============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 2 0.900 -8.843 39.515 76.012 -99.200 -91.000 TYR 28 0.840 26.221 74.322 67.590 -99.200 -91.000 TYR 47 0.840 15.634 55.837 55.574 -99.200 -91.000 TYR 56 0.840 17.947 55.648 78.450 -99.200 -91.000 TRP 58 1.040 19.235 54.505 69.361 -99.200 -91.000 TRP6 58 1.020 19.991 53.223 67.528 -99.200 -91.000 HIS 62 0.900 13.461 65.639 72.730 -99.200 -91.000 PHE 103 1.000 -0.051 46.777 62.855 -99.200 -91.000 HIS 108 0.900 8.167 64.356 70.587 -99.200 -91.000 HIS 113 0.900 6.831 65.133 63.944 -99.200 -91.000 HIS 117 0.900 7.271 48.159 62.704 -99.200 -91.000 PHE 118 1.000 4.070 52.576 57.265 -99.200 -91.000 TRP 137 1.040 -11.905 51.458 67.217 -99.200 -91.000 TRP6 137 1.020 -11.185 49.226 67.354 -99.200 -91.000 HIS 146 0.900 -12.328 46.851 86.823 -99.200 -91.000 PHE 159 1.000 -6.995 47.724 77.800 -99.200 -91.000 HIS 172 0.900 -3.015 41.329 89.681 -99.200 -91.000 HIS 182 0.900 12.352 60.979 92.309 -99.200 -91.000 TYR 198 0.840 3.979 62.473 82.017 -99.200 -91.000 HIS 224 0.900 3.596 62.361 87.636 -99.200 -91.000 TYR 228 0.840 -10.584 64.356 83.742 -99.200 -91.000 TYR 233 0.840 3.172 63.551 94.598 -99.200 -91.000 HIS 245 0.900 10.742 61.193 72.955 -99.200 -91.000 HIS 253 0.900 12.981 68.315 76.787 -99.200 -91.000 TYR 281 0.840 1.898 42.181 72.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n99E1 GLY -1 HA2 -0.29 -0.04 0.15 -0.51 4.01 3.33 3n99E1 GLY -1 HA3 -0.12 -0.09 0.19 -0.51 4.01 3.48 3n99E1 HIS 0 H -0.02 0.08 0.11 -0.55 8.41 8.04 3n99E1 HIS 0 HA -0.01 0.25 0.99 -0.75 4.63 5.10 3n99E1 HIS 0 HB2 0.02 -0.06 0.02 -0.04 3.26 3.20 3n99E1 HIS 0 HB3 0.03 0.01 0.07 -0.04 3.20 3.26 3n99E1 HIS 0 HD2 -0.09 0.01 0.10 -0.04 6.97 6.94 3n99E1 HIS 0 HE1 -0.03 -0.05 -0.03 -0.04 7.75 7.60 3n99E1 MET 1 H 0.17 0.16 0.12 -0.55 8.47 8.37 3n99E1 MET 1 HA 0.12 0.03 0.54 -0.75 4.52 4.45 3n99E1 MET 1 HB2 0.22 0.02 0.06 -0.04 2.15 2.41 3n99E1 MET 1 HB3 0.19 -0.01 -0.00 -0.04 2.03 2.17 3n99E1 MET 1 HG2 0.15 -0.02 -0.00 -0.04 2.63 2.72 3n99E1 MET 1 HG3 0.09 0.05 0.00 -0.04 2.56 2.66 3n99E1 MET 1 HE3 0.11 0.02 -0.12 -0.04 2.10 2.06 3n99E1 ARG 2 H 0.08 0.08 0.19 -0.55 8.46 8.26 3n99E1 ARG 2 HA 0.06 0.11 0.59 -0.75 4.34 4.35 3n99E1 ARG 2 HB2 0.03 -0.07 0.20 -0.04 1.90 2.02 3n99E1 ARG 2 HB3 0.02 -0.02 -0.05 -0.04 1.80 1.71 3n99E1 ARG 2 HG2 0.03 0.04 0.08 -0.04 1.67 1.79 3n99E1 ARG 2 HG3 0.03 0.04 0.07 -0.04 1.67 1.76 3n99E1 ARG 2 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 3n99E1 ARG 2 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 3n99E1 THR 3 H 0.04 0.23 0.30 -0.55 8.28 8.30 3n99E1 THR 3 HA 0.01 0.30 1.09 -0.75 4.39 5.04 3n99E1 THR 3 HB -0.05 0.00 0.17 -0.04 4.32 4.40 3n99E1 THR 3 HG23 0.04 0.09 -0.26 -0.04 1.22 1.05 3n99E1 ASN 4 H -0.02 0.33 0.23 -0.55 8.53 8.53 3n99E1 ASN 4 HA 0.02 0.16 0.76 -0.75 4.76 4.94 3n99E1 ASN 4 HB2 0.01 0.01 0.18 -0.04 2.88 3.04 3n99E1 ASN 4 HB3 -0.00 0.04 0.12 -0.04 2.79 2.91 3n99E1 ASN 4 HD21 -0.03 0.71 0.15 -0.04 7.03 7.82 3n99E1 ASN 4 HD22 -0.01 -0.04 0.03 -0.04 7.74 7.68 3n99E1 LYS 5 H 0.02 0.16 -0.52 -0.55 8.42 7.53 3n99E1 LYS 5 HA 0.02 0.08 0.22 -0.75 4.32 3.89 3n99E1 LYS 5 HB2 0.06 0.02 0.05 -0.04 1.87 1.97 3n99E1 LYS 5 HB3 -0.01 0.00 0.05 -0.04 1.79 1.79 3n99E1 LYS 5 HG2 0.09 -0.01 -0.01 -0.04 1.46 1.49 3n99E1 LYS 5 HG3 0.19 0.05 -0.20 -0.04 1.46 1.45 3n99E1 LYS 5 HD2 0.18 -0.03 -0.08 -0.04 1.69 1.71 3n99E1 LYS 5 HD3 0.05 0.03 -0.04 -0.04 1.68 1.68 3n99E1 LYS 5 HE2 0.10 0.01 -0.03 -0.04 2.99 3.03 3n99E1 LYS 5 HE3 0.17 -0.00 -0.06 -0.04 2.99 3.06 3n99E1 ASP 6 H 0.08 0.09 -0.28 -0.55 8.40 7.74 3n99E1 ASP 6 HA 0.13 0.10 0.40 -0.75 4.63 4.51 3n99E1 ASP 6 HB2 0.06 -0.02 0.01 -0.04 2.71 2.72 3n99E1 ASP 6 HB3 0.05 0.03 0.03 -0.04 2.70 2.78 3n99E1 ARG 7 H 0.07 0.40 -0.34 -0.55 8.46 8.04 3n99E1 ARG 7 HA 0.05 0.16 0.79 -0.75 4.34 4.59 3n99E1 ARG 7 HB2 0.03 0.10 0.06 -0.04 1.90 2.05 3n99E1 ARG 7 HB3 0.03 -0.03 0.13 -0.04 1.80 1.90 3n99E1 ARG 7 HG2 0.03 0.00 0.00 -0.04 1.67 1.66 3n99E1 ARG 7 HG3 0.04 -0.08 -0.18 -0.04 1.67 1.41 3n99E1 ARG 7 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 3n99E1 ARG 7 HD3 0.02 0.02 0.04 -0.04 3.22 3.26 3n99E1 LEU 8 H 0.15 0.31 -0.29 -0.55 8.37 8.00 3n99E1 LEU 8 HA 0.09 0.08 0.63 -0.75 4.35 4.39 3n99E1 LEU 8 HB2 0.43 0.05 0.01 -0.04 1.64 2.09 3n99E1 LEU 8 HB3 0.15 -0.00 -0.02 -0.04 1.64 1.73 3n99E1 LEU 8 HG 0.05 0.04 -0.07 -0.04 1.64 1.62 3n99E1 LEU 8 HD13 -0.25 -0.05 -0.08 -0.04 0.93 0.52 3n99E1 LEU 8 HD23 -0.02 0.02 -0.40 -0.04 0.89 0.44 3n99E1 VAL 9 H 0.11 0.16 0.17 -0.55 8.24 8.13 3n99E1 VAL 9 HA 0.08 0.11 0.73 -0.75 4.13 4.30 3n99E1 VAL 9 HB 0.07 -0.01 0.11 -0.04 2.12 2.25 3n99E1 VAL 9 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 3n99E1 VAL 9 HG23 0.04 0.03 -0.03 -0.04 0.95 0.95 3n99E1 ARG 10 H 0.03 0.19 0.17 -0.55 8.46 8.30 3n99E1 ARG 10 HA 0.14 0.00 0.86 -0.75 4.34 4.59 3n99E1 ARG 10 HB2 -0.29 0.00 -0.01 -0.04 1.90 1.56 3n99E1 ARG 10 HB3 -0.13 -0.04 0.14 -0.04 1.80 1.72 3n99E1 ARG 10 HG2 -0.15 -0.05 -0.17 -0.04 1.67 1.26 3n99E1 ARG 10 HG3 -0.15 0.00 -0.13 -0.04 1.67 1.35 3n99E1 ARG 10 HD2 -0.70 0.00 -0.06 -0.04 3.22 2.43 3n99E1 ARG 10 HD3 -0.92 0.02 -0.04 -0.04 3.22 2.23 3n99E1 ILE 11 H 0.07 0.70 0.25 -0.55 8.25 8.72 3n99E1 ILE 11 HA 0.01 0.11 0.89 -0.75 4.18 4.44 3n99E1 ILE 11 HB 0.04 -0.03 -0.41 -0.04 1.89 1.45 3n99E1 ILE 11 HG12 0.02 0.13 -0.03 -0.04 1.49 1.57 3n99E1 ILE 11 HG13 0.01 -0.03 0.09 -0.04 1.21 1.24 3n99E1 ILE 11 HG23 0.05 0.03 -0.15 -0.04 0.93 0.81 3n99E1 ILE 11 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.81 3n99E1 SER 12 H 0.01 0.12 0.15 -0.55 8.46 8.20 3n99E1 SER 12 HA 0.01 0.14 0.64 -0.75 4.49 4.53 3n99E1 SER 12 HB2 0.01 0.02 -0.02 -0.04 3.95 3.92 3n99E1 SER 12 HB3 0.00 -0.00 0.10 -0.04 3.93 3.99 3n99E1 VAL 13 H 0.03 0.77 0.44 -0.55 8.24 8.92 3n99E1 VAL 13 HA 0.02 0.10 0.87 -0.75 4.13 4.37 3n99E1 VAL 13 HB 0.04 0.00 0.16 -0.04 2.12 2.27 3n99E1 VAL 13 HG13 0.03 0.01 -0.15 -0.04 0.97 0.81 3n99E1 VAL 13 HG23 0.03 0.00 -0.19 -0.04 0.95 0.76 3n99E1 VAL 14 H 0.02 0.15 0.16 -0.55 8.24 8.02 3n99E1 VAL 14 HA 0.01 0.33 1.20 -0.75 4.13 4.93 3n99E1 VAL 14 HB 0.01 0.07 0.11 -0.04 2.12 2.26 3n99E1 VAL 14 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 3n99E1 VAL 14 HG23 0.01 -0.03 0.03 -0.04 0.95 0.92 3n99E1 GLY 15 H 0.01 0.59 0.31 -0.55 8.43 8.79 3n99E1 GLY 15 HA2 0.01 -0.10 0.29 -0.51 4.01 3.69 3n99E1 GLY 15 HA3 0.01 0.15 0.43 -0.51 4.01 4.09 3n99E1 GLU 16 H -0.01 0.76 0.30 -0.55 8.60 9.11 3n99E1 GLU 16 HA -0.01 0.22 0.79 -0.75 4.29 4.54 3n99E1 GLU 16 HB2 -0.02 0.06 -0.14 -0.04 2.09 1.95 3n99E1 GLU 16 HB3 -0.01 -0.04 -0.26 -0.04 1.99 1.65 3n99E1 GLU 16 HG2 -0.01 0.01 -0.24 -0.04 2.34 2.06 3n99E1 GLU 16 HG3 -0.02 0.04 -0.34 -0.04 2.34 1.97 3n99E1 ILE 17 H -0.03 0.47 0.12 -0.55 8.25 8.26 3n99E1 ILE 17 HA -0.05 0.21 0.59 -0.75 4.18 4.17 3n99E1 ILE 17 HB -0.04 -0.18 0.25 -0.04 1.89 1.88 3n99E1 ILE 17 HG12 -0.00 0.05 -0.11 -0.04 1.49 1.39 3n99E1 ILE 17 HG13 -0.02 0.09 -0.01 -0.04 1.21 1.23 3n99E1 ILE 17 HG23 -0.06 0.05 -0.18 -0.04 0.93 0.69 3n99E1 ILE 17 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.71 3n99E1 ALA 18 H -0.14 0.69 0.35 -0.55 8.40 8.75 3n99E1 ALA 18 HA -0.08 0.12 0.52 -0.75 4.34 4.15 3n99E1 ALA 18 HB3 -0.33 -0.02 -0.03 -0.04 1.41 1.00 3n99E1 PRO 19 HA -0.02 0.01 0.63 -0.51 4.44 4.55 3n99E1 PRO 19 HB2 0.00 0.25 0.01 -0.04 2.28 2.50 3n99E1 PRO 19 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.08 3n99E1 PRO 19 HG2 0.02 0.02 -0.08 -0.04 2.03 1.95 3n99E1 PRO 19 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 3n99E1 PRO 19 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 3n99E1 PRO 19 HD3 -0.02 0.16 0.16 -0.04 3.65 3.92 3n99E1 ALA 20 H -0.01 0.06 0.11 -0.55 8.40 8.02 3n99E1 ALA 20 HA 0.01 0.25 0.60 -0.75 4.34 4.44 3n99E1 ALA 20 HB3 0.00 -0.00 0.02 -0.04 1.41 1.38 3n99E1 LYS 21 H 0.02 0.58 0.15 -0.55 8.42 8.62 3n99E1 LYS 21 HA 0.00 0.16 0.86 -0.75 4.32 4.59 3n99E1 LYS 21 HB2 0.02 -0.05 -0.05 -0.04 1.87 1.74 3n99E1 LYS 21 HB3 -0.01 -0.05 -0.08 -0.04 1.79 1.61 3n99E1 LYS 21 HG2 0.03 0.02 -0.15 -0.04 1.46 1.31 3n99E1 LYS 21 HG3 0.07 0.20 -0.39 -0.04 1.46 1.29 3n99E1 LYS 21 HD2 0.08 -0.06 -0.11 -0.04 1.69 1.57 3n99E1 LYS 21 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 3n99E1 LYS 21 HE2 0.07 -0.01 -0.05 -0.04 2.99 2.96 3n99E1 LYS 21 HE3 0.17 0.01 -0.06 -0.04 2.99 3.07 3n99E1 MET 22 H -0.01 0.32 0.05 -0.55 8.47 8.28 3n99E1 MET 22 HA -0.03 0.07 0.51 -0.75 4.52 4.32 3n99E1 MET 22 HB2 -0.02 -0.04 -0.06 -0.04 2.15 1.99 3n99E1 MET 22 HB3 -0.02 0.24 -0.01 -0.04 2.03 2.19 3n99E1 MET 22 HG2 -0.01 0.07 0.04 -0.04 2.63 2.69 3n99E1 MET 22 HG3 -0.01 -0.09 -0.51 -0.04 2.56 1.91 3n99E1 MET 22 HE3 -0.03 0.11 0.05 -0.04 2.10 2.19 3n99E1 ARG 23 H -0.03 0.15 0.09 -0.55 8.46 8.11 3n99E1 ARG 23 HA -0.02 0.15 0.72 -0.75 4.34 4.44 3n99E1 ARG 23 HB2 -0.03 -0.00 0.10 -0.04 1.90 1.93 3n99E1 ARG 23 HB3 -0.02 0.02 0.07 -0.04 1.80 1.84 3n99E1 ARG 23 HG2 -0.02 0.02 0.02 -0.04 1.67 1.65 3n99E1 ARG 23 HG3 -0.03 -0.04 -0.12 -0.04 1.67 1.44 3n99E1 ARG 23 HD2 -0.06 0.00 -0.05 -0.04 3.22 3.08 3n99E1 ARG 23 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 3n99E1 SER 24 H -0.01 0.27 -0.04 -0.55 8.46 8.13 3n99E1 SER 24 HA -0.01 0.16 0.59 -0.75 4.49 4.47 3n99E1 SER 24 HB2 0.03 0.06 -0.11 -0.04 3.95 3.90 3n99E1 SER 24 HB3 0.04 0.12 -0.00 -0.04 3.93 4.04 3n99E1 PRO 25 HA -0.11 0.12 0.57 -0.51 4.44 4.51 3n99E1 PRO 25 HB2 -0.48 0.01 -0.06 -0.04 2.28 1.71 3n99E1 PRO 25 HB3 -0.19 0.03 0.07 -0.04 2.02 1.89 3n99E1 PRO 25 HG2 -0.54 0.01 0.03 -0.04 2.03 1.49 3n99E1 PRO 25 HG3 -0.21 0.05 0.04 -0.04 2.03 1.87 3n99E1 PRO 25 HD2 -0.04 0.09 0.21 -0.04 3.68 3.89 3n99E1 PRO 25 HD3 -0.07 0.15 0.09 -0.04 3.65 3.78 3n99E1 TYR 26 H -0.01 0.02 -0.26 -0.55 8.29 7.49 3n99E1 TYR 26 HA 0.01 0.27 0.62 -0.75 4.56 4.71 3n99E1 TYR 26 HB2 0.00 -0.03 -0.05 -0.04 3.06 2.95 3n99E1 TYR 26 HB3 0.01 0.01 -0.12 -0.04 2.98 2.84 3n99E1 TYR 26 HD2 0.01 -0.00 -0.22 -0.04 7.15 6.90 3n99E1 TYR 26 HE2 0.01 0.01 -0.10 -0.04 6.85 6.73 3n99E1 SER 27 H 0.15 0.78 0.39 -0.55 8.46 9.23 3n99E1 SER 27 HA 0.06 0.11 0.72 -0.75 4.49 4.62 3n99E1 SER 27 HB2 0.07 0.00 0.09 -0.04 3.95 4.07 3n99E1 SER 27 HB3 0.05 -0.08 -0.02 -0.04 3.93 3.84 3n99E1 VAL 28 H 0.04 0.15 0.06 -0.55 8.24 7.94 3n99E1 VAL 28 HA 0.02 0.29 0.84 -0.75 4.13 4.52 3n99E1 VAL 28 HB 0.03 -0.05 0.09 -0.04 2.12 2.14 3n99E1 VAL 28 HG13 0.01 0.06 -0.13 -0.04 0.97 0.88 3n99E1 VAL 28 HG23 0.02 0.00 -0.12 -0.04 0.95 0.81 3n99E1 THR 29 H 0.02 0.61 0.26 -0.55 8.28 8.62 3n99E1 THR 29 HA 0.04 0.23 0.22 -0.75 4.39 4.12 