============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 3 0.900 31.648 30.671 64.278 -99.200 -91.000 PHE 26 1.000 39.119 25.467 51.420 -99.200 -91.000 PHE 33 1.000 48.237 39.066 38.227 -99.200 -91.000 PHE 42 1.000 58.840 40.487 41.465 -99.200 -91.000 TYR 46 0.840 63.005 34.998 49.293 -99.200 -91.000 TYR 48 0.840 57.670 35.104 39.348 -99.200 -91.000 TYR 65 0.840 33.192 46.316 47.596 -99.200 -91.000 TYR 99 0.840 63.508 14.690 27.896 -99.200 -91.000 HIS 110 0.900 63.801 20.492 42.664 -99.200 -91.000 PHE 113 1.000 62.567 29.698 47.006 -99.200 -91.000 HIS 120 0.900 42.936 39.075 57.785 -99.200 -91.000 HIS 126 0.900 29.591 54.625 48.966 -99.200 -91.000 PHE 135 1.000 52.643 32.382 54.823 -99.200 -91.000 TYR 136 0.840 60.463 33.119 51.826 -99.200 -91.000 PHE 143 1.000 63.386 15.670 40.221 -99.200 -91.000 TRP 152 1.040 60.857 10.935 26.595 -99.200 -91.000 TRP6 152 1.020 59.158 12.464 25.985 -99.200 -91.000 TYR 154 0.840 56.723 12.143 37.098 -99.200 -91.000 HIS 156 0.900 55.377 8.822 26.883 -99.200 -91.000 TYR 167 0.840 59.237 17.921 41.683 -99.200 -91.000 HIS 181 0.900 67.244 16.953 52.574 -99.200 -91.000 PHE 184 1.000 54.631 16.154 54.571 -99.200 -91.000 PHE 190 1.000 48.321 27.180 52.195 -99.200 -91.000 HIS 194 0.900 56.144 30.860 57.001 -99.200 -91.000 PHE 195 1.000 46.577 29.753 56.443 -99.200 -91.000 TYR 203 0.840 42.743 36.620 62.899 -99.200 -91.000 TYR 204 0.840 45.260 34.739 69.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5xA1 LEU 10 HA -0.05 -0.04 0.10 -0.75 4.35 3.61 2p5xA1 LEU 10 HB2 -0.01 0.01 -0.06 -0.04 1.64 1.53 2p5xA1 LEU 10 HB3 0.04 0.03 -0.00 -0.04 1.64 1.67 2p5xA1 LEU 10 HG -0.09 0.00 -0.03 -0.04 1.64 1.48 2p5xA1 LEU 10 HD13 0.17 -0.00 -0.09 -0.04 0.93 0.96 2p5xA1 LEU 10 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.89 2p5xA1 LEU 11 H -0.11 0.23 0.07 -0.55 8.37 8.02 2p5xA1 LEU 11 HA -0.12 0.07 0.32 -0.75 4.35 3.87 2p5xA1 LEU 11 HB2 -0.16 0.02 0.13 -0.04 1.64 1.59 2p5xA1 LEU 11 HB3 -0.21 -0.05 0.16 -0.04 1.64 1.49 2p5xA1 LEU 11 HG -1.35 0.02 -0.22 -0.04 1.64 0.04 2p5xA1 LEU 11 HD13 -0.22 0.01 0.02 -0.04 0.93 0.70 2p5xA1 LEU 11 HD23 -0.17 -0.01 0.00 -0.04 0.89 0.67 2p5xA1 HIS 12 H -0.04 0.06 -0.12 -0.55 8.41 7.77 2p5xA1 HIS 12 HA 0.01 0.27 0.90 -0.75 4.63 5.05 2p5xA1 HIS 12 HB2 0.01 -0.03 0.06 -0.04 3.26 3.27 2p5xA1 HIS 12 HB3 0.01 -0.00 0.17 -0.04 3.20 3.34 2p5xA1 HIS 12 HD2 0.01 0.07 -0.03 -0.04 6.97 6.98 2p5xA1 HIS 12 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 2p5xA1 LYS 13 H 0.04 0.42 -0.43 -0.55 8.42 7.89 2p5xA1 LYS 13 HA 0.08 0.11 0.80 -0.75 4.32 4.56 2p5xA1 LYS 13 HB2 0.06 0.11 -0.05 -0.04 1.87 1.95 2p5xA1 LYS 13 HB3 0.08 -0.02 0.00 -0.04 1.79 1.82 2p5xA1 LYS 13 HG2 0.09 0.02 -0.13 -0.04 1.46 1.40 2p5xA1 LYS 13 HG3 0.06 -0.10 -0.17 -0.04 1.46 1.21 2p5xA1 LYS 13 HD2 0.18 0.02 -0.07 -0.04 1.69 1.78 2p5xA1 LYS 13 HD3 0.18 0.02 -0.04 -0.04 1.68 1.79 2p5xA1 LYS 13 HE2 0.15 -0.02 -0.05 -0.04 2.99 3.03 2p5xA1 LYS 13 HE3 0.17 -0.00 -0.05 -0.04 2.99 3.07 2p5xA1 ARG 14 H 0.06 0.10 0.17 -0.55 8.46 8.25 2p5xA1 ARG 14 HA 0.05 0.16 0.80 -0.75 4.34 4.60 2p5xA1 ARG 14 HB2 0.05 0.07 0.11 -0.04 1.90 2.08 2p5xA1 ARG 14 HB3 0.05 -0.19 0.28 -0.04 1.80 1.89 2p5xA1 ARG 14 HG2 0.04 -0.01 -0.29 -0.04 1.67 1.38 2p5xA1 ARG 14 HG3 0.04 0.04 -0.02 -0.04 1.67 1.69 2p5xA1 ARG 14 HD2 0.04 0.03 -0.03 -0.04 3.22 3.22 2p5xA1 ARG 14 HD3 0.04 -0.07 -0.01 -0.04 3.22 3.15 2p5xA1 VAL 15 H 0.07 0.30 0.18 -0.55 8.24 8.23 2p5xA1 VAL 15 HA 0.05 0.21 0.94 -0.75 4.13 4.58 2p5xA1 VAL 15 HB 0.14 0.15 0.22 -0.04 2.12 2.58 2p5xA1 VAL 15 HG13 0.08 -0.04 -0.22 -0.04 0.97 0.75 2p5xA1 VAL 15 HG23 0.08 0.04 -0.15 -0.04 0.95 0.88 2p5xA1 VAL 16 H 0.03 0.72 0.35 -0.55 8.24 8.79 2p5xA1 VAL 16 HA 0.08 0.23 1.02 -0.75 4.13 4.70 2p5xA1 VAL 16 HB 0.02 -0.01 0.22 -0.04 2.12 2.31 2p5xA1 VAL 16 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 2p5xA1 VAL 16 HG23 0.04 -0.00 -0.16 -0.04 0.95 0.79 2p5xA1 LEU 17 H 0.08 0.59 0.21 -0.55 8.37 8.70 2p5xA1 LEU 17 HA -0.14 0.11 0.90 -0.75 4.35 4.47 2p5xA1 LEU 17 HB2 -0.53 0.01 -0.03 -0.04 1.64 1.04 2p5xA1 LEU 17 HB3 -0.07 0.02 0.08 -0.04 1.64 1.63 2p5xA1 LEU 17 HG -0.17 -0.06 -0.18 -0.04 1.64 1.19 2p5xA1 LEU 17 HD13 -0.36 0.03 -0.10 -0.04 0.93 0.46 2p5xA1 LEU 17 HD23 -0.51 -0.01 -0.17 -0.04 0.89 0.16 2p5xA1 ALA 18 H -0.05 0.74 0.21 -0.55 8.40 8.75 2p5xA1 ALA 18 HA -0.00 0.46 0.59 -0.75 4.34 4.63 2p5xA1 ALA 18 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 2p5xA1 SER 19 H -0.03 0.52 -0.43 -0.55 8.46 7.98 2p5xA1 SER 19 HA -0.01 0.08 0.85 -0.75 4.49 4.65 2p5xA1 SER 19 HB2 -0.04 0.12 -0.18 -0.04 3.95 3.81 2p5xA1 SER 19 HB3 -0.09 0.01 -0.13 -0.04 3.93 3.67 2p5xA1 ALA 20 H -0.00 0.18 0.15 -0.55 8.40 8.19 2p5xA1 ALA 20 HA 0.01 0.20 0.69 -0.75 4.34 4.48 2p5xA1 ALA 20 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2p5xA1 SER 21 H -0.02 0.01 -0.29 -0.55 8.46 7.62 2p5xA1 SER 21 HA -0.00 0.17 0.34 -0.75 4.49 4.24 2p5xA1 SER 21 HB2 -0.01 0.12 0.13 -0.04 3.95 4.15 2p5xA1 SER 21 HB3 -0.02 -0.01 0.12 -0.04 3.93 3.98 2p5xA1 PRO 22 HA 0.02 0.11 0.49 -0.51 4.44 4.55 2p5xA1 PRO 22 HB2 0.01 -0.01 0.06 -0.04 2.28 2.30 2p5xA1 PRO 22 HB3 0.01 0.05 0.11 -0.04 2.02 2.16 2p5xA1 PRO 22 HG2 0.01 0.04 0.12 -0.04 2.03 2.15 2p5xA1 PRO 22 HG3 0.01 0.12 0.15 -0.04 2.03 2.26 2p5xA1 PRO 22 HD2 0.00 0.04 0.26 -0.04 3.68 3.94 2p5xA1 PRO 22 HD3 0.01 0.32 0.30 -0.04 3.65 4.24 2p5xA1 ARG 23 H 0.00 0.16 -0.16 -0.55 8.46 7.91 2p5xA1 ARG 23 HA 0.02 0.07 0.33 -0.75 4.34 4.00 2p5xA1 ARG 23 HB2 0.01 0.05 0.10 -0.04 1.90 2.01 2p5xA1 ARG 23 HB3 0.02 0.04 -0.04 -0.04 1.80 1.78 2p5xA1 ARG 23 HG2 0.02 -0.02 0.00 -0.04 1.67 1.63 2p5xA1 ARG 23 HG3 0.01 -0.05 0.04 -0.04 1.67 1.64 2p5xA1 ARG 23 HD2 0.02 -0.03 0.06 -0.04 3.22 3.24 2p5xA1 ARG 23 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 2p5xA1 ARG 24 H -0.02 0.09 -0.23 -0.55 8.46 7.75 2p5xA1 ARG 24 HA -0.06 0.02 0.32 -0.75 4.34 3.87 2p5xA1 ARG 24 HB2 -0.11 0.09 -0.01 -0.04 1.90 1.83 2p5xA1 ARG 24 HB3 -0.25 0.01 -0.16 -0.04 1.80 1.36 2p5xA1 ARG 24 HG2 0.07 0.02 -0.25 -0.04 1.67 1.46 2p5xA1 ARG 24 HG3 -0.00 -0.06 0.00 -0.04 1.67 1.57 2p5xA1 ARG 24 HD2 -0.02 -0.07 -0.03 -0.04 3.22 3.06 2p5xA1 ARG 24 HD3 0.04 -0.02 -0.10 -0.04 3.22 3.10 2p5xA1 GLN 25 H -0.06 0.50 -0.25 -0.55 8.47 8.12 2p5xA1 GLN 25 HA -0.15 0.02 0.34 -0.75 4.36 3.81 2p5xA1 GLN 25 HB2 0.06 0.08 0.11 -0.04 2.15 2.36 2p5xA1 GLN 25 HB3 0.23 -0.01 -0.05 -0.04 2.02 2.14 2p5xA1 GLN 25 HG2 0.17 -0.03 -0.06 -0.04 2.40 2.44 2p5xA1 GLN 25 HG3 -0.02 0.09 -0.09 -0.04 2.39 2.34 2p5xA1 GLN 25 HE21 0.03 0.01 -0.13 -0.04 6.97 6.84 2p5xA1 GLN 25 HE22 0.02 0.07 -0.30 -0.04 7.69 7.44 2p5xA1 GLU 26 H 0.02 0.67 -0.09 -0.55 8.60 8.65 2p5xA1 GLU 26 HA 0.05 0.02 0.40 -0.75 4.29 4.01 2p5xA1 GLU 26 HB2 0.02 0.08 0.14 -0.04 2.09 2.29 2p5xA1 GLU 26 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 2p5xA1 GLU 26 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 2p5xA1 GLU 26 HG3 0.03 0.12 0.08 -0.04 2.34 2.52 2p5xA1 ILE 27 H -0.02 0.46 -0.27 -0.55 8.25 7.86 2p5xA1 ILE 27 HA 0.02 -0.01 0.34 -0.75 4.18 3.77 2p5xA1 ILE 27 HB -0.07 0.15 0.09 -0.04 1.89 2.02 2p5xA1 ILE 27 HG12 0.04 -0.08 0.00 -0.04 1.49 1.41 2p5xA1 ILE 27 HG13 0.02 0.22 0.04 -0.04 1.21 1.46 2p5xA1 ILE 27 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 2p5xA1 ILE 27 HD13 0.06 -0.03 -0.09 -0.04 0.88 0.78 2p5xA1 LEU 28 H -0.21 0.53 -0.15 -0.55 8.37 8.00 2p5xA1 LEU 28 HA -0.14 -0.00 0.43 -0.75 4.35 3.88 2p5xA1 LEU 28 HB2 -0.63 0.10 0.07 -0.04 1.64 1.13 2p5xA1 LEU 28 HB3 -0.40 -0.00 -0.08 -0.04 1.64 1.12 2p5xA1 LEU 28 HG -0.90 0.02 -0.07 -0.04 1.64 0.64 2p5xA1 LEU 28 HD13 -1.15 -0.01 -0.16 -0.04 0.93 -0.44 2p5xA1 LEU 28 HD23 -0.78 -0.01 -0.13 -0.04 0.89 -0.07 2p5xA1 SER 29 H 0.18 0.70 -0.05 -0.55 8.46 8.75 2p5xA1 SER 29 HA 0.16 0.19 0.43 -0.75 4.49 4.51 2p5xA1 SER 29 HB2 0.08 0.02 0.15 -0.04 3.95 4.16 2p5xA1 SER 29 HB3 0.02 -0.05 0.01 -0.04 3.93 3.87 2p5xA1 ASN 30 H 0.05 0.64 -0.08 -0.55 8.53 8.59 2p5xA1 ASN 30 HA 0.03 0.02 0.42 -0.75 4.76 4.48 2p5xA1 ASN 30 HB2 0.04 0.08 0.11 -0.04 2.88 3.06 