============================================================================= 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. TRP 32 1.040 -19.592 -47.255 98.021 -99.200 -91.000 TRP6 32 1.020 -18.194 -49.135 97.580 -99.200 -91.000 TRP 35 1.040 -26.190 -52.792 109.267 -99.200 -91.000 TRP6 35 1.020 -27.137 -51.144 110.682 -99.200 -91.000 TYR 36 0.840 -18.352 -52.590 111.057 -99.200 -91.000 TYR 49 0.840 -19.942 -59.524 103.519 -99.200 -91.000 PHE 62 1.000 -26.333 -60.567 115.289 -99.200 -91.000 TYR 71 0.840 -28.276 -48.392 103.078 -99.200 -91.000 TYR 86 0.840 -25.766 -54.713 117.949 -99.200 -91.000 TYR 87 0.840 -20.898 -47.396 117.369 -99.200 -91.000 TYR 92 0.840 -14.076 -47.957 98.447 -99.200 -91.000 TYR 97 0.840 -20.583 -40.361 99.202 -99.200 -91.000 PHE 101 1.000 -17.516 -46.176 112.055 -99.200 -91.000 PHE 119 1.000 -22.446 -58.053 149.186 -99.200 -91.000 PHE 121 1.000 -17.351 -53.717 150.380 -99.200 -91.000 PHE 142 1.000 -28.538 -53.123 139.986 -99.200 -91.000 TYR 143 0.840 -33.370 -56.134 133.395 -99.200 -91.000 TRP 151 1.040 -23.527 -42.508 149.686 -99.200 -91.000 TRP6 151 1.020 -22.653 -44.321 150.935 -99.200 -91.000 TYR 176 0.840 -27.510 -53.215 133.516 -99.200 -91.000 TYR 189 0.840 -14.755 -42.426 158.647 -99.200 -91.000 HIS 192 0.900 -21.495 -36.382 161.427 -99.200 -91.000 TYR 195 0.840 -20.005 -42.029 158.392 -99.200 -91.000 HIS 201 0.900 -33.606 -53.307 141.435 -99.200 -91.000 PHE 212 1.000 -19.281 -47.519 158.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x7lK1 GLU 1 HA 0.03 -0.04 0.13 -0.75 4.29 3.66 2x7lK1 GLU 1 HB2 0.04 -0.03 0.06 -0.04 2.09 2.12 2x7lK1 GLU 1 HB3 0.04 -0.02 0.06 -0.04 1.99 2.03 2x7lK1 GLU 1 HG2 0.06 0.03 0.04 -0.04 2.34 2.43 2x7lK1 GLU 1 HG3 0.12 -0.05 0.05 -0.04 2.34 2.42 2x7lK1 LEU 2 H 0.07 0.45 0.14 -0.55 8.37 8.49 2x7lK1 LEU 2 HA -0.11 -0.05 0.47 -0.75 4.35 3.90 2x7lK1 LEU 2 HB2 -0.06 -0.06 -0.01 -0.04 1.64 1.47 2x7lK1 LEU 2 HB3 -0.02 0.08 -0.11 -0.04 1.64 1.55 2x7lK1 LEU 2 HG -0.42 -0.05 -0.17 -0.04 1.64 0.96 2x7lK1 LEU 2 HD13 -0.10 -0.01 -0.34 -0.04 0.93 0.44 2x7lK1 LEU 2 HD23 -0.33 -0.07 0.00 -0.04 0.89 0.46 2x7lK1 VAL 3 H -0.07 0.02 0.20 -0.55 8.24 7.85 2x7lK1 VAL 3 HA -0.01 0.18 0.84 -0.75 4.13 4.39 2x7lK1 VAL 3 HB -0.01 -0.05 0.04 -0.04 2.12 2.06 2x7lK1 VAL 3 HG13 0.02 0.01 -0.21 -0.04 0.97 0.75 2x7lK1 VAL 3 HG23 0.01 0.03 -0.22 -0.04 0.95 0.73 2x7lK1 MET 4 H 0.01 0.30 0.09 -0.55 8.47 8.33 2x7lK1 MET 4 HA 0.00 0.16 0.78 -0.75 4.52 4.70 2x7lK1 MET 4 HB2 0.02 0.20 -0.40 -0.04 2.15 1.94 2x7lK1 MET 4 HB3 -0.02 -0.08 -0.19 -0.04 2.03 1.70 2x7lK1 MET 4 HG2 -0.06 -0.03 -0.47 -0.04 2.63 2.03 2x7lK1 MET 4 HG3 -0.11 -0.02 -0.31 -0.04 2.56 2.08 2x7lK1 MET 4 HE3 -0.14 -0.02 -0.27 -0.04 2.10 1.62 2x7lK1 THR 5 H 0.05 0.19 0.04 -0.55 8.28 8.01 2x7lK1 THR 5 HA 0.05 0.20 0.92 -0.75 4.39 4.80 2x7lK1 THR 5 HB 0.05 0.07 0.22 -0.04 4.32 4.62 2x7lK1 THR 5 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.18 2x7lK1 GLN 6 H 0.07 0.41 0.12 -0.55 8.47 8.52 2x7lK1 GLN 6 HA 0.14 0.29 0.87 -0.75 4.36 4.91 2x7lK1 GLN 6 HB2 0.11 -0.26 -0.02 -0.04 2.15 1.93 2x7lK1 GLN 6 HB3 0.08 0.17 -0.04 -0.04 2.02 2.19 2x7lK1 GLN 6 HG2 0.09 0.37 -0.38 -0.04 2.40 2.44 2x7lK1 GLN 6 HG3 0.19 0.06 -0.17 -0.04 2.39 2.42 2x7lK1 GLN 6 HE21 0.53 -0.16 -0.32 -0.04 6.97 6.98 2x7lK1 GLN 6 HE22 0.54 0.09 -0.25 -0.04 7.69 8.02 2x7lK1 THR 7 H 0.13 0.73 0.41 -0.55 8.28 9.00 2x7lK1 THR 7 HA 0.06 0.04 0.72 -0.75 4.39 4.45 2x7lK1 THR 7 HB 0.04 -0.05 0.06 -0.04 4.32 4.34 2x7lK1 THR 7 HG23 0.05 -0.01 -0.20 -0.04 1.22 1.01 2x7lK1 PRO 8 HA 0.03 0.05 0.41 -0.51 4.44 4.42 2x7lK1 PRO 8 HB2 0.02 0.01 0.21 -0.04 2.28 2.48 2x7lK1 PRO 8 HB3 0.02 -0.01 0.17 -0.04 2.02 2.16 2x7lK1 PRO 8 HG2 0.01 0.04 -0.17 -0.04 2.03 1.87 2x7lK1 PRO 8 HG3 0.00 0.01 0.11 -0.04 2.03 2.11 2x7lK1 PRO 8 HD2 0.02 0.04 0.22 -0.04 3.68 3.91 2x7lK1 PRO 8 HD3 0.01 0.21 0.40 -0.04 3.65 4.23 2x7lK1 SER 9 H 0.02 0.06 0.21 -0.55 8.46 8.21 2x7lK1 SER 9 HA 0.02 0.30 0.65 -0.75 4.49 4.70 2x7lK1 SER 9 HB2 0.02 -0.08 0.18 -0.04 3.95 4.04 2x7lK1 SER 9 HB3 0.02 0.01 0.10 -0.04 3.93 4.02 2x7lK1 SER 10 H 0.02 0.13 0.15 -0.55 8.46 8.22 2x7lK1 SER 10 HA 0.03 0.21 0.79 -0.75 4.49 4.77 2x7lK1 SER 10 HB2 0.03 0.01 -0.03 -0.04 3.95 3.91 2x7lK1 SER 10 HB3 0.02 -0.06 0.02 -0.04 3.93 3.87 2x7lK1 VAL 11 H 0.03 0.53 0.27 -0.55 8.24 8.53 2x7lK1 VAL 11 HA 0.01 0.01 0.63 -0.75 4.13 4.03 2x7lK1 VAL 11 HB -0.01 0.09 -0.03 -0.04 2.12 2.14 2x7lK1 VAL 11 HG13 -0.02 -0.02 -0.22 -0.04 0.97 0.67 2x7lK1 VAL 11 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 2x7lK1 SER 12 H 0.02 0.18 0.19 -0.55 8.46 8.30 2x7lK1 SER 12 HA 0.05 0.38 0.93 -0.75 4.49 5.09 2x7lK1 SER 12 HB2 0.04 -0.01 0.02 -0.04 3.95 3.97 2x7lK1 SER 12 HB3 0.08 0.02 0.02 -0.04 3.93 4.02 2x7lK1 GLU 13 H 0.03 0.47 0.20 -0.55 8.60 8.75 2x7lK1 GLU 13 HA -0.00 0.07 0.53 -0.75 4.29 4.14 2x7lK1 GLU 13 HB2 -0.03 0.07 -0.39 -0.04 2.09 1.71 2x7lK1 GLU 13 HB3 -0.03 -0.02 -0.19 -0.04 1.99 1.70 2x7lK1 GLU 13 HG2 -0.05 0.01 -0.42 -0.04 2.34 1.84 2x7lK1 GLU 13 HG3 -0.04 0.18 -0.22 -0.04 2.34 2.22 2x7lK1 PRO 14 HA -0.04 0.22 0.62 -0.51 4.44 4.74 2x7lK1 PRO 14 HB2 -0.03 0.16 0.00 -0.04 2.28 2.37 2x7lK1 PRO 14 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 2x7lK1 PRO 14 HG2 -0.02 -0.03 -0.01 -0.04 2.03 1.93 2x7lK1 PRO 14 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 2x7lK1 PRO 14 HD2 -0.01 0.11 0.20 -0.04 3.68 3.93 2x7lK1 PRO 14 HD3 0.00 0.10 0.12 -0.04 3.65 3.83 2x7lK1 VAL 15 H -0.05 0.20 0.20 -0.55 8.24 8.04 2x7lK1 VAL 15 HA -0.04 0.16 0.30 -0.75 4.13 3.79 2x7lK1 VAL 15 HB -0.04 -0.03 0.14 -0.04 2.12 2.14 2x7lK1 VAL 15 HG13 -0.03 0.04 0.01 -0.04 0.97 0.94 2x7lK1 VAL 15 HG23 -0.05 -0.01 -0.09 -0.04 0.95 0.76 2x7lK1 GLY 16 H -0.05 0.68 0.11 -0.55 8.43 8.63 2x7lK1 GLY 16 HA2 -0.04 -0.05 0.31 -0.51 4.01 3.72 2x7lK1 GLY 16 HA3 -0.03 0.06 0.61 -0.51 4.01 4.13 2x7lK1 GLY 17 H -0.04 0.25 -0.68 -0.55 8.43 7.41 2x7lK1 GLY 17 HA2 -0.04 -0.07 0.25 -0.51 4.01 3.63 2x7lK1 GLY 17 HA3 -0.04 0.08 0.22 -0.51 4.01 3.76 2x7lK1 THR 18 H -0.06 0.05 0.16 -0.55 8.28 7.89 2x7lK1 THR 18 HA -0.11 0.52 1.23 -0.75 4.39 5.29 2x7lK1 THR 18 HB -0.11 0.10 0.31 -0.04 4.32 4.58 2x7lK1 THR 18 HG23 -0.07 0.00 -0.20 -0.04 1.22 0.91 2x7lK1 VAL 19 H -0.16 0.83 0.36 -0.55 8.24 8.73 2x7lK1 VAL 19 HA -0.10 0.18 1.06 -0.75 4.13 4.52 2x7lK1 VAL 19 HB -0.21 -0.08 -0.01 -0.04 2.12 1.78 2x7lK1 VAL 19 HG13 -0.12 0.00 -0.10 -0.04 0.97 0.72 2x7lK1 VAL 19 HG23 -0.11 0.03 -0.26 -0.04 0.95 0.57 2x7lK1 THR 20 H -0.10 0.20 0.11 -0.55 8.28 7.94 2x7lK1 THR 20 HA -0.17 0.37 1.00 -0.75 4.39 4.83 2x7lK1 THR 20 HB -0.07 -0.00 -0.08 -0.04 4.32 4.13 2x7lK1 THR 20 HG23 -0.09 0.00 -0.23 -0.04 1.22 0.86 2x7lK1 ILE 21 H -0.26 0.73 0.32 -0.55 8.25 8.50 2x7lK1 ILE 21 HA -0.01 0.32 1.16 -0.75 4.18 4.90 2x7lK1 ILE 21 HB -0.17 -0.13 0.02 -0.04 1.89 1.57 2x7lK1 ILE 21 HG12 -0.05 0.05 -0.14 -0.04 1.49 1.32 2x7lK1 ILE 21 HG13 -0.12 -0.01 -0.34 -0.04 1.21 0.71 2x7lK1 ILE 21 HG23 0.19 0.03 -0.14 -0.04 0.93 0.98 2x7lK1 ILE 21 HD13 -0.38 0.00 -0.15 -0.04 0.88 0.32 2x7lK1 LYS 22 H 0.12 0.84 0.42 -0.55 8.42 9.24 2x7lK1 LYS 22 HA 0.24 0.32 1.13 -0.75 4.32 5.25 2x7lK1 LYS 22 HB2 0.07 -0.03 -0.06 -0.04 1.87 1.80 2x7lK1 LYS 22 HB3 0.09 0.03 0.15 -0.04 1.79 2.01 2x7lK1 LYS 22 HG2 0.13 0.02 -0.00 -0.04 1.46 1.57 2x7lK1 LYS 22 HG3 0.06 -0.06 -0.07 -0.04 1.46 1.35 2x7lK1 LYS 22 HD2 0.07 -0.03 -0.10 -0.04 1.69 1.59 2x7lK1 LYS 22 HD3 0.11 0.06 -0.45 -0.04 1.68 1.36 2x7lK1 LYS 22 HE2 0.06 -0.00 -0.09 -0.04 2.99 2.91 2x7lK1 LYS 22 HE3 0.06 -0.00 -0.11 -0.04 2.99 2.90 2x7lK1 CYS 23 H 0.37 0.65 0.40 -0.55 8.50 9.37 2x7lK1 CYS 23 HA 0.16 0.34 0.86 -0.75 4.58 5.20 2x7lK1 CYS 23 HB2 0.21 0.00 0.02 -0.04 2.97 3.16 2x7lK1 CYS 23 HB3 0.03 -0.04 -0.14 -0.04 2.97 2.79 2x7lK1 GLN 24 H 0.10 0.40 0.23 -0.55 8.47 8.65 2x7lK1 GLN 24 HA 0.12 0.34 1.07 -0.75 4.36 5.14 2x7lK1 GLN 24 HB2 0.07 -0.03 0.04 -0.04 2.15 2.19 2x7lK1 GLN 24 HB3 0.06 -0.03 0.24 -0.04 2.02 2.25 2x7lK1 GLN 24 HG2 0.04 -0.07 -0.01 -0.04 2.40 2.32 2x7lK1 