.13 -0.04 7.44 7.16 1ng0B1 TRP 193 HZ3 -0.05 0.08 -0.40 -0.04 7.13 6.72 1ng0B1 TRP 193 HH2 -0.41 -0.08 -0.24 -0.04 7.19 6.43 1ng0B1 PHE 194 H 0.14 0.69 0.34 -0.55 8.34 8.96 1ng0B1 PHE 194 HA 0.07 0.15 0.88 -0.75 4.62 4.96 1ng0B1 PHE 194 HB2 -0.68 -0.01 0.09 -0.04 3.15 2.51 1ng0B1 PHE 194 HB3 0.16 0.12 0.06 -0.04 3.06 3.36 1ng0B1 PHE 194 HD2 -0.37 0.06 0.01 -0.04 7.28 6.94 1ng0B1 PHE 194 HE2 -0.30 0.04 -0.14 -0.04 7.38 6.93 1ng0B1 PHE 194 HZ -0.06 0.00 -0.04 -0.04 7.32 7.19 1ng0B1 LYS 195 H 0.31 0.14 0.23 -0.55 8.42 8.55 1ng0B1 LYS 195 HA 0.27 0.24 0.85 -0.75 4.32 4.91 1ng0B1 LYS 195 HB2 0.13 -0.05 0.12 -0.04 1.87 2.03 1ng0B1 LYS 195 HB3 0.13 0.09 0.08 -0.04 1.79 2.05 1ng0B1 LYS 195 HG2 0.13 -0.02 0.12 -0.04 1.46 1.65 1ng0B1 LYS 195 HG3 0.08 -0.05 0.05 -0.04 1.46 1.50 1ng0B1 LYS 195 HD2 0.09 0.01 -0.02 -0.04 1.69 1.73 1ng0B1 LYS 195 HD3 0.15 0.04 -0.22 -0.04 1.68 1.61 1ng0B1 LYS 195 HE2 0.07 -0.03 -0.05 -0.04 2.99 2.93 1ng0B1 LYS 195 HE3 0.07 0.06 0.01 -0.04 2.99 3.09 1ng0B1 LEU 196 H 0.28 0.61 0.24 -0.55 8.37 8.96 1ng0B1 LEU 196 HA -0.10 -0.06 0.43 -0.75 4.35 3.86 1ng0B1 LEU 196 HB2 0.32 0.16 0.08 -0.04 1.64 2.16 1ng0B1 LEU 196 HB3 -0.10 -0.04 -0.13 -0.04 1.64 1.32 1ng0B1 LEU 196 HG 0.30 -0.05 -0.30 -0.04 1.64 1.54 1ng0B1 LEU 196 HD13 0.34 0.04 -0.28 -0.04 0.93 0.98 1ng0B1 LEU 196 HD23 -0.77 -0.04 -0.11 -0.04 0.89 -0.07 1ng0B1 SER 197 H -0.28 0.14 0.23 -0.55 8.46 8.01 1ng0B1 SER 197 HA 0.08 0.27 0.97 -0.75 4.49 5.05 1ng0B1 SER 197 HB2 -0.12 0.11 -0.03 -0.04 3.95 3.87 1ng0B1 SER 197 HB3 -0.03 0.03 0.12 -0.04 3.93 4.01 1ng0B1 TRP 198 H 0.29 -0.06 0.12 -0.55 7.97 7.78 1ng0B1 TRP 198 HA -0.01 0.22 0.93 -0.75 4.62 5.01 1ng0B1 TRP 198 HB2 -0.01 0.03 0.07 -0.04 3.23 3.28 1ng0B1 TRP 198 HB3 -0.01 -0.02 0.12 -0.04 3.23 3.28 1ng0B1 TRP 198 HD1 -0.01 -0.06 0.01 -0.04 7.22 7.12 1ng0B1 TRP 198 HE1 -0.02 0.17 0.02 -0.04 10.20 10.33 1ng0B1 TRP 198 HE3 -0.01 -0.04 -0.41 -0.04 7.59 7.09 1ng0B1 TRP 198 HZ2 -0.03 0.20 -0.09 -0.04 7.44 7.47 1ng0B1 TRP 198 HZ3 0.00 0.15 -0.22 -0.04 7.13 7.03 1ng0B1 TRP 198 HH2 -0.00 0.11 -0.63 -0.04 7.19 6.64 1ng0B1 SER 199 H 0.06 0.06 -0.06 -0.55 8.46 7.98 1ng0B1 SER 199 HA 0.09 0.21 0.93 -0.75 4.49 4.96 1ng0B1 SER 199 HB2 0.05 0.03 0.05 -0.04 3.95 4.04 1ng0B1 SER 199 HB3 0.07 -0.03 -0.02 -0.04 3.93 