============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 7 1.040 26.200 5.365 2.720 -99.200 -91.000 TRP6 7 1.020 28.272 6.398 2.275 -99.200 -91.000 TYR 18 0.840 19.084 -9.331 21.264 -99.200 -91.000 TRP 26 1.040 19.683 5.933 23.800 -99.200 -91.000 TRP6 26 1.020 21.603 6.981 24.678 -99.200 -91.000 PHE 28 1.000 23.332 -1.262 20.420 -99.200 -91.000 TYR 61 0.840 26.739 14.946 27.531 -99.200 -91.000 PHE 70 1.000 16.612 13.494 23.631 -99.200 -91.000 PHE 75 1.000 25.773 11.622 16.465 -99.200 -91.000 TYR 77 0.840 30.255 10.638 26.600 -99.200 -91.000 TYR 90 0.840 32.337 1.163 28.512 -99.200 -91.000 TYR 92 0.840 23.894 -3.473 24.589 -99.200 -91.000 TYR 101 0.840 36.591 7.738 27.324 -99.200 -91.000 TYR 105 0.840 41.040 -0.378 27.096 -99.200 -91.000 TYR 113 0.840 25.171 17.576 17.441 -99.200 -91.000 TYR 118 0.840 9.142 17.657 11.647 -99.200 -91.000 HIS 142 0.900 1.960 2.456 14.990 -99.200 -91.000 PHE 145 1.000 10.051 -0.651 13.279 -99.200 -91.000 PHE 146 1.000 7.623 -4.315 18.661 -99.200 -91.000 TYR 148 0.840 10.315 -5.150 7.054 -99.200 -91.000 TYR 153 0.840 6.533 -0.688 8.864 -99.200 -91.000 TYR 154 0.840 1.737 3.606 3.838 -99.200 -91.000 HIS 164 0.900 13.728 1.454 17.660 -99.200 -91.000 TYR 171 0.840 19.117 7.367 -1.913 -99.200 -91.000 TYR 179 0.840 14.567 0.282 -0.788 -99.200 -91.000 TRP 180 1.040 13.648 7.250 3.649 -99.200 -91.000 TRP6 180 1.020 15.314 8.626 2.711 -99.200 -91.000 TRP 186 1.040 14.529 -3.569 18.111 -99.200 -91.000 TRP6 186 1.020 12.276 -3.371 17.425 -99.200 -91.000 HIS 188 0.900 21.237 -13.571 13.787 -99.200 -91.000 PHE 190 1.000 13.169 -5.357 12.670 -99.200 -91.000 TYR 195 0.840 20.999 -3.844 7.547 -99.200 -91.000 HIS 205 0.900 4.706 5.248 6.537 -99.200 -91.000 PHE 211 1.000 12.362 15.635 16.000 -99.200 -91.000 TYR 214 0.840 25.837 15.013 8.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n3gA1 LEU 1 HA 0.05 -0.01 0.16 -0.75 4.35 3.79 3n3gA1 LEU 1 HB2 0.02 -0.07 -0.09 -0.04 1.64 1.47 3n3gA1 LEU 1 HB3 0.10 0.09 -0.09 -0.04 1.64 1.69 3n3gA1 LEU 1 HG 0.03 -0.04 -0.01 -0.04 1.64 1.57 3n3gA1 LEU 1 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 3n3gA1 LEU 1 HD23 0.07 0.01 0.00 -0.04 0.89 0.92 3n3gA1 PRO 2 HA 0.01 0.02 0.51 -0.51 4.44 4.47 3n3gA1 PRO 2 HB2 -0.05 0.08 -0.10 -0.04 2.28 2.17 3n3gA1 PRO 2 HB3 -0.05 -0.00 0.12 -0.04 2.02 2.05 3n3gA1 PRO 2 HG2 -0.03 0.07 0.04 -0.04 2.03 2.07 3n3gA1 PRO 2 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 3n3gA1 PRO 2 HD2 0.13 0.07 0.09 -0.04 3.68 3.93 3n3gA1 PRO 2 HD3 0.05 0.13 0.11 -0.04 3.65 3.90 3n3gA1 ASP 3 H -0.00 0.09 0.17 -0.55 8.40 8.11 3n3gA1 ASP 3 HA 0.06 0.12 0.44 -0.75 4.63 4.50 3n3gA1 ASP 3 HB2 -0.03 -0.04 0.09 -0.04 2.71 2.70 3n3gA1 ASP 3 HB3 -0.02 -0.05 -0.01 -0.04 2.70 2.57 3n3gA1 SER 4 H -0.08 0.14 -0.06 -0.55 8.46 7.92 3n3gA1 SER 4 HA -0.33 0.22 0.61 -0.75 4.49 4.24 3n3gA1 SER 4 HB2 -0.13 -0.04 0.01 -0.04 3.95 3.75 3n3gA1 SER 4 HB3 -0.16 0.08 0.13 -0.04 3.93 3.93 3n3gA1 VAL 5 H -0.71 0.54 0.31 -0.55 8.24 7.83 3n3gA1 VAL 5 HA -0.36 0.16 0.72 -0.75 4.13 3.89 3n3gA1 VAL 5 HB -0.66 -0.14 -0.01 -0.04 2.12 1.27 3n3gA1 VAL 5 HG13 -0.44 0.04 -0.18 -0.04 0.97 0.35 3n3gA1 VAL 5 HG23 -0.31 0.02 -0.23 -0.04 0.95 0.39 3n3gA1 ASP 6 H -0.30 0.27 0.08 -0.55 8.40 7.90 3n3gA1 ASP 6 HA -0.02 0.19 0.71 -0.75 4.63 4.76 3n3gA1 ASP 6 HB2 -0.06 0.08 -0.06 -0.04 2.71 2.62 3n3gA1 ASP 6 HB3 -0.10 0.00 0.15 -0.04 2.70 2.71 3n3gA1 TRP 7 H 0.26 0.78 0.27 -0.55 7.97 8.74 3n3gA1 TRP 7 HA -0.00 0.12 0.29 -0.75 4.62 4.28 3n3gA1 TRP 7 HB2 0.04 0.06 0.16 -0.04 3.23 3.45 3n3gA1 TRP 7 HB3 0.03 -0.02 0.05 -0.04 3.23 3.25 3n3gA1 TRP 7 HD1 0.05 0.05 -0.34 -0.04 7.22 6.94 3n3gA1 TRP 7 HE1 0.04 0.43 -0.13 -0.04 10.20 10.51 3n3gA1 TRP 7 HE3 0.01 -0.11 0.02 -0.04 7.59 7.47 3n3gA1 TRP 7 HZ2 -0.00 0.16 -0.32 -0.04 7.44 7.24 3n3gA1 TRP 7 HZ3 0.00 0.03 -0.02 -0.04 7.13 7.10 3n3gA1 TRP 7 HH2 -0.01 0.08 -0.19 -0.04 7.19 7.03 3n3gA1 ARG 8 H 0.11 0.09 -0.26 -0.55 8.46 7.84 3n3gA1 ARG 8 HA 0.11 0.05 0.54 -0.75 4.34 4.28 3n3gA1 ARG 8 HB2 -0.03 -0.01 -0.01 -0.04 1.90 1.82 3n3gA1 ARG 8 HB3 0.01 0.07 0.03 -0.04 1.80 1.87 3n3gA1 ARG 8 HG2 0.10 0.06 -0.03 -0.04 1.67 1.76 3n3gA1 ARG 8 HG3 0.05 -0.07 -0.00 -0.04 1.67 1.61 3n3gA1 ARG 8 HD2 -0.19 0.05 -0.05 -0.04 3.22 2.99 3n3gA1 ARG 8 HD3 -0.55 0.01 -0.08 -0.04 3.22 2.57 3n3gA1 GLU 9 H -0.03 0.24 -0.19 -0.55 8.60 8.08 3n3gA1 GLU 9 HA -0.02 0.08 0.52 -0.75 4.29 4.12 3n3gA1 GLU 9 HB2 -0.11 0.19 0.09 -0.04 2.09 2.22 3n3gA1 GLU 9 HB3 -0.07 0.01 0.07 -0.04 1.99 1.96 3n3gA1 GLU 9 HG2 -0.05 0.00 0.04 -0.04 2.34 2.29 3n3gA1 GLU 9 HG3 -0.06 -0.11 0.05 -0.04 2.34 2.18 3n3gA1 LYS 10 H 0.02 0.18 -0.54 -0.55 8.42 7.53 3n3gA1 LYS 10 HA -0.01 0.16 0.66 -0.75 4.32 4.38 3n3gA1 LYS 10 HB2 0.18 0.04 0.08 -0.04 1.87 2.13 3n3gA1 LYS 10 HB3 0.01 0.04 0.13 -0.04 1.79 1.93 3n3gA1 LYS 10 HG2 -0.22 0.02 -0.12 -0.04 1.46 1.10 3n3gA1 LYS 10 HG3 -0.28 -0.00 -0.03 -0.04 1.46 1.10 3n3gA1 LYS 10 HD2 -1.50 0.02 -0.03 -0.04 1.69 0.13 3n3gA1 LYS 10 HD3 -0.56 0.05 -0.02 -0.04 1.68 1.11 3n3gA1 LYS 10 HE2 -0.83 -0.13 -0.18 -0.04 2.99 1.81 3n3gA1 LYS 10 HE3 -1.07 0.10 -0.05 -0.04 2.99 1.93 3n3gA1 GLY 11 H 0.07 0.24 -0.35 -0.55 8.43 7.84 3n3gA1 GLY 11 HA2 0.06 0.02 0.28 -0.51 4.01 3.87 3n3gA1 GLY 11 HA3 0.06 0.09 0.35 -0.51 4.01 4.01 3n3gA1 CYS 12 H 0.18 0.28 -0.06 -0.55 8.50 8.34 3n3gA1 CYS 12 HA 0.10 0.22 0.69 -0.75 4.58 4.83 3n3gA1 CYS 12 HB2 0.40 0.01 0.02 -0.04 2.97 3.36 3n3gA1 CYS 12 HB3 0.07 -0.08 0.19 -0.04 2.97 3.10 3n3gA1 VAL 13 H 0.11 0.16 -0.13 -0.55 8.24 7.83 3n3gA1 VAL 13 HA 0.09 0.17 0.89 -0.75 4.13 4.52 3n3gA1 VAL 13 HB 0.14 -0.05 0.01 -0.04 2.12 2.18 3n3gA1 VAL 13 HG13 0.20 0.07 -0.10 -0.04 0.97 1.10 3n3gA1 VAL 13 HG23 0.19 -0.01 -0.29 -0.04 0.95 0.80 3n3gA1 THR 14 H 0.07 0.10 0.03 -0.55 8.28 7.92 3n3gA1 THR 14 HA 0.06 0.14 0.46 -0.75 4.39 4.30 3n3gA1 THR 14 HB 0.05 -0.11 0.08 -0.04 4.32 4.29 3n3gA1 THR 14 HG23 0.04 0.01 -0.25 -0.04 1.22 0.98 3n3gA1 GLU 15 H 0.05 0.04 0.09 -0.55 8.60 8.23 3n3gA1 GLU 15 HA 0.08 0.09 0.38 -0.75 4.29 4.08 3n3gA1 GLU 15 HB2 0.05 0.02 0.11 -0.04 2.09 2.22 3n3gA1 GLU 15 HB3 0.05 0.01 0.11 -0.04 1.99 2.12 3n3gA1 GLU 15 HG2 0.04 -0.10 0.03 -0.04 2.34 2.27 3n3gA1 GLU 15 HG3 0.04 0.09 -0.28 -0.04 2.34 2.14 3n3gA1 VAL 16 H 0.06 0.11 0.14 -0.55 8.24 8.00 3n3gA1 VAL 16 HA -0.08 0.10 0.51 -0.75 4.13 3.91 3n3gA1 VAL 16 HB 0.05 -0.06 0.06 -0.04 2.12 2.13 3n3gA1 VAL 16 HG13 -0.04 0.03 -0.26 -0.04 0.97 0.65 3n3gA1 VAL 16 HG23 -0.17 0.04 0.08 -0.04 0.95 0.87 3n3gA1 LYS 17 H -0.18 0.19 0.21 -0.55 8.42 8.08 3n3gA1 LYS 17 HA -0.08 0.20 0.80 -0.75 4.32 4.49 3n3gA1 LYS 17 HB2 -0.80 -0.03 0.02 -0.04 1.87 1.01 3n3gA1 LYS 17 HB3 -0.44 -0.04 0.04 -0.04 1.79 1.31 3n3gA1 LYS 17 HG2 -0.06 0.12 -0.02 -0.04 1.46 1.46 3n3gA1 LYS 17 HG3 0.12 -0.06 -0.01 -0.04 1.46 1.47 3n3gA1 LYS 17 HD2 0.04 -0.05 -0.05 -0.04 1.69 1.59 3n3gA1 LYS 17 HD3 0.00 0.13 -0.45 -0.04 1.68 1.32 3n3gA1 LYS 17 HE2 0.07 -0.07 -0.03 -0.04 2.99 2.92 3n3gA1 LYS 17 HE3 0.05 -0.03 -0.06 -0.04 2.99 2.90 3n3gA1 TYR 18 H -0.09 0.25 0.07 -0.55 8.29 7.97 3n3gA1 TYR 18 HA -0.16 0.10 0.74 -0.75 4.56 4.49 3n3gA1 TYR 18 HB2 -0.06 -0.05 -0.10 -0.04 3.06 2.80 3n3gA1 TYR 18 HB3 -0.02 0.06 0.12 -0.04 2.98 3.09 3n3gA1 TYR 18 HD2 0.00 0.02 -0.23 -0.04 7.15 6.90 3n3gA1 TYR 18 HE2 -0.03 0.08 -0.05 -0.04 6.85 6.81 3n3gA1 GLN 19 H -0.34 0.64 0.28 -0.55 8.47 8.50 3n3gA1 GLN 19 HA -0.16 0.02 0.50 -0.75 4.36 3.97 3n3gA1 GLN 19 HB2 0.17 -0.05 0.16 -0.04 2.15 2.39 3n3gA1 GLN 19 HB3 -0.19 -0.05 0.10 -0.04 2.02 1.83 3n3gA1 GLN 19 HG2 0.02 0.07 0.18 -0.04 2.40 2.63 3n3gA1 GLN 19 HG3 -0.03 0.27 -0.09 -0.04 2.39 2.50 3n3gA1 GLN 19 HE21 0.33 -0.14 0.02 -0.04 6.97 7.14 3n3gA1 GLN 19 HE22 0.14 0.23 -0.09 -0.04 7.69 7.93 3n3gA1 GLY 20 H -1.22 0.00 -0.17 -0.55 8.43 6.49 3n3gA1 GLY 20 HA2 -0.68 0.05 0.27 -0.51 4.01 3.14 3n3gA1 GLY 20 HA3 -0.25 0.07 0.53 -0.51 4.01 3.85 3n3gA1 SER 21 H -0.06 0.18 0.19 -0.55 8.46 8.22 3n3gA1 SER 21 HA -0.07 0.12 0.45 -0.75 4.49 4.25 3n3gA1 SER 21 HB2 -0.02 0.02 0.18 -0.04 3.95 4.09 3n3gA1 SER 21 HB3 -0.03 -0.02 0.10 -0.04 3.93 3.94 3n3gA1 CYS 22 H 0.01 0.26 -0.42 -0.55 8.50 7.81 3n3gA1 CYS 22 HA 0.04 0.16 0.80 -0.75 4.58 4.83 3n3gA1 CYS 22 HB2 0.00 0.24 -0.15 -0.04 2.97 3.02 3n3gA1 CYS 22 