GLN 24 HG3 0.04 0.03 -0.15 -0.04 2.39 2.27 2x7lK1 GLN 24 HE21 0.02 -0.09 -0.11 -0.04 6.97 6.74 2x7lK1 GLN 24 HE22 0.04 -0.06 -0.01 -0.04 7.69 7.62 2x7lK1 ALA 25 H 0.18 0.46 0.18 -0.55 8.40 8.68 2x7lK1 ALA 25 HA 0.02 0.06 0.53 -0.75 4.34 4.19 2x7lK1 ALA 25 HB3 0.15 -0.00 0.10 -0.04 1.41 1.62 2x7lK1 SER 26 H -0.05 0.22 0.33 -0.55 8.46 8.42 2x7lK1 SER 26 HA -0.01 0.15 0.70 -0.75 4.49 4.58 2x7lK1 SER 26 HB2 -0.01 0.07 0.15 -0.04 3.95 4.11 2x7lK1 SER 26 HB3 -0.06 -0.50 0.32 -0.04 3.93 3.65 2x7lK1 GLN 27 H -0.11 0.13 -0.09 -0.55 8.47 7.87 2x7lK1 GLN 27 HA -0.03 0.18 0.58 -0.75 4.36 4.33 2x7lK1 GLN 27 HB2 -0.42 -0.03 -0.17 -0.04 2.15 1.48 2x7lK1 GLN 27 HB3 -0.51 -0.10 0.01 -0.04 2.02 1.38 2x7lK1 GLN 27 HG2 0.18 -0.08 0.03 -0.04 2.40 2.49 2x7lK1 GLN 27 HG3 0.04 0.04 0.15 -0.04 2.39 2.57 2x7lK1 GLN 27 HE21 0.05 0.02 -0.01 -0.04 6.97 6.98 2x7lK1 GLN 27 HE22 0.06 -0.06 0.03 -0.04 7.69 7.68 2x7lK1 SER 28 H 0.07 0.07 0.08 -0.55 8.46 8.13 2x7lK1 SER 28 HA 0.07 0.12 0.31 -0.75 4.49 4.24 2x7lK1 SER 28 HB2 0.11 0.04 0.01 -0.04 3.95 4.07 2x7lK1 SER 28 HB3 0.16 0.01 0.14 -0.04 3.93 4.20 2x7lK1 ILE 29 H 0.32 -0.03 -0.02 -0.55 8.25 7.97 2x7lK1 ILE 29 HA 0.42 -0.15 0.34 -0.75 4.18 4.03 2x7lK1 ILE 29 HB 0.13 0.31 -0.07 -0.04 1.89 2.22 2x7lK1 ILE 29 HG12 0.15 -0.06 -0.05 -0.04 1.49 1.49 2x7lK1 ILE 29 HG13 -0.04 -0.10 -0.25 -0.04 1.21 0.77 2x7lK1 ILE 29 HG23 -0.03 0.01 -0.28 -0.04 0.93 0.59 2x7lK1 ILE 29 HD13 -0.10 0.02 -0.17 -0.04 0.88 0.59 2x7lK1 SER 30 H -0.25 0.01 0.03 -0.55 8.46 7.71 2x7lK1 SER 30 HA -0.03 0.25 0.52 -0.75 4.49 4.48 2x7lK1 SER 30 HB2 -0.55 -0.24 0.24 -0.04 3.95 3.36 2x7lK1 SER 30 HB3 -0.22 0.10 0.11 -0.04 3.93 3.89 2x7lK1 SER 31 H -0.29 0.15 0.08 -0.55 8.46 7.85 2x7lK1 SER 31 HA 0.08 0.25 0.51 -0.75 4.49 4.58 2x7lK1 SER 31 HB2 -0.08 -0.03 0.09 -0.04 3.95 3.89 2x7lK1 SER 31 HB3 0.06 -0.01 0.14 -0.04 3.93 4.08 2x7lK1 TRP 32 H 0.11 -0.04 -0.66 -0.55 7.97 6.83 2x7lK1 TRP 32 HA 0.05 0.12 0.30 -0.75 4.62 4.33 2x7lK1 TRP 32 HB2 0.04 -0.13 0.05 -0.04 3.23 3.15 2x7lK1 TRP 32 HB3 0.04 -0.10 0.24 -0.04 3.23 3.37 2x7lK1 TRP 32 HD1 0.18 -0.04 0.05 -0.04 7.22 7.36 2x7lK1 TRP 32 HE1 -0.04 0.07 -0.01 -0.04 10.20 10.18 2x7lK1 TRP 32 HE3 0.09 0.07 -0.12 -0.04 7.59 7.59 2x7lK1 TRP 32 HZ2 -0.52 0.03 -0.02 -0.04 7.44 6.90 2x7lK1 TRP 32 HZ3 0.04 0.03 -0.05 -0.04 7.13 7.12 2x7lK1 TRP 32 HH2 -0.40 0.03 -0.02 -0.04 7.19 6.76 2x7lK1 LEU 33 H 0.13 0.66 -0.41 -0.55 8.37 8.20 2x7lK1 LEU 33 HA -0.14 0.48 1.03 -0.75 4.35 4.97 2x7lK1 LEU 33 HB2 -0.52 0.02 -0.37 -0.04 1.64 0.72 2x7lK1 LEU 33 HB3 -0.27 -0.04 -0.17 -0.04 1.64 1.12 2x7lK1 LEU 33 HG -0.50 0.02 -0.13 -0.04 1.64 0.98 2x7lK1 LEU 33 HD13 -0.70 -0.00 -0.24 -0.04 0.93 -0.06 2x7lK1 LEU 33 HD23 -0.19 -0.02 -0.26 -0.04 0.89 0.38 2x7lK1 SER 34 H -0.22 0.61 0.35 -0.55 8.46 8.66 2x7lK1 SER 34 HA -0.06 0.14 0.79 -0.75 4.49 4.61 2x7lK1 SER 34 HB2 -0.32 0.04 0.02 -0.04 3.95 3.65 2x7lK1 SER 34 HB3 0.04 -0.10 0.20 -0.04 3.93 4.02 2x7lK1 TRP 35 H -0.00 0.90 0.40 -0.55 7.97 8.71 2x7lK1 TRP 35 HA -0.02 0.25 1.11 -0.75 4.62 5.20 2x7lK1 TRP 35 HB2 -0.02 -0.11 0.13 -0.04 3.23 3.19 2x7lK1 TRP 35 HB3 0.09 0.05 -0.06 -0.04 3.23 3.27 2x7lK1 TRP 35 HD1 0.01 -0.00 -0.22 -0.04 7.22 6.97 2x7lK1 TRP 35 HE1 0.10 0.08 -0.22 -0.04 10.20 10.12 2x7lK1 TRP 35 HE3 0.18 0.08 -0.21 -0.04 7.59 7.60 2x7lK1 TRP 35 HZ2 0.13 0.06 -0.39 -0.04 7.44 7.20 2x7lK1 TRP 35 HZ3 0.12 0.03 -0.31 -0.04 7.13 6.93 2x7lK1 TRP 35 HH2 0.09 0.04 -0.45 -0.04 7.19 6.82 2x7lK1 TYR 36 H 0.43 0.76 0.40 -0.55 8.29 9.33 2x7lK1 TYR 36 HA 0.16 0.25 1.12 -0.75 4.56 5.33 2x7lK1 TYR 36 HB2 0.19 -0.09 -0.07 -0.04 3.06 3.05 2x7lK1 TYR 36 HB3 0.09 0.05 -0.18 -0.04 2.98 2.90 2x7lK1 TYR 36 HD2 0.16 0.03 -0.48 -0.04 7.15 6.81 2x7lK1 TYR 36 HE2 0.04 -0.01 -0.17 -0.04 6.85 6.67 2x7lK1 GLN 37 H 0.08 0.51 0.32 -0.55 8.47 8.83 2x7lK1 GLN 37 HA -0.59 0.23 0.80 -0.75 4.36 4.05 2x7lK1 GLN 37 HB2 -0.23 -0.03 -0.01 -0.04 2.15 1.84 2x7lK1 GLN 37 HB3 -0.13 -0.02 0.12 -0.04 2.02 1.95 2x7lK1 GLN 37 HG2 -0.22 -0.03 -0.31 -0.04 2.40 1.81 2x7lK1 GLN 37 HG3 -0.57 0.10 -0.14 -0.04 2.39 1.75 2x7lK1 GLN 37 HE21 -0.04 -0.02 -0.10 -0.04 6.97 6.77 2x7lK1 GLN 37 HE22 -0.07 -0.04 -0.09 -0.04 7.69 7.45 2x7lK1 GLN 38 H -0.16 0.84 0.23 -0.55 8.47 8.84 2x7lK1 GLN 38 HA -0.02 0.13 0.81 -0.75 4.36 4.53 2x7lK1 GLN 38 HB2 0.04 -0.09 -0.19 -0.04 2.15 1.87 2x7lK1 GLN 38 HB3 0.16 -0.07 0.03 -0.04 2.02 2.11 2x7lK1 GLN 38 HG2 0.00 0.24 -0.34 -0.04 2.40 2.27 2x7lK1 GLN 38 HG3 -0.04 0.06 -0.14 -0.04 2.39 2.23 2x7lK1 GLN 38 HE21 -0.12 -0.08 -0.02 -0.04 6.97 6.72 2x7lK1 GLN 38 HE22 -0.09 0.16 0.05 -0.04 7.69 7.76 2x7lK1 LYS 39 H -0.03 0.13 -0.04 -0.55 8.42 7.93 2x7lK1 LYS 39 HA -0.01 0.10 0.57 -0.75 4.32 4.24 2x7lK1 LYS 39 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 2x7lK1 LYS 39 HB3 -0.00 0.08 0.04 -0.04 1.79 1.87 2x7lK1 LYS 39 HG2 0.00 0.17 0.11 -0.04 1.46 1.70 2x7lK1 LYS 39 HG3 -0.02 -0.09 -0.06 -0.04 1.46 1.24 2x7lK1 LYS 39 HD2 -0.00 -0.07 -0.05 -0.04 1.69 1.53 2x7lK1 LYS 39 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 2x7lK1 LYS 39 HE2 0.02 0.16 0.07 -0.04 2.99 3.20 2x7lK1 LYS 39 HE3 0.03 0.03 -0.14 -0.04 2.99 2.86 2x7lK1 PRO 40 HA 0.01 -0.00 0.49 -0.51 4.44 4.43 2x7lK1 PRO 40 HB2 0.02 0.02 -0.01 -0.04 2.28 2.26 2x7lK1 PRO 40 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 2x7lK1 PRO 40 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 2x7lK1 PRO 40 HG3 0.02 -0.01 0.08 -0.04 2.03 2.08 2x7lK1 PRO 40 HD2 0.01 0.13 0.22 -0.04 3.68 3.99 2x7lK1 PRO 40 HD3 0.02 0.10 0.20 -0.04 3.65 3.94 2x7lK1 GLY 41 H -0.00 0.07 0.14 -0.55 8.43 8.09 2x7lK1 GLY 41 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 2x7lK1 GLY 41 HA3 -0.01 0.01 0.35 -0.51 4.01 3.86 2x7lK1 GLN 42 H -0.02 0.23 0.01 -0.55 8.47 8.14 2x7lK1 GLN 42 HA -0.02 0.05 0.43 -0.75 4.36 4.07 2x7lK1 GLN 42 HB2 -0.01 0.10 -0.67 -0.04 2.15 1.53 2x7lK1 GLN 42 HB3 -0.02 -0.02 -0.21 -0.04 2.02 1.73 2x7lK1 GLN 42 HG2 -0.01 -0.00 0.08 -0.04 2.40 2.42 2x7lK1 GLN 42 HG3 -0.01 0.06 0.04 -0.04 2.39 2.44 2x7lK1 GLN 42 HE21 -0.01 -0.08 -0.05 -0.04 6.97 6.79 2x7lK1 GLN 42 HE22 -0.01 0.21 -0.07 -0.04 7.69 7.78 2x7lK1 PRO 43 HA -0.07 0.10 0.64 -0.51 4.44 4.60 2x7lK1 PRO 43 HB2 -0.05 0.09 0.02 -0.04 2.28 2.30 2x7lK1 PRO 43 HB3 -0.05 -0.03 0.07 -0.04 2.02 1.97 2x7lK1 PRO 43 HG2 -0.02 0.06 0.07 -0.04 2.03 2.09 2x7lK1 PRO 43 HG3 -0.03 -0.01 0.06 -0.04 2.03 2.01 2x7lK1 PRO 43 HD2 -0.02 0.10 0.17 -0.04 3.68 3.89 2x7lK1 PRO 43 HD3 -0.02 0.09 0.14 -0.04 3.65 3.81 2x7lK1 PRO 44 HA -0.01 0.16 0.38 -0.51 4.44 4.46 2x7lK1 PRO 44 HB2 -0.20 -0.04 -0.11 -0.04 2.28 1.90 2x7lK1 PRO 44 HB3 -0.03 -0.00 -0.12 -0.04 2.02 1.83 2x7lK1 PRO 44 HG2 -0.31 -0.01 -0.01 -0.04 2.03 1.65 2x7lK1 PRO 44 HG3 -0.20 0.05 -0.01 -0.04 2.03 1.83 2x7lK1 PRO 44 HD2 -0.14 0.05 0.15 -0.04 3.68 3.69 2x7lK1 PRO 44 HD3 -0.13 0.17 0.22 -0.04 3.65 3.87 2x7lK1 LYS 45 H 0.07 0.66 0.31 -0.55 8.42 8.91 2x7lK1 LYS 45 HA 0.08 0.13 0.85 -0.75 4.32 4.63 2x7lK1 LYS 45 HB2 0.01 0.06 0.07 -0.04 1.87 1.96 2x7lK1 LYS 45 HB3 -0.00 -0.08 0.06 -0.04 1.79 1.73 2x7lK1 LYS 45 HG2 0.02 0.00 0.10 -0.04 1.46 1.54 2x7lK1 LYS 45 HG3 -0.00 -0.03 0.00 -0.04 1.46 1.39 2x7lK1 LYS 45 HD2 -0.03 -0.06 -0.10 -0.04 1.69 1.46 2x7lK1 LYS 45 HD3 0.03 0.17 -0.04 -0.04 1.68 1.79 2x7lK1 LYS 45 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 2x7lK1 LYS 45 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2x7lK1 LEU 46 H 0.17 0.15 0.07 -0.55 8.37 8.22 2x7lK1 LEU 46 HA 0.05 0.11 0.63 -0.75 4.35 4.39 2x7lK1 LEU 46 HB2 0.39 -0.01 -0.00 -0.04 1.64 1.98 2x7lK1 LEU 46 HB3 0.13 -0.01 0.07 -0.04 1.64 1.79 2x7lK1 LEU 46 HG -0.04 0.06 -0.23 -0.04 1.64 1.38 2x7lK1 LEU 46 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 2x7lK1 LEU 46 HD23 0.17 -0.01 -0.24 -0.04 0.89 0.77 2x7lK1 LEU 47 H -0.06 0.73 0.43 -0.55 8.37 8.92 2x7lK1 LEU 47 HA -0.07 0.14 0.80 -0.75 4.35 4.46 2x7lK1 LEU 47 HB2 0.06 -0.04 0.04 -0.04 1.64 1.66 2x7lK1 LEU 47 HB3 -0.26 -0.00 -0.01 -0.04 1.64 1.32 2x7lK1 LEU 47 HG 0.01 0.08 0.06 -0.04 1.64 1.75 