3.91 1ng0B1 THR 200 H 0.05 0.09 0.11 -0.55 8.28 7.98 1ng0B1 THR 200 HA 0.05 0.17 0.56 -0.75 4.39 4.41 1ng0B1 THR 200 HB 0.04 -0.07 0.05 -0.04 4.32 4.30 1ng0B1 THR 200 HG23 0.04 0.06 -0.07 -0.04 1.22 1.21 1ng0B1 PRO 201 HA 0.09 -0.03 0.44 -0.51 4.44 4.43 1ng0B1 PRO 201 HB2 0.04 0.05 0.02 -0.04 2.28 2.34 1ng0B1 PRO 201 HB3 -0.03 -0.01 0.04 -0.04 2.02 1.98 1ng0B1 PRO 201 HG2 -0.05 0.04 0.03 -0.04 2.03 2.01 1ng0B1 PRO 201 HG3 0.08 0.08 0.02 -0.04 2.03 2.16 1ng0B1 PRO 201 HD2 0.06 0.07 0.17 -0.04 3.68 3.94 1ng0B1 PRO 201 HD3 0.07 0.21 0.22 -0.04 3.65 4.11 1ng0B1 GLU 202 H 0.05 0.05 0.15 -0.55 8.60 8.30 1ng0B1 GLU 202 HA 0.03 0.11 0.42 -0.75 4.29 4.09 1ng0B1 GLU 202 HB2 0.03 -0.07 0.07 -0.04 2.09 2.08 1ng0B1 GLU 202 HB3 0.03 -0.14 0.07 -0.04 1.99 1.91 1ng0B1 GLU 202 HG2 0.03 0.07 0.09 -0.04 2.34 2.49 1ng0B1 GLU 202 HG3 0.03 0.01 0.03 -0.04 2.34 2.36 1ng0B1 GLU 203 H 0.02 0.12 0.18 -0.55 8.60 8.37 1ng0B1 GLU 203 HA 0.03 0.17 0.43 -0.75 4.29 4.17 1ng0B1 GLU 203 HB2 0.02 -0.09 0.13 -0.04 2.09 2.10 1ng0B1 GLU 203 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 1ng0B1 GLU 203 HG2 0.02 -0.02 0.09 -0.04 2.34 2.39 1ng0B1 GLU 203 HG3 0.01 -0.00 0.05 -0.04 2.34 2.35 1ng0B1 SER 204 H 0.02 -0.03 -0.09 -0.55 8.46 7.81 1ng0B1 SER 204 HA 0.02 0.14 0.37 -0.75 4.49 4.27 1ng0B1 SER 204 HB2 0.02 0.02 0.03 -0.04 3.95 3.98 1ng0B1 SER 204 HB3 0.02 0.00 0.05 -0.04 3.93 3.96 1ng0B1 GLU 205 H 0.03 0.10 -0.64 -0.55 8.60 7.54 1ng0B1 GLU 205 HA 0.03 -0.03 0.37 -0.75 4.29 3.90 1ng0B1 GLU 205 HB2 0.04 -0.15 0.06 -0.04 2.09 2.00 1ng0B1 GLU 205 HB3 0.02 0.13 -0.07 -0.04 1.99 2.03 1ng0B1 GLU 205 HG2 0.04 0.04 -0.09 -0.04 2.34 2.29 1ng0B1 GLU 205 HG3 0.05 -0.03 0.02 -0.04 2.34 2.35 1ng0B1 ASN 206 H 0.03 0.07 0.18 -0.55 8.53 8.26 1ng0B1 ASN 206 HA 0.01 0.14 0.46 -0.75 4.76 4.62 1ng0B1 ASN 206 HB2 0.04 0.11 0.16 -0.04 2.88 3.15 1ng0B1 ASN 206 HB3 0.05 -0.08 0.15 -0.04 2.79 2.88 1ng0B1 ASN 206 HD21 0.14 0.02 0.02 -0.04 7.03 7.17 1ng0B1 ASN 206 HD22 0.07 0.06 0.04 -0.04 7.74 7.87 1ng0B1 ALA 207 H -0.04 0.22 0.17 -0.55 8.40 8.21 1ng0B1 ALA 207 HA 0.06 0.14 0.28 -0.75 4.34 4.07 1ng0B1 ALA 207 HB3 -0.05 0.03 -0.04 -0.04 1.41 1.31 1ng0B1 HIS 208 H -0.18 0.09 -0.21 -0.55 8.41 7.58 1ng0B1 HIS 208 HA 0.03 0.05 0.34 -0.75 4.63 4.30 1ng0B1 HIS 208 HB2 0.02 -0.03 -0.01 -0.04 3.26 3.21 1ng0B1 HIS 208 HB3 0.02 0.07 -0.00 -0.04 3.20 3.25 1ng0B1 HIS 208 HD2 0.02 0.01 0.01 -0.04 6.97 6.96 1ng0B1 HIS 208 HE1 0.02 0.02 -0.02 -0.04 7.75 7.72 1ng0B1 LEU 209 H 0.07 0.24 -0.42 -0.55 8.37 7.71 1ng0B1 LEU 209 HA 0.08 0.09 0.46 -0.75 4.35 4.23 1ng0B1 LEU 209 HB2 0.07 -0.10 0.11 -0.04 1.64 1.67 1ng0B1 LEU 209 HB3 0.06 0.05 0.03 -0.04 1.64 1.73 1ng0B1 LEU 209 HG 0.07 -0.02 0.02 -0.04 1.64 1.67 1ng0B1 LEU 209 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.93 1ng0B1 LEU 209 HD23 0.14 0.02 -0.02 -0.04 0.89 0.98 1ng0B1 THR 210 H -0.10 0.40 -0.06 -0.55 8.28 7.97 1ng0B1 THR 210 HA -0.56 0.02 0.32 -0.75 4.39 3.42 1ng0B1 THR 210 HB -0.81 0.07 0.04 -0.04 4.32 3.57 1ng0B1 THR 210 HG23 -1.18 0.00 -0.08 -0.04 1.22 -0.08 1ng0B1 ASP 211 H -0.13 0.51 -0.30 -0.55 8.40 7.93 1ng0B1 ASP 211 HA -0.07 0.06 0.35 -0.75 4.63 4.22 1ng0B1 ASP 211 HB2 0.10 -0.09 0.10 -0.04 2.71 2.78 1ng0B1 ASP 211 HB3 0.07 0.21 0.06 -0.04 2.70 3.00 1ng0B1 THR 212 H -0.02 0.45 -0.53 -0.55 8.28 7.64 1ng0B1 THR 212 HA 0.08 0.05 0.43 -0.75 4.39 4.20 1ng0B1 THR 212 HB 0.09 -0.07 0.12 -0.04 4.32 4.43 1ng0B1 THR 212 HG23 0.07 0.01 0.12 -0.04 1.22 1.37 1ng0B1 TYR 213 H -0.23 0.46 -0.16 -0.55 8.29 7.81 1ng0B1 TYR 213 HA 0.35 0.18 0.97 -0.75 4.56 5.31 1ng0B1 TYR 213 HB2 0.15 0.06 0.23 -0.04 3.06 3.46 1ng0B1 TYR 213 HB3 0.10 -0.05 -0.04 -0.04 2.98 2.96 1ng0B1 TYR 213 HD2 0.01 0.01 -0.04 -0.04 7.15 7.09 1ng0B1 TYR 213 HE2 -0.05 -0.05 -0.11 -0.04 6.85 6.60 1ng0B1 VAL 214 H -0.14 0.29 -0.18 -0.55 8.24 7.66 1ng0B1 VAL 214 HA -0.14 0.24 0.96 -0.75 4.13 4.44 1ng0B1 VAL 214 HB -0.22 -0.04 0.02 -0.04 2.12 1.84 1ng0B1 VAL 214 HG13 0.06 -0.04 -0.16 -0.04 0.97 0.79 1ng0B1 VAL 214 HG23 -0.52 0.00 -0.13 -0.04 0.95 0.26 1ng0B1 PRO 215 HA -0.42 0.06 0.38 -0.51 4.44 3.95 1ng0B1 PRO 215 HB2 -0.79 -0.04 0.08 -0.04 2.28 1.49 1ng0B1 PRO 215 HB3 -1.74 -0.03 0.05 -0.04 2.02 0.26 1ng0B1 PRO 215 HG2 -1.19 0.01 0.05 -0.04 2.03 0.86 1ng0B1 PRO 215 HG3 -2.86 0.02 0.02 -0.04 2.03 -0.83 1ng0B1 PRO 215 HD2 -0.32 0.33 0.30 -0.04 3.68 3.95 1ng0B1 PRO 215 HD3 -0.45 0.29 0.09 -0.04 3.65 3.53 1ng0B1 ALA 216 H -0.19 0.23 -0.05 -0.55 8.40 7.85 1ng0B1 ALA 216 HA 0.07 0.15 0.38 -0.75 4.34 4.18 1ng0B1 ALA 216 HB3 0.09 0.03 -0.06 -0.04 1.41 1.43 1ng0B1 ARG 217 H 0.15 