HB3 0.14 0.13 0.14 -0.04 2.97 3.35 3n3gA1 GLY 23 H 0.09 0.62 0.26 -0.55 8.43 8.86 3n3gA1 GLY 23 HA2 0.15 0.05 0.41 -0.51 4.01 4.12 3n3gA1 GLY 23 HA3 0.14 0.13 0.34 -0.51 4.01 4.12 3n3gA1 ALA 24 H 0.15 0.68 -0.00 -0.55 8.40 8.68 3n3gA1 ALA 24 HA -0.25 0.21 0.57 -0.75 4.34 4.12 3n3gA1 ALA 24 HB3 -0.13 0.01 -0.02 -0.04 1.41 1.23 3n3gA1 CYS 25 H 0.14 0.22 -0.30 -0.55 8.50 8.02 3n3gA1 CYS 25 HA 0.05 0.06 0.38 -0.75 4.58 4.30 3n3gA1 CYS 25 HB2 -0.41 0.36 0.16 -0.04 2.97 3.04 3n3gA1 CYS 25 HB3 0.11 0.06 0.13 -0.04 2.97 3.24 3n3gA1 TRP 26 H 0.21 0.17 -0.29 -0.55 7.97 7.52 3n3gA1 TRP 26 HA -0.17 0.06 0.35 -0.75 4.62 4.10 3n3gA1 TRP 26 HB2 -0.19 -0.07 -0.45 -0.04 3.23 2.48 3n3gA1 TRP 26 HB3 -0.19 0.13 -0.06 -0.04 3.23 3.06 3n3gA1 TRP 26 HD1 -0.11 0.04 0.00 -0.04 7.22 7.11 3n3gA1 TRP 26 HE1 -0.09 0.49 0.02 -0.04 10.20 10.58 3n3gA1 TRP 26 HE3 -0.20 0.00 -0.49 -0.04 7.59 6.87 3n3gA1 TRP 26 HZ2 -0.11 -0.01 -0.01 -0.04 7.44 7.26 3n3gA1 TRP 26 HZ3 -0.19 0.02 -0.08 -0.04 7.13 6.84 3n3gA1 TRP 26 HH2 -0.17 0.36 -0.15 -0.04 7.19 7.19 3n3gA1 ALA 27 H -1.57 0.21 -0.27 -0.55 8.40 6.23 3n3gA1 ALA 27 HA -0.76 0.06 0.46 -0.75 4.34 3.35 3n3gA1 ALA 27 HB3 -1.35 0.04 0.10 -0.04 1.41 0.16 3n3gA1 PHE 28 H -0.41 0.46 -0.11 -0.55 8.34 7.73 3n3gA1 PHE 28 HA -0.24 0.01 0.43 -0.75 4.62 4.06 3n3gA1 PHE 28 HB2 -0.26 0.10 0.09 -0.04 3.15 3.04 3n3gA1 PHE 28 HB3 -0.21 0.04 -0.05 -0.04 3.06 2.80 3n3gA1 PHE 28 HD2 -0.27 0.03 -0.12 -0.04 7.28 6.88 3n3gA1 PHE 28 HE2 -0.53 0.02 -0.03 -0.04 7.38 6.80 3n3gA1 PHE 28 HZ -1.91 0.03 -0.08 -0.04 7.32 5.32 3n3gA1 SER 29 H -0.09 0.56 -0.20 -0.55 8.46 8.18 3n3gA1 SER 29 HA -0.04 0.05 0.30 -0.75 4.49 4.05 3n3gA1 SER 29 HB2 -0.10 0.05 -0.25 -0.04 3.95 3.61 3n3gA1 SER 29 HB3 -0.07 0.00 0.07 -0.04 3.93 3.90 3n3gA1 ALA 30 H -0.14 0.48 -0.20 -0.55 8.40 7.99 3n3gA1 ALA 30 HA -0.00 0.03 0.44 -0.75 4.34 4.06 3n3gA1 ALA 30 HB3 -0.31 0.01 0.10 -0.04 1.41 1.16 3n3gA1 VAL 31 H -0.12 0.59 -0.12 -0.55 8.24 8.04 3n3gA1 VAL 31 HA 0.02 0.04 0.30 -0.75 4.13 3.73 3n3gA1 VAL 31 HB -0.04 -0.10 -0.05 -0.04 2.12 1.89 3n3gA1 VAL 31 HG13 -0.17 0.03 -0.30 -0.04 0.97 0.49 3n3gA1 VAL 31 HG23 -0.09 0.03 0.03 -0.04 0.95 0.88 3n3gA1 GLY 32 H 0.01 0.50 -0.29 -0.55 8.43 8.10 3n3gA1 GLY 32 HA2 0.02 -0.04 0.36 -0.51 4.01 3.84 3n3gA1 GLY 32 HA3 0.02 0.09 0.26 -0.51 4.01 3.87 3n3gA1 ALA 33 H 0.08 0.41 -0.21 -0.55 8.40 8.13 3n3gA1 ALA 33 HA -0.03 0.10 0.52 -0.75 4.34 4.18 3n3gA1 ALA 33 HB3 0.14 0.02 0.14 -0.04 1.41 1.66 3n3gA1 LEU 34 H 0.09 0.42 -0.12 -0.55 8.37 8.21 3n3gA1 LEU 34 HA -0.04 0.04 0.38 -0.75 4.35 3.98 3n3gA1 LEU 34 HB2 0.10 0.01 0.05 -0.04 1.64 1.76 3n3gA1 LEU 34 HB3 0.05 0.03 0.07 -0.04 1.64 1.75 3n3gA1 LEU 34 HG 0.01 -0.02 -0.10 -0.04 1.64 1.49 3n3gA1 LEU 34 HD13 -0.04 0.05 -0.05 -0.04 0.93 0.85 3n3gA1 LEU 34 HD23 0.05 -0.01 -0.21 -0.04 0.89 0.69 3n3gA1 GLU 35 H 0.01 0.55 -0.09 -0.55 8.60 8.53 3n3gA1 GLU 35 HA 0.01 0.01 0.41 -0.75 4.29 3.96 3n3gA1 GLU 35 HB2 0.02 0.15 0.18 -0.04 2.09 2.40 3n3gA1 GLU 35 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 3n3gA1 GLU 35 HG2 0.02 0.33 0.18 -0.04 2.34 2.83 3n3gA1 GLU 35 HG3 0.02 0.08 0.09 -0.04 2.34 2.48 3n3gA1 ALA 36 H -0.04 0.35 -0.19 -0.55 8.40 7.96 3n3gA1 ALA 36 HA -0.03 0.08 0.62 -0.75 4.34 4.26 3n3gA1 ALA 36 HB3 -0.24 0.05 0.21 -0.04 1.41 1.39 3n3gA1 GLN 37 H -0.08 0.35 -0.07 -0.55 8.47 8.13 3n3gA1 GLN 37 HA -0.07 0.07 0.51 -0.75 4.36 4.12 3n3gA1 GLN 37 HB2 -0.05 0.07 0.14 -0.04 2.15 2.27 3n3gA1 GLN 37 HB3 -0.03 -0.20 0.06 -0.04 2.02 1.81 3n3gA1 GLN 37 HG2 -0.09 0.17 0.11 -0.04 2.40 2.55 3n3gA1 GLN 37 HG3 -0.05 0.14 -0.03 -0.04 2.39 2.41 3n3gA1 GLN 37 HE21 -0.24 0.43 0.04 -0.04 6.97 7.16 3n3gA1 GLN 37 HE22 -0.22 -0.02 0.02 -0.04 7.69 7.43 3n3gA1 LEU 38 H -0.01 0.69 -0.02 -0.55 8.37 8.48 3n3gA1 LEU 38 HA 0.01 -0.04 0.55 -0.75 4.35 4.11 3n3gA1 LEU 38 HB2 0.01 -0.04 0.12 -0.04 1.64 1.68 3n3gA1 LEU 38 HB3 0.01 0.13 0.19 -0.04 1.64 1.93 3n3gA1 LEU 38 HG 0.02 0.08 -0.11 -0.04 1.64 1.59 3n3gA1 LEU 38 HD13 0.02 -0.04 0.14 -0.04 0.93 1.01 3n3gA1 LEU 38 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.82 3n3gA1 LYS 39 H 0.01 0.51 -0.07 -0.55 8.42 8.31 3n3gA1 LYS 39 HA 0.03 0.02 0.40 -0.75 4.32 4.02 3n3gA1 LYS 39 HB2 0.04 -0.02 0.10 -0.04 1.87 1.94 3n3gA1 LYS 39 HB3 0.04 0.13 0.21 -0.04 1.79 2.12 3n3gA1 LYS 39 HG2 0.08 0.11 -0.20 -0.04 1.46 1.40 3n3gA1 LYS 39 HG3 0.07 -0.01 -0.32 -0.04 1.46 1.16 3n3gA1 LYS 39 HD2 0.04 -0.20 -0.50 -0.04 1.69 1.00 3n3gA1 LYS 39 HD3 0.05 -0.09 -0.34 -0.04 1.68 1.26 3n3gA1 LYS 39 HE2 0.06 0.08 -0.02 -0.04 2.99 3.06 3n3gA1 LYS 39 HE3 0.05 -0.05 -0.07 -0.04 2.99 2.87 3n3gA1 LEU 40 H 0.02 0.59 -0.03 -0.55 8.37 8.40 3n3gA1 LEU 40 HA 0.06 0.02 0.40 -0.75 4.35 4.08 3n3gA1 LEU 40 HB2 -0.00 0.05 0.22 -0.04 1.64 1.88 3n3gA1 LEU 40 HB3 0.04 -0.05 0.07 -0.04 1.64 1.66 3n3gA1 LEU 40 HG 0.03 0.11 0.11 -0.04 1.64 1.86 3n3gA1 LEU 40 HD13 -0.08 -0.03 0.03 -0.04 0.93 0.80 3n3gA1 LEU 40 HD23 0.23 -0.02 0.02 -0.04 0.89 1.08 3n3gA1 LYS 41 H 0.02 0.39 -0.27 -0.55 8.42 8.00 3n3gA1 LYS 41 HA 0.02 0.05 0.56 -0.75 4.32 4.20 3n3gA1 LYS 41 HB2 0.01 0.13 0.18 -0.04 1.87 2.14 3n3gA1 LYS 41 HB3 0.01 0.01 0.09 -0.04 1.79 1.87 3n3gA1 LYS 41 HG2 0.01 -0.09 0.02 -0.04 1.46 1.36 3n3gA1 LYS 41 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 3n3gA1 LYS 41 HD2 0.02 0.08 0.01 -0.04 1.69 1.76 3n3gA1 LYS 41 HD3 0.01 -0.10 0.03 -0.04 1.68 1.58 3n3gA1 LYS 41 HE2 0.01 -0.08 0.00 -0.04 2.99 2.88 3n3gA1 LYS 41 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 3n3gA1 THR 42 H 0.02 0.53 0.10 -0.55 8.28 8.38 3n3gA1 THR 42 HA 0.02 0.18 0.82 -0.75 4.39 4.66 3n3gA1 THR 42 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 3n3gA1 THR 42 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.17 3n3gA1 GLY 43 H 0.03 0.59 0.12 -0.55 8.43 8.62 3n3gA1 GLY 43 HA2 0.03 0.08 0.36 -0.51 4.01 3.97 3n3gA1 GLY 43 HA3 0.03 0.08 0.74 -0.51 4.01 4.35 3n3gA1 LYS 44 H 0.03 0.12 -0.19 -0.55 8.42 7.82 3n3gA1 LYS 44 HA 0.03 0.15 0.88 -0.75 4.32 4.63 3n3gA1 LYS 44 HB2 0.03 -0.01 -0.05 -0.04 1.87 1.79 3n3gA1 LYS 44 HB3 0.03 0.04 -0.10 -0.04 1.79 1.71 3n3gA1 LYS 44 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 3n3gA1 LYS 44 HG3 0.03 -0.05 -0.18 -0.04 1.46 1.22 3n3gA1 LYS 44 HD2 0.02 0.05 -0.04 -0.04 1.69 1.68 3n3gA1 LYS 44 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 3n3gA1 LYS 44 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.88 3n3gA1 LYS 44 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 3n3gA1 LEU 45 H 0.03 0.19 0.15 -0.55 8.37 8.20 3n3gA1 LEU 45 HA 0.04 0.17 0.80 -0.75 4.35 4.60 3n3gA1 LEU 45 HB2 0.05 0.22 0.08 -0.04 1.64 1.94 3n3gA1 LEU 45 HB3 0.04 -0.07 0.14 -0.04 1.64 1.71 3n3gA1 LEU 45 HG 0.04 -0.15 -0.33 -0.04 1.64 1.17 3n3gA1 LEU 45 HD13 0.05 0.01 -0.27 -0.04 0.93 0.68 3n3gA1 LEU 45 HD23 0.05 0.06 -0.25 -0.04 0.89 0.72 3n3gA1 VAL 46 H 0.03 0.33 0.04 -0.55 8.24 8.10 3n3gA1 VAL 46 HA 0.03 0.12 0.85 -0.75 4.13 4.37 3n3gA1 VAL 46 HB 0.03 0.02 -0.08 -0.04 2.12 2.05 3n3gA1 VAL 46 HG13 0.03 0.03 -0.08 -0.04 0.97 0.92 3n3gA1 VAL 46 HG23 0.03 0.03 -0.35 -0.04 0.95 0.62 3n3gA1 SER 47 H 0.03 0.13 0.11 -0.55 8.46 8.19 3n3gA1 SER 47 HA 0.03 0.09 0.57 -0.75 4.49 4.43 3n3gA1 SER 47 HB2 0.04 -0.05 0.14 -0.04 3.95 4.03 3n3gA1 SER 47 HB3 0.04 0.04 0.02 -0.04 3.93 3.98 3n3gA1 LEU 48 H 0.01 0.17 0.17 -0.55 8.37 8.17 3n3gA1 LEU 48 HA 0.02 0.10 0.86 -0.75 4.35 4.57 3n3gA1 LEU 48 HB2 -0.00 -0.05 0.01 -0.04 1.64 1.56 3n3gA1 LEU 48 HB3 0.01 0.05 0.00 -0.04 1.64 1.66 3n3gA1 LEU 48 HG 0.02 0.13 -0.13 -0.04 1.64 1.62 3n3gA1 LEU 48 HD13 0.03 0.03 -0.14 -0.04 0.93 0.81 3n3gA1 LEU 48 HD23 0.04 0.02 -0.26 -0.04 0.89 0.65 3n3gA1 SER 49 H -0.01 0.66 0.04 -0.55 8.46 8.60 3n3gA1 SER 49 HA -0.09 0.05 0.43 -0.75 4.49 4.12 3n3gA1 SER 49 HB2 -0.01 0.25 -0.47 -0.04 3.95 3.68 3n3gA1 SER 49 HB3 -0.09 -0.00 0.06 -0.04 3.93 3.85 3n3gA1 ALA 50 H -0.26 0.30 0.22 -0.55 8.40 8.12 3n3gA1 ALA 50 HA -0.49 0.13 0.51 -0.75 4.34 3.73 3n3gA1 ALA 50 HB3 -1.10 0.02 -0.03 -0.04 1.41 0.26 3n3gA1 GLN 51 H -0.22 0.19 -0.17 -0.55 8.47 7.71 3n3gA1 GLN 51 HA -0.17 0.02 0.38 -0.75 4.36 3.84 3n3gA1 GLN 51 HB2 0.01 -0.10 -0.07 -0.04 2.15 1.95 3n3gA1 GLN 51 HB3 -0.31 0.20 -0.13 -0.04 2.02 1.74 3n3gA1 GLN 51 HG2 0.13 0.26 -0.07 -0.04 2.40 2.68 