3n99E1 THR 29 HB 0.03 -0.00 0.16 -0.04 4.32 4.48 3n99E1 THR 29 HG23 0.04 0.05 -0.13 -0.04 1.22 1.14 3n99E1 THR 30 H 0.04 0.38 0.28 -0.55 8.28 8.43 3n99E1 THR 30 HA 0.04 0.05 0.54 -0.75 4.39 4.27 3n99E1 THR 30 HB 0.04 0.01 0.13 -0.04 4.32 4.46 3n99E1 THR 30 HG23 0.06 0.07 -0.11 -0.04 1.22 1.20 3n99E1 GLU 31 H 0.02 0.02 -0.16 -0.55 8.60 7.94 3n99E1 GLU 31 HA 0.01 0.18 0.57 -0.75 4.29 4.30 3n99E1 GLU 31 HB2 0.01 -0.08 -0.01 -0.04 2.09 1.98 3n99E1 GLU 31 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 3n99E1 GLU 31 HG2 0.01 0.02 0.00 -0.04 2.34 2.34 3n99E1 GLU 31 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 3n99E1 GLY 32 H 0.02 0.37 -0.52 -0.55 8.43 7.75 3n99E1 GLY 32 HA2 0.00 0.07 0.26 -0.51 4.01 3.83 3n99E1 GLY 32 HA3 0.00 0.09 0.47 -0.51 4.01 4.06 3n99E1 THR 33 H 0.00 -0.07 -0.13 -0.55 8.28 7.53 3n99E1 THR 33 HA -0.03 0.25 0.81 -0.75 4.39 4.67 3n99E1 THR 33 HB -0.01 0.03 0.12 -0.04 4.32 4.43 3n99E1 THR 33 HG23 -0.00 0.03 -0.17 -0.04 1.22 1.04 3n99E1 VAL 34 H -0.06 0.21 0.16 -0.55 8.24 8.00 3n99E1 VAL 34 HA 0.01 0.38 1.07 -0.75 4.13 4.84 3n99E1 VAL 34 HB -0.19 -0.01 -0.05 -0.04 2.12 1.82 3n99E1 VAL 34 HG13 -0.19 0.00 -0.26 -0.04 0.97 0.49 3n99E1 VAL 34 HG23 -0.45 -0.01 -0.04 -0.04 0.95 0.41 3n99E1 ARG 35 H 0.12 0.59 0.33 -0.55 8.46 8.94 3n99E1 ARG 35 HA 0.11 0.15 0.81 -0.75 4.34 4.66 3n99E1 ARG 35 HB2 0.08 -0.02 -0.01 -0.04 1.90 1.90 3n99E1 ARG 35 HB3 0.07 0.07 -0.13 -0.04 1.80 1.77 3n99E1 ARG 35 HG2 0.05 0.07 -0.10 -0.04 1.67 1.65 3n99E1 ARG 35 HG3 0.05 -0.09 -0.44 -0.04 1.67 1.15 3n99E1 ARG 35 HD2 0.04 -0.03 -0.11 -0.04 3.22 3.08 3n99E1 ARG 35 HD3 0.05 -0.03 -0.14 -0.04 3.22 3.07 3n99E1 VAL 36 H 0.11 0.17 0.08 -0.55 8.24 8.05 3n99E1 VAL 36 HA 0.03 0.37 1.03 -0.75 4.13 4.80 3n99E1 VAL 36 HB 0.02 -0.04 0.17 -0.04 2.12 2.23 3n99E1 VAL 36 HG13 -0.06 0.05 -0.08 -0.04 0.97 0.84 3n99E1 VAL 36 HG23 -0.10 -0.01 -0.14 -0.04 0.95 0.66 3n99E1 ILE 37 H 0.03 0.36 0.09 -0.55 8.25 8.18 3n99E1 ILE 37 HA 0.04 0.17 0.75 -0.75 4.18 4.39 3n99E1 ILE 37 HB 0.06 0.18 -0.16 -0.04 1.89 1.92 3n99E1 ILE 37 HG12 0.06 -0.08 -0.25 -0.04 1.49 1.18 3n99E1 ILE 37 HG13 0.05 0.08 -0.24 -0.04 1.21 1.07 3n99E1 ILE 37 HG23 0.06 -0.04 -0.32 -0.04 0.93 0.59 3n99E1 ILE 37 HD13 0.07 -0.06 -0.34 -0.04 0.88 0.51 3n99E1 PRO 38 HA 0.01 0.04 0.51 -0.51 4.44 4.49 3n99E1 PRO 38 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 3n99E1 PRO 38 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 3n99E1 PRO 38 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 3n99E1 PRO 38 HG3 0.03 0.01 0.07 -0.04 2.03 2.10 3n99E1 PRO 38 HD2 0.06 0.39 0.33 -0.04 3.68 4.42 3n99E1 PRO 38 HD3 0.04 0.10 0.20 -0.04 3.65 3.96 3n99E1 VAL 39 H 0.01 0.11 0.07 -0.55 8.24 7.87 3n99E1 VAL 39 HA 0.03 0.30 0.85 -0.75 4.13 4.56 3n99E1 VAL 39 HB -0.00 0.18 0.29 -0.04 2.12 2.55 3n99E1 VAL 39 HG13 -0.01 -0.04 0.06 -0.04 0.97 0.94 3n99E1 VAL 39 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.79 3n99E1 LEU 40 H 0.00 0.11 0.21 -0.55 8.37 8.14 3n99E1 LEU 40 HA 0.03 0.19 0.69 -0.75 4.35 4.51 3n99E1 LEU 40 HB2 0.10 -0.14 0.17 -0.04 1.64 1.74 3n99E1 LEU 40 HB3 0.06 0.28 0.10 -0.04 1.64 2.04 3n99E1 LEU 40 HG -0.05 -0.02 0.12 -0.04 1.64 1.65 3n99E1 LEU 40 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.67 3n99E1 LEU 40 HD23 -0.14 -0.01 -0.01 -0.04 0.89 0.69 3n99E1 GLY 41 H 0.16 0.07 0.15 -0.55 8.43 8.26 3n99E1 GLY 41 HA2 0.04 -0.04 0.27 -0.51 4.01 3.77 3n99E1 GLY 41 HA3 0.08 0.27 0.59 -0.51 4.01 4.44 3n99E1 GLY 42 H -0.07 0.28 -0.30 -0.55 8.43 7.79 3n99E1 GLY 42 HA2 -0.07 0.07 0.25 -0.51 4.01 3.76 3n99E1 GLY 42 HA3 -0.06 0.07 0.09 -0.51 4.01 3.59 3n99E1 ILE 43 H -0.14 0.08 0.10 -0.55 8.25 7.74 3n99E1 ILE 43 HA -0.21 0.20 0.65 -0.75 4.18 4.07 3n99E1 ILE 43 HB -0.46 -0.03 0.11 -0.04 1.89 1.47 3n99E1 ILE 43 HG12 -0.13 0.00 -0.07 -0.04 1.49 1.26 3n99E1 ILE 43 HG13 -0.12 -0.02 -0.12 -0.04 1.21 0.90 3n99E1 ILE 43 HG23 -0.57 0.02 -0.19 -0.04 0.93 0.15 3n99E1 ILE 43 HD13 -0.05 0.02 -0.26 -0.04 0.88 0.55 3n99E1 THR 44 H -0.20 0.78 0.06 -0.55 8.28 8.36 3n99E1 THR 44 HA -0.17 0.04 0.82 -0.75 4.39 4.33 3n99E1 THR 44 HB -0.14 0.07 0.22 -0.04 4.32 4.43 3n99E1 THR 44 HG23 -0.19 -0.10 -0.08 -0.04 1.22 0.81 3n99E1 TYR 45 H 0.04 0.18 0.09 -0.55 8.29 8.05 3n99E1 TYR 45 HA -0.02 0.11 0.16 -0.75 4.56 4.06 3n99E1 TYR 45 HB2 -0.02 -0.01 0.05 -0.04 3.06 3.05 3n99E1 TYR 45 HB3 -0.01 0.00 0.02 -0.04 2.98 2.96 3n99E1 TYR 45 HD2 -0.02 -0.04 -0.03 -0.04 7.15 7.02 3n99E1 TYR 45 HE2 -0.02 0.07 -0.09 -0.04 6.85 6.76 3n99E1 ASN 46 H -0.04 0.04 -0.20 -0.55 8.53 7.78 3n99E1 ASN 46 HA 0.05 0.27 0.91 -0.75 4.76 5.24 3n99E1 ASN 46 HB2 0.12 0.02 0.11 -0.04 2.88 3.09 3n99E1 ASN 46 HB3 0.09 0.00 -0.17 -0.04 2.79 2.67 3n99E1 ASN 46 HD21 0.18 0.01 -0.06 -0.04 7.03 7.12 3n99E1 ASN 46 HD22 0.24 0.01 -0.02 -0.04 7.74 7.93 3n99E1 VAL 47 H -0.18 0.25 -0.19 -0.55 8.24 7.57 3n99E1 VAL 47 HA -0.36 0.17 0.77 -0.75 4.13 3.96 3n99E1 VAL 47 HB -0.42 0.00 -0.05 -0.04 2.12 1.61 3n99E1 VAL 47 HG13 -0.52 0.01 -0.23 -0.04 0.97 0.19 3n99E1 VAL 47 HG23 -1.52 -0.01 -0.23 -0.04 0.95 -0.85 3n99E1 LYS 48 H 0.01 0.22 0.05 -0.55 8.42 8.15 3n99E1 LYS 48 HA 0.01 0.10 0.81 -0.75 4.32 4.49 3n99E1 LYS 48 HB2 0.14 -0.01 0.08 -0.04 1.87 2.04 3n99E1 LYS 48 HB3 0.05 0.05 -0.32 -0.04 1.79 1.52 3n99E1 LYS 48 HG2 0.09 -0.08 -0.12 -0.04 1.46 1.30 3n99E1 LYS 48 HG3 0.08 0.23 -0.29 -0.04 1.46 1.44 3n99E1 LYS 48 HD2 0.16 0.02 -0.04 -0.04 1.69 1.79 3n99E1 LYS 48 HD3 0.09 -0.01 -0.09 -0.04 1.68 1.63 3n99E1 LYS 48 HE2 0.08 0.06 -0.06 -0.04 2.99 3.02 3n99E1 LYS 48 HE3 0.09 -0.03 -0.04 -0.04 2.99 2.96 3n99E1 VAL 49 H 0.09 0.13 0.04 -0.55 8.24 7.95 3n99E1 VAL 49 HA 0.01 0.03 0.33 -0.75 4.13 3.75 3n99E1 VAL 49 HB 0.01 0.01 0.03 -0.04 2.12 2.13 3n99E1 VAL 49 HG13 -0.13 0.01 -0.04 -0.04 0.97 0.76 3n99E1 VAL 49 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.74 3n99E1 GLY 50 H 0.01 0.51 0.17 -0.55 8.43 8.57 3n99E1 GLY 50 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.82 3n99E1 GLY 50 HA3 -0.00 0.12 0.72 -0.51 4.01 4.34 3n99E1 ASP 51 H 0.08 0.60 -0.11 -0.55 8.40 8.42 3n99E1 ASP 51 HA 0.14 0.07 0.57 -0.75 4.63 4.66 3n99E1 ASP 51 HB2 0.20 0.06 0.10 -0.04 2.71 3.02 3n99E1 ASP 51 HB3 0.49 0.05 0.11 -0.04 2.70 3.31 3n99E1 SER 52 H 0.16 0.12 0.17 -0.55 8.46 8.37 3n99E1 SER 52 HA 0.12 0.03 0.60 -0.75 4.49 4.49 3n99E1 SER 52 HB2 0.04 0.01 0.16 -0.04 3.95 4.12 3n99E1 SER 52 HB3 0.02 0.13 0.15 -0.04 3.93 4.18 3n99E1 ALA 53 H 0.12 0.68 0.48 -0.55 8.40 9.14 3n99E1 ALA 53 HA 0.09 0.09 0.51 -0.75 4.34 4.28 3n99E1 ALA 53 HB3 -0.13 -0.00 -0.03 -0.04 1.41 1.21 3n99E1 TYR 54 H 0.20 0.05 -0.08 -0.55 8.29 7.91 3n99E1 TYR 54 HA 0.07 0.18 0.88 -0.75 4.56 4.93 3n99E1 TYR 54 HB2 -0.02 -0.03 0.10 -0.04 3.06 3.07 3n99E1 TYR 54 HB3 -0.02 0.03 0.13 -0.04 2.98 3.07 3n99E1 TYR 54 HD2 0.01 -0.01 0.07 -0.04 7.15 7.18 3n99E1 TYR 54 HE2 -0.01 0.12 -0.20 -0.04 6.85 6.72 3n99E1 GLY 55 H 0.13 0.18 0.15 -0.55 8.43 8.34 3n99E1 GLY 55 HA2 -0.06 0.03 0.31 -0.51 4.01 3.78 3n99E1 GLY 55 HA3 -0.22 0.10 0.41 -0.51 4.01 3.79 3n99E1 TRP 56 H 0.12 0.09 -0.31 -0.55 7.97 7.32 3n99E1 TRP 56 HA 0.03 0.14 0.74 -0.75 4.62 4.77 3n99E1 TRP 56 HB2 0.01 -0.00 -0.09 -0.04 3.23 3.10 3n99E1 TRP 56 HB3 0.02 0.02 -0.16 -0.04 3.23 3.06 3n99E1 TRP 56 HD1 -0.01 -0.02 -0.32 -0.04 7.22 6.83 3n99E1 TRP 56 HE1 0.01 0.35 -0.02 -0.04 10.20 10.50 3n99E1 TRP 56 HE3 0.03 -0.03 -0.03 -0.04 7.59 7.51 3n99E1 TRP 56 HZ2 0.02 -0.08 0.05 -0.04 7.44 7.39 3n99E1 TRP 56 HZ3 0.03 -0.02 -0.03 -0.04 7.13 7.07 3n99E1 TRP 56 HH2 0.03 0.05 0.07 -0.04 7.19 7.30 3n99E1 ALA 57 H 0.24 0.17 0.05 -0.55 8.40 8.31 3n99E1 ALA 57 HA 0.11 0.11 0.68 -0.75 4.34 4.49 3n99E1 ALA 57 HB3 0.10 0.00 0.14 -0.04 1.41 1.61 3n99E1 GLY 58 H 0.14 0.56 -0.13 -0.55 8.43 8.46 3n99E1 GLY 58 HA2 0.07 0.19 0.47 -0.51 4.01 4.24 3n99E1 GLY 58 HA3 0.09 -0.02 0.09 -0.51 4.01 3.66 3n99E1 ASP 59 H 0.05 0.63 0.21 -0.55 8.40 8.74 3n99E1 ASP 59 HA 0.04 0.22 0.92 -0.75 4.63 5.05 3n99E1 ASP 59 HB2 0.07 -0.02 -0.12 -0.04 2.71 2.59 3n99E1 ASP 59 HB3 0.07 0.10 0.03 -0.04 2.70 2.86 3n99E1 HIS 60 H -0.10 0.41 0.00 -0.55 8.41 8.18 3n99E1 HIS 60 HA -0.21 0.15 0.17 -0.75 4.63 3.98 3n99E1 HIS 60 HB2 -0.08 0.07 -0.36 -0.04 3.26 2.85 3n99E1 HIS 60 HB3 -0.19 -0.04 0.12 -0.04 3.20 3.05 3n99E1 HIS 60 HD2 -0.44 0.01 -0.05 -0.04 6.97 6.45 3n99E1 HIS 60 HE1 -0.49 -0.03 -0.05 -0.04 7.75 7.13 3n99E1 VAL 61 H 0.00 0.07 -0.44 -0.55 8.24 7.32 3n99E1 VAL 61 HA -0.02 0.32 0.29 -0.75 4.13 3.96 3n99E1 VAL 61 HB -0.13 -0.10 -0.09 -0.04 2.12 1.76 3n99E1 VAL 61 HG13 -0.21 0.02 -0.27 -0.04 0.97 0.46 3n99E1 VAL 61 HG23 -0.02 0.02 -0.28 -0.04 0.95 0.63 3n99E1 GLU 62 H -0.02 0.26 0.14 -0.55 8.60 8.43 3n99E1 GLU 62 HA 0.03 0.15 0.73 -0.75 4.29 4.45 3n99E1 GLU 62 HB2 0.04 0.02 0.05 -0.04 2.09 2.16 3n99E1 GLU 62 HB3 0.07 0.05 -0.10 -0.04 1.99 1.98 3n99E1 GLU 62 HG2 0.11 0.02 -0.15 -0.04 2.34 2.28 3n99E1 GLU 62 HG3 0.08 0.14 0.02 -0.04 2.34 2.54 3n99E1 PRO 63 HA -0.11 0.14 0.31 -0.51 4.44 4.27 3n99E1 PRO 63 HB2 0.00 -0.10 -0.24 -0.04 2.28 1.91 3n99E1 PRO 63 HB3 -0.04 -0.03 -0.38 -0.04 2.02 1.53 3n99E1 PRO 63 HG2 0.01 -0.01 -0.09 -0.04 2.03 1.91 3n99E1 PRO 63 HG3 0.00 -0.01 -0.18 -0.04 2.03 1.80 3n99E1 PRO 63 HD2 0.03 0.21 0.25 -0.04 3.68 4.13 3n99E1 PRO 63 HD3 -0.02 0.10 0.01 -0.04 3.65 3.70 3n99E1 GLY 64 H -0.07 0.44 0.29 -0.55 8.43 8.54 3n99E1 GLY 64 HA2 -0.05 0.03 0.41 -0.51 4.01 3.90 3n99E1 GLY 64 HA3 -0.01 0.04 0.38 -0.51 4.01 3.92 3n99E1 VAL 65 H 0.00 0.54 0.35 -0.55 8.24 8.59 3n99E1 VAL 65 HA -0.05 0.21 0.85 -0.75 4.13 4.39 3n99E1 VAL 65 HB 0.16 -0.01 0.09 -0.04 2.12 2.32 3n99E1 VAL 65 HG13 0.06 -0.01 -0.25 -0.04 0.97 0.73 3n99E1 VAL 65 HG23 0.11 -0.03 -0.10 -0.04 0.95 0.90 3n99E1 SER 66 H -0.07 0.73 0.19 -0.55 8.46 8.76 3n99E1 SER 66 HA -0.04 0.17 0.74 -0.75 4.49 4.60 3n99E1 SER 66 HB2 -0.19 -0.08 0.01 -0.04 3.95 3.64 3n99E1 SER 66 HB3 -0.34 -0.05 -0.05 -0.04 3.93 3.45 3n99E1 VAL 67 H -0.07 0.69 0.28 -0.55 8.24 8.59 3n99E1 VAL 67 HA -0.09 0.19 0.88 -0.75 4.13 4.37 3n99E1 VAL 67 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 3n99E1 VAL 67 HG13 0.00 -0.01 -0.27 -0.04 0.97 0.65 3n99E1 VAL 67 HG23 0.02 0.01 -0.33 -0.04 0.95 0.61 3n99E1 MET 68 H -0.09 0.53 0.27 -0.55 8.47 8.64 3n99E1 MET 68 HA 0.07 0.33 1.08 -0.75 4.52 5.25 3n99E1 MET 68 HB2 0.09 0.03 0.16 -0.04 2.15 2.39 3n99E1 MET 68 HB3 -0.01 -0.05 -0.00 -0.04 2.03 1.92 3n99E1 MET 68 HG2 -0.05 0.02 -0.07 -0.04 2.63 2.48 3n99E1 MET 68 HG3 0.00 0.17 -0.27 -0.04 2.56 2.42 3n99E1 MET 68 HE3 0.04 0.05 -0.02 -0.04 2.10 2.12 3n99E1 ALA 69 H 0.05 0.22 0.18 -0.55 8.40 8.30 3n99E1 ALA 69 HA 0.02 0.13 0.65 -0.75 4.34 4.39 3n99E1 ALA 69 HB3 0.02 0.00 -0.03 -0.04 1.41 1.36 3n99E1 ARG 70 H 0.01 0.17 0.15 -0.55 8.46 8.23 3n99E1 ARG 70 HA 0.00 0.12 0.42 -0.75 4.34 4.13 3n99E1 ARG 70 HB2 0.00 -0.05 0.05 -0.04 1.90 1.86 3n99E1 ARG 70 HB3 0.00 0.01 -0.02 -0.04 1.80 1.76 3n99E1 ARG 70 HG2 0.00 0.05 -0.05 -0.04 1.67 1.63 3n99E1 ARG 70 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.60 3n99E1 ARG 70 HD2 0.00 0.01 -0.02 -0.04 3.22 3.16 3n99E1 ARG 70 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 3n99E1 ARG 71 H 0.01 0.20 -0.11 -0.55 8.46 8.00 3n99E1 ARG 71 HA 0.00 0.20 0.49 -0.75 4.34 4.28 3n99E1 ARG 71 HB2 0.00 -0.08 0.12 -0.04 1.90 1.90 3n99E1 ARG 71 HB3 0.00 0.21 -0.06 -0.04 1.80 1.92 3n99E1 ARG 71 HG2 0.00 -0.00 -0.15 -0.04 1.67 1.48 3n99E1 ARG 71 HG3 0.00 -0.22 -0.19 -0.04 1.67 1.22 3n99E1 ARG 71 HD2 0.00 0.04 -0.06 -0.04 3.22 3.16 3n99E1 ARG 71 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 3n99E1 LYS 72 H 0.00 0.22 0.14 -0.55 8.42 8.23 3n99E1 LYS 72 HA 0.00 0.14 0.29 -0.75 4.32 3.99 3n99E1 LYS 72 HB2 0.00 0.06 0.16 -0.04 1.87 2.05 3n99E1 LYS 72 HB3 0.00 -0.02 0.13 -0.04 1.79 1.86 3n99E1 LYS 72 HG2 0.00 -0.01 -0.13 -0.04 1.46 1.28 3n99E1 LYS 72 HG3 -0.00 0.03 0.09 -0.04 1.46 1.54 3n99E1 LYS 72 HD2 -0.00 0.04 0.03 -0.04 1.69 1.71 3n99E1 LYS 72 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 3n99E1 LYS 72 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 3n99E1 LYS 72 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3n99E1 GLU 73 H 0.00 0.09 -0.13 -0.55 8.60 8.02 3n99E1 GLU 73 HA 0.00 0.10 0.41 -0.75 4.29 4.05 3n99E1 GLU 73 HB2 0.00 0.00 0.00 -0.04 2.09 2.05 3n99E1 GLU 73 HB3 0.00 0.06 0.08 -0.04 1.99 2.09 3n99E1 GLU 73 HG2 0.00 0.06 0.04 -0.04 2.34 2.40 3n99E1 GLU 73 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 3n99E1 GLU 74 H 0.01 0.29 -0.41 -0.55 8.60 7.95 3n99E1 GLU 74 HA 0.01 0.17 0.76 -0.75 4.29 4.48 3n99E1 GLU 74 HB2 0.01 -0.01 0.14 -0.04 2.09 2.18 3n99E1 GLU 74 HB3 0.01 0.05 0.21 -0.04 1.99 2.22 3n99E1 GLU 74 HG2 0.01 0.05 0.07 -0.04 2.34 2.43 3n99E1 GLU 74 HG3 0.01 -0.03 -0.13 -0.04 2.34 2.15 3n99E1 GLU 75 H 0.01 0.45 -0.23 -0.55 8.60 8.29 3n99E1 GLU 75 HA 0.02 0.07 0.44 -0.75 4.29 4.07 3n99E1 GLU 75 HB2 0.01 0.10 0.20 -0.04 2.09 2.35 3n99E1 GLU 75 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.95 3n99E1 GLU 75 HG2 0.02 0.00 0.07 -0.04 2.34 2.39 3n99E1 GLU 75 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 3n99E1 ILE 76 H 0.01 0.16 -0.03 -0.55 8.25 7.84 3n99E1 ILE 76 HA 0.01 0.07 0.42 -0.75 4.18 3.93 3n99E1 ILE 76 HB 0.01 0.06 0.13 -0.04 1.89 2.06 3n99E1 ILE 76 HG12 0.01 0.00 0.04 -0.04 1.49 1.50 3n99E1 ILE 76 HG13 0.01 -0.03 0.06 -0.04 1.21 1.21 3n99E1 ILE 76 HG23 0.01 0.00 -0.09 -0.04 0.93 0.81 3n99E1 ILE 76 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 3n99E1 PRO 77 HA 0.02 0.05 0.43 -0.51 4.44 4.43 3n99E1 PRO 77 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 3n99E1 PRO 77 HB3 0.02 0.02 0.07 -0.04 2.02 2.08 3n99E1 PRO 77 HG2 0.01 0.15 0.08 -0.04 2.03 2.24 3n99E1 PRO 77 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 3n99E1 PRO 77 HD2 0.01 -0.06 -0.25 -0.04 3.68 3.35 3n99E1 PRO 77 HD3 0.01 0.11 0.07 -0.04 3.65 3.81 3n99E1 LEU 78 H 0.02 0.42 -0.16 -0.55 8.37 8.10 3n99E1 LEU 78 HA 0.03 -0.03 0.42 -0.75 4.35 4.01 3n99E1 LEU 78 HB2 0.03 0.09 0.15 -0.04 1.64 1.86 3n99E1 LEU 78 HB3 0.03 0.10 0.18 -0.04 1.64 1.90 3n99E1 LEU 78 HG 0.04 0.01 -0.37 -0.04 1.64 1.29 3n99E1 LEU 78 HD13 0.03 0.00 -0.20 -0.04 0.93 0.71 3n99E1 LEU 78 HD23 0.04 0.03 -0.17 -0.04 0.89 0.75 3n99E1 MET 79 H 0.03 0.61 -0.11 -0.55 8.47 8.45 3n99E1 MET 79 HA 0.04 0.02 0.27 -0.75 4.52 4.10 3n99E1 MET 79 HB2 0.02 0.01 0.12 -0.04 2.15 2.26 3n99E1 MET 79 HB3 0.03 0.13 0.03 -0.04 2.03 2.17 3n99E1 MET 79 HG2 0.03 0.11 0.03 -0.04 2.63 2.76 3n99E1 MET 79 HG3 0.02 -0.11 -0.01 -0.04 2.56 2.42 3n99E1 MET 79 HE3 0.06 -0.04 -0.27 -0.04 2.10 1.81 3n99E1 THR 80 H 0.02 0.43 -0.12 -0.55 8.28 8.06 3n99E1 THR 80 HA 0.02 0.37 0.56 -0.75 4.39 4.58 3n99E1 THR 80 HB 0.02 -0.04 0.08 -0.04 4.32 4.34 3n99E1 THR 80 HG23 0.01 -0.04 -0.14 -0.04 1.22 1.00 3n99E1 LEU 81 H 0.03 0.57 0.01 -0.55 8.37 8.43 3n99E1 LEU 81 HA 0.02 0.01 0.28 -0.75 4.35 3.91 3n99E1 LEU 81 HB2 0.04 0.14 0.05 -0.04 1.64 1.82 3n99E1 LEU 81 HB3 0.05 -0.10 -0.02 -0.04 1.64 1.53 3n99E1 LEU 81 HG 0.02 0.00 0.05 -0.04 1.64 1.68 3n99E1 LEU 81 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 3n99E1 LEU 81 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.78 3n99E1 SER 82 H 0.03 0.33 -0.30 -0.55 8.46 7.98 3n99E1 SER 82 HA 0.05 -0.11 0.31 -0.75 4.49 4.00 3n99E1 SER 82 HB2 0.04 0.10 0.02 -0.04 3.95 4.07 3n99E1 SER 82 HB3 0.04 -0.09 -0.09 -0.04 3.93 3.76 3n99E1 CYS 83 H 0.06 0.07 0.16 -0.55 8.50 8.23 3n99E1 CYS 83 HA 0.01 0.29 0.75 -0.75 4.58 4.89 3n99E1 CYS 83 HB2 0.01 0.05 -0.08 -0.04 2.97 2.90 3n99E1 CYS 83 HB3 -0.04 -0.09 -0.54 -0.04 2.97 2.26 3n99E1 ILE 84 H 0.02 0.68 0.18 -0.55 8.25 8.58 3n99E1 ILE 84 HA 0.05 0.03 0.26 -0.75 4.18 3.77 3n99E1 ILE 84 HB 0.02 0.04 0.24 -0.04 1.89 2.16 3n99E1 ILE 84 HG12 0.03 -0.01 -0.41 -0.04 1.49 1.06 3n99E1 ILE 84 HG13 0.03 0.01 -0.01 -0.04 1.21 1.19 3n99E1 ILE 84 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.86 3n99E1 ILE 84 HD13 0.02 -0.00 0.02 -0.04 0.88 0.88 3n99E1 GLY 85 H 0.09 0.67 0.39 -0.55 8.43 9.04 3n99E1 GLY 85 HA2 0.12 0.03 0.38 -0.51 4.01 4.03 3n99E1 GLY 85 HA3 0.09 0.05 0.75 -0.51 4.01 4.39 3n99E1 ASN 86 H 0.11 0.63 -0.06 -0.55 8.53 8.67 3n99E1 ASN 86 HA 0.22 -0.01 0.59 -0.75 4.76 4.81 3n99E1 ASN 86 HB2 0.10 -0.06 0.12 -0.04 2.88 3.00 3n99E1 ASN 86 HB3 0.13 0.20 0.10 -0.04 2.79 3.18 3n99E1 ASN 86 HD21 0.11 0.62 0.25 -0.04 7.03 7.97 3n99E1 ASN 86 HD22 0.23 -0.11 0.08 -0.04 7.74 7.90 3n99E1 GLU 87 H 0.12 0.09 0.28 -0.55 8.60 8.56 3n99E1 GLU 87 HA -0.21 0.25 0.85 -0.75 4.29 4.43 3n99E1 GLU 87 HB2 0.01 0.01 0.22 -0.04 2.09 2.29 3n99E1 GLU 87 HB3 -0.00 -0.07 0.19 -0.04 1.99 2.06 3n99E1 GLU 87 HG2 -0.10 0.01 -0.10 -0.04 2.34 2.11 3n99E1 GLU 87 HG3 -0.22 0.06 0.14 -0.04 2.34 2.28 3n99E1 VAL 88 H -0.21 0.68 0.38 -0.55 8.24 8.54 3n99E1 VAL 88 HA -0.01 0.24 0.97 -0.75 4.13 4.58 3n99E1 VAL 88 HB -0.18 -0.12 -0.22 -0.04 2.12 1.55 3n99E1 VAL 88 HG13 0.07 -0.00 -0.33 -0.04 0.97 0.68 3n99E1 VAL 88 HG23 -0.04 0.03 -0.35 -0.04 0.95 0.54 3n99E1 ILE 89 H 0.03 0.80 0.32 -0.55 8.25 8.85 3n99E1 ILE 89 HA 0.07 0.35 1.03 -0.75 4.18 4.88 3n99E1 ILE 89 HB 0.01 -0.09 0.04 -0.04 1.89 1.81 3n99E1 ILE 89 HG12 -0.02 0.07 -0.09 -0.04 1.49 1.41 3n99E1 ILE 89 HG13 -0.02 -0.10 -0.61 -0.04 1.21 0.44 3n99E1 ILE 89 HG23 -0.00 0.06 -0.12 -0.04 0.93 0.83 3n99E1 ILE 89 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 3n99E1 VAL 90 H 0.02 0.67 0.20 -0.55 8.24 8.59 3n99E1 VAL 90 HA -0.01 0.13 0.64 -0.75 4.13 4.14 3n99E1 VAL 90 HB -0.11 0.05 0.08 -0.04 2.12 2.10 3n99E1 VAL 90 HG13 -0.11 -0.03 -0.16 -0.04 0.97 0.62 3n99E1 VAL 90 HG23 -0.35 0.02 -0.13 -0.04 0.95 0.45 3n99E1 MET 91 H -0.02 0.65 0.30 -0.55 8.47 8.85 3n99E1 MET 91 HA -0.02 0.16 0.82 -0.75 4.52 4.73 3n99E1 MET 91 HB2 -0.01 0.00 -0.15 -0.04 2.15 1.96 3n99E1 MET 91 HB3 -0.01 -0.02 0.06 -0.04 2.03 2.02 3n99E1 MET 91 HG2 0.00 0.11 -0.50 -0.04 2.63 2.20 3n99E1 MET 91 HG3 -0.00 -0.03 -0.15 -0.04 2.56 2.33 3n99E1 MET 91 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 3n99E1 SER 92 H -0.03 0.26 0.20 -0.55 8.46 8.34 3n99E1 SER 92 HA -0.02 0.17 0.45 -0.75 4.49 4.33 3n99E1 SER 92 HB2 -0.02 0.01 0.22 -0.04 3.95 4.12 3n99E1 SER 92 HB3 -0.02 0.13 0.01 -0.04 3.93 4.01 3n99E1 GLY 93 H -0.02 0.15 0.15 -0.55 8.43 8.16 3n99E1 GLY 93 HA2 -0.03 0.08 0.36 -0.51 4.01 3.92 3n99E1 GLY 93 HA3 -0.04 0.09 0.52 -0.51 4.01 4.07 3n99E1 ASP 94 H -0.04 0.25 0.18 -0.55 8.40 8.25 3n99E1 ASP 94 HA -0.03 0.09 0.40 -0.75 4.63 4.34 3n99E1 ASP 94 HB2 -0.03 0.24 0.15 -0.04 2.71 3.03 3n99E1 ASP 94 HB3 -0.03 0.00 0.12 -0.04 2.70 2.75 3n99E1 ALA 95 H -0.07 0.07 -0.35 -0.55 8.40 7.50 3n99E1 ALA 95 HA -0.07 0.22 0.74 -0.75 4.34 4.47 3n99E1 ALA 95 HB3 -0.16 -0.01 -0.02 -0.04 1.41 1.17 3n99E1 LYS 96 H -0.05 0.30 -0.51 -0.55 8.42 7.60 3n99E1 LYS 96 HA -0.05 0.01 0.12 -0.75 4.32 3.64 3n99E1 LYS 96 HB2 -0.03 0.07 -0.21 -0.04 1.87 1.65 3n99E1 LYS 96 HB3 -0.03 -0.00 -0.06 -0.04 1.79 1.66 3n99E1 LYS 96 HG2 -0.02 0.01 -0.24 -0.04 1.46 1.17 3n99E1 LYS 96 HG3 -0.02 -0.04 -0.23 -0.04 1.46 1.13 3n99E1 LYS 96 HD2 -0.02 -0.10 -0.14 -0.04 1.69 1.39 3n99E1 LYS 96 HD3 -0.02 -0.01 -0.09 -0.04 1.68 1.52 3n99E1 LYS 96 HE2 -0.01 0.12 -0.04 -0.04 2.99 3.01 3n99E1 LYS 96 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 3n99E1 GLY 97 H -0.03 0.70 0.28 -0.55 8.43 8.83 3n99E1 GLY 97 HA2 -0.02 -0.04 0.40 -0.51 4.01 3.84 3n99E1 GLY 97 HA3 -0.02 0.11 0.71 -0.51 4.01 4.30 3n99E1 SER 98 H -0.06 0.65 -0.20 -0.55 8.46 8.31 3n99E1 SER 98 HA -0.00 0.00 0.56 -0.75 4.49 4.30 3n99E1 SER 98 HB2 -0.20 -0.01 0.11 -0.04 3.95 3.81 3n99E1 SER 98 HB3 -0.07 -0.06 0.05 -0.04 3.93 3.81 3n99E1 ARG 99 H 0.07 0.12 0.30 -0.55 8.46 8.39 3n99E1 ARG 99 HA 0.07 0.38 1.10 -0.75 4.34 5.13 3n99E1 ARG 99 HB2 -0.03 -0.08 0.19 -0.04 1.90 1.93 3n99E1 ARG 99 HB3 -0.15 0.04 0.13 -0.04 1.80 1.77 3n99E1 ARG 99 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.61 3n99E1 ARG 99 HG3 -0.00 0.13 -0.05 -0.04 1.67 1.70 3n99E1 ARG 99 HD2 -0.01 -0.04 0.05 -0.04 3.22 3.17 3n99E1 ARG 99 HD3 -0.05 -0.02 0.03 -0.04 3.22 3.14 3n99E1 GLY 100 H -0.16 0.63 0.41 -0.55 8.43 8.77 3n99E1 GLY 100 HA2 -0.23 0.08 0.74 -0.51 4.01 4.09 3n99E1 GLY 100 HA3 -0.71 0.06 0.41 -0.51 4.01 3.26 3n99E1 PHE 101 H -0.07 0.44 0.33 -0.55 8.34 8.49 3n99E1 PHE 101 HA -0.03 0.43 0.96 -0.75 4.62 5.22 3n99E1 PHE 101 HB2 -0.00 -0.08 0.03 -0.04 3.15 3.05 3n99E1 PHE 101 HB3 0.00 0.07 -0.08 -0.04 3.06 3.01 3n99E1 PHE 101 HD2 0.06 0.14 -0.06 -0.04 7.28 7.38 3n99E1 PHE 101 HE2 0.06 -0.02 -0.03 -0.04 7.38 7.35 3n99E1 PHE 101 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.29 3n99E1 VAL 102 H 0.12 0.52 0.16 -0.55 8.24 8.49 3n99E1 VAL 102 HA 0.03 0.16 0.60 -0.75 4.13 4.16 3n99E1 VAL 102 HB 0.08 -0.00 0.19 -0.04 2.12 2.34 3n99E1 VAL 102 HG13 0.05 0.00 -0.23 -0.04 0.97 0.75 3n99E1 VAL 102 HG23 0.04 0.02 -0.08 -0.04 0.95 0.89 3n99E1 THR 103 H 0.04 0.63 0.39 -0.55 8.28 8.78 3n99E1 THR 103 HA 0.03 0.13 0.81 -0.75 4.39 4.62 3n99E1 THR 103 HB 0.02 -0.05 0.03 -0.04 4.32 4.28 3n99E1 THR 103 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.14 3n99E1 GLY 104 H 0.05 0.33 0.24 -0.55 8.43 8.50 3n99E1 GLY 104 HA2 0.04 0.11 0.40 -0.51 4.01 4.05 3n99E1 GLY 104 HA3 0.05 0.08 0.33 -0.51 4.01 3.96 3n99E1 LYS 105 H 0.08 0.30 0.18 -0.55 8.42 8.43 3n99E1 