============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 10 0.840 55.752 -3.821 81.907 -99.200 -91.000 HIS 13 0.900 47.230 -11.239 82.616 -99.200 -91.000 PHE 22 1.000 53.046 -15.138 79.357 -99.200 -91.000 TYR 26 0.840 58.519 -0.543 76.329 -99.200 -91.000 PHE 30 1.000 67.169 -0.352 72.536 -99.200 -91.000 HIS 31 0.900 69.972 4.648 66.425 -99.200 -91.000 HIS 51 0.900 64.011 -11.481 70.294 -99.200 -91.000 PHE 56 1.000 62.240 2.957 62.946 -99.200 -91.000 TRP 60 1.040 64.769 9.193 63.175 -99.200 -91.000 TRP6 60 1.020 63.653 8.292 61.297 -99.200 -91.000 PHE 62 1.000 66.812 0.709 66.338 -99.200 -91.000 TYR 63 0.840 58.824 0.459 69.887 -99.200 -91.000 TYR 66 0.840 64.818 -8.691 74.737 -99.200 -91.000 TYR 67 0.840 57.297 -12.281 74.881 -99.200 -91.000 PHE 70 1.000 56.371 -13.559 86.761 -99.200 -91.000 TYR 78 0.840 60.347 -14.045 89.357 -99.200 -91.000 HIS 84 0.900 72.656 0.695 73.697 -99.200 -91.000 TRP 95 1.040 57.907 -7.764 89.014 -99.200 -91.000 TRP6 95 1.020 56.963 -9.270 90.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nx5B1 ILE 1 HA -0.06 -0.04 0.11 -0.75 4.18 3.44 2nx5B1 ILE 1 HB 0.02 -0.03 0.07 -0.04 1.89 1.91 2nx5B1 ILE 1 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.43 2nx5B1 ILE 1 HG13 0.04 0.05 -0.26 -0.04 1.21 1.00 2nx5B1 ILE 1 HG23 -0.03 -0.01 0.02 -0.04 0.93 0.87 2nx5B1 ILE 1 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.81 2nx5B1 GLN 2 H 0.05 0.28 0.07 -0.55 8.47 8.33 2nx5B1 GLN 2 HA 0.18 0.29 0.89 -0.75 4.36 4.96 2nx5B1 GLN 2 HB2 0.08 -0.03 -0.17 -0.04 2.15 1.99 2nx5B1 GLN 2 HB3 0.08 -0.05 0.08 -0.04 2.02 2.08 2nx5B1 GLN 2 HG2 0.12 -0.07 -0.11 -0.04 2.40 2.30 2nx5B1 GLN 2 HG3 0.18 0.18 0.16 -0.04 2.39 2.87 2nx5B1 GLN 2 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.88 2nx5B1 GLN 2 HE22 0.09 0.10 0.04 -0.04 7.69 7.88 2nx5B1 ARG 3 H 0.23 0.53 0.32 -0.55 8.46 8.99 2nx5B1 ARG 3 HA 0.09 0.12 0.93 -0.75 4.34 4.73 2nx5B1 ARG 3 HB2 0.14 -0.09 0.01 -0.04 1.90 1.92 2nx5B1 ARG 3 HB3 0.09 0.28 0.07 -0.04 1.80 2.20 2nx5B1 ARG 3 HG2 0.06 -0.01 0.05 -0.04 1.67 1.72 2nx5B1 ARG 3 HG3 0.06 0.01 -0.40 -0.04 1.67 1.30 2nx5B1 ARG 3 HD2 0.05 0.05 -0.05 -0.04 3.22 3.23 2nx5B1 ARG 3 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.13 2nx5B1 THR 4 H 0.07 0.14 0.14 -0.55 8.28 8.08 2nx5B1 THR 4 HA 0.05 0.10 0.52 -0.75 4.39 4.31 2nx5B1 THR 4 HB 0.07 -0.00 -0.00 -0.04 4.32 4.34 2nx5B1 THR 4 HG23 0.04 -0.01 0.01 -0.04 1.22 1.23 2nx5B1 PRO 5 HA 0.18 0.19 0.32 -0.51 4.44 4.62 2nx5B1 PRO 5 HB2 -0.12 0.03 -0.12 -0.04 2.28 2.03 2nx5B1 PRO 5 HB3 -0.35 0.01 -0.03 -0.04 2.02 1.61 2nx5B1 PRO 5 HG2 -0.08 0.01 0.02 -0.04 2.03 1.93 2nx5B1 PRO 5 HG3 -0.28 -0.02 -0.04 -0.04 2.03 1.65 2nx5B1 PRO 5 HD2 -0.02 0.01 0.14 -0.04 3.68 3.77 2nx5B1 PRO 5 HD3 -0.44 0.19 0.19 -0.04 3.65 3.54 2nx5B1 LYS 6 H 0.08 0.70 0.41 -0.55 8.42 9.05 2nx5B1 LYS 6 HA 0.04 0.08 0.73 -0.75 4.32 4.41 2nx5B1 LYS 6 HB2 0.02 -0.08 0.06 -0.04 1.87 1.83 2nx5B1 LYS 6 HB3 0.04 -0.01 0.04 -0.04 1.79 1.82 2nx5B1 LYS 6 HG2 0.04 0.03 0.02 -0.04 1.46 1.51 2nx5B1 LYS 6 HG3 0.05 0.08 0.05 -0.04 1.46 1.59 2nx5B1 LYS 6 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.67 2nx5B1 LYS 6 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 2nx5B1 LYS 6 HE2 0.04 -0.02 -0.08 -0.04 2.99 2.89 2nx5B1 LYS 6 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.92 2nx5B1 ILE 7 H 0.05 0.20 0.18 -0.55 8.25 8.12 2nx5B1 ILE 7 HA 0.06 0.30 0.94 -0.75 4.18 4.72 2nx5B1 ILE 7 HB 0.05 -0.03 0.00 -0.04 1.89 1.86 2nx5B1 ILE 7 HG12 -0.02 -0.02 -0.26 -0.04 1.49 1.15 2nx5B1 ILE 7 HG13 0.01 0.02 -0.71 -0.04 1.21 0.48 2nx5B1 ILE 7 HG23 0.06 -0.02 -0.23 -0.04 0.93 0.70 2nx5B1 ILE 7 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 2nx5B1 GLN 8 H 0.20 0.40 0.17 -0.55 8.47 8.69 2nx5B1 GLN 8 HA 0.18 0.12 0.69 -0.75 4.36 4.60 2nx5B1 GLN 8 HB2 0.38 -0.01 0.08 -0.04 2.15 2.56 2nx5B1 GLN 8 HB3 0.25 0.04 -0.05 -0.04 2.02 2.22 2nx5B1 GLN 8 HG2 0.11 0.09 0.10 -0.04 2.40 2.65 2nx5B1 GLN 8 HG3 0.15 -0.02 -0.27 -0.04 2.39 2.20 2nx5B1 GLN 8 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.87 