============================================================================= 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 37.741 -40.132 -5.760 -99.200 -91.000 HIS 13 0.900 45.153 -31.692 -6.961 -99.200 -91.000 PHE 22 1.000 48.073 -37.258 -1.776 -99.200 -91.000 TYR 26 0.840 33.401 -41.470 -0.383 -99.200 -91.000 PHE 30 1.000 30.936 -49.152 4.363 -99.200 -91.000 HIS 31 0.900 25.202 -50.596 10.216 -99.200 -91.000 HIS 51 0.900 42.708 -46.240 8.442 -99.200 -91.000 PHE 56 1.000 27.260 -42.168 12.238 -99.200 -91.000 TRP 60 1.040 20.531 -44.659 11.383 -99.200 -91.000 TRP6 60 1.020 21.477 -43.295 13.066 -99.200 -91.000 PHE 62 1.000 29.310 -47.396 10.425 -99.200 -91.000 TYR 63 0.840 31.734 -40.572 5.167 -99.200 -91.000 TYR 66 0.840 40.293 -47.991 3.842 -99.200 -91.000 TYR 67 0.840 44.408 -40.279 2.160 -99.200 -91.000 PHE 70 1.000 47.849 -42.439 -8.561 -99.200 -91.000 TYR 78 0.840 48.690 -47.004 -10.069 -99.200 -91.000 HIS 84 0.900 30.082 -54.554 4.488 -99.200 -91.000 TRP 95 1.040 42.384 -44.052 -11.600 -99.200 -91.000 TRP6 95 1.020 44.541 -43.508 -12.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nx5G1 ILE 1 HA 0.07 -0.05 0.13 -0.75 4.18 3.57 2nx5G1 ILE 1 HB 0.07 -0.03 0.00 -0.04 1.89 1.90 2nx5G1 ILE 1 HG12 0.03 -0.01 0.01 -0.04 1.49 1.48 2nx5G1 ILE 1 HG13 0.06 0.04 -0.13 -0.04 1.21 1.13 2nx5G1 ILE 1 HG23 0.01 -0.01 0.02 -0.04 0.93 0.91 2nx5G1 ILE 1 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.82 2nx5G1 GLN 2 H 0.09 0.26 0.08 -0.55 8.47 8.36 2nx5G1 GLN 2 HA 0.19 0.34 0.80 -0.75 4.36 4.94 2nx5G1 GLN 2 HB2 0.08 -0.05 0.06 -0.04 2.15 2.20 2nx5G1 GLN 2 HB3 0.11 -0.02 -0.03 -0.04 2.02 2.03 2nx5G1 GLN 2 HG2 0.09 0.09 0.10 -0.04 2.40 2.64 2nx5G1 GLN 2 HG3 0.07 -0.05 -0.27 -0.04 2.39 2.10 2nx5G1 GLN 2 HE21 0.00 0.00 -0.04 -0.04 6.97 6.89 2nx5G1 GLN 2 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 2nx5G1 ARG 3 H 0.25 0.78 0.41 -0.55 8.46 9.34 2nx5G1 ARG 3 HA 0.11 0.14 0.93 -0.75 4.34 4.77 2nx5G1 ARG 3 HB2 0.15 -0.02 -0.21 -0.04 1.90 1.78 2nx5G1 ARG 3 HB3 0.17 -0.13 -0.00 -0.04 1.80 1.80 2nx5G1 ARG 3 HG2 0.08 0.08 -0.06 -0.04 1.67 1.72 2nx5G1 ARG 3 HG3 0.08 -0.05 0.16 -0.04 1.67 1.82 2nx5G1 ARG 3 HD2 0.05 -0.05 -0.01 -0.04 3.22 3.18 2nx5G1 ARG 3 HD3 0.07 0.05 0.04 -0.04 3.22 3.34 2nx5G1 THR 4 H 0.09 0.13 0.18 -0.55 8.28 8.14 2nx5G1 THR 4 HA 0.08 0.07 0.54 -0.75 4.39 4.33 2nx5G1 THR 