2p5xA1 ASN 30 HB3 0.04 -0.08 0.01 -0.04 2.79 2.73 2p5xA1 ASN 30 HD21 0.04 -0.07 -0.04 -0.04 7.03 6.92 2p5xA1 ASN 30 HD22 0.05 -0.06 -0.07 -0.04 7.74 7.61 2p5xA1 ALA 31 H 0.04 0.35 -0.45 -0.55 8.40 7.80 2p5xA1 ALA 31 HA 0.05 0.03 0.62 -0.75 4.34 4.28 2p5xA1 ALA 31 HB3 0.07 -0.00 0.09 -0.04 1.41 1.52 2p5xA1 GLY 32 H 0.05 0.52 -0.48 -0.55 8.43 7.98 2p5xA1 GLY 32 HA2 0.03 0.03 0.26 -0.51 4.01 3.82 2p5xA1 GLY 32 HA3 0.03 0.02 0.45 -0.51 4.01 4.01 2p5xA1 LEU 33 H 0.10 0.39 -0.12 -0.55 8.37 8.20 2p5xA1 LEU 33 HA 0.09 0.09 0.56 -0.75 4.35 4.34 2p5xA1 LEU 33 HB2 0.13 -0.01 -0.08 -0.04 1.64 1.63 2p5xA1 LEU 33 HB3 0.16 -0.04 -0.10 -0.04 1.64 1.61 2p5xA1 LEU 33 HG 0.24 0.11 -0.32 -0.04 1.64 1.63 2p5xA1 LEU 33 HD13 0.15 -0.00 -0.09 -0.04 0.93 0.95 2p5xA1 LEU 33 HD23 -0.04 -0.04 -0.19 -0.04 0.89 0.58 2p5xA1 ARG 34 H 0.07 0.22 0.14 -0.55 8.46 8.34 2p5xA1 ARG 34 HA -0.15 0.11 0.85 -0.75 4.34 4.40 2p5xA1 ARG 34 HB2 0.00 0.08 0.17 -0.04 1.90 2.12 2p5xA1 ARG 34 HB3 -0.05 -0.03 0.03 -0.04 1.80 1.71 2p5xA1 ARG 34 HG2 -0.02 0.08 -0.10 -0.04 1.67 1.59 2p5xA1 ARG 34 HG3 -0.02 -0.00 0.02 -0.04 1.67 1.62 2p5xA1 ARG 34 HD2 -0.07 -0.04 0.00 -0.04 3.22 3.06 2p5xA1 ARG 34 HD3 -0.11 0.06 -0.03 -0.04 3.22 3.09 2p5xA1 PHE 35 H -0.47 0.30 0.17 -0.55 8.34 7.79 2p5xA1 PHE 35 HA -0.01 0.25 0.87 -0.75 4.62 4.98 2p5xA1 PHE 35 HB2 -0.04 -0.04 -0.19 -0.04 3.15 2.84 2p5xA1 PHE 35 HB3 -0.04 0.03 -0.45 -0.04 3.06 2.56 2p5xA1 PHE 35 HD2 -0.06 -0.00 -0.55 -0.04 7.28 6.63 2p5xA1 PHE 35 HE2 -0.08 -0.01 -0.19 -0.04 7.38 7.06 2p5xA1 PHE 35 HZ -0.08 0.06 0.03 -0.04 7.32 7.29 2p5xA1 GLU 36 H 0.13 0.69 0.41 -0.55 8.60 9.28 2p5xA1 GLU 36 HA 0.00 0.15 0.95 -0.75 4.29 4.64 2p5xA1 GLU 36 HB2 0.02 0.02 0.07 -0.04 2.09 2.16 2p5xA1 GLU 36 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 2p5xA1 GLU 36 HG2 0.06 0.04 0.07 -0.04 2.34 2.47 2p5xA1 GLU 36 HG3 0.05 -0.00 -0.25 -0.04 2.34 2.10 2p5xA1 VAL 37 H 0.06 0.18 0.14 -0.55 8.24 8.06 2p5xA1 VAL 37 HA 0.11 0.23 0.82 -0.75 4.13 4.53 2p5xA1 VAL 37 HB 0.06 -0.03 0.18 -0.04 2.12 2.29 2p5xA1 VAL 37 HG13 0.04 0.04 -0.11 -0.04 0.97 0.90 2p5xA1 VAL 37 HG23 0.22 -0.00 -0.06 -0.04 0.95 1.06 2p5xA1 VAL 38 H 0.03 0.59 0.14 -0.55 8.24 8.45 2p5xA1 VAL 38 HA 0.02 0.18 0.75 -0.75 4.13 4.33 2p5xA1 VAL 38 HB 0.03 -0.06 0.04 -0.04 2.12 2.09 2p5xA1 VAL 38 HG13 0.02 0.02 -0.07 -0.04 0.97 0.90 2p5xA1 VAL 38 HG23 0.03 -0.00 -0.29 -0.04 0.95 0.65 2p5xA1 PRO 39 HA 0.01 -0.06 0.13 -0.51 4.44 4.01 2p5xA1 PRO 39 HB2 0.02 0.10 -0.07 -0.04 2.28 2.28 2p5xA1 PRO 39 HB3 0.01 -0.09 0.03 -0.04 2.02 1.94 2p5xA1 PRO 39 HG2 0.01 0.06 -0.00 -0.04 2.03 2.06 2p5xA1 PRO 39 HG3 0.02 -0.00 -0.11 -0.04 2.03 1.89 2p5xA1 PRO 39 HD2 0.02 0.12 0.07 -0.04 3.68 3.85 2p5xA1 PRO 39 HD3 0.02 0.21 -0.21 -0.04 3.65 3.62 2p5xA1 SER 40 H 0.02 0.11 0.11 -0.55 8.46 8.16 2p5xA1 SER 40 HA 0.04 0.09 0.60 -0.75 4.49 4.47 2p5xA1 SER 40 HB2 0.03 0.15 0.24 -0.04 3.95 4.33 2p5xA1 SER 40 HB3 0.07 0.03 0.18 -0.04 3.93 4.17 2p5xA1 LYS 41 H 0.07 0.13 0.14 -0.55 8.42 8.20 2p5xA1 LYS 41 HA 0.03 0.22 0.74 -0.75 4.32 4.56 2p5xA1 LYS 41 HB2 0.05 -0.01 0.06 -0.04 1.87 1.93 2p5xA1 LYS 41 HB3 0.03 -0.02 0.11 -0.04 1.79 1.86 2p5xA1 LYS 41 HG2 0.02 0.03 -0.04 -0.04 1.46 1.44 2p5xA1 LYS 41 HG3 0.03 0.07 -0.13 -0.04 1.46 1.39 2p5xA1 LYS 41 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 2p5xA1 LYS 41 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 2p5xA1 LYS 41 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 2p5xA1 LYS 41 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 2p5xA1 PHE 42 H 0.19 0.02 -0.03 -0.55 8.34 7.97 2p5xA1 PHE 42 HA 0.00 -0.03 0.53 -0.75 4.62 4.37 2p5xA1 PHE 42 HB2 -0.01 0.02 0.07 -0.04 3.15 3.20 2p5xA1 PHE 42 HB3 -0.02 0.01 0.11 -0.04 3.06 3.12 2p5xA1 PHE 42 HD2 -0.02 -0.00 -0.03 -0.04 7.28 7.19 2p5xA1 PHE 42 HE2 -0.02 -0.04 -0.01 -0.04 7.38 7.27 2p5xA1 PHE 42 HZ 0.01 -0.07 -0.10 -0.04 7.32 7.12 2p5xA1 LYS 43 H -0.36 -0.01 0.28 -0.55 8.42 7.78 2p5xA1 LYS 43 HA -0.16 0.18 0.61 -0.75 4.32 4.20 2p5xA1 LYS 43 HB2 -0.09 -0.03 0.06 -0.04 1.87 1.77 2p5xA1 LYS 43 HB3 -0.07 0.13 -0.05 -0.04 1.79 1.75 2p5xA1 LYS 43 HG2 -0.15 -0.08 0.07 -0.04 1.46 1.26 2p5xA1 LYS 43 HG3 -0.11 -0.04 -0.19 -0.04 1.46 1.07 2p5xA1 LYS 43 HD2 -0.04 0.07 0.02 -0.04 1.69 1.70 2p5xA1 LYS 43 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 2p5xA1 LYS 43 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 2p5xA1 LYS 43 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2p5xA1 GLU 44 H -0.77 -0.07 0.09 -0.55 8.60 7.30 2p5xA1 GLU 44 HA -0.22 0.08 0.62 -0.75 4.29 4.01 2p5xA1 GLU 44 HB2 -0.31 -0.01 0.10 -0.04 2.09 1.84 2p5xA1 GLU 44 HB3 -0.77 -0.03 0.02 -0.04 1.99 1.17 2p5xA1 GLU 44 HG2 -0.05 0.10 -0.27 -0.04 2.34 2.08 2p5xA1 GLU 44 HG3 -0.06 0.01 -0.01 -0.04 2.34 2.24 2p5xA1 LYS 45 H -0.08 0.19 0.16 -0.55 8.42 8.14 2p5xA1 LYS 45 HA 0.05 0.18 0.81 -0.75 4.32 4.61 2p5xA1 LYS 45 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 2p5xA1 LYS 45 HB3 0.14 -0.01 0.06 -0.04 1.79 1.94 2p5xA1 LYS 45 HG2 -0.03 0.19 -0.21 -0.04 1.46 1.38 2p5xA1 LYS 45 HG3 -0.00 0.03 -0.09 -0.04 1.46 1.36 2p5xA1 LYS 45 HD2 0.09 -0.05 0.01 -0.04 1.69 1.70 2p5xA1 LYS 45 HD3 0.06 -0.06 0.03 -0.04 1.68 1.67 2p5xA1 LYS 45 HE2 0.05 0.08 -0.02 -0.04 2.99 3.07 2p5xA1 LYS 45 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2p5xA1 LEU 46 H 0.18 0.12 0.00 -0.55 8.37 8.13 2p5xA1 LEU 46 HA 0.19 0.08 0.23 -0.75 4.35 4.09 2p5xA1 LEU 46 HB2 0.34 0.01 -0.10 -0.04 1.64 1.84 2p5xA1 LEU 46 HB3 0.42 -0.00 0.01 -0.04 1.64 2.03 2p5xA1 LEU 46 HG 0.24 -0.02 -0.04 -0.04 1.64 1.79 2p5xA1 LEU 46 HD13 0.02 0.02 -0.14 -0.04 0.93 0.78 2p5xA1 LEU 46 HD23 0.29 0.01 -0.12 -0.04 0.89 1.03 2p5xA1 ASP 47 H 0.21 0.15 0.09 -0.55 8.40 8.31 2p5xA1 ASP 47 HA 0.09 0.13 0.63 -0.75 4.63 4.73 2p5xA1 ASP 47 HB2 0.06 0.08 0.11 -0.04 2.71 2.92 2p5xA1 ASP 47 HB3 0.05 -0.01 0.18 -0.04 2.70 2.88 2p5xA1 LYS 48 H -0.01 0.27 0.17 -0.55 8.42 8.30 2p5xA1 LYS 48 HA -0.12 0.05 0.28 -0.75 4.32 3.77 2p5xA1 LYS 48 HB2 -0.17 0.01 0.08 -0.04 1.87 1.75 2p5xA1 LYS 48 HB3 -0.36 0.02 0.04 -0.04 1.79 1.46 2p5xA1 LYS 48 HG2 -1.30 -0.01 -0.00 -0.04 1.46 0.11 2p5xA1 LYS 48 HG3 -0.24 0.06 0.10 -0.04 1.46 1.34 2p5xA1 LYS 48 HD2 -0.33 -0.04 0.04 -0.04 1.69 1.32 2p5xA1 LYS 48 HD3 -0.36 0.00 -0.02 -0.04 1.68 1.27 2p5xA1 LYS 48 HE2 -0.10 0.02 0.04 -0.04 2.99 2.91 2p5xA1 LYS 48 HE3 -0.12 -0.01 0.06 -0.04 2.99 2.87 2p5xA1 ALA 49 H 0.00 0.05 -0.27 -0.55 8.40 7.63 2p5xA1 ALA 49 HA -0.02 0.15 0.37 -0.75 4.34 4.10 2p5xA1 ALA 49 HB3 -0.02 0.01 0.02 -0.04 1.41 1.37 2p5xA1 SER 50 H 0.06 0.43 -0.56 -0.55 8.46 7.84 2p5xA1 SER 50 HA -0.14 0.10 0.45 -0.75 4.49 4.15 2p5xA1 SER 50 HB2 -0.15 0.27 0.11 -0.04 3.95 4.15 2p5xA1 SER 50 HB3 -0.52 -0.04 0.06 -0.04 3.93 3.38 2p5xA1 PHE 51 H 0.11 0.40 -0.51 -0.55 8.34 7.79 2p5xA1 PHE 51 HA -0.05 0.08 0.81 -0.75 4.62 4.71 2p5xA1 PHE 51 HB2 -0.04 0.15 0.02 -0.04 3.15 3.24 2p5xA1 PHE 51 HB3 -0.09 -0.14 -0.01 -0.04 3.06 2.78 2p5xA1 PHE 51 HD2 0.03 0.02 -0.15 -0.04 7.28 7.13 2p5xA1 PHE 51 HE2 0.07 -0.04 -0.15 -0.04 7.38 7.22 2p5xA1 PHE 51 HZ 0.02 -0.02 -0.10 -0.04 7.32 7.18 2p5xA1 ALA 52 H -0.01 0.13 0.10 -0.55 8.40 8.08 2p5xA1 ALA 52 HA -0.04 0.14 0.51 -0.75 4.34 4.20 2p5xA1 ALA 52 HB3 -0.06 -0.00 0.08 -0.04 1.41 1.39 2p5xA1 THR 53 H -0.15 0.05 -0.12 -0.55 8.28 7.51 2p5xA1 THR 53 HA -0.26 0.35 0.85 -0.75 4.39 4.58 2p5xA1 THR 53 HB -1.07 0.00 0.07 -0.04 4.32 3.28 2p5xA1 THR 53 HG23 -0.30 0.04 -0.19 -0.04 1.22 0.74 2p5xA1 PRO 54 HA -0.19 0.16 0.58 -0.51 4.44 4.47 2p5xA1 PRO 54 HB2 -0.35 0.03 -0.14 -0.04 2.28 1.77 2p5xA1 PRO 54 HB3 -0.15 0.12 0.01 -0.04 2.02 1.96 2p5xA1 PRO 54 HG2 -0.73 -0.06 0.03 -0.04 2.03 1.23 2p5xA1 PRO 54 HG3 -0.11 0.10 -0.01 -0.04 2.03 1.98 2p5xA1 PRO 54 HD2 -0.27 0.11 0.21 -0.04 3.68 3.69 2p5xA1 PRO 54 HD3 -0.16 0.27 0.07 -0.04 3.65 3.79 2p5xA1 TYR 55 H -0.80 0.18 -0.17 -0.55 8.29 6.95 2p5xA1 TYR 55 HA -0.40 0.11 0.53 -0.75 4.56 4.04 2p5xA1 TYR 55 HB2 -0.85 0.03 -0.07 -0.04 3.06 2.12 2p5xA1 TYR 55 HB3 -0.88 0.05 -0.03 -0.04 2.98 2.08 2p5xA1 TYR 55 HD2 -0.74 0.02 -0.15 -0.04 7.15 6.24 