LYS 105 HA 0.12 0.15 0.66 -0.75 4.32 4.50 3n99E1 LYS 105 HB2 0.09 0.05 0.03 -0.04 1.87 2.00 3n99E1 LYS 105 HB3 0.07 0.06 -0.13 -0.04 1.79 1.75 3n99E1 LYS 105 HG2 0.07 -0.11 -0.13 -0.04 1.46 1.25 3n99E1 LYS 105 HG3 0.08 -0.10 -0.36 -0.04 1.46 1.04 3n99E1 LYS 105 HD2 0.05 0.13 -0.05 -0.04 1.69 1.78 3n99E1 LYS 105 HD3 0.05 -0.04 -0.16 -0.04 1.68 1.49 3n99E1 LYS 105 HE2 0.03 -0.16 -0.06 -0.04 2.99 2.77 3n99E1 LYS 105 HE3 0.04 -0.14 -0.25 -0.04 2.99 2.60 3n99E1 HIS 106 H 0.18 0.73 0.23 -0.55 8.41 9.01 3n99E1 HIS 106 HA 0.12 0.04 0.95 -0.75 4.63 4.99 3n99E1 HIS 106 HB2 0.15 0.04 -0.25 -0.04 3.26 3.15 3n99E1 HIS 106 HB3 0.06 -0.04 0.08 -0.04 3.20 3.26 3n99E1 HIS 106 HD2 0.14 -0.09 0.05 -0.04 6.97 7.02 3n99E1 HIS 106 HE1 -0.21 -0.01 -0.03 -0.04 7.75 7.45 3n99E1 GLY 107 H 0.25 0.04 0.23 -0.55 8.43 8.40 3n99E1 GLY 107 HA2 -0.01 0.13 0.51 -0.51 4.01 4.12 3n99E1 GLY 107 HA3 0.05 0.10 0.41 -0.51 4.01 4.06 3n99E1 GLY 108 H -0.06 0.24 0.10 -0.55 8.43 8.16 3n99E1 GLY 108 HA2 -0.07 0.04 0.37 -0.51 4.01 3.85 3n99E1 GLY 108 HA3 -0.14 0.13 0.74 -0.51 4.01 4.23 3n99E1 VAL 109 H -0.38 0.22 -0.05 -0.55 8.24 7.48 3n99E1 VAL 109 HA -0.20 0.08 0.50 -0.75 4.13 3.75 3n99E1 VAL 109 HB -0.62 0.03 -0.04 -0.04 2.12 1.44 3n99E1 VAL 109 HG13 -0.29 -0.00 -0.01 -0.04 0.97 0.62 3n99E1 VAL 109 HG23 -0.83 0.01 -0.19 -0.04 0.95 -0.10 3n99E1 ASN 110 H -0.25 0.03 -0.44 -0.55 8.53 7.32 3n99E1 ASN 110 HA -0.04 0.10 0.34 -0.75 4.76 4.41 3n99E1 ASN 110 HB2 -0.02 0.13 -0.14 -0.04 2.88 2.82 3n99E1 ASN 110 HB3 0.01 -0.01 0.13 -0.04 2.79 2.88 3n99E1 ASN 110 HD21 -0.02 -0.05 -0.01 -0.04 7.03 6.91 3n99E1 ASN 110 HD22 -0.02 -0.02 -0.05 -0.04 7.74 7.62 3n99E1 HIS 111 H 0.01 0.39 0.16 -0.55 8.41 8.43 3n99E1 HIS 111 HA 0.01 0.42 1.04 -0.75 4.63 5.34 3n99E1 HIS 111 HB2 0.04 -0.08 0.01 -0.04 3.26 3.20 3n99E1 HIS 111 HB3 0.03 0.01 -0.16 -0.04 3.20 3.05 3n99E1 HIS 111 HD2 -0.02 0.27 -0.43 -0.04 6.97 6.74 3n99E1 HIS 111 HE1 -0.03 0.02 -0.11 -0.04 7.75 7.59 3n99E1 VAL 112 H 0.08 0.61 0.29 -0.55 8.24 8.67 3n99E1 VAL 112 HA 0.09 0.15 0.96 -0.75 4.13 4.57 3n99E1 VAL 112 HB 0.04 -0.05 0.04 -0.04 2.12 2.11 3n99E1 VAL 112 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 3n99E1 VAL 112 HG23 0.06 0.02 -0.18 -0.04 0.95 0.81 3n99E1 LEU 113 H 0.06 0.71 0.27 -0.55 8.37 8.86 3n99E1 LEU 113 HA 0.03 0.31 0.77 -0.75 4.35 4.71 3n99E1 LEU 113 HB2 0.05 -0.15 -0.04 -0.04 1.64 1.46 3n99E1 LEU 113 HB3 0.04 0.19 -0.10 -0.04 1.64 1.73 3n99E1 LEU 113 HG 0.12 -0.05 -0.41 -0.04 1.64 1.26 3n99E1 LEU 113 HD13 0.10 -0.01 -0.17 -0.04 0.93 0.82 3n99E1 LEU 113 HD23 0.12 0.02 -0.42 -0.04 0.89 0.57 3n99E1 VAL 114 H -0.00 0.56 0.29 -0.55 8.24 8.54 3n99E1 VAL 114 HA -0.04 0.16 1.06 -0.75 4.13 4.56 3n99E1 VAL 114 HB -0.08 -0.01 -0.06 -0.04 2.12 1.93 3n99E1 VAL 114 HG13 -0.56 -0.01 -0.43 -0.04 0.97 -0.08 3n99E1 VAL 114 HG23 -0.02 0.02 -0.44 -0.04 0.95 0.47 3n99E1 HIS 115 H 0.02 0.68 0.31 -0.55 8.41 8.87 3n99E1 HIS 115 HA -0.05 0.09 0.91 -0.75 4.63 4.83 3n99E1 HIS 115 HB2 -0.00 -0.05 0.06 -0.04 3.26 3.22 3n99E1 HIS 115 HB3 0.04 0.04 0.19 -0.04 3.20 3.43 3n99E1 HIS 115 HD2 0.17 -0.08 -0.24 -0.04 6.97 6.77 3n99E1 HIS 115 HE1 0.04 -0.04 -0.02 -0.04 7.75 7.69 3n99E1 PHE 116 H -0.20 0.20 0.17 -0.55 8.34 7.96 3n99E1 PHE 116 HA -0.08 0.21 0.82 -0.75 4.62 4.82 3n99E1 PHE 116 HB2 -0.12 -0.01 -0.03 -0.04 3.15 2.94 3n99E1 PHE 116 HB3 -0.08 -0.00 0.05 -0.04 3.06 2.98 3n99E1 PHE 116 HD2 -0.06 0.08 -0.27 -0.04 7.28 6.99 3n99E1 PHE 116 HE2 -0.05 0.05 -0.36 -0.04 7.38 6.98 3n99E1 PHE 116 HZ -0.04 -0.01 -0.35 -0.04 7.32 6.88 3n99E1 GLU 117 H 0.12 0.19 0.17 -0.55 8.60 8.53 3n99E1 GLU 117 HA 0.03 0.14 0.60 -0.75 4.29 4.30 3n99E1 GLU 117 HB2 0.07 -0.02 0.12 -0.04 2.09 2.22 3n99E1 GLU 117 HB3 0.07 -0.08 0.08 -0.04 1.99 2.02 3n99E1 GLU 117 HG2 0.14 0.05 0.08 -0.04 2.34 2.56 3n99E1 GLU 117 HG3 0.17 0.03 0.08 -0.04 2.34 2.59 3n99E1 GLU 118 H 0.05 0.19 0.19 -0.55 8.60 8.47 3n99E1 GLU 118 HA 0.03 0.12 0.19 -0.75 4.29 3.87 3n99E1 GLU 118 HB2 0.05 0.05 0.17 -0.04 2.09 2.33 3n99E1 GLU 118 HB3 0.04 -0.01 0.12 -0.04 1.99 2.10 3n99E1 GLU 118 HG2 0.05 -0.03 0.03 -0.04 2.34 2.35 3n99E1 GLU 118 HG3 0.06 0.07 0.07 -0.04 2.34 2.50 3n99E1 GLU 119 H 0.03 0.06 -0.18 -0.55 8.60 7.97 3n99E1 GLU 119 HA 0.02 0.09 0.35 -0.75 4.29 3.99 3n99E1 GLU 119 HB2 0.01 0.01 -0.05 -0.04 2.09 2.02 3n99E1 GLU 119 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 3n99E1 GLU 119 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 3n99E1 GLU 119 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 3n99E1 VAL 120 H 0.01 0.26 -0.29 -0.55 8.24 7.67 3n99E1 VAL 120 HA -0.05 0.07 0.46 -0.75 4.13 3.86 3n99E1 VAL 120 HB -0.01 0.21 0.05 -0.04 2.12 2.33 3n99E1 VAL 120 HG13 -0.40 -0.01 -0.14 -0.04 0.97 0.39 3n99E1 VAL 120 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.91 3n99E1 LEU 121 H 0.02 0.36 -0.28 -0.55 8.37 7.92 3n99E1 LEU 121 HA -0.03 -0.01 0.11 -0.75 4.35 3.67 3n99E1 LEU 121 HB2 0.12 0.08 0.08 -0.04 1.64 1.89 3n99E1 LEU 121 HB3 0.08 -0.01 -0.06 -0.04 1.64 1.61 3n99E1 LEU 121 HG 0.02 0.04 -0.08 -0.04 1.64 1.58 3n99E1 LEU 121 HD13 0.00 0.02 -0.02 -0.04 0.93 0.88 3n99E1 LEU 121 HD23 0.01 -0.04 -0.11 -0.04 0.89 0.71 3n99E1 GLY 122 H 0.06 0.22 -0.18 -0.55 8.43 7.99 3n99E1 GLY 122 HA2 0.09 0.05 0.43 -0.51 4.01 4.07 3n99E1 GLY 122 HA3 0.03 0.02 0.28 -0.51 4.01 3.82 3n99E1 LYS 123 H -0.01 0.38 -0.46 -0.55 8.42 7.77 3n99E1 LYS 123 HA -0.01 0.18 0.93 -0.75 4.32 4.66 3n99E1 LYS 123 HB2 -0.06 0.05 -0.04 -0.04 1.87 1.77 3n99E1 LYS 123 HB3 -0.04 -0.13 -0.05 -0.04 1.79 1.52 3n99E1 LYS 123 HG2 -0.02 -0.01 -0.13 -0.04 1.46 1.26 3n99E1 LYS 123 HG3 -0.02 0.12 -0.02 -0.04 1.46 1.49 3n99E1 LYS 123 HD2 -0.04 0.02 -0.11 -0.04 1.69 1.52 3n99E1 LYS 123 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.56 3n99E1 LYS 123 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3n99E1 LYS 123 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 3n99E1 LEU 124 H -0.02 0.37 -0.10 -0.55 8.37 8.07 3n99E1 LEU 124 HA -0.08 -0.06 0.45 -0.75 4.35 3.91 3n99E1 LEU 124 HB2 -0.06 0.14 0.06 -0.04 1.64 1.73 3n99E1 LEU 124 HB3 -0.09 -0.06 -0.02 -0.04 1.64 1.43 3n99E1 LEU 124 HG -0.18 0.24 -0.06 -0.04 1.64 1.59 3n99E1 LEU 124 HD13 -0.25 -0.02 -0.14 -0.04 0.93 0.48 3n99E1 LEU 124 HD23 -0.31 -0.03 -0.10 -0.04 0.89 0.41 3n99E1 MET 125 H -0.05 0.17 0.19 -0.55 8.47 8.24 3n99E1 MET 125 HA 0.00 0.16 0.79 -0.75 4.52 4.72 3n99E1 MET 125 HB2 -0.01 0.09 -0.12 -0.04 2.15 2.06 3n99E1 MET 125 HB3 -0.02 -0.11 0.02 -0.04 2.03 1.88 3n99E1 MET 125 HG2 -0.01 -0.05 -0.00 -0.04 2.63 2.53 3n99E1 MET 125 HG3 -0.01 0.33 -0.09 -0.04 2.56 2.75 3n99E1 MET 125 HE3 -0.00 0.01 0.04 -0.04 2.10 2.11 3n99E1 VAL 126 H -0.01 0.15 0.11 -0.55 8.24 7.94 3n99E1 VAL 126 HA -0.03 0.04 0.38 -0.75 4.13 3.76 3n99E1 VAL 126 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 3n99E1 VAL 126 HG13 -0.02 0.04 -0.25 -0.04 0.97 0.69 3n99E1 VAL 126 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.91 3n99E1 GLY 127 H -0.03 0.44 0.26 -0.55 8.43 8.55 3n99E1 GLY 127 HA2 -0.02 0.05 0.33 -0.51 4.01 3.86 3n99E1 GLY 127 HA3 -0.02 0.13 0.65 -0.51 4.01 4.27 3n99E1 ASP 128 H -0.03 0.47 -0.13 -0.55 8.40 8.16 3n99E1 ASP 128 HA -0.02 0.01 0.43 -0.75 4.63 4.30 3n99E1 ASP 128 HB2 -0.05 0.03 0.14 -0.04 2.71 2.80 3n99E1 ASP 128 HB3 -0.05 0.06 0.00 -0.04 2.70 2.67 3n99E1 LYS 129 H -0.02 0.02 0.17 -0.55 8.42 8.04 3n99E1 LYS 129 HA -0.01 0.23 0.58 -0.75 4.32 4.37 3n99E1 LYS 129 HB2 -0.01 -0.14 -0.03 -0.04 1.87 1.65 3n99E1 LYS 129 HB3 -0.01 0.07 -0.02 -0.04 1.79 1.80 3n99E1 LYS 129 HG2 -0.01 0.07 0.02 -0.04 1.46 1.51 3n99E1 LYS 129 HG3 -0.01 -0.03 0.08 -0.04 1.46 1.45 3n99E1 LYS 129 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 3n99E1 LYS 129 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.61 3n99E1 LYS 129 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 3n99E1 LYS 129 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3n99E1 ILE 130 H 0.00 0.77 0.36 -0.55 8.25 8.83 3n99E1 ILE 130 HA 0.03 0.20 0.99 -0.75 4.18 4.64 3n99E1 ILE 130 HB 0.02 -0.08 -0.23 -0.04 1.89 1.56 3n99E1 ILE 130 HG12 0.01 0.05 -0.52 -0.04 1.49 0.99 3n99E1 ILE 130 HG13 0.04 -0.01 -0.35 -0.04 1.21 0.86 3n99E1 ILE 130 HG23 0.07 0.00 -0.36 -0.04 0.93 0.60 3n99E1 ILE 130 HD13 0.09 0.01 -0.23 -0.04 0.88 0.71 3n99E1 LEU 131 H 0.03 0.77 0.28 -0.55 8.37 8.90 3n99E1 LEU 131 HA 0.02 0.18 0.91 -0.75 4.35 4.70 3n99E1 LEU 131 HB2 0.01 -0.02 -0.03 -0.04 1.64 1.56 3n99E1 LEU 131 HB3 0.01 0.04 0.15 -0.04 1.64 1.80 3n99E1 LEU 131 HG 0.01 -0.02 -0.40 -0.04 1.64 1.18 3n99E1 LEU 131 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 3n99E1 LEU 131 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.75 3n99E1 ILE 132 H 0.02 0.85 0.32 -0.55 8.25 8.89 3n99E1 ILE 132 HA 0.02 0.21 0.99 -0.75 4.18 4.64 3n99E1 ILE 132 HB 0.03 0.04 0.16 -0.04 1.89 2.08 3n99E1 ILE 132 HG12 0.02 0.01 -0.16 -0.04 1.49 1.32 3n99E1 ILE 132 HG13 0.03 -0.10 -0.37 -0.04 1.21 0.73 3n99E1 ILE 132 HG23 0.05 -0.00 -0.24 -0.04 0.93 0.69 3n99E1 ILE 132 HD13 0.03 0.01 -0.20 -0.04 0.88 0.67 3n99E1 LYS 133 H 0.02 0.62 0.13 -0.55 8.42 8.64 3n99E1 LYS 133 HA 0.03 0.09 0.72 -0.75 4.32 4.40 3n99E1 LYS 133 HB2 0.02 0.01 0.20 -0.04 1.87 2.06 3n99E1 LYS 133 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.77 3n99E1 LYS 133 HG2 -0.02 -0.01 -0.10 -0.04 1.46 1.30 3n99E1 LYS 133 HG3 -0.00 -0.04 -0.21 -0.04 1.46 1.17 3n99E1 LYS 133 HD2 -0.02 0.01 -0.11 -0.04 1.69 1.53 3n99E1 LYS 133 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.56 3n99E1 LYS 133 HE2 -0.03 -0.01 -0.08 -0.04 2.99 2.83 3n99E1 LYS 133 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 3n99E1 ALA 134 H 0.06 0.60 0.24 -0.55 8.40 8.76 3n99E1 ALA 134 HA 0.12 -0.02 0.34 -0.75 4.34 4.03 3n99E1 ALA 134 HB3 0.07 0.06 -0.07 -0.04 1.41 1.42 3n99E1 TRP 135 H 0.19 0.22 0.19 -0.55 7.97 8.03 3n99E1 TRP 135 HA 0.00 0.16 0.74 -0.75 4.62 4.77 3n99E1 TRP 135 HB2 0.01 0.04 -0.37 -0.04 3.23 2.87 3n99E1 TRP 135 HB3 0.02 -0.02 0.08 -0.04 3.23 3.26 3n99E1 TRP 135 HD1 0.00 0.13 -0.21 -0.04 7.22 7.10 3n99E1 TRP 135 HE1 0.00 0.14 -0.09 -0.04 10.20 10.21 3n99E1 TRP 135 HE3 0.03 0.01 0.02 -0.04 7.59 7.60 3n99E1 TRP 135 HZ2 0.01 0.05 -0.05 -0.04 7.44 7.40 3n99E1 TRP 135 HZ3 0.03 -0.04 0.00 -0.04 7.13 7.08 3n99E1 TRP 135 HH2 0.02 0.01 -0.05 -0.04 7.19 7.13 3n99E1 GLY 136 H -0.09 0.25 0.13 -0.55 8.43 8.18 3n99E1 GLY 136 HA2 -0.53 -0.01 0.29 -0.51 4.01 3.26 3n99E1 GLY 136 HA3 -0.26 0.22 0.71 -0.51 4.01 4.18 3n99E1 GLN 137 H -0.04 0.17 0.06 -0.55 8.47 8.11 3n99E1 GLN 137 HA -0.08 0.06 0.66 -0.75 4.36 4.25 3n99E1 GLN 137 