2nx5B1 GLN 8 HE22 0.13 -0.01 -0.09 -0.04 7.69 7.68 2nx5B1 VAL 9 H 0.24 0.21 0.14 -0.55 8.24 8.28 2nx5B1 VAL 9 HA 0.18 0.44 1.13 -0.75 4.13 5.12 2nx5B1 VAL 9 HB 0.30 0.00 -0.05 -0.04 2.12 2.33 2nx5B1 VAL 9 HG13 0.15 -0.00 -0.16 -0.04 0.97 0.91 2nx5B1 VAL 9 HG23 0.13 0.00 -0.19 -0.04 0.95 0.85 2nx5B1 TYR 10 H -0.03 0.58 0.34 -0.55 8.29 8.63 2nx5B1 TYR 10 HA 0.52 0.07 0.49 -0.75 4.56 4.89 2nx5B1 TYR 10 HB2 0.17 0.07 0.08 -0.04 3.06 3.34 2nx5B1 TYR 10 HB3 0.16 0.14 -0.07 -0.04 2.98 3.17 2nx5B1 TYR 10 HD2 0.10 0.06 -0.53 -0.04 7.15 6.74 2nx5B1 TYR 10 HE2 0.07 -0.01 -0.16 -0.04 6.85 6.71 2nx5B1 SER 11 H 0.52 0.19 0.13 -0.55 8.46 8.75 2nx5B1 SER 11 HA 0.05 0.30 1.03 -0.75 4.49 5.12 2nx5B1 SER 11 HB2 0.30 -0.04 0.10 -0.04 3.95 4.27 2nx5B1 SER 11 HB3 0.42 -0.10 0.03 -0.04 3.93 4.23 2nx5B1 ARG 12 H 0.14 0.27 0.29 -0.55 8.46 8.61 2nx5B1 ARG 12 HA -0.02 0.07 0.42 -0.75 4.34 4.05 2nx5B1 ARG 12 HB2 -0.02 0.01 0.11 -0.04 1.90 1.96 2nx5B1 ARG 12 HB3 0.04 -0.14 0.19 -0.04 1.80 1.85 2nx5B1 ARG 12 HG2 -0.91 0.03 -0.21 -0.04 1.67 0.53 2nx5B1 ARG 12 HG3 -0.26 0.01 -0.01 -0.04 1.67 1.37 2nx5B1 ARG 12 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 2nx5B1 ARG 12 HD3 -0.19 0.01 -0.05 -0.04 3.22 2.94 2nx5B1 HIS 13 H 0.17 -0.00 0.04 -0.55 8.41 8.07 2nx5B1 HIS 13 HA 0.09 0.21 0.79 -0.75 4.63 4.97 2nx5B1 HIS 13 HB2 0.08 0.03 -0.01 -0.04 3.26 3.33 2nx5B1 HIS 13 HB3 0.06 0.04 0.09 -0.04 3.20 3.35 2nx5B1 HIS 13 HD2 0.04 0.03 -0.02 -0.04 6.97 6.98 2nx5B1 HIS 13 HE1 0.08 -0.01 -0.04 -0.04 7.75 7.74 2nx5B1 PRO 14 HA 0.16 0.05 0.45 -0.51 4.44 4.58 2nx5B1 PRO 14 HB2 0.09 -0.00 -0.04 -0.04 2.28 2.28 2nx5B1 PRO 14 HB3 0.08 0.05 0.05 -0.04 2.02 2.16 2nx5B1 PRO 14 HG2 0.08 0.02 0.06 -0.04 2.03 2.15 2nx5B1 PRO 14 HG3 0.08 0.07 0.07 -0.04 2.03 2.21 2nx5B1 PRO 14 HD2 0.16 0.07 0.18 -0.04 3.68 4.05 2nx5B1 PRO 14 HD3 0.13 0.18 0.15 -0.04 3.65 4.06 2nx5B1 ALA 15 H 0.19 0.14 0.17 -0.55 8.40 8.36 2nx5B1 ALA 15 HA 0.18 0.07 0.44 -0.75 4.34 4.28 2nx5B1 ALA 15 HB3 0.43 -0.01 0.09 -0.04 1.41 1.88 2nx5B1 GLU 16 H 0.05 0.28 0.12 -0.55 8.60 8.50 2nx5B1 GLU 16 HA 0.05 0.10 0.79 -0.75 4.29 4.47 2nx5B1 GLU 16 HB2 0.01 0.00 0.11 -0.04 2.09 2.18 2nx5B1 GLU 16 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 2nx5B1 GLU 16 HG2 0.04 0.04 -0.11 -0.04 2.34 2.27 2nx5B1 GLU 16 HG3 0.05 0.08 -0.42 -0.04 2.34 2.01 2nx5B1 ASN 17 H 0.04 0.11 0.00 -0.55 8.53 8.14 2nx5B1 ASN 17 HA 0.00 0.22 0.32 -0.75 4.76 4.55 2nx5B1 ASN 17 HB2 0.03 -0.01 0.11 -0.04 2.88 2.96 2nx5B1 ASN 17 HB3 0.02 0.00 0.04 -0.04 2.79 2.81 2nx5B1 ASN 17 HD21 0.07 0.03 -0.10 -0.04 7.03 6.98 2nx5B1 ASN 17 HD22 0.04 0.03 -0.00 -0.04 7.74 7.77 2nx5B1 GLY 18 H -0.05 0.33 0.13 -0.55 8.43 8.30 2nx5B1 GLY 18 HA2 -0.03 -0.04 0.37 -0.51 4.01 3.80 2nx5B1 GLY 18 HA3 -0.02 0.14 0.78 -0.51 4.01 4.40 2nx5B1 LYS 19 H -0.05 0.47 -0.18 -0.55 8.42 8.11 2nx5B1 LYS 19 HA -0.06 0.01 0.59 -0.75 4.32 4.12 2nx5B1 LYS 19 HB2 -0.03 -0.03 0.06 -0.04 1.87 1.83 2nx5B1 LYS 19 HB3 -0.05 0.07 0.11 -0.04 1.79 1.88 2nx5B1 LYS 19 HG2 -0.06 0.02 0.07 -0.04 1.46 1.44 2nx5B1 LYS 19 HG3 -0.05 -0.06 0.04 -0.04 1.46 1.35 2nx5B1 LYS 19 HD2 -0.04 0.06 -0.16 -0.04 1.69 1.50 2nx5B1 LYS 19 HD3 -0.09 -0.04 -0.01 -0.04 1.68 1.50 2nx5B1 LYS 19 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.86 2nx5B1 LYS 19 HE3 -0.02 0.01 0.02 -0.04 2.99 2.97 2nx5B1 SER 20 H -0.07 0.08 0.22 -0.55 8.46 8.13 2nx5B1 SER 20 HA -0.19 0.16 0.67 -0.75 4.49 4.37 2nx5B1 SER 20 HB2 -0.13 0.02 0.11 -0.04 3.95 3.90 2nx5B1 SER 20 HB3 -0.08 -0.02 0.15 -0.04 3.93 3.94 2nx5B1 ASN 21 H -0.26 0.79 0.46 -0.55 8.53 8.97 2nx5B1 ASN 21 HA 0.15 0.15 0.80 -0.75 4.76 5.10 2nx5B1 ASN 21 HB2 -0.08 0.13 -0.18 -0.04 2.88 2.70 2nx5B1 ASN 21 HB3 -0.18 -0.03 -0.01 -0.04 2.79 2.53 2nx5B1 ASN 21 HD21 0.40 -0.40 0.14 -0.04 7.03 7.13 2nx5B1 ASN 21 HD22 0.23 0.16 0.01 -0.04 7.74 8.09 2nx5B1 PHE 22 H 0.37 0.10 0.23 -0.55 8.34 8.49 2nx5B1 PHE 22 HA 0.14 0.25 0.92 -0.75 4.62 5.17 2nx5B1 PHE 22 HB2 0.01 -0.09 0.09 -0.04 3.15 3.12 2nx5B1 PHE 22 HB3 -0.02 0.07 -0.10 -0.04 3.06 2.98 2nx5B1 PHE 22 HD2 0.11 -0.05 -0.26 -0.04 7.28 7.04 2nx5B1 PHE 22 HE2 0.09 0.00 -0.07 -0.04 7.38 7.36 2nx5B1 PHE 22 HZ 0.05 0.00 -0.03 -0.04 7.32 7.30 2nx5B1 LEU 23 H -0.31 0.75 0.28 -0.55 8.37 8.54 2nx5B1 LEU 23 HA -0.69 0.14 0.82 -0.75 4.35 3.87 2nx5B1 LEU 23 HB2 -2.37 -0.06 -0.01 -0.04 1.64 -0.84 2nx5B1 LEU 23 HB3 -0.70 0.02 0.11 -0.04 1.64 1.04 2nx5B1 LEU 23 HG -0.44 0.04 -0.28 -0.04 1.64 0.92 2nx5B1 LEU 23 HD13 -1.03 0.00 -0.11 -0.04 0.93 -0.25 2nx5B1 LEU 23 HD23 -0.50 -0.01 -0.11 -0.04 0.89 0.23 2nx5B1 ASN 24 H -0.35 0.69 0.37 -0.55 8.53 8.69 2nx5B1 ASN 24 HA -0.07 0.30 1.12 -0.75 4.76 5.35 2nx5B1 ASN 24 HB2 -0.95 0.08 -0.01 -0.04 2.88 1.96 2nx5B1 ASN 24 HB3 -0.41 -0.02 -0.09 -0.04 2.79 2.22 2nx5B1 ASN 24 HD21 -0.13 -0.06 -0.18 -0.04 7.03 6.62 2nx5B1 ASN 24 HD22 -0.27 0.07 -0.29 -0.04 7.74 7.20 2nx5B1 CYS 25 H 0.06 0.72 0.29 -0.55 8.50 9.03 2nx5B1 CYS 25 HA 0.09 0.33 0.95 -0.75 4.58 5.20 2nx5B1 CYS 25 HB2 0.01 -0.03 -0.06 -0.04 2.97 2.85 2nx5B1 CYS 25 HB3 0.07 -0.04 0.12 -0.04 2.97 3.08 2nx5B1 TYR 26 H 0.37 0.77 0.23 -0.55 8.29 9.11 2nx5B1 TYR 26 HA 0.23 0.21 0.89 -0.75 4.56 5.13 2nx5B1 TYR 26 HB2 0.38 -0.02 -0.02 -0.04 3.06 3.37 2nx5B1 TYR 26 HB3 0.32 -0.04 0.16 -0.04 2.98 3.38 2nx5B1 TYR 26 HD2 0.15 0.02 -0.11 -0.04 7.15 7.18 2nx5B1 TYR 26 HE2 0.05 -0.03 -0.17 -0.04 6.85 6.66 2nx5B1 VAL 27 H 0.19 0.50 0.33 -0.55 8.24 8.71 2nx5B1 VAL 27 HA -0.00 0.46 1.06 -0.75 4.13 4.89 2nx5B1 VAL 27 HB -0.00 0.01 -0.06 -0.04 2.12 2.03 2nx5B1 VAL 27 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.69 2nx5B1 VAL 27 HG23 0.24 -0.02 0.06 -0.04 0.95 1.19 2nx5B1 SER 28 H 0.02 0.58 0.32 -0.55 8.46 8.84 2nx5B1 SER 28 HA 0.09 0.29 1.00 -0.75 4.49 5.12 2nx5B1 SER 28 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.93 2nx5B1 SER 28 HB3 -0.66 -0.01 -0.27 -0.04 3.93 2.95 2nx5B1 GLY 29 H 0.00 0.30 0.07 -0.55 8.43 8.26 2nx5B1 GLY 29 HA2 0.03 -0.05 0.25 -0.51 4.01 3.73 2nx5B1 GLY 29 HA3 0.06 0.08 0.36 -0.51 4.01 3.99 2nx5B1 PHE 30 H -0.20 0.18 -0.34 -0.55 8.34 7.43 2nx5B1 PHE 30 HA -0.01 0.25 0.45 -0.75 4.62 4.56 2nx5B1 PHE 30 HB2 -0.58 0.09 -0.04 -0.04 3.15 2.58 2nx5B1 PHE 30 HB3 -0.25 -0.08 -0.15 -0.04 3.06 2.53 2nx5B1 PHE 30 HD2 0.03 0.16 -0.29 -0.04 7.28 7.13 2nx5B1 PHE 30 HE2 0.03 0.18 -0.25 -0.04 7.38 7.29 2nx5B1 PHE 30 HZ 0.10 -0.04 -0.22 -0.04 7.32 7.12 2nx5B1 HIS 31 H 0.30 0.45 0.28 -0.55 8.41 8.90 2nx5B1 HIS 31 HA 0.41 0.03 0.50 -0.75 4.63 4.82 2nx5B1 HIS 31 HB2 0.06 -0.02 -0.21 -0.04 3.26 3.05 2nx5B1 HIS 31 HB3 0.12 0.04 -0.07 -0.04 3.20 3.24 2nx5B1 HIS 31 HD2 -0.37 0.27 0.11 -0.04 6.97 6.93 2nx5B1 HIS 31 HE1 0.02 -0.05 0.03 -0.04 7.75 7.70 2nx5B1 PRO 32 HA -0.31 0.10 0.33 -0.51 4.44 4.05 2nx5B1 PRO 32 HB2 0.02 -0.10 0.11 -0.04 2.28 2.26 2nx5B1 PRO 32 HB3 0.04 0.06 0.16 -0.04 2.02 2.24 2nx5B1 PRO 32 HG2 0.03 -0.00 0.10 -0.04 2.03 2.11 2nx5B1 PRO 32 HG3 0.13 0.13 0.10 -0.04 2.03 2.35 2nx5B1 PRO 32 HD2 0.07 -0.00 0.13 -0.04 3.68 3.84 2nx5B1 PRO 32 HD3 0.19 0.23 0.72 -0.04 3.65 4.76 2nx5B1 SER 33 H -0.12 0.09 0.12 -0.55 8.46 8.00 2nx5B1 SER 33 HA -0.44 0.12 0.19 -0.75 4.49 3.60 2nx5B1 SER 33 HB2 -0.55 0.02 0.02 -0.04 3.95 3.39 2nx5B1 SER 33 HB3 -0.72 0.01 0.11 -0.04 3.93 3.29 2nx5B1 ASP 34 H -0.05 -0.00 0.01 -0.55 8.40 7.81 2nx5B1 ASP 34 HA -0.03 -0.00 0.35 -0.75 4.63 4.20 2nx5B1 ASP 34 HB2 -0.06 -0.03 0.09 -0.04 2.71 2.67 2nx5B1 ASP 34 HB3 -0.05 0.05 -0.04 -0.04 2.70 2.62 2nx5B1 ILE 35 H -0.02 0.19 0.28 -0.55 8.25 8.15 2nx5B1 ILE 35 HA -0.05 0.17 0.80 -0.75 4.18 4.35 2nx5B1 ILE 35 HB -0.40 0.17 -0.13 -0.04 1.89 1.48 2nx5B1 ILE 35 HG12 -0.32 -0.07 -0.20 -0.04 1.49 0.86 2nx5B1 ILE 35 HG13 -0.23 0.06 0.01 -0.04 1.21 1.01 2nx5B1 ILE 35 HG23 -0.05 -0.03 -0.08 -0.04 0.93 0.73 2nx5B1 ILE 35 HD13 -1.10 -0.00 -0.13 -0.04 0.88 -0.39 2nx5B1 GLU 36 H -0.12 0.62 0.24 -0.55 8.60 8.79 2nx5B1 GLU 36 HA -0.14 0.17 1.01 -0.75 4.29 4.58 2nx5B1 GLU 36 HB2 -0.08 -0.00 -0.04 -0.04 2.09 1.93 2nx5B1 GLU 36 HB3 -0.09 -0.05 0.19 -0.04 1.99 2.00 2nx5B1 GLU 36 HG2 -0.09 -0.02 -0.13 -0.04 2.34 2.07 2nx5B1 GLU 36 HG3 -0.09 0.04 0.03 -0.04 2.34 2.28 2nx5B1 VAL 37 H -0.38 0.24 0.06 -0.55 8.24 7.62 2nx5B1 VAL 37 HA -0.29 0.28 1.01 -0.75 4.13 4.38 2nx5B1 VAL 37 HB -1.87 -0.00 0.06 -0.04 2.12 0.27 2nx5B1 VAL 37 HG13 -0.39 -0.00 -0.19 -0.04 0.97 0.34 2nx5B1 VAL 37 HG23 -0.38 -0.01 -0.19 -0.04 0.95 0.33 2nx5B1 ASP 38 H -0.16 0.72 0.32 -0.55 8.40 8.73 2nx5B1 ASP 38 HA -0.10 0.15 0.86 -0.75 4.63 4.78 2nx5B1 ASP 38 HB2 -0.07 -0.00 0.01 -0.04 2.71 2.60 2nx5B1 ASP 38 HB3 -0.05 -0.00 -0.02 -0.04 2.70 2.59 2nx5B1 LEU 39 H -0.04 0.23 0.16 -0.55 8.37 8.17 2nx5B1 LEU 39 HA -0.03 0.19 0.99 -0.75 4.35 4.74 2nx5B1 LEU 39 HB2 -0.03 0.01 0.07 -0.04 1.64 1.65 2nx5B1 LEU 39 HB3 -0.04 0.04 -0.03 -0.04 1.64 1.56 2nx5B1 LEU 39 HG -0.04 -0.08 -0.26 -0.04 1.64 1.22 2nx5B1 LEU 39 HD13 -0.02 0.02 -0.26 -0.04 0.93 0.63 2nx5B1 LEU 39 HD23 -0.07 0.01 -0.16 -0.04 0.89 0.63 2nx5B1 LEU 40 H 0.02 0.81 0.29 -0.55 8.37 8.94 2nx5B1 LEU 40 HA 0.00 0.36 0.92 -0.75 4.35 4.88 2nx5B1 LEU 40 HB2 0.02 -0.06 -0.10 -0.04 1.64 1.45 2nx5B1 LEU 40 HB3 -0.00 -0.17 -0.24 -0.04 1.64 1.19 2nx5B1 LEU 40 HG -0.01 0.01 -0.42 -0.04 1.64 1.18 2nx5B1 LEU 40 HD13 -0.00 0.01 -0.26 -0.04 0.93 0.63 2nx5B1 LEU 40 HD23 -0.01 0.03 -0.60 -0.04 0.89 0.27 2nx5B1 LYS 41 H -0.02 0.67 0.28 -0.55 8.42 8.80 2nx5B1 LYS 41 HA -0.28 0.28 0.99 -0.75 4.32 4.55 2nx5B1 LYS 41 HB2 0.06 0.01 0.01 -0.04 1.87 1.91 2nx5B1 LYS 41 HB3 -0.02 0.05 0.16 -0.04 1.79 1.93 2nx5B1 LYS 41 HG2 -0.16 -0.00 -0.18 -0.04 1.46 1.07 2nx5B1 LYS 41 HG3 -0.60 -0.01 -0.01 -0.04 1.46 0.80 2nx5B1 LYS 41 HD2 0.18 0.00 -0.02 -0.04 1.69 1.81 2nx5B1 LYS 41 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 2nx5B1 LYS 41 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 2nx5B1 LYS 41 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2nx5B1 ASN 42 H -0.19 0.85 0.27 -0.55 8.53 8.91 2nx5B1 ASN 42 HA -0.07 0.02 0.36 -0.75 4.76 4.32 2nx5B1 ASN 42 HB2 -0.05 0.15 0.18 -0.04 2.88 3.12 2nx5B1 ASN 42 HB3 -0.04 0.01 0.19 -0.04 2.79 2.91 2nx5B1 ASN 42 HD21 -0.07 -0.03 -0.09 -0.04 7.03 6.80 2nx5B1 ASN 42 HD22 -0.05 0.09 -0.12 -0.04 7.74 7.61 2nx5B1 GLY 43 H -0.04 -0.04 -0.75 -0.55 8.43 7.05 2nx5B1 GLY 43 HA2 -0.01 -0.02 0.09 -0.51 4.01 3.56 2nx5B1 GLY 43 HA3 -0.01 0.20 0.70 -0.51 4.01 4.39 2nx5B1 GLU 44 H -0.03 0.28 -0.12 -0.55 8.60 8.18 2nx5B1 GLU 44 HA -0.01 0.19 0.90 -0.75 4.29 4.61 2nx5B1 GLU 44 HB2 -0.02 0.09 0.07 -0.04 2.09 2.19 2nx5B1 GLU 44 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.94 2nx5B1 GLU 44 HG2 -0.01 0.03 -0.13 -0.04 2.34 2.19 2nx5B1 GLU 44 HG3 -0.02 -0.01 -0.35 -0.04 2.34 1.92 2nx5B1 ARG 45 H -0.01 0.14 0.10 -0.55 8.46 8.13 2nx5B1 ARG 45 HA -0.01 0.12 0.34 -0.75 4.34 4.03 2nx5B1 ARG 45 HB2 -0.02 -0.00 0.06 -0.04 1.90 1.89 2nx5B1 ARG 45 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.82 2nx5B1 ARG 45 HG2 -0.01 0.13 -0.26 -0.04 1.67 1.49 2nx5B1 ARG 45 HG3 -0.02 -0.03 -0.04 -0.04 1.67 1.54 2nx5B1 ARG 45 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.11 2nx5B1 ARG 45 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.07 2nx5B1 ILE 46 H -0.00 0.56 0.37 -0.55 8.25 8.63 2nx5B1 ILE 46 HA 0.01 0.04 0.68 -0.75 4.18 4.16 2nx5B1 ILE 46 HB 0.00 -0.04 0.09 -0.04 1.89 1.90 2nx5B1 ILE 46 HG12 0.04 -0.01 -0.01 -0.04 1.49 1.46 2nx5B1 ILE 46 HG13 0.02 0.10 0.08 -0.04 1.21 1.37 2nx5B1 ILE 46 HG23 0.02 0.05 -0.07 -0.04 0.93 0.88 2nx5B1 ILE 46 HD13 0.08 -0.02 -0.23 -0.04 0.88 0.67 2nx5B1 GLU 47 H 0.00 0.12 0.19 -0.55 8.60 8.37 2nx5B1 GLU 47 HA 0.00 0.08 0.62 -0.75 4.29 4.24 2nx5B1 GLU 47 HB2 0.00 0.05 0.11 -0.04 2.09 2.21 2nx5B1 GLU 47 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 2nx5B1 GLU 47 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 2nx5B1 GLU 47 HG3 0.00 0.00 0.10 -0.04 2.34 2.41 2nx5B1 LYS 48 H 0.01 0.10 0.16 -0.55 8.42 8.13 2nx5B1 LYS 48 HA 0.01 0.02 0.33 -0.75 4.32 3.92 2nx5B1 LYS 48 HB2 0.01 0.23 0.26 -0.04 1.87 2.33 2nx5B1 LYS 48 HB3 0.01 -0.03 0.23 -0.04 1.79 1.96 2nx5B1 LYS 48 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 2nx5B1 LYS 48 HG3 0.01 -0.08 -0.17 -0.04 1.46 1.17 2nx5B1 LYS 48 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 2nx5B1 LYS 48 