2x7lK1 LEU 47 HD13 0.21 -0.01 -0.25 -0.04 0.93 0.84 2x7lK1 LEU 47 HD23 -0.36 0.01 -0.13 -0.04 0.89 0.36 2x7lK1 ILE 48 H 0.08 0.34 0.30 -0.55 8.25 8.41 2x7lK1 ILE 48 HA 0.01 0.39 0.80 -0.75 4.18 4.64 2x7lK1 ILE 48 HB 0.36 -0.13 0.01 -0.04 1.89 2.09 2x7lK1 ILE 48 HG12 0.09 -0.11 -0.42 -0.04 1.49 1.01 2x7lK1 ILE 48 HG13 0.01 0.02 -0.40 -0.04 1.21 0.80 2x7lK1 ILE 48 HG23 0.15 0.00 -0.44 -0.04 0.93 0.60 2x7lK1 ILE 48 HD13 0.03 0.06 -0.49 -0.04 0.88 0.44 2x7lK1 TYR 49 H -0.28 0.67 0.26 -0.55 8.29 8.40 2x7lK1 TYR 49 HA 0.02 0.09 0.85 -0.75 4.56 4.76 2x7lK1 TYR 49 HB2 0.07 -0.04 0.07 -0.04 3.06 3.12 2x7lK1 TYR 49 HB3 0.03 -0.01 -0.05 -0.04 2.98 2.92 2x7lK1 TYR 49 HD2 0.06 -0.03 -0.22 -0.04 7.15 6.91 2x7lK1 TYR 49 HE2 0.04 0.05 -0.35 -0.04 6.85 6.55 2x7lK1 ASP 50 H 0.25 0.13 0.16 -0.55 8.40 8.40 2x7lK1 ASP 50 HA 0.17 0.41 0.56 -0.75 4.63 5.02 2x7lK1 ASP 50 HB2 0.19 0.02 -0.02 -0.04 2.71 2.86 2x7lK1 ASP 50 HB3 0.12 -0.03 0.26 -0.04 2.70 3.01 2x7lK1 ALA 51 H 0.08 0.70 -0.14 -0.55 8.40 8.50 2x7lK1 ALA 51 HA 0.18 -0.01 0.08 -0.75 4.34 3.84 2x7lK1 ALA 51 HB3 0.22 0.00 -0.15 -0.04 1.41 1.44 2x7lK1 SER 52 H -0.03 0.40 -0.09 -0.55 8.46 8.20 2x7lK1 SER 52 HA 0.04 0.09 0.77 -0.75 4.49 4.63 2x7lK1 SER 52 HB2 0.00 0.02 0.17 -0.04 3.95 4.10 2x7lK1 SER 52 HB3 0.04 -0.04 -0.22 -0.04 3.93 3.67 2x7lK1 ASN 53 H -0.29 0.38 0.13 -0.55 8.53 8.21 2x7lK1 ASN 53 HA -0.13 0.19 0.99 -0.75 4.76 5.05 2x7lK1 ASN 53 HB2 -0.87 -0.02 -0.08 -0.04 2.88 1.87 2x7lK1 ASN 53 HB3 -0.15 0.02 0.07 -0.04 2.79 2.68 2x7lK1 ASN 53 HD21 -0.05 0.04 0.03 -0.04 7.03 7.01 2x7lK1 ASN 53 HD22 -0.06 0.02 -0.05 -0.04 7.74 7.62 2x7lK1 LEU 54 H -0.04 0.14 0.16 -0.55 8.37 8.09 2x7lK1 LEU 54 HA 0.01 0.22 1.09 -0.75 4.35 4.92 2x7lK1 LEU 54 HB2 0.06 0.10 0.04 -0.04 1.64 1.79 2x7lK1 LEU 54 HB3 0.05 -0.04 -0.06 -0.04 1.64 1.56 2x7lK1 LEU 54 HG 0.04 -0.11 0.08 -0.04 1.64 1.61 2x7lK1 LEU 54 HD13 0.06 0.01 -0.10 -0.04 0.93 0.86 2x7lK1 LEU 54 HD23 0.09 0.03 -0.23 -0.04 0.89 0.74 2x7lK1 ALA 55 H 0.14 0.64 0.23 -0.55 8.40 8.87 2x7lK1 ALA 55 HA 0.25 -0.05 0.35 -0.75 4.34 4.13 2x7lK1 ALA 55 HB3 0.10 -0.01 0.01 -0.04 1.41 1.47 2x7lK1 SER 56 H 0.06 0.04 0.16 -0.55 8.46 8.17 2x7lK1 SER 56 HA 0.05 0.14 0.56 -0.75 4.49 4.49 2x7lK1 SER 56 HB2 0.03 -0.03 0.16 -0.04 3.95 4.07 2x7lK1 SER 56 HB3 0.03 0.01 0.06 -0.04 3.93 3.98 2x7lK1 GLY 57 H 0.03 0.14 0.09 -0.55 8.43 8.15 2x7lK1 GLY 57 HA2 0.02 -0.04 0.34 -0.51 4.01 3.83 2x7lK1 GLY 57 HA3 0.02 0.12 0.50 -0.51 4.01 4.14 2x7lK1 VAL 58 H 0.02 0.31 -0.74 -0.55 8.24 7.28 2x7lK1 VAL 58 HA -0.04 0.01 0.35 -0.75 4.13 3.69 2x7lK1 VAL 58 HB 0.01 0.07 0.03 -0.04 2.12 2.19 2x7lK1 VAL 58 HG13 -0.27 -0.02 0.01 -0.04 0.97 0.65 2x7lK1 VAL 58 HG23 -0.03 0.00 0.03 -0.04 0.95 0.92 2x7lK1 PRO 59 HA 0.09 0.11 0.66 -0.51 4.44 4.80 2x7lK1 PRO 59 HB2 0.13 -0.10 0.02 -0.04 2.28 2.28 2x7lK1 PRO 59 HB3 0.10 0.07 0.13 -0.04 2.02 2.28 2x7lK1 PRO 59 HG2 0.51 -0.03 0.04 -0.04 2.03 2.50 2x7lK1 PRO 59 HG3 0.22 0.04 0.07 -0.04 2.03 2.31 2x7lK1 PRO 59 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 2x7lK1 PRO 59 HD3 0.07 0.19 0.20 -0.04 3.65 4.06 2x7lK1 SER 60 H 0.07 0.13 0.18 -0.55 8.46 8.29 2x7lK1 SER 60 HA 0.06 0.15 0.35 -0.75 4.49 4.30 2x7lK1 SER 60 HB2 0.02 0.04 0.05 -0.04 3.95 4.01 2x7lK1 SER 60 HB3 0.03 0.02 0.16 -0.04 3.93 4.10 2x7lK1 ARG 61 H 0.03 0.02 -0.31 -0.55 8.46 7.65 2x7lK1 ARG 61 HA -0.08 0.04 0.38 -0.75 4.34 3.92 2x7lK1 ARG 61 HB2 -0.19 -0.12 -0.01 -0.04 1.90 1.54 2x7lK1 ARG 61 HB3 -0.08 -0.01 0.04 -0.04 1.80 1.72 2x7lK1 ARG 61 HG2 -0.01 -0.03 -0.12 -0.04 1.67 1.46 2x7lK1 ARG 61 HG3 -0.65 0.04 -0.33 -0.04 1.67 0.69 2x7lK1 ARG 61 HD2 -0.23 -0.01 -0.40 -0.04 3.22 2.54 2x7lK1 ARG 61 HD3 -0.08 0.10 -0.09 -0.04 3.22 3.10 2x7lK1 PHE 62 H 0.19 0.44 -0.46 -0.55 8.34 7.95 2x7lK1 PHE 62 HA -0.07 0.04 0.68 -0.75 4.62 4.52 2x7lK1 PHE 62 HB2 0.01 0.18 0.02 -0.04 3.15 3.31 2x7lK1 PHE 62 HB3 -0.01 -0.07 -0.13 -0.04 3.06 2.81 2x7lK1 PHE 62 HD2 0.02 0.10 -0.07 -0.04 7.28 7.28 2x7lK1 PHE 62 HE2 0.17 -0.01 -0.08 -0.04 7.38 7.42 2x7lK1 PHE 62 HZ 0.15 -0.01 -0.08 -0.04 7.32 7.34 2x7lK1 MET 63 H -0.07 0.22 0.11 -0.55 8.47 8.18 2x7lK1 MET 63 HA -0.01 0.15 0.87 -0.75 4.52 4.78 2x7lK1 MET 63 HB2 -0.09 0.15 0.14 -0.04 2.15 2.31 2x7lK1 MET 63 HB3 -0.06 -0.00 -0.07 -0.04 2.03 1.86 2x7lK1 MET 63 HG2 -0.03 -0.05 0.02 -0.04 2.63 2.52 2x7lK1 MET 63 HG3 -0.02 0.22 -0.15 -0.04 2.56 2.58 2x7lK1 MET 63 HE3 -0.06 -0.02 -0.04 -0.04 2.10 1.93 2x7lK1 GLY 64 H -0.02 0.25 0.16 -0.55 8.43 8.29 2x7lK1 GLY 64 HA2 -0.10 0.28 1.02 -0.51 4.01 4.69 2x7lK1 GLY 64 HA3 0.05 -0.02 0.25 -0.51 4.01 3.78 2x7lK1 SER 65 H 0.14 0.35 0.39 -0.55 8.46 8.79 2x7lK1 SER 65 HA 0.08 0.07 0.47 -0.75 4.49 4.36 2x7lK1 SER 65 HB2 0.02 -0.02 0.19 -0.04 3.95 4.09 2x7lK1 SER 65 HB3 0.00 0.07 -0.30 -0.04 3.93 3.66 2x7lK1 GLY 66 H 0.03 0.25 0.19 -0.55 8.43 8.35 2x7lK1 GLY 66 HA2 -0.13 0.19 0.70 -0.51 4.01 4.27 2x7lK1 GLY 66 HA3 -0.16 0.04 0.42 -0.51 4.01 3.80 2x7lK1 SER 67 H -0.29 0.69 0.26 -0.55 8.46 8.58 2x7lK1 SER 67 HA -0.10 0.15 0.92 -0.75 4.49 4.70 2x7lK1 SER 67 HB2 -0.09 0.01 0.20 -0.04 3.95 4.03 2x7lK1 SER 67 HB3 -0.07 0.00 0.15 -0.04 3.93 3.98 2x7lK1 GLY 68 H -0.14 0.24 -0.03 -0.55 8.43 7.95 2x7lK1 GLY 68 HA2 -0.03 0.08 0.40 -0.51 4.01 3.95 2x7lK1 GLY 68 HA3 -0.05 0.03 0.30 -0.51 4.01 3.78 2x7lK1 THR 69 H -0.13 0.47 0.32 -0.55 8.28 8.39 2x7lK1 THR 69 HA 0.10 0.20 0.70 -0.75 4.39 4.64 2x7lK1 THR 69 HB 0.01 -0.04 -0.18 -0.04 4.32 4.06 2x7lK1 THR 69 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 2x7lK1 GLU 70 H -0.30 0.11 -0.03 -0.55 8.60 7.84 2x7lK1 GLU 70 HA 0.02 0.34 1.00 -0.75 4.29 4.90 2x7lK1 GLU 70 HB2 -0.10 -0.10 0.17 -0.04 2.09 2.03 2x7lK1 GLU 70 HB3 -0.01 0.05 -0.00 -0.04 1.99 1.98 2x7lK1 GLU 70 HG2 -0.02 -0.01 -0.28 -0.04 2.34 1.99 2x7lK1 GLU 70 HG3 -0.04 0.01 0.03 -0.04 2.34 2.30 2x7lK1 TYR 71 H 0.26 0.67 0.38 -0.55 8.29 9.05 2x7lK1 TYR 71 HA 0.16 0.13 1.16 -0.75 4.56 5.27 2x7lK1 TYR 71 HB2 0.22 -0.08 0.07 -0.04 3.06 3.23 2x7lK1 TYR 71 HB3 0.37 0.09 0.05 -0.04 2.98 3.45 2x7lK1 TYR 71 HD2 0.10 0.10 -0.21 -0.04 7.15 7.10 2x7lK1 TYR 71 HE2 0.04 0.07 -0.21 -0.04 6.85 6.71 2x7lK1 THR 72 H 0.25 0.63 0.20 -0.55 8.28 8.81 2x7lK1 THR 72 HA 0.12 0.37 1.29 -0.75 4.39 5.42 2x7lK1 THR 72 HB -0.06 0.10 -0.13 -0.04 4.32 4.18 2x7lK1 THR 72 HG23 0.04 -0.02 -0.30 -0.04 1.22 0.90 2x7lK1 LEU 73 H -0.67 0.64 0.32 -0.55 8.37 8.10 2x7lK1 LEU 73 HA -0.71 0.27 0.93 -0.75 4.35 4.10 2x7lK1 LEU 73 HB2 -3.07 -0.06 -0.02 -0.04 1.64 -1.55 2x7lK1 LEU 73 HB3 -1.34 -0.03 0.11 -0.04 1.64 0.34 2x7lK1 LEU 73 HG -0.41 -0.02 -0.26 -0.04 1.64 0.91 2x7lK1 LEU 73 HD13 -0.17 0.01 -0.12 -0.04 0.93 0.61 2x7lK1 LEU 73 HD23 -0.00 -0.02 -0.15 -0.04 0.89 0.68 2x7lK1 THR 74 H -0.27 0.73 0.31 -0.55 8.28 8.50 2x7lK1 THR 74 HA -0.22 0.45 1.01 -0.75 4.39 4.88 2x7lK1 THR 74 HB -0.13 -0.03 0.11 -0.04 4.32 4.22 2x7lK1 THR 74 HG23 -0.11 -0.01 -0.15 -0.04 1.22 0.90 2x7lK1 ILE 75 H -0.28 0.24 0.07 -0.55 8.25 7.73 2x7lK1 ILE 75 HA -0.50 0.20 0.74 -0.75 4.18 3.87 2x7lK1 ILE 75 HB -0.33 -0.02 0.08 -0.04 1.89 1.58 2x7lK1 ILE 75 HG12 -0.32 0.00 -0.08 -0.04 1.49 1.05 2x7lK1 ILE 75 HG13 -0.33 -0.08 -0.11 -0.04 1.21 0.65 2x7lK1 ILE 75 HG23 -0.88 -0.02 -0.21 -0.04 0.93 -0.22 2x7lK1 ILE 75 HD13 -0.45 0.02 -0.10 -0.04 0.88 0.31 2x7lK1 SER 76 H -0.25 0.74 0.28 -0.55 8.46 8.69 2x7lK1 SER 76 HA -0.13 0.05 0.56 -0.75 4.49 4.22 2x7lK1 SER 76 HB2 -0.09 -0.01 0.10 -0.04 3.95 3.91 2x7lK1 SER 76 HB3 -0.12 0.17 0.16 -0.04 3.93 4.10 2x7lK1 GLY 77 H -0.10 0.03 0.08 -0.55 8.43 7.90 2x7lK1 GLY 77 HA2 -0.07 0.44 0.35 -0.51 4.01 4.22 2x7lK1 GLY 77 HA3 -0.07 -0.10 0.38 -0.51 4.01 3.71 2x7lK1 VAL 78 H -0.10 0.88 0.25 -0.55 8.24 8.71 2x7lK1 VAL 78 HA -0.13 -0.09 0.15 -0.75 4.13 3.32 2x7lK1 VAL 78 HB -0.08 -0.06 -0.03 -0.04 2.12 1.91 2x7lK1 VAL 78 HG13 -0.15 0.10 -0.06 -0.04 0.97 0.82 2x7lK1 VAL 78 HG23 -0.06 -0.00 -0.24 -0.04 0.95 0.61 2x7lK1 GLN 79 H -0.03 0.10 0.16 -0.55 8.47 8.15 2x7lK1 GLN 79 HA -0.02 0.14 0.72 -0.75 4.36 4.44 2x7lK1 GLN 79 HB2 0.02 -0.04 0.11 -0.04 2.15 2.20 2x7lK1 