2p5xA1 TYR 55 HE2 -0.11 0.06 -0.05 -0.04 6.85 6.71 2p5xA1 GLY 56 H -0.76 0.07 -0.30 -0.55 8.43 6.89 2p5xA1 GLY 56 HA2 -0.12 0.08 0.45 -0.51 4.01 3.91 2p5xA1 GLY 56 HA3 -0.15 0.05 0.24 -0.51 4.01 3.64 2p5xA1 TYR 57 H -0.29 0.33 -0.35 -0.55 8.29 7.43 2p5xA1 TYR 57 HA -1.69 0.03 0.33 -0.75 4.56 2.48 2p5xA1 TYR 57 HB2 -0.48 0.06 0.06 -0.04 3.06 2.66 2p5xA1 TYR 57 HB3 -0.35 0.17 0.17 -0.04 2.98 2.94 2p5xA1 TYR 57 HD2 -0.22 0.03 -0.18 -0.04 7.15 6.74 2p5xA1 TYR 57 HE2 -0.02 0.05 -0.17 -0.04 6.85 6.67 2p5xA1 ALA 58 H -0.18 0.47 -0.11 -0.55 8.40 8.03 2p5xA1 ALA 58 HA -0.29 0.04 0.36 -0.75 4.34 3.68 2p5xA1 ALA 58 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2p5xA1 MET 59 H -0.16 0.69 -0.15 -0.55 8.47 8.29 2p5xA1 MET 59 HA -0.13 -0.01 0.35 -0.75 4.52 3.98 2p5xA1 MET 59 HB2 -0.06 0.07 0.08 -0.04 2.15 2.21 2p5xA1 MET 59 HB3 -0.04 -0.01 -0.08 -0.04 2.03 1.85 2p5xA1 MET 59 HG2 -0.04 0.04 0.01 -0.04 2.63 2.60 2p5xA1 MET 59 HG3 0.03 0.06 -0.04 -0.04 2.56 2.58 2p5xA1 MET 59 HE3 0.17 -0.00 -0.22 -0.04 2.10 2.01 2p5xA1 GLU 60 H -0.25 0.60 -0.13 -0.55 8.60 8.27 2p5xA1 GLU 60 HA -0.08 0.01 0.35 -0.75 4.29 3.82 2p5xA1 GLU 60 HB2 0.04 0.05 0.08 -0.04 2.09 2.22 2p5xA1 GLU 60 HB3 -0.32 0.06 0.05 -0.04 1.99 1.74 2p5xA1 GLU 60 HG2 0.33 0.00 -0.06 -0.04 2.34 2.57 2p5xA1 GLU 60 HG3 0.01 -0.03 -0.17 -0.04 2.34 2.11 2p5xA1 THR 61 H -0.39 0.53 -0.26 -0.55 8.28 7.61 2p5xA1 THR 61 HA -0.18 0.01 0.50 -0.75 4.39 3.97 2p5xA1 THR 61 HB -0.34 0.10 0.11 -0.04 4.32 4.16 2p5xA1 THR 61 HG23 -0.06 -0.00 -0.07 -0.04 1.22 1.05 2p5xA1 ALA 62 H -0.18 0.59 -0.14 -0.55 8.40 8.13 2p5xA1 ALA 62 HA -0.10 0.04 0.36 -0.75 4.34 3.89 2p5xA1 ALA 62 HB3 -0.12 0.01 -0.31 -0.04 1.41 0.94 2p5xA1 LYS 63 H -0.14 0.70 -0.21 -0.55 8.42 8.22 2p5xA1 LYS 63 HA -0.09 -0.01 0.44 -0.75 4.32 3.92 2p5xA1 LYS 63 HB2 -0.07 -0.01 0.02 -0.04 1.87 1.77 2p5xA1 LYS 63 HB3 -0.10 0.11 0.15 -0.04 1.79 1.90 2p5xA1 LYS 63 HG2 -0.09 0.00 -0.28 -0.04 1.46 1.05 2p5xA1 LYS 63 HG3 -0.05 -0.04 -0.05 -0.04 1.46 1.27 2p5xA1 LYS 63 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.54 2p5xA1 LYS 63 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.56 2p5xA1 LYS 63 HE2 -0.04 -0.00 -0.07 -0.04 2.99 2.84 2p5xA1 LYS 63 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2p5xA1 GLN 64 H -0.27 0.66 -0.08 -0.55 8.47 8.24 2p5xA1 GLN 64 HA -0.35 -0.00 0.39 -0.75 4.36 3.65 2p5xA1 GLN 64 HB2 -0.97 0.11 0.16 -0.04 2.15 1.41 2p5xA1 GLN 64 HB3 -1.84 -0.07 0.04 -0.04 2.02 0.11 2p5xA1 GLN 64 HG2 -0.24 0.18 0.06 -0.04 2.40 2.35 2p5xA1 GLN 64 HG3 -0.30 -0.05 -0.01 -0.04 2.39 1.99 2p5xA1 GLN 64 HE21 -0.06 0.00 -0.05 -0.04 6.97 6.82 2p5xA1 GLN 64 HE22 -0.07 0.01 -0.03 -0.04 7.69 7.56 2p5xA1 LYS 65 H -0.26 0.57 -0.13 -0.55 8.42 8.05 2p5xA1 LYS 65 HA -0.03 -0.07 0.53 -0.75 4.32 3.99 2p5xA1 LYS 65 HB2 -0.05 0.07 0.22 -0.04 1.87 2.07 2p5xA1 LYS 65 HB3 0.01 -0.03 0.19 -0.04 1.79 1.92 2p5xA1 LYS 65 HG2 0.18 -0.01 0.12 -0.04 1.46 1.70 2p5xA1 LYS 65 HG3 0.01 0.26 0.12 -0.04 1.46 1.82 2p5xA1 LYS 65 HD2 -0.01 0.01 0.16 -0.04 1.69 1.81 2p5xA1 LYS 65 HD3 0.04 -0.05 0.16 -0.04 1.68 1.79 2p5xA1 LYS 65 HE2 0.06 0.02 0.06 -0.04 2.99 3.09 2p5xA1 LYS 65 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 2p5xA1 ALA 66 H -0.10 0.50 -0.20 -0.55 8.40 8.05 2p5xA1 ALA 66 HA -0.03 0.05 0.44 -0.75 4.34 4.04 2p5xA1 ALA 66 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 2p5xA1 LEU 67 H -0.09 0.61 -0.06 -0.55 8.37 8.28 2p5xA1 LEU 67 HA -0.03 0.04 0.45 -0.75 4.35 4.05 2p5xA1 LEU 67 HB2 -0.10 0.08 0.10 -0.04 1.64 1.68 2p5xA1 LEU 67 HB3 -0.04 -0.04 -0.02 -0.04 1.64 1.49 2p5xA1 LEU 67 HG -0.06 0.12 -0.01 -0.04 1.64 1.65 2p5xA1 LEU 67 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 2p5xA1 LEU 67 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74 2p5xA1 GLU 68 H -0.07 0.49 -0.20 -0.55 8.60 8.28 2p5xA1 GLU 68 HA 0.03 0.04 0.48 -0.75 4.29 4.08 2p5xA1 GLU 68 HB2 0.05 0.09 0.16 -0.04 2.09 2.35 2p5xA1 GLU 68 HB3 0.06 0.06 0.22 -0.04 1.99 2.28 2p5xA1 GLU 68 HG2 0.09 0.03 0.03 -0.04 2.34 2.45 2p5xA1 GLU 68 HG3 0.17 -0.05 -0.05 -0.04 2.34 2.36 2p5xA1 VAL 69 H 0.01 0.42 -0.14 -0.55 8.24 7.99 2p5xA1 VAL 69 HA 0.03 0.02 0.45 -0.75 4.13 3.88 2p5xA1 VAL 69 HB 0.01 0.08 0.18 -0.04 2.12 2.35 2p5xA1 VAL 69 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 2p5xA1 VAL 69 HG23 0.02 0.03 -0.01 -0.04 0.95 0.96 2p5xA1 ALA 70 H 0.01 0.62 -0.07 -0.55 8.40 8.41 2p5xA1 ALA 70 HA 0.04 0.03 0.34 -0.75 4.34 3.99 2p5xA1 ALA 70 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2p5xA1 ASN 71 H 0.03 0.54 -0.12 -0.55 8.53 8.43 2p5xA1 ASN 71 HA 0.11 -0.00 0.47 -0.75 4.76 4.58 2p5xA1 ASN 71 HB2 0.04 0.11 0.14 -0.04 2.88 3.13 2p5xA1 ASN 71 HB3 0.07 -0.05 0.02 -0.04 2.79 2.78 2p5xA1 ASN 71 HD21 -0.00 -0.10 0.01 -0.04 7.03 6.89 2p5xA1 ASN 71 HD22 0.01 0.47 0.08 -0.04 7.74 8.26 2p5xA1 ARG 72 H 0.05 0.53 -0.17 -0.55 8.46 8.33 2p5xA1 ARG 72 HA 0.05 -0.01 0.42 -0.75 4.34 4.05 2p5xA1 ARG 72 HB2 0.04 -0.01 0.12 -0.04 1.90 2.01 2p5xA1 ARG 72 HB3 0.04 0.08 0.19 -0.04 1.80 2.07 2p5xA1 ARG 72 HG2 0.03 0.02 -0.22 -0.04 1.67 1.46 2p5xA1 ARG 72 HG3 0.03 -0.04 0.01 -0.04 1.67 1.62 2p5xA1 ARG 72 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 2p5xA1 ARG 72 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 2p5xA1 LEU 73 H 0.06 0.69 -0.07 -0.55 8.37 8.50 2p5xA1 LEU 73 HA 0.03 -0.01 0.45 -0.75 4.35 4.07 2p5xA1 LEU 73 HB2 0.07 0.13 0.14 -0.04 1.64 1.93 2p5xA1 LEU 73 HB3 0.05 -0.04 -0.00 -0.04 1.64 1.61 2p5xA1 LEU 73 HG 0.04 0.14 0.05 -0.04 1.64 1.83 2p5xA1 LEU 73 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 2p5xA1 LEU 73 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.82 2p5xA1 TYR 74 H 0.17 0.51 -0.12 -0.55 8.29 8.30 2p5xA1 TYR 74 HA 0.02 0.11 0.28 -0.75 4.56 4.21 2p5xA1 TYR 74 HB2 0.02 0.04 -0.00 -0.04 3.06 3.07 2p5xA1 TYR 74 HB3 0.02 0.05 0.11 -0.04 2.98 3.11 2p5xA1 TYR 74 HD2 0.02 0.02 -0.48 -0.04 7.15 6.67 2p5xA1 TYR 74 HE2 0.03 0.06 -0.26 -0.04 6.85 6.63 2p5xA1 GLN 75 H 0.11 0.75 -0.05 -0.55 8.47 8.74 2p5xA1 GLN 75 HA -0.15 -0.02 0.39 -0.75 4.36 3.82 2p5xA1 GLN 75 HB2 0.03 0.09 0.12 -0.04 2.15 2.35 2p5xA1 GLN 75 HB3 0.00 -0.06 0.02 -0.04 2.02 1.94 2p5xA1 GLN 75 HG2 0.15 0.14 0.08 -0.04 2.40 2.72 2p5xA1 GLN 75 HG3 0.07 -0.08 -0.01 -0.04 2.39 2.33 2p5xA1 GLN 75 HE21 0.18 0.02 0.00 -0.04 6.97 7.12 2p5xA1 GLN 75 HE22 0.22 -0.03 0.00 -0.04 7.69 7.84 2p5xA1 LYS 76 H -0.03 0.37 -0.52 -0.55 8.42 7.69 2p5xA1 LYS 76 HA -0.03 -0.01 0.35 -0.75 4.32 3.88 2p5xA1 LYS 76 HB2 -0.00 0.03 0.11 -0.04 1.87 1.97 2p5xA1 LYS 76 HB3 -0.01 0.13 0.22 -0.04 1.79 2.09 2p5xA1 LYS 76 HG2 -0.01 -0.01 -0.23 -0.04 1.46 1.16 2p5xA1 LYS 76 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.36 2p5xA1 LYS 76 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2p5xA1 LYS 76 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2p5xA1 LYS 76 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.91 2p5xA1 LYS 76 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2p5xA1 ASP 77 H -0.07 0.39 0.08 -0.55 8.40 8.26 2p5xA1 ASP 77 HA -0.05 0.23 0.98 -0.75 4.63 5.03 2p5xA1 ASP 77 HB2 -0.02 -0.03 0.14 -0.04 2.71 2.76 2p5xA1 ASP 77 HB3 -0.02 -0.01 -0.06 -0.04 2.70 2.57 2p5xA1 LEU 78 H -0.26 0.53 -0.10 -0.55 8.37 7.99 2p5xA1 LEU 78 HA -0.72 0.13 0.24 -0.75 4.35 3.25 2p5xA1 LEU 78 HB2 -0.08 0.16 -0.07 -0.04 1.64 1.60 2p5xA1 LEU 78 HB3 -0.09 -0.10 0.16 -0.04 1.64 1.56 2p5xA1 LEU 78 HG -0.14 0.04 -0.26 -0.04 1.64 1.24 2p5xA1 LEU 78 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.79 2p5xA1 LEU 78 HD23 -0.29 0.02 -0.04 -0.04 0.89 0.54 2p5xA1 ARG 79 H -0.04 0.14 -0.30 -0.55 8.46 7.71 2p5xA1 ARG 79 HA 0.10 0.11 0.76 -0.75 4.34 4.56 2p5xA1 ARG 79 HB2 0.02 0.07 -0.17 -0.04 1.90 1.78 2p5xA1 ARG 79 HB3 0.05 -0.03 -0.11 -0.04 1.80 1.67 2p5xA1 ARG 79 HG2 0.05 0.02 -0.14 -0.04 1.67 1.55 2p5xA1 ARG 79 HG3 0.05 0.02 0.00 -0.04 1.67 1.70 2p5xA1 ARG 79 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 2p5xA1 ARG 79 HD3 0.02 0.04 -0.06 -0.04 3.22 3.18 2p5xA1 ALA 80 H 0.17 0.13 -0.00 -0.55 8.40 8.15 2p5xA1 ALA 80 HA 0.16 0.13 0.54 -0.75 4.34 4.41 2p5xA1 ALA 80 HB3 0.02 0.01 -0.17 -0.04 1.41 1.23 2p5xA1 PRO 81 HA 0.05 0.03 0.53 -0.51 4.44 4.54 2p5xA1 PRO 81 HB2 0.03 0.04 -0.12 -0.04 2.28 2.19 2p5xA1 PRO 81 HB3 0.05 0.01 -0.01 -0.04 2.02 2.02 2p5xA1 PRO 81 HG2 0.04 -0.02 -0.01 -0.04 2.03 1.99 2p5xA1 PRO 81 HG3 0.05 0.03 0.03 -0.04 2.03 2.09 2p5xA1 PRO 81 HD2 0.07 0.02 0.16 -0.04 3.68 3.89 2p5xA1 PRO 81 HD3 0.11 0.28 0.17 -0.04 3.65 4.17 2p5xA1 ASP 82 H 0.05 0.07 0.24 -0.55 8.40 8.21 2p5xA1 ASP 82 HA 0.06 0.15 0.46 -0.75 4.63 4.55 2p5xA1 ASP 82 HB2 0.06 0.25 0.28 -0.04 2.71 3.26 2p5xA1 ASP 82 HB3 0.09 -0.03 0.09 -0.04 2.70 2.82 2p5xA1 VAL 83 H 0.01 0.40 0.10 -0.55 8.24 8.20 2p5xA1 VAL 83 HA -0.18 0.37 0.97 -0.75 4.13 4.53 2p5xA1 VAL 83 HB -0.00 -0.06 0.05 -0.04 2.12 2.07 2p5xA1 VAL 83 HG13 -0.09 -0.02 -0.18 -0.04 0.97 0.64 2p5xA1 VAL 83 HG23 -0.14 -0.01 -0.25 -0.04 0.95 0.50 2p5xA1 VAL 84 H -0.05 0.69 0.35 -0.55 8.24 8.68 2p5xA1 VAL 84 HA -0.00 0.23 1.01 -0.75 4.13 4.61 2p5xA1 VAL 84 HB -0.01 -0.05 0.15 -0.04 2.12 2.17 2p5xA1 VAL 84 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.88 2p5xA1 VAL 84 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 2p5xA1 ILE 85 H -0.02 0.80 0.40 -0.55 8.25 8.87 2p5xA1 ILE 85 HA 0.04 0.31 1.13 -0.75 4.18 4.91 2p5xA1 ILE 85 HB -0.12 -0.08 0.19 -0.04 1.89 1.84 2p5xA1 ILE 85 HG12 0.23 0.01 -0.07 -0.04 1.49 1.61 2p5xA1 ILE 85 HG13 0.05 -0.05 -0.21 -0.04 1.21 0.96 2p5xA1 ILE 85 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.71 2p5xA1 ILE 85 HD13 -0.13 -0.00 -0.15 -0.04 0.88 0.56 2p5xA1 GLY 86 H -0.01 0.63 0.41 -0.55 8.43 8.92 2p5xA1 GLY 86 HA2 -0.03 0.16 0.94 -0.51 4.01 4.56 2p5xA1 GLY 86 HA3 -0.05 0.16 0.44 -0.51 4.01 4.06 2p5xA1 ALA 87 H -0.03 0.34 0.27 -0.55 8.40 8.43 2p5xA1 ALA 87 HA -0.08 0.36 0.90 -0.75 4.34 4.76 2p5xA1 ALA 87 HB3 0.07 -0.00 -0.03 -0.04 1.41 1.41 2p5xA1 ASP 88 H -0.07 0.53 0.28 -0.55 8.40 8.59 2p5xA1 ASP 88 HA -0.02 0.09 0.67 -0.75 4.63 4.61 2p5xA1 ASP 88 HB2 -0.09 0.05 -0.12 -0.04 2.71 2.51 2p5xA1 ASP 88 HB3 -0.12 0.05 0.19 -0.04 2.70 2.79 2p5xA1 THR 89 H 0.01 0.20 0.20 -0.55 8.28 8.14 2p5xA1 THR 89 HA 0.05 0.36 1.14 -0.75 4.39 5.20 2p5xA1 THR 89 HB 0.02 -0.06 0.19 -0.04 4.32 4.42 2p5xA1 THR 89 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 2p5xA1 ILE 90 H 0.14 0.63 0.44 -0.55 8.25 8.91 2p5xA1 ILE 90 HA 0.09 0.18 0.93 -0.75 4.18 4.63 2p5xA1 ILE 90 HB 0.13 0.07 0.08 -0.04 1.89 2.13 2p5xA1 ILE 90 HG12 0.18 0.03 0.02 -0.04 1.49 1.68 2p5xA1 ILE 90 HG13 0.30 -0.09 -0.18 -0.04 1.21 1.20 2p5xA1 ILE 90 HG23 0.19 -0.02 -0.18 -0.04 0.93 0.87 2p5xA1 ILE 90 HD13 0.10 -0.03 -0.16 -0.04 0.88 0.75 2p5xA1 VAL 91 H 0.08 0.76 0.42 -0.55 8.24 8.96 2p5xA1 VAL 91 HA 0.17 0.28 1.03 -0.75 4.13 4.86 2p5xA1 VAL 91 HB 0.02 -0.04 0.10 -0.04 2.12 2.15 2p5xA1 VAL 91 HG13 -0.12 0.01 -0.15 -0.04 0.97 0.66 2p5xA1 VAL 91 HG23 0.14 -0.00 -0.29 -0.04 0.95 0.75 2p5xA1 THR 92 H 0.19 0.59 0.33 -0.55 8.28 8.83 2p5xA1 THR 92 HA 0.06 0.43 0.91 -0.75 4.39 5.04 2p5xA1 THR 92 HB 0.10 -0.01 -0.08 -0.04 4.32 4.29 2p5xA1 THR 92 HG23 0.17 -0.02 -0.20 -0.04 1.22 1.13 2p5xA1 VAL 93 H 0.01 0.66 0.22 -0.55 8.24 8.58 2p5xA1 VAL 93 HA 0.04 0.08 0.71 -0.75 4.13 4.20 2p5xA1 VAL 93 HB -0.06 0.02 -0.12 -0.04 2.12 1.92 2p5xA1 VAL 93 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.73 2p5xA1 VAL 93 HG23 -0.05 0.07 -0.03 -0.04 0.95 0.90 2p5xA1 GLY 94 H 0.01 0.22 0.15 -0.55 8.43 8.27 2p5xA1 GLY 94 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 2p5xA1 GLY 94 HA3 -0.01 0.10 0.45 -0.51 4.01 4.05 2p5xA1 GLY 95 H 0.02 0.01 -0.39 -0.55 8.43 7.52 2p5xA1 GLY 95 HA2 0.01 -0.05 0.24 -0.51 4.01 3.70 2p5xA1 GLY 95 HA3 -0.00 0.13 0.44 -0.51 4.01 4.07 2p5xA1 LEU 96 H -0.01 0.60 -0.29 -0.55 8.37 8.13 2p5xA1 LEU 96 HA -0.04 0.09 0.81 -0.75 4.35 4.46 2p5xA1 LEU 96 HB2 -0.02 0.03 0.02 -0.04 1.64 1.62 2p5xA1 LEU 96 HB3 -0.03 0.10 0.09 -0.04 1.64 1.76 2p5xA1 LEU 96 HG -0.03 0.06 -0.27 -0.04 1.64 1.35 2p5xA1 LEU 96 HD13 -0.03 -0.03 0.05 -0.04 0.93 0.87 2p5xA1 LEU 96 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2p5xA1 ILE 97 H -0.06 0.14 0.17 -0.55 8.25 7.95 2p5xA1 ILE 97 HA -0.00 0.26 0.94 -0.75 4.18 4.62 2p5xA1 ILE 97 HB -0.16 -0.04 0.15 -0.04 1.89 1.79 2p5xA1 ILE 97 HG12 -0.06 -0.01 -0.03 -0.04 1.49 1.35 2p5xA1 ILE 97 HG13 -0.09 0.01 -0.12 -0.04 1.21 0.97 2p5xA1 ILE 97 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.65 2p5xA1 ILE 97 HD13 -0.35 -0.02 -0.01 -0.04 0.88 0.47 2p5xA1 LEU 98 H 0.02 0.91 0.40 -0.55 8.37 9.14 2p5xA1 LEU 98 HA -0.01 0.13 0.91 -0.75 4.35 4.63 2p5xA1 LEU 98 HB2 -0.02 -0.06 0.12 -0.04 1.64 1.64 2p5xA1 LEU 98 HB3 -0.02 0.03 0.09 -0.04 1.64 1.71 2p5xA1 LEU 98 HG -0.04 0.01 -0.24 -0.04 1.64 1.32 2p5xA1 LEU 98 HD13 -0.10 0.01 -0.04 -0.04 0.93 0.75 2p5xA1 LEU 98 HD23 -0.04 0.03 -0.12 -0.04 0.89 0.72 2p5xA1 GLU 99 H 0.01 0.16 0.05 -0.55 8.60 8.29 2p5xA1 GLU 99 HA 0.04 0.17 0.87 -0.75 4.29 4.61 2p5xA1 GLU 99 HB2 0.04 0.08 0.14 -0.04 2.09 2.31 2p5xA1 GLU 99 HB3 0.05 0.01 0.22 -0.04 1.99 2.23 2p5xA1 GLU 99 HG2 0.12 0.05 -0.06 -0.04 2.34 2.40 2p5xA1 GLU 99 HG3 0.05 -0.09 -0.36 -0.04 2.34 1.90 2p5xA1 LYS 100 H 0.03 0.12 0.12 -0.55 8.42 8.12 2p5xA1 LYS 100 HA 0.01 0.29 0.44 -0.75 4.32 4.31 2p5xA1 LYS 100 HB2 0.01 -0.06 0.03 -0.04 1.87 1.82 2p5xA1 LYS 100 HB3 0.01 0.27 -0.02 -0.04 1.79 2.01 2p5xA1 LYS 100 HG2 0.01 -0.03 -0.46 -0.04 1.46 0.93 2p5xA1 LYS 100 HG3 0.02 -0.10 -0.03 -0.04 1.46 1.30 2p5xA1 LYS 100 HD2 0.01 0.10 -0.06 -0.04 1.69 1.69 2p5xA1 LYS 100 HD3 0.01 0.01 -0.11 -0.04 1.68 1.55 2p5xA1 LYS 100 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 2p5xA1 LYS 100 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2p5xA1 PRO 101 HA 0.01 -0.03 0.43 -0.51 4.44 4.34 2p5xA1 PRO 101 HB2 0.01 0.01 -0.14 -0.04 2.28 2.11 2p5xA1 PRO 101 HB3 0.01 -0.08 -0.09 -0.04 2.02 1.83 2p5xA1 PRO 101 HG2 0.01 -0.01 -0.22 -0.04 2.03 1.78 2p5xA1 PRO 101 HG3 0.02 0.03 -0.02 -0.04 2.03 2.02 2p5xA1 PRO 101 HD2 0.01 0.19 0.13 -0.04 3.68 3.97 2p5xA1 PRO 101 HD3 0.02 0.27 0.29 -0.04 3.65 4.18 2p5xA1 VAL 102 H 0.02 0.03 0.18 -0.55 8.24 7.92 2p5xA1 VAL 102 HA 0.02 0.20 0.62 -0.75 4.13 4.21 2p5xA1 VAL 102 HB 0.02 0.02 0.08 -0.04 2.12 2.20 2p5xA1 VAL 102 HG13 0.01 0.02 0.06 -0.04 0.97 1.02 2p5xA1 VAL 102 HG23 0.02 -0.03 0.07 -0.04 0.95 0.98 2p5xA1 ASP 103 H 0.03 0.04 0.10 -0.55 8.40 8.01 2p5xA1 ASP 103 HA 0.03 0.29 0.54 -0.75 4.63 4.74 2p5xA1 ASP 103 HB2 0.05 -0.11 0.17 -0.04 2.71 2.79 2p5xA1 ASP 103 HB3 0.04 0.23 0.01 -0.04 2.70 2.94 2p5xA1 LYS 104 H 0.07 0.25 0.14 -0.55 8.42 8.33 2p5xA1 LYS 104 HA 0.03 0.14 0.38 -0.75 4.32 4.12 2p5xA1 LYS 104 HB2 0.14 -0.00 0.15 -0.04 1.87 2.12 2p5xA1 LYS 104 HB3 0.24 0.03 -0.05 -0.04 1.79 1.96 2p5xA1 LYS 104 HG2 0.16 0.04 -0.07 -0.04 1.46 1.56 2p5xA1 LYS 104 HG3 0.05 0.03 0.06 -0.04 1.46 1.56 2p5xA1 LYS 104 HD2 0.07 -0.03 0.04 -0.04 1.69 1.72 2p5xA1 LYS 104 HD3 0.12 -0.02 0.04 -0.04 1.68 1.78 2p5xA1 LYS 104 HE2 0.17 0.01 0.01 -0.04 2.99 3.13 2p5xA1 LYS 104 HE3 0.06 0.05 0.06 -0.04 2.99 3.12 2p5xA1 GLN 105 H 0.11 0.09 -0.17 -0.55 8.47 7.95 2p5xA1 GLN 105 HA 0.16 0.12 0.47 -0.75 4.36 4.36 2p5xA1 GLN 105 HB2 0.09 -0.02 0.04 -0.04 2.15 2.22 2p5xA1 GLN 105 HB3 0.12 0.07 0.02 -0.04 2.02 2.19 2p5xA1 GLN 105 HG2 0.11 0.07 0.01 -0.04 2.40 2.56 2p5xA1 GLN 105 HG3 0.26 0.05 -0.00 -0.04 2.39 2.65 2p5xA1 GLN 105 HE21 0.15 0.03 0.01 -0.04 6.97 7.13 2p5xA1 GLN 105 HE22 0.25 0.07 -0.04 -0.04 7.69 7.92 2p5xA1 ASP 106 H 0.05 0.04 -0.19 -0.55 8.40 7.76 2p5xA1 ASP 106 HA 0.04 0.10 0.51 -0.75 4.63 4.52 2p5xA1 ASP 106 HB2 0.03 -0.05 0.18 -0.04 2.71 2.83 2p5xA1 ASP 106 HB3 0.02 0.09 0.18 -0.04 2.70 2.95 2p5xA1 ALA 107 H 0.01 0.42 -0.17 -0.55 8.40 8.11 2p5xA1 ALA 107 HA -0.00 0.06 0.35 -0.75 4.34 3.99 2p5xA1 ALA 107 HB3 -0.03 0.07 0.08 -0.04 1.41 1.49 2p5xA1 TYR 108 H -0.05 0.38 -0.18 -0.55 8.29 7.90 2p5xA1 TYR 108 HA -0.35 0.04 0.38 -0.75 4.56 3.87 2p5xA1 TYR 108 HB2 -1.11 0.00 0.09 -0.04 3.06 2.00 2p5xA1 TYR 108 HB3 -0.30 0.08 0.16 -0.04 2.98 2.89 2p5xA1 TYR 108 HD2 -0.68 0.02 -0.16 -0.04 7.15 6.29 2p5xA1 TYR 108 HE2 -0.06 -0.00 -0.03 -0.04 6.85 6.72 2p5xA1 