3n3gA1 GLN 51 HG3 0.01 -0.02 -0.16 -0.04 2.39 2.17 3n3gA1 GLN 51 HE21 -0.09 0.44 0.12 -0.04 6.97 7.40 3n3gA1 GLN 51 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.60 3n3gA1 ASN 52 H -0.65 0.14 -0.29 -0.55 8.53 7.19 3n3gA1 ASN 52 HA -0.66 0.03 0.40 -0.75 4.76 3.79 3n3gA1 ASN 52 HB2 -0.44 0.02 0.07 -0.04 2.88 2.48 3n3gA1 ASN 52 HB3 -0.19 0.23 0.06 -0.04 2.79 2.85 3n3gA1 ASN 52 HD21 0.35 0.08 -0.04 -0.04 7.03 7.39 3n3gA1 ASN 52 HD22 0.01 -0.06 -0.01 -0.04 7.74 7.64 3n3gA1 LEU 53 H -0.33 0.27 -0.37 -0.55 8.37 7.40 3n3gA1 LEU 53 HA -0.36 0.03 0.53 -0.75 4.35 3.80 3n3gA1 LEU 53 HB2 -0.56 0.09 0.15 -0.04 1.64 1.28 3n3gA1 LEU 53 HB3 -0.37 -0.02 0.01 -0.04 1.64 1.21 3n3gA1 LEU 53 HG -0.21 0.09 0.02 -0.04 1.64 1.51 3n3gA1 LEU 53 HD13 -0.25 -0.00 -0.00 -0.04 0.93 0.64 3n3gA1 LEU 53 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.77 3n3gA1 VAL 54 H -0.35 0.46 -0.05 -0.55 8.24 7.75 3n3gA1 VAL 54 HA 0.09 -0.01 0.33 -0.75 4.13 3.78 3n3gA1 VAL 54 HB -0.14 0.07 0.15 -0.04 2.12 2.16 3n3gA1 VAL 54 HG13 0.02 -0.04 -0.21 -0.04 0.97 0.70 3n3gA1 VAL 54 HG23 -0.27 0.01 -0.07 -0.04 0.95 0.58 3n3gA1 ASP 55 H -0.12 0.54 -0.27 -0.55 8.40 8.00 3n3gA1 ASP 55 HA 0.02 0.10 0.44 -0.75 4.63 4.44 3n3gA1 ASP 55 HB2 0.07 -0.01 -0.01 -0.04 2.71 2.71 3n3gA1 ASP 55 HB3 0.12 -0.00 -0.37 -0.04 2.70 2.40 3n3gA1 CYS 56 H -0.17 0.24 -0.26 -0.55 8.50 7.76 3n3gA1 CYS 56 HA -0.03 0.15 0.94 -0.75 4.58 4.89 3n3gA1 CYS 56 HB2 -0.42 0.16 0.09 -0.04 2.97 2.76 3n3gA1 CYS 56 HB3 -0.03 -0.01 0.04 -0.04 2.97 2.92 3n3gA1 SER 57 H -0.44 0.38 0.13 -0.55 8.46 7.98 3n3gA1 SER 57 HA -0.40 0.06 0.68 -0.75 4.49 4.09 3n3gA1 SER 57 HB2 -0.71 -0.02 0.15 -0.04 3.95 3.32 3n3gA1 SER 57 HB3 -0.02 0.06 0.25 -0.04 3.93 4.18 3n3gA1 THR 58 H 0.11 0.26 -0.19 -0.55 8.28 7.91 3n3gA1 THR 58 HA 0.03 0.20 0.57 -0.75 4.39 4.43 3n3gA1 THR 58 HB 0.03 -0.02 0.10 -0.04 4.32 4.38 3n3gA1 THR 58 HG23 0.03 0.00 -0.42 -0.04 1.22 0.79 3n3gA1 GLU 59 H 0.03 0.19 0.13 -0.55 8.60 8.39 3n3gA1 GLU 59 HA -0.01 0.17 0.23 -0.75 4.29 3.93 3n3gA1 GLU 59 HB2 0.00 -0.04 0.15 -0.04 2.09 2.16 3n3gA1 GLU 59 HB3 -0.02 0.05 -0.02 -0.04 1.99 1.97 3n3gA1 GLU 59 HG2 -0.01 0.03 0.03 -0.04 2.34 2.35 3n3gA1 GLU 59 HG3 -0.01 0.06 0.05 -0.04 2.34 2.40 3n3gA1 LYS 60 H 0.01 0.09 -0.06 -0.55 8.42 7.90 3n3gA1 LYS 60 HA -0.14 0.10 0.44 -0.75 4.32 3.97 3n3gA1 LYS 60 HB2 -0.08 0.01 0.10 -0.04 1.87 1.87 3n3gA1 LYS 60 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.71 3n3gA1 LYS 60 HG2 -0.99 0.02 -0.22 -0.04 1.46 0.24 3n3gA1 LYS 60 HG3 -0.28 0.01 0.05 -0.04 1.46 1.19 3n3gA1 LYS 60 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 3n3gA1 LYS 60 HD3 0.12 0.02 -0.03 -0.04 1.68 1.74 3n3gA1 LYS 60 HE2 -0.09 -0.01 -0.00 -0.04 2.99 2.85 3n3gA1 LYS 60 HE3 0.02 0.02 -0.01 -0.04 2.99 2.99 3n3gA1 TYR 61 H 0.09 0.30 -0.51 -0.55 8.29 7.62 3n3gA1 TYR 61 HA -0.02 0.18 0.74 -0.75 4.56 4.71 3n3gA1 TYR 61 HB2 -0.03 0.03 -0.19 -0.04 3.06 2.84 3n3gA1 TYR 61 HB3 -0.01 -0.09 -0.02 -0.04 2.98 2.82 3n3gA1 TYR 61 HD2 0.04 -0.08 -0.03 -0.04 7.15 7.04 3n3gA1 TYR 61 HE2 0.14 0.02 -0.15 -0.04 6.85 6.82 3n3gA1 GLY 62 H -0.02 0.50 -0.23 -0.55 8.43 8.12 3n3gA1 GLY 62 HA2 -0.02 0.06 0.29 -0.51 4.01 3.83 3n3gA1 GLY 62 HA3 -0.00 0.00 0.38 -0.51 4.01 3.88 3n3gA1 ASN 63 H -0.03 0.35 -0.35 -0.55 8.53 7.95 3n3gA1 ASN 63 HA -0.38 0.10 0.75 -0.75 4.76 4.47 3n3gA1 ASN 63 HB2 -0.16 0.27 0.05 -0.04 2.88 3.00 3n3gA1 ASN 63 HB3 -0.78 -0.11 0.13 -0.04 2.79 1.99 3n3gA1 ASN 63 HD21 -0.07 -0.14 -0.15 -0.04 7.03 6.63 3n3gA1 ASN 63 HD22 -0.05 0.24 -0.11 -0.04 7.74 7.77 3n3gA1 LYS 64 H -0.40 0.72 0.27 -0.55 8.42 8.46 3n3gA1 LYS 64 HA -0.06 0.15 0.75 -0.75 4.32 4.40 3n3gA1 LYS 64 HB2 -0.17 0.17 -0.19 -0.04 1.87 1.64 3n3gA1 LYS 64 HB3 -0.06 -0.12 0.06 -0.04 1.79 1.63 3n3gA1 LYS 64 HG2 -0.06 -0.04 -0.07 -0.04 1.46 1.25 3n3gA1 LYS 64 HG3 -0.09 0.07 -0.45 -0.04 1.46 0.95 3n3gA1 LYS 64 HD2 -0.13 0.05 -0.16 -0.04 1.69 1.41 3n3gA1 LYS 64 HD3 -0.10 0.05 -0.08 -0.04 1.68 1.50 3n3gA1 LYS 64 HE2 -0.06 0.00 -0.06 -0.04 2.99 2.83 3n3gA1 LYS 64 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.83 3n3gA1 GLY 65 H 0.06 0.16 -0.08 -0.55 8.43 8.03 3n3gA1 GLY 65 HA2 0.39 0.09 0.34 -0.51 4.01 4.32 3n3gA1 GLY 65 HA3 0.13 0.04 0.38 -0.51 4.01 4.05 3n3gA1 CYS 66 H 0.09 0.19 0.17 -0.55 8.50 8.39 3n3gA1 CYS 66 HA 0.15 0.01 0.27 -0.75 4.58 4.26 3n3gA1 CYS 66 HB2 0.04 0.09 0.08 -0.04 2.97 3.14 3n3gA1 CYS 66 HB3 0.05 0.00 0.20 -0.04 2.97 3.18 3n3gA1 ASN 67 H 0.06 0.53 -0.52 -0.55 8.53 8.06 3n3gA1 ASN 67 HA 0.03 0.15 0.88 -0.75 4.76 5.06 3n3gA1 ASN 67 HB2 -0.02 0.14 0.11 -0.04 2.88 3.06 3n3gA1 ASN 67 HB3 -0.03 -0.02 0.20 -0.04 2.79 2.90 3n3gA1 ASN 67 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 3n3gA1 ASN 67 HD22 0.01 0.03 0.12 -0.04 7.74 7.85 3n3gA1 GLY 68 H 0.15 0.32 -0.29 -0.55 8.43 8.07 3n3gA1 GLY 68 HA2 -0.03 0.02 0.34 -0.51 4.01 3.83 3n3gA1 GLY 68 HA3 -0.22 0.20 0.68 -0.51 4.01 4.16 3n3gA1 GLY 69 H -0.81 0.30 0.22 -0.55 8.43 7.60 3n3gA1 GLY 69 HA2 -1.09 0.19 0.47 -0.51 4.01 3.07 3n3gA1 GLY 69 HA3 -2.50 0.04 0.27 -0.51 4.01 1.31 3n3gA1 PHE 70 H -0.52 0.28 0.10 -0.55 8.34 7.65 3n3gA1 PHE 70 HA -0.19 0.21 0.87 -0.75 4.62 4.75 3n3gA1 PHE 70 HB2 -0.21 -0.07 0.04 -0.04 3.15 2.88 3n3gA1 PHE 70 HB3 -0.17 -0.06 0.03 -0.04 3.06 2.81 3n3gA1 PHE 70 HD2 -0.25 0.01 -0.06 -0.04 7.28 6.94 3n3gA1 PHE 70 HE2 -0.21 0.16 -0.03 -0.04 7.38 7.26 3n3gA1 PHE 70 HZ -0.16 0.04 -0.04 -0.04 7.32 7.12 3n3gA1 MET 71 H 0.01 0.24 0.12 -0.55 8.47 8.29 3n3gA1 MET 71 HA -0.20 0.13 0.47 -0.75 4.52 4.17 3n3gA1 MET 71 HB2 -0.10 0.04 0.04 -0.04 2.15 2.09 3n3gA1 MET 71 HB3 -0.46 0.06 -0.03 -0.04 2.03 1.56 3n3gA1 MET 71 HG2 -0.06 0.06 -0.07 -0.04 2.63 2.52 3n3gA1 MET 71 HG3 -0.08 0.19 0.08 -0.04 2.56 2.71 3n3gA1 MET 71 HE3 0.00 0.04 -0.21 -0.04 2.10 1.89 3n3gA1 THR 72 H -0.10 0.10 -0.13 -0.55 8.28 7.60 3n3gA1 THR 72 HA -0.42 0.12 0.28 -0.75 4.39 3.62 3n3gA1 THR 72 HB -0.15 0.09 -0.09 -0.04 4.32 4.12 3n3gA1 THR 72 HG23 0.09 0.02 -0.08 -0.04 1.22 1.21 3n3gA1 THR 73 H -0.09 0.05 -0.25 -0.55 8.28 7.44 3n3gA1 THR 73 HA 0.02 0.11 0.43 -0.75 4.39 4.19 3n3gA1 THR 73 HB 0.16 0.07 0.12 -0.04 4.32 4.62 3n3gA1 THR 73 HG23 -0.20 0.00 -0.01 -0.04 1.22 0.97 3n3gA1 ALA 74 H -0.08 0.32 -0.28 -0.55 8.40 7.82 3n3gA1 ALA 74 HA -0.02 0.05 0.57 -0.75 4.34 4.18 3n3gA1 ALA 74 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 3n3gA1 PHE 75 H -0.50 0.55 -0.13 -0.55 8.34 7.71 3n3gA1 PHE 75 HA -0.05 0.02 0.37 -0.75 4.62 4.20 3n3gA1 PHE 75 HB2 -0.55 0.14 0.05 -0.04 3.15 2.75 3n3gA1 PHE 75 HB3 -0.04 -0.01 -0.10 -0.04 3.06 2.87 3n3gA1 PHE 75 HD2 -0.22 -0.04 -0.10 -0.04 7.28 6.87 3n3gA1 PHE 75 HE2 -0.03 0.08 -0.12 -0.04 7.38 7.27 3n3gA1 PHE 75 HZ -0.01 0.02 0.00 -0.04 7.32 7.30 3n3gA1 GLN 76 H -0.04 0.37 -0.29 -0.55 8.47 7.96 3n3gA1 GLN 76 HA 0.21 0.04 0.33 -0.75 4.36 4.18 3n3gA1 GLN 76 HB2 0.28 0.02 0.06 -0.04 2.15 2.47 3n3gA1 GLN 76 HB3 0.24 0.07 0.08 -0.04 2.02 2.37 3n3gA1 GLN 76 HG2 0.22 0.01 -0.03 -0.04 2.40 2.56 3n3gA1 GLN 76 HG3 0.27 -0.01 -0.09 -0.04 2.39 2.52 3n3gA1 GLN 76 HE21 0.09 0.06 -0.02 -0.04 6.97 7.05 3n3gA1 GLN 76 HE22 0.12 -0.02 0.01 -0.04 7.69 7.76 3n3gA1 TYR 77 H -0.12 0.47 -0.22 -0.55 8.29 7.88 3n3gA1 TYR 77 HA -0.49 0.02 0.48 -0.75 4.56 3.81 3n3gA1 TYR 77 HB2 -1.64 -0.05 0.10 -0.04 3.06 1.43 3n3gA1 TYR 77 HB3 -0.46 0.13 0.19 -0.04 2.98 2.80 3n3gA1 TYR 77 HD2 -0.25 0.02 -0.10 -0.04 7.15 6.77 3n3gA1 TYR 77 HE2 -0.12 -0.01 -0.12 -0.04 6.85 6.56 3n3gA1 ILE 78 H -0.00 0.45 -0.23 -0.55 8.25 7.92 3n3gA1 ILE 78 HA -0.37 0.08 0.25 -0.75 4.18 3.38 3n3gA1 ILE 78 HB 0.06 0.13 0.03 -0.04 1.89 2.07 3n3gA1 ILE 78 HG12 0.07 -0.05 -0.14 -0.04 1.49 1.33 3n3gA1 ILE 78 HG13 0.15 0.16 -0.03 -0.04 1.21 1.45 3n3gA1 ILE 78 HG23 -0.01 -0.03 -0.36 -0.04 0.93 0.49 3n3gA1 ILE 78 HD13 0.14 -0.03 -0.19 -0.04 0.88 0.76 3n3gA1 ILE 79 H -0.00 0.45 -0.21 -0.55 8.25 7.94 3n3gA1 ILE 79 HA -0.02 0.22 0.51 -0.75 4.18 4.13 3n3gA1 ILE 79 HB 0.08 0.04 0.13 -0.04 1.89 2.10 3n3gA1 ILE 79 HG12 0.04 0.10 -0.54 -0.04 1.49 1.05 3n3gA1 ILE 79 HG13 0.08 0.04 -0.14 -0.04 1.21 1.15 3n3gA1 ILE 79 HG23 0.03 0.00 -0.15 -0.04 0.93 0.77 3n3gA1 ILE 79 HD13 0.19 -0.05 -0.31 -0.04 0.88 0.67 3n3gA1 ASP 80 H -0.02 0.69 0.02 -0.55 8.40 8.54 3n3gA1 ASP 80 HA -0.01 0.01 0.39 -0.75 4.63 4.27 3n3gA1 ASP 80 HB2 0.06 0.03 0.12 -0.04 2.71 2.87 3n3gA1 ASP 80 HB3 0.07 -0.06 0.01 -0.04 2.70 2.68 3n3gA1 ASN 81 H -0.37 0.65 -0.21 -0.55 8.53 8.06 3n3gA1 ASN 81 HA -0.23 0.01 0.47 -0.75 4.76 4.25 3n3gA1 ASN 81 HB2 -1.15 -0.00 0.07 -0.04 2.88 1.76 3n3gA1 ASN 81 HB3 -0.76 0.06 0.08 -0.04 2.79 2.13 3n3gA1 ASN 81 HD21 -2.67 -0.21 -0.12 -0.04 7.03 4.00 3n3gA1 ASN 81 HD22 -0.93 0.69 0.03 -0.04 7.74 7.49 3n3gA1 LYS 82 H -0.15 0.37 -0.42 -0.55 8.42 7.67 3n3gA1 LYS 82 HA -0.05 0.08 0.35 -0.75 4.32 3.94 3n3gA1 LYS 82 HB2 -0.02 0.13 0.13 -0.04 1.87 2.07 3n3gA1 LYS 82 HB3 -0.00 -0.09 0.23 -0.04 1.79 1.88 3n3gA1 LYS 82 HG2 -0.02 0.06 0.05 -0.04 1.46 1.50 3n3gA1 LYS 82 HG3 -0.04 0.12 -0.25 -0.04 1.46 1.25 3n3gA1 LYS 82 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.60 3n3gA1 LYS 82 HD3 -0.00 -0.05 0.03 -0.04 1.68 1.61 3n3gA1 LYS 82 HE2 -0.01 0.05 0.00 -0.04 2.99 2.99 3n3gA1 LYS 82 HE3 0.00 -0.07 0.01 -0.04 2.99 2.88 3n3gA1 GLY 83 H -0.20 0.25 -0.14 -0.55 8.43 7.79 3n3gA1 GLY 83 HA2 0.02 0.14 0.44 -0.51 4.01 4.10 3n3gA1 GLY 83 HA3 0.11 0.08 0.57 -0.51 4.01 4.27 3n3gA1 ILE 84 H 0.11 0.58 0.30 -0.55 8.25 8.68 3n3gA1 ILE 84 HA 0.21 0.08 0.66 -0.75 4.18 4.37 3n3gA1 ILE 84 HB 0.06 0.04 -0.11 -0.04 1.89 1.84 3n3gA1 ILE 84 HG12 0.05 0.13 -0.05 -0.04 1.49 1.58 3n3gA1 ILE 84 HG13 0.09 -0.08 0.07 -0.04 1.21 1.25 3n3gA1 ILE 84 HG23 0.06 0.01 -0.12 -0.04 0.93 0.84 3n3gA1 ILE 84 HD13 -0.01 0.03 -0.12 -0.04 0.88 0.75 3n3gA1 ASP 85 H 0.31 0.08 0.08 -0.55 8.40 8.32 3n3gA1 ASP 85 HA 0.17 0.29 0.55 -0.75 4.63 4.89 3n3gA1 ASP 85 HB2 0.30 -0.11 0.06 -0.04 2.71 2.92 3n3gA1 ASP 85 HB3 0.20 0.11 0.04 -0.04 2.70 3.01 3n3gA1 SER 86 H 0.10 0.47 0.22 -0.55 8.46 8.71 3n3gA1 SER 86 HA 0.05 0.14 0.69 -0.75 4.49 4.61 3n3gA1 SER 86 HB2 0.03 -0.02 0.14 -0.04 3.95 4.06 3n3gA1 SER 86 HB3 0.05 0.18 0.12 -0.04 3.93 4.24 3n3gA1 ASP 87 H 0.03 0.65 0.07 -0.55 8.40 8.59 3n3gA1 ASP 87 HA 0.03 0.09 0.27 -0.75 4.63 4.26 3n3gA1 ASP 87 HB2 0.02 0.09 -0.50 -0.04 2.71 2.28 3n3gA1 ASP 87 HB3 0.03 0.04 -0.10 -0.04 2.70 2.63 3n3gA1 ALA 88 H 0.02 0.12 -0.18 -0.55 8.40 7.81 3n3gA1 ALA 88 HA 0.01 0.08 0.32 -0.75 4.34 3.99 3n3gA1 ALA 88 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 3n3gA1 SER 89 H -0.05 0.01 -0.34 -0.55 8.46 7.54 3n3gA1 SER 89 HA -0.31 0.13 0.54 -0.75 4.49 4.10 3n3gA1 SER 89 HB2 -1.21 0.01 0.07 -0.04 3.95 2.79 3n3gA1 SER 89 HB3 -0.31 -0.02 0.07 -0.04 3.93 3.63 3n3gA1 TYR 90 H 0.07 0.23 -0.50 -0.55 8.29 7.54 3n3gA1 TYR 90 HA -0.05 0.19 0.68 -0.75 4.56 4.62 3n3gA1 TYR 90 HB2 -0.01 -0.01 -0.24 -0.04 3.06 2.76 3n3gA1 TYR 90 HB3 0.01 -0.10 0.06 -0.04 2.98 2.91 3n3gA1 TYR 90 HD2 0.05 0.08 -0.18 -0.04 7.15 7.06 3n3gA1 TYR 90 HE2 0.07 -0.02 -0.21 -0.04 6.85 6.65 3n3gA1 PRO 91 HA 0.10 0.01 0.37 -0.51 4.44 4.41 3n3gA1 PRO 91 HB2 0.08 0.02 -0.04 -0.04 2.28 2.30 3n3gA1 PRO 91 HB3 0.06 0.07 0.05 -0.04 2.02 2.15 3n3gA1 PRO 91 HG2 0.05 -0.02 -0.08 -0.04 2.03 1.94 3n3gA1 PRO 91 HG3 0.02 0.07 -0.03 -0.04 2.03 2.05 3n3gA1 PRO 91 HD2 0.05 0.08 -0.02 -0.04 3.68 3.75 3n3gA1 PRO 91 HD3 0.01 0.25 -0.41 -0.04 3.65 3.46 3n3gA1 TYR 92 H 0.21 0.12 0.15 -0.55 8.29 8.22 3n3gA1 TYR 92 HA -0.01 -0.02 0.48 -0.75 4.56 4.25 3n3gA1 TYR 92 HB2 0.06 -0.07 0.13 -0.04 3.06 3.14 3n3gA1 TYR 92 HB3 0.11 0.08 0.15 -0.04 2.98 3.28 3n3gA1 TYR 92 HD2 -0.02 0.01 -0.05 -0.04 7.15 7.05 3n3gA1 TYR 92 HE2 -0.07 0.09 -0.02 -0.04 6.85 6.81 3n3gA1 LYS 93 H -0.41 0.04 0.20 -0.55 8.42 7.70 3n3gA1 LYS 93 HA -0.14 0.25 0.82 -0.75 4.32 4.49 3n3gA1 LYS 93 HB2 -0.13 -0.03 -0.02 -0.04 1.87 1.65 3n3gA1 LYS 93 HB3 -0.09 0.03 0.05 -0.04 1.79 1.74 3n3gA1 LYS 93 HG2 -0.01 0.11 -0.25 -0.04 1.46 1.27 3n3gA1 LYS 93 HG3 -0.01 0.01 -0.09 -0.04 1.46 1.33 3n3gA1 LYS 93 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.55 3n3gA1 LYS 93 HD3 -0.02 0.05 -0.10 -0.04 1.68 1.56 3n3gA1 LYS 93 HE2 0.03 0.05 -0.33 -0.04 2.99 2.71 3n3gA1 LYS 93 HE3 0.01 0.00 -0.12 -0.04 2.99 2.84 3n3gA1 ALA 94 H -1.58 -0.04 0.05 -0.55 8.40 6.29 3n3gA1 ALA 94 HA -0.56 -0.02 0.34 -0.75 4.34 3.35 3n3gA1 ALA 94 HB3 -0.12 0.04 0.05 -0.04 1.41 1.34 3n3gA1 MET 95 H -0.23 0.13 -0.16 -0.55 8.47 7.66 3n3gA1 MET 95 HA -0.05 0.06 0.39 -0.75 4.52 4.17 3n3gA1 MET 95 HB2 -0.03 0.00 0.10 -0.04 2.15 2.18 3n3gA1 MET 95 HB3 -0.06 0.17 -0.06 -0.04 2.03 2.04 3n3gA1 MET 95 HG2 -0.09 -0.08 -0.30 -0.04 2.63 2.12 3n3gA1 MET 95 HG3 -0.04 0.04 -0.36 -0.04 2.56 2.16 3n3gA1 MET 95 HE3 -0.02 0.02 -0.01 -0.04 2.10 2.05 3n3gA1 ASP 96 H -0.01 0.16 0.11 -0.55 8.40 8.11 3n3gA1 ASP 96 HA 0.01 0.06 0.61 -0.75 4.63 4.55 3n3gA1 ASP 96 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 3n3gA1 ASP 96 HB3 0.02 0.11 -0.00 -0.04 2.70 2.78 3n3gA1 GLN 97 H 0.02 0.22 0.12 -0.55 8.47 8.29 3n3gA1 GLN 97 HA 0.02 0.15 0.68 -0.75 4.36 4.45 3n3gA1 GLN 97 HB2 0.07 0.08 -0.12 -0.04 2.15 2.14 3n3gA1 GLN 97 HB3 0.03 -0.02 0.08 -0.04 2.02 2.06 3n3gA1 GLN 97 HG2 -0.00 0.07 -0.32 -0.04 2.40 2.11 3n3gA1 GLN 97 HG3 0.00 0.01 -0.47 -0.04 2.39 1.89 3n3gA1 GLN 97 HE21 0.12 0.05 -0.09 -0.04 6.97 7.01 3n3gA1 GLN 97 HE22 0.14 -0.04 -0.11 -0.04 7.69 7.64 3n3gA1 LYS 98 H 0.03 0.10 0.09 -0.55 8.42 8.09 3n3gA1 LYS 98 HA 0.04 0.06 0.55 -0.75 4.32 4.21 3n3gA1 LYS 98 HB2 0.02 -0.02 0.11 -0.04 1.87 1.94 3n3gA1 LYS 98 HB3 0.03 -0.00 0.06 -0.04 1.79 1.83 3n3gA1 LYS 98 HG2 0.04 0.20 -0.10 -0.04 1.46 1.56 3n3gA1 LYS 98 HG3 0.04 -0.04 0.09 -0.04 1.46 1.50 3n3gA1 LYS 98 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 3n3gA1 LYS 98 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 3n3gA1 LYS 98 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 3n3gA1 LYS 98 HE3 0.02 0.09 -0.01 -0.04 2.99 3.05 3n3gA1 CYS 99 H 0.07 0.10 0.18 -0.55 8.50 8.31 3n3gA1 CYS 99 HA 0.17 -0.04 0.32 -0.75 4.58 4.28 3n3gA1 CYS 99 HB2 0.09 0.22 0.15 -0.04 2.97 3.39 3n3gA1 CYS 99 HB3 0.11 -0.01 0.17 -0.04 2.97 3.19 3n3gA1 GLN 100 H 0.31 0.06 0.11 -0.55 8.47 8.40 3n3gA1 GLN 100 HA 0.01 0.22 0.74 -0.75 4.36 4.58 3n3gA1 GLN 100 HB2 -0.57 -0.05 0.00 -0.04 2.15 1.49 3n3gA1 GLN 100 HB3 -0.30 0.00 0.12 -0.04 2.02 1.80 3n3gA1 GLN 100 HG2 -0.07 -0.02 -0.08 -0.04 2.40 2.19 3n3gA1 GLN 100 HG3 -0.00 0.14 -0.50 -0.04 2.39 1.98 3n3gA1 GLN 100 HE21 0.04 -0.09 -0.07 -0.04 6.97 6.81 3n3gA1 GLN 100 HE22 0.07 0.54 -0.05 -0.04 7.69 8.21 3n3gA1 TYR 101 H 0.37 0.02 -0.07 -0.55 8.29 8.06 3n3gA1 TYR 101 HA 0.30 -0.02 0.40 -0.75 4.56 4.47 3n3gA1 TYR 101 HB2 0.27 -0.04 0.05 -0.04 3.06 3.31 3n3gA1 TYR 101 HB3 0.17 0.03 0.00 -0.04 2.98 3.15 3n3gA1 TYR 101 HD2 0.15 -0.08 -0.18 -0.04 7.15 6.99 3n3gA1 TYR 101 HE2 0.06 -0.06 -0.36 -0.04 6.85 6.45 3n3gA1 ASP 102 H -0.45 0.18 0.12 -0.55 8.40 7.71 3n3gA1 ASP 102 HA -0.24 0.16 0.64 -0.75 4.63 4.43 3n3gA1 ASP 102 HB2 -0.08 0.19 -0.11 -0.04 2.71 2.68 3n3gA1 ASP 102 HB3 -0.13 -0.06 0.08 -0.04 2.70 2.54 3n3gA1 SER 103 H -0.22 0.25 0.06 -0.55 8.46 8.00 3n3gA1 SER 103 HA -0.21 0.09 0.29 -0.75 4.49 3.91 3n3gA1 SER 103 HB2 0.05 0.09 0.08 -0.04 3.95 4.13 3n3gA1 SER 103 HB3 0.14 0.08 0.07 -0.04 3.93 4.17 3n3gA1 LYS 104 H -0.26 0.04 -0.37 -0.55 8.42 7.28 3n3gA1 LYS 104 HA -0.15 0.13 0.42 -0.75 4.32 3.96 3n3gA1 LYS 104 HB2 -0.27 0.04 0.10 -0.04 1.87 1.69 3n3gA1 LYS 104 HB3 -0.25 -0.03 0.06 -0.04 1.79 1.53 3n3gA1 LYS 104 HG2 -0.84 -0.06 -0.11 -0.04 1.46 0.42 3n3gA1 LYS 104 HG3 -1.21 0.04 -0.22 -0.04 1.46 0.03 3n3gA1 LYS 104 HD2 -0.28 0.01 -0.01 -0.04 1.69 1.37 3n3gA1 LYS 104 HD3 -0.27 -0.02 -0.01 -0.04 1.68 1.33 3n3gA1 LYS 104 HE2 -0.37 0.01 -0.04 -0.04 2.99 2.56 3n3gA1 LYS 104 HE3 -0.40 0.01 -0.04 -0.04 2.99 2.52 3n3gA1 TYR 105 H -0.18 0.38 -0.40 -0.55 8.29 7.54 3n3gA1 TYR 105 HA -0.02 0.25 0.84 -0.75 4.56 4.88 3n3gA1 TYR 105 HB2 -0.07 0.05 0.08 -0.04 3.06 3.08 3n3gA1 TYR 105 HB3 -0.00 -0.16 0.19 -0.04 2.98 2.96 3n3gA1 TYR 105 HD2 -0.06 0.04 -0.02 -0.04 7.15 7.07 3n3gA1 TYR 105 HE2 -0.05 0.02 -0.03 -0.04 6.85 6.75 3n3gA1 ARG 106 H 0.01 0.45 -0.26 -0.55 8.46 8.10 3n3gA1 ARG 106 HA 0.14 -0.02 0.27 -0.75 4.34 3.98 3n3gA1 ARG 106 HB2 0.11 -0.03 0.11 -0.04 1.90 2.04 3n3gA1 ARG 106 HB3 0.06 0.06 0.11 -0.04 1.80 1.98 3n3gA1 ARG 106 HG2 0.07 -0.04 -0.23 -0.04 1.67 1.44 3n3gA1 ARG 106 HG3 0.13 -0.07 0.13 -0.04 1.67 1.82 3n3gA1 ARG 106 HD2 0.06 0.03 0.05 -0.04 3.22 3.32 3n3gA1 ARG 106 HD3 0.14 0.02 0.14 -0.04 3.22 3.49 