0.56 0.30 -0.55 8.46 8.92 1ng0B1 ARG 217 HA 0.14 0.20 1.05 -0.75 4.34 4.98 1ng0B1 ARG 217 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.88 1ng0B1 ARG 217 HB3 0.01 0.03 -0.13 -0.04 1.80 1.67 1ng0B1 ARG 217 HG2 0.04 -0.00 -0.14 -0.04 1.67 1.53 1ng0B1 ARG 217 HG3 0.05 -0.03 -0.31 -0.04 1.67 1.35 1ng0B1 ARG 217 HD2 -0.24 -0.01 -0.13 -0.04 3.22 2.80 1ng0B1 ARG 217 HD3 -0.75 0.00 -0.11 -0.04 3.22 2.33 1ng0B1 PHE 218 H 0.31 0.81 0.33 -0.55 8.34 9.23 1ng0B1 PHE 218 HA -0.36 0.21 0.96 -0.75 4.62 4.68 1ng0B1 PHE 218 HB2 0.05 -0.03 -0.05 -0.04 3.15 3.09 1ng0B1 PHE 218 HB3 0.13 -0.04 0.11 -0.04 3.06 3.21 1ng0B1 PHE 218 HD2 -1.02 0.00 -0.13 -0.04 7.28 6.09 1ng0B1 PHE 218 HE2 -0.36 -0.03 -0.14 -0.04 7.38 6.81 1ng0B1 PHE 218 HZ -0.19 -0.03 -0.12 -0.04 7.32 6.94 1ng0B1 VAL 219 H -0.59 0.78 0.38 -0.55 8.24 8.26 1ng0B1 VAL 219 HA -0.21 0.30 1.17 -0.75 4.13 4.63 1ng0B1 VAL 219 HB -0.19 -0.03 -0.04 -0.04 2.12 1.82 1ng0B1 VAL 219 HG13 -0.12 0.00 -0.26 -0.04 0.97 0.55 1ng0B1 VAL 219 HG23 -0.09 -0.01 -0.27 -0.04 0.95 0.53 1ng0B1 VAL 220 H -0.14 0.67 0.32 -0.55 8.24 8.54 1ng0B1 VAL 220 HA -0.29 0.35 1.08 -0.75 4.13 4.51 1ng0B1 VAL 220 HB 0.10 -0.07 0.10 -0.04 2.12 2.21 1ng0B1 VAL 220 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.73 1ng0B1 VAL 220 HG23 -0.28 -0.01 -0.24 -0.04 0.95 0.38 1ng0B1 ARG 221 H -0.10 0.59 0.34 -0.55 8.46 8.74 1ng0B1 ARG 221 HA 0.05 0.23 0.76 -0.75 4.34 4.64 1ng0B1 ARG 221 HB2 -0.02 -0.03 -0.23 -0.04 1.90 1.57 1ng0B1 ARG 221 HB3 0.02 -0.08 -0.26 -0.04 1.80 1.44 1ng0B1 ARG 221 HG2 0.01 0.14 0.04 -0.04 1.67 1.82 1ng0B1 ARG 221 HG3 -0.02 0.04 -0.02 -0.04 1.67 1.63 1ng0B1 ARG 221 HD2 -0.02 0.15 -0.28 -0.04 3.22 3.03 1ng0B1 ARG 221 HD3 -0.01 -0.08 -0.27 -0.04 3.22 2.82 1ng0B1 SER 222 H 0.07 0.43 0.14 -0.55 8.46 8.56 1ng0B1 SER 222 HA 0.22 0.24 0.85 -0.75 4.49 5.05 1ng0B1 SER 222 HB2 0.07 0.02 0.10 -0.04 3.95 4.10 1ng0B1 SER 222 HB3 0.04 -0.11 0.17 -0.04 3.93 3.99 1ng0B1 ASP 223 H 0.09 0.27 0.19 -0.55 8.40 8.41 1ng0B1 ASP 223 HA 0.07 0.14 0.51 -0.75 4.63 4.60 1ng0B1 ASP 223 HB2 0.07 -0.01 0.04 -0.04 2.71 2.77 1ng0B1 ASP 223 HB3 0.05 0.03 -0.04 -0.04 2.70 2.69 1ng0B1 PHE 224 H 0.16 0.16 -0.05 -0.55 8.34 8.07 1ng0B1 PHE 224 HA 0.00 0.19 0.66 -0.75 4.62 4.72 1ng0B1 PHE 224 HB2 0.01 -0.06 -0.33 -0.04 3.15 