ARG 109 H 0.06 0.43 -0.15 -0.55 8.46 8.25 2p5xA1 ARG 109 HA -0.04 0.00 0.39 -0.75 4.34 3.94 2p5xA1 ARG 109 HB2 0.02 0.12 0.16 -0.04 1.90 2.16 2p5xA1 ARG 109 HB3 0.01 -0.02 0.01 -0.04 1.80 1.76 2p5xA1 ARG 109 HG2 0.16 -0.04 0.04 -0.04 1.67 1.78 2p5xA1 ARG 109 HG3 0.13 0.22 0.10 -0.04 1.67 2.08 2p5xA1 ARG 109 HD2 0.05 0.01 0.00 -0.04 3.22 3.24 2p5xA1 ARG 109 HD3 0.08 -0.03 -0.02 -0.04 3.22 3.21 2p5xA1 MET 110 H -0.05 0.49 -0.17 -0.55 8.47 8.19 2p5xA1 MET 110 HA -0.07 -0.00 0.43 -0.75 4.52 4.12 2p5xA1 MET 110 HB2 -0.02 0.13 0.10 -0.04 2.15 2.32 2p5xA1 MET 110 HB3 -0.03 0.14 -0.09 -0.04 2.03 2.01 2p5xA1 MET 110 HG2 -0.03 -0.06 -0.01 -0.04 2.63 2.49 2p5xA1 MET 110 HG3 -0.02 0.03 -0.03 -0.04 2.56 2.50 2p5xA1 MET 110 HE3 0.00 -0.03 -0.30 -0.04 2.10 1.72 2p5xA1 LEU 111 H -0.12 0.53 -0.08 -0.55 8.37 8.16 2p5xA1 LEU 111 HA -0.02 0.05 0.38 -0.75 4.35 4.02 2p5xA1 LEU 111 HB2 -0.18 0.02 0.14 -0.04 1.64 1.57 2p5xA1 LEU 111 HB3 0.00 -0.10 0.03 -0.04 1.64 1.54 2p5xA1 LEU 111 HG 0.05 0.13 0.10 -0.04 1.64 1.89 2p5xA1 LEU 111 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.98 2p5xA1 LEU 111 HD23 0.28 0.03 -0.11 -0.04 0.89 1.05 2p5xA1 SER 112 H -0.37 0.60 -0.10 -0.55 8.46 8.05 2p5xA1 SER 112 HA -0.21 -0.02 0.44 -0.75 4.49 3.95 2p5xA1 SER 112 HB2 -0.21 0.10 0.08 -0.04 3.95 3.88 2p5xA1 SER 112 HB3 -0.16 -0.05 0.00 -0.04 3.93 3.68 2p5xA1 ARG 113 H -0.14 0.41 -0.24 -0.55 8.46 7.94 2p5xA1 ARG 113 HA -0.08 -0.01 0.45 -0.75 4.34 3.95 2p5xA1 ARG 113 HB2 -0.08 0.10 0.18 -0.04 1.90 2.06 2p5xA1 ARG 113 HB3 -0.12 0.23 0.16 -0.04 1.80 2.02 2p5xA1 ARG 113 HG2 -0.08 -0.05 -0.06 -0.04 1.67 1.44 2p5xA1 ARG 113 HG3 -0.08 -0.02 -0.02 -0.04 1.67 1.51 2p5xA1 ARG 113 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.09 2p5xA1 ARG 113 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.14 2p5xA1 LEU 114 H -0.19 0.32 -0.26 -0.55 8.37 7.70 2p5xA1 LEU 114 HA -0.29 0.01 0.37 -0.75 4.35 3.69 2p5xA1 LEU 114 HB2 -0.54 0.07 0.08 -0.04 1.64 1.20 2p5xA1 LEU 114 HB3 -1.41 -0.10 -0.02 -0.04 1.64 0.07 2p5xA1 LEU 114 HG -0.32 0.21 -0.01 -0.04 1.64 1.48 2p5xA1 LEU 114 HD13 -0.53 -0.03 -0.11 -0.04 0.93 0.22 2p5xA1 LEU 114 HD23 -0.63 -0.04 -0.14 -0.04 0.89 0.05 2p5xA1 SER 115 H -0.06 0.30 -0.26 -0.55 8.46 7.89 2p5xA1 SER 115 HA 0.23 -0.03 0.40 -0.75 4.49 4.34 2p5xA1 SER 115 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 2p5xA1 SER 115 HB3 -0.03 0.22 0.19 -0.04 3.93 4.27 2p5xA1 GLY 116 H 0.11 0.47 0.03 -0.55 8.43 8.50 2p5xA1 GLY 116 HA2 0.04 -0.01 0.08 -0.51 4.01 3.61 2p5xA1 GLY 116 HA3 0.02 -0.07 0.27 -0.51 4.01 3.73 2p5xA1 ARG 117 H 0.03 0.35 -0.10 -0.55 8.46 8.19 2p5xA1 ARG 117 HA -0.00 0.08 0.92 -0.75 4.34 4.59 2p5xA1 ARG 117 HB2 -0.06 0.13 -0.07 -0.04 1.90 1.85 2p5xA1 ARG 117 HB3 -0.02 -0.06 0.05 -0.04 1.80 1.73 2p5xA1 ARG 117 HG2 -0.02 -0.10 -0.08 -0.04 1.67 1.43 2p5xA1 ARG 117 HG3 -0.03 0.35 -0.27 -0.04 1.67 1.68 2p5xA1 ARG 117 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.14 2p5xA1 ARG 117 HD3 -0.06 0.19 0.04 -0.04 3.22 3.35 2p5xA1 GLU 118 H -0.01 0.10 0.21 -0.55 8.60 8.35 2p5xA1 GLU 118 HA -0.06 0.27 1.07 -0.75 4.29 4.83 2p5xA1 GLU 118 HB2 -0.04 -0.02 0.07 -0.04 2.09 2.06 2p5xA1 GLU 118 HB3 -0.04 -0.05 0.13 -0.04 1.99 1.99 2p5xA1 GLU 118 HG2 -0.08 0.07 -0.10 -0.04 2.34 2.19 2p5xA1 GLU 118 HG3 -0.06 -0.01 -0.18 -0.04 2.34 2.04 2p5xA1 HIS 119 H -0.34 0.69 0.42 -0.55 8.41 8.64 2p5xA1 HIS 119 HA -0.05 0.11 0.92 -0.75 4.63 4.86 2p5xA1 HIS 119 HB2 -0.07 0.21 0.22 -0.04 3.26 3.58 2p5xA1 HIS 119 HB3 -0.16 0.02 -0.06 -0.04 3.20 2.96 2p5xA1 HIS 119 HD2 0.02 0.11 -0.33 -0.04 6.97 6.73 2p5xA1 HIS 119 HE1 -0.73 -0.03 -0.21 -0.04 7.75 6.73 2p5xA1 SER 120 H 0.11 0.52 0.38 -0.55 8.46 8.92 2p5xA1 SER 120 HA -0.15 0.25 1.09 -0.75 4.49 4.93 2p5xA1 SER 120 HB2 0.03 -0.06 0.10 -0.04 3.95 3.97 2p5xA1 SER 120 HB3 -0.66 -0.01 -0.03 -0.04 3.93 3.19 2p5xA1 VAL 121 H -0.17 0.71 0.37 -0.55 8.24 8.60 2p5xA1 VAL 121 HA 0.09 0.30 1.00 -0.75 4.13 4.77 2p5xA1 VAL 121 HB 0.01 -0.12 0.09 -0.04 2.12 2.06 2p5xA1 VAL 121 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 2p5xA1 VAL 121 HG23 0.23 0.01 -0.16 -0.04 0.95 0.98 2p5xA1 PHE 122 H 0.23 0.66 0.28 -0.55 8.34 8.95 2p5xA1 PHE 122 HA 0.11 0.36 1.18 -0.75 4.62 5.51 2p5xA1 PHE 122 HB2 0.08 -0.02 0.04 -0.04 3.15 3.20 2p5xA1 PHE 122 HB3 0.10 -0.03 -0.07 -0.04 3.06 3.02 2p5xA1 PHE 122 HD2 0.14 0.05 -0.21 -0.04 7.28 7.22 2p5xA1 PHE 122 HE2 0.09 0.02 -0.10 -0.04 7.38 7.35 2p5xA1 PHE 122 HZ 0.13 0.04 -0.07 -0.04 7.32 7.39 2p5xA1 THR 123 H 0.13 0.45 0.26 -0.55 8.28 8.56 2p5xA1 THR 123 HA 0.04 0.36 0.99 -0.75 4.39 5.02 2p5xA1 THR 123 HB -0.08 -0.16 0.12 -0.04 4.32 4.16 2p5xA1 THR 123 HG23 -0.13 0.01 -0.21 -0.04 1.22 0.85 2p5xA1 GLY 124 H -0.02 0.62 0.22 -0.55 8.43 8.71 2p5xA1 GLY 124 HA2 -0.07 0.14 0.93 -0.51 4.01 4.50 2p5xA1 GLY 124 HA3 -0.09 -0.05 0.05 -0.51 4.01 3.41 2p5xA1 VAL 125 H -0.49 0.87 0.44 -0.55 8.24 8.52 2p5xA1 VAL 125 HA -0.25 0.28 1.11 -0.75 4.13 4.52 2p5xA1 VAL 125 HB -1.81 -0.09 0.02 -0.04 2.12 0.20 2p5xA1 VAL 125 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 2p5xA1 VAL 125 HG23 -0.61 -0.01 -0.23 -0.04 0.95 0.06 2p5xA1 ALA 126 H -0.09 0.61 0.21 -0.55 8.40 8.58 2p5xA1 ALA 126 HA -0.02 0.28 1.02 -0.75 4.34 4.87 2p5xA1 ALA 126 HB3 -0.05 -0.00 -0.10 -0.04 1.41 1.22 2p5xA1 ILE 127 H 0.12 0.78 0.32 -0.55 8.25 8.91 2p5xA1 ILE 127 HA 0.12 0.16 0.95 -0.75 4.18 4.66 2p5xA1 ILE 127 HB 0.19 -0.04 0.18 -0.04 1.89 2.18 2p5xA1 ILE 127 HG12 0.46 0.01 -0.10 -0.04 1.49 1.83 2p5xA1 ILE 127 HG13 0.39 -0.03 -0.14 -0.04 1.21 1.39 2p5xA1 ILE 127 HG23 0.11 0.01 -0.14 -0.04 0.93 0.87 2p5xA1 ILE 127 HD13 0.23 -0.00 -0.10 -0.04 0.88 0.96 2p5xA1 VAL 128 H -0.00 0.75 0.28 -0.55 8.24 8.72 2p5xA1 VAL 128 HA 0.04 0.29 1.16 -0.75 4.13 4.87 2p5xA1 VAL 128 HB -0.01 -0.03 0.15 -0.04 2.12 2.19 2p5xA1 VAL 128 HG13 0.00 -0.00 -0.24 -0.04 0.97 0.69 2p5xA1 VAL 128 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.70 2p5xA1 HIS 129 H 0.15 0.60 0.34 -0.55 8.41 8.95 2p5xA1 HIS 129 HA 0.03 0.34 1.11 -0.75 4.63 5.35 2p5xA1 HIS 129 HB2 -0.02 -0.05 0.20 -0.04 3.26 3.35 2p5xA1 HIS 129 HB3 -0.02 0.03 0.04 -0.04 3.20 3.21 2p5xA1 HIS 129 HD2 0.06 0.06 0.02 -0.04 6.97 7.06 2p5xA1 HIS 129 HE1 0.08 -0.05 -0.09 -0.04 7.75 7.65 2p5xA1 CYS 130 H 0.05 0.64 0.27 -0.55 8.50 8.91 2p5xA1 CYS 130 HA 0.01 0.29 1.21 -0.75 4.58 5.33 2p5xA1 CYS 130 HB2 0.01 0.26 -0.08 -0.04 2.97 3.12 2p5xA1 CYS 130 HB3 -0.03 -0.06 -0.03 -0.04 2.97 2.80 2p5xA1 SER 131 H -0.04 0.60 0.34 -0.55 8.46 8.82 2p5xA1 SER 131 HA -0.01 0.13 0.41 -0.75 4.49 4.27 2p5xA1 SER 131 HB2 -0.01 -0.00 0.09 -0.04 3.95 3.98 2p5xA1 SER 131 HB3 0.01 0.11 0.05 -0.04 3.93 4.06 2p5xA1 SER 132 H -0.02 0.19 0.16 -0.55 8.46 8.25 2p5xA1 SER 132 HA -0.19 0.36 1.21 -0.75 4.49 5.11 2p5xA1 SER 132 HB2 -0.11 0.01 -0.09 -0.04 3.95 3.73 2p5xA1 SER 132 HB3 0.05 -0.02 0.14 -0.04 3.93 4.05 2p5xA1 LYS 133 H -0.09 0.51 0.21 -0.55 8.42 8.49 2p5xA1 LYS 133 HA -0.07 0.04 0.28 -0.75 4.32 3.82 2p5xA1 LYS 133 HB2 -0.05 -0.02 0.16 -0.04 1.87 1.92 2p5xA1 LYS 133 HB3 -0.04 0.06 -0.03 -0.04 1.79 1.73 2p5xA1 LYS 133 HG2 -0.04 0.00 -0.03 -0.04 1.46 1.35 2p5xA1 LYS 133 HG3 -0.04 0.00 -0.17 -0.04 1.46 1.21 2p5xA1 LYS 133 HD2 -0.03 0.01 -0.07 -0.04 1.69 1.56 2p5xA1 LYS 133 HD3 -0.03 -0.00 -0.05 -0.04 1.68 1.56 2p5xA1 LYS 133 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2p5xA1 LYS 133 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 2p5xA1 ASP 134 H -0.14 0.17 0.10 -0.55 8.40 7.97 2p5xA1 ASP 134 HA -0.30 0.04 0.32 -0.75 4.63 3.94 2p5xA1 ASP 134 HB2 -0.03 0.10 -0.22 -0.04 2.71 2.52 2p5xA1 ASP 134 HB3 0.01 0.04 0.18 -0.04 2.70 2.89 2p5xA1 HIS 135 H -0.22 0.05 -0.18 -0.55 8.41 7.51 2p5xA1 HIS 135 HA 0.13 0.02 0.21 -0.75 4.63 4.25 2p5xA1 HIS 135 HB2 0.05 0.19 0.03 -0.04 3.26 3.48 2p5xA1 HIS 135 HB3 0.07 0.01 0.13 -0.04 3.20 3.36 2p5xA1 HIS 135 HD2 0.02 0.07 -0.20 -0.04 6.97 6.82 2p5xA1 HIS 135 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 2p5xA1 GLN 136 H 0.00 0.24 -0.48 -0.55 8.47 7.68 2p5xA1 GLN 136 HA 0.04 0.12 0.42 -0.75 4.36 4.19 2p5xA1 GLN 136 