3n3gA1 ALA 107 H 0.10 0.53 0.44 -0.55 8.40 8.93 3n3gA1 ALA 107 HA 0.06 0.21 0.86 -0.75 4.34 4.71 3n3gA1 ALA 107 HB3 0.06 -0.03 -0.05 -0.04 1.41 1.35 3n3gA1 ALA 108 H 0.07 0.28 0.29 -0.55 8.40 8.49 3n3gA1 ALA 108 HA 0.03 0.17 0.54 -0.75 4.34 4.33 3n3gA1 ALA 108 HB3 0.03 0.03 -0.04 -0.04 1.41 1.39 3n3gA1 THR 109 H 0.02 0.22 0.15 -0.55 8.28 8.12 3n3gA1 THR 109 HA 0.01 0.11 0.65 -0.75 4.39 4.41 3n3gA1 THR 109 HB 0.00 0.07 -0.01 -0.04 4.32 4.33 3n3gA1 THR 109 HG23 0.02 0.02 -0.18 -0.04 1.22 1.04 3n3gA1 CYS 110 H -0.01 0.33 0.01 -0.55 8.50 8.28 3n3gA1 CYS 110 HA -0.01 0.19 0.71 -0.75 4.58 4.71 3n3gA1 CYS 110 HB2 0.02 -0.02 -0.17 -0.04 2.97 2.76 3n3gA1 CYS 110 HB3 0.03 -0.05 -0.10 -0.04 2.97 2.81 3n3gA1 SER 111 H -0.02 0.49 0.31 -0.55 8.46 8.69 3n3gA1 SER 111 HA -0.00 0.20 0.90 -0.75 4.49 4.83 3n3gA1 SER 111 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.92 3n3gA1 SER 111 HB3 -0.01 0.09 -0.02 -0.04 3.93 3.95 3n3gA1 LYS 112 H -0.02 0.28 0.26 -0.55 8.42 8.39 3n3gA1 LYS 112 HA -0.03 0.10 0.52 -0.75 4.32 4.16 3n3gA1 LYS 112 HB2 -0.13 0.03 0.09 -0.04 1.87 1.81 3n3gA1 LYS 112 HB3 -0.06 0.17 -0.15 -0.04 1.79 1.70 3n3gA1 LYS 112 HG2 -0.04 -0.12 -0.15 -0.04 1.46 1.11 3n3gA1 LYS 112 HG3 -0.09 -0.01 -0.32 -0.04 1.46 1.01 3n3gA1 LYS 112 HD2 -0.04 0.03 -0.12 -0.04 1.69 1.52 3n3gA1 LYS 112 HD3 -0.03 -0.01 -0.12 -0.04 1.68 1.49 3n3gA1 LYS 112 HE2 -0.11 -0.00 -0.18 -0.04 2.99 2.66 3n3gA1 LYS 112 HE3 -0.09 0.03 -0.07 -0.04 2.99 2.81 3n3gA1 TYR 113 H -0.32 0.29 0.20 -0.55 8.29 7.91 3n3gA1 TYR 113 HA -0.31 0.24 0.65 -0.75 4.56 4.39 3n3gA1 TYR 113 HB2 -0.16 0.01 -0.07 -0.04 3.06 2.80 3n3gA1 TYR 113 HB3 -0.21 0.01 -0.10 -0.04 2.98 2.63 3n3gA1 TYR 113 HD2 0.06 -0.00 -0.32 -0.04 7.15 6.85 3n3gA1 TYR 113 HE2 0.06 -0.01 -0.10 -0.04 6.85 6.76 3n3gA1 THR 114 H -0.31 0.60 0.28 -0.55 8.28 8.30 3n3gA1 THR 114 HA -0.20 0.14 0.89 -0.75 4.39 4.46 3n3gA1 THR 114 HB -0.94 0.01 0.08 -0.04 4.32 3.43 3n3gA1 THR 114 HG23 -0.06 0.00 -0.16 -0.04 1.22 0.96 3n3gA1 GLU 115 H -0.01 0.19 0.14 -0.55 8.60 8.37 3n3gA1 GLU 115 HA 0.11 0.00 1.01 -0.75 4.29 4.65 3n3gA1 GLU 115 HB2 0.09 0.00 0.12 -0.04 2.09 2.26 3n3gA1 GLU 115 HB3 0.14 0.00 0.04 -0.04 1.99 2.13 3n3gA1 GLU 115 HG2 0.27 -0.02 -0.11 -0.04 2.34 2.44 3n3gA1 GLU 115 HG3 0.24 -0.06 -0.13 -0.04 2.34 2.35 3n3gA1 LEU 116 H 0.08 0.61 0.19 -0.55 8.37 8.70 3n3gA1 LEU 116 HA 0.05 0.09 0.46 -0.75 4.35 4.19 3n3gA1 LEU 116 HB2 0.02 0.01 0.01 -0.04 1.64 1.64 3n3gA1 LEU 116 HB3 0.03 -0.00 0.03 -0.04 1.64 1.66 3n3gA1 LEU 116 HG 0.12 0.00 -0.19 -0.04 1.64 1.54 3n3gA1 LEU 116 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.76 3n3gA1 LEU 116 HD23 0.20 -0.01 -0.20 -0.04 0.89 0.83 3n3gA1 PRO 117 HA 0.04 0.06 0.54 -0.51 4.44 4.57 3n3gA1 PRO 117 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 3n3gA1 PRO 117 HB3 0.03 0.04 0.12 -0.04 2.02 2.18 3n3gA1 PRO 117 HG2 0.02 -0.07 0.10 -0.04 2.03 2.04 3n3gA1 PRO 117 HG3 0.03 0.06 0.09 -0.04 2.03 2.16 3n3gA1 PRO 117 HD2 0.04 0.04 0.19 -0.04 3.68 3.91 3n3gA1 PRO 117 HD3 0.04 0.18 0.19 -0.04 3.65 4.01 3n3gA1 TYR 118 H 0.11 0.07 0.20 -0.55 8.29 8.12 3n3gA1 TYR 118 HA -0.19 0.27 0.50 -0.75 4.56 4.38 3n3gA1 TYR 118 HB2 -0.17 0.04 0.22 -0.04 3.06 3.11 3n3gA1 TYR 118 HB3 -0.09 -0.06 0.19 -0.04 2.98 2.98 3n3gA1 TYR 118 HD2 -0.42 0.07 -0.04 -0.04 7.15 6.73 3n3gA1 TYR 118 HE2 -0.24 -0.02 -0.00 -0.04 6.85 6.55 3n3gA1 GLY 119 H -0.55 0.80 0.25 -0.55 8.43 8.38 3n3gA1 GLY 119 HA2 -0.38 -0.16 0.10 -0.51 4.01 3.06 3n3gA1 GLY 119 HA3 -0.27 0.06 0.20 -0.51 4.01 3.49 3n3gA1 ARG 120 H -0.09 0.51 -0.28 -0.55 8.46 8.04 3n3gA1 ARG 120 HA 0.01 0.08 0.67 -0.75 4.34 4.34 3n3gA1 ARG 120 HB2 -0.00 0.12 0.15 -0.04 1.90 2.13 3n3gA1 ARG 120 HB3 0.02 -0.17 0.08 -0.04 1.80 1.68 3n3gA1 ARG 120 HG2 0.01 0.25 -0.28 -0.04 1.67 1.60 3n3gA1 ARG 120 HG3 0.02 -0.00 -0.07 -0.04 1.67 1.58 3n3gA1 ARG 120 HD2 0.02 0.01 -0.08 -0.04 3.22 3.13 3n3gA1 ARG 120 HD3 0.03 0.05 -0.04 -0.04 3.22 3.22 3n3gA1 GLU 121 H 0.06 0.29 0.22 -0.55 8.60 8.63 3n3gA1 GLU 121 HA 0.14 0.12 0.40 -0.75 4.29 4.20 3n3gA1 GLU 121 HB2 0.17 0.04 0.14 -0.04 2.09 2.40 3n3gA1 GLU 121 HB3 0.51 0.04 0.09 -0.04 1.99 2.58 3n3gA1 GLU 121 HG2 0.18 0.05 -0.04 -0.04 2.34 2.50 3n3gA1 GLU 121 HG3 0.11 0.16 0.03 -0.04 2.34 2.59 3n3gA1 ASP 122 H 0.07 0.09 -0.08 -0.55 8.40 7.93 3n3gA1 ASP 122 HA 0.05 0.16 0.63 -0.75 4.63 4.72 3n3gA1 ASP 122 HB2 0.02 0.11 0.02 -0.04 2.71 2.82 3n3gA1 ASP 122 HB3 0.02 0.03 0.08 -0.04 2.70 2.80 3n3gA1 VAL 123 H 0.04 0.09 -0.20 -0.55 8.24 7.62 3n3gA1 VAL 123 HA 0.05 0.12 0.48 -0.75 4.13 4.02 3n3gA1 VAL 123 HB 0.03 0.13 0.10 -0.04 2.12 2.34 3n3gA1 VAL 123 HG13 0.05 0.01 -0.04 -0.04 0.97 0.95 3n3gA1 VAL 123 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 3n3gA1 LEU 124 H 0.04 0.32 -0.20 -0.55 8.37 7.98 3n3gA1 LEU 124 HA -0.01 0.08 0.45 -0.75 4.35 4.12 3n3gA1 LEU 124 HB2 -0.15 0.06 0.07 -0.04 1.64 1.57 3n3gA1 LEU 124 HB3 -0.08 0.01 0.13 -0.04 1.64 1.65 3n3gA1 LEU 124 HG -0.75 0.01 -0.20 -0.04 1.64 0.67 3n3gA1 LEU 124 HD13 -0.19 0.00 0.01 -0.04 0.93 0.72 3n3gA1 LEU 124 HD23 -1.02 -0.02 -0.11 -0.04 0.89 -0.30 3n3gA1 LYS 125 H 0.24 0.39 -0.24 -0.55 8.42 8.25 3n3gA1 LYS 125 HA 0.29 0.00 0.33 -0.75 4.32 4.19 3n3gA1 LYS 125 HB2 0.00 0.01 0.14 -0.04 1.87 1.99 3n3gA1 LYS 125 HB3 -0.02 0.10 0.13 -0.04 1.79 1.96 3n3gA1 LYS 125 HG2 -0.30 0.03 -0.22 -0.04 1.46 0.93 3n3gA1 LYS 125 HG3 -1.32 -0.05 -0.03 -0.04 1.46 0.03 3n3gA1 LYS 125 HD2 -0.37 -0.09 -0.04 -0.04 1.69 1.15 3n3gA1 LYS 125 HD3 -0.16 -0.01 -0.05 -0.04 1.68 1.42 3n3gA1 LYS 125 HE2 -0.08 0.07 -0.16 -0.04 2.99 2.77 3n3gA1 LYS 125 HE3 -0.41 0.02 -0.10 -0.04 2.99 2.47 3n3gA1 GLU 126 H 0.07 0.43 -0.26 -0.55 8.60 8.30 3n3gA1 GLU 126 HA 0.09 0.06 0.42 -0.75 4.29 4.10 3n3gA1 GLU 126 HB2 0.05 0.05 0.12 -0.04 2.09 2.27 3n3gA1 GLU 126 HB3 0.06 0.08 0.11 -0.04 1.99 2.19 3n3gA1 GLU 126 HG2 0.05 -0.01 -0.12 -0.04 2.34 2.22 3n3gA1 GLU 126 HG3 0.05 0.02 0.02 -0.04 2.34 2.39 3n3gA1 ALA 127 H 0.07 0.46 -0.22 -0.55 8.40 8.17 3n3gA1 ALA 127 HA -0.04 0.01 0.45 -0.75 4.34 4.01 3n3gA1 ALA 127 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 3n3gA1 VAL 128 H 0.18 0.51 -0.13 -0.55 8.24 8.25 3n3gA1 VAL 128 HA 0.21 0.28 0.38 -0.75 4.13 4.25 3n3gA1 VAL 128 HB 0.55 0.07 0.05 -0.04 2.12 2.76 3n3gA1 VAL 128 HG13 0.56 -0.03 -0.31 -0.04 0.97 1.15 3n3gA1 VAL 128 HG23 0.24 0.02 0.00 -0.04 0.95 1.18 3n3gA1 ALA 129 H 0.33 0.52 -0.19 -0.55 8.40 8.51 3n3gA1 ALA 129 HA 0.22 -0.03 0.34 -0.75 4.34 4.11 3n3gA1 ALA 129 HB3 0.23 -0.00 0.06 -0.04 1.41 1.66 3n3gA1 ASN 130 H 0.16 0.34 -0.22 -0.55 8.53 8.27 3n3gA1 ASN 130 HA 0.14 0.16 0.58 -0.75 4.76 4.89 3n3gA1 ASN 130 HB2 0.06 0.10 0.06 -0.04 2.88 3.06 3n3gA1 ASN 130 HB3 0.06 -0.06 -0.01 -0.04 2.79 2.74 3n3gA1 ASN 130 HD21 0.05 -0.04 -0.02 -0.04 7.03 6.98 3n3gA1 ASN 130 HD22 0.05 -0.03 -0.03 -0.04 7.74 7.69 3n3gA1 LYS 131 H 0.04 0.50 0.08 -0.55 8.42 8.48 3n3gA1 LYS 131 HA -0.07 0.13 0.89 -0.75 4.32 4.51 3n3gA1 LYS 131 HB2 -0.51 0.12 0.17 -0.04 1.87 1.62 3n3gA1 LYS 131 HB3 -0.67 -0.04 -0.00 -0.04 1.79 1.04 3n3gA1 LYS 131 HG2 -0.09 -0.06 -0.19 -0.04 1.46 1.09 3n3gA1 LYS 131 HG3 -0.29 -0.08 -0.04 -0.04 1.46 1.01 3n3gA1 LYS 131 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 3n3gA1 LYS 131 HD3 -0.04 0.11 -0.02 -0.04 1.68 1.70 3n3gA1 LYS 131 HE2 0.03 0.02 -0.08 -0.04 2.99 2.92 3n3gA1 LYS 131 HE3 0.08 -0.05 -0.07 -0.04 2.99 2.90 3n3gA1 GLY 132 H -0.15 0.44 0.20 -0.55 8.43 8.38 3n3gA1 GLY 132 HA2 -1.77 0.01 0.29 -0.51 4.01 2.04 3n3gA1 GLY 132 HA3 -0.71 0.12 0.57 -0.51 4.01 3.48 3n3gA1 PRO 133 HA -0.14 0.18 0.72 -0.51 4.44 4.70 3n3gA1 PRO 133 HB2 -0.15 -0.02 0.01 -0.04 2.28 2.07 3n3gA1 PRO 133 HB3 -0.06 -0.01 0.00 -0.04 2.02 1.91 3n3gA1 PRO 133 HG2 -0.25 0.08 0.09 -0.04 2.03 1.91 3n3gA1 PRO 133 HG3 -0.35 -0.06 0.12 -0.04 2.03 1.70 3n3gA1 PRO 133 HD2 -0.73 0.12 0.26 -0.04 3.68 3.29 3n3gA1 PRO 133 HD3 -2.21 0.11 0.18 -0.04 3.65 1.70 3n3gA1 VAL 134 H -0.00 0.39 0.35 -0.55 8.24 8.43 3n3gA1 VAL 134 HA 0.06 0.20 0.91 -0.75 4.13 4.55 3n3gA1 VAL 134 HB -0.02 -0.10 0.15 -0.04 2.12 2.11 3n3gA1 VAL 134 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 3n3gA1 VAL 134 HG23 -0.01 0.06 -0.19 -0.04 0.95 0.76 3n3gA1 SER 135 H 0.14 0.45 0.41 -0.55 8.46 8.91 3n3gA1 SER 135 HA 0.03 0.14 