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 3n99E1 GLN 137 HB3 -0.02 0.00 0.08 -0.04 2.02 2.04 3n99E1 GLN 137 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 3n99E1 GLN 137 HG3 -0.00 0.16 -0.03 -0.04 2.39 2.47 3n99E1 GLN 137 HE21 -0.02 -0.11 0.16 -0.04 6.97 6.96 3n99E1 GLN 137 HE22 -0.01 0.84 0.24 -0.04 7.69 8.72 3n99E1 GLY 138 H -0.06 0.19 0.23 -0.55 8.43 8.24 3n99E1 GLY 138 HA2 -0.03 0.02 0.35 -0.51 4.01 3.85 3n99E1 GLY 138 HA3 -0.02 0.12 0.69 -0.51 4.01 4.28 3n99E1 LEU 139 H -0.13 0.39 -0.05 -0.55 8.37 8.03 3n99E1 LEU 139 HA -0.12 -0.06 0.41 -0.75 4.35 3.83 3n99E1 LEU 139 HB2 -0.27 0.05 0.09 -0.04 1.64 1.47 3n99E1 LEU 139 HB3 -0.25 0.04 0.05 -0.04 1.64 1.45 3n99E1 LEU 139 HG -0.27 -0.01 -0.33 -0.04 1.64 0.99 3n99E1 LEU 139 HD13 -0.20 -0.04 -0.03 -0.04 0.93 0.62 3n99E1 LEU 139 HD23 -0.55 0.01 -0.10 -0.04 0.89 0.21 3n99E1 LYS 140 H -0.09 0.01 0.22 -0.55 8.42 8.01 3n99E1 LYS 140 HA -0.08 0.22 0.91 -0.75 4.32 4.62 3n99E1 LYS 140 HB2 -0.03 -0.13 0.05 -0.04 1.87 1.72 3n99E1 LYS 140 HB3 -0.02 0.07 -0.14 -0.04 1.79 1.66 3n99E1 LYS 140 HG2 -0.03 0.06 -0.03 -0.04 1.46 1.42 3n99E1 LYS 140 HG3 -0.04 0.15 -0.35 -0.04 1.46 1.18 3n99E1 LYS 140 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 3n99E1 LYS 140 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.57 3n99E1 LYS 140 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 3n99E1 LYS 140 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 3n99E1 LEU 141 H -0.03 0.33 0.12 -0.55 8.37 8.24 3n99E1 LEU 141 HA 0.04 0.21 0.87 -0.75 4.35 4.71 3n99E1 LEU 141 HB2 0.11 0.20 0.19 -0.04 1.64 2.10 3n99E1 LEU 141 HB3 0.23 -0.09 0.04 -0.04 1.64 1.78 3n99E1 LEU 141 HG -0.04 0.03 -0.03 -0.04 1.64 1.56 3n99E1 LEU 141 HD13 0.09 0.01 -0.08 -0.04 0.93 0.91 3n99E1 LEU 141 HD23 0.06 -0.01 -0.15 -0.04 0.89 0.75 3n99E1 LEU 142 H 0.02 0.64 0.19 -0.55 8.37 8.67 3n99E1 LEU 142 HA -0.01 0.10 0.17 -0.75 4.35 3.86 3n99E1 LEU 142 HB2 0.00 -0.01 -0.09 -0.04 1.64 1.51 3n99E1 LEU 142 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.57 3n99E1 LEU 142 HG 0.00 -0.02 -0.16 -0.04 1.64 1.42 3n99E1 LEU 142 HD13 0.01 -0.00 -0.24 -0.04 0.93 0.65 3n99E1 LEU 142 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.76 3n99E1 ASP 143 H -0.05 0.09 -0.15 -0.55 8.40 7.74 3n99E1 ASP 143 HA -0.15 0.22 0.84 -0.75 4.63 4.78 3n99E1 ASP 143 HB2 -0.34 -0.03 0.03 -0.04 2.71 2.34 3n99E1 ASP 143 HB3 -0.34 0.03 0.14 -0.04 2.70 2.48 3n99E1 HIS 144 H -0.02 0.32 -0.59 -0.55 8.41 7.57 3n99E1 HIS 144 HA 0.01 0.14 0.73 -0.75 4.63 4.76 3n99E1 HIS 144 HB2 0.01 0.01 0.16 -0.04 3.26 3.41 3n99E1 HIS 144 HB3 0.01 -0.03 0.11 -0.04 3.20 3.24 3n99E1 HIS 144 HD2 0.04 -0.07 -0.15 -0.04 6.97 6.75 3n99E1 HIS 144 HE1 0.02 -0.04 -0.18 -0.04 7.75 7.52 3n99E1 PRO 145 HA 0.01 0.15 0.45 -0.51 4.44 4.55 3n99E1 PRO 145 HB2 0.01 0.00 -0.03 -0.04 2.28 2.22 3n99E1 PRO 145 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 3n99E1 PRO 145 HG2 0.01 -0.03 0.02 -0.04 2.03 1.98 3n99E1 PRO 145 HG3 -0.01 0.05 0.01 -0.04 2.03 2.04 3n99E1 PRO 145 HD2 -0.02 0.17 -0.07 -0.04 3.68 3.71 3n99E1 PRO 145 HD3 -0.04 0.22 -0.24 -0.04 3.65 3.55 3n99E1 ASP 146 H 0.04 0.06 -0.35 -0.55 8.40 7.61 3n99E1 ASP 146 HA 0.01 0.20 0.77 -0.75 4.63 4.87 3n99E1 ASP 146 HB2 0.03 -0.00 0.04 -0.04 2.71 2.74 3n99E1 ASP 146 HB3 0.01 -0.05 0.17 -0.04 2.70 2.80 3n99E1 VAL 147 H 0.05 0.47 -0.26 -0.55 8.24 7.94 3n99E1 VAL 147 HA -0.01 0.14 0.96 -0.75 4.13 4.47 3n99E1 VAL 147 HB 0.04 0.06 0.17 -0.04 2.12 2.35 3n99E1 VAL 147 HG13 -0.02 -0.00 -0.21 -0.04 0.97 0.70 3n99E1 VAL 147 HG23 -0.01 -0.04 -0.09 -0.04 0.95 0.77 3n99E1 LYS 148 H -0.05 0.51 0.29 -0.55 8.42 8.62 3n99E1 LYS 148 HA -0.07 0.12 0.82 -0.75 4.32 4.44 3n99E1 LYS 148 HB2 -0.11 -0.08 0.08 -0.04 1.87 1.72 3n99E1 LYS 148 HB3 -0.12 0.10 0.04 -0.04 1.79 1.76 3n99E1 LYS 148 HG2 -0.09 -0.01 -0.01 -0.04 1.46 1.31 3n99E1 LYS 148 HG3 -0.18 -0.02 0.01 -0.04 1.46 1.24 3n99E1 LYS 148 HD2 -0.06 0.00 -0.00 -0.04 1.69 1.60 3n99E1 LYS 148 HD3 -0.04 0.05 -0.38 -0.04 1.68 1.27 3n99E1 LYS 148 HE2 0.00 0.34 0.06 -0.04 2.99 3.35 3n99E1 LYS 148 HE3 -0.01 -0.06 -0.09 -0.04 2.99 2.78 3n99E1 VAL 149 H -0.11 0.24 0.28 -0.55 8.24 8.09 3n99E1 VAL 149 HA -0.11 0.32 1.01 -0.75 4.13 4.59 3n99E1 VAL 149 HB -0.40 0.03 0.09 -0.04 2.12 1.80 3n99E1 VAL 149 HG13 -0.19 -0.00 -0.14 -0.04 0.97 0.59 3n99E1 VAL 149 HG23 -0.28 -0.01 -0.12 -0.04 0.95 0.49 3n99E1 MET 150 H -0.13 0.62 0.28 -0.55 8.47 8.70 3n99E1 MET 150 HA -0.12 0.01 0.54 -0.75 4.52 4.19 3n99E1 MET 150 HB2 -0.07 -0.05 0.06 -0.04 2.15 2.05 3n99E1 MET 150 HB3 -0.09 0.12 -0.22 -0.04 2.03 1.79 3n99E1 MET 150 HG2 -0.07 -0.10 -0.49 -0.04 2.63 1.93 3n99E1 MET 150 HG3 -0.04 0.29 -0.36 -0.04 2.56 2.40 3n99E1 MET 150 HE3 -0.12 -0.01 -0.28 -0.04 2.10 1.64 3n99E1 ASN 151 H -0.07 0.12 0.10 -0.55 8.53 8.14 3n99E1 ASN 151 HA -0.03 0.11 0.31 -0.75 4.76 4.39 3n99E1 ASN 151 HB2 -0.01 0.33 -0.16 -0.04 2.88 3.00 3n99E1 ASN 151 HB3 0.00 -0.13 0.19 -0.04 2.79 2.82 3n99E1 ASN 151 HD21 -0.00 0.44 0.25 -0.04 7.03 7.67 3n99E1 ASN 151 HD22 0.00 0.48 0.06 -0.04 7.74 8.24 3n99E1 ILE 152 H -0.12 0.09 -0.47 -0.55 8.25 7.20 3n99E1 ILE 152 HA -0.03 0.15 1.02 -0.75 4.18 4.56 3n99E1 ILE 152 HB -0.00 0.09 -0.16 -0.04 1.89 1.78 3n99E1 ILE 152 HG12 0.07 -0.06 -0.21 -0.04 1.49 1.25 3n99E1 ILE 152 HG13 0.01 0.08 0.09 -0.04 1.21 1.35 3n99E1 ILE 152 HG23 -0.15 -0.01 -0.10 -0.04 0.93 0.63 3n99E1 ILE 152 HD13 0.08 -0.01 -0.11 -0.04 0.88 0.80 3n99E1 ASP 153 H -0.03 0.72 0.14 -0.55 8.40 8.68 3n99E1 ASP 153 HA -0.26 0.28 0.55 -0.75 4.63 4.44 3n99E1 ASP 153 HB2 0.06 0.04 -0.10 -0.04 2.71 2.67 3n99E1 ASP 153 HB3 0.03 -0.05 0.18 -0.04 2.70 2.82 3n99E1 PRO 154 HA -0.22 0.09 0.29 -0.51 4.44 4.09 3n99E1 PRO 154 HB2 -0.57 0.01 0.02 -0.04 2.28 1.70 3n99E1 PRO 154 HB3 -0.33 -0.01 0.07 -0.04 2.02 1.71 3n99E1 PRO 154 HG2 -1.68 0.04 0.02 -0.04 2.03 0.36 3n99E1 PRO 154 HG3 -0.71 0.07 0.07 -0.04 2.03 1.43 3n99E1 PRO 154 HD2 -1.97 0.06 0.11 -0.04 3.68 1.84 3n99E1 PRO 154 HD3 -0.82 0.30 0.20 -0.04 3.65 3.28 3n99E1 ASP 155 H -0.11 0.12 -0.23 -0.55 8.40 7.63 3n99E1 ASP 155 HA 0.03 0.10 0.50 -0.75 4.63 4.50 3n99E1 ASP 155 HB2 0.24 0.01 0.03 -0.04 2.71 2.95 3n99E1 ASP 155 HB3 0.12 0.06 0.00 -0.04 2.70 2.84 3n99E1 LEU 156 H 0.01 0.13 -0.22 -0.55 8.37 7.74 3n99E1 LEU 156 HA -0.07 0.10 0.49 -0.75 4.35 4.12 3n99E1 LEU 156 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 3n99E1 LEU 156 HB3 0.01 0.11 0.08 -0.04 1.64 1.80 3n99E1 LEU 156 HG -0.02 -0.01 -0.24 -0.04 1.64 1.33 3n99E1 LEU 156 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 3n99E1 LEU 156 HD23 0.03 0.01 -0.14 -0.04 0.89 0.74 3n99E1 PHE 157 H 0.06 0.49 -0.24 -0.55 8.34 8.10 3n99E1 PHE 157 HA -0.12 0.02 0.28 -0.75 4.62 4.05 3n99E1 PHE 157 HB2 -0.14 0.03 -0.08 -0.04 3.15 2.92 3n99E1 PHE 157 HB3 -0.16 0.13 0.07 -0.04 3.06 3.06 3n99E1 PHE 157 HD2 -0.10 0.02 -0.09 -0.04 7.28 7.06 3n99E1 PHE 157 HE2 -0.05 -0.02 -0.10 -0.04 7.38 7.17 3n99E1 PHE 157 HZ -0.05 -0.02 -0.11 -0.04 7.32 7.10 3n99E1 GLU 158 H -0.11 0.35 -0.35 -0.55 8.60 7.94 3n99E1 GLU 158 HA -0.50 0.02 0.43 -0.75 4.29 3.49 3n99E1 GLU 158 HB2 -0.28 0.17 0.08 -0.04 2.09 2.01 3n99E1 GLU 158 HB3 -1.00 -0.03 0.05 -0.04 1.99 0.98 3n99E1 GLU 158 HG2 -0.47 -0.06 0.03 -0.04 2.34 1.79 3n99E1 GLU 158 HG3 -0.09 0.03 0.03 -0.04 2.34 2.26 3n99E1 LYS 159 H -0.29 0.51 -0.44 -0.55 8.42 7.65 3n99E1 LYS 159 HA -0.25 0.14 0.83 -0.75 4.32 4.30 3n99E1 LYS 159 HB2 -0.45 0.10 0.10 -0.04 1.87 1.58 3n99E1 LYS 159 HB3 -0.54 -0.05 0.15 -0.04 1.79 1.31 3n99E1 LYS 159 HG2 -0.13 -0.03 -0.04 -0.04 1.46 1.21 3n99E1 LYS 159 HG3 -0.16 0.16 -0.01 -0.04 1.46 1.41 3n99E1 LYS 159 HD2 -0.09 -0.00 0.01 -0.04 1.69 1.57 3n99E1 LYS 159 HD3 -0.06 -0.02 0.04 -0.04 1.68 1.60 3n99E1 LYS 159 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 3n99E1 LYS 159 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 3n99E1 LEU 160 H -0.37 0.35 -0.23 -0.55 8.37 7.57 3n99E1 LEU 160 HA -0.43 0.12 0.39 -0.75 4.35 3.68 3n99E1 LEU 160 HB2 -0.30 0.05 0.07 -0.04 1.64 1.41 3n99E1 LEU 160 HB3 -0.13 -0.02 0.13 -0.04 1.64 1.57 3n99E1 LEU 160 HG -0.21 0.26 -0.02 -0.04 1.64 1.62 3n99E1 LEU 160 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 3n99E1 LEU 160 HD23 -0.07 -0.02 -0.12 -0.04 0.89 0.63 3n99E1 GLY 161 H -0.18 0.14 -0.48 -0.55 8.43 7.37 3n99E1 GLY 161 HA2 -0.06 0.02 0.22 -0.51 4.01 3.68 3n99E1 GLY 161 HA3 -0.05 0.05 0.42 -0.51 4.01 3.92 3n99E1 ILE 162 H -0.20 -0.00 -0.27 -0.55 8.25 7.23 3n99E1 ILE 162 HA -0.07 0.30 0.74 -0.75 4.18 4.40 3n99E1 ILE 162 HB -0.35 -0.04 0.06 -0.04 1.89 1.52 3n99E1 ILE 162 HG12 -0.11 0.01 -0.03 -0.04 1.49 1.32 3n99E1 ILE 162 HG13 -0.19 0.03 -0.14 -0.04 1.21 0.86 3n99E1 ILE 162 HG23 -0.10 -0.01 -0.23 -0.04 0.93 0.56 3n99E1 ILE 162 HD13 -0.36 0.00 -0.06 -0.04 0.88 0.42 3n99E1 GLN 163 H 0.01 0.55 0.33 -0.55 8.47 8.81 3n99E1 GLN 163 HA -0.02 0.17 0.92 -0.75 4.36 4.68 3n99E1 GLN 163 HB2 -0.04 -0.04 0.11 -0.04 2.15 2.14 3n99E1 GLN 163 HB3 -0.05 0.02 -0.14 -0.04 2.02 1.80 3n99E1 GLN 163 HG2 -0.05 0.03 -0.04 -0.04 2.40 2.30 3n99E1 GLN 163 HG3 -0.04 0.11 -0.32 -0.04 2.39 2.09 3n99E1 GLN 163 HE21 -0.06 -0.07 -0.03 -0.04 6.97 6.77 3n99E1 GLN 163 HE22 -0.04 0.06 -0.05 -0.04 7.69 7.62 3n99E1 GLU 164 H 0.02 0.17 0.10 -0.55 8.60 8.34 3n99E1 GLU 164 HA 0.06 0.35 0.83 -0.75 4.29 4.77 3n99E1 GLU 164 HB2 0.05 -0.01 -0.02 -0.04 2.09 2.07 3n99E1 GLU 164 HB3 0.06 0.01 0.11 -0.04 1.99 2.13 3n99E1 GLU 164 HG2 0.10 -0.07 -0.24 -0.04 2.34 2.09 3n99E1 GLU 164 HG3 0.17 0.02 -0.17 -0.04 2.34 2.31 3n99E1 LYS 165 H 0.13 0.71 0.21 -0.55 8.42 8.92 3n99E1 LYS 165 HA 0.03 0.03 0.64 -0.75 4.32 4.27 3n99E1 LYS 165 HB2 -0.07 0.09 -0.21 -0.04 1.87 1.64 3n99E1 LYS 165 HB3 -0.03 0.04 0.01 -0.04 1.79 1.76 3n99E1 LYS 165 HG2 -0.02 -0.00 -0.11 -0.04 1.46 1.28 3n99E1 LYS 165 HG3 -0.01 -0.07 0.01 -0.04 1.46 1.35 3n99E1 LYS 165 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.55 3n99E1 LYS 165 HD3 -0.09 0.05 -0.02 -0.04 1.68 1.57 3n99E1 LYS 165 HE2 -0.30 0.02 -0.06 -0.04 2.99 2.61 3n99E1 LYS 165 HE3 -0.10 -0.03 -0.04 -0.04 2.99 2.78 3n99E1 ASN 166 H 0.04 0.16 0.10 -0.55 8.53 8.28 3n99E1 ASN 166 HA 0.04 0.02 0.35 -0.75 4.76 4.41 3n99E1 ASN 166 HB2 0.06 0.15 -0.11 -0.04 2.88 2.95 3n99E1 ASN 166 HB3 0.04 0.02 0.21 -0.04 2.79 3.01 3n99E1 ASN 166 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 3n99E1 ASN 166 HD22 0.03 0.05 -0.09 -0.04 7.74 7.69 3n99E1 GLY 167 H 0.08 0.03 -0.19 -0.55 8.43 7.81 3n99E1 GLY 167 HA2 0.17 -0.02 0.24 -0.51 4.01 3.88 3n99E1 GLY 167 HA3 0.08 0.09 0.44 -0.51 4.01 4.11 3n99E1 LYS 168 H 0.08 0.30 -0.48 -0.55 8.42 7.77 3n99E1 LYS 168 HA -0.04 