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.12 2p5xA1 GLN 136 HB3 0.05 0.09 -0.07 -0.04 2.02 2.05 2p5xA1 GLN 136 HG2 -0.02 0.27 -0.05 -0.04 2.40 2.56 2p5xA1 GLN 136 HG3 -0.04 -0.04 -0.24 -0.04 2.39 2.04 2p5xA1 GLN 136 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 2p5xA1 GLN 136 HE22 -0.01 -0.03 -0.06 -0.04 7.69 7.55 2p5xA1 LEU 137 H -0.23 0.16 0.08 -0.55 8.37 7.84 2p5xA1 LEU 137 HA -0.43 0.20 0.74 -0.75 4.35 4.10 2p5xA1 LEU 137 HB2 -0.67 -0.01 -0.01 -0.04 1.64 0.90 2p5xA1 LEU 137 HB3 -0.18 -0.04 0.11 -0.04 1.64 1.49 2p5xA1 LEU 137 HG -0.13 0.06 -0.34 -0.04 1.64 1.19 2p5xA1 LEU 137 HD13 -0.23 0.04 -0.15 -0.04 0.93 0.55 2p5xA1 LEU 137 HD23 -0.02 -0.00 -0.25 -0.04 0.89 0.57 2p5xA1 ASP 138 H -0.13 0.69 0.39 -0.55 8.40 8.80 2p5xA1 ASP 138 HA -0.06 0.09 0.86 -0.75 4.63 4.77 2p5xA1 ASP 138 HB2 -0.05 -0.01 0.12 -0.04 2.71 2.73 2p5xA1 ASP 138 HB3 -0.04 0.02 -0.03 -0.04 2.70 2.61 2p5xA1 THR 139 H -0.03 0.19 0.15 -0.55 8.28 8.04 2p5xA1 THR 139 HA -0.01 0.35 0.95 -0.75 4.39 4.93 2p5xA1 THR 139 HB -0.01 -0.02 -0.09 -0.04 4.32 4.16 2p5xA1 THR 139 HG23 -0.03 0.01 -0.24 -0.04 1.22 0.91 2p5xA1 ARG 140 H 0.04 0.77 0.29 -0.55 8.46 9.00 2p5xA1 ARG 140 HA 0.01 0.10 0.83 -0.75 4.34 4.53 2p5xA1 ARG 140 HB2 0.04 -0.04 0.17 -0.04 1.90 2.04 2p5xA1 ARG 140 HB3 -0.01 0.01 0.07 -0.04 1.80 1.83 2p5xA1 ARG 140 HG2 -0.01 0.03 -0.18 -0.04 1.67 1.47 2p5xA1 ARG 140 HG3 0.01 0.07 -0.23 -0.04 1.67 1.47 2p5xA1 ARG 140 HD2 -0.05 -0.01 -0.04 -0.04 3.22 3.07 2p5xA1 ARG 140 HD3 -0.04 -0.01 -0.10 -0.04 3.22 3.03 2p5xA1 VAL 141 H 0.02 0.18 0.11 -0.55 8.24 8.01 2p5xA1 VAL 141 HA 0.05 0.28 0.95 -0.75 4.13 4.66 2p5xA1 VAL 141 HB 0.01 -0.02 0.07 -0.04 2.12 2.14 2p5xA1 VAL 141 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 2p5xA1 VAL 141 HG23 -0.00 0.00 -0.17 -0.04 0.95 0.73 2p5xA1 SER 142 H 0.09 0.75 0.38 -0.55 8.46 9.13 2p5xA1 SER 142 HA 0.07 0.13 0.87 -0.75 4.49 4.81 2p5xA1 SER 142 HB2 0.08 0.05 0.03 -0.04 3.95 4.07 2p5xA1 SER 142 HB3 0.15 -0.03 0.17 -0.04 3.93 4.18 2p5xA1 GLU 143 H 0.10 0.24 0.16 -0.55 8.60 8.55 2p5xA1 GLU 143 HA 0.03 0.35 1.15 -0.75 4.29 5.07 2p5xA1 GLU 143 HB2 0.06 -0.02 0.08 -0.04 2.09 2.17 2p5xA1 GLU 143 HB3 0.04 -0.03 -0.04 -0.04 1.99 1.92 2p5xA1 GLU 143 HG2 -0.02 0.06 -0.07 -0.04 2.34 2.26 2p5xA1 GLU 143 HG3 0.02 -0.05 -0.31 -0.04 2.34 1.96 2p5xA1 PHE 144 H -0.20 0.67 0.42 -0.55 8.34 8.67 2p5xA1 PHE 144 HA 0.03 0.09 0.55 -0.75 4.62 4.53 2p5xA1 PHE 144 HB2 -0.35 -0.01 0.17 -0.04 3.15 2.92 2p5xA1 PHE 144 HB3 -0.07 0.10 -0.14 -0.04 3.06 2.90 2p5xA1 PHE 144 HD2 -0.64 0.05 -0.25 -0.04 7.28 6.40 2p5xA1 PHE 144 HE2 -0.10 -0.01 -0.16 -0.04 7.38 7.07 2p5xA1 PHE 144 HZ 0.05 -0.02 -0.11 -0.04 7.32 7.20 2p5xA1 TYR 145 H -0.08 0.27 0.24 -0.55 8.29 8.17 2p5xA1 TYR 145 HA -0.21 0.35 0.91 -0.75 4.56 4.84 2p5xA1 TYR 145 HB2 0.07 0.02 -0.02 -0.04 3.06 3.09 2p5xA1 TYR 145 HB3 0.01 -0.01 -0.13 -0.04 2.98 2.81 2p5xA1 TYR 145 HD2 0.14 0.02 -0.25 -0.04 7.15 7.02 2p5xA1 TYR 145 HE2 -0.12 0.03 -0.08 -0.04 6.85 6.63 2p5xA1 GLU 146 H 0.12 0.54 0.33 -0.55 8.60 9.04 2p5xA1 GLU 146 HA -0.04 0.12 0.69 -0.75 4.29 4.31 2p5xA1 GLU 146 HB2 0.11 0.03 -0.00 -0.04 2.09 2.19 2p5xA1 GLU 146 HB3 0.02 -0.02 0.11 -0.04 1.99 2.06 2p5xA1 GLU 146 HG2 0.02 -0.17 0.00 -0.04 2.34 2.15 2p5xA1 GLU 146 HG3 0.01 0.11 -0.12 -0.04 2.34 2.30 2p5xA1 GLU 147 H 0.03 0.20 0.18 -0.55 8.60 8.47 2p5xA1 GLU 147 HA -0.23 0.42 1.07 -0.75 4.29 4.80 2p5xA1 GLU 147 HB2 0.14 -0.05 -0.01 -0.04 2.09 2.13 2p5xA1 GLU 147 HB3 0.02 -0.01 0.11 -0.04 1.99 2.07 2p5xA1 GLU 147 HG2 -0.27 0.02 -0.27 -0.04 2.34 1.79 2p5xA1 GLU 147 HG3 -1.14 0.01 -0.05 -0.04 2.34 1.12 2p5xA1 THR 148 H -0.18 0.64 0.32 -0.55 8.28 8.51 2p5xA1 THR 148 HA -0.04 0.19 0.86 -0.75 4.39 4.65 2p5xA1 THR 148 HB -0.02 -0.01 -0.02 -0.04 4.32 4.23 2p5xA1 THR 148 HG23 0.02 0.03 -0.42 -0.04 1.22 0.81 2p5xA1 LYS 149 H -0.00 0.53 0.28 -0.55 8.42 8.68 2p5xA1 LYS 149 HA -0.13 0.32 1.09 -0.75 4.32 4.85 2p5xA1 LYS 149 HB2 0.01 0.00 0.18 -0.04 1.87 2.03 2p5xA1 LYS 149 HB3 -0.05 0.03 0.02 -0.04 1.79 1.75 2p5xA1 LYS 149 HG2 -0.06 0.06 -0.08 -0.04 1.46 1.34 2p5xA1 LYS 149 HG3 -0.08 -0.11 -0.14 -0.04 1.46 1.09 2p5xA1 LYS 149 HD2 -0.03 0.00 -0.00 -0.04 1.69 1.62 2p5xA1 LYS 149 HD3 -0.05 0.02 -0.04 -0.04 1.68 1.57 2p5xA1 LYS 149 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.81 2p5xA1 LYS 149 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 2p5xA1 VAL 150 H -0.32 0.69 0.37 -0.55 8.24 8.43 2p5xA1 VAL 150 HA -0.03 0.18 0.99 -0.75 4.13 4.52 2p5xA1 VAL 150 HB -0.85 -0.00 -0.04 -0.04 2.12 1.19 2p5xA1 VAL 150 HG13 0.12 0.02 -0.21 -0.04 0.97 0.86 2p5xA1 VAL 150 HG23 0.07 -0.01 -0.28 -0.04 0.95 0.69 2p5xA1 LYS 151 H 0.04 0.71 0.31 -0.55 8.42 8.92 2p5xA1 LYS 151 HA 0.02 0.31 1.05 -0.75 4.32 4.94 2p5xA1 LYS 151 HB2 0.05 -0.04 -0.10 -0.04 1.87 1.74 2p5xA1 LYS 151 HB3 0.08 -0.10 0.09 -0.04 1.79 1.82 2p5xA1 LYS 151 HG2 0.04 -0.06 -0.15 -0.04 1.46 1.25 2p5xA1 LYS 151 HG3 0.05 0.15 -0.33 -0.04 1.46 1.29 2p5xA1 LYS 151 HD2 0.01 0.06 -0.39 -0.04 1.69 1.33 2p5xA1 LYS 151 HD3 0.00 -0.08 -0.13 -0.04 1.68 1.43 2p5xA1 LYS 151 HE2 0.03 0.24 -0.31 -0.04 2.99 2.90 2p5xA1 LYS 151 HE3 0.01 -0.03 -0.18 -0.04 2.99 2.75 2p5xA1 PHE 152 H 0.19 0.69 0.32 -0.55 8.34 8.99 2p5xA1 PHE 152 HA -0.10 0.16 1.01 -0.75 4.62 4.94 2p5xA1 PHE 152 HB2 -0.06 0.22 0.24 -0.04 3.15 3.52 2p5xA1 PHE 152 HB3 -0.09 0.02 0.08 -0.04 3.06 3.02 2p5xA1 PHE 152 HD2 -0.16 -0.06 -0.30 -0.04 7.28 6.72 2p5xA1 PHE 152 HE2 -0.68 -0.04 -0.15 -0.04 7.38 6.46 2p5xA1 PHE 152 HZ -0.68 -0.01 -0.19 -0.04 7.32 6.40 2p5xA1 SER 153 H -0.10 0.45 0.16 -0.55 8.46 8.43 2p5xA1 SER 153 HA 0.01 0.12 0.66 -0.75 4.49 4.52 2p5xA1 SER 153 HB2 -0.03 -0.08 0.12 -0.04 3.95 3.92 2p5xA1 SER 153 HB3 -0.04 0.00 0.03 -0.04 3.93 3.89 2p5xA1 GLU 154 H -0.01 0.14 0.12 -0.55 8.60 8.31 2p5xA1 GLU 154 HA 0.01 0.08 0.68 -0.75 4.29 4.30 2p5xA1 GLU 154 HB2 -0.00 -0.03 0.19 -0.04 2.09 2.20 2p5xA1 GLU 154 HB3 0.00 0.01 0.01 -0.04 1.99 1.96 2p5xA1 GLU 154 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 2p5xA1 GLU 154 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 2p5xA1 LEU 155 H -0.00 0.19 0.18 -0.55 8.37 8.19 2p5xA1 LEU 155 HA -0.04 0.07 0.52 -0.75 4.35 4.15 2p5xA1 LEU 155 HB2 -0.04 0.02 0.04 -0.04 1.64 1.62 2p5xA1 LEU 155 HB3 -0.06 -0.07 -0.01 -0.04 1.64 1.45 2p5xA1 LEU 155 HG 0.01 0.08 0.10 -0.04 1.64 1.78 2p5xA1 LEU 155 HD13 -0.08 0.01 -0.06 -0.04 0.93 0.76 2p5xA1 LEU 155 HD23 -0.23 -0.01 -0.13 -0.04 0.89 0.47 2p5xA1 SER 156 H 0.00 0.09 0.20 -0.55 8.46 8.20 2p5xA1 SER 156 HA 0.04 0.22 0.66 -0.75 4.49 4.66 2p5xA1 SER 156 HB2 0.05 -0.04 0.16 -0.04 3.95 4.09 2p5xA1 SER 156 HB3 0.03 0.17 0.12 -0.04 3.93 4.20 2p5xA1 GLU 157 H 0.10 0.22 0.17 -0.55 8.60 8.54 2p5xA1 GLU 157 HA 0.24 0.13 0.48 -0.75 4.29 4.39 2p5xA1 GLU 157 HB2 0.16 0.07 0.16 -0.04 2.09 2.44 2p5xA1 GLU 157 HB3 0.15 -0.02 0.11 -0.04 1.99 2.19 2p5xA1 GLU 157 HG2 0.18 0.04 0.01 -0.04 2.34 2.53 2p5xA1 GLU 157 HG3 0.37 -0.02 -0.07 -0.04 2.34 2.58 2p5xA1 GLU 158 H 0.12 0.07 -0.19 -0.55 8.60 8.05 2p5xA1 GLU 158 HA 0.20 0.11 0.37 -0.75 4.29 4.21 2p5xA1 GLU 158 HB2 0.09 0.04 0.07 -0.04 2.09 2.25 2p5xA1 GLU 158 HB3 0.08 -0.05 0.07 -0.04 1.99 2.05 2p5xA1 GLU 158 HG2 0.08 0.02 -0.22 -0.04 2.34 2.18 2p5xA1 GLU 158 HG3 0.11 0.01 -0.01 -0.04 2.34 2.40 2p5xA1 LEU 159 H 0.08 0.04 -0.13 -0.55 8.37 7.81 2p5xA1 LEU 159 HA 0.08 0.09 0.50 -0.75 4.35 4.26 2p5xA1 LEU 159 HB2 0.02 0.01 0.11 -0.04 1.64 1.73 2p5xA1 LEU 159 HB3 0.00 -0.04 0.13 -0.04 1.64 1.69 2p5xA1 LEU 159 HG -0.06 0.02 -0.23 -0.04 1.64 1.33 2p5xA1 LEU 159 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 2p5xA1 LEU 159 HD23 -0.08 0.03 -0.06 -0.04 0.89 0.74 2p5xA1 LEU 160 H 0.05 0.56 -0.15 -0.55 8.37 8.29 2p5xA1 LEU 160 HA -0.05 0.03 0.34 -0.75 4.35 3.93 2p5xA1 LEU 160 HB2 0.07 0.10 0.14 -0.04 1.64 1.91 2p5xA1 LEU 160 HB3 -0.19 -0.03 -0.02 -0.04 1.64 1.36 2p5xA1 LEU 160 HG -0.08 -0.04 -0.11 -0.04 1.64 1.37 2p5xA1 LEU 160 HD13 -0.17 -0.01 -0.18 -0.04 0.93 0.52 2p5xA1 LEU 160 HD23 -0.30 0.02 -0.12 -0.04 0.89 0.44 2p5xA1 TRP 161 H 0.26 0.48 -0.17 -0.55 