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 2nx5B1 LYS 48 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2nx5B1 LYS 48 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 2nx5B1 VAL 49 H 0.01 0.07 0.04 -0.55 8.24 7.81 2nx5B1 VAL 49 HA -0.04 0.26 0.96 -0.75 4.13 4.56 2nx5B1 VAL 49 HB 0.04 -0.04 0.19 -0.04 2.12 2.27 2nx5B1 VAL 49 HG13 0.11 0.01 -0.12 -0.04 0.97 0.92 2nx5B1 VAL 49 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.81 2nx5B1 GLU 50 H -0.24 0.34 0.25 -0.55 8.60 8.40 2nx5B1 GLU 50 HA -0.10 0.09 0.75 -0.75 4.29 4.27 2nx5B1 GLU 50 HB2 -0.65 0.01 0.11 -0.04 2.09 1.52 2nx5B1 GLU 50 HB3 -0.31 0.03 0.07 -0.04 1.99 1.75 2nx5B1 GLU 50 HG2 -0.05 0.00 0.02 -0.04 2.34 2.26 2nx5B1 GLU 50 HG3 -0.05 0.02 -0.05 -0.04 2.34 2.21 2nx5B1 HIS 51 H -0.30 0.20 0.26 -0.55 8.41 8.02 2nx5B1 HIS 51 HA -0.42 0.33 1.09 -0.75 4.63 4.86 2nx5B1 HIS 51 HB2 -1.00 -0.01 0.09 -0.04 3.26 2.31 2nx5B1 HIS 51 HB3 -0.95 -0.00 -0.10 -0.04 3.20 2.10 2nx5B1 HIS 51 HD2 -0.16 0.13 -0.01 -0.04 6.97 6.89 2nx5B1 HIS 51 HE1 -0.04 -0.03 0.05 -0.04 7.75 7.69 2nx5B1 SER 52 H -0.01 0.43 0.33 -0.55 8.46 8.66 2nx5B1 SER 52 HA 0.01 0.08 0.59 -0.75 4.49 4.41 2nx5B1 SER 52 HB2 0.09 0.01 0.17 -0.04 3.95 4.18 2nx5B1 SER 52 HB3 0.13 0.02 0.16 -0.04 3.93 4.20 2nx5B1 ASP 53 H 0.01 0.09 0.16 -0.55 8.40 8.11 2nx5B1 ASP 53 HA -0.02 0.08 0.61 -0.75 4.63 4.56 2nx5B1 ASP 53 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 2nx5B1 ASP 53 HB3 0.01 0.06 0.06 -0.04 2.70 2.78 2nx5B1 LEU 54 H 0.05 0.08 0.18 -0.55 8.37 8.13 2nx5B1 LEU 54 HA 0.05 0.10 0.47 -0.75 4.35 4.22 2nx5B1 LEU 54 HB2 0.02 -0.00 0.16 -0.04 1.64 1.78 2nx5B1 LEU 54 HB3 0.04 -0.04 0.14 -0.04 1.64 1.74 2nx5B1 LEU 54 HG 0.11 0.02 -0.16 -0.04 1.64 1.57 2nx5B1 LEU 54 HD13 -0.22 0.02 0.04 -0.04 0.93 0.73 2nx5B1 LEU 54 HD23 -0.30 -0.02 -0.01 -0.04 0.89 0.52 2nx5B1 SER 55 H -0.06 0.39 0.41 -0.55 8.46 8.65 2nx5B1 SER 55 HA -0.04 0.08 0.68 -0.75 4.49 4.46 2nx5B1 SER 55 HB2 -0.09 0.16 -0.14 -0.04 3.95 3.84 2nx5B1 SER 55 HB3 -0.64 -0.03 -0.02 -0.04 3.93 3.20 2nx5B1 PHE 56 H -0.56 0.21 0.17 -0.55 8.34 7.60 2nx5B1 PHE 56 HA -0.37 0.18 0.85 -0.75 4.62 4.54 2nx5B1 PHE 56 HB2 -0.27 -0.04 -0.42 -0.04 3.15 2.38 2nx5B1 PHE 56 HB3 -0.40 0.01 -0.37 -0.04 3.06 2.25 2nx5B1 PHE 56 HD2 0.01 0.10 -0.21 -0.04 7.28 7.15 2nx5B1 PHE 56 HE2 0.12 0.00 -0.06 -0.04 7.38 7.40 2nx5B1 PHE 56 HZ 0.23 -0.01 -0.04 -0.04 7.32 7.45 2nx5B1 SER 57 H 0.14 0.52 0.09 -0.55 8.46 8.67 2nx5B1 SER 57 HA 0.07 0.21 0.71 -0.75 4.49 4.72 2nx5B1 SER 57 HB2 0.06 -0.05 0.07 -0.04 3.95 3.99 2nx5B1 SER 57 HB3 0.02 -0.13 0.17 -0.04 3.93 3.94 2nx5B1 LYS 58 H -0.09 0.16 0.15 -0.55 8.42 8.08 2nx5B1 LYS 58 HA -0.36 0.13 0.37 -0.75 4.32 3.72 2nx5B1 LYS 58 HB2 -0.14 -0.03 0.13 -0.04 1.87 1.78 2nx5B1 LYS 58 HB3 -0.21 0.06 0.02 -0.04 1.79 1.62 2nx5B1 LYS 58 HG2 -0.16 0.03 0.06 -0.04 1.46 1.35 2nx5B1 LYS 58 HG3 -0.10 -0.01 0.09 -0.04 1.46 1.40 2nx5B1 LYS 58 HD2 -0.12 0.02 0.02 -0.04 1.69 1.57 2nx5B1 LYS 58 HD3 -0.08 0.01 0.02 -0.04 1.68 1.59 2nx5B1 LYS 58 HE2 -0.06 -0.00 0.02 -0.04 2.99 2.90 2nx5B1 LYS 58 HE3 -0.09 -0.01 0.00 -0.04 2.99 2.86 2nx5B1 ASP 59 H -0.16 0.03 -0.20 -0.55 8.40 7.52 2nx5B1 ASP 59 HA -0.33 0.22 0.63 -0.75 4.63 4.40 2nx5B1 ASP 59 HB2 -0.01 0.08 0.14 -0.04 2.71 2.87 2nx5B1 ASP 59 HB3 -0.07 -0.00 0.03 -0.04 2.70 2.62 2nx5B1 TRP 60 H -0.34 0.43 -0.72 -0.55 7.97 6.78 2nx5B1 TRP 60 HA -0.09 0.09 0.17 -0.75 4.62 4.03 2nx5B1 TRP 60 HB2 -0.26 0.17 0.02 -0.04 3.23 3.11 2nx5B1 TRP 60 HB3 -0.36 -0.05 0.08 -0.04 3.23 2.86 2nx5B1 TRP 60 HD1 -0.11 0.09 -0.24 -0.04 7.22 6.92 2nx5B1 TRP 60 HE1 -0.04 -0.03 -0.03 -0.04 10.20 10.05 2nx5B1 TRP 60 HE3 -0.46 -0.02 -0.03 -0.04 7.59 7.03 2nx5B1 TRP 60 HZ2 -0.00 -0.03 -0.00 -0.04 7.44 7.36 2nx5B1 TRP 60 HZ3 0.15 -0.03 -0.03 -0.04 7.13 7.18 2nx5B1 TRP 60 HH2 0.05 -0.04 -0.01 -0.04 7.19 7.15 2nx5B1 SER 61 H 0.00 -0.10 -0.52 -0.55 8.46 7.30 2nx5B1 SER 61 HA -0.06 0.25 0.48 -0.75 4.49 4.42 2nx5B1 SER 61 HB2 -0.02 -0.08 -0.23 -0.04 3.95 3.58 2nx5B1 SER 61 HB3 0.02 0.14 -0.18 -0.04 3.93 3.86 2nx5B1 PHE 62 H -0.30 0.58 0.22 -0.55 8.34 8.29 2nx5B1 PHE 62 HA -0.17 0.12 0.62 -0.75 4.62 4.45 2nx5B1 PHE 62 HB2 -1.14 0.08 0.05 -0.04 3.15 2.10 2nx5B1 PHE 62 HB3 -0.36 0.02 0.07 -0.04 3.06 2.75 2nx5B1 PHE 62 HD2 -0.14 0.15 -0.13 -0.04 7.28 7.12 2nx5B1 PHE 62 HE2 -0.40 -0.08 -0.06 -0.04 7.38 6.80 2nx5B1 PHE 62 HZ -0.16 -0.03 -0.01 -0.04 7.32 7.07 2nx5B1 TYR 63 H -0.30 0.66 0.41 -0.55 8.29 8.51 2nx5B1 TYR 63 HA 0.03 0.28 0.71 -0.75 4.56 4.82 2nx5B1 TYR 63 HB2 0.09 0.02 0.03 -0.04 3.06 3.15 2nx5B1 TYR 63 HB3 -0.01 -0.09 0.07 -0.04 2.98 2.91 2nx5B1 TYR 63 HD2 0.13 -0.00 -0.28 -0.04 7.15 6.96 2nx5B1 TYR 63 HE2 0.03 0.00 -0.31 -0.04 6.85 6.53 2nx5B1 LEU 64 H 0.35 0.72 0.33 -0.55 8.37 9.22 2nx5B1 LEU 64 HA 0.29 0.10 0.70 -0.75 4.35 4.69 2nx5B1 LEU 64 HB2 0.48 -0.00 -0.01 -0.04 1.64 2.07 2nx5B1 LEU 64 HB3 0.21 -0.01 -0.08 -0.04 1.64 1.73 2nx5B1 LEU 64 HG 0.30 0.02 -0.42 -0.04 1.64 1.51 2nx5B1 LEU 64 HD13 0.30 -0.01 -0.07 -0.04 0.93 1.11 2nx5B1 LEU 64 HD23 0.12 0.02 -0.11 -0.04 0.89 0.88 2nx5B1 LEU 65 H 0.21 0.12 0.16 -0.55 8.37 8.32 2nx5B1 LEU 65 HA 0.38 0.27 1.03 -0.75 4.35 5.28 2nx5B1 LEU 65 HB2 0.27 0.02 -0.03 -0.04 1.64 1.86 2nx5B1 LEU 65 HB3 0.21 -0.07 0.12 -0.04 1.64 1.85 2nx5B1 LEU 65 HG 0.35 -0.00 -0.39 -0.04 1.64 1.56 2nx5B1 LEU 65 HD13 0.13 0.02 -0.12 -0.04 0.93 0.92 2nx5B1 LEU 65 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.67 2nx5B1 TYR 66 H 0.40 0.53 0.26 -0.55 8.29 8.93 2nx5B1 TYR 66 HA 0.01 0.32 1.06 -0.75 4.56 5.19 2nx5B1 TYR 66 HB2 0.03 -0.02 0.13 -0.04 3.06 3.16 2nx5B1 TYR 66 HB3 -0.03 0.03 -0.01 -0.04 2.98 2.93 2nx5B1 TYR 66 HD2 0.02 0.05 -0.14 -0.04 7.15 7.05 2nx5B1 TYR 66 HE2 -0.09 0.01 -0.05 -0.04 6.85 6.68 2nx5B1 TYR 67 H -0.31 0.67 0.31 -0.55 8.29 8.41 2nx5B1 TYR 67 HA -0.00 0.36 1.01 -0.75 4.56 5.18 2nx5B1 TYR 67 HB2 0.10 -0.03 -0.04 -0.04 3.06 3.05 2nx5B1 TYR 67 HB3 -0.01 -0.01 -0.23 -0.04 2.98 2.69 2nx5B1 TYR 67 HD2 0.07 -0.04 -0.36 -0.04 7.15 6.77 2nx5B1 TYR 67 HE2 -0.03 -0.02 -0.19 -0.04 6.85 6.58 2nx5B1 THR 68 H 0.11 0.50 0.32 -0.55 8.28 8.67 2nx5B1 THR 68 HA 0.14 0.08 0.63 -0.75 4.39 4.48 2nx5B1 THR 68 HB -0.01 0.08 0.01 -0.04 4.32 4.35 2nx5B1 THR 68 HG23 -0.12 -0.03 -0.11 -0.04 1.22 0.92 2nx5B1 GLU 69 H -0.02 0.15 0.20 -0.55 8.60 8.39 2nx5B1 GLU 69 HA -0.81 0.21 0.83 -0.75 4.29 3.77 2nx5B1 GLU 69 HB2 -0.37 -0.04 0.19 -0.04 2.09 1.83 2nx5B1 GLU 69 HB3 -0.17 -0.02 0.12 -0.04 1.99 1.88 2nx5B1 GLU 69 HG2 -0.46 0.14 0.21 -0.04 2.34 2.19 2nx5B1 GLU 69 HG3 -0.72 -0.03 0.07 -0.04 2.34 1.62 2nx5B1 PHE 70 H -0.05 0.56 0.30 -0.55 8.34 8.60 2nx5B1 PHE 70 HA -0.15 0.12 0.47 -0.75 4.62 4.30 2nx5B1 PHE 70 HB2 -0.25 -0.05 0.05 -0.04 3.15 2.86 2nx5B1 PHE 70 HB3 -0.27 0.13 -0.39 -0.04 3.06 2.48 2nx5B1 PHE 70 HD2 -1.04 0.02 -0.29 -0.04 7.28 5.92 2nx5B1 PHE 70 HE2 -0.98 -0.02 -0.28 -0.04 7.38 6.06 2nx5B1 PHE 70 HZ -0.83 0.01 -0.15 -0.04 7.32 6.31 2nx5B1 THR 71 H -0.17 0.18 -0.00 -0.55 8.28 7.75 2nx5B1 THR 71 HA -0.51 0.29 0.76 -0.75 4.39 4.18 2nx5B1 THR 71 HB -0.09 -0.06 0.05 -0.04 4.32 4.18 2nx5B1 THR 71 HG23 -0.11 0.06 -0.33 -0.04 1.22 0.80 2nx5B1 PRO 72 HA 0.07 0.03 0.36 -0.51 4.44 4.38 2nx5B1 PRO 72 HB2 0.07 -0.05 -0.12 -0.04 2.28 2.14 2nx5B1 PRO 72 HB3 0.26 0.08 0.01 -0.04 2.02 2.32 2nx5B1 PRO 72 HG2 -0.18 0.01 -0.04 -0.04 2.03 1.78 2nx5B1 PRO 72 HG3 -0.97 0.02 -0.05 -0.04 2.03 0.99 2nx5B1 PRO 72 HD2 -0.38 0.31 0.10 -0.04 3.68 3.66 2nx5B1 PRO 72 HD3 -1.29 0.11 -0.05 -0.04 3.65 2.38 2nx5B1 THR 73 H 0.22 0.27 0.29 -0.55 8.28 8.52 2nx5B1 THR 73 HA 0.07 0.17 0.70 -0.75 4.39 4.57 2nx5B1 THR 73 HB 0.05 -0.04 0.20 -0.04 4.32 4.48 2nx5B1 THR 73 HG23 0.03 0.08 -0.06 -0.04 1.22 1.23 2nx5B1 GLU 74 H 0.06 0.19 0.14 -0.55 8.60 8.45 2nx5B1 GLU 74 HA 0.09 0.13 0.51 -0.75 4.29 4.27 2nx5B1 GLU 74 HB2 0.04 -0.00 0.05 -0.04 2.09 2.14 2nx5B1 GLU 74 HB3 0.04 0.05 0.11 -0.04 1.99 2.16 2nx5B1 GLU 74 HG2 0.05 0.04 0.04 -0.04 2.34 2.42 2nx5B1 GLU 74 HG3 0.05 -0.07 0.09 -0.04 2.34 2.37 2nx5B1 LYS 75 H 0.06 -0.14 -0.43 -0.55 8.42 7.36 2nx5B1 LYS 75 HA 0.03 0.21 0.63 -0.75 4.32 4.44 2nx5B1 LYS 75 HB2 0.02 -0.03 0.02 -0.04 1.87 1.85 2nx5B1 LYS 75 HB3 0.01 0.05 