0.85 -0.75 4.49 4.76 3n3gA1 SER 135 HB2 0.21 0.02 0.19 -0.04 3.95 4.33 3n3gA1 SER 135 HB3 0.05 -0.10 0.03 -0.04 3.93 3.87 3n3gA1 VAL 136 H -0.02 0.68 0.45 -0.55 8.24 8.80 3n3gA1 VAL 136 HA 0.02 0.23 0.75 -0.75 4.13 4.37 3n3gA1 VAL 136 HB -0.08 0.20 0.09 -0.04 2.12 2.29 3n3gA1 VAL 136 HG13 -0.13 -0.01 -0.20 -0.04 0.97 0.59 3n3gA1 VAL 136 HG23 -0.07 -0.05 -0.24 -0.04 0.95 0.56 3n3gA1 GLY 137 H 0.05 0.21 0.14 -0.55 8.43 8.28 3n3gA1 GLY 137 HA2 -0.04 0.21 0.87 -0.51 4.01 4.54 3n3gA1 GLY 137 HA3 0.04 -0.03 0.29 -0.51 4.01 3.80 3n3gA1 VAL 138 H -0.05 0.64 0.33 -0.55 8.24 8.62 3n3gA1 VAL 138 HA -0.01 0.36 0.63 -0.75 4.13 4.36 3n3gA1 VAL 138 HB -0.03 0.07 -0.05 -0.04 2.12 2.07 3n3gA1 VAL 138 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 3n3gA1 VAL 138 HG23 -0.10 -0.01 -0.21 -0.04 0.95 0.59 3n3gA1 ASP 139 H -0.01 0.85 0.19 -0.55 8.40 8.88 3n3gA1 ASP 139 HA -0.02 0.02 0.87 -0.75 4.63 4.75 3n3gA1 ASP 139 HB2 0.04 0.21 -0.07 -0.04 2.71 2.84 3n3gA1 ASP 139 HB3 0.03 -0.03 0.26 -0.04 2.70 2.92 3n3gA1 ALA 140 H -0.15 0.21 0.02 -0.55 8.40 7.93 3n3gA1 ALA 140 HA -0.73 0.19 0.74 -0.75 4.34 3.78 3n3gA1 ALA 140 HB3 -1.00 0.02 -0.04 -0.04 1.41 0.36 3n3gA1 ARG 141 H -0.06 0.10 -0.23 -0.55 8.46 7.71 3n3gA1 ARG 141 HA 0.08 0.18 0.47 -0.75 4.34 4.31 3n3gA1 ARG 141 HB2 -0.17 -0.02 0.11 -0.04 1.90 1.78 3n3gA1 ARG 141 HB3 -0.17 0.05 0.20 -0.04 1.80 1.84 3n3gA1 ARG 141 HG2 0.00 0.06 -0.02 -0.04 1.67 1.67 3n3gA1 ARG 141 HG3 -0.03 -0.10 -0.04 -0.04 1.67 1.45 3n3gA1 ARG 141 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.19 3n3gA1 ARG 141 HD3 -0.05 0.00 0.02 -0.04 3.22 3.15 3n3gA1 HIS 142 H 0.30 0.41 -0.41 -0.55 8.41 8.17 3n3gA1 HIS 142 HA 0.13 0.26 0.70 -0.75 4.63 4.97 3n3gA1 HIS 142 HB2 0.28 -0.08 -0.07 -0.04 3.26 3.36 3n3gA1 HIS 142 HB3 0.19 -0.04 0.01 -0.04 3.20 3.32 3n3gA1 HIS 142 HD2 0.09 -0.01 -0.36 -0.04 6.97 6.64 3n3gA1 HIS 142 HE1 0.03 0.17 -0.03 -0.04 7.75 7.88 3n3gA1 PRO 143 HA 0.11 0.10 0.46 -0.51 4.44 4.60 3n3gA1 PRO 143 HB2 0.13 0.04 -0.01 -0.04 2.28 2.39 3n3gA1 PRO 143 HB3 0.03 0.08 0.08 -0.04 2.02 2.18 3n3gA1 PRO 143 HG2 0.07 0.08 0.08 -0.04 2.03 2.21 3n3gA1 PRO 143 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 3n3gA1 PRO 143 HD2 0.19 0.09 0.20 -0.04 3.68 4.13 3n3gA1 PRO 143 HD3 0.07 0.22 0.14 -0.04 3.65 4.04 3n3gA1 SER 144 H 0.32 0.11 -0.28 -0.55 8.46 8.06 3n3gA1 SER 144 HA 0.29 0.11 0.34 -0.75 4.49 4.47 3n3gA1 SER 144 HB2 0.39 0.07 -0.03 -0.04 3.95 4.33 3n3gA1 SER 144 HB3 0.24 0.03 0.05 -0.04 3.93 4.20 3n3gA1 PHE 145 H 0.61 0.28 -0.36 -0.55 8.34 8.32 3n3gA1 PHE 145 HA -0.20 0.05 0.42 -0.75 4.62 4.13 3n3gA1 PHE 145 HB2 0.18 -0.08 0.05 -0.04 3.15 3.25 3n3gA1 PHE 145 HB3 0.28 0.18 0.11 -0.04 3.06 3.59 3n3gA1 PHE 145 HD2 -0.30 0.02 -0.14 -0.04 7.28 6.82 3n3gA1 PHE 145 HE2 -0.96 -0.02 -0.11 -0.04 7.38 6.25 3n3gA1 PHE 145 HZ -0.41 -0.02 -0.14 -0.04 7.32 6.71 3n3gA1 PHE 146 H 0.90 0.21 -0.06 -0.55 8.34 8.84 3n3gA1 PHE 146 HA 0.67 0.02 0.45 -0.75 4.62 5.00 3n3gA1 PHE 146 HB2 0.21 0.11 0.18 -0.04 3.15 3.61 3n3gA1 PHE 146 HB3 0.16 0.00 0.01 -0.04 3.06 3.19 3n3gA1 PHE 146 HD2 0.11 0.06 0.04 -0.04 7.28 7.45 3n3gA1 PHE 146 HE2 -0.09 0.04 0.01 -0.04 7.38 7.30 3n3gA1 PHE 146 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.20 3n3gA1 LEU 147 H 0.36 0.36 -0.25 -0.55 8.37 8.29 3n3gA1 LEU 147 HA 0.16 0.11 0.41 -0.75 4.35 4.27 3n3gA1 LEU 147 HB2 0.19 -0.01 0.01 -0.04 1.64 1.79 3n3gA1 LEU 147 HB3 0.11 -0.04 0.09 -0.04 1.64 1.76 3n3gA1 LEU 147 HG 0.19 0.05 -0.01 -0.04 1.64 1.83 3n3gA1 LEU 147 HD13 0.10 -0.03 -0.08 -0.04 0.93 0.87 3n3gA1 LEU 147 HD23 0.10 0.00 -0.05 -0.04 0.89 0.90 3n3gA1 TYR 148 H 0.20 0.22 -0.55 -0.55 8.29 7.60 3n3gA1 TYR 148 HA 0.01 -0.07 0.39 -0.75 4.56 4.13 3n3gA1 TYR 148 HB2 -0.18 0.02 0.13 -0.04 3.06 2.99 3n3gA1 TYR 148 HB3 -0.43 0.14 0.10 -0.04 2.98 2.75 3n3gA1 TYR 148 HD2 -0.29 0.00 -0.11 -0.04 7.15 6.71 3n3gA1 TYR 148 HE2 -0.07 0.09 -0.23 -0.04 6.85 6.60 3n3gA1 ARG 149 H -0.56 -0.01 0.24 -0.55 8.46 7.59 3n3gA1 ARG 149 HA -0.42 0.26 1.02 -0.75 4.34 4.44 3n3gA1 ARG 149 HB2 -0.22 -0.07 0.11 -0.04 1.90 1.68 3n3gA1 ARG 149 HB3 -0.20 -0.02 -0.00 -0.04 1.80 1.54 3n3gA1 ARG 149 HG2 -0.11 0.20 -0.05 -0.04 1.67 1.67 3n3gA1 ARG 149 HG3 -0.09 -0.07 0.01 -0.04 1.67 1.49 3n3gA1 ARG 149 HD2 -0.16 0.16 0.01 -0.04 3.22 3.18 3n3gA1 ARG 149 HD3 -0.06 -0.02 -0.03 -0.04 3.22 3.07 3n3gA1 SER 150 H -0.69 0.17 0.21 -0.55 8.46 7.60 3n3gA1 SER 150 HA -0.34 0.09 0.48 -0.75 4.49 3.97 3n3gA1 SER 150 HB2 -0.11 -0.07 0.07 -0.04 3.95 3.80 3n3gA1 SER 150 HB3 -0.18 0.21 -0.14 -0.04 3.93 3.78 3n3gA1 GLY 151 H -0.02 0.11 0.12 -0.55 8.43 8.10 3n3gA1 GLY 151 HA2 0.02 0.02 0.30 -0.51 4.01 3.83 3n3gA1 GLY 151 HA3 0.05 0.14 0.57 -0.51 4.01 4.27 3n3gA1 VAL 152 H 0.10 0.16 0.11 -0.55 8.24 8.06 3n3gA1 VAL 152 HA 0.12 0.18 0.64 -0.75 4.13 4.32 3n3gA1 VAL 152 HB 0.09 -0.01 0.05 -0.04 2.12 2.21 3n3gA1 VAL 152 HG13 0.15 0.01 -0.35 -0.04 0.97 0.75 3n3gA1 VAL 152 HG23 0.14 -0.00 -0.17 -0.04 0.95 0.87 3n3gA1 TYR 153 H 0.21 0.95 0.37 -0.55 8.29 9.28 3n3gA1 TYR 153 HA 0.18 0.07 0.48 -0.75 4.56 4.53 3n3gA1 TYR 153 HB2 -0.35 0.04 0.02 -0.04 3.06 2.73 3n3gA1 TYR 153 HB3 -0.05 -0.05 0.15 -0.04 2.98 2.99 3n3gA1 TYR 153 HD2 0.21 0.00 -0.11 -0.04 7.15 7.20 3n3gA1 TYR 153 HE2 0.24 0.01 -0.31 -0.04 6.85 6.75 3n3gA1 TYR 154 H -0.12 0.29 0.17 -0.55 8.29 8.09 3n3gA1 TYR 154 HA -0.35 0.05 0.62 -0.75 4.56 4.12 3n3gA1 TYR 154 HB2 -0.20 0.05 -0.10 -0.04 3.06 2.77 3n3gA1 TYR 154 HB3 -0.14 0.03 0.10 -0.04 2.98 2.93 3n3gA1 TYR 154 HD2 -0.33 -0.02 -0.12 -0.04 7.15 6.65 3n3gA1 TYR 154 HE2 -0.09 0.01 -0.06 -0.04 6.85 6.68 3n3gA1 GLU 155 H -0.20 0.20 0.03 -0.55 8.60 8.08 3n3gA1 GLU 155 HA -0.17 0.24 0.86 -0.75 4.29 4.47 3n3gA1 GLU 155 HB2 -0.26 0.04 -0.09 -0.04 2.09 1.74 3n3gA1 GLU 155 HB3 -0.20 0.01 0.11 -0.04 1.99 1.87 3n3gA1 GLU 155 HG2 -0.17 0.00 -0.10 -0.04 2.34 2.03 3n3gA1 GLU 155 HG3 -0.40 -0.12 -0.18 -0.04 2.34 1.59 3n3gA1 PRO 156 HA -0.10 0.13 0.46 -0.51 4.44 4.42 3n3gA1 PRO 156 HB2 0.06 0.06 0.03 -0.04 2.28 2.39 3n3gA1 PRO 156 HB3 0.21 0.05 0.10 -0.04 2.02 2.33 3n3gA1 PRO 156 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 3n3gA1 PRO 156 HG3 0.12 0.08 0.07 -0.04 2.03 2.25 3n3gA1 PRO 156 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 3n3gA1 PRO 156 HD3 0.10 0.25 0.08 -0.04 3.65 4.04 3n3gA1 SER 157 H -0.13 0.02 -0.30 -0.55 8.46 7.50 3n3gA1 SER 157 HA -0.03 0.23 0.78 -0.75 4.49 4.71 3n3gA1 SER 157 HB2 -0.13 -0.07 -0.00 -0.04 3.95 3.71 3n3gA1 SER 157 HB3 0.05 0.03 0.13 -0.04 3.93 4.10 3n3gA1 CYS 158 H -0.26 0.39 -0.32 -0.55 8.50 7.76 3n3gA1 CYS 158 HA -0.24 0.01 0.47 -0.75 4.58 4.06 3n3gA1 CYS 158 HB2 -0.43 0.27 0.23 -0.04 2.97 3.00 3n3gA1 CYS 158 HB3 -0.44 -0.14 0.06 -0.04 2.97 2.41 3n3gA1 THR 159 H 0.07 0.11 0.22 -0.55 8.28 8.13 3n3gA1 THR 159 HA 0.01 0.26 0.85 -0.75 4.39 4.76 3n3gA1 THR 159 HB 0.05 -0.06 0.17 -0.04 4.32 4.45 3n3gA1 THR 159 HG23 0.09 0.06 -0.06 -0.04 1.22 1.26 3n3gA1 GLN 160 H 0.05 0.21 0.13 -0.55 8.47 8.31 3n3gA1 GLN 160 HA 0.03 0.09 0.62 -0.75 4.36 4.34 3n3gA1 GLN 160 HB2 0.11 0.03 0.09 -0.04 2.15 2.33 3n3gA1 GLN 160 HB3 0.15 -0.00 0.16 -0.04 2.02 2.28 3n3gA1 GLN 160 HG2 0.08 0.02 0.05 -0.04 2.40 2.51 3n3gA1 GLN 160 HG3 0.02 0.04 0.11 -0.04 2.39 2.52 3n3gA1 GLN 160 HE21 0.05 0.08 0.05 -0.04 6.97 7.10 3n3gA1 GLN 160 HE22 0.07 -0.01 0.06 -0.04 7.69 7.77 3n3gA1 ASN 161 H 0.07 0.01 -0.29 -0.55 8.53 7.78 3n3gA1 ASN 161 HA 0.14 0.13 0.75 -0.75 4.76 5.03 3n3gA1 ASN 161 HB2 0.06 -0.06 0.10 -0.04 2.88 2.94 3n3gA1 ASN 161 HB3 0.05 0.08 -0.05 -0.04 2.79 2.83 3n3gA1 ASN 161 HD21 0.06 0.05 -0.02 -0.04 7.03 7.07 3n3gA1 ASN 161 HD22 0.06 -0.07 0.01 -0.04 7.74 7.70 3n3gA1 VAL 162 H 0.16 0.18 0.07 -0.55 8.24 8.10 3n3gA1 VAL 162 HA 0.03 0.07 -0.06 -0.75 4.13 3.42 3n3gA1 VAL 162 HB 0.05 -0.14 -0.31 -0.04 2.12 1.68 3n3gA1 VAL 162 HG13 0.12 0.09 -0.22 -0.04 0.97 0.93 3n3gA1 VAL 162 HG23 0.18 0.00 -0.05 -0.04 0.95 1.05 3n3gA1 ASN 163 H -0.01 0.62 0.33 -0.55 8.53 8.93 3n3gA1 ASN 163 HA -0.04 0.17 0.74 -0.75 4.76 4.87 3n3gA1 ASN 163 HB2 -0.01 0.01 0.16 -0.04 2.88 3.00 3n3gA1 ASN 163 HB3 -0.02 0.10 -0.12 -0.04 2.79 2.71 3n3gA1 ASN 163 HD21 -0.03 -0.19 0.09 -0.04 7.03 6.86 3n3gA1 ASN 163 HD22 -0.01 0.13 -0.09 -0.04 7.74 7.72 3n3gA1 HIS 164 H -0.00 0.21 0.24 -0.55 8.41 8.31 3n3gA1 HIS 164 HA -0.05 0.10 0.84 -0.75 4.63 4.76 3n3gA1 HIS 164 HB2 -0.15 0.04 -0.22 -0.04 3.26 2.90 3n3gA1 HIS 164 HB3 -0.27 -0.01 0.02 -0.04 3.20 2.89 3n3gA1 HIS 164 HD2 -0.48 -0.02 -0.22 -0.04 6.97 6.21 3n3gA1 HIS 164 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.64 3n3gA1 GLY 165 H -0.30 0.06 0.08 -0.55 8.43 7.73 3n3gA1 GLY 165 HA2 -0.15 0.26 0.76 -0.51 4.01 4.38 3n3gA1 GLY 165 HA3 -0.13 -0.08 0.20 -0.51 4.01 3.48 3n3gA1 VAL 166 H -0.14 0.87 0.44 -0.55 8.24 8.86 3n3gA1 VAL 166 HA -0.20 0.13 0.71 -0.75 4.13 4.02 3n3gA1 VAL 166 HB -0.10 0.07 0.05 -0.04 2.12 2.09 3n3gA1 VAL 166 HG13 -0.27 -0.04 -0.27 -0.04 0.97 0.34 3n3gA1 VAL 166 HG23 -0.05 -0.00 -0.24 -0.04 0.95 0.61 3n3gA1 LEU 167 H -0.05 0.49 0.24 -0.55 8.37 8.51 3n3gA1 LEU 167 HA 0.00 0.22 1.04 -0.75 4.35 4.86 3n3gA1 LEU 167 HB2 -0.01 -0.01 -0.10 -0.04 1.64 1.47 3n3gA1 LEU 167 HB3 0.01 -0.02 0.13 -0.04 1.64 1.71 3n3gA1 LEU 167 HG 0.04 0.04 -0.44 -0.04 1.64 1.24 3n3gA1 LEU 167 HD13 0.02 0.06 -0.37 -0.04 0.93 0.60 3n3gA1 LEU 167 HD23 0.03 -0.00 -0.18 -0.04 0.89 0.69 3n3gA1 VAL 168 H 0.02 0.72 0.30 -0.55 8.24 8.73 3n3gA1 VAL 168 HA 0.16 0.17 0.91 -0.75 4.13 4.62 3n3gA1 VAL 168 HB 0.01 0.02 0.29 -0.04 2.12 2.39 3n3gA1 VAL 168 HG13 0.31 -0.02 0.02 -0.04 0.97 1.24 3n3gA1 VAL 168 HG23 -0.13 -0.01 -0.03 -0.04 0.95 0.73 3n3gA1 VAL 169 H 0.25 0.69 0.40 -0.55 8.24 9.02 3n3gA1 VAL 169 HA 0.20 0.21 0.90 -0.75 4.13 4.69 3n3gA1 VAL 169 HB 0.27 -0.13 0.14 -0.04 2.12 2.36 3n3gA1 VAL 169 HG13 0.17 0.04 -0.16 -0.04 0.97 0.98 3n3gA1 VAL 169 HG23 0.28 0.01 -0.15 -0.04 0.95 1.05 3n3gA1 GLY 170 H 0.37 0.25 0.12 -0.55 8.43 8.62 3n3gA1 GLY 170 HA2 0.23 0.07 0.25 -0.51 4.01 4.05 3n3gA1 GLY 170 HA3 0.16 0.16 0.54 -0.51 4.01 4.35 3n3gA1 TYR 171 H -0.27 0.52 0.43 -0.55 8.29 8.42 3n3gA1 TYR 171 HA 0.02 -0.03 0.53 -0.75 4.56 4.33 3n3gA1 TYR 171 HB2 -0.52 0.14 0.28 -0.04 3.06 2.93 3n3gA1 TYR 171 HB3 0.03 0.00 0.11 -0.04 2.98 3.08 3n3gA1 TYR 171 HD2 0.02 0.03 -0.25 -0.04 7.15 6.92 3n3gA1 TYR 171 HE2 0.02 0.14 -0.29 -0.04 6.85 6.67 3n3gA1 GLY 172 H -0.72 0.52 0.30 -0.55 8.43 7.98 3n3gA1 GLY 172 HA2 -0.23 0.27 0.42 -0.51 4.01 3.96 3n3gA1 GLY 172 HA3 -0.44 0.01 0.53 -0.51 4.01 3.60 3n3gA1 ASP 173 H -0.19 0.27 0.14 -0.55 8.40 8.07 3n3gA1 ASP 173 HA -0.16 0.27 0.53 -0.75 4.63 4.51 3n3gA1 ASP 173 HB2 -0.05 -0.07 -0.52 -0.04 2.71 2.04 3n3gA1 ASP 173 HB3 -0.14 0.12 -0.30 -0.04 2.70 2.33 3n3gA1 LEU 174 H 0.17 0.86 0.06 -0.55 8.37 8.91 3n3gA1 LEU 174 HA 0.12 0.13 0.81 -0.75 4.35 4.65 3n3gA1 LEU 174 HB2 0.15 0.00 -0.06 -0.04 1.64 1.69 3n3gA1 LEU 174 HB3 0.12 0.04 0.14 -0.04 1.64 1.90 3n3gA1 LEU 174 HG 0.04 0.03 -0.10 -0.04 1.64 1.57 3n3gA1 LEU 174 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 3n3gA1 LEU 174 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 3n3gA1 ASN 175 H 0.03 0.21 0.01 -0.55 8.53 8.24 3n3gA1 ASN 175 HA 0.01 0.06 0.30 -0.75 4.76 4.37 3n3gA1 ASN 175 HB2 0.01 0.12 0.04 -0.04 2.88 3.01 3n3gA1 ASN 175 HB3 0.00 0.03 0.18 -0.04 2.79 2.97 3n3gA1 ASN 175 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 3n3gA1 ASN 175 HD22 0.01 0.03 -0.10 -0.04 7.74 7.64 3n3gA1 GLY 176 H -0.00 0.07 -0.34 -0.55 8.43 7.61 3n3gA1 GLY 176 HA2 -0.03 0.01 0.23 -0.51 4.01 3.71 3n3gA1 GLY 176 HA3 -0.02 0.15 0.40 -0.51 4.01 4.03 3n3gA1 LYS 177 H 0.01 0.52 -0.68 -0.55 8.42 7.73 3n3gA1 LYS 177 HA -0.02 0.07 0.62 -0.75 4.32 4.24 3n3gA1 LYS 177 HB2 0.01 0.07 0.10 -0.04 1.87 2.01 3n3gA1 LYS 177 HB3 0.06 -0.03 0.17 -0.04 1.79 1.95 3n3gA1 LYS 177 HG2 0.05 0.02 -0.18 -0.04 1.46 1.30 3n3gA1 LYS 177 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 3n3gA1 LYS 177 HD2 0.04 -0.05 0.03 -0.04 1.69 1.67 3n3gA1 LYS 177 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 3n3gA1 LYS 177 HE2 -0.06 -0.00 0.01 -0.04 2.99 2.90 3n3gA1 LYS 177 HE3 -0.02 0.04 0.03 -0.04 2.99 3.00 3n3gA1 GLU 178 H -0.05 0.18 0.23 -0.55 8.60 8.41 3n3gA1 GLU 178 HA -0.18 0.18 0.52 -0.75 4.29 4.05 3n3gA1 GLU 178 HB2 -0.13 0.08 0.16 -0.04 2.09 2.15 3n3gA1 GLU 178 HB3 -0.27 -0.00 0.05 -0.04 1.99 1.72 3n3gA1 GLU 178 HG2 -0.15 0.01 -0.05 -0.04 2.34 2.11 3n3gA1 GLU 178 HG3 -0.10 0.11 0.08 -0.04 2.34 2.40 3n3gA1 TYR 179 H -0.54 0.67 0.33 -0.55 8.29 8.20 3n3gA1 TYR 179 HA -0.07 0.18 0.72 -0.75 4.56 4.63 3n3gA1 TYR 179 HB2 0.09 -0.01 -0.16 -0.04 3.06 2.93 3n3gA1 TYR 179 HB3 0.03 0.02 -0.40 -0.04 2.98 2.60 3n3gA1 TYR 179 HD2 0.05 0.05 -0.59 -0.04 7.15 6.62 3n3gA1 TYR 179 HE2 0.02 0.04 -0.51 -0.04 6.85 6.36 3n3gA1 TRP 180 H 0.35 0.78 0.27 -0.55 7.97 8.83 3n3gA1 TRP 180 HA 0.24 0.19 0.89 -0.75 4.62 5.19 3n3gA1 TRP 180 HB2 0.17 -0.04 0.11 -0.04 3.23 3.43 3n3gA1 TRP 180 HB3 0.16 0.05 0.02 -0.04 3.23 3.42 3n3gA1 TRP 180 HD1 0.13 0.19 -0.16 -0.04 7.22 7.34 3n3gA1 TRP 180 HE1 0.05 -0.21 0.04 -0.04 10.20 10.04 3n3gA1 TRP 180 HE3 0.20 0.16 0.10 -0.04 7.59 8.01 3n3gA1 TRP 180 HZ2 -0.03 -0.15 0.05 -0.04 7.44 7.26 3n3gA1 TRP 180 HZ3 0.05 0.07 -0.14 -0.04 7.13 7.07 3n3gA1 TRP 180 HH2 -0.11 0.06 -0.04 -0.04 7.19 7.07 3n3gA1 LEU 181 H 0.49 0.61 0.00 -0.55 8.37 8.92 3n3gA1 LEU 181 HA 0.26 0.12 0.74 -0.75 4.35 4.71 3n3gA1 LEU 181 HB2 0.35 0.01 -0.18 -0.04 1.64 1.78 3n3gA1 LEU 181 HB3 0.28 -0.08 -0.04 -0.04 1.64 1.76 3n3gA1 LEU 181 HG 0.18 -0.01 -0.31 -0.04 1.64 1.46 3n3gA1 LEU 181 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 3n3gA1 LEU 181 HD23 0.02 0.01 -0.13 -0.04 0.89 0.75 3n3gA1 VAL 182 H 0.22 0.56 0.25 -0.55 8.24 8.72 3n3gA1 VAL 182 HA 0.17 0.26 0.96 -0.75 4.13 4.77 3n3gA1 VAL 182 HB 0.10 0.06 0.15 -0.04 2.12 2.38 3n3gA1 VAL 182 HG13 0.02 -0.02 -0.30 -0.04 0.97 0.62 3n3gA1 VAL 182 HG23 0.19 0.00 -0.24 -0.04 0.95 0.86 3n3gA1 LYS 183 H 0.12 0.69 0.36 -0.55 8.42 9.03 3n3gA1 LYS 183 HA -0.46 0.14 0.83 -0.75 4.32 4.08 3n3gA1 LYS 183 HB2 0.18 -0.03 0.08 -0.04 1.87 2.06 3n3gA1 LYS 183 HB3 -0.01 -0.06 0.18 -0.04 1.79 1.86 3n3gA1 LYS 183 HG2 -0.24 0.16 -0.12 -0.04 1.46 1.22 3n3gA1 LYS 183 HG3 -0.54 0.02 0.01 -0.04 1.46 0.90 3n3gA1 LYS 183 HD2 0.09 -0.02 -0.05 -0.04 1.69 1.67 3n3gA1 LYS 183 HD3 -0.02 -0.07 -0.06 -0.04 1.68 1.49 3n3gA1 LYS 183 HE2 -0.09 -0.10 -0.09 -0.04 2.99 2.67 3n3gA1 LYS 183 HE3 0.05 0.12 -0.19 -0.04 2.99 2.92 3n3gA1 ASN 184 H -0.28 0.57 0.28 -0.55 8.53 8.56 3n3gA1 ASN 184 HA -0.30 0.09 0.75 -0.75 4.76 4.54 3n3gA1 ASN 184 HB2 -0.32 0.04 -0.03 -0.04 2.88 2.52 3n3gA1 ASN 184 HB3 -0.39 0.08 0.04 -0.04 2.79 2.49 3n3gA1 ASN 184 HD21 -2.96 0.01 -0.06 -0.04 7.03 3.98 3n3gA1 ASN 184 HD22 -2.54 0.09 -0.10 -0.04 7.74 5.15 3n3gA1 SER 185 H -0.39 0.16 0.10 -0.55 8.46 7.79 3n3gA1 SER 185 HA -0.31 0.28 0.81 -0.75 4.49 4.52 3n3gA1 SER 185 HB2 -0.94 -0.09 0.09 -0.04 3.95 2.97 3n3gA1 SER 185 HB3 -0.38 0.07 -0.01 -0.04 3.93 3.56 3n3gA1 TRP 186 H -0.07 0.22 -0.14 -0.55 7.97 7.43 3n3gA1 TRP 186 HA -0.13 0.08 0.96 -0.75 4.62 4.77 3n3gA1 TRP 186 HB2 -0.50 0.05 0.08 -0.04 3.23 2.82 3n3gA1 TRP 186 HB3 -0.14 0.04 0.22 -0.04 3.23 3.31 3n3gA1 TRP 186 HD1 -0.18 0.07 -0.35 -0.04 7.22 6.72 3n3gA1 TRP 186 HE1 -0.05 -0.02 -0.04 -0.04 10.20 10.05 3n3gA1 TRP 186 HE3 -0.73 0.05 0.00 -0.04 7.59 6.87 3n3gA1 TRP 186 HZ2 -0.73 -0.01 -0.04 -0.04 7.44 6.62 3n3gA1 TRP 186 HZ3 -0.44 0.05 -0.11 -0.04 7.13 6.58 3n3gA1 TRP 186 HH2 -1.09 0.05 -0.04 -0.04 7.19 6.07 3n3gA1 GLY 187 H 0.07 0.47 -0.16 -0.55 8.43 8.27 3n3gA1 GLY 187 HA2 0.08 0.07 0.01 -0.51 4.01 3.66 3n3gA1 GLY 187 HA3 0.06 0.09 0.35 -0.51 4.01 4.00 3n3gA1 HIS 188 H -0.21 0.15 0.05 -0.55 8.41 7.85 3n3gA1 HIS 188 HA 0.06 0.00 0.04 -0.75 4.63 3.98 3n3gA1 HIS 188 HB2 0.04 0.07 0.09 -0.04 3.26 3.42 3n3gA1 HIS 188 HB3 0.02 0.00 0.04 -0.04 3.20 3.21 3n3gA1 HIS 188 HD2 -0.02 0.00 0.01 -0.04 6.97 6.92 3n3gA1 HIS 188 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.65 3n3gA1 ASN 189 H -0.11 0.05 -0.40 -0.55 8.53 7.52 3n3gA1 ASN 189 HA 0.09 0.22 0.76 -0.75 4.76 5.08 3n3gA1 ASN 189 HB2 -0.06 0.01 -0.02 -0.04 2.88 2.76 3n3gA1 ASN 189 HB3 0.00 0.06 0.08 -0.04 2.79 2.89 3n3gA1 ASN 189 HD21 -0.26 0.01 -0.04 -0.04 7.03 6.70 3n3gA1 ASN 189 HD22 -0.25 0.02 -0.03 -0.04 7.74 7.44 3n3gA1 PHE 190 H 0.24 0.15 -0.25 -0.55 8.34 7.92 3n3gA1 PHE 190 HA 0.09 0.15 0.59 -0.75 4.62 4.69 3n3gA1 PHE 190 HB2 0.24 0.05 0.05 -0.04 3.15 3.45 3n3gA1 PHE 190 HB3 0.12 -0.01 -0.07 -0.04 3.06 3.06 3n3gA1 PHE 190 