7.97 7.99 2p5xA1 TRP 161 HA -0.05 0.00 0.42 -0.75 4.62 4.24 2p5xA1 TRP 161 HB2 0.07 0.10 0.13 -0.04 3.23 3.48 2p5xA1 TRP 161 HB3 0.01 -0.02 -0.01 -0.04 3.23 3.17 2p5xA1 TRP 161 HD1 0.05 0.10 0.04 -0.04 7.22 7.37 2p5xA1 TRP 161 HE1 -0.56 -0.00 -0.01 -0.04 10.20 9.59 2p5xA1 TRP 161 HE3 -0.80 -0.03 0.04 -0.04 7.59 6.76 2p5xA1 TRP 161 HZ2 -0.42 0.01 -0.02 -0.04 7.44 6.97 2p5xA1 TRP 161 HZ3 -0.14 -0.03 -0.08 -0.04 7.13 6.84 2p5xA1 TRP 161 HH2 -0.07 -0.07 -0.09 -0.04 7.19 6.91 2p5xA1 GLU 162 H 0.25 0.53 -0.11 -0.55 8.60 8.72 2p5xA1 GLU 162 HA 0.25 -0.01 0.50 -0.75 4.29 4.28 2p5xA1 GLU 162 HB2 0.14 0.08 0.32 -0.04 2.09 2.59 2p5xA1 GLU 162 HB3 0.14 -0.02 -0.02 -0.04 1.99 2.05 2p5xA1 GLU 162 HG2 0.15 -0.01 0.07 -0.04 2.34 2.50 2p5xA1 GLU 162 HG3 0.10 -0.05 -0.00 -0.04 2.34 2.34 2p5xA1 TYR 163 H 0.19 0.73 -0.09 -0.55 8.29 8.57 2p5xA1 TYR 163 HA 0.03 -0.03 0.42 -0.75 4.56 4.23 2p5xA1 TYR 163 HB2 -0.02 0.01 0.05 -0.04 3.06 3.05 2p5xA1 TYR 163 HB3 -0.04 0.13 0.10 -0.04 2.98 3.13 2p5xA1 TYR 163 HD2 -0.00 0.06 -0.11 -0.04 7.15 7.05 2p5xA1 TYR 163 HE2 0.07 0.04 -0.05 -0.04 6.85 6.87 2p5xA1 VAL 164 H 0.01 0.56 -0.04 -0.55 8.24 8.22 2p5xA1 VAL 164 HA -0.12 0.00 0.41 -0.75 4.13 3.67 2p5xA1 VAL 164 HB -0.29 0.06 0.16 -0.04 2.12 2.01 2p5xA1 VAL 164 HG13 -0.13 -0.02 -0.06 -0.04 0.97 0.72 2p5xA1 VAL 164 HG23 -0.32 0.03 -0.03 -0.04 0.95 0.60 2p5xA1 HIS 165 H 0.06 0.65 -0.12 -0.55 8.41 8.45 2p5xA1 HIS 165 HA 0.12 -0.01 0.40 -0.75 4.63 4.39 2p5xA1 HIS 165 HB2 0.13 0.12 0.13 -0.04 3.26 3.62 2p5xA1 HIS 165 HB3 0.09 -0.04 0.03 -0.04 3.20 3.23 2p5xA1 HIS 165 HD2 0.17 -0.03 0.00 -0.04 6.97 7.07 2p5xA1 HIS 165 HE1 -0.06 -0.05 -0.04 -0.04 7.75 7.55 2p5xA1 SER 166 H 0.06 0.36 -0.26 -0.55 8.46 8.07 2p5xA1 SER 166 HA 0.04 0.05 0.54 -0.75 4.49 4.36 2p5xA1 SER 166 HB2 -0.01 -0.07 0.13 -0.04 3.95 3.95 2p5xA1 SER 166 HB3 0.02 0.11 0.17 -0.04 3.93 4.18 2p5xA1 GLY 167 H -0.05 0.45 -0.39 -0.55 8.43 7.89 2p5xA1 GLY 167 HA2 -0.03 0.02 0.32 -0.51 4.01 3.82 2p5xA1 GLY 167 HA3 -0.02 0.14 0.68 -0.51 4.01 4.31 2p5xA1 GLU 168 H -0.21 0.11 -0.33 -0.55 8.60 7.62 2p5xA1 GLU 168 HA -0.09 0.06 0.32 -0.75 4.29 3.82 2p5xA1 GLU 168 HB2 -0.62 0.11 0.05 -0.04 2.09 1.59 2p5xA1 GLU 168 HB3 -0.18 -0.08 -0.12 -0.04 1.99 1.56 2p5xA1 GLU 168 HG2 -0.04 0.06 -0.01 -0.04 2.34 2.31 2p5xA1 GLU 168 HG3 -0.07 0.07 -0.01 -0.04 2.34 2.30 2p5xA1 PRO 169 HA 0.04 0.03 -0.07 -0.51 4.44 3.93 2p5xA1 PRO 169 HB2 -0.03 -0.04 -0.06 -0.04 2.28 2.10 2p5xA1 PRO 169 HB3 0.04 0.15 0.12 -0.04 2.02 2.29 2p5xA1 PRO 169 HG2 -0.12 -0.04 0.01 -0.04 2.03 1.84 2p5xA1 PRO 169 HG3 -0.13 0.09 -0.06 -0.04 2.03 1.89 2p5xA1 PRO 169 HD2 -0.22 0.01 -0.15 -0.04 3.68 3.28 2p5xA1 PRO 169 HD3 -0.79 0.14 0.02 -0.04 3.65 2.98 2p5xA1 MET 170 H -0.05 0.42 -0.59 -0.55 8.47 7.71 2p5xA1 MET 170 HA -0.00 0.01 -0.11 -0.75 4.52 3.66 2p5xA1 MET 170 HB2 -0.01 0.17 0.09 -0.04 2.15 2.35 2p5xA1 MET 170 HB3 -0.00 0.00 -0.08 -0.04 2.03 1.91 2p5xA1 MET 170 HG2 -0.01 0.02 0.01 -0.04 2.63 2.60 2p5xA1 MET 170 HG3 0.01 -0.01 -0.01 -0.04 2.56 2.51 2p5xA1 MET 170 HE3 -0.00 -0.03 -0.17 -0.04 2.10 1.86 2p5xA1 ASP 171 H -0.01 0.19 -0.08 -0.55 8.40 7.95 2p5xA1 ASP 171 HA 0.00 0.23 0.92 -0.75 4.63 5.03 2p5xA1 ASP 171 HB2 -0.00 -0.05 0.22 -0.04 2.71 2.83 2p5xA1 ASP 171 HB3 -0.00 0.02 0.04 -0.04 2.70 2.72 2p5xA1 LYS 172 H -0.01 0.45 -0.23 -0.55 8.42 8.08 2p5xA1 LYS 172 HA -0.03 0.11 0.86 -0.75 4.32 4.51 2p5xA1 LYS 172 HB2 -0.02 0.07 -0.06 -0.04 1.87 1.82 2p5xA1 LYS 172 HB3 -0.13 0.26 0.00 -0.04 1.79 1.89 2p5xA1 LYS 172 HG2 -0.04 0.02 -0.12 -0.04 1.46 1.28 2p5xA1 LYS 172 HG3 -0.02 -0.15 -0.43 -0.04 1.46 0.82 2p5xA1 LYS 172 HD2 0.02 0.13 -0.39 -0.04 1.69 1.42 2p5xA1 LYS 172 HD3 -0.03 0.06 -0.61 -0.04 1.68 1.06 2p5xA1 LYS 172 HE2 0.04 -0.21 -0.11 -0.04 2.99 2.68 2p5xA1 LYS 172 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 2p5xA1 ALA 173 H -0.04 0.16 0.10 -0.55 8.40 8.07 2p5xA1 ALA 173 HA 0.01 0.02 0.23 -0.75 4.34 3.85 2p5xA1 ALA 173 HB3 0.01 0.04 -0.08 -0.04 1.41 1.34 2p5xA1 GLY 174 H 0.02 0.53 0.02 -0.55 8.43 8.45 2p5xA1 GLY 174 HA2 0.01 -0.03 0.27 -0.51 4.01 3.74 2p5xA1 GLY 174 HA3 0.08 0.04 0.32 -0.51 4.01 3.94 2p5xA1 GLY 175 H 0.03 0.39 -0.80 -0.55 8.43 7.51 2p5xA1 GLY 175 HA2 0.06 0.35 0.34 -0.51 4.01 4.26 2p5xA1 GLY 175 HA3 0.10 -0.06 0.28 -0.51 4.01 3.82 2p5xA1 TYR 176 H -0.03 0.37 -0.16 -0.55 8.29 7.92 2p5xA1 TYR 176 HA 0.46 0.03 0.48 -0.75 4.56 4.76 2p5xA1 TYR 176 HB2 0.08 -0.07 0.00 -0.04 3.06 3.03 2p5xA1 TYR 176 HB3 0.31 0.13 -0.35 -0.04 2.98 3.02 2p5xA1 TYR 176 HD2 0.12 0.06 -0.47 -0.04 7.15 6.83 2p5xA1 TYR 176 HE2 0.09 -0.05 -0.25 -0.04 6.85 6.60 2p5xA1 GLY 177 H 0.38 0.14 0.10 -0.55 8.43 8.50 2p5xA1 GLY 177 HA2 -0.09 0.26 0.49 -0.51 4.01 4.16 2p5xA1 GLY 177 HA3 0.07 -0.01 0.29 -0.51 4.01 3.86 2p5xA1 ILE 178 H 0.10 0.22 -0.01 -0.55 8.25 8.01 2p5xA1 ILE 178 HA 0.14 0.23 0.44 -0.75 4.18 4.23 2p5xA1 ILE 178 HB 0.08 0.06 0.03 -0.04 1.89 2.02 2p5xA1 ILE 178 HG12 0.12 -0.01 -0.08 -0.04 1.49 1.48 2p5xA1 ILE 178 HG13 0.09 0.02 -0.29 -0.04 1.21 0.98 2p5xA1 ILE 178 HG23 0.24 0.02 -0.16 -0.04 0.93 0.99 2p5xA1 ILE 178 HD13 0.13 0.00 -0.08 -0.04 0.88 0.89 2p5xA1 GLN 179 H 0.08 -0.06 -0.45 -0.55 8.47 7.51 2p5xA1 GLN 179 HA 0.03 0.26 0.21 -0.75 4.36 4.10 2p5xA1 GLN 179 HB2 0.06 -0.06 0.01 -0.04 2.15 2.11 2p5xA1 GLN 179 HB3 0.04 0.07 -0.08 -0.04 2.02 2.02 2p5xA1 GLN 179 HG2 0.06 0.08 -0.11 -0.04 2.40 2.38 2p5xA1 GLN 179 HG3 0.08 -0.12 -0.12 -0.04 2.39 2.19 2p5xA1 GLN 179 HE21 0.08 0.03 -0.04 -0.04 6.97 7.00 2p5xA1 GLN 179 HE22 0.08 0.02 -0.05 -0.04 7.69 7.70 2p5xA1 ALA 180 H 0.08 -0.13 -0.12 -0.55 8.40 7.68 2p5xA1 ALA 180 HA 0.04 0.35 0.88 -0.75 4.34 4.85 2p5xA1 ALA 180 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 2p5xA1 LEU 181 H 0.12 0.19 0.14 -0.55 8.37 8.27 2p5xA1 LEU 181 HA 0.06 0.30 0.99 -0.75 4.35 4.95 2p5xA1 LEU 181 HB2 0.09 0.06 0.16 -0.04 1.64 1.90 2p5xA1 LEU 181 HB3 0.09 0.02 0.08 -0.04 1.64 1.79 2p5xA1 LEU 181 HG 0.11 0.06 0.02 -0.04 1.64 1.79 2p5xA1 LEU 181 HD13 0.10 -0.00 0.03 -0.04 0.93 1.01 2p5xA1 LEU 181 HD23 0.34 0.01 -0.09 -0.04 0.89 1.11 2p5xA1 GLY 182 H 0.22 -0.06 -0.16 -0.55 8.43 7.89 2p5xA1 GLY 182 HA2 -0.44 0.09 0.54 -0.51 4.01 3.68 2p5xA1 GLY 182 HA3 0.07 0.37 0.34 -0.51 4.01 4.29 2p5xA1 GLY 183 H 0.01 0.22 -0.72 -0.55 8.43 7.39 2p5xA1 GLY 183 HA2 -0.05 0.11 0.34 -0.51 4.01 3.90 2p5xA1 GLY 183 HA3 -0.03 0.14 0.14 -0.51 4.01 3.75 2p5xA1 MET 184 H -0.09 0.31 -0.43 -0.55 8.47 7.72 2p5xA1 MET 184 HA -0.09 0.12 0.51 -0.75 4.52 4.31 2p5xA1 MET 184 HB2 -0.09 0.12 0.04 -0.04 2.15 2.18 2p5xA1 MET 184 HB3 -0.08 -0.06 0.04 -0.04 2.03 1.89 2p5xA1 MET 184 HG2 -0.03 0.01 0.00 -0.04 2.63 2.57 2p5xA1 MET 184 HG3 -0.02 -0.02 0.00 -0.04 2.56 2.48 2p5xA1 MET 184 HE3 0.00 -0.01 0.00 -0.04 2.10 2.05 2p5xA1 LEU 185 H -0.31 0.32 -0.44 -0.55 8.37 7.40 2p5xA1 LEU 185 HA -0.41 0.10 0.72 -0.75 4.35 4.00 2p5xA1 LEU 185 HB2 -0.70 0.11 0.11 -0.04 1.64 1.11 2p5xA1 LEU 185 HB3 -1.43 -0.01 -0.07 -0.04 1.64 0.09 2p5xA1 LEU 185 HG -0.48 -0.03 -0.07 -0.04 1.64 1.03 2p5xA1 LEU 185 HD13 -0.50 -0.02 -0.20 -0.04 0.93 0.17 2p5xA1 LEU 185 HD23 -0.67 -0.01 -0.04 -0.04 0.89 0.13 2p5xA1 VAL 186 H -0.26 0.28 -0.05 -0.55 8.24 7.66 2p5xA1 VAL 186 HA -0.20 0.13 0.69 -0.75 4.13 4.00 2p5xA1 VAL 186 HB -0.06 0.02 0.03 -0.04 2.12 2.07 2p5xA1 VAL 186 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.74 2p5xA1 VAL 186 HG23 -0.05 -0.01 -0.20 -0.04 0.95 0.65 2p5xA1 GLU 187 H -0.02 0.69 0.39 -0.55 8.60 9.12 2p5xA1 GLU 187 HA -0.04 0.13 0.60 -0.75 4.29 4.22 2p5xA1 GLU 187 HB2 -0.01 -0.06 -0.17 -0.04 2.09 1.81 2p5xA1 GLU 187 HB3 0.02 -0.01 -0.10 -0.04 1.99 1.86 2p5xA1 GLU 187 HG2 0.00 -0.02 -0.09 -0.04 2.34 2.20 2p5xA1 GLU 187 HG3 -0.02 0.00 -0.00 -0.04 2.34 2.28 2p5xA1 SER 188 H 0.02 0.35 0.24 -0.55 8.46 8.52 2p5xA1 SER 188 HA -0.07 0.11 0.47 -0.75 4.49 4.25 2p5xA1 SER 188 HB2 -0.17 0.03 0.10 -0.04 3.95 3.86 2p5xA1 SER 188 HB3 0.00 0.17 -0.13 -0.04 3.93 3.93 2p5xA1 VAL 189 H -0.22 0.27 0.20 -0.55 8.24 7.94 2p5xA1 VAL 189 HA -0.03 0.23 0.90 -0.75 4.13 4.48 2p5xA1 VAL 189 HB -0.05 -0.01 0.01 -0.04 2.12 2.03 