0.23 0.96 -0.75 4.32 4.71 3n99E1 LYS 168 HB2 0.04 0.10 0.05 -0.04 1.87 2.02 3n99E1 LYS 168 HB3 -0.17 0.00 -0.12 -0.04 1.79 1.47 3n99E1 LYS 168 HG2 -0.03 0.14 -0.01 -0.04 1.46 1.52 3n99E1 LYS 168 HG3 0.02 -0.01 -0.31 -0.04 1.46 1.12 3n99E1 LYS 168 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 3n99E1 LYS 168 HD3 -0.05 0.00 -0.08 -0.04 1.68 1.51 3n99E1 LYS 168 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 3n99E1 LYS 168 HE3 0.00 -0.09 0.00 -0.04 2.99 2.86 3n99E1 ILE 169 H -0.13 0.84 0.30 -0.55 8.25 8.71 3n99E1 ILE 169 HA -0.03 0.15 0.84 -0.75 4.18 4.37 3n99E1 ILE 169 HB -0.11 -0.05 0.13 -0.04 1.89 1.82 3n99E1 ILE 169 HG12 -0.27 0.12 -0.03 -0.04 1.49 1.28 3n99E1 ILE 169 HG13 -0.24 -0.04 -0.10 -0.04 1.21 0.79 3n99E1 ILE 169 HG23 -0.05 -0.00 -0.26 -0.04 0.93 0.58 3n99E1 ILE 169 HD13 -0.63 -0.03 -0.33 -0.04 0.88 -0.15 3n99E1 HIS 170 H 0.15 0.77 0.32 -0.55 8.41 9.11 3n99E1 HIS 170 HA -0.03 0.26 0.77 -0.75 4.63 4.88 3n99E1 HIS 170 HB2 -0.03 -0.01 0.22 -0.04 3.26 3.40 3n99E1 HIS 170 HB3 -0.03 -0.00 0.00 -0.04 3.20 3.13 3n99E1 HIS 170 HD2 -0.03 0.17 -0.04 -0.04 6.97 7.03 3n99E1 HIS 170 HE1 -0.01 -0.04 -0.08 -0.04 7.75 7.58 3n99E1 VAL 171 H -0.00 0.55 0.21 -0.55 8.24 8.45 3n99E1 VAL 171 HA -0.02 0.25 0.96 -0.75 4.13 4.57 3n99E1 VAL 171 HB -0.02 -0.10 -0.10 -0.04 2.12 1.86 3n99E1 VAL 171 HG13 -0.02 0.04 -0.21 -0.04 0.97 0.73 3n99E1 VAL 171 HG23 -0.03 0.01 -0.37 -0.04 0.95 0.52 3n99E1 PRO 172 HA 0.01 0.24 0.74 -0.51 4.44 4.91 3n99E1 PRO 172 HB2 0.01 -0.02 0.05 -0.04 2.28 2.28 3n99E1 PRO 172 HB3 0.01 -0.02 0.09 -0.04 2.02 2.05 3n99E1 PRO 172 HG2 -0.01 0.10 0.11 -0.04 2.03 2.19 3n99E1 PRO 172 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 3n99E1 PRO 172 HD2 -0.03 0.12 0.08 -0.04 3.68 3.81 3n99E1 PRO 172 HD3 -0.02 0.25 0.05 -0.04 3.65 3.89 3n99E1 VAL 173 H -0.00 0.68 0.35 -0.55 8.24 8.71 3n99E1 VAL 173 HA -0.00 0.22 0.69 -0.75 4.13 4.29 3n99E1 VAL 173 HB -0.01 -0.08 0.05 -0.04 2.12 2.04 3n99E1 VAL 173 HG13 -0.01 0.04 -0.48 -0.04 0.97 0.48 3n99E1 VAL 173 HG23 -0.01 -0.02 -0.35 -0.04 0.95 0.54 3n99E1 VAL 174 H -0.01 0.64 0.38 -0.55 8.24 8.70 3n99E1 VAL 174 HA -0.01 0.27 0.93 -0.75 4.13 4.57 3n99E1 VAL 174 HB -0.01 0.03 0.16 -0.04 2.12 2.26 3n99E1 VAL 174 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.92 3n99E1 VAL 174 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.88 3n99E1 ALA 175 H -0.01 0.18 0.10 -0.55 8.40 8.12 3n99E1 ALA 175 HA -0.02 0.16 0.61 -0.75 4.34 4.34 3n99E1 ALA 175 HB3 -0.02 0.03 -0.11 -0.04 1.41 1.27 3n99E1 LYS 176 H -0.03 0.33 0.12 -0.55 8.42 8.29 3n99E1 LYS 176 HA -0.04 0.12 0.89 -0.75 4.32 4.54 3n99E1 LYS 176 HB2 -0.03 0.02 0.14 -0.04 1.87 1.97 3n99E1 LYS 176 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.66 3n99E1 LYS 176 HG2 -0.02 0.02 -0.12 -0.04 1.46 1.29 3n99E1 LYS 176 HG3 -0.02 -0.05 -0.28 -0.04 1.46 1.07 3n99E1 LYS 176 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 3n99E1 LYS 176 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.57 3n99E1 LYS 176 HE2 -0.01 0.07 -0.21 -0.04 2.99 2.79 3n99E1 LYS 176 HE3 -0.01 -0.09 -0.12 -0.04 2.99 2.73 3n99E1 ILE 177 H -0.07 0.72 0.22 -0.55 8.25 8.58 3n99E1 ILE 177 HA -0.09 0.18 0.67 -0.75 4.18 4.18 3n99E1 ILE 177 HB -0.12 -0.01 0.15 -0.04 1.89 1.88 3n99E1 ILE 177 HG12 -0.07 0.03 -0.15 -0.04 1.49 1.26 3n99E1 ILE 177 HG13 -0.06 -0.04 -0.24 -0.04 1.21 0.82 3n99E1 ILE 177 HG23 -0.15 0.04 -0.17 -0.04 0.93 0.61 3n99E1 ILE 177 HD13 -0.08 -0.01 -0.14 -0.04 0.88 0.60 3n99E1 PRO 178 HA -0.10 0.05 0.56 -0.51 4.44 4.44 3n99E1 PRO 178 HB2 -0.66 -0.11 -0.03 -0.04 2.28 1.44 3n99E1 PRO 178 HB3 -0.08 0.03 0.11 -0.04 2.02 2.04 3n99E1 PRO 178 HG2 -0.25 0.06 0.08 -0.04 2.03 1.88 3n99E1 PRO 178 HG3 -0.07 0.09 0.09 -0.04 2.03 2.09 3n99E1 PRO 178 HD2 -0.19 0.08 0.21 -0.04 3.68 3.74 3n99E1 PRO 178 HD3 -0.10 0.36 0.34 -0.04 3.65 4.21 3n99E1 ALA 179 H -0.03 0.14 0.15 -0.55 8.40 8.11 3n99E1 ALA 179 HA -0.42 0.11 0.30 -0.75 4.34 3.57 3n99E1 ALA 179 HB3 0.26 0.03 0.10 -0.04 1.41 1.75 3n99E1 HIS 180 H -0.10 0.03 -0.29 -0.55 8.41 7.50 3n99E1 HIS 180 HA 0.02 0.13 0.11 -0.75 4.63 4.13 3n99E1 HIS 180 HB2 -0.01 0.03 0.10 -0.04 3.26 3.35 3n99E1 HIS 180 HB3 -0.01 -0.04 0.06 -0.04 3.20 3.16 3n99E1 HIS 180 HD2 -0.01 0.03 -0.29 -0.04 6.97 6.66 3n99E1 HIS 180 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 3n99E1 MET 181 H -0.32 0.43 -0.56 -0.55 8.47 7.47 3n99E1 MET 181 HA -0.02 0.14 0.68 -0.75 4.52 4.56 3n99E1 MET 181 HB2 -0.22 0.15 -0.02 -0.04 2.15 2.02 3n99E1 MET 181 HB3 -0.10 -0.11 0.00 -0.04 2.03 1.78 3n99E1 MET 181 HG2 -0.44 -0.08 -0.09 -0.04 2.63 1.97 3n99E1 MET 181 HG3 -0.13 0.04 -0.02 -0.04 2.56 2.41 3n99E1 MET 181 HE3 0.01 0.01 -0.18 -0.04 2.10 1.90 3n99E1 MET 182 H -0.07 0.56 -0.10 -0.55 8.47 8.31 3n99E1 MET 182 HA -0.11 0.21 0.99 -0.75 4.52 4.85 3n99E1 MET 182 HB2 0.14 0.07 0.07 -0.04 2.15 2.38 3n99E1 MET 182 HB3 -0.03 -0.05 -0.07 -0.04 2.03 1.84 3n99E1 MET 182 HG2 -0.29 0.09 -0.12 -0.04 2.63 2.27 3n99E1 MET 182 HG3 -0.28 -0.09 -0.14 -0.04 2.56 2.01 3n99E1 MET 182 HE3 -0.88 0.01 -0.39 -0.04 2.10 0.80 3n99E1 GLY 183 H -0.01 0.58 0.16 -0.55 8.43 8.61 3n99E1 GLY 183 HA2 0.07 0.15 0.80 -0.51 4.01 4.52 3n99E1 GLY 183 HA3 0.00 0.07 0.37 -0.51 4.01 3.94 3n99E1 SER 184 H -0.10 0.66 0.29 -0.55 8.46 8.75 3n99E1 SER 184 HA -0.05 -0.01 0.31 -0.75 4.49 3.99 3n99E1 SER 184 HB2 -0.71 0.10 0.05 -0.04 3.95 3.34 3n99E1 SER 184 HB3 -0.15 -0.07 0.13 -0.04 3.93 3.81 3n99E1 GLY 185 H 0.05 0.15 0.16 -0.55 8.43 8.25 3n99E1 GLY 185 HA2 0.07 -0.04 0.35 -0.51 4.01 3.88 3n99E1 GLY 185 HA3 0.17 0.18 0.86 -0.51 4.01 4.71 3n99E1 ILE 186 H 0.15 0.59 -0.06 -0.55 8.25 8.39 3n99E1 ILE 186 HA -0.11 0.00 0.35 -0.75 4.18 3.67 3n99E1 ILE 186 HB 0.07 -0.06 0.06 -0.04 1.89 1.91 3n99E1 ILE 186 HG12 0.27 -0.09 -0.06 -0.04 1.49 1.56 3n99E1 ILE 186 HG13 0.32 0.23 -0.04 -0.04 1.21 1.68 3n99E1 ILE 186 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.82 3n99E1 ILE 186 HD13 0.22 0.01 -0.07 -0.04 0.88 1.00 3n99E1 GLY 187 H -0.10 0.50 0.24 -0.55 8.43 8.52 3n99E1 GLY 187 HA2 -0.04 -0.00 0.29 -0.51 4.01 3.74 3n99E1 GLY 187 HA3 -0.02 0.10 0.55 -0.51 4.01 4.13 3n99E1 ALA 188 H -0.05 0.51 -0.17 -0.55 8.40 8.15 3n99E1 ALA 188 HA -0.01 0.03 0.42 -0.75 4.34 4.03 3n99E1 ALA 188 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.40 3n99E1 SER 189 H -0.01 0.11 0.16 -0.55 8.46 8.18 3n99E1 SER 189 HA -0.00 0.13 0.35 -0.75 4.49 4.20 3n99E1 SER 189 HB2 0.00 0.01 -0.13 -0.04 3.95 3.80 3n99E1 SER 189 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 3n99E1 SER 190 H -0.01 0.09 -0.22 -0.55 8.46 7.77 3n99E1 SER 190 HA 0.00 0.45 0.69 -0.75 4.49 4.88 3n99E1 SER 190 HB2 0.02 0.10 -0.19 -0.04 3.95 3.83 3n99E1 SER 190 HB3 0.01 -0.04 -0.01 -0.04 3.93 3.85 3n99E1 SER 191 H -0.05 0.74 0.05 -0.55 8.46 8.66 3n99E1 SER 191 HA -0.05 0.05 0.40 -0.75 4.49 4.13 3n99E1 SER 191 HB2 -0.05 -0.04 0.06 -0.04 3.95 3.88 3n99E1 SER 191 HB3 -0.10 -0.10 -0.13 -0.04 3.93 3.56 3n99E1 ALA 192 H -0.02 0.01 -0.46 -0.55 8.40 7.39 3n99E1 ALA 192 HA -0.01 0.18 0.71 -0.75 4.34 4.46 3n99E1 ALA 192 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 3n99E1 SER 193 H 0.00 0.39 -0.26 -0.55 8.46 8.05 3n99E1 SER 193 HA 0.02 0.54 0.79 -0.75 4.49 5.08 3n99E1 SER 193 HB2 0.02 -0.06 -0.00 -0.04 3.95 3.87 3n99E1 SER 193 HB3 0.01 -0.03 -0.27 -0.04 3.93 3.60 3n99E1 THR 194 H 0.03 0.34 -0.04 -0.55 8.28 8.06 3n99E1 THR 194 HA 0.08 -0.01 0.52 -0.75 4.39 4.23 3n99E1 THR 194 HB 0.04 0.02 -0.28 -0.04 4.32 4.06 3n99E1 THR 194 HG23 0.02 0.03 -0.15 -0.04 1.22 1.08 3n99E1 ASP 195 H 0.16 -0.12 0.19 -0.55 8.40 8.09 3n99E1 ASP 195 HA 0.15 0.28 0.97 -0.75 4.63 5.28 3n99E1 ASP 195 HB2 0.08 -0.05 -0.04 -0.04 2.71 2.66 3n99E1 ASP 195 HB3 0.12 0.18 0.07 -0.04 2.70 3.03 3n99E1 TYR 196 H 0.30 0.59 0.35 -0.55 8.29 8.98 3n99E1 TYR 196 HA 0.07 0.16 0.35 -0.75 4.56 4.39 3n99E1 TYR 196 HB2 0.04 0.15 0.07 -0.04 3.06 3.29 3n99E1 TYR 196 HB3 0.05 0.02 -0.07 -0.04 2.98 2.94 3n99E1 TYR 196 HD2 0.05 0.07 -0.14 -0.04 7.15 7.09 3n99E1 TYR 196 HE2 0.19 0.02 -0.17 -0.04 6.85 6.84 3n99E1 ASP 197 H 0.08 0.42 0.01 -0.55 8.40 8.36 3n99E1 ASP 197 HA -0.11 0.21 0.16 -0.75 4.63 4.14 3n99E1 ASP 197 HB2 -0.01 -0.06 0.07 -0.04 2.71 2.66 3n99E1 ASP 197 HB3 -0.02 0.02 -0.38 -0.04 2.70 2.29 3n99E1 ILE 198 H -0.15 0.71 0.11 -0.55 8.25 8.37 3n99E1 ILE 198 HA -0.14 0.19 0.72 -0.75 4.18 4.20 3n99E1 ILE 198 HB -0.07 -0.01 0.17 -0.04 1.89 1.93 3n99E1 ILE 198 HG12 -0.15 0.01 -0.11 -0.04 1.49 1.20 3n99E1 ILE 198 HG13 -0.17 0.03 -0.07 -0.04 1.21 0.96 3n99E1 ILE 198 HG23 -0.04 -0.04 -0.15 -0.04 0.93 0.66 3n99E1 ILE 198 HD13 -0.07 -0.02 -0.12 -0.04 0.88 0.63 3n99E1 MET 199 H -0.04 0.74 0.05 -0.55 8.47 8.66 3n99E1 MET 199 HA 0.01 0.23 0.20 -0.75 4.52 4.21 3n99E1 MET 199 HB2 0.03 -0.12 -0.03 -0.04 2.15 1.99 3n99E1 MET 199 HB3 -0.00 0.00 -0.45 -0.04 2.03 1.54 3n99E1 MET 199 HG2 -0.00 0.03 -0.49 -0.04 2.63 2.14 3n99E1 MET 199 HG3 0.02 0.02 -0.09 -0.04 2.56 2.46 3n99E1 MET 199 HE3 0.04 -0.05 0.07 -0.04 2.10 2.11 3n99E1 ALA 200 H 0.05 0.36 -0.40 -0.55 8.40 7.86 3n99E1 ALA 200 HA 0.04 0.09 0.76 -0.75 4.34 4.48 3n99E1 ALA 200 HB3 0.05 0.02 -0.07 -0.04 1.41 1.37 3n99E1 SER 201 H 0.05 0.15 0.15 -0.55 8.46 8.26 3n99E1 SER 201 HA 0.14 0.17 0.45 -0.75 4.49 4.50 3n99E1 SER 201 HB2 0.04 -0.03 -0.08 -0.04 3.95 3.83 3n99E1 SER 201 HB3 0.07 0.02 0.11 -0.04 3.93 4.08 3n99E1 ASN 202 H -0.02 0.11 -0.11 -0.55 8.53 7.97 3n99E1 ASN 202 HA -0.35 0.23 0.78 -0.75 4.76 4.67 3n99E1 ASN 202 HB2 -0.08 -0.06 0.02 -0.04 2.88 2.73 3n99E1 ASN 202 HB3 -0.14 -0.02 0.06 -0.04 2.79 2.64 3n99E1 ASN 202 HD21 -0.00 0.05 -0.10 -0.04 7.03 6.94 3n99E1 ASN 202 HD22 -0.02 -0.04 -0.09 -0.04 7.74 7.55 3n99E1 PRO 203 HA -0.28 0.11 0.36 -0.51 4.44 4.12 3n99E1 PRO 203 HB2 -0.18 0.23 -0.51 -0.04 2.28 1.78 3n99E1 PRO 203 HB3 -0.27 -0.06 -0.24 -0.04 2.02 1.42 3n99E1 PRO 203 HG2 -0.26 0.18 0.01 -0.04 2.03 1.92 3n99E1 PRO 203 HG3 -0.39 -0.03 0.02 -0.04 2.03 1.59 3n99E1 PRO 203 HD2 -0.43 0.11 0.23 -0.04 3.68 3.55 3n99E1 PRO 203 HD3 -1.60 0.14 0.11 -0.04 3.65 2.26 3n99E1 GLU 204 H -0.17 0.10 -0.21 -0.55 8.60 7.77 3n99E1 GLU 204 HA -0.07 0.18 0.40 -0.75 4.29 4.04 3n99E1 GLU 204 HB2 -0.07 -0.04 -0.00 -0.04 2.09 1.93 3n99E1 GLU 204 HB3 -0.05 0.02 0.04 -0.04 1.99 1.96 3n99E1 GLU 204 HG2 -0.06 0.00 0.00 -0.04 2.34 2.25 3n99E1 GLU 204 HG3 -0.07 0.14 -0.01 -0.04 2.34 2.36 3n99E1 ASP 205 H -0.09 0.22 -0.47 -0.55 8.40 7.51 3n99E1 ASP 205 HA -0.02 0.08 0.54 -0.75 4.63 4.48 3n99E1 ASP 205 HB2 -0.02 0.11 0.06 -0.04 2.71 2.81 3n99E1 ASP 205 HB3 0.00 0.03 0.11 -0.04 2.70 2.81 3n99E1 LEU 206 H -0.06 0.52 -0.45 -0.55 8.37 7.84 3n99E1 LEU 206 HA -0.04 0.16 0.80 -0.75 4.35 4.51 3n99E1 LEU 206 HB2 -0.04 0.11 0.05 -0.04 1.64 1.72 3n99E1 LEU 206 HB3 -0.03 -0.03 0.10 -0.04 1.64 1.64 3n99E1 LEU 206 HG -0.02 -0.05 -0.13 -0.04 1.64 1.41 3n99E1 LEU 206 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 3n99E1 LEU 206 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.73 3n99E1 GLY 207 H -0.03 0.39 -0.27 -0.55 8.43 7.97 3n99E1 GLY 207 HA2 -0.03 0.01 0.32 -0.51 4.01 3.81 3n99E1 GLY 207 HA3 -0.02 0.05 0.50 -0.51 4.01 4.03 3n99E1 VAL 208 H -0.05 0.29 -0.17 -0.55 8.24 7.76 3n99E1 VAL 208 HA -0.03 0.17 0.73 -0.75 4.13 4.25 3n99E1 VAL 208 HB -0.02 -0.07 0.16 -0.04 2.12 2.14 3n99E1 VAL 208 HG13 -0.02 0.07 -0.15 -0.04 0.97 0.83 3n99E1 VAL 208 HG23 -0.03 -0.03 -0.17 -0.04 0.95 0.68 3n99E1 ALA 209 H -0.03 0.19 0.15 -0.55 8.40 8.16 3n99E1 ALA 209 HA -0.06 0.09 0.49 -0.75 4.34 4.11 3n99E1 ALA 209 HB3 -0.03 0.01 0.07 -0.04 1.41 1.43 3n99E1 ASP 210 H -0.03 0.22 0.03 -0.55 8.40 8.08 3n99E1 ASP 210 HA -0.03 0.09 0.54 -0.75 4.63 4.47 3n99E1 ASP 210 HB2 -0.01 0.06 -0.24 -0.04 2.71 2.48 3n99E1 ASP 210 HB3 0.01 0.02 -0.07 -0.04 2.70 2.62 3n99E1 LEU 211 H 0.16 0.23 0.14 -0.55 8.37 8.35 3n99E1 LEU 211 HA 0.05 0.17 0.53 -0.75 4.35 4.35 3n99E1 LEU 211 HB2 0.13 0.07 -0.11 -0.04 1.64 1.69 3n99E1 LEU 211 HB3 0.33 -0.08 0.06 -0.04 1.64 1.92 3n99E1 LEU 211 HG 0.04 0.03 -0.14 -0.04 1.64 1.53 3n99E1 LEU 211 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 3n99E1 LEU 211 HD23 0.07 0.01 -0.08 -0.04 0.89 0.84 3n99E1 LYS 212 H 0.03 0.22 0.08 -0.55 8.42 8.21 3n99E1 LYS 212 HA 0.07 -0.00 1.00 -0.75 4.32 4.64 3n99E1 LYS 212 HB2 0.02 -0.05 -0.07 -0.04 1.87 1.72 3n99E1 LYS 212 HB3 0.04 0.25 -0.24 -0.04 1.79 1.79 3n99E1 LYS 212 HG2 0.05 -0.05 -0.28 -0.04 1.46 1.14 3n99E1 LYS 212 HG3 0.03 -0.13 -0.20 -0.04 1.46 1.12 3n99E1 LYS 212 HD2 0.00 -0.05 -0.07 -0.04 1.69 1.54 3n99E1 LYS 212 HD3 0.02 0.29 -0.05 -0.04 1.68 1.89 3n99E1 LYS 212 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 3n99E1 LYS 212 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 3n99E1 LEU 213 H 0.06 0.56 0.11 -0.55 8.37 8.55 3n99E1 LEU 213 HA -0.01 0.06 0.40 -0.75 4.35 4.05 3n99E1 LEU 213 HB2 0.03 -0.04 0.08 -0.04 1.64 1.67 3n99E1 LEU 213 HB3 0.00 0.05 -0.12 -0.04 1.64 1.53 3n99E1 LEU 213 HG 0.07 0.01 -0.32 -0.04 1.64 1.36 3n99E1 LEU 213 HD13 -0.01 0.02 -0.26 -0.04 0.93 0.64 3n99E1 LEU 213 HD23 -0.02 0.01 -0.43 -0.04 0.89 0.42 3n99E1 GLY 214 H -0.02 0.83 0.33 -0.55 8.43 9.04 3n99E1 GLY 214 HA2 -0.01 0.13 0.45 -0.51 4.01 4.07 3n99E1 GLY 214 HA3 -0.02 -0.03 0.79 -0.51 4.01 4.23 3n99E1 ASP 215 H -0.01 0.51 -0.02 -0.55 8.40 8.33 3n99E1 ASP 215 HA -0.01 0.18 0.64 -0.75 4.63 4.70 3n99E1 ASP 215 HB2 -0.00 0.07 0.21 -0.04 2.71 2.94 3n99E1 ASP 215 HB3 -0.00 0.05 0.04 -0.04 2.70 2.74 3n99E1 ILE 216 H 0.00 0.52 0.38 -0.55 8.25 8.60 3n99E1 ILE 216 HA 0.00 0.32 1.05 -0.75 4.18 4.79 3n99E1 ILE 216 HB 0.01 -0.02 0.23 -0.04 1.89 2.07 3n99E1 ILE 216 HG12 0.03 0.02 -0.03 -0.04 1.49 1.47 3n99E1 ILE 216 HG13 0.02 -0.06 -0.12 -0.04 1.21 1.02 3n99E1 ILE 216 HG23 0.01 0.00 -0.02 -0.04 0.93 0.88 3n99E1 ILE 216 HD13 0.06 -0.02 -0.12 -0.04 0.88 0.75 3n99E1 VAL 217 H -0.01 0.69 0.39 -0.55 8.24 8.76 3n99E1 VAL 217 HA -0.02 0.04 1.06 -0.75 4.13 4.46 3n99E1 VAL 217 HB -0.04 0.11 0.01 -0.04 2.12 2.16 3n99E1 VAL 217 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.63 3n99E1 VAL 217 HG23 -0.05 0.00 -0.29 -0.04 0.95 0.58 3n99E1 ALA 218 H -0.03 0.60 0.39 -0.55 8.40 8.81 3n99E1 ALA 218 HA -0.02 0.32 1.07 -0.75 4.34 4.97 3n99E1 ALA 218 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.40 3n99E1 ILE 219 H -0.01 0.76 0.29 -0.55 8.25 8.74 3n99E1 ILE 219 HA -0.09 0.24 0.93 -0.75 4.18 4.51 3n99E1 ILE 219 HB 0.03 -0.09 0.06 -0.04 1.89 1.85 3n99E1 ILE 219 HG12 -0.13 0.06 -0.23 -0.04 1.49 1.15 3n99E1 ILE 219 HG13 -0.05 -0.06 -0.52 -0.04 1.21 0.54 3n99E1 ILE 219 HG23 -0.17 0.02 -0.23 -0.04 0.93 0.50 3n99E1 ILE 219 HD13 -0.07 -0.01 -0.25 -0.04 0.88 0.51 3n99E1 GLN 220 H -0.08 0.66 0.13 -0.55 8.47 8.63 3n99E1 GLN 220 HA -0.03 0.09 0.70 -0.75 4.36 4.37 3n99E1 GLN 220 HB2 -0.04 -0.08 0.08 -0.04 2.15 2.06 3n99E1 GLN 220 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.00 3n99E1 GLN 220 HG2 -0.03 0.05 -0.04 -0.04 2.40 2.34 3n99E1 GLN 220 HG3 -0.04 -0.02 -0.20 -0.04 2.39 2.09 3n99E1 GLN 220 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.89 3n99E1 GLN 220 HE22 -0.02 0.03 -0.04 -0.04 7.69 7.62 3n99E1 ASP 221 H -0.02 0.56 0.36 -0.55 8.40 8.75 3n99E1 ASP 221 HA -0.10 0.15 0.48 -0.75 4.63 4.41 3n99E1 ASP 221 HB2 0.10 0.10 -0.09 -0.04 2.71 2.78 3n99E1 ASP 221 HB3 -0.35 -0.09 0.03 -0.04 2.70 2.25 3n99E1 HIS 222 H 0.09 0.23 -0.43 -0.55 8.41 7.76 3n99E1 HIS 222 HA -0.00 0.34 0.86 -0.75 4.63 5.08 3n99E1 HIS 222 HB2 0.08 -0.01 -0.21 -0.04 3.26 3.09 3n99E1 HIS 222 HB3 0.11 -0.07 -0.29 -0.04 3.20 2.90 3n99E1 HIS 222 HD2 0.17 0.15 -0.20 -0.04 6.97 7.05 3n99E1 HIS 222 HE1 0.27 0.03 -0.07 -0.04 7.75 7.94 3n99E1 ASP 223 H -0.03 0.73 0.17 -0.55 8.40 8.73 3n99E1 ASP 223 HA -0.01 0.15 0.85 -0.75 4.63 4.87 3n99E1 ASP 223 HB2 -0.03 0.04 0.01 -0.04 2.71 2.69 3n99E1 ASP 223 HB3 -0.04 0.04 0.07 -0.04 2.70 2.73 3n99E1 ASN 224 H -0.04 0.20 0.02 -0.55 8.53 8.16 3n99E1 ASN 224 HA -0.09 0.28 0.78 -0.75 4.76 4.97 3n99E1 ASN 224 HB2 -0.01 0.05 -0.04 -0.04 2.88 2.84 3n99E1 ASN 224 HB3 -0.06 0.06 0.07 -0.04 2.79 2.83 3n99E1 ASN 224 HD21 0.33 0.02 -0.25 -0.04 7.03 7.09 3n99E1 ASN 224 HD22 0.13 0.08 -0.30 -0.04 7.74 7.62 3n99E1 SER 225 H -0.12 0.08 -0.14 -0.55 8.46 7.73 3n99E1 SER 225 HA -0.31 0.12 0.23 -0.75 4.49 3.78 3n99E1 SER 225 HB2 -0.16 -0.06 0.03 -0.04 3.95 3.72 3n99E1 SER 225 HB3 -0.74 0.06 -0.06 -0.04 3.93 3.15 3n99E1 TYR 226 H -0.10 0.02 -0.17 -0.55 8.29 7.49 3n99E1 TYR 226 HA -0.03 0.18 0.78 -0.75 4.56 4.74 3n99E1 TYR 226 HB2 -0.03 -0.11 0.14 -0.04 3.06 3.02 3n99E1 TYR 226 HB3 -0.03 0.06 0.08 -0.04 2.98 3.06 3n99E1 TYR 226 HD2 -0.02 -0.02 -0.02 -0.04 7.15 7.05 3n99E1 TYR 226 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.75 3n99E1 GLY 227 H 0.11 0.04 0.08 -0.55 8.43 8.11 3n99E1 GLY 227 HA2 -0.01 0.18 0.27 -0.51 4.01 3.94 3n99E1 GLY 227 HA3 -0.01 0.06 0.24 -0.51 4.01 3.79 3n99E1 VAL 228 H -0.10 0.47 -0.00 -0.55 8.24 8.06 3n99E1 VAL 228 HA -0.25 0.07 0.50 -0.75 4.13 3.70 3n99E1 VAL 228 HB -0.22 -0.05 0.13 -0.04 2.12 1.94 3n99E1 VAL 228 HG13 -0.96 0.00 -0.31 -0.04 0.97 -0.33 3n99E1 VAL 228 HG23 -0.14 0.01 -0.25 -0.04 0.95 0.53 3n99E1 GLY 229 H -0.27 0.20 0.08 -0.55 8.43 7.90 3n99E1 GLY 229 HA2 -0.37 0.03 0.14 -0.51 4.01 3.30 3n99E1 GLY 229 HA3 -0.27 0.03 0.07 -0.51 4.01 3.33 3n99E1 LYS 230 H -0.17 0.32 -0.02 -0.55 8.42 8.00 3n99E1 LYS 230 HA -0.08 0.07 0.62 -0.75 4.32 4.17 3n99E1 LYS 230 HB2 -0.04 -0.01 0.03 -0.04 1.87 1.81 3n99E1 LYS 230 HB3 -0.06 0.01 0.16 -0.04 1.79 1.85 3n99E1 LYS 230 HG2 -0.01 -0.07 -0.08 -0.04 1.46 1.27 3n99E1 LYS 230 HG3 -0.03 0.02 -0.46 -0.04 1.46 0.95 3n99E1 LYS 230 HD2 0.03 0.07 0.04 -0.04 1.69 1.79 3n99E1 LYS 230 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 3n99E1 LYS 230 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 3n99E1 LYS 230 HE3 0.02 0.05 0.00 -0.04 2.99 3.03 3n99E1 TYR 231 H 0.06 0.17 0.22 -0.55 8.29 8.19 3n99E1 TYR 231 HA 0.13 0.31 0.83 -0.75 4.56 5.07 3n99E1 TYR 231 HB2 0.10 0.05 0.15 -0.04 3.06 3.31 3n99E1 TYR 231 HB3 0.03 -0.05 0.18 -0.04 2.98 3.10 3n99E1 TYR 231 HD2 0.11 0.01 -0.06 -0.04 7.15 7.18 3n99E1 TYR 231 HE2 0.05 -0.04 -0.01 -0.04 6.85 6.81 3n99E1 ARG 232 H -0.47 0.71 0.15 -0.55 8.46 8.29 3n99E1 ARG 232 HA -0.30 0.05 0.49 -0.75 4.34 3.83 3n99E1 ARG 232 HB2 -0.09 0.10 -0.16 -0.04 1.90 1.71 3n99E1 ARG 232 HB3 -0.12 -0.08 -0.09 -0.04 1.80 1.47 3n99E1 ARG 232 HG2 -0.10 0.05 -0.35 -0.04 1.67 1.23 3n99E1 ARG 232 HG3 -0.07 0.00 -0.01 -0.04 1.67 1.56 3n99E1 ARG 232 HD2 -0.03 0.02 -0.06 -0.04 3.22 3.11 3n99E1 ARG 232 HD3 -0.03 0.00 -0.06 -0.04 3.22 3.09 3n99E1 LYS 233 H -0.28 0.15 0.10 -0.55 8.42 7.83 3n99E1 LYS 233 HA -0.20 -0.00 0.49 -0.75 4.32 3.85 3n99E1 LYS 233 HB2 0.03 0.02 0.16 -0.04 1.87 2.03 3n99E1 LYS 233 HB3 -0.03 0.01 0.19 -0.04 1.79 1.93 3n99E1 LYS 233 HG2 0.03 0.02 0.03 -0.04 1.46 1.50 3n99E1 LYS 233 HG3 -0.00 0.03 -0.09 -0.04 1.46 1.36 3n99E1 LYS 233 HD2 0.04 -0.04 0.09 -0.04 1.69 1.74 3n99E1 LYS 233 HD3 0.14 -0.00 0.06 -0.04 1.68 1.83 3n99E1 LYS 233 HE2 0.07 0.01 0.02 -0.04 2.99 3.04 3n99E1 LYS 233 HE3 0.03 0.01 0.01 -0.04 2.99 3.01 3n99E1 GLY 234 H -0.07 0.12 0.32 -0.55 8.43 8.25 3n99E1 GLY 234 HA2 -0.03 0.01 0.42 -0.51 4.01 3.90 3n99E1 GLY 234 HA3 -0.04 0.13 0.66 -0.51 4.01 4.25 3n99E1 ALA 235 H -0.10 0.53 -0.13 -0.55 8.40 8.15 3n99E1 ALA 235 HA -0.03 0.15 0.82 -0.75 4.34 4.52 3n99E1 ALA 235 HB3 -0.04 -0.02 -0.19 -0.04 1.41 1.12 3n99E1 VAL 236 H -0.02 0.88 0.41 -0.55 8.24 8.96 3n99E1 VAL 236 HA -0.00 0.09 0.65 -0.75 4.13 4.11 3n99E1 VAL 236 HB -0.02 -0.02 -0.04 -0.04 2.12 2.00 3n99E1 VAL 236 HG13 -0.03 0.02 -0.25 -0.04 0.97 0.68 3n99E1 VAL 236 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 3n99E1 SER 237 H 0.02 0.48 0.35 -0.55 8.46 8.76 3n99E1 SER 237 HA 0.01 0.27 1.01 -0.75 4.49 5.03 3n99E1 SER 237 HB2 0.09 -0.07 0.06 -0.04 3.95 4.00 3n99E1 SER 237 HB3 0.07 0.05 0.06 -0.04 3.93 4.06 3n99E1 ILE 238 H 0.02 0.75 0.41 -0.55 8.25 8.88 3n99E1 ILE 238 HA 0.00 0.31 1.11 -0.75 4.18 4.85 3n99E1 ILE 238 HB 0.03 -0.10 0.10 -0.04 1.89 1.88 3n99E1 ILE 238 HG12 0.00 -0.08 -0.31 -0.04 1.49 1.07 3n99E1 ILE 238 HG13 0.01 0.01 -0.16 -0.04 1.21 1.03 3n99E1 ILE 238 HG23 0.01 0.03 -0.08 -0.04 0.93 0.85 3n99E1 ILE 238 HD13 -0.01 0.03 -0.19 -0.04 0.88 0.67 3n99E1 GLY 239 H 0.00 0.72 0.38 -0.55 8.43 8.98 3n99E1 GLY 239 HA2 0.02 0.13 0.94 -0.51 4.01 4.59 3n99E1 GLY 239 HA3 0.02 -0.04 0.14 -0.51 4.01 3.62 3n99E1 VAL 240 H 0.01 0.57 0.33 -0.55 8.24 8.60 3n99E1 VAL 240 HA -0.00 0.35 1.00 -0.75 4.13 4.72 3n99E1 VAL 240 HB 0.01 -0.03 0.15 -0.04 2.12 2.21 3n99E1 VAL 240 HG13 0.00 0.05 -0.09 -0.04 0.97 0.90 3n99E1 VAL 240 HG23 0.02 0.00 -0.12 -0.04 0.95 0.81 3n99E1 VAL 241 H -0.03 0.57 0.26 -0.55 8.24 8.49 3n99E1 VAL 241 HA -0.09 0.35 0.79 -0.75 4.13 4.42 3n99E1 VAL 241 HB -0.03 -0.09 0.32 -0.04 2.12 2.28 3n99E1 VAL 241 HG13 -0.09 -0.03 -0.18 -0.04 0.97 0.63 3n99E1 VAL 241 HG23 -0.05 0.03 -0.03 -0.04 0.95 0.86 3n99E1 VAL 242 H -0.16 0.48 0.34 -0.55 8.24 8.36 3n99E1 VAL 242 HA -0.01 0.18 0.91 -0.75 4.13 4.46 3n99E1 VAL 242 HB 0.04 -0.09 0.01 -0.04 2.12 2.04 3n99E1 VAL 242 HG13 0.01 0.12 -0.08 -0.04 0.97 0.97 3n99E1 VAL 242 HG23 -0.02 0.06 -0.19 -0.04 0.95 0.76 3n99E1 HIS 243 H -0.28 0.13 0.26 -0.55 8.41 7.97 3n99E1 HIS 243 HA -0.06 