GLN 79 HB3 0.00 -0.06 0.18 -0.04 2.02 2.09 2x7lK1 GLN 79 HG2 -0.02 0.10 -0.06 -0.04 2.40 2.38 2x7lK1 GLN 79 HG3 -0.02 0.16 -0.10 -0.04 2.39 2.39 2x7lK1 GLN 79 HE21 -0.00 -0.03 0.02 -0.04 6.97 6.91 2x7lK1 GLN 79 HE22 -0.01 0.08 -0.00 -0.04 7.69 7.71 2x7lK1 ARG 80 H -0.01 0.15 0.10 -0.55 8.46 8.15 2x7lK1 ARG 80 HA -0.03 0.08 0.33 -0.75 4.34 3.97 2x7lK1 ARG 80 HB2 -0.02 -0.02 0.08 -0.04 1.90 1.90 2x7lK1 ARG 80 HB3 -0.02 0.18 -0.25 -0.04 1.80 1.67 2x7lK1 ARG 80 HG2 -0.06 -0.08 -0.19 -0.04 1.67 1.29 2x7lK1 ARG 80 HG3 -0.06 0.03 -0.08 -0.04 1.67 1.51 2x7lK1 ARG 80 HD2 -0.04 0.04 -0.47 -0.04 3.22 2.71 2x7lK1 ARG 80 HD3 -0.07 0.01 -0.25 -0.04 3.22 2.86 2x7lK1 GLU 81 H 0.02 0.00 -0.13 -0.55 8.60 7.95 2x7lK1 GLU 81 HA 0.02 0.09 0.48 -0.75 4.29 4.14 2x7lK1 GLU 81 HB2 0.06 0.05 -0.01 -0.04 2.09 2.14 2x7lK1 GLU 81 HB3 0.03 0.05 0.14 -0.04 1.99 2.16 2x7lK1 GLU 81 HG2 0.07 -0.19 0.01 -0.04 2.34 2.19 2x7lK1 GLU 81 HG3 0.08 0.05 0.00 -0.04 2.34 2.43 2x7lK1 ASP 82 H 0.09 0.03 -0.22 -0.55 8.40 7.75 2x7lK1 ASP 82 HA 0.26 -0.00 0.09 -0.75 4.63 4.23 2x7lK1 ASP 82 HB2 0.08 0.12 -0.05 -0.04 2.71 2.81 2x7lK1 ASP 82 HB3 0.26 -0.01 0.02 -0.04 2.70 2.93 2x7lK1 ALA 83 H 0.07 0.20 -0.96 -0.55 8.40 7.15 2x7lK1 ALA 83 HA 0.11 0.11 0.48 -0.75 4.34 4.29 2x7lK1 ALA 83 HB3 0.02 -0.03 0.17 -0.04 1.41 1.54 2x7lK1 ALA 84 H 0.20 0.32 0.45 -0.55 8.40 8.83 2x7lK1 ALA 84 HA 0.04 -0.01 0.33 -0.75 4.34 3.95 2x7lK1 ALA 84 HB3 -0.08 0.07 -0.15 -0.04 1.41 1.21 2x7lK1 THR 85 H 0.00 0.42 0.22 -0.55 8.28 8.38 2x7lK1 THR 85 HA 0.11 0.25 0.92 -0.75 4.39 4.92 2x7lK1 THR 85 HB 0.00 -0.02 -0.00 -0.04 4.32 4.26 2x7lK1 THR 85 HG23 0.05 0.03 0.03 -0.04 1.22 1.30 2x7lK1 TYR 86 H 0.10 0.29 0.24 -0.55 8.29 8.36 2x7lK1 TYR 86 HA 0.21 0.30 1.06 -0.75 4.56 5.38 2x7lK1 TYR 86 HB2 0.11 0.08 0.10 -0.04 3.06 3.31 2x7lK1 TYR 86 HB3 0.28 -0.05 -0.04 -0.04 2.98 3.14 2x7lK1 TYR 86 HD2 0.15 0.03 -0.19 -0.04 7.15 7.10 2x7lK1 TYR 86 HE2 0.22 0.07 -0.07 -0.04 6.85 7.04 2x7lK1 TYR 87 H 0.52 0.78 0.37 -0.55 8.29 9.40 2x7lK1 TYR 87 HA 0.23 0.07 0.94 -0.75 4.56 5.06 2x7lK1 TYR 87 HB2 0.20 0.05 -0.01 -0.04 3.06 3.26 2x7lK1 TYR 87 HB3 0.21 -0.06 0.07 -0.04 2.98 3.16 2x7lK1 TYR 87 HD2 0.01 -0.11 -0.10 -0.04 7.15 6.91 2x7lK1 TYR 87 HE2 -0.05 0.07 -0.16 -0.04 6.85 6.67 2x7lK1 CYS 88 H 0.15 0.06 0.27 -0.55 8.50 8.44 2x7lK1 CYS 88 HA -0.44 0.34 1.10 -0.75 4.58 4.83 2x7lK1 CYS 88 HB2 -1.42 0.06 -0.04 -0.04 2.97 1.53 2x7lK1 CYS 88 HB3 -1.92 0.03 -0.12 -0.04 2.97 0.91 2x7lK1 LEU 89 H -0.25 0.78 0.37 -0.55 8.37 8.72 2x7lK1 LEU 89 HA -0.28 0.27 1.10 -0.75 4.35 4.69 2x7lK1 LEU 89 HB2 -0.17 -0.03 -0.15 -0.04 1.64 1.25 2x7lK1 LEU 89 HB3 0.17 -0.02 0.10 -0.04 1.64 1.85 2x7lK1 LEU 89 HG -0.24 0.03 -0.36 -0.04 1.64 1.03 2x7lK1 LEU 89 HD13 -1.02 0.06 -0.24 -0.04 0.93 -0.31 2x7lK1 LEU 89 HD23 -0.11 -0.02 -0.14 -0.04 0.89 0.58 2x7lK1 GLY 90 H -0.22 0.78 0.29 -0.55 8.43 8.73 2x7lK1 GLY 90 HA2 -0.15 0.34 1.12 -0.51 4.01 4.81 2x7lK1 GLY 90 HA3 -0.17 -0.03 0.24 -0.51 4.01 3.53 2x7lK1 GLY 91 H 0.05 0.77 0.36 -0.55 8.43 9.06 2x7lK1 GLY 91 HA2 0.17 -0.12 0.35 -0.51 4.01 3.90 2x7lK1 GLY 91 HA3 0.04 0.30 0.86 -0.51 4.01 4.70 2x7lK1 TYR 92 H -0.13 0.42 0.09 -0.55 8.29 8.12 2x7lK1 TYR 92 HA -0.68 0.19 0.71 -0.75 4.56 4.03 2x7lK1 TYR 92 HB2 -1.85 -0.07 -0.09 -0.04 3.06 1.01 2x7lK1 TYR 92 HB3 -0.50 0.07 -0.07 -0.04 2.98 2.43 2x7lK1 TYR 92 HD2 -0.98 0.00 -0.00 -0.04 7.15 6.13 2x7lK1 TYR 92 HE2 -0.20 0.01 0.01 -0.04 6.85 6.62 2x7lK1 PRO 93 HA -0.21 0.06 0.40 -0.51 4.44 4.17 2x7lK1 PRO 93 HB2 -0.28 0.04 0.01 -0.04 2.28 2.01 2x7lK1 PRO 93 HB3 -0.23 0.06 0.08 -0.04 2.02 1.90 2x7lK1 PRO 93 HG2 -0.49 0.06 0.05 -0.04 2.03 1.60 2x7lK1 PRO 93 HG3 -0.39 0.07 0.02 -0.04 2.03 1.70 2x7lK1 PRO 93 HD2 -1.73 0.07 0.16 -0.04 3.68 2.13 2x7lK1 PRO 93 HD3 -0.93 0.18 0.14 -0.04 3.65 2.99 2x7lK1 ALA 94 H -0.17 0.09 -0.23 -0.55 8.40 7.55 2x7lK1 ALA 94 HA -0.04 0.06 0.25 -0.75 4.34 3.86 2x7lK1 ALA 94 HB3 0.14 0.00 0.09 -0.04 1.41 1.60 2x7lK1 ALA 95 H -0.09 0.67 -0.34 -0.55 8.40 8.10 2x7lK1 ALA 95 HA -0.10 -0.46 0.27 -0.75 4.34 3.30 2x7lK1 ALA 95 HB3 -0.06 0.05 0.01 -0.04 1.41 1.37 2x7lK1 SER 96 H -0.42 0.12 0.15 -0.55 8.46 7.77 2x7lK1 SER 96 HA -0.09 0.10 0.38 -0.75 4.49 4.12 2x7lK1 SER 96 HB2 -0.03 0.05 0.10 -0.04 3.95 4.03 2x7lK1 SER 96 HB3 -0.08 0.03 0.14 -0.04 3.93 3.99 2x7lK1 TYR 97 H -0.54 0.14 -0.23 -0.55 8.29 7.11 2x7lK1 TYR 97 HA 0.00 0.25 0.65 -0.75 4.56 4.71 2x7lK1 TYR 97 HB2 0.01 -0.00 0.03 -0.04 3.06 3.06 2x7lK1 TYR 97 HB3 0.02 0.03 -0.10 -0.04 2.98 2.89 2x7lK1 TYR 97 HD2 0.02 0.21 -0.21 -0.04 7.15 7.14 2x7lK1 TYR 97 HE2 0.08 -0.06 0.03 -0.04 6.85 6.86 2x7lK1 ARG 98 H -0.05 -0.23 -0.11 -0.55 8.46 7.51 2x7lK1 ARG 98 HA -0.06 0.06 0.34 -0.75 4.34 3.93 2x7lK1 THR 99 H -0.08 0.18 0.15 -0.55 8.28 7.98 2x7lK1 THR 99 HA -0.09 0.24 0.76 -0.75 4.39 4.55 2x7lK1 THR 99 HB -0.23 -0.15 -0.75 -0.04 4.32 3.15 2x7lK1 THR 99 HG23 -0.23 -0.02 -0.14 -0.04 1.22 0.79 2x7lK1 ALA 100 H -0.15 0.77 0.27 -0.55 8.40 8.75 2x7lK1 ALA 100 HA -0.11 0.12 0.76 -0.75 4.34 4.36 2x7lK1 ALA 100 HB3 -0.03 0.02 -0.07 -0.04 1.41 1.28 2x7lK1 PHE 101 H 0.10 0.19 0.17 -0.55 8.34 8.24 2x7lK1 PHE 101 HA -0.02 0.23 0.99 -0.75 4.62 5.07 2x7lK1 PHE 101 HB2 -0.02 0.04 0.12 -0.04 3.15 3.24 2x7lK1 PHE 101 HB3 0.04 -0.10 -0.02 -0.04 3.06 2.95 2x7lK1 PHE 101 HD2 -0.03 0.01 -0.03 -0.04 7.28 7.18 2x7lK1 PHE 101 HE2 -0.16 0.00 -0.15 -0.04 7.38 7.04 2x7lK1 PHE 101 HZ -0.32 0.01 -0.12 -0.04 7.32 6.85 2x7lK1 GLY 102 H 0.33 0.51 0.39 -0.55 8.43 9.11 2x7lK1 GLY 102 HA2 0.08 0.02 0.31 -0.51 4.01 3.91 2x7lK1 GLY 102 HA3 0.14 -0.18 0.43 -0.51 4.01 3.89 2x7lK1 GLY 103 H 0.40 -0.04 0.04 -0.55 8.43 8.30 2x7lK1 GLY 103 HA2 0.21 -0.03 0.30 -0.51 4.01 3.98 2x7lK1 GLY 103 HA3 0.11 0.28 0.89 -0.51 4.01 4.78 2x7lK1 GLY 104 H -0.04 -0.15 0.05 -0.55 8.43 7.75 2x7lK1 GLY 104 HA2 -0.75 0.12 0.41 -0.51 4.01 3.28 2x7lK1 GLY 104 HA3 -0.36 0.06 0.37 -0.51 4.01 3.57 2x7lK1 THR 105 H -0.16 -0.02 0.13 -0.55 8.28 7.69 2x7lK1 THR 105 HA 0.01 0.43 0.52 -0.75 4.39 4.60 2x7lK1 THR 105 HB 0.06 0.35 -0.09 -0.04 4.32 4.59 2x7lK1 THR 105 HG23 0.15 -0.03 -0.07 -0.04 1.22 1.23 2x7lK1 GLU 106 H 0.02 0.50 0.32 -0.55 8.60 8.90 2x7lK1 GLU 106 HA 0.09 0.06 0.67 -0.75 4.29 4.35 2x7lK1 GLU 106 HB2 0.04 -0.03 0.22 -0.04 2.09 2.28 2x7lK1 GLU 106 HB3 0.07 0.01 -0.04 -0.04 1.99 1.99 2x7lK1 GLU 106 HG2 0.04 -0.03 0.02 -0.04 2.34 2.33 2x7lK1 GLU 106 HG3 0.02 0.05 0.08 -0.04 2.34 2.45 2x7lK1 LEU 107 H 0.17 0.65 0.36 -0.55 8.37 8.99 2x7lK1 LEU 107 HA 0.06 0.29 1.10 -0.75 4.35 5.04 2x7lK1 LEU 107 HB2 0.01 -0.02 -0.04 -0.04 1.64 1.54 2x7lK1 LEU 107 HB3 0.23 0.09 0.24 -0.04 1.64 2.16 2x7lK1 LEU 107 HG 0.06 -0.10 -0.55 -0.04 1.64 1.00 2x7lK1 LEU 107 HD13 -0.02 0.04 -0.25 -0.04 0.93 0.66 2x7lK1 LEU 107 HD23 0.00 0.06 -0.23 -0.04 0.89 0.68 2x7lK1 GLU 108 H 0.06 0.86 0.37 -0.55 8.60 9.34 2x7lK1 GLU 108 HA 0.12 0.07 0.74 -0.75 4.29 4.46 2x7lK1 GLU 108 HB2 0.12 -0.04 0.00 -0.04 2.09 2.13 2x7lK1 GLU 108 HB3 0.09 -0.06 0.11 -0.04 1.99 2.09 2x7lK1 GLU 108 HG2 0.22 -0.01 -0.22 -0.04 2.34 2.29 2x7lK1 GLU 108 HG3 0.27 0.09 0.04 -0.04 2.34 2.71 2x7lK1 ILE 109 H 0.05 0.15 0.17 -0.55 8.25 8.07 2x7lK1 ILE 109 HA -0.00 0.29 0.67 -0.75 4.18 4.39 2x7lK1 ILE 109 HB -0.02 0.04 0.12 -0.04 1.89 1.99 2x7lK1 ILE 109 HG12 -0.02 -0.07 -0.31 -0.04 1.49 1.05 2x7lK1 ILE 109 HG13 -0.02 0.12 -0.15 -0.04 1.21 1.12 2x7lK1 ILE 109 HG23 -0.09 -0.05 -0.22 -0.04 0.93 0.53 2x7lK1 ILE 109 HD13 0.02 -0.01 -0.27 -0.04 0.88 0.57 2x7lK1 ILE 110 H -0.04 0.58 0.02 -0.55 8.25 8.27 2x7lK1 ILE 110 HA -0.13 0.14 0.85 -0.75 4.18 4.29 2x7lK1 ILE 110 HB 0.02 -0.07 -0.23 -0.04 1.89 1.56 2x7lK1 ILE 110 HG12 0.21 0.07 -0.21 -0.04 1.49 1.53 2x7lK1 ILE 110 HG13 0.07 -0.13 -0.27 -0.04 1.21 0.84 2x7lK1 ILE 110 HG23 0.15 0.01 -0.11 -0.04 0.93 0.94 2x7lK1 ILE 110 HD13 0.08 -0.00 -0.16 -0.04 0.88 0.76 2x7lK1 ARG 111 H -0.87 0.25 0.08 -0.55 8.46 7.36 2x7lK1 ARG 111 HA -0.15 0.10 0.73 -0.75 4.34 4.27 2x7lK1 ARG 111 HB2 -0.17 -0.09 0.05 -0.04 1.90 1.65 2x7lK1 ARG 111 HB3 -0.25 -0.04 -0.16 -0.04 1.80 