4 HB 0.07 -0.01 0.02 -0.04 4.32 4.36 2nx5G1 THR 4 HG23 0.05 -0.01 0.06 -0.04 1.22 1.29 2nx5G1 PRO 5 HA 0.19 0.17 0.30 -0.51 4.44 4.60 2nx5G1 PRO 5 HB2 -0.23 0.03 -0.12 -0.04 2.28 1.92 2nx5G1 PRO 5 HB3 -0.68 0.02 -0.07 -0.04 2.02 1.26 2nx5G1 PRO 5 HG2 -0.12 0.02 0.04 -0.04 2.03 1.92 2nx5G1 PRO 5 HG3 -0.37 -0.03 -0.02 -0.04 2.03 1.57 2nx5G1 PRO 5 HD2 -0.01 0.02 0.15 -0.04 3.68 3.80 2nx5G1 PRO 5 HD3 -0.24 0.19 0.22 -0.04 3.65 3.78 2nx5G1 LYS 6 H 0.09 0.63 0.34 -0.55 8.42 8.94 2nx5G1 LYS 6 HA 0.03 0.07 0.70 -0.75 4.32 4.37 2nx5G1 LYS 6 HB2 0.04 0.02 0.11 -0.04 1.87 2.00 2nx5G1 LYS 6 HB3 0.04 -0.02 0.02 -0.04 1.79 1.80 2nx5G1 LYS 6 HG2 0.04 0.00 -0.00 -0.04 1.46 1.46 2nx5G1 LYS 6 HG3 0.05 0.10 0.08 -0.04 1.46 1.64 2nx5G1 LYS 6 HD2 0.04 -0.01 0.01 -0.04 1.69 1.68 2nx5G1 LYS 6 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 2nx5G1 LYS 6 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2nx5G1 LYS 6 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 2nx5G1 ILE 7 H 0.04 0.16 0.17 -0.55 8.25 8.08 2nx5G1 ILE 7 HA 0.06 0.33 0.99 -0.75 4.18 4.80 2nx5G1 ILE 7 HB 0.05 -0.04 0.02 -0.04 1.89 1.87 2nx5G1 ILE 7 HG12 0.01 0.01 -0.11 -0.04 1.49 1.36 2nx5G1 ILE 7 HG13 0.00 -0.01 -0.09 -0.04 1.21 1.07 2nx5G1 ILE 7 HG23 0.04 -0.00 -0.18 -0.04 0.93 0.75 2nx5G1 ILE 7 HD13 -0.05 0.03 -0.31 -0.04 0.88 0.51 2nx5G1 GLN 8 H 0.17 0.53 0.20 -0.55 8.47 8.83 2nx5G1 GLN 8 HA 0.17 0.12 0.78 -0.75 4.36 4.68 2nx5G1 GLN 8 HB2 0.38 -0.04 0.09 -0.04 2.15 2.53 2nx5G1 GLN 8 HB3 0.22 0.01 -0.04 -0.04 2.02 2.17 2nx5G1 GLN 8 HG2 0.13 0.06 -0.58 -0.04 2.40 1.97 2nx5G1 GLN 8 HG3 0.20 -0.03 -0.17 -0.04 2.39 2.35 2nx5G1 GLN 8 HE21 0.05 -0.04 0.01 -0.04 6.97 6.94 2nx5G1 GLN 8 HE22 0.07 0.08 -0.01 -0.04 7.69 7.78 2nx5G1 VAL 9 H 0.24 0.22 0.12 -0.55 8.24 8.26 2nx5G1 VAL 9 HA 0.12 0.38 1.08 -0.75 4.13 4.95 2nx5G1 VAL 9 HB 0.27 -0.01 -0.07 -0.04 2.12 2.27 2nx5G1 VAL 9 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.76 2nx5G1 VAL 9 HG23 0.11 0.02 -0.21 -0.04 0.95 0.84 2nx5G1 TYR 10 H -0.17 0.58 0.31 -0.55 8.29 8.47 2nx5G1 TYR 10 HA 0.41 0.07 0.54 -0.75 4.56 4.83 2nx5G1 TYR 10 HB2 0.15 0.05 0.08 -0.04 3.06 3.30 2nx5G1 TYR 10 HB3 0.16 0.13 -0.19 -0.04 2.98 3.04 2nx5G1 TYR 10 HD2 0.06 0.04 -0.52 -0.04 7.15 6.69 2nx5G1 TYR 10 HE2 0.01 -0.01 -0.17 -0.04 6.85 6.63 2nx5G1 SER 11 H 0.42 0.26 0.15 -0.55 8.46 8.76 2nx5G1 SER 11 HA -0.03 0.32 