0.22 0.52 -0.75 4.63 4.55 3n99E1 HIS 243 HB2 -0.09 0.15 -0.17 -0.04 3.26 3.12 3n99E1 HIS 243 HB3 -0.10 0.04 -0.26 -0.04 3.20 2.83 3n99E1 HIS 243 HD2 -0.47 -0.00 -0.13 -0.04 6.97 6.32 3n99E1 HIS 243 HE1 -0.27 0.17 -0.09 -0.04 7.75 7.51 3n99E1 SER 244 H 0.11 0.50 0.08 -0.55 8.46 8.60 3n99E1 SER 244 HA -0.04 0.00 0.25 -0.75 4.49 3.95 3n99E1 SER 244 HB2 0.11 0.14 0.12 -0.04 3.95 4.28 3n99E1 SER 244 HB3 -0.02 0.04 0.04 -0.04 3.93 3.96 3n99E1 ALA 245 H -0.21 0.72 0.30 -0.55 8.40 8.66 3n99E1 ALA 245 HA -0.20 0.00 0.47 -0.75 4.34 3.86 3n99E1 ALA 245 HB3 -0.34 0.01 0.15 -0.04 1.41 1.18 3n99E1 CYS 246 H -0.04 0.30 0.16 -0.55 8.50 8.37 3n99E1 CYS 246 HA -0.05 0.08 0.86 -0.75 4.58 4.71 3n99E1 CYS 246 HB2 -0.03 0.08 -0.29 -0.04 2.97 2.68 3n99E1 CYS 246 HB3 -0.11 -0.10 0.03 -0.04 2.97 2.75 3n99E1 VAL 247 H 0.04 0.09 0.12 -0.55 8.24 7.94 3n99E1 VAL 247 HA 0.05 0.22 0.77 -0.75 4.13 4.43 3n99E1 VAL 247 HB 0.05 -0.09 0.01 -0.04 2.12 2.05 3n99E1 VAL 247 HG13 0.06 0.03 -0.13 -0.04 0.97 0.88 3n99E1 VAL 247 HG23 0.05 0.04 -0.29 -0.04 0.95 0.72 3n99E1 SER 248 H 0.06 -0.05 -0.05 -0.55 8.46 7.88 3n99E1 SER 248 HA 0.07 0.15 0.52 -0.75 4.49 4.48 3n99E1 SER 248 HB2 0.04 -0.07 -0.04 -0.04 3.95 3.85 3n99E1 SER 248 HB3 0.10 0.04 0.03 -0.04 3.93 4.06 3n99E1 ALA 249 H 0.10 0.16 0.08 -0.55 8.40 8.19 3n99E1 ALA 249 HA 0.08 0.04 0.36 -0.75 4.34 4.06 3n99E1 ALA 249 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 3n99E1 GLY 250 H 0.06 0.18 0.18 -0.55 8.43 8.31 3n99E1 GLY 250 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 3n99E1 GLY 250 HA3 -0.01 0.10 0.56 -0.51 4.01 4.15 3n99E1 HIS 251 H 0.16 0.42 -0.22 -0.55 8.41 8.22 3n99E1 HIS 251 HA 0.07 0.09 0.70 -0.75 4.63 4.73 3n99E1 HIS 251 HB2 0.07 0.05 -0.12 -0.04 3.26 3.23 3n99E1 HIS 251 HB3 -0.03 -0.04 -0.01 -0.04 3.20 3.07 3n99E1 HIS 251 HD2 0.10 0.22 -0.28 -0.04 6.97 6.96 3n99E1 HIS 251 HE1 0.13 -0.01 -0.05 -0.04 7.75 7.77 3n99E1 GLY 252 H 0.06 0.31 0.10 -0.55 8.43 8.35 3n99E1 GLY 252 HA2 -0.04 -0.17 0.40 -0.51 4.01 3.69 3n99E1 GLY 252 HA3 -0.01 0.40 0.47 -0.51 4.01 4.36 3n99E1 PRO 253 HA -0.35 0.23 0.15 -0.51 4.44 3.96 3n99E1 PRO 253 HB2 -0.17 -0.04 0.05 -0.04 2.28 2.08 3n99E1 PRO 253 HB3 -0.23 0.10 0.07 -0.04 2.02 1.93 3n99E1 PRO 253 HG2 -0.27 -0.01 0.02 -0.04 2.03 1.72 3n99E1 PRO 253 HG3 -0.43 -0.03 -0.05 -0.04 2.03 1.48 3n99E1 PRO 253 HD2 -0.06 0.22 0.26 -0.04 3.68 4.05 3n99E1 PRO 253 HD3 -0.17 0.05 0.26 -0.04 3.65 3.75 3n99E1 GLY 254 H -1.29 0.11 0.19 -0.55 8.43 6.89 3n99E1 GLY 254 HA2 -0.24 0.18 0.41 -0.51 4.01 3.85 3n99E1 GLY 254 HA3 -0.56 -0.03 0.28 -0.51 4.01 3.19 3n99E1 VAL 255 H -0.08 0.69 0.37 -0.55 8.24 8.68 3n99E1 VAL 255 HA -0.07 0.33 0.92 -0.75 4.13 4.57 3n99E1 VAL 255 HB -0.18 0.04 0.03 -0.04 2.12 1.96 3n99E1 VAL 255 HG13 -0.03 -0.02 -0.37 -0.04 0.97 0.51 3n99E1 VAL 255 HG23 -0.14 0.00 -0.32 -0.04 0.95 0.45 3n99E1 VAL 256 H 0.01 0.63 0.33 -0.55 8.24 8.66 3n99E1 VAL 256 HA 0.09 0.17 1.02 -0.75 4.13 4.65 3n99E1 VAL 256 HB 0.03 -0.02 0.22 -0.04 2.12 2.31 3n99E1 VAL 256 HG13 0.03 0.05 -0.13 -0.04 0.97 0.88 3n99E1 VAL 256 HG23 0.06 -0.05 -0.01 -0.04 0.95 0.92 3n99E1 VAL 257 H 0.08 0.23 0.15 -0.55 8.24 8.14 3n99E1 VAL 257 HA 0.06 0.05 0.58 -0.75 4.13 4.06 3n99E1 VAL 257 HB 0.03 0.07 0.09 -0.04 2.12 2.28 3n99E1 VAL 257 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 3n99E1 VAL 257 HG23 0.18 -0.02 -0.09 -0.04 0.95 0.98 3n99E1 ILE 258 H 0.02 0.63 0.50 -0.55 8.25 8.85 3n99E1 ILE 258 HA -0.02 0.40 0.96 -0.75 4.18 4.78 3n99E1 ILE 258 HB 0.03 -0.06 0.12 -0.04 1.89 1.94 3n99E1 ILE 258 HG12 0.03 -0.05 -0.17 -0.04 1.49 1.27 3n99E1 ILE 258 HG13 0.05 0.00 -0.17 -0.04 1.21 1.06 3n99E1 ILE 258 HG23 0.02 0.02 -0.15 -0.04 0.93 0.78 3n99E1 ILE 258 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.80 3n99E1 MET 259 H 0.01 0.35 0.32 -0.55 8.47 8.60 3n99E1 MET 259 HA -0.03 0.38 0.94 -0.75 4.52 5.06 3n99E1 MET 259 HB2 0.08 0.05 -0.22 -0.04 2.15 2.01 3n99E1 MET 259 HB3 0.03 -0.12 0.00 -0.04 2.03 1.90 3n99E1 MET 259 HG2 -0.00 -0.04 -0.24 -0.04 2.63 2.31 3n99E1 MET 259 HG3 0.01 0.11 -0.05 -0.04 2.56 2.59 3n99E1 MET 259 HE3 0.22 0.00 -0.13 -0.04 2.10 2.15 3n99E1 THR 260 H -0.04 0.72 0.35 -0.55 8.28 8.76 3n99E1 THR 260 HA -0.01 0.28 0.96 -0.75 4.39 4.86 3n99E1 THR 260 HB -0.02 0.07 -0.11 -0.04 4.32 4.21 3n99E1 THR 260 HG23 -0.09 -0.01 -0.30 -0.04 1.22 0.78 3n99E1 GLY 261 H -0.02 0.66 0.46 -0.55 8.43 8.98 3n99E1 GLY 261 HA2 -0.02 0.05 0.50 -0.51 4.01 4.02 3n99E1 GLY 261 HA3 -0.02 0.10 0.63 -0.51 4.01 4.20 3n99E1 ASP 262 H -0.02 0.18 0.23 -0.55 8.40 8.24 3n99E1 ASP 262 HA -0.02 0.26 0.89 -0.75 4.63 5.00 3n99E1 ASP 262 HB2 -0.01 0.05 0.12 -0.04 2.71 2.82 3n99E1 ASP 262 HB3 -0.01 -0.04 0.14 -0.04 2.70 2.74 3n99E1 GLU 263 H -0.03 0.73 0.38 -0.55 8.60 9.14 3n99E1 GLU 263 HA -0.04 0.23 0.52 -0.75 4.29 4.24 3n99E1 GLU 263 HB2 -0.03 0.03 0.12 -0.04 2.09 2.18 3n99E1 GLU 263 HB3 -0.03 0.02 0.12 -0.04 1.99 2.06 3n99E1 GLU 263 HG2 -0.02 -0.05 0.17 -0.04 2.34 2.39 3n99E1 GLU 263 HG3 -0.02 0.03 -0.28 -0.04 2.34 2.04 3n99E1 SER 264 H -0.02 0.00 -0.22 -0.55 8.46 7.67 3n99E1 SER 264 HA -0.02 0.14 0.59 -0.75 4.49 4.44 3n99E1 SER 264 HB2 -0.01 0.04 0.07 -0.04 3.95 4.02 3n99E1 SER 264 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.92 3n99E1 LYS 265 H -0.03 0.24 -0.28 -0.55 8.42 7.79 3n99E1 LYS 265 HA -0.03 0.29 1.08 -0.75 4.32 4.90 3n99E1 LYS 265 HB2 -0.03 -0.01 0.05 -0.04 1.87 1.84 3n99E1 LYS 265 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.73 3n99E1 LYS 265 HG2 0.00 -0.11 -0.19 -0.04 1.46 1.12 3n99E1 LYS 265 HG3 0.02 -0.07 -0.04 -0.04 1.46 1.33 3n99E1 LYS 265 HD2 0.10 -0.01 0.05 -0.04 1.69 1.79 3n99E1 LYS 265 HD3 0.03 0.18 0.06 -0.04 1.68 1.91 3n99E1 LYS 265 HE2 0.06 -0.06 0.00 -0.04 2.99 2.95 3n99E1 LYS 265 HE3 0.05 0.05 0.01 -0.04 2.99 3.05 3n99E1 ILE 266 H -0.05 0.47 0.14 -0.55 8.25 8.26 3n99E1 ILE 266 HA -0.10 0.22 0.92 -0.75 4.18 4.46 3n99E1 ILE 266 HB -0.04 -0.03 -0.07 -0.04 1.89 1.70 3n99E1 ILE 266 HG12 -0.05 0.04 -0.19 -0.04 1.49 1.25 3n99E1 ILE 266 HG13 -0.04 -0.08 -0.18 -0.04 1.21 0.86 3n99E1 ILE 266 HG23 -0.04 -0.00 -0.26 -0.04 0.93 0.59 3n99E1 ILE 266 HD13 -0.02 0.01 -0.31 -0.04 0.88 0.51 3n99E1 LEU 267 H -0.15 0.88 0.20 -0.55 8.37 8.75 3n99E1 LEU 267 HA -0.10 0.20 0.87 -0.75 4.35 4.56 3n99E1 LEU 267 HB2 -0.49 -0.04 0.03 -0.04 1.64 1.09 3n99E1 LEU 267 HB3 -0.19 -0.00 -0.07 -0.04 1.64 1.33 3n99E1 LEU 267 HG -0.27 -0.01 -0.39 -0.04 1.64 0.93 3n99E1 LEU 267 HD13 -0.35 -0.02 -0.12 -0.04 0.93 0.40 3n99E1 LEU 267 HD23 -0.09 0.05 -0.19 -0.04 0.89 0.62 3n99E1 PRO 268 HA -0.02 0.23 0.66 -0.51 4.44 4.81 3n99E1 PRO 268 HB2 -0.02 -0.03 -0.10 -0.04 2.28 2.08 3n99E1 PRO 268 HB3 -0.02 0.03 -0.04 -0.04 2.02 1.95 3n99E1 PRO 268 HG2 -0.03 -0.03 -0.01 -0.04 2.03 1.92 3n99E1 PRO 268 HG3 -0.03 0.02 -0.11 -0.04 2.03 1.88 3n99E1 PRO 268 HD2 -0.04 0.07 0.17 -0.04 3.68 3.84 3n99E1 PRO 268 HD3 -0.05 0.32 -0.11 -0.04 3.65 3.76 3n99E1 GLU 269 H 0.00 0.77 0.28 -0.55 8.60 9.11 3n99E1 GLU 269 HA 0.01 0.09 0.87 -0.75 4.29 4.50 3n99E1 GLU 269 HB2 0.05 0.01 -0.07 -0.04 2.09 2.04 3n99E1 GLU 269 HB3 0.03 -0.01 -0.09 -0.04 1.99 1.88 3n99E1 GLU 269 HG2 0.05 -0.02 -0.05 -0.04 2.34 2.27 3n99E1 GLU 269 HG3 0.04 0.09 -0.08 -0.04 2.34 2.34 3n99E1 GLU 270 H 0.00 0.14 0.07 -0.55 8.60 8.25 3n99E1 GLU 270 HA -0.00 0.29 0.54 -0.75 4.29 4.37 3n99E1 GLU 270 HB2 -0.01 -0.06 -0.04 -0.04 2.09 1.94 3n99E1 GLU 270 HB3 -0.01 -0.05 0.13 -0.04 1.99 2.02 3n99E1 GLU 270 HG2 -0.01 -0.00 -0.17 -0.04 2.34 2.12 3n99E1 GLU 270 HG3 -0.01 0.11 -0.21 -0.04 2.34 2.19 3n99E1 VAL 271 H -0.00 0.63 0.39 -0.55 8.24 8.70 3n99E1 VAL 271 HA -0.00 0.14 0.83 -0.75 4.13 4.34 3n99E1 VAL 271 HB 0.00 -0.18 0.16 -0.04 2.12 2.06 3n99E1 VAL 271 HG13 0.00 0.03 -0.24 -0.04 0.97 0.73 3n99E1 VAL 271 HG23 0.00 0.02 -0.15 -0.04 0.95 0.79 3n99E1 GLU 272 H -0.00 0.12 0.15 -0.55 8.60 8.32 3n99E1 GLU 272 HA -0.01 0.11 0.51 -0.75 4.29 4.15 3n99E1 GLU 272 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.14 3n99E1 GLU 272 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.97 3n99E1 GLU 272 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.33 3n99E1 GLU 272 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 3n99E1 ARG 273 H -0.00 0.16 0.01 -0.55 8.46 8.07 3n99E1 ARG 273 HA -0.01 0.14 0.76 -0.75 4.34 4.48 3n99E1 ARG 273 HB2 -0.02 0.03 -0.21 -0.04 1.90 1.66 3n99E1 ARG 273 HB3 -0.01 0.00 0.01 -0.04 1.80 1.76 3n99E1 ARG 273 HG2 -0.04 -0.03 -0.24 -0.04 1.67 1.32 3n99E1 ARG 273 HG3 -0.03 -0.01 -0.01 -0.04 1.67 1.58 3n99E1 ARG 273 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.10 3n99E1 ARG 273 HD3 -0.04 0.01 -0.06 -0.04 3.22 3.09 3n99E1 ALA 274 H -0.01 0.19 -0.13 -0.55 8.40 7.90 3n99E1 ALA 274 HA 0.03 0.15 0.50 -0.75 4.34 4.27 3n99E1 ALA 274 HB3 0.01 0.05 -0.10 -0.04 1.41 1.33 3n99E1 ASN 275 H -0.04 0.31 0.04 -0.55 8.53 8.30 3n99E1 ASN 275 HA -0.02 0.34 0.75 -0.75 4.76 5.08 3n99E1 ASN 275 HB2 -0.04 -0.02 -0.27 -0.04 2.88 2.51 3n99E1 ASN 275 HB3 -0.10 -0.02 0.02 -0.04 2.79 2.65 3n99E1 ASN 275 HD21 -0.01 0.38 -0.21 -0.04 7.03 7.14 3n99E1 ASN 275 HD22 -0.01 -0.05 -0.22 -0.04 7.74 7.42 3n99E1 ILE 276 H -0.01 0.63 0.23 -0.55 8.25 8.55 3n99E1 ILE 276 HA 0.13 0.12 0.38 -0.75 4.18 4.06 3n99E1 ILE 276 HB 0.04 0.01 0.06 -0.04 1.89 1.96 3n99E1 ILE 276 HG12 -0.02 0.02 0.19 -0.04 1.49 1.64 3n99E1 ILE 276 HG13 -0.06 -0.04 -0.21 -0.04 1.21 0.87 3n99E1 ILE 276 HG23 0.06 0.06 0.03 -0.04 0.93 1.03 3n99E1 ILE 276 HD13 0.00 0.02 0.05 -0.04 0.88 0.90 3n99E1 SER 277 H -0.13 0.07 -0.36 -0.55 8.46 7.50 3n99E1 SER 277 HA -0.21 0.08 0.27 -0.75 4.49 3.88 3n99E1 SER 277 HB2 -0.16 0.08 -0.03 -0.04 3.95 3.80 3n99E1 SER 277 HB3 -0.11 -0.07 -0.21 -0.04 3.93 3.49 3n99E1 ASP 278 H -0.41 0.36 -0.41 -0.55 8.40 7.39 3n99E1 ASP 278 HA -0.27 0.08 0.60 -0.75 4.63 4.28 3n99E1 ASP 278 HB2 -0.99 0.13 0.04 -0.04 2.71 1.85 3n99E1 ASP 278 HB3 -0.44 -0.01 0.08 -0.04 2.70 2.29 3n99E1 TYR 279 H -0.43 0.56 -0.30 -0.55 8.29 7.57 3n99E1 TYR 279 HA -0.10 0.18 0.86 -0.75 4.56 4.75 3n99E1 TYR 279 HB2 -0.13 -0.01 0.06 -0.04 3.06 2.95 3n99E1 TYR 279 HB3 -0.09 -0.03 0.14 -0.04 2.98 2.96 3n99E1 TYR 279 HD2 -0.07 0.00 -0.06 -0.04 7.15 6.98 3n99E1 TYR 279 HE2 -0.05 -0.07 -0.12 -0.04 6.85 6.57 3n99E1 LEU 280 H -0.22 0.35 -0.31 -0.55 8.37 7.64 3n99E1 LEU 280 HA -0.61 0.25 0.74 -0.75 4.35 3.98 3n99E1 LEU 280 HB2 -0.34 -0.00 0.01 -0.04 1.64 1.27 3n99E1 LEU 280 HB3 -0.47 -0.04 0.00 -0.04 1.64 1.10 3n99E1 LEU 280 HG -0.21 0.09 -0.23 -0.04 1.64 1.25 3n99E1 LEU 280 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.67 3n99E1 LEU 280 HD23 -0.51 0.05 -0.18 -0.04 0.89 0.20