1.31 2x7lK1 ARG 111 HG2 -0.89 0.03 -0.12 -0.04 1.67 0.66 2x7lK1 ARG 111 HG3 -0.68 0.21 -0.25 -0.04 1.67 0.91 2x7lK1 ARG 111 HD2 -0.15 -0.10 -0.28 -0.04 3.22 2.65 2x7lK1 ARG 111 HD3 -0.16 0.03 -0.34 -0.04 3.22 2.71 2x7lK1 THR 112 H -0.06 0.06 0.08 -0.55 8.28 7.81 2x7lK1 THR 112 HA 0.05 0.02 0.34 -0.75 4.39 4.04 2x7lK1 THR 112 HB 0.03 -0.02 0.13 -0.04 4.32 4.42 2x7lK1 THR 112 HG23 -0.01 -0.01 0.08 -0.04 1.22 1.24 2x7lK1 VAL 113 H 0.09 0.03 0.14 -0.55 8.24 7.96 2x7lK1 VAL 113 HA 0.26 0.23 0.57 -0.75 4.13 4.43 2x7lK1 VAL 113 HB 0.08 -0.04 0.11 -0.04 2.12 2.22 2x7lK1 VAL 113 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.90 2x7lK1 VAL 113 HG23 0.04 0.01 0.07 -0.04 0.95 1.03 2x7lK1 ALA 114 H 0.29 0.70 0.37 -0.55 8.40 9.22 2x7lK1 ALA 114 HA 0.14 0.07 0.63 -0.75 4.34 4.42 2x7lK1 ALA 114 HB3 0.17 -0.02 0.03 -0.04 1.41 1.55 2x7lK1 ALA 115 H 0.12 0.14 0.13 -0.55 8.40 8.24 2x7lK1 ALA 115 HA 0.21 0.07 0.63 -0.75 4.34 4.50 2x7lK1 ALA 115 HB3 0.06 0.04 0.00 -0.04 1.41 1.47 2x7lK1 PRO 116 HA 0.00 0.36 0.32 -0.51 4.44 4.62 2x7lK1 PRO 116 HB2 -0.38 -0.02 -0.20 -0.04 2.28 1.64 2x7lK1 PRO 116 HB3 -0.90 0.03 -0.16 -0.04 2.02 0.95 2x7lK1 PRO 116 HG2 -0.22 -0.01 0.01 -0.04 2.03 1.77 2x7lK1 PRO 116 HG3 -0.57 0.01 -0.06 -0.04 2.03 1.36 2x7lK1 PRO 116 HD2 0.05 0.00 0.09 -0.04 3.68 3.77 2x7lK1 PRO 116 HD3 -0.35 0.19 0.14 -0.04 3.65 3.59 2x7lK1 SER 117 H 0.04 0.50 0.21 -0.55 8.46 8.66 2x7lK1 SER 117 HA -0.15 0.02 0.53 -0.75 4.49 4.14 2x7lK1 SER 117 HB2 0.19 -0.10 0.17 -0.04 3.95 4.17 2x7lK1 SER 117 HB3 -0.15 -0.01 0.06 -0.04 3.93 3.78 2x7lK1 VAL 118 H -0.28 0.15 0.19 -0.55 8.24 7.75 2x7lK1 VAL 118 HA -0.14 0.32 1.11 -0.75 4.13 4.66 2x7lK1 VAL 118 HB -0.19 -0.06 0.07 -0.04 2.12 1.91 2x7lK1 VAL 118 HG13 -0.14 0.02 -0.09 -0.04 0.97 0.72 2x7lK1 VAL 118 HG23 -0.19 0.06 -0.12 -0.04 0.95 0.67 2x7lK1 PHE 119 H 0.07 0.60 0.33 -0.55 8.34 8.79 2x7lK1 PHE 119 HA -0.18 0.11 0.81 -0.75 4.62 4.61 2x7lK1 PHE 119 HB2 -0.08 -0.06 0.03 -0.04 3.15 3.00 2x7lK1 PHE 119 HB3 -0.45 0.05 0.00 -0.04 3.06 2.62 2x7lK1 PHE 119 HD2 -0.03 0.02 -0.08 -0.04 7.28 7.15 2x7lK1 PHE 119 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 2x7lK1 PHE 119 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.24 2x7lK1 ILE 120 H -0.24 0.23 0.18 -0.55 8.25 7.88 2x7lK1 ILE 120 HA -0.06 0.31 1.06 -0.75 4.18 4.74 2x7lK1 ILE 120 HB 0.03 0.03 -0.15 -0.04 1.89 1.75 2x7lK1 ILE 120 HG12 0.43 -0.05 -0.22 -0.04 1.49 1.61 2x7lK1 ILE 120 HG13 0.25 0.01 -0.29 -0.04 1.21 1.14 2x7lK1 ILE 120 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.75 2x7lK1 ILE 120 HD13 0.48 0.05 -0.17 -0.04 0.88 1.20 2x7lK1 PHE 121 H 0.15 0.72 0.33 -0.55 8.34 8.99 2x7lK1 PHE 121 HA -0.04 0.19 0.90 -0.75 4.62 4.92 2x7lK1 PHE 121 HB2 0.03 -0.06 0.12 -0.04 3.15 3.20 2x7lK1 PHE 121 HB3 -0.03 0.04 0.02 -0.04 3.06 3.05 2x7lK1 PHE 121 HD2 0.03 0.02 -0.09 -0.04 7.28 7.19 2x7lK1 PHE 121 HE2 -0.01 -0.02 -0.10 -0.04 7.38 7.21 2x7lK1 PHE 121 HZ -0.17 -0.02 -0.08 -0.04 7.32 7.00 2x7lK1 PRO 122 HA -0.33 0.15 0.71 -0.51 4.44 4.46 2x7lK1 PRO 122 HB2 -0.35 0.09 -0.06 -0.04 2.28 1.92 2x7lK1 PRO 122 HB3 -1.72 0.01 -0.01 -0.04 2.02 0.26 2x7lK1 PRO 122 HG2 -0.17 0.02 0.02 -0.04 2.03 1.85 2x7lK1 PRO 122 HG3 -0.41 0.05 0.00 -0.04 2.03 1.62 2x7lK1 PRO 122 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 2x7lK1 PRO 122 HD3 -0.06 0.21 0.18 -0.04 3.65 3.94 2x7lK1 PRO 123 HA -0.14 0.03 0.50 -0.51 4.44 4.32 2x7lK1 PRO 123 HB2 -0.42 0.04 0.02 -0.04 2.28 1.88 2x7lK1 PRO 123 HB3 -0.30 -0.12 0.13 -0.04 2.02 1.69 2x7lK1 PRO 123 HG2 -1.22 0.04 -0.02 -0.04 2.03 0.79 2x7lK1 PRO 123 HG3 -0.41 0.03 -0.23 -0.04 2.03 1.37 2x7lK1 PRO 123 HD2 -0.09 0.09 0.12 -0.04 3.68 3.76 2x7lK1 PRO 123 HD3 -0.15 0.11 0.16 -0.04 3.65 3.73 2x7lK1 SER 124 H -0.09 0.10 0.22 -0.55 8.46 8.14 2x7lK1 SER 124 HA -0.03 0.15 0.52 -0.75 4.49 4.37 2x7lK1 SER 124 HB2 -0.03 -0.12 0.14 -0.04 3.95 3.90 2x7lK1 SER 124 HB3 -0.04 0.14 0.15 -0.04 3.93 4.13 2x7lK1 ASP 125 H -0.01 0.19 0.18 -0.55 8.40 8.21 2x7lK1 ASP 125 HA 0.01 0.12 0.42 -0.75 4.63 4.43 2x7lK1 ASP 125 HB2 0.00 0.03 0.08 -0.04 2.71 2.77 2x7lK1 ASP 125 HB3 0.01 0.07 0.11 -0.04 2.70 2.85 2x7lK1 GLU 126 H -0.02 0.08 -0.06 -0.55 8.60 8.06 2x7lK1 GLU 126 HA -0.01 0.13 0.36 -0.75 4.29 4.01 2x7lK1 GLU 126 HB2 -0.02 0.09 -0.00 -0.04 2.09 2.12 2x7lK1 GLU 126 HB3 -0.02 0.01 0.08 -0.04 1.99 2.03 2x7lK1 GLU 126 HG2 -0.03 -0.10 -0.03 -0.04 2.34 2.13 2x7lK1 GLU 126 HG3 -0.03 0.07 -0.03 -0.04 2.34 2.31 2x7lK1 GLN 127 H -0.04 0.01 -0.44 -0.55 8.47 7.45 2x7lK1 GLN 127 HA -0.04 0.08 0.36 -0.75 4.36 4.00 2x7lK1 GLN 127 HB2 -0.07 -0.13 0.06 -0.04 2.15 1.98 2x7lK1 GLN 127 HB3 -0.09 0.09 0.01 -0.04 2.02 1.99 2x7lK1 GLN 127 HG2 -0.07 0.09 0.06 -0.04 2.40 2.44 2x7lK1 GLN 127 HG3 -0.06 -0.03 -0.01 -0.04 2.39 2.25 2x7lK1 GLN 127 HE21 -0.13 0.07 0.12 -0.04 6.97 6.99 2x7lK1 GLN 127 HE22 -0.10 -0.09 0.08 -0.04 7.69 7.54 2x7lK1 LEU 128 H -0.04 0.37 -0.20 -0.55 8.37 7.95 2x7lK1 LEU 128 HA -0.04 0.02 0.46 -0.75 4.35 4.04 2x7lK1 LEU 128 HB2 0.00 0.10 0.14 -0.04 1.64 1.85 2x7lK1 LEU 128 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 2x7lK1 LEU 128 HG 0.15 -0.01 -0.04 -0.04 1.64 1.69 2x7lK1 LEU 128 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 2x7lK1 LEU 128 HD23 -0.09 -0.01 -0.17 -0.04 0.89 0.58 2x7lK1 LYS 129 H -0.00 0.63 -0.06 -0.55 8.42 8.43 2x7lK1 LYS 129 HA 0.01 -0.01 0.42 -0.75 4.32 3.99 2x7lK1 LYS 129 HB2 -0.00 0.08 0.15 -0.04 1.87 2.06 2x7lK1 LYS 129 HB3 -0.00 -0.02 0.16 -0.04 1.79 1.90 2x7lK1 LYS 129 HG2 0.01 -0.03 0.01 -0.04 1.46 1.40 2x7lK1 LYS 129 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 2x7lK1 LYS 129 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 2x7lK1 LYS 129 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2x7lK1 LYS 129 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2x7lK1 LYS 129 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 2x7lK1 SER 130 H -0.01 0.40 0.18 -0.55 8.46 8.49 2x7lK1 SER 130 HA -0.01 0.02 0.42 -0.75 4.49 4.17 2x7lK1 SER 130 HB2 -0.02 -0.08 0.06 -0.04 3.95 3.87 2x7lK1 SER 130 HB3 -0.02 0.23 -0.11 -0.04 3.93 3.98 2x7lK1 GLY 131 H -0.01 0.40 0.27 -0.55 8.43 8.54 2x7lK1 GLY 131 HA2 0.00 -0.05 0.42 -0.51 4.01 3.87 2x7lK1 GLY 131 HA3 -0.01 0.20 0.94 -0.51 4.01 4.63 2x7lK1 THR 132 H -0.04 0.38 0.23 -0.55 8.28 8.30 2x7lK1 THR 132 HA -0.04 0.00 0.83 -0.75 4.39 4.43 2x7lK1 THR 132 HB -0.06 0.05 -0.14 -0.04 4.32 4.12 2x7lK1 THR 132 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.94 2x7lK1 ALA 133 H -0.11 0.68 0.21 -0.55 8.40 8.64 2x7lK1 ALA 133 HA -0.25 0.09 0.80 -0.75 4.34 4.23 2x7lK1 ALA 133 HB3 -0.44 0.02 -0.06 -0.04 1.41 0.89 2x7lK1 SER 134 H -0.21 0.16 0.09 -0.55 8.46 7.96 2x7lK1 SER 134 HA -0.20 0.37 0.98 -0.75 4.49 4.89 2x7lK1 SER 134 HB2 -0.11 -0.07 0.05 -0.04 3.95 3.78 2x7lK1 SER 134 HB3 -0.09 0.04 -0.12 -0.04 3.93 3.72 2x7lK1 VAL 135 H -0.32 0.74 0.30 -0.55 8.24 8.42 2x7lK1 VAL 135 HA -0.09 0.24 0.96 -0.75 4.13 4.49 2x7lK1 VAL 135 HB -0.51 -0.05 -0.08 -0.04 2.12 1.44 2x7lK1 VAL 135 HG13 0.16 0.03 0.01 -0.04 0.97 1.13 2x7lK1 VAL 135 HG23 -0.53 -0.00 -0.02 -0.04 0.95 0.36 2x7lK1 VAL 136 H 0.18 0.62 0.31 -0.55 8.24 8.80 2x7lK1 VAL 136 HA 0.35 0.43 1.28 -0.75 4.13 5.43 2x7lK1 VAL 136 HB 0.18 -0.01 -0.01 -0.04 2.12 2.24 2x7lK1 VAL 136 HG13 0.36 -0.02 -0.24 -0.04 0.97 1.03 2x7lK1 VAL 136 HG23 0.10 0.03 -0.20 -0.04 0.95 0.83 2x7lK1 CYS 137 H 0.44 0.56 0.33 -0.55 8.50 9.28 2x7lK1 CYS 137 HA 0.13 0.26 1.03 -0.75 4.58 5.24 2x7lK1 CYS 137 HB2 -0.17 -0.03 -0.02 -0.04 2.97 2.70 2x7lK1 CYS 137 HB3 -0.10 -0.09 0.04 -0.04 2.97 2.78 2x7lK1 LEU 138 H 0.11 0.84 0.37 -0.55 8.37 9.15 2x7lK1 LEU 138 HA 0.14 0.29 0.89 -0.75 4.35 4.92 2x7lK1 LEU 138 HB2 0.36 -0.01 -0.08 -0.04 1.64 1.87 2x7lK1 LEU 138 HB3 0.32 -0.04 0.11 -0.04 1.64 1.99 2x7lK1 LEU 138 HG 0.21 -0.01 -0.05 -0.04 1.64 1.75 2x7lK1 LEU 138 HD13 0.26 -0.03 -0.14 -0.04 0.93 0.98 2x7lK1 LEU 138 HD23 0.14 -0.04 0.00 -0.04 0.89 0.95 2x7lK1 LEU 139 H 0.08 0.40 0.09 -0.55 8.37 8.40 2x7lK1 LEU 139 HA -0.08 0.27 