1.18 -0.75 4.49 5.20 2nx5G1 SER 11 HB2 0.27 -0.05 0.09 -0.04 3.95 4.22 2nx5G1 SER 11 HB3 0.29 -0.09 -0.01 -0.04 3.93 4.09 2nx5G1 ARG 12 H 0.10 0.40 0.30 -0.55 8.46 8.71 2nx5G1 ARG 12 HA -0.01 0.05 0.35 -0.75 4.34 3.97 2nx5G1 ARG 12 HB2 0.01 -0.01 0.14 -0.04 1.90 1.99 2nx5G1 ARG 12 HB3 0.15 -0.15 0.20 -0.04 1.80 1.96 2nx5G1 ARG 12 HG2 -0.69 0.03 -0.18 -0.04 1.67 0.79 2nx5G1 ARG 12 HG3 -0.27 0.02 0.01 -0.04 1.67 1.39 2nx5G1 ARG 12 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2nx5G1 ARG 12 HD3 -0.22 0.01 -0.04 -0.04 3.22 2.93 2nx5G1 HIS 13 H 0.18 0.01 -0.04 -0.55 8.41 8.02 2nx5G1 HIS 13 HA 0.08 0.23 0.85 -0.75 4.63 5.04 2nx5G1 HIS 13 HB2 0.08 -0.04 0.02 -0.04 3.26 3.29 2nx5G1 HIS 13 HB3 0.06 0.09 0.06 -0.04 3.20 3.37 2nx5G1 HIS 13 HD2 0.14 -0.07 -0.02 -0.04 6.97 6.97 2nx5G1 HIS 13 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 2nx5G1 PRO 14 HA 0.15 0.04 0.51 -0.51 4.44 4.63 2nx5G1 PRO 14 HB2 0.09 -0.01 0.04 -0.04 2.28 2.36 2nx5G1 PRO 14 HB3 0.08 0.04 0.06 -0.04 2.02 2.17 2nx5G1 PRO 14 HG2 0.09 0.01 0.08 -0.04 2.03 2.17 2nx5G1 PRO 14 HG3 0.09 0.06 0.09 -0.04 2.03 2.23 2nx5G1 PRO 14 HD2 0.20 0.06 0.20 -0.04 3.68 4.10 2nx5G1 PRO 14 HD3 0.15 0.18 0.18 -0.04 3.65 4.12 2nx5G1 ALA 15 H 0.19 0.12 0.20 -0.55 8.40 8.37 2nx5G1 ALA 15 HA 0.16 0.07 0.34 -0.75 4.34 4.15 2nx5G1 ALA 15 HB3 0.38 -0.01 0.07 -0.04 1.41 1.81 2nx5G1 GLU 16 H 0.05 0.27 0.16 -0.55 8.60 8.54 2nx5G1 GLU 16 HA 0.05 0.09 0.78 -0.75 4.29 4.46 2nx5G1 GLU 16 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 2nx5G1 GLU 16 HB3 0.02 0.02 0.00 -0.04 1.99 1.99 2nx5G1 GLU 16 HG2 0.03 0.00 -0.02 -0.04 2.34 2.31 2nx5G1 GLU 16 HG3 0.05 0.07 -0.44 -0.04 2.34 1.97 2nx5G1 ASN 17 H 0.04 0.10 0.06 -0.55 8.53 8.18 2nx5G1 ASN 17 HA 0.03 0.24 0.37 -0.75 4.76 4.65 2nx5G1 ASN 17 HB2 0.02 -0.02 0.15 -0.04 2.88 2.99 2nx5G1 ASN 17 HB3 0.02 0.01 0.01 -0.04 2.79 2.79 2nx5G1 ASN 17 HD21 0.07 0.02 -0.25 -0.04 7.03 6.82 2nx5G1 ASN 17 HD22 0.06 -0.04 -0.10 -0.04 7.74 7.62 2nx5G1 GLY 18 H -0.01 0.44 0.21 -0.55 8.43 8.53 2nx5G1 GLY 18 HA2 -0.01 -0.05 0.37 -0.51 4.01 3.81 2nx5G1 GLY 18 HA3 -0.01 0.11 0.71 -0.51 4.01 4.31 2nx5G1 LYS 19 H -0.03 0.36 -0.31 -0.55 8.42 7.88 2nx5G1 LYS 19 HA -0.05 0.01 0.54 -0.75 4.32 4.06 2nx5G1 LYS 19 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.82 2nx5G1 LYS 19 HB3 -0.04 0.08 0.09 -0.04 1.79 1.88 2nx5G1 LYS 19 HG2 -0.05 0.22 -0.06 -0.04 1.46 1.53 2nx5G1 LYS 19 HG3 -0.05 -0.16 0.16 -0.04 1.46 1.36 2nx5G1 LYS 19 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.60 2nx5G1 LYS 19 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 2nx5G1 LYS 19 HE2 -0.08 0.04 0.03 -0.04 2.99 2.95 2nx5G1 LYS 19 HE3 -0.05 -0.04 0.04 -0.04 2.99 2.90 2nx5G1 SER 20 H -0.08 0.06 0.20 -0.55 8.46 8.09 2nx5G1 SER 20 HA -0.21 0.14 0.64 -0.75 4.49 4.32 2nx5G1 SER 20 HB2 -0.10 -0.00 0.11 -0.04 3.95 3.91 2nx5G1 SER 20 HB3 -0.10 -0.04 0.09 -0.04 3.93 3.85 2nx5G1 ASN 21 H -0.34 0.74 0.43 -0.55 8.53 8.81 2nx5G1 ASN 21 HA 0.04 0.08 0.65 -0.75 4.76 4.77 2nx5G1 ASN 21 HB2 -0.15 0.10 -0.25 -0.04 2.88 2.54 2nx5G1 ASN 21 HB3 -0.37 0.01 -0.04 -0.04 2.79 2.34 2nx5G1 ASN 21 HD21 0.22 0.34 -0.01 -0.04 7.03 7.55 2nx5G1 ASN 21 HD22 0.11 0.01 -0.17 -0.04 7.74 7.64 2nx5G1 PHE 22 H 0.33 0.10 0.24 -0.55 8.34 8.45 2nx5G1 PHE 22 HA 0.17 0.22 0.99 -0.75 4.62 5.25 2nx5G1 PHE 22 HB2 -0.01 -0.08 0.11 -0.04 3.15 3.13 2nx5G1 PHE 22 HB3 0.04 0.06 -0.12 -0.04 3.06 3.00 2nx5G1 PHE 22 HD2 0.18 -0.04 -0.18 -0.04 7.28 7.21 2nx5G1 PHE 22 HE2 0.12 0.02 -0.08 -0.04 7.38 7.40 2nx5G1 PHE 22 HZ 0.07 0.02 -0.05 -0.04 7.32 7.32 2nx5G1 LEU 23 H -0.11 0.58 0.26 -0.55 8.37 8.55 2nx5G1 LEU 23 HA -0.57 0.24 1.01 -0.75 4.35 4.29 2nx5G1 LEU 23 HB2 -2.41 -0.05 0.01 -0.04 1.64 -0.85 2nx5G1 LEU 23 HB3 -0.76 -0.01 0.17 -0.04 1.64 0.99 2nx5G1 LEU 23 HG -0.63 0.11 -0.21 -0.04 1.64 0.87 2nx5G1 LEU 23 HD13 -1.71 0.00 -0.14 -0.04 0.93 -0.96 2nx5G1 LEU 23 HD23 -0.63 -0.02 -0.08 -0.04 0.89 0.12 2nx5G1 ASN 24 H -0.47 0.69 0.31 -0.55 8.53 8.52 2nx5G1 ASN 24 HA -0.09 0.23 0.90 -0.75 4.76 5.05 2nx5G1 ASN 24 HB2 -1.42 -0.01 -0.03 -0.04 2.88 1.38 2nx5G1 ASN 24 HB3 -0.36 0.01 -0.10 -0.04 2.79 2.30 2nx5G1 ASN 24 HD21 -0.17 -0.05 -0.14 -0.04 7.03 6.62 2nx5G1 ASN 24 HD22 -0.55 0.05 -0.26 -0.04 7.74 6.94 2nx5G1 CYS 25 H 0.06 0.87 0.29 -0.55 8.50 9.18 2nx5G1 CYS 25 HA 0.05 0.31 0.95 -0.75 4.58 5.14 2nx5G1 CYS 25 HB2 -0.02 -0.02 -0.05 -0.04 2.97 2.84 2nx5G1 CYS 25 HB3 0.04 -0.06 0.10 -0.04 2.97 3.02 2nx5G1 TYR 26 H 0.34 0.70 0.20 -0.55 8.29 8.98 2nx5G1 TYR 26 HA 0.22 0.22 0.79 -0.75 4.56 5.04 2nx5G1 TYR 26 HB2 0.37 -0.04 -0.00 -0.04 3.06 3.35 2nx5G1 TYR 26 HB3 0.25 -0.04 0.11 -0.04 2.98 3.26 2nx5G1 TYR 26 HD2 0.16 0.03 -0.14 -0.04 7.15 7.16 2nx5G1 TYR 26 HE2 0.10 -0.03 -0.19 -0.04 6.85 6.69 2nx5G1 VAL 