HD2 0.14 0.00 -0.24 -0.04 7.28 7.14 3n3gA1 PHE 190 HE2 -0.17 0.08 -0.19 -0.04 7.38 7.06 3n3gA1 PHE 190 HZ -1.07 -0.05 -0.10 -0.04 7.32 6.06 3n3gA1 GLY 191 H -0.55 0.30 0.19 -0.55 8.43 7.83 3n3gA1 GLY 191 HA2 -0.48 0.16 0.15 -0.51 4.01 3.33 3n3gA1 GLY 191 HA3 -0.52 0.04 0.16 -0.51 4.01 3.18 3n3gA1 GLU 192 H 0.10 0.63 0.18 -0.55 8.60 8.96 3n3gA1 GLU 192 HA -0.02 0.16 0.73 -0.75 4.29 4.40 3n3gA1 GLU 192 HB2 0.13 -0.06 0.11 -0.04 2.09 2.23 3n3gA1 GLU 192 HB3 0.03 -0.02 0.10 -0.04 1.99 2.06 3n3gA1 GLU 192 HG2 -0.08 0.13 0.10 -0.04 2.34 2.45 3n3gA1 GLU 192 HG3 0.00 -0.00 -0.09 -0.04 2.34 2.20 3n3gA1 GLU 193 H 0.04 0.41 -0.11 -0.55 8.60 8.39 3n3gA1 GLU 193 HA 0.12 0.35 0.31 -0.75 4.29 4.32 3n3gA1 GLU 193 HB2 0.12 0.00 -0.15 -0.04 2.09 2.02 3n3gA1 GLU 193 HB3 0.13 -0.06 0.25 -0.04 1.99 2.26 3n3gA1 GLU 193 HG2 0.08 0.05 0.10 -0.04 2.34 2.52 3n3gA1 GLU 193 HG3 0.05 0.00 0.06 -0.04 2.34 2.41 3n3gA1 GLY 194 H 0.15 0.81 -0.32 -0.55 8.43 8.52 3n3gA1 GLY 194 HA2 0.16 0.05 0.23 -0.51 4.01 3.94 3n3gA1 GLY 194 HA3 -0.02 0.07 0.72 -0.51 4.01 4.27 3n3gA1 TYR 195 H 0.28 0.38 -0.38 -0.55 8.29 8.01 3n3gA1 TYR 195 HA 0.11 0.22 0.94 -0.75 4.56 5.07 3n3gA1 TYR 195 HB2 0.06 0.14 0.03 -0.04 3.06 3.24 3n3gA1 TYR 195 HB3 0.06 -0.08 -0.04 -0.04 2.98 2.88 3n3gA1 TYR 195 HD2 0.07 0.12 -0.33 -0.04 7.15 6.97 3n3gA1 TYR 195 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.80 3n3gA1 ILE 196 H 0.15 0.63 0.29 -0.55 8.25 8.78 3n3gA1 ILE 196 HA -0.09 0.09 0.60 -0.75 4.18 4.02 3n3gA1 ILE 196 HB -0.29 0.08 -0.10 -0.04 1.89 1.53 3n3gA1 ILE 196 HG12 -0.44 -0.04 -0.44 -0.04 1.49 0.52 3n3gA1 ILE 196 HG13 -1.82 0.02 -0.06 -0.04 1.21 -0.68 3n3gA1 ILE 196 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.71 3n3gA1 ILE 196 HD13 -1.16 0.00 -0.09 -0.04 0.88 -0.40 3n3gA1 ARG 197 H -0.02 0.24 0.07 -0.55 8.46 8.19 3n3gA1 ARG 197 HA 0.08 0.34 0.99 -0.75 4.34 5.00 3n3gA1 ARG 197 HB2 -0.11 0.25 0.12 -0.04 1.90 2.13 3n3gA1 ARG 197 HB3 -0.42 -0.04 -0.10 -0.04 1.80 1.20 3n3gA1 ARG 197 HG2 -0.27 -0.00 -0.13 -0.04 1.67 1.23 3n3gA1 ARG 197 HG3 -0.12 -0.04 -0.15 -0.04 1.67 1.32 3n3gA1 ARG 197 HD2 -1.79 -0.02 -0.21 -0.04 3.22 1.16 3n3gA1 ARG 197 HD3 -0.57 0.01 -0.16 -0.04 3.22 2.45 3n3gA1 MET 198 H 0.29 0.65 0.32 -0.55 8.47 9.18 3n3gA1 MET 198 HA 0.29 0.13 0.89 -0.75 4.52 5.08 3n3gA1 MET 198 HB2 0.37 -0.03 0.06 -0.04 2.15 2.52 3n3gA1 MET 198 HB3 0.39 0.05 -0.02 -0.04 2.03 2.41 3n3gA1 MET 198 HG2 0.12 -0.00 -0.21 -0.04 2.63 2.50 3n3gA1 MET 198 HG3 0.11 0.07 -0.27 -0.04 2.56 2.43 3n3gA1 MET 198 HE3 0.34 0.01 -0.09 -0.04 2.10 2.32 3n3gA1 ALA 199 H 0.27 0.55 0.25 -0.55 8.40 8.91 3n3gA1 ALA 199 HA 0.14 0.19 0.36 -0.75 4.34 4.27 3n3gA1 ALA 199 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 3n3gA1 ARG 200 H -0.01 0.62 0.14 -0.55 8.46 8.66 3n3gA1 ARG 200 HA 0.15 0.04 0.80 -0.75 4.34 4.57 3n3gA1 ARG 200 HB2 -1.06 -0.01 -0.40 -0.04 1.90 0.39 3n3gA1 ARG 200 HB3 -0.43 0.00 -0.40 -0.04 1.80 0.93 3n3gA1 ARG 200 HG2 -0.50 0.02 -0.25 -0.04 1.67 0.90 3n3gA1 ARG 200 HG3 -0.74 -0.15 -0.02 -0.04 1.67 0.72 3n3gA1 ARG 200 HD2 -1.68 0.00 -0.05 -0.04 3.22 1.45 3n3gA1 ARG 200 HD3 -2.74 0.01 -0.15 -0.04 3.22 0.30 3n3gA1 ASN 201 H 0.16 0.10 0.12 -0.55 8.53 8.36 3n3gA1 ASN 201 HA 0.08 -0.08 0.34 -0.75 4.76 4.34 3n3gA1 ASN 201 HB2 -0.06 0.23 0.08 -0.04 2.88 3.09 3n3gA1 ASN 201 HB3 -0.01 0.02 0.23 -0.04 2.79 2.99 3n3gA1 ASN 201 HD21 -0.17 0.05 -0.07 -0.04 7.03 6.80 3n3gA1 ASN 201 HD22 -0.13 0.07 -0.06 -0.04 7.74 7.58 3n3gA1 LYS 202 H 0.15 0.02 -0.45 -0.55 8.42 7.58 3n3gA1 LYS 202 HA 0.08 0.28 0.74 -0.75 4.32 4.66 3n3gA1 LYS 202 HB2 0.15 -0.07 -0.11 -0.04 1.87 1.80 3n3gA1 LYS 202 HB3 0.21 0.04 0.10 -0.04 1.79 2.09 3n3gA1 LYS 202 HG2 0.02 0.16 -0.35 -0.04 1.46 1.25 3n3gA1 LYS 202 HG3 0.02 -0.03 -0.08 -0.04 1.46 1.34 3n3gA1 LYS 202 HD2 -0.07 -0.03 -0.00 -0.04 1.69 1.55 3n3gA1 LYS 202 HD3 0.01 0.06 0.06 -0.04 1.68 1.77 3n3gA1 LYS 202 HE2 -0.05 0.06 -0.01 -0.04 2.99 2.95 3n3gA1 LYS 202 HE3 -0.13 -0.03 -0.01 -0.04 2.99 2.78 3n3gA1 GLY 203 H 0.09 0.12 -0.29 -0.55 8.43 7.82 3n3gA1 GLY 203 HA2 0.08 0.06 0.25 -0.51 4.01 3.89 3n3gA1 GLY 203 HA3 0.10 0.15 0.23 -0.51 4.01 3.98 3n3gA1 ASN 204 H 0.12 -0.04 -0.06 -0.55 8.53 8.01 3n3gA1 ASN 204 HA 0.08 -0.07 0.26 -0.75 4.76 4.29 3n3gA1 ASN 204 HB2 -0.02 0.10 -0.05 -0.04 2.88 2.87 3n3gA1 ASN 204 HB3 0.01 0.23 -0.02 -0.04 2.79 2.97 3n3gA1 ASN 204 HD21 -0.39 0.01 -0.05 -0.04 7.03 6.56 3n3gA1 ASN 204 HD22 -0.15 0.12 0.00 -0.04 7.74 7.67 3n3gA1 HIS 205 H 0.26 -0.01 -0.22 -0.55 8.41 7.90 3n3gA1 HIS 205 HA 0.03 0.17 0.14 -0.75 4.63 4.22 3n3gA1 HIS 205 HB2 0.13 0.16 -0.04 -0.04 3.26 3.48 3n3gA1 HIS 205 HB3 0.16 0.09 0.06 -0.04 3.20 3.47 3n3gA1 HIS 205 HD2 0.12 0.01 -0.08 -0.04 6.97 6.97 3n3gA1 HIS 205 HE1 -0.98 0.18 -0.08 -0.04 7.75 6.82 3n3gA1 CYS 206 H -0.37 0.22 0.08 -0.55 8.50 7.89 3n3gA1 CYS 206 HA -0.15 0.15 0.38 -0.75 4.58 4.21 3n3gA1 CYS 206 HB2 0.02 0.18 0.02 -0.04 2.97 3.15 3n3gA1 CYS 206 HB3 0.00 -0.07 0.29 -0.04 2.97 3.15 3n3gA1 GLY 207 H -0.03 0.47 -0.32 -0.55 8.43 8.00 3n3gA1 GLY 207 HA2 -0.06 0.02 0.29 -0.51 4.01 3.76 3n3gA1 GLY 207 HA3 0.00 0.08 0.38 -0.51 4.01 3.97 3n3gA1 ILE 208 H -0.01 0.30 -0.40 -0.55 8.25 7.59 3n3gA1 ILE 208 HA -0.08 0.25 0.22 -0.75 4.18 3.82 3n3gA1 ILE 208 HB 0.04 0.13 -0.00 -0.04 1.89 2.01 3n3gA1 ILE 208 HG12 -0.67 -0.03 -0.12 -0.04 1.49 0.62 3n3gA1 ILE 208 HG13 -0.20 0.02 -0.01 -0.04 1.21 0.98 3n3gA1 ILE 208 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 3n3gA1 ILE 208 HD13 0.07 0.00 -0.10 -0.04 0.88 0.81 3n3gA1 ALA 209 H -0.15 0.00 -0.30 -0.55 8.40 7.41 3n3gA1 ALA 209 HA -0.24 0.28 0.74 -0.75 4.34 4.37 3n3gA1 ALA 209 HB3 -0.16 0.00 -0.18 -0.04 1.41 1.03 3n3gA1 SER 210 H -0.22 0.55 -0.43 -0.55 8.46 7.81 3n3gA1 SER 210 HA -1.16 -0.06 0.49 -0.75 4.49 3.01 3n3gA1 SER 210 HB2 -0.04 0.17 0.20 -0.04 3.95 4.24 3n3gA1 SER 210 HB3 -0.37 -0.01 0.07 -0.04 3.93 3.58 3n3gA1 PHE 211 H -0.00 0.16 -0.13 -0.55 8.34 7.81 3n3gA1 PHE 211 HA 0.04 0.29 0.82 -0.75 4.62 5.01 3n3gA1 PHE 211 HB2 0.03 -0.10 0.12 -0.04 3.15 3.16 3n3gA1 PHE 211 HB3 0.06 -0.03 0.09 -0.04 3.06 3.13 3n3gA1 PHE 211 HD2 0.08 -0.01 -0.03 -0.04 7.28 7.27 3n3gA1 PHE 211 HE2 0.12 -0.01 0.01 -0.04 7.38 7.46 3n3gA1 PHE 211 HZ 0.09 -0.01 -0.00 -0.04 7.32 7.36 3n3gA1 PRO 212 HA 0.05 0.41 0.91 -0.51 4.44 5.29 3n3gA1 PRO 212 HB2 0.02 -0.04 -0.05 -0.04 2.28 2.18 3n3gA1 PRO 212 HB3 -0.07 0.07 0.07 -0.04 2.02 2.05 3n3gA1 PRO 212 HG2 -0.07 0.04 -0.05 -0.04 2.03 1.91 3n3gA1 PRO 212 HG3 -0.14 -0.05 -0.05 -0.04 2.03 1.76 3n3gA1 PRO 212 HD2 0.00 0.17 0.03 -0.04 3.68 3.85 3n3gA1 PRO 212 HD3 -0.12 0.16 -0.65 -0.04 3.65 2.99 3n3gA1 SER 213 H 0.13 0.69 0.40 -0.55 8.46 9.14 3n3gA1 SER 213 HA 0.13 0.26 0.81 -0.75 4.49 4.93 3n3gA1 SER 213 HB2 0.28 0.01 -0.02 -0.04 3.95 4.18 3n3gA1 SER 213 HB3 0.20 -0.01 -0.11 -0.04 3.93 3.97 3n3gA1 TYR 214 H -0.15 0.49 0.35 -0.55 8.29 8.43 3n3gA1 TYR 214 HA -0.07 0.09 0.65 -0.75 4.56 4.48 3n3gA1 TYR 214 HB2 -0.11 0.21 0.12 -0.04 3.06 3.24 3n3gA1 TYR 214 HB3 -0.04 -0.01 0.01 -0.04 2.98 2.90 3n3gA1 TYR 214 HD2 -0.05 0.12 -0.20 -0.04 7.15 6.99 3n3gA1 TYR 214 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.67 3n3gA1 PRO 215 HA -0.37 0.15 0.91 -0.51 4.44 4.63 3n3gA1 PRO 215 HB2 -0.37 0.08 0.03 -0.04 2.28 1.98 3n3gA1 PRO 215 HB3 -1.53 -0.06 0.07 -0.04 2.02 0.45 3n3gA1 PRO 215 HG2 -0.21 0.10 -0.18 -0.04 2.03 1.70 3n3gA1 PRO 215 HG3 -0.45 -0.00 -0.06 -0.04 2.03 1.48 3n3gA1 PRO 215 HD2 -0.08 0.26 0.18 -0.04 3.68 4.00 3n3gA1 PRO 215 HD3 -0.34 0.05 0.15 -0.04 3.65 3.47 3n3gA1 GLU 216 H -0.12 0.59 0.39 -0.55 8.60 8.91 3n3gA1 GLU 216 HA -0.02 0.19 0.57 -0.75 4.29 4.29 3n3gA1 GLU 216 HB2 -0.03 -0.06 0.03 -0.04 2.09 1.99 3n3gA1 GLU 216 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 3n3gA1 GLU 216 HG2 0.10 0.13 0.06 -0.04 2.34 2.59 3n3gA1 GLU 216 HG3 0.05 -0.02 -0.58 -0.04 2.34 1.75 3n3gA1 ILE 217 H -0.01 0.24 0.03 -0.55 8.25 7.96 3n3gA1 ILE 217 HA -0.01 0.27 0.21 -0.75 4.18 3.90 3n3gA1 ILE 217 HB -0.00 0.05 0.06 -0.04 1.89 1.96 3n3gA1 ILE 217 HG12 -0.02 -0.07 -0.12 -0.04 1.49 1.25 3n3gA1 ILE 217 HG13 -0.00 0.13 -0.20 -0.04 1.21 1.10 3n3gA1 ILE 217 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.88 3n3gA1 ILE 217 HD13 0.00 0.11 0.07 -0.04 0.88 1.02