0.70 -0.75 4.35 4.49 2x7lK1 LEU 139 HB2 -0.21 -0.22 0.15 -0.04 1.64 1.32 2x7lK1 LEU 139 HB3 -0.66 0.06 -0.04 -0.04 1.64 0.95 2x7lK1 LEU 139 HG -0.20 0.13 -0.30 -0.04 1.64 1.23 2x7lK1 LEU 139 HD13 -0.12 -0.01 -0.33 -0.04 0.93 0.42 2x7lK1 LEU 139 HD23 -0.43 0.01 -0.16 -0.04 0.89 0.26 2x7lK1 ASN 140 H 0.21 0.49 0.09 -0.55 8.53 8.77 2x7lK1 ASN 140 HA 0.20 0.02 0.71 -0.75 4.76 4.94 2x7lK1 ASN 140 HB2 0.23 -0.02 0.09 -0.04 2.88 3.14 2x7lK1 ASN 140 HB3 0.30 0.03 0.12 -0.04 2.79 3.20 2x7lK1 ASN 140 HD21 0.10 -0.03 -0.01 -0.04 7.03 7.05 2x7lK1 ASN 140 HD22 0.16 0.04 -0.16 -0.04 7.74 7.74 2x7lK1 ASN 141 H 0.19 0.13 0.29 -0.55 8.53 8.59 2x7lK1 ASN 141 HA 0.15 0.10 0.55 -0.75 4.76 4.82 2x7lK1 ASN 141 HB2 0.12 0.00 -0.01 -0.04 2.88 2.95 2x7lK1 ASN 141 HB3 0.10 0.01 0.04 -0.04 2.79 2.90 2x7lK1 ASN 141 HD21 0.05 -0.01 0.01 -0.04 7.03 7.04 2x7lK1 ASN 141 HD22 0.07 0.02 0.00 -0.04 7.74 7.79 2x7lK1 PHE 142 H 0.10 0.02 0.13 -0.55 8.34 8.03 2x7lK1 PHE 142 HA 0.08 0.09 0.58 -0.75 4.62 4.62 2x7lK1 PHE 142 HB2 -0.30 0.17 -0.17 -0.04 3.15 2.81 2x7lK1 PHE 142 HB3 -0.10 0.04 -0.62 -0.04 3.06 2.34 2x7lK1 PHE 142 HD2 -0.36 0.05 -0.39 -0.04 7.28 6.54 2x7lK1 PHE 142 HE2 -0.04 -0.06 -0.25 -0.04 7.38 6.98 2x7lK1 PHE 142 HZ -0.05 -0.01 -0.17 -0.04 7.32 7.06 2x7lK1 TYR 143 H 0.33 0.25 0.23 -0.55 8.29 8.55 2x7lK1 TYR 143 HA 0.06 0.12 0.76 -0.75 4.56 4.75 2x7lK1 TYR 143 HB2 0.05 -0.01 -0.19 -0.04 3.06 2.87 2x7lK1 TYR 143 HB3 0.09 0.11 0.02 -0.04 2.98 3.16 2x7lK1 TYR 143 HD2 0.12 0.13 -0.12 -0.04 7.15 7.24 2x7lK1 TYR 143 HE2 0.11 0.04 0.04 -0.04 6.85 7.00 2x7lK1 PRO 144 HA -1.39 0.14 0.35 -0.51 4.44 3.03 2x7lK1 PRO 144 HB2 -0.31 -0.16 0.18 -0.04 2.28 1.95 2x7lK1 PRO 144 HB3 -0.59 0.09 0.14 -0.04 2.02 1.62 2x7lK1 PRO 144 HG2 -0.07 0.08 0.05 -0.04 2.03 2.04 2x7lK1 PRO 144 HG3 -0.17 0.05 0.11 -0.04 2.03 1.97 2x7lK1 PRO 144 HD2 -0.17 0.02 0.42 -0.04 3.68 3.91 2x7lK1 PRO 144 HD3 -0.14 0.11 0.22 -0.04 3.65 3.80 2x7lK1 ARG 145 H -0.39 0.12 0.13 -0.55 8.46 7.77 2x7lK1 ARG 145 HA -0.64 0.14 0.42 -0.75 4.34 3.51 2x7lK1 ARG 145 HB2 -0.84 0.01 0.10 -0.04 1.90 1.13 2x7lK1 ARG 145 HB3 -0.34 -0.01 -0.02 -0.04 1.80 1.39 2x7lK1 ARG 145 HG2 -0.36 -0.02 0.03 -0.04 1.67 1.29 2x7lK1 ARG 145 HG3 -1.28 0.02 0.04 -0.04 1.67 0.41 2x7lK1 ARG 145 HD2 -0.30 0.06 -0.00 -0.04 3.22 2.93 2x7lK1 ARG 145 HD3 -0.51 -0.00 0.00 -0.04 3.22 2.67 2x7lK1 GLU 146 H -0.08 -0.04 -0.20 -0.55 8.60 7.73 2x7lK1 GLU 146 HA -0.00 0.08 0.53 -0.75 4.29 4.15 2x7lK1 GLU 146 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.06 2x7lK1 GLU 146 HB3 -0.01 0.05 0.00 -0.04 1.99 1.99 2x7lK1 GLU 146 HG2 -0.04 0.03 0.01 -0.04 2.34 2.30 2x7lK1 GLU 146 HG3 -0.05 0.04 -0.03 -0.04 2.34 2.27 2x7lK1 ALA 147 H 0.04 0.31 0.25 -0.55 8.40 8.46 2x7lK1 ALA 147 HA 0.07 0.24 0.42 -0.75 4.34 4.31 2x7lK1 ALA 147 HB3 0.03 0.03 -0.09 -0.04 1.41 1.33 2x7lK1 LYS 148 H -0.03 0.38 0.24 -0.55 8.42 8.46 2x7lK1 LYS 148 HA -0.02 0.14 0.71 -0.75 4.32 4.39 2x7lK1 LYS 148 HB2 -0.02 0.00 -0.07 -0.04 1.87 1.75 2x7lK1 LYS 148 HB3 -0.03 -0.02 0.00 -0.04 1.79 1.70 2x7lK1 LYS 148 HG2 -0.02 0.04 -0.06 -0.04 1.46 1.38 2x7lK1 LYS 148 HG3 -0.01 0.03 0.12 -0.04 1.46 1.56 2x7lK1 LYS 148 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 2x7lK1 LYS 148 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.54 2x7lK1 LYS 148 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2x7lK1 LYS 148 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 2x7lK1 VAL 149 H -0.06 0.23 0.10 -0.55 8.24 7.96 2x7lK1 VAL 149 HA -0.19 0.39 0.97 -0.75 4.13 4.54 2x7lK1 VAL 149 HB -0.12 -0.05 0.03 -0.04 2.12 1.94 2x7lK1 VAL 149 HG13 -0.51 -0.00 -0.21 -0.04 0.97 0.21 2x7lK1 VAL 149 HG23 -0.17 -0.01 -0.25 -0.04 0.95 0.49 2x7lK1 GLN 150 H -0.21 0.77 0.29 -0.55 8.47 8.77 2x7lK1 GLN 150 HA -0.04 0.16 0.85 -0.75 4.36 4.57 2x7lK1 GLN 150 HB2 -0.09 -0.04 0.09 -0.04 2.15 2.07 2x7lK1 GLN 150 HB3 -0.02 -0.01 -0.05 -0.04 2.02 1.89 2x7lK1 GLN 150 HG2 -0.05 -0.02 -0.30 -0.04 2.40 2.00 2x7lK1 GLN 150 HG3 -0.05 0.02 -0.13 -0.04 2.39 2.18 2x7lK1 GLN 150 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2x7lK1 GLN 150 HE22 0.01 0.06 0.05 -0.04 7.69 7.78 2x7lK1 TRP 151 H 0.18 0.29 0.18 -0.55 7.97 8.08 2x7lK1 TRP 151 HA 0.02 0.27 1.06 -0.75 4.62 5.22 2x7lK1 TRP 151 HB2 0.02 0.02 0.10 -0.04 3.23 3.33 2x7lK1 TRP 151 HB3 0.03 -0.00 -0.06 -0.04 3.23 3.16 2x7lK1 TRP 151 HD1 0.01 0.04 -0.16 -0.04 7.22 7.07 2x7lK1 TRP 151 HE1 0.02 -0.07 -0.28 -0.04 10.20 9.83 2x7lK1 TRP 151 HE3 0.07 0.14 -0.09 -0.04 7.59 7.67 2x7lK1 TRP 151 HZ2 0.05 0.11 -0.20 -0.04 7.44 7.35 2x7lK1 TRP 151 HZ3 0.13 -0.01 -0.30 -0.04 7.13 6.90 2x7lK1 TRP 151 HH2 0.09 -0.01 -0.49 -0.04 7.19 6.74 2x7lK1 LYS 152 H 0.23 0.77 0.20 -0.55 8.42 9.07 2x7lK1 LYS 152 HA 0.10 0.27 0.70 -0.75 4.32 4.64 2x7lK1 LYS 152 HB2 0.04 0.03 -0.09 -0.04 1.87 1.81 2x7lK1 LYS 152 HB3 0.03 -0.16 -0.14 -0.04 1.79 1.48 2x7lK1 LYS 152 HG2 0.02 -0.01 -0.63 -0.04 1.46 0.80 2x7lK1 LYS 152 HG3 0.04 -0.02 -0.41 -0.04 1.46 1.02 2x7lK1 LYS 152 HD2 -0.01 -0.00 -0.19 -0.04 1.69 1.45 2x7lK1 LYS 152 HD3 -0.00 -0.03 -0.16 -0.04 1.68 1.45 2x7lK1 LYS 152 HE2 0.00 0.13 -0.15 -0.04 2.99 2.93 2x7lK1 LYS 152 HE3 0.00 -0.03 -0.15 -0.04 2.99 2.77 2x7lK1 VAL 153 H 0.05 0.87 0.14 -0.55 8.24 8.74 2x7lK1 VAL 153 HA -0.02 0.06 0.68 -0.75 4.13 4.09 2x7lK1 VAL 153 HB -0.09 0.12 0.14 -0.04 2.12 2.25 2x7lK1 VAL 153 HG13 -0.44 0.00 -0.10 -0.04 0.97 0.40 2x7lK1 VAL 153 HG23 0.20 -0.01 -0.15 -0.04 0.95 0.95 2x7lK1 ASP 154 H -0.18 0.58 0.22 -0.55 8.40 8.48 2x7lK1 ASP 154 HA -0.09 0.07 0.39 -0.75 4.63 4.24 2x7lK1 ASP 154 HB2 0.06 0.15 -0.04 -0.04 2.71 2.84 2x7lK1 ASP 154 HB3 0.00 0.01 0.23 -0.04 2.70 2.90 2x7lK1 ASN 155 H -0.03 0.11 -0.28 -0.55 8.53 7.78 2x7lK1 ASN 155 HA -0.01 -0.03 0.09 -0.75 4.76 4.06 2x7lK1 ASN 155 HB2 -0.01 0.12 -0.16 -0.04 2.88 2.79 2x7lK1 ASN 155 HB3 -0.01 0.00 0.13 -0.04 2.79 2.87 2x7lK1 ASN 155 HD21 -0.02 0.00 -0.06 -0.04 7.03 6.91 2x7lK1 ASN 155 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 2x7lK1 ALA 156 H -0.02 0.28 -0.75 -0.55 8.40 7.37 2x7lK1 ALA 156 HA 0.00 0.08 0.79 -0.75 4.34 4.46 2x7lK1 ALA 156 HB3 -0.02 0.07 0.06 -0.04 1.41 1.48 2x7lK1 LEU 157 H 0.02 0.13 0.10 -0.55 8.37 8.07 2x7lK1 LEU 157 HA 0.07 0.19 0.55 -0.75 4.35 4.41 2x7lK1 LEU 157 HB2 0.03 -0.03 0.09 -0.04 1.64 1.69 2x7lK1 LEU 157 HB3 0.04 0.05 -0.04 -0.04 1.64 1.66 2x7lK1 LEU 157 HG 0.02 -0.02 -0.08 -0.04 1.64 1.52 2x7lK1 LEU 157 HD13 0.01 0.00 -0.03 -0.04 0.93 0.88 2x7lK1 LEU 157 HD23 0.03 0.02 -0.14 -0.04 0.89 0.76 2x7lK1 GLN 158 H 0.13 0.52 0.41 -0.55 8.47 8.99 2x7lK1 GLN 158 HA 0.05 0.10 0.89 -0.75 4.36 4.65 2x7lK1 GLN 158 HB2 0.18 0.04 0.08 -0.04 2.15 2.41 2x7lK1 GLN 158 HB3 0.05 -0.10 -0.02 -0.04 2.02 1.91 2x7lK1 GLN 158 HG2 0.05 0.10 -0.23 -0.04 2.40 2.28 2x7lK1 GLN 158 HG3 0.02 -0.02 -0.10 -0.04 2.39 2.24 2x7lK1 GLN 158 HE21 0.00 0.00 0.06 -0.04 6.97 6.99 2x7lK1 GLN 158 HE22 0.01 -0.19 0.11 -0.04 7.69 7.59 2x7lK1 SER 159 H 0.05 0.02 0.14 -0.55 8.46 8.12 2x7lK1 SER 159 HA 0.09 0.24 0.96 -0.75 4.49 5.03 2x7lK1 SER 159 HB2 0.04 0.07 0.02 -0.04 3.95 4.04 2x7lK1 SER 159 HB3 0.05 0.07 -0.13 -0.04 3.93 3.87 2x7lK1 GLY 160 H 0.03 0.11 0.20 -0.55 8.43 8.22 2x7lK1 GLY 160 HA2 0.02 0.14 0.48 -0.51 4.01 4.14 2x7lK1 GLY 160 HA3 0.02 0.03 0.39 -0.51 4.01 3.94 2x7lK1 ASN 161 H 0.00 -0.07 -0.15 -0.55 8.53 7.77 2x7lK1 ASN 161 HA -0.03 0.17 0.54 -0.75 4.76 4.69 2x7lK1 ASN 161 HB2 -0.08 0.28 0.23 -0.04 2.88 3.27 2x7lK1 ASN 161 HB3 -0.03 -0.04 0.13 -0.04 2.79 2.81 2x7lK1 ASN 161 HD21 -0.06 -0.01 -0.09 -0.04 7.03 6.82 2x7lK1 ASN 161 HD22 -0.11 0.04 -0.16 -0.04 7.74 7.48 2x7lK1 SER 162 H 0.03 0.31 -0.55 -0.55 8.46 7.70 2x7lK1 SER 162 HA -0.01 0.31 0.89 -0.75 4.49 4.93 2x7lK1 SER 162 HB2 0.24 -0.13 -0.12 -0.04 3.95 3.90 2x7lK1 SER 162 HB3 0.16 0.21 0.05 -0.04 3.93 4.30 2x7lK1 GLN 163 H 0.12 0.20 0.25 -0.55 8.47 8.50 2x7lK1 GLN 163 HA 0.07 0.06 0.62 -0.75 4.36 4.35 2x7lK1 GLN 163 HB2 0.03 0.04 -0.14 -0.04 2.15 2.03 2x7lK1 GLN 163 HB3 0.04 -0.02 -0.01 -0.04 2.02 1.99 2x7lK1 GLN 163 HG2 0.03 -0.00 0.12 -0.04 2.40 2.51 2x7lK1 GLN 163 HG3 0.03 0.12 0.21 -0.04 2.39 2.71 2x7lK1 GLN 163 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2x7lK1 GLN 163 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.62 2x7lK1 GLU 164 H 0.06 0.18 0.21 -0.55 8.60 8.51 2x7lK1 GLU 164 HA 0.10 0.48 1.22 -0.75 4.29 5.33 2x7lK1 GLU 164 HB2 0.06 -0.00 0.07 -0.04 2.09 2.17 2x7lK1 GLU 164 HB3 0.06 -0.02 0.00 -0.04 1.99 2.00 2x7lK1 GLU 164 HG2 0.09 0.00 -0.09 -0.04 2.34 2.30 2x7lK1 GLU 164 HG3 0.11 -0.09 -0.26 -0.04 2.34 2.06 2x7lK1 SER 165 H 0.08 0.34 0.31 -0.55 8.46 8.64 2x7lK1 SER 165 HA 0.06 0.10 0.73 -0.75 4.49 4.63 2x7lK1 SER 165 HB2 0.05 0.04 -0.11 -0.04 3.95 3.89 2x7lK1 SER 165 HB3 0.06 -0.03 0.07 -0.04 3.93 3.99 2x7lK1 VAL 166 H 0.07 0.21 0.18 -0.55 8.24 8.15 2x7lK1 VAL 166 HA 0.12 0.29 1.17 -0.75 4.13 4.96 2x7lK1 VAL 166 HB 0.08 -0.09 -0.03 -0.04 2.12 2.04 2x7lK1 VAL 166 HG13 0.04 0.01 0.02 -0.04 0.97 1.01 2x7lK1 VAL 166 HG23 0.12 0.06 0.00 -0.04 0.95 1.10 2x7lK1 THR 167 H 0.15 0.46 0.30 -0.55 8.28 8.64 2x7lK1 THR 167 HA 0.08 0.06 0.53 -0.75 4.39 4.31 2x7lK1 THR 167 HB 0.05 -0.07 0.16 -0.04 4.32 4.41 2x7lK1 THR 167 HG23 0.07 0.01 -0.01 -0.04 1.22 1.25 2x7lK1 GLU 168 H 0.04 0.06 0.13 -0.55 8.60 8.29 2x7lK1 GLU 168 HA 0.13 0.15 0.73 -0.75 4.29 4.55 2x7lK1 GLU 168 HB2 0.02 -0.03 0.10 -0.04 2.09 2.15 2x7lK1 GLU 168 HB3 0.01 0.09 0.11 -0.04 1.99 2.16 2x7lK1 GLU 168 HG2 0.07 0.01 -0.06 -0.04 2.34 2.31 2x7lK1 GLU 168 HG3 0.04 -0.02 0.05 -0.04 2.34 2.36 2x7lK1 GLN 169 H -0.07 0.09 0.11 -0.55 8.47 8.05 2x7lK1 GLN 169 HA -0.74 0.34 0.54 -0.75 4.36 3.75 2x7lK1 GLN 169 HB2 -0.24 -0.07 0.14 -0.04 2.15 1.94 2x7lK1 GLN 169 HB3 -0.14 0.02 0.05 -0.04 2.02 1.92 2x7lK1 GLN 169 HG2 -0.26 -0.12 -0.08 -0.04 2.40 1.90 2x7lK1 GLN 169 HG3 -0.77 0.18 -0.03 -0.04 2.39 1.73 2x7lK1 GLN 169 HE21 0.19 -0.11 0.17 -0.04 6.97 7.18 2x7lK1 GLN 169 HE22 0.34 -0.04 0.07 -0.04 7.69 8.02 2x7lK1 ASP 170 H -0.26 0.31 0.03 -0.55 8.40 7.93 2x7lK1 ASP 170 HA -0.08 0.10 0.36 -0.75 4.63 4.26 2x7lK1 ASP 170 HB2 -0.09 0.17 0.02 -0.04 2.71 2.77 2x7lK1 ASP 170 HB3 -0.09 -0.26 -0.03 -0.04 2.70 2.27 2x7lK1 SER 171 H -0.04 0.15 0.17 -0.55 8.46 8.19 2x7lK1 SER 171 HA -0.02 0.33 0.54 -0.75 4.49 4.58 2x7lK1 SER 171 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 2x7lK1 SER 171 HB3 -0.01 0.14 0.13 -0.04 3.93 4.15 2x7lK1 LYS 172 H -0.03 -0.17 -0.20 -0.55 8.42 7.46 2x7lK1 LYS 172 HA -0.02 0.18 0.69 -0.75 4.32 4.41 2x7lK1 LYS 172 HB2 -0.01 0.03 0.09 -0.04 1.87 1.94 2x7lK1 LYS 172 HB3 -0.01 0.09 -0.03 -0.04 1.79 1.80 2x7lK1 LYS 172 HG2 -0.01 0.03 -0.12 -0.04 1.46 1.32 2x7lK1 LYS 172 HG3 -0.01 -0.10 -0.02 -0.04 1.46 1.28 2x7lK1 LYS 172 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 2x7lK1 LYS 172 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.63 2x7lK1 LYS 172 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2x7lK1 LYS 172 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.84 2x7lK1 ASP 173 H -0.05 -0.11 -0.01 -0.55 8.40 7.68 2x7lK1 ASP 173 HA -0.03 0.26 0.74 -0.75 4.63 4.85 2x7lK1 ASP 173 HB2 -0.02 -0.08 0.02 -0.04 2.71 2.59 2x7lK1 ASP 173 HB3 -0.01 0.07 0.14 -0.04 2.70 2.87 2x7lK1 SER 174 H -0.08 0.09 -0.13 -0.55 8.46 7.79 2x7lK1 SER 174 HA -0.15 0.22 0.28 -0.75 4.49 4.09 2x7lK1 SER 174 HB2 -0.15 -0.08 -0.18 -0.04 3.95 3.51 2x7lK1 SER 174 HB3 -0.22 0.06 0.10 -0.04 3.93 3.83 2x7lK1 THR 175 H -0.10 -0.15 -0.62 -0.55 8.28 6.87 2x7lK1 THR 175 HA 0.02 0.16 0.19 -0.75 4.39 4.01 2x7lK1 THR 175 HB 0.01 -0.04 0.16 -0.04 4.32 4.41 2x7lK1 THR 175 HG23 0.06 0.06 -0.17 -0.04 1.22 1.13 2x7lK1 TYR 176 H -0.09 -0.08 0.26 -0.55 8.29 7.83 2x7lK1 TYR 176 HA -0.09 0.21 0.52 -0.75 4.56 4.45 2x7lK1 TYR 176 HB2 -1.07 0.25 0.03 -0.04 3.06 2.23 2x7lK1 TYR 176 HB3 -0.36 -0.13 0.11 -0.04 2.98 2.56 2x7lK1 TYR 176 HD2 -0.12 0.11 -0.16 -0.04 7.15 6.95 2x7lK1 TYR 176 HE2 0.07 -0.02 -0.01 -0.04 6.85 6.85 2x7lK1 SER 177 H 0.25 0.27 0.12 -0.55 8.46 8.55 2x7lK1 SER 177 HA 0.48 0.43 0.59 -0.75 4.49 5.24 2x7lK1 SER 177 HB2 0.14 -0.07 0.03 -0.04 3.95 4.00 2x7lK1 SER 177 HB3 0.17 0.05 0.05 -0.04 3.93 4.15 2x7lK1 LEU 178 H 0.23 0.27 0.24 -0.55 8.37 8.57 2x7lK1 LEU 178 HA 0.15 0.33 1.13 -0.75 4.35 5.22 2x7lK1 LEU 178 HB2 0.21 0.02 -0.06 -0.04 1.64 1.78 2x7lK1 LEU 178 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 2x7lK1 LEU 178 HG 0.09 -0.06 0.05 -0.04 1.64 1.68 2x7lK1 LEU 178 HD13 0.08 0.01 -0.12 -0.04 0.93 0.85 2x7lK1 LEU 178 HD23 0.02 -0.01 -0.22 -0.04 0.89 0.64 2x7lK1 SER 179 H 0.10 0.28 0.25 -0.55 8.46 8.54 2x7lK1 SER 179 HA 0.12 0.27 0.79 -0.75 4.49 4.92 2x7lK1 SER 179 HB2 0.10 0.01 0.04 -0.04 3.95 4.06 2x7lK1 SER 179 HB3 0.09 0.06 0.05 -0.04 3.93 4.08 2x7lK1 SER 180 H 0.17 0.65 0.30 -0.55 8.46 9.03 2x7lK1 SER 180 HA 0.20 0.29 1.10 -0.75 4.49 5.32 2x7lK1 SER 180 HB2 0.07 -0.03 -0.00 -0.04 3.95 3.94 2x7lK1 SER 180 HB3 0.31 -0.06 0.07 -0.04 3.93 4.20 2x7lK1 THR 181 H 0.20 0.60 0.34 -0.55 8.28 8.88 2x7lK1 THR 181 HA 0.08 0.40 1.06 -0.75 4.39 5.18 2x7lK1 THR 181 HB 0.03 -0.01 0.08 -0.04 4.32 4.38 2x7lK1 THR 181 HG23 -0.04 -0.01 -0.23 -0.04 1.22 0.90 2x7lK1 LEU 182 H -0.46 0.62 0.26 -0.55 8.37 8.23 2x7lK1 LEU 182 HA -0.40 0.29 0.89 -0.75 4.35 4.38 2x7lK1 LEU 182 HB2 -2.52 -0.03 -0.02 -0.04 1.64 -0.97 2x7lK1 LEU 182 HB3 -1.11 -0.07 0.11 -0.04 1.64 0.53 2x7lK1 LEU 182 HG -0.40 0.05 -0.19 -0.04 1.64 1.07 2x7lK1 LEU 182 HD13 -0.32 0.01 -0.30 -0.04 0.93 0.28 2x7lK1 LEU 182 HD23 -0.42 -0.02 -0.15 -0.04 0.89 0.26 2x7lK1 THR 183 H -0.18 0.88 0.36 -0.55 8.28 8.79 2x7lK1 THR 183 HA -0.17 0.34 1.17 -0.75 4.39 4.97 2x7lK1 THR 183 HB -0.08 -0.00 0.07 -0.04 4.32 4.27 2x7lK1 THR 183 HG23 -0.08 -0.02 -0.15 -0.04 1.22 0.93 2x7lK1 LEU 184 H -0.13 0.70 0.34 -0.55 8.37 8.74 2x7lK1 LEU 184 HA -0.04 0.07 0.60 -0.75 4.35 4.23 2x7lK1 LEU 184 HB2 -0.07 0.00 -0.18 -0.04 1.64 1.35 2x7lK1 LEU 184 HB3 0.00 0.02 -0.06 -0.04 1.64 1.56 2x7lK1 LEU 184 HG -0.03 0.15 0.15 -0.04 1.64 1.86 2x7lK1 LEU 184 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2x7lK1 LEU 184 HD23 0.01 -0.03 0.13 -0.04 0.89 0.95 2x7lK1 SER 185 H -0.00 0.10 0.18 -0.55 8.46 8.20 2x7lK1 SER 185 HA -0.01 0.22 0.59 -0.75 4.49 4.54 2x7lK1 SER 185 HB2 0.01 0.08 0.28 -0.04 3.95 4.28 2x7lK1 SER 185 HB3 0.00 0.09 0.23 -0.04 3.93 4.22 2x7lK1 LYS 186 H 0.02 0.44 0.01 -0.55 8.42 8.33 2x7lK1 LYS 186 HA 0.10 0.11 0.33 -0.75 4.32 4.11 2x7lK1 LYS 186 HB2 0.02 -0.01 0.03 -0.04 1.87 1.87 2x7lK1 LYS 186 HB3 0.04 -0.01 0.10 -0.04 1.79 1.88 2x7lK1 LYS 186 HG2 0.08 -0.01 -0.11 -0.04 1.46 1.38 2x7lK1 LYS 186 HG3 0.09 0.01 0.02 -0.04 1.46 1.54 2x7lK1 LYS 186 HD2 0.02 0.25 0.08 -0.04 1.69 2.01 2x7lK1 LYS 186 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 2x7lK1 LYS 186 HE2 0.03 -0.00 -0.07 -0.04 2.99 2.90 2x7lK1 LYS 186 HE3 0.05 -0.02 -0.07 -0.04 2.99 2.92 2x7lK1 ALA 187 H 0.05 0.08 -0.19 -0.55 8.40 7.79 2x7lK1 ALA 187 HA 0.05 0.11 0.36 -0.75 4.34 4.11 2x7lK1 ALA 187 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 2x7lK1 ASP 188 H 0.08 0.08 -0.14 -0.55 8.40 7.87 2x7lK1 ASP 188 HA 0.13 0.07 0.37 -0.75 4.63 4.45 2x7lK1 ASP 188 HB2 0.08 0.03 0.01 -0.04 2.71 2.79 2x7lK1 ASP 188 HB3 0.11 0.05 0.01 -0.04 2.70 2.83 2x7lK1 TYR 189 H 0.21 0.21 -0.59 -0.55 8.29 7.57 2x7lK1 TYR 189 HA 0.21 0.06 0.48 -0.75 4.56 4.56 2x7lK1 TYR 189 HB2 -0.00 0.03 -0.03 -0.04 3.06 3.01 2x7lK1 TYR 189 HB3 0.04 0.09 0.06 -0.04 2.98 3.14 2x7lK1 TYR 189 HD2 -0.10 -0.01 -0.07 -0.04 7.15 6.93 2x7lK1 TYR 189 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.74 2x7lK1 GLU 190 H 0.12 0.35 -0.10 -0.55 8.60 8.43 2x7lK1 GLU 190 HA -0.07 0.07 0.47 -0.75 4.29 4.00 2x7lK1 GLU 190 HB2 0.03 0.07 0.12 -0.04 2.09 2.27 2x7lK1 GLU 190 HB3 0.00 -0.05 0.03 -0.04 1.99 1.94 2x7lK1 GLU 190 HG2 0.08 0.20 0.06 -0.04 2.34 2.64 2x7lK1 GLU 190 HG3 0.04 -0.08 -0.00 -0.04 2.34 2.26 2x7lK1 LYS 191 H 0.06 0.22 -0.24 -0.55 8.42 7.90 2x7lK1 LYS 191 HA -0.12 0.01 0.30 -0.75 4.32 3.74 2x7lK1 LYS 191 HB2 0.12 0.09 0.05 -0.04 1.87 2.09 2x7lK1 LYS 191 HB3 -0.26 -0.03 0.01 -0.04 1.79 1.46 2x7lK1 LYS 191 