0.01 -0.04 1.79 1.82 2nx5B1 LYS 75 HG2 0.03 0.03 -0.18 -0.04 1.46 1.30 2nx5B1 LYS 75 HG3 0.03 -0.07 0.01 -0.04 1.46 1.38 2nx5B1 LYS 75 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2nx5B1 LYS 75 HD3 0.01 0.03 -0.02 -0.04 1.68 1.67 2nx5B1 LYS 75 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 2nx5B1 LYS 75 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2nx5B1 ASP 76 H 0.07 -0.08 -0.02 -0.55 8.40 7.82 2nx5B1 ASP 76 HA -0.08 0.07 0.56 -0.75 4.63 4.42 2nx5B1 ASP 76 HB2 0.13 -0.11 0.16 -0.04 2.71 2.85 2nx5B1 ASP 76 HB3 -0.41 0.05 -0.04 -0.04 2.70 2.26 2nx5B1 GLU 77 H -0.11 0.14 0.26 -0.55 8.60 8.34 2nx5B1 GLU 77 HA 0.18 0.21 0.91 -0.75 4.29 4.84 2nx5B1 GLU 77 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.14 2nx5B1 GLU 77 HB3 0.06 0.02 -0.03 -0.04 1.99 2.00 2nx5B1 GLU 77 HG2 0.10 0.03 0.03 -0.04 2.34 2.46 2nx5B1 GLU 77 HG3 0.05 0.10 -0.10 -0.04 2.34 2.35 2nx5B1 TYR 78 H 0.43 0.25 0.23 -0.55 8.29 8.64 2nx5B1 TYR 78 HA 0.05 0.33 1.13 -0.75 4.56 5.32 2nx5B1 TYR 78 HB2 0.09 -0.02 0.06 -0.04 3.06 3.15 2nx5B1 TYR 78 HB3 -0.17 0.05 0.02 -0.04 2.98 2.84 2nx5B1 TYR 78 HD2 0.02 0.09 -0.09 -0.04 7.15 7.13 2nx5B1 TYR 78 HE2 0.07 -0.02 -0.09 -0.04 6.85 6.77 2nx5B1 ALA 79 H 0.13 0.65 0.40 -0.55 8.40 9.04 2nx5B1 ALA 79 HA 0.15 0.16 0.85 -0.75 4.34 4.75 2nx5B1 ALA 79 HB3 0.06 -0.00 -0.16 -0.04 1.41 1.27 2nx5B1 CYS 80 H 0.07 0.69 0.32 -0.55 8.50 9.03 2nx5B1 CYS 80 HA -0.01 0.17 0.88 -0.75 4.58 4.87 2nx5B1 CYS 80 HB2 0.02 0.00 -0.06 -0.04 2.97 2.89 2nx5B1 CYS 80 HB3 0.04 -0.02 0.05 -0.04 2.97 3.00 2nx5B1 ARG 81 H -0.05 0.99 0.33 -0.55 8.46 9.19 2nx5B1 ARG 81 HA -0.02 0.26 1.04 -0.75 4.34 4.87 2nx5B1 ARG 81 HB2 -0.02 -0.06 -0.12 -0.04 1.90 1.66 2nx5B1 ARG 81 HB3 -0.04 -0.02 0.07 -0.04 1.80 1.77 2nx5B1 ARG 81 HG2 -0.05 0.01 -0.42 -0.04 1.67 1.18 2nx5B1 ARG 81 HG3 -0.03 0.05 -0.24 -0.04 1.67 1.41 2nx5B1 ARG 81 HD2 -0.03 0.01 -0.15 -0.04 3.22 3.01 2nx5B1 ARG 81 HD3 -0.02 -0.01 -0.15 -0.04 3.22 3.00 2nx5B1 VAL 82 H -0.04 0.71 0.28 -0.55 8.24 8.64 2nx5B1 VAL 82 HA -0.13 0.33 1.09 -0.75 4.13 4.67 2nx5B1 VAL 82 HB -0.06 0.01 0.05 -0.04 2.12 2.07 2nx5B1 VAL 82 HG13 -0.16 -0.01 -0.21 -0.04 0.97 0.54 2nx5B1 VAL 82 HG23 -0.09 -0.01 -0.26 -0.04 0.95 0.55 2nx5B1 ASN 83 H -0.10 0.62 0.31 -0.55 8.53 8.80 2nx5B1 ASN 83 HA -0.03 0.10 0.86 -0.75 4.76 4.94 2nx5B1 ASN 83 HB2 -0.05 -0.02 -0.11 -0.04 2.88 2.67 2nx5B1 ASN 83 HB3 -0.06 -0.03 0.08 -0.04 2.79 2.74 2nx5B1 ASN 83 HD21 -0.03 0.07 -0.11 -0.04 7.03 6.92 2nx5B1 ASN 83 HD22 -0.04 -0.05 -0.08 -0.04 7.74 7.54 2nx5B1 HIS 84 H 0.03 0.25 0.15 -0.55 8.41 8.31 2nx5B1 HIS 84 HA -0.09 0.23 0.79 -0.75 4.63 4.80 2nx5B1 HIS 84 HB2 -0.17 0.03 -0.15 -0.04 3.26 2.93 2nx5B1 HIS 84 HB3 -0.05 -0.07 0.02 -0.04 3.20 3.05 2nx5B1 HIS 84 HD2 -0.17 0.18 0.04 -0.04 6.97 6.98 2nx5B1 HIS 84 HE1 0.15 0.25 -0.13 -0.04 7.75 7.97 2nx5B1 VAL 85 H -1.01 0.26 0.13 -0.55 8.24 7.06 2nx5B1 VAL 85 HA -0.13 0.13 0.44 -0.75 4.13 3.81 2nx5B1 VAL 85 HB -0.30 -0.01 0.12 -0.04 2.12 1.89 2nx5B1 VAL 85 HG13 -0.22 0.01 -0.05 -0.04 0.97 0.67 2nx5B1 VAL 85 HG23 -0.07 0.00 0.04 -0.04 0.95 0.88 2nx5B1 THR 86 H 0.25 0.02 -0.28 -0.55 8.28 7.72 2nx5B1 THR 86 HA 0.08 0.12 0.33 -0.75 4.39 4.16 2nx5B1 THR 86 HB 0.12 -0.01 -0.07 -0.04 4.32 4.32 2nx5B1 THR 86 HG23 0.27 0.00 -0.25 -0.04 1.22 1.21 2nx5B1 LEU 87 H 0.07 0.16 -0.41 -0.55 8.37 7.65 2nx5B1 LEU 87 HA 0.03 0.08 0.72 -0.75 4.35 4.43 2nx5B1 LEU 87 HB2 0.02 -0.04 0.05 -0.04 1.64 1.63 2nx5B1 LEU 87 HB3 0.02 0.13 0.02 -0.04 1.64 1.77 2nx5B1 LEU 87 HG 0.07 -0.12 -0.06 -0.04 1.64 1.49 2nx5B1 LEU 87 HD13 0.00 -0.03 0.03 -0.04 0.93 0.89 2nx5B1 LEU 87 HD23 0.03 0.03 -0.07 -0.04 0.89 0.84 2nx5B1 SER 88 H 0.01 0.12 0.16 -0.55 8.46 8.20 2nx5B1 SER 88 HA 0.00 0.14 0.54 -0.75 4.49 4.41 2nx5B1 SER 88 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2nx5B1 SER 88 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 2nx5B1 GLN 89 H 0.00 0.12 -0.04 -0.55 8.47 8.00 2nx5B1 GLN 89 HA -0.01 0.20 0.62 -0.75 4.36 4.41 2nx5B1 GLN 89 HB2 -0.00 0.07 -0.01 -0.04 2.15 2.17 2nx5B1 GLN 89 HB3 -0.00 0.05 -0.08 -0.04 2.02 1.95 2nx5B1 GLN 89 HG2 0.00 -0.14 -0.06 -0.04 2.40 2.16 2nx5B1 GLN 89 HG3 0.00 0.04 -0.11 -0.04 2.39 2.28 2nx5B1 GLN 89 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.90 2nx5B1 GLN 89 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.60 2nx5B1 PRO 90 HA -0.02 0.09 0.42 -0.51 4.44 4.42 2nx5B1 PRO 90 HB2 -0.02 -0.02 -0.02 -0.04 2.28 2.18 2nx5B1 PRO 90 HB3 -0.03 0.03 -0.12 -0.04 2.02 1.87 2nx5B1 PRO 90 HG2 -0.02 0.02 0.01 -0.04 2.03 2.00 2nx5B1 PRO 90 HG3 -0.02 0.04 0.00 -0.04 2.03 2.01 2nx5B1 PRO 90 HD2 -0.01 0.08 0.14 -0.04 3.68 3.85 2nx5B1 PRO 90 HD3 -0.01 0.17 0.14 -0.04 3.65 3.91 2nx5B1 LYS 91 H -0.01 0.44 0.37 -0.55 8.42 8.66 2nx5B1 LYS 91 HA 0.00 0.09 0.80 -0.75 4.32 4.45 2nx5B1 LYS 91 HB2 0.00 0.02 0.16 -0.04 1.87 2.02 2nx5B1 LYS 91 HB3 -0.00 -0.03 0.15 -0.04 1.79 1.87 2nx5B1 LYS 91 HG2 0.01 -0.02 -0.14 -0.04 1.46 1.27 2nx5B1 LYS 91 HG3 0.01 -0.01 0.08 -0.04 1.46 1.51 2nx5B1 LYS 91 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 2nx5B1 LYS 91 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 2nx5B1 LYS 91 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2nx5B1 LYS 91 HE3 0.01 0.02 0.03 -0.04 2.99 3.02 2nx5B1 ILE 92 H 0.01 0.20 0.19 -0.55 8.25 8.10 2nx5B1 ILE 92 HA 0.01 0.26 1.03 -0.75 4.18 4.72 2nx5B1 ILE 92 HB 0.01 -0.02 0.08 -0.04 1.89 1.93 2nx5B1 ILE 92 HG12 -0.00 -0.02 -0.17 -0.04 1.49 1.26 2nx5B1 ILE 92 HG13 -0.00 0.03 -0.39 -0.04 1.21 0.81 2nx5B1 ILE 92 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.68 2nx5B1 ILE 92 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 2nx5B1 VAL 93 H 0.03 0.68 0.32 -0.55 8.24 8.73 2nx5B1 VAL 93 HA 0.05 0.15 0.97 -0.75 4.13 4.54 2nx5B1 VAL 93 HB 0.07 -0.06 0.04 -0.04 2.12 2.13 2nx5B1 VAL 93 HG13 0.08 0.05 -0.01 -0.04 0.97 1.05 2nx5B1 VAL 93 HG23 0.04 0.03 -0.20 -0.04 0.95 0.77 2nx5B1 LYS 94 H 0.07 0.15 0.15 -0.55 8.42 8.23 2nx5B1 LYS 94 HA 0.14 0.13 0.71 -0.75 4.32 4.55 2nx5B1 LYS 94 HB2 0.06 -0.02 0.08 -0.04 1.87 1.95 2nx5B1 LYS 94 HB3 0.10 0.06 -0.04 -0.04 1.79 1.87 2nx5B1 LYS 94 HG2 0.08 0.03 -0.05 -0.04 1.46 1.47 2nx5B1 LYS 94 HG3 0.06 -0.02 -0.09 -0.04 1.46 1.36 2nx5B1 LYS 94 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.66 2nx5B1 LYS 94 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 2nx5B1 LYS 94 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2nx5B1 LYS 94 HE3 0.04 -0.01 -0.08 -0.04 2.99 2.90 2nx5B1 TRP 95 H 0.35 0.63 0.31 -0.55 7.97 8.71 2nx5B1 TRP 95 HA 0.08 0.14 0.69 -0.75 4.62 4.78 2nx5B1 TRP 95 HB2 0.08 -0.02 -0.15 -0.04 3.23 3.10 2nx5B1 TRP 95 HB3 0.17 -0.03 0.16 -0.04 3.23 3.49 2nx5B1 TRP 95 HD1 0.07 0.05 -0.42 -0.04 7.22 6.89 2nx5B1 TRP 95 HE1 0.13 -0.07 -0.15 -0.04 10.20 10.06 2nx5B1 TRP 95 HE3 0.29 -0.05 0.06 -0.04 7.59 7.86 2nx5B1 TRP 95 HZ2 0.17 0.02 -0.03 -0.04 7.44 7.57 2nx5B1 TRP 95 HZ3 0.25 0.09 0.01 -0.04 7.13 7.44 2nx5B1 TRP 95 HH2 0.12 -0.02 -0.04 -0.04 7.19 7.21 2nx5B1 ASP 96 H -0.12 0.31 0.16 -0.55 8.40 8.20 2nx5B1 ASP 96 HA -0.39 0.13 0.87 -0.75 4.63 4.49 2nx5B1 ASP 96 HB2 -0.10 0.06 0.02 -0.04 2.71 2.66 2nx5B1 ASP 96 HB3 -0.12 0.01 0.15 -0.04 2.70 2.69 2nx5B1 ARG 97 H -0.73 0.21 0.10 -0.55 8.46 7.49 2nx5B1 ARG 97 HA -0.62 0.11 0.34 -0.75 4.34 3.42 2nx5B1 ARG 97 HB2 -0.14 0.01 0.13 -0.04 1.90 1.86 2nx5B1 ARG 97 HB3 -0.97 0.01 0.08 -0.04 1.80 0.87 2nx5B1 ARG 97 HG2 -0.40 -0.02 0.11 -0.04 1.67 1.32 2nx5B1 ARG 97 HG3 -0.19 0.02 -0.05 -0.04 1.67 1.41 2nx5B1 ARG 97 HD2 -0.06 0.01 -0.01 -0.04 3.22 3.12 2nx5B1 ARG 97 HD3 -0.02 0.05 -0.00 -0.04 3.22 3.20 2nx5B1 ASP 98 H -0.21 -0.00 -0.36 -0.55 8.40 7.28 2nx5B1 ASP 98 HA -0.05 0.23 0.84 -0.75 4.63 4.90 2nx5B1 ASP 98 HB2 -0.08 -0.06 0.04 -0.04 2.71 2.57 2nx5B1 ASP 98 HB3 -0.05 0.02 0.16 -0.04 2.70 2.80 2nx5B1 MET 99 H -0.11 0.45 -0.35 -0.55 8.47 7.91 2nx5B1 MET 99 HA -0.02 0.21 0.55 -0.75 4.52 4.50 2nx5B1 MET 99 HB2 -0.05 -0.01 0.10 -0.04 2.15 2.16 2nx5B1 MET 99 HB3 -0.00 0.03 0.12 -0.04 2.03 2.13 2nx5B1 MET 99 HG2 -0.03 0.17 -0.02 -0.04 2.63 2.71 2nx5B1 MET 99 HG3 -0.05 -0.10 -0.19 -0.04 2.56 2.17 2nx5B1 MET 99 HE3 -0.00 -0.01 0.04 -0.04 2.10 2.09