2p5xA1 VAL 189 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.74 2p5xA1 VAL 189 HG23 0.04 0.00 -0.18 -0.04 0.95 0.77 2p5xA1 HIS 190 H 0.02 0.55 0.11 -0.55 8.41 8.54 2p5xA1 HIS 190 HA 0.00 0.11 0.88 -0.75 4.63 4.88 2p5xA1 HIS 190 HB2 -0.03 -0.02 0.13 -0.04 3.26 3.30 2p5xA1 HIS 190 HB3 -0.02 -0.01 0.06 -0.04 3.20 3.19 2p5xA1 HIS 190 HD2 -0.03 0.00 -0.45 -0.04 6.97 6.44 2p5xA1 HIS 190 HE1 -0.01 0.00 -0.04 -0.04 7.75 7.66 2p5xA1 GLY 191 H 0.03 0.29 0.12 -0.55 8.43 8.32 2p5xA1 GLY 191 HA2 0.03 0.06 0.31 -0.51 4.01 3.89 2p5xA1 GLY 191 HA3 0.02 0.17 0.92 -0.51 4.01 4.61 2p5xA1 ASP 192 H -0.00 0.23 0.14 -0.55 8.40 8.22 2p5xA1 ASP 192 HA -0.02 0.09 0.54 -0.75 4.63 4.49 2p5xA1 ASP 192 HB2 -0.03 0.10 0.12 -0.04 2.71 2.86 2p5xA1 ASP 192 HB3 -0.03 0.05 0.12 -0.04 2.70 2.80 2p5xA1 PHE 193 H 0.03 0.23 0.22 -0.55 8.34 8.26 2p5xA1 PHE 193 HA 0.01 0.16 0.48 -0.75 4.62 4.52 2p5xA1 PHE 193 HB2 0.01 0.03 0.03 -0.04 3.15 3.19 2p5xA1 PHE 193 HB3 -0.01 0.10 0.06 -0.04 3.06 3.17 2p5xA1 PHE 193 HD2 0.01 0.01 -0.09 -0.04 7.28 7.16 2p5xA1 PHE 193 HE2 0.01 0.04 -0.02 -0.04 7.38 7.38 2p5xA1 PHE 193 HZ 0.02 0.06 -0.01 -0.04 7.32 7.35 2p5xA1 LEU 194 H -0.74 0.08 -0.05 -0.55 8.37 7.11 2p5xA1 LEU 194 HA -0.13 0.13 0.44 -0.75 4.35 4.04 2p5xA1 LEU 194 HB2 -0.29 -0.16 0.13 -0.04 1.64 1.28 2p5xA1 LEU 194 HB3 -0.10 0.22 0.10 -0.04 1.64 1.82 2p5xA1 LEU 194 HG -1.05 -0.05 0.06 -0.04 1.64 0.56 2p5xA1 LEU 194 HD13 -0.10 0.02 0.03 -0.04 0.93 0.84 2p5xA1 LEU 194 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.86 2p5xA1 ASN 195 H -0.10 0.03 -0.46 -0.55 8.53 7.45 2p5xA1 ASN 195 HA -0.05 -0.01 0.05 -0.75 4.76 3.99 2p5xA1 ASN 195 HB2 -0.04 -0.14 -0.07 -0.04 2.88 2.59 2p5xA1 ASN 195 HB3 -0.02 0.27 -0.14 -0.04 2.79 2.86 2p5xA1 ASN 195 HD21 -0.01 0.27 -0.31 -0.04 7.03 6.94 2p5xA1 ASN 195 HD22 -0.02 0.00 -0.37 -0.04 7.74 7.31 2p5xA1 VAL 196 H 0.03 0.26 -0.47 -0.55 8.24 7.52 2p5xA1 VAL 196 HA 0.04 0.12 0.42 -0.75 4.13 3.96 2p5xA1 VAL 196 HB 0.12 0.07 0.04 -0.04 2.12 2.31 2p5xA1 VAL 196 HG13 0.14 -0.00 -0.17 -0.04 0.97 0.89 2p5xA1 VAL 196 HG23 0.08 0.02 -0.11 -0.04 0.95 0.90 2p5xA1 VAL 197 H 0.07 0.29 -0.09 -0.55 8.24 7.97 2p5xA1 VAL 197 HA 0.04 0.00 0.46 -0.75 4.13 3.88 2p5xA1 VAL 197 HB 0.06 0.07 0.09 -0.04 2.12 2.30 2p5xA1 VAL 197 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.89 2p5xA1 VAL 197 HG23 0.17 0.02 -0.00 -0.04 0.95 1.09 2p5xA1 GLY 198 H 0.03 0.22 -0.41 -0.55 8.43 7.72 2p5xA1 GLY 198 HA2 0.03 0.08 0.06 -0.51 4.01 3.66 2p5xA1 GLY 198 HA3 0.04 0.05 0.67 -0.51 4.01 4.26 2p5xA1 PHE 199 H 0.07 0.42 0.02 -0.55 8.34 8.30 2p5xA1 PHE 199 HA -0.06 0.23 0.71 -0.75 4.62 4.74 2p5xA1 PHE 199 HB2 -0.11 0.02 -0.38 -0.04 3.15 2.63 2p5xA1 PHE 199 HB3 -0.10 -0.05 -0.08 -0.04 3.06 2.78 2p5xA1 PHE 199 HD2 -0.14 -0.03 -0.25 -0.04 7.28 6.82 2p5xA1 PHE 199 HE2 -0.42 0.02 -0.19 -0.04 7.38 6.76 2p5xA1 PHE 199 HZ -0.82 0.02 -0.15 -0.04 7.32 6.34 2p5xA1 PRO 200 HA -0.08 -0.07 0.43 -0.51 4.44 4.21 2p5xA1 PRO 200 HB2 0.06 -0.08 0.10 -0.04 2.28 2.33 2p5xA1 PRO 200 HB3 -0.05 0.02 0.06 -0.04 2.02 2.01 2p5xA1 PRO 200 HG2 -0.18 0.02 0.01 -0.04 2.03 1.83 2p5xA1 PRO 200 HG3 -0.18 0.14 -0.01 -0.04 2.03 1.94 2p5xA1 PRO 200 HD2 -1.04 0.19 0.02 -0.04 3.68 2.81 2p5xA1 PRO 200 HD3 -0.28 0.19 0.01 -0.04 3.65 3.53 2p5xA1 LEU 201 H 0.02 0.29 0.16 -0.55 8.37 8.30 2p5xA1 LEU 201 HA 0.32 0.13 0.12 -0.75 4.35 4.16 2p5xA1 LEU 201 HB2 0.17 0.10 -0.01 -0.04 1.64 1.86 2p5xA1 LEU 201 HB3 0.05 -0.10 0.09 -0.04 1.64 1.64 2p5xA1 LEU 201 HG 0.14 -0.03 -0.31 -0.04 1.64 1.40 2p5xA1 LEU 201 HD13 0.22 0.02 -0.08 -0.04 0.93 1.06 2p5xA1 LEU 201 HD23 0.06 0.03 -0.05 -0.04 0.89 0.89 2p5xA1 ASN 202 H 0.02 0.03 -0.05 -0.55 8.53 7.99 2p5xA1 ASN 202 HA 0.04 0.17 0.45 -0.75 4.76 4.66 2p5xA1 ASN 202 HB2 -0.02 -0.09 0.06 -0.04 2.88 2.79 2p5xA1 ASN 202 HB3 -0.03 0.08 -0.01 -0.04 2.79 2.79 2p5xA1 ASN 202 HD21 -0.02 0.07 0.02 -0.04 7.03 7.05 2p5xA1 ASN 202 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.66 2p5xA1 HIS 203 H 0.09 0.01 -0.32 -0.55 8.41 7.65 2p5xA1 HIS 203 HA -0.17 0.09 0.41 -0.75 4.63 4.20 2p5xA1 HIS 203 HB2 -0.05 -0.09 0.06 -0.04 3.26 3.14 2p5xA1 HIS 203 HB3 0.08 0.10 0.01 -0.04 3.20 3.35 2p5xA1 HIS 203 HD2 -0.68 -0.06 -0.05 -0.04 6.97 6.13 2p5xA1 HIS 203 HE1 -0.20 0.02 0.14 -0.04 7.75 7.67 2p5xA1 PHE 204 H 0.22 0.52 -0.11 -0.55 8.34 8.40 2p5xA1 PHE 204 HA -0.20 0.00 0.37 -0.75 4.62 4.04 2p5xA1 PHE 204 HB2 0.21 0.00 -0.03 -0.04 3.15 3.29 2p5xA1 PHE 204 HB3 0.21 0.15 0.07 -0.04 3.06 3.45 2p5xA1 PHE 204 HD2 0.33 0.01 -0.12 -0.04 7.28 7.46 2p5xA1 PHE 204 HE2 0.14 0.03 -0.12 -0.04 7.38 7.39 2p5xA1 PHE 204 HZ 0.07 0.04 -0.12 -0.04 7.32 7.27 2p5xA1 CYS 205 H 0.15 0.51 -0.17 -0.55 8.50 8.44 2p5xA1 CYS 205 HA -0.17 0.05 0.47 -0.75 4.58 4.18 2p5xA1 CYS 205 HB2 0.03 0.05 0.15 -0.04 2.97 3.16 2p5xA1 CYS 205 HB3 -0.00 -0.01 0.00 -0.04 2.97 2.92 2p5xA1 LYS 206 H -0.08 0.49 -0.12 -0.55 8.42 8.16 2p5xA1 LYS 206 HA -0.08 0.03 0.60 -0.75 4.32 4.11 2p5xA1 LYS 206 HB2 -0.16 0.11 0.21 -0.04 1.87 1.99 2p5xA1 LYS 206 HB3 -0.14 -0.05 0.04 -0.04 1.79 1.60 2p5xA1 LYS 206 HG2 -0.08 -0.02 0.04 -0.04 1.46 1.36 2p5xA1 LYS 206 HG3 -0.09 0.17 0.07 -0.04 1.46 1.57 2p5xA1 LYS 206 HD2 -0.15 0.00 0.01 -0.04 1.69 1.51 2p5xA1 LYS 206 HD3 -0.10 -0.01 -0.00 -0.04 1.68 1.53 2p5xA1 LYS 206 HE2 -0.15 0.01 -0.14 -0.04 2.99 2.66 2p5xA1 LYS 206 HE3 -0.29 -0.02 -0.02 -0.04 2.99 2.62 2p5xA1 GLN 207 H -0.26 0.55 -0.11 -0.55 8.47 8.11 2p5xA1 GLN 207 HA -0.13 0.00 0.47 -0.75 4.36 3.95 2p5xA1 GLN 207 HB2 -0.74 0.00 0.04 -0.04 2.15 1.42 2p5xA1 GLN 207 HB3 -0.30 0.12 0.08 -0.04 2.02 1.87 2p5xA1 GLN 207 HG2 0.10 -0.02 -0.14 -0.04 2.40 2.31 2p5xA1 GLN 207 HG3 -0.02 -0.01 -0.09 -0.04 2.39 2.23 2p5xA1 GLN 207 HE21 0.10 0.06 -0.08 -0.04 6.97 7.01 2p5xA1 GLN 207 HE22 0.14 -0.05 -0.15 -0.04 7.69 7.58 2p5xA1 LEU 208 H -0.28 0.63 -0.05 -0.55 8.37 8.12 2p5xA1 LEU 208 HA 0.06 0.01 0.45 -0.75 4.35 4.12 2p5xA1 LEU 208 HB2 -0.18 0.11 0.11 -0.04 1.64 1.63 2p5xA1 LEU 208 HB3 -0.07 0.00 -0.01 -0.04 1.64 1.52 2p5xA1 LEU 208 HG -0.89 0.14 -0.00 -0.04 1.64 0.85 2p5xA1 LEU 208 HD13 -0.36 -0.01 -0.08 -0.04 0.93 0.44 2p5xA1 LEU 208 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 2p5xA1 VAL 209 H -0.02 0.41 -0.30 -0.55 8.24 7.78 2p5xA1 VAL 209 HA 0.28 0.04 0.44 -0.75 4.13 4.14 2p5xA1 VAL 209 HB -0.00 0.12 0.18 -0.04 2.12 2.37 2p5xA1 VAL 209 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.86 2p5xA1 VAL 209 HG23 -0.01 0.06 0.04 -0.04 0.95 1.01 2p5xA1 LYS 210 H 0.00 0.50 -0.09 -0.55 8.42 8.27 2p5xA1 LYS 210 HA 0.02 -0.00 0.42 -0.75 4.32 4.01 2p5xA1 LYS 210 HB2 -0.03 0.18 0.21 -0.04 1.87 2.19 2p5xA1 LYS 210 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.69 2p5xA1 LYS 210 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 2p5xA1 LYS 210 HG3 -0.04 0.12 0.07 -0.04 1.46 1.57 2p5xA1 LYS 210 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 2p5xA1 LYS 210 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.58 2p5xA1 LYS 210 HE2 -0.07 -0.03 -0.08 -0.04 2.99 2.77 2p5xA1 LYS 210 HE3 -0.07 0.01 -0.09 -0.04 2.99 2.81 2p5xA1 LEU 211 H 0.02 0.40 -0.28 -0.55 8.37 7.96 2p5xA1 LEU 211 HA -0.13 0.05 0.36 -0.75 4.35 3.87 2p5xA1 LEU 211 HB2 -0.00 0.06 0.08 -0.04 1.64 1.74 2p5xA1 LEU 211 HB3 -0.32 -0.03 0.02 -0.04 1.64 1.27 2p5xA1 LEU 211 HG -0.01 0.14 0.02 -0.04 1.64 1.75 2p5xA1 LEU 211 HD13 0.12 -0.03 -0.11 -0.04 0.93 0.87 2p5xA1 LEU 211 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.74 2p5xA1 TYR 212 H 0.10 0.38 -0.19 -0.55 8.29 8.03 2p5xA1 TYR 212 HA -0.27 0.16 0.81 -0.75 4.56 4.51 2p5xA1 TYR 212 HB2 -0.19 0.13 0.08 -0.04 3.06 3.04 2p5xA1 TYR 212 HB3 -0.64 -0.06 0.08 -0.04 2.98 2.31 2p5xA1 TYR 212 HD2 -0.12 0.09 0.04 -0.04 7.15 7.11 2p5xA1 TYR 212 HE2 0.06 -0.05 -0.04 -0.04 6.85 6.78 2p5xA1 TYR 213 H 0.05 0.32 -0.29 -0.55 8.29 7.82 2p5xA1 TYR 213 HA 0.01 0.10 0.50 -0.75 4.56 4.42 2p5xA1 TYR 213 HB2 0.01 0.11 0.06 -0.04 3.06 3.20 2p5xA1 TYR 213 HB3 0.00 -0.08 0.05 -0.04 2.98 2.91 2p5xA1 TYR 213 HD2 0.03 -0.01 -0.00 -0.04 7.15 7.13 2p5xA1 TYR 213 HE2 0.00 -0.03 -0.04 -0.04 6.85 6.74