HG2 -0.06 -0.02 0.03 -0.04 1.46 1.36 2x7lK1 LYS 191 HG3 0.00 0.06 0.02 -0.04 1.46 1.51 2x7lK1 LYS 191 HD2 0.07 -0.05 -0.07 -0.04 1.69 1.59 2x7lK1 LYS 191 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.66 2x7lK1 LYS 191 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2x7lK1 LYS 191 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 2x7lK1 HIS 192 H 0.04 0.37 -0.55 -0.55 8.41 7.73 2x7lK1 HIS 192 HA -0.15 0.08 0.78 -0.75 4.63 4.60 2x7lK1 HIS 192 HB2 -0.26 0.05 -0.08 -0.04 3.26 2.93 2x7lK1 HIS 192 HB3 -0.36 -0.12 -0.07 -0.04 3.20 2.60 2x7lK1 HIS 192 HD2 -0.09 -0.02 -0.06 -0.04 6.97 6.75 2x7lK1 HIS 192 HE1 0.01 -0.06 -0.07 -0.04 7.75 7.59 2x7lK1 LYS 193 H -0.16 0.06 0.15 -0.55 8.42 7.92 2x7lK1 LYS 193 HA -0.14 0.24 0.89 -0.75 4.32 4.56 2x7lK1 LYS 193 HB2 -0.09 0.06 0.07 -0.04 1.87 1.87 2x7lK1 LYS 193 HB3 -0.10 -0.03 0.11 -0.04 1.79 1.73 2x7lK1 LYS 193 HG2 -0.04 -0.18 0.03 -0.04 1.46 1.24 2x7lK1 LYS 193 HG3 -0.04 0.13 0.13 -0.04 1.46 1.64 2x7lK1 LYS 193 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 2x7lK1 LYS 193 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.55 2x7lK1 LYS 193 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2x7lK1 LYS 193 HE3 -0.02 0.05 0.03 -0.04 2.99 3.02 2x7lK1 VAL 194 H -0.25 0.07 0.14 -0.55 8.24 7.66 2x7lK1 VAL 194 HA -0.29 0.33 1.28 -0.75 4.13 4.70 2x7lK1 VAL 194 HB -0.13 -0.07 0.15 -0.04 2.12 2.03 2x7lK1 VAL 194 HG13 -0.10 0.03 -0.20 -0.04 0.97 0.66 2x7lK1 VAL 194 HG23 -0.08 -0.01 -0.08 -0.04 0.95 0.74 2x7lK1 TYR 195 H -0.56 0.47 0.26 -0.55 8.29 7.91 2x7lK1 TYR 195 HA -0.09 0.10 0.93 -0.75 4.56 4.74 2x7lK1 TYR 195 HB2 -1.07 0.00 0.09 -0.04 3.06 2.05 2x7lK1 TYR 195 HB3 0.01 0.02 -0.06 -0.04 2.98 2.91 2x7lK1 TYR 195 HD2 -0.15 0.01 -0.08 -0.04 7.15 6.89 2x7lK1 TYR 195 HE2 -0.15 0.09 -0.06 -0.04 6.85 6.68 2x7lK1 ALA 196 H 0.17 0.83 0.41 -0.55 8.40 9.26 2x7lK1 ALA 196 HA 0.08 0.19 1.03 -0.75 4.34 4.88 2x7lK1 ALA 196 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.28 2x7lK1 CYS 197 H -0.04 0.54 0.23 -0.55 8.50 8.68 2x7lK1 CYS 197 HA -0.49 0.23 0.99 -0.75 4.58 4.55 2x7lK1 CYS 197 HB2 -0.62 -0.04 -0.11 -0.04 2.97 2.16 2x7lK1 CYS 197 HB3 -0.23 0.10 0.19 -0.04 2.97 2.99 2x7lK1 GLU 198 H -0.25 0.67 0.28 -0.55 8.60 8.76 2x7lK1 GLU 198 HA -0.13 0.18 0.81 -0.75 4.29 4.40 2x7lK1 GLU 198 HB2 -0.08 -0.05 -0.04 -0.04 2.09 1.88 2x7lK1 GLU 198 HB3 -0.10 -0.12 0.08 -0.04 1.99 1.81 2x7lK1 GLU 198 HG2 -0.08 0.10 -0.23 -0.04 2.34 2.09 2x7lK1 GLU 198 HG3 -0.06 0.05 -0.08 -0.04 2.34 2.21 2x7lK1 VAL 199 H -0.12 0.59 0.15 -0.55 8.24 8.31 2x7lK1 VAL 199 HA -0.15 0.18 0.90 -0.75 4.13 4.31 2x7lK1 VAL 199 HB -0.14 0.24 0.17 -0.04 2.12 2.35 2x7lK1 VAL 199 HG13 -0.16 -0.03 -0.18 -0.04 0.97 0.56 2x7lK1 VAL 199 HG23 -0.21 -0.02 -0.21 -0.04 0.95 0.47 2x7lK1 THR 200 H -0.08 0.52 0.22 -0.55 8.28 8.39 2x7lK1 THR 200 HA -0.03 0.15 0.85 -0.75 4.39 4.61 2x7lK1 THR 200 HB -0.02 0.04 -0.00 -0.04 4.32 4.29 2x7lK1 THR 200 HG23 -0.04 0.00 -0.20 -0.04 1.22 0.93 2x7lK1 HIS 201 H 0.04 0.26 0.07 -0.55 8.41 8.24 2x7lK1 HIS 201 HA -0.03 0.23 0.87 -0.75 4.63 4.95 2x7lK1 HIS 201 HB2 -0.11 0.02 -0.12 -0.04 3.26 3.01 2x7lK1 HIS 201 HB3 -0.05 -0.03 -0.01 -0.04 3.20 3.06 2x7lK1 HIS 201 HD2 0.09 0.44 0.16 -0.04 6.97 7.61 2x7lK1 HIS 201 HE1 0.18 0.38 -0.01 -0.04 7.75 8.26 2x7lK1 GLN 202 H -0.68 0.24 0.13 -0.55 8.47 7.62 2x7lK1 GLN 202 HA -0.16 0.11 0.44 -0.75 4.36 4.00 2x7lK1 GLN 202 HB2 -0.28 0.01 0.15 -0.04 2.15 1.99 2x7lK1 GLN 202 HB3 -0.40 0.02 0.15 -0.04 2.02 1.75 2x7lK1 GLN 202 HG2 -0.10 0.02 -0.06 -0.04 2.40 2.21 2x7lK1 GLN 202 HG3 -0.10 0.00 0.04 -0.04 2.39 2.29 2x7lK1 GLN 202 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.88 2x7lK1 GLN 202 HE22 -0.07 -0.00 0.01 -0.04 7.69 7.59 2x7lK1 GLY 203 H -0.59 0.14 -0.10 -0.55 8.43 7.34 2x7lK1 GLY 203 HA2 0.00 0.07 0.31 -0.51 4.01 3.87 2x7lK1 GLY 203 HA3 0.12 0.04 0.10 -0.51 4.01 3.76 2x7lK1 LEU 204 H 0.01 0.23 -0.81 -0.55 8.37 7.24 2x7lK1 LEU 204 HA 0.03 0.03 0.72 -0.75 4.35 4.38 2x7lK1 LEU 204 HB2 0.04 0.06 0.09 -0.04 1.64 1.79 2x7lK1 LEU 204 HB3 -0.00 0.05 -0.15 -0.04 1.64 1.49 2x7lK1 LEU 204 HG 0.09 -0.07 -0.06 -0.04 1.64 1.56 2x7lK1 LEU 204 HD13 -0.04 -0.00 0.02 -0.04 0.93 0.86 2x7lK1 LEU 204 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 2x7lK1 SER 205 H -0.00 0.11 0.12 -0.55 8.46 8.15 2x7lK1 SER 205 HA -0.01 0.08 0.32 -0.75 4.49 4.12 2x7lK1 SER 205 HB2 -0.01 -0.07 0.16 -0.04 3.95 4.00 2x7lK1 SER 205 HB3 -0.01 0.00 0.07 -0.04 3.93 3.96 2x7lK1 SER 206 H -0.02 0.10 0.03 -0.55 8.46 8.03 2x7lK1 SER 206 HA -0.02 0.25 0.84 -0.75 4.49 4.81 2x7lK1 SER 206 HB2 -0.02 -0.06 0.02 -0.04 3.95 3.85 2x7lK1 SER 206 HB3 -0.02 0.05 -0.06 -0.04 3.93 3.86 2x7lK1 PRO 207 HA -0.04 0.19 0.50 -0.51 4.44 4.58 2x7lK1 PRO 207 HB2 -0.04 -0.05 0.13 -0.04 2.28 2.28 2x7lK1 PRO 207 HB3 -0.04 0.04 -0.03 -0.04 2.02 1.94 2x7lK1 PRO 207 HG2 -0.03 -0.01 0.05 -0.04 2.03 2.00 2x7lK1 PRO 207 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 2x7lK1 PRO 207 HD2 -0.02 0.05 0.14 -0.04 3.68 3.80 2x7lK1 PRO 207 HD3 -0.02 0.21 0.20 -0.04 3.65 4.00 2x7lK1 VAL 208 H -0.05 0.21 0.44 -0.55 8.24 8.29 2x7lK1 VAL 208 HA -0.05 -0.05 0.41 -0.75 4.13 3.68 2x7lK1 VAL 208 HB -0.07 -0.01 0.20 -0.04 2.12 2.19 2x7lK1 VAL 208 HG13 -0.09 -0.01 -0.10 -0.04 0.97 0.73 2x7lK1 VAL 208 HG23 -0.04 0.06 0.13 -0.04 0.95 1.05 2x7lK1 THR 209 H -0.06 0.17 0.23 -0.55 8.28 8.08 2x7lK1 THR 209 HA -0.10 0.33 1.01 -0.75 4.39 4.87 2x7lK1 THR 209 HB -0.05 -0.04 0.11 -0.04 4.32 4.30 2x7lK1 THR 209 HG23 -0.05 -0.02 -0.26 -0.04 1.22 0.86 2x7lK1 LYS 210 H -0.09 0.48 0.26 -0.55 8.42 8.51 2x7lK1 LYS 210 HA -0.04 0.12 0.81 -0.75 4.32 4.45 2x7lK1 LYS 210 HB2 -0.10 -0.00 0.01 -0.04 1.87 1.73 2x7lK1 LYS 210 HB3 -0.05 -0.01 -0.02 -0.04 1.79 1.66 2x7lK1 LYS 210 HG2 -0.11 -0.05 -0.18 -0.04 1.46 1.07 2x7lK1 LYS 210 HG3 -0.17 0.22 -0.06 -0.04 1.46 1.41 2x7lK1 LYS 210 HD2 -0.06 0.01 0.18 -0.04 1.69 1.78 2x7lK1 LYS 210 HD3 -0.10 -0.02 0.06 -0.04 1.68 1.58 2x7lK1 LYS 210 HE2 -0.05 -0.02 0.09 -0.04 2.99 2.96 2x7lK1 LYS 210 HE3 -0.04 -0.02 0.10 -0.04 2.99 2.98 2x7lK1 SER 211 H 0.03 0.26 0.18 -0.55 8.46 8.38 2x7lK1 SER 211 HA 0.15 0.14 0.71 -0.75 4.49 4.73 2x7lK1 SER 211 HB2 -0.01 0.27 0.13 -0.04 3.95 4.29 2x7lK1 SER 211 HB3 0.01 -0.12 -0.15 -0.04 3.93 3.64 2x7lK1 PHE 212 H -0.06 0.62 0.33 -0.55 8.34 8.67 2x7lK1 PHE 212 HA 0.06 0.11 0.70 -0.75 4.62 4.73 2x7lK1 PHE 212 HB2 0.09 0.07 0.07 -0.04 3.15 3.35 2x7lK1 PHE 212 HB3 0.09 0.02 -0.18 -0.04 3.06 2.94 2x7lK1 PHE 212 HD2 0.16 0.05 -0.33 -0.04 7.28 7.12 2x7lK1 PHE 212 HE2 0.27 0.01 -0.13 -0.04 7.38 7.49 2x7lK1 PHE 212 HZ 0.17 0.01 -0.05 -0.04 7.32 7.41 2x7lK1 ASN 213 H 0.22 0.29 0.19 -0.55 8.53 8.69 2x7lK1 ASN 213 HA -0.05 0.16 0.91 -0.75 4.76 5.02 2x7lK1 ASN 213 HB2 0.07 -0.00 0.05 -0.04 2.88 2.95 2x7lK1 ASN 213 HB3 0.00 -0.00 0.02 -0.04 2.79 2.77 2x7lK1 ASN 213 HD21 0.03 0.01 -0.05 -0.04 7.03 6.97 2x7lK1 ASN 213 HD22 0.05 0.01 -0.03 -0.04 7.74 7.73 2x7lK1 ARG 214 H 0.02 0.94 0.39 -0.55 8.46 9.26 2x7lK1 ARG 214 HA 0.33 -0.03 0.46 -0.75 4.34 4.34 2x7lK1 ARG 214 HB2 0.02 0.17 0.38 -0.04 1.90 2.43 2x7lK1 ARG 214 HB3 -0.00 -0.07 0.24 -0.04 1.80 1.93 2x7lK1 ARG 214 HG2 0.02 -0.06 -0.02 -0.04 1.67 1.56 2x7lK1 ARG 214 HG3 0.18 -0.06 0.07 -0.04 1.67 1.82 2x7lK1 ARG 214 HD2 -1.23 -0.07 0.02 -0.04 3.22 1.90 2x7lK1 ARG 214 HD3 -0.21 0.27 0.21 -0.04 3.22 3.45 2x7lK1 GLY 215 H 0.18 0.17 0.18 -0.55 8.43 8.42 2x7lK1 GLY 215 HA2 0.08 -0.03 0.38 -0.51 4.01 3.93 2x7lK1 GLY 215 HA3 0.06 0.11 0.63 -0.51 4.01 4.31 2x7lK1 GLU 216 H 0.08 0.21 -0.64 -0.55 8.60 7.70 2x7lK1 GLU 216 HA 0.05 -0.02 0.36 -0.75 4.29 3.93 2x7lK1 GLU 216 HB2 0.06 -0.05 0.03 -0.04 2.09 2.10 2x7lK1 GLU 216 HB3 0.04 0.01 0.02 -0.04 1.99 2.01 2x7lK1 GLU 216 HG2 0.03 0.00 -0.01 -0.04 2.34 2.32 2x7lK1 GLU 216 HG3 0.04 0.09 -0.13 -0.04 2.34 2.30 2x7lK1 CYS 217 H 0.05 0.17 0.14 -0.55 8.50 8.30 2x7lK1 CYS 217 HA 0.06 0.22 0.65 -0.75 4.58 4.76 2x7lK1 CYS 217 HB2 0.04 -0.01 0.09 -0.04 2.97 3.06 2x7lK1 CYS 217 HB3 0.05 0.11 -0.08 -0.04 2.97 3.01