2.73 1ng0B1 PHE 224 HB3 0.01 -0.05 -0.11 -0.04 3.06 2.87 1ng0B1 PHE 224 HD2 0.01 0.06 -0.03 -0.04 7.28 7.27 1ng0B1 PHE 224 HE2 0.00 -0.02 0.01 -0.04 7.38 7.33 1ng0B1 PHE 224 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 1ng0B1 PRO 225 HA -0.10 0.11 0.22 -0.51 4.44 4.15 1ng0B1 PRO 225 HB2 -0.32 -0.01 -0.08 -0.04 2.28 1.84 1ng0B1 PRO 225 HB3 -0.17 0.04 -0.40 -0.04 2.02 1.44 1ng0B1 PRO 225 HG2 -0.41 0.08 0.00 -0.04 2.03 1.65 1ng0B1 PRO 225 HG3 -0.25 -0.01 -0.13 -0.04 2.03 1.61 1ng0B1 PRO 225 HD2 -1.98 0.09 0.15 -0.04 3.68 1.90 1ng0B1 PRO 225 HD3 -0.59 0.15 0.16 -0.04 3.65 3.33 1ng0B1 VAL 226 H -0.03 0.24 0.07 -0.55 8.24 7.97 1ng0B1 VAL 226 HA 0.07 0.17 0.77 -0.75 4.13 4.38 1ng0B1 VAL 226 HB 0.02 -0.02 -0.03 -0.04 2.12 2.05 1ng0B1 VAL 226 HG13 0.04 0.02 -0.07 -0.04 0.97 0.93 1ng0B1 VAL 226 HG23 -0.03 -0.00 -0.34 -0.04 0.95 0.54 1ng0B1 VAL 227 H 0.03 0.13 0.13 -0.55 8.24 7.99 1ng0B1 VAL 227 HA 0.00 0.10 0.53 -0.75 4.13 4.01 1ng0B1 VAL 227 HB 0.02 -0.03 0.13 -0.04 2.12 2.21 1ng0B1 VAL 227 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 1ng0B1 VAL 227 HG23 0.04 0.01 0.04 -0.04 0.95 1.00 1ng0B1 THR 228 H 0.01 0.09 0.04 -0.55 8.28 7.87 1ng0B1 THR 228 HA -0.00 0.18 0.97 -0.75 4.39 4.78 1ng0B1 THR 228 HB 0.01 -0.00 0.04 -0.04 4.32 4.33 1ng0B1 THR 228 HG23 0.00 0.06 0.02 -0.04 1.22 1.26 1ng0B1 ALA 229 H -0.01 0.08 0.16 -0.55 8.40 8.09 1ng0B1 ALA 229 HA -0.04 0.25 0.47 -0.75 4.34 4.27 1ng0B1 ALA 229 HB3 -0.03 -0.05 0.20 -0.04 1.41 1.49 1ng0B1 ASP 230 H -0.06 0.49 0.43 -0.55 8.40 8.71 1ng0B1 ASP 230 HA -0.02 0.08 0.47 -0.75 4.63 4.42 1ng0B1 ASP 230 HB2 0.00 -0.10 0.09 -0.04 2.71 2.66 1ng0B1 ASP 230 HB3 0.00 0.14 -0.08 -0.04 2.70 2.72 1ng0B1 GLN 231 H -0.00 0.19 0.04 -0.55 8.47 8.15 1ng0B1 GLN 231 HA -0.06 0.47 1.01 -0.75 4.36 5.02 1ng0B1 GLN 231 HB2 0.01 -0.03 -0.07 -0.04 2.15 2.01 1ng0B1 GLN 231 HB3 0.01 -0.02 0.16 -0.04 2.02 2.13 1ng0B1 GLN 231 HG2 -0.00 -0.00 -0.05 -0.04 2.40 2.31 1ng0B1 GLN 231 HG3 0.06 0.07 -0.08 -0.04 2.39 2.40 1ng0B1 GLN 231 HE21 0.29 -0.01 -0.03 -0.04 6.97 7.17 1ng0B1 GLN 231 HE22 -0.02 0.03 -0.07 -0.04 7.69 7.59 1ng0B1 PRO 232 HA 0.11 -0.01 0.40 -0.51 4.44 4.44 1ng0B1 PRO 232 HB2 0.48 0.07 -0.04 -0.04 2.28 2.75 1ng0B1 PRO 232 HB3 0.23 -0.01 0.03 -0.04 2.02 2.23 1ng0B1 PRO 232 HG2 0.03 0.05 -0.06 -0.04 2.03 2.01 1ng0B1 PRO 232 HG3 0.05 -0.03 -0.05 -0.04 2.03 1.95 1ng0B1 PRO 232 HD2 -0.17 0.27 0.10 -0.04 3.68 3.83 1ng0B1 PRO 232 HD3 -0.13 0.13 -0.34 -0.04 3.65 3.27 1ng0B1 GLY 233 H 0.25 0.23 -0.12 -0.55 8.43 8.24 1ng0B1 GLY 233 HA2 -0.14 0.09 0.54 -0.51 4.01 3.98 1ng0B1 GLY 233 HA3 -0.13 0.10 0.29 -0.51 4.01 3.76 1ng0B1 HIS 234 H -0.14 0.81 0.33 -0.55 8.41 8.87 1ng0B1 HIS 234 HA 0.03 0.08 1.01 -0.75 4.63 5.00 1ng0B1 HIS 234 HB2 0.32 0.04 0.08 -0.04 3.26 3.67 1ng0B1 HIS 234 HB3 -0.37 0.00 -0.05 -0.04 3.20 2.74 1ng0B1 HIS 234 HD2 0.27 0.04 -0.07 -0.04 6.97 7.16 1ng0B1 HIS 234 HE1 0.07 -0.02 -0.07 -0.04 7.75 7.69 1ng0B1 LEU 235 H -0.21 0.66 0.31 -0.55 8.37 8.59 1ng0B1 LEU 235 HA 0.00 0.16 0.86 -0.75 4.35 4.61 1ng0B1 LEU 235 HB2 -0.26 0.10 0.06 -0.04 1.64 1.50 1ng0B1 LEU 235 HB3 -0.20 0.00 -0.12 -0.04 1.64 1.28 1ng0B1 LEU 235 HG 0.14 -0.09 -0.39 -0.04 1.64 1.26 1ng0B1 LEU 235 HD13 0.08 0.01 -0.25 -0.04 0.93 0.73 1ng0B1 LEU 235 HD23 0.13 0.02 -0.20 -0.04 0.89 0.79 1ng0B1 TRP 236 H 0.15 0.68 0.30 -0.55 7.97 8.54 1ng0B1 TRP 236 HA -0.03 0.11 1.17 -0.75 4.62 5.12 1ng0B1 TRP 236 HB2 -0.02 0.10 0.11 -0.04 3.23 3.37 1ng0B1 TRP 236 HB3 -0.02 0.02 0.02 -0.04 3.23 3.20 1ng0B1 TRP 236 HD1 0.02 0.13 -0.10 -0.04 7.22 7.23 1ng0B1 TRP 236 HE1 0.12 0.01 -0.09 -0.04 10.20 10.20 1ng0B1 TRP 236 HE3 0.05 0.11 -0.22 -0.04 7.59 7.49 1ng0B1 TRP 236 HZ2 -0.25 0.01 -0.06 -0.04 7.44 7.10 1ng0B1 TRP 236 HZ3 0.01 -0.04 -0.12 -0.04 7.13 6.94 1ng0B1 TRP 236 HH2 -0.31 -0.00 -0.04 -0.04 7.19 6.80 1ng0B1 LEU 237 H 0.12 0.62 0.39 -0.55 8.37 8.96 1ng0B1 LEU 237 HA -0.20 0.30 1.18 -0.75 4.35 4.88 1ng0B1 LEU 237 HB2 -0.34 -0.00 -0.14 -0.04 1.64 1.11 1ng0B1 LEU 237 HB3 -0.24 -0.05 0.08 -0.04 1.64 1.39 1ng0B1 LEU 237 HG -0.62 0.01 -0.55 -0.04 1.64 0.44 1ng0B1 LEU 237 HD13 -1.18 0.03 -0.21 -0.04 0.93 -0.47 1ng0B1 LEU 237 HD23 -1.08 -0.02 -0.15 -0.04 0.89 -0.40 1ng0B1 ARG 238 H -0.17 0.79 0.35 -0.55 8.46 8.87 1ng0B1 ARG 238 HA -0.05 0.23 0.89 -0.75 4.34 4.65 1ng0B1 ARG 238 HB2 0.07 -0.11 0.15 -0.04 1.90 1.97 1ng0B1 ARG 238 HB3 0.04 0.04 -0.01 -0.04 1.80 1.83 1ng0B1 ARG 238 HG2 -0.02 0.12 -0.11 -0.04 1.67 1.62 1ng0B1 ARG 238 HG3 -0.00 -0.08 -0.16 -0.04 1.67 1.39 1ng0B1 ARG 238 HD2 0.01 -0.09 -0.18 -0.04 3.22 2.92 1ng0B1 ARG 238 HD3 0.10 -0.10 -0.09 -0.04 3.22 3.09 1ng0B1 SER 239 H -0.08 0.55 0.33 -0.55 8.46 8.71 1ng0B1 SER 239 HA -0.03 0.34 0.97 -0.75 4.49 5.01 1ng0B1 SER 239 HB2 -0.12 0.02 0.08 -0.04 3.95 3.89 1ng0B1 SER 239 HB3 -0.84 -0.06 -0.20 -0.04 3.93 2.79 1ng0B1 ARG 240 H 0.20 0.61 0.36 -0.55 8.46 9.07 1ng0B1 ARG 240 HA 0.11 0.38 0.69 -0.75 4.34 4.77 1ng0B1 ARG 240 HB2 0.09 0.02 -0.25 -0.04 1.90 1.72 1ng0B1 ARG 240 HB3 0.13 -0.11 0.04 -0.04 1.80 1.82 1ng0B1 ARG 240 HG2 0.09 -0.00 -0.08 -0.04 1.67 1.64 1ng0B1 ARG 240 HG3 0.07 0.00 -0.28 -0.04 1.67 1.42 1ng0B1 ARG 240 HD2 0.05 -0.03 -0.06 -0.04 3.22 3.14 1ng0B1 ARG 240 HD3 0.02 0.03 -0.13 -0.04 3.22 3.10 1ng0B1 ILE 241 H 0.16 0.24 0.24 -0.55 8.25 8.34 1ng0B1 ILE 241 HA 0.18 0.18 1.12 -0.75 4.18 4.91 1ng0B1 ILE 241 HB 0.53 0.10 0.04 -0.04 1.89 2.52 1ng0B1 ILE 241 HG12 0.22 -0.08 -0.03 -0.04 1.49 1.56 1ng0B1 ILE 241 HG13 0.24 0.03 -0.35 -0.04 1.21 1.09 1ng0B1 ILE 241 HG23 0.56 -0.03 -0.27 -0.04 0.93 1.15 1ng0B1 ILE 241 HD13 0.26 0.02 -0.13 -0.04 0.88 0.98 1ng0B1 LEU 242 H 0.13 0.59 0.40 -0.55 8.37 8.94 1ng0B1 LEU 242 HA 0.13 0.25 1.01 -0.75 4.35 4.99 1ng0B1 LEU 242 HB2 -0.08 -0.01 0.09 -0.04 1.64 1.60 1ng0B1 LEU 242 HB3 -0.11 0.02 -0.05 -0.04 1.64 1.45 1ng0B1 LEU 242 HG -0.18 -0.02 -0.13 -0.04 1.64 1.27 1ng0B1 LEU 242 HD13 -0.97 0.01 -0.10 -0.04 0.93 -0.17 1ng0B1 LEU 242 HD23 -0.01 0.00 -0.19 -0.04 0.89 0.65 1ng0B1 LEU 243 H 0.18 0.74 0.42 -0.55 8.37 9.16 1ng0B1 LEU 243 HA 0.24 0.37 1.08 -0.75 4.35 5.29 1ng0B1 LEU 243 HB2 -0.53 -0.05 0.10 -0.04 1.64 1.12 1ng0B1 LEU 243 HB3 -0.63 0.08 0.03 -0.04 1.64 1.08 1ng0B1 LEU 243 HG 0.11 -0.14 -0.40 -0.04 1.64 1.18 1ng0B1 LEU 243 HD13 -0.03 -0.00 -0.17 -0.04 0.93 0.69 1ng0B1 LEU 243 HD23 0.23 0.05 -0.02 -0.04 0.89 1.11 1ng0B1 LYS 244 H 0.11 0.67 0.31 -0.55 8.42 8.96 1ng0B1 LYS 244 HA 0.25 0.11 0.81 -0.75 4.32 4.74 1ng0B1 LYS 244 HB2 -0.32 0.00 -0.21 -0.04 1.87 1.31 1ng0B1 LYS 244 HB3 -1.06 -0.00 -0.10 -0.04 1.79 0.59 1ng0B1 LYS 244 HG2 -0.29 -0.01 -0.17 -0.04 1.46 0.95 1ng0B1 LYS 244 HG3 -0.06 0.08 0.07 -0.04 1.46 1.51 1ng0B1 LYS 244 HD2 -0.28 -0.01 -0.11 -0.04 1.69 1.25 1ng0B1 LYS 244 HD3 -1.64 0.01 -0.12 -0.04 1.68 -0.12 1ng0B1 LYS 244 HE2 -0.08 0.00 -0.07 -0.04 2.99 2.80 1ng0B1 LYS 244 HE3 -0.24 -0.02 -0.06 -0.04 2.99 2.63 1ng0B1 GLY 245 H 0.18 0.17 0.14 -0.55 8.43 8.37 1ng0B1 GLY 245 HA2 0.05 -0.01 0.47 -0.51 4.01 4.01 1ng0B1 GLY 245 HA3 0.04 0.12 0.68 -0.51 4.01 4.34 1ng0B1 SER 246 H 0.04 0.09 0.19 -0.55 8.46 8.23 1ng0B1 SER 246 HA -0.11 0.32 0.81 -0.75 4.49 4.76 1ng0B1 SER 246 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 1ng0B1 SER 246 HB3 -0.01 -0.05 0.15 -0.04 3.93 3.98 1ng0B1 VAL 247 H -0.12 0.58 0.20 -0.55 8.24 8.36 1ng0B1 VAL 247 HA -0.04 0.03 0.49 -0.75 4.13 3.86 1ng0B1 VAL 247 HB -0.02 -0.00 -0.13 -0.04 2.12 1.93 1ng0B1 VAL 247 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 1ng0B1 VAL 247 HG23 0.01 0.03 -0.54 -0.04 0.95 0.40 1ng0B1 SER 248 H -0.05 0.10 0.08 -0.55 8.46 8.04 1ng0B1 SER 248 HA -0.09 0.18 0.62 -0.75 4.49 4.45 1ng0B1 SER 248 HB2 -0.05 0.03 0.09 -0.04 3.95 3.98 1ng0B1 SER 248 HB3 -0.06 -0.05 0.14 -0.04 3.93 3.93 1ng0B1 PRO 249 HA -0.23 0.43 0.38 -0.51 4.44 4.50 1ng0B1 PRO 249 HB2 -0.14 -0.09 0.06 -0.04 2.28 2.07 1ng0B1 PRO 249 HB3 -0.20 0.08 0.02 -0.04 2.02 1.87 1ng0B1 PRO 249 HG2 -0.11 -0.02 0.07 -0.04 2.03 1.94 1ng0B1 PRO 249 HG3 -0.14 0.13 -0.06 -0.04 2.03 1.93 1ng0B1 PRO 249 HD2 -0.10 -0.02 0.22 -0.04 3.68 3.74 1ng0B1 PRO 249 HD3 -0.11 0.24 0.35 -0.04 3.65 4.08 1ng0B1 SER 250 H -0.11 0.04 -0.23 -0.55 8.46 7.61 1ng0B1 SER 250 HA -0.13 0.14 0.39 -0.75 4.49 4.13 1ng0B1 SER 250 HB2 -0.06 0.01 0.05 -0.04 3.95 3.90 1ng0B1 SER 250 HB3 -0.08 -0.01 0.06 -0.04 3.93 3.86 1ng0B1 THR 251 H -0.08 0.34 -0.33 -0.55 8.28 7.66 1ng0B1 THR 251 HA -0.04 0.15 0.79 -0.75 4.39 4.53 1ng0B1 THR 251 HB -0.02 -0.03 0.14 -0.04 4.32 4.37 1ng0B1 THR 251 HG23 -0.04 -0.03 -0.05 -0.04 1.22 1.06 1ng0B1 ASN 252 H -0.13 0.37 -0.33 -0.55 8.53 7.89 1ng0B1 ASN 252 HA 0.02 0.01 0.58 -0.75 4.76 4.61 1ng0B1 ASN 252 HB2 -0.11 0.02 -0.02 -0.04 2.88 2.72 1ng0B1 ASN 252 HB3 -0.37 0.04 0.22 -0.04 2.79 2.64 1ng0B1 ASN 252 HD21 0.39 0.23 0.06 -0.04 7.03 7.66 1ng0B1 ASN 252 HD22 0.00 0.30 -0.04 -0.04 7.74 7.96 1ng0B1 LEU 253 H 0.08 0.21 0.12 -0.55 8.37 8.23 1ng0B1 LEU 253 HA 0.17 0.23 0.72 -0.75 4.35 4.71 1ng0B1 LEU 253 HB2 0.05 0.00 0.06 -0.04 1.64 1.71 1ng0B1 LEU 253 HB3 0.06 -0.06 0.02 -0.04 1.64 1.63 1ng0B1 LEU 253 HG 0.01 0.16 -0.43 -0.04 1.64 1.34 1ng0B1 LEU 253 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1ng0B1 LEU 253 HD23 -0.00 0.07 -0.27 -0.04 0.89 0.66