27 H 0.18 0.54 0.41 -0.55 8.24 8.82 2nx5G1 VAL 27 HA 0.03 0.45 1.01 -0.75 4.13 4.87 2nx5G1 VAL 27 HB -0.10 0.00 -0.04 -0.04 2.12 1.95 2nx5G1 VAL 27 HG13 -0.08 0.00 -0.19 -0.04 0.97 0.66 2nx5G1 VAL 27 HG23 0.19 -0.01 0.05 -0.04 0.95 1.14 2nx5G1 SER 28 H 0.14 0.48 0.23 -0.55 8.46 8.77 2nx5G1 SER 28 HA 0.08 0.22 0.89 -0.75 4.49 4.93 2nx5G1 SER 28 HB2 -0.11 -0.02 -0.01 -0.04 3.95 3.77 2nx5G1 SER 28 HB3 -0.61 0.02 -0.34 -0.04 3.93 2.96 2nx5G1 GLY 29 H -0.08 0.39 0.12 -0.55 8.43 8.31 2nx5G1 GLY 29 HA2 -0.00 -0.05 0.24 -0.51 4.01 3.69 2nx5G1 GLY 29 HA3 0.05 0.08 0.45 -0.51 4.01 4.08 2nx5G1 PHE 30 H -0.41 0.24 0.02 -0.55 8.34 7.64 2nx5G1 PHE 30 HA 0.04 0.19 0.65 -0.75 4.62 4.74 2nx5G1 PHE 30 HB2 -0.44 0.14 -0.06 -0.04 3.15 2.75 2nx5G1 PHE 30 HB3 -0.19 -0.07 -0.46 -0.04 3.06 2.31 2nx5G1 PHE 30 HD2 -0.00 0.14 -0.32 -0.04 7.28 7.06 2nx5G1 PHE 30 HE2 0.03 0.08 -0.40 -0.04 7.38 7.05 2nx5G1 PHE 30 HZ 0.10 -0.05 -0.27 -0.04 7.32 7.07 2nx5G1 HIS 31 H 0.33 0.28 0.29 -0.55 8.41 8.77 2nx5G1 HIS 31 HA 0.40 0.11 0.45 -0.75 4.63 4.84 2nx5G1 HIS 31 HB2 0.10 -0.05 -0.22 -0.04 3.26 3.06 2nx5G1 HIS 31 HB3 0.13 0.06 -0.17 -0.04 3.20 3.17 2nx5G1 HIS 31 HD2 0.07 0.33 -0.01 -0.04 6.97 7.31 2nx5G1 HIS 31 HE1 0.08 -0.03 0.02 -0.04 7.75 7.78 2nx5G1 PRO 32 HA -1.01 0.10 0.34 -0.51 4.44 3.36 2nx5G1 PRO 32 HB2 -0.14 -0.19 0.18 -0.04 2.28 2.09 2nx5G1 PRO 32 HB3 -0.19 0.09 0.17 -0.04 2.02 2.05 2nx5G1 PRO 32 HG2 -0.11 0.01 0.01 -0.04 2.03 1.90 2nx5G1 PRO 32 HG3 -0.07 0.04 0.11 -0.04 2.03 2.07 2nx5G1 PRO 32 HD2 0.06 0.05 0.48 -0.04 3.68 4.23 2nx5G1 PRO 32 HD3 0.06 0.22 0.23 -0.04 3.65 4.13 2nx5G1 SER 33 H -0.17 0.07 0.13 -0.55 8.46 7.95 2nx5G1 SER 33 HA -0.17 0.14 0.30 -0.75 4.49 4.01 2nx5G1 SER 33 HB2 -0.69 0.02 0.02 -0.04 3.95 3.25 2nx5G1 SER 33 HB3 -1.02 0.02 0.10 -0.04 3.93 2.99 2nx5G1 ASP 34 H -0.08 -0.01 0.07 -0.55 8.40 7.83 2nx5G1 ASP 34 HA -0.02 0.01 0.32 -0.75 4.63 4.18 2nx5G1 ASP 34 HB2 -0.08 -0.05 0.11 -0.04 2.71 2.65 2nx5G1 ASP 34 HB3 -0.06 0.06 -0.06 -0.04 2.70 2.60 2nx5G1 ILE 35 H -0.01 0.21 0.24 -0.55 8.25 8.13 2nx5G1 ILE 35 HA 0.01 0.16 0.80 -0.75 4.18 4.40 2nx5G1 ILE 35 HB -0.17 0.26 -0.28 -0.04 1.89 1.66 2nx5G1 ILE 35 HG12 -0.26 -0.09 -0.18 -0.04 1.49 0.93 2nx5G1 ILE 35 HG13 -0.11 0.01 -0.05 -0.04 1.21 1.01 2nx5G1 ILE 35 HG23 -0.06 -0.04 -0.12 -0.04 0.93 0.66 2nx5G1 ILE 35 HD13 -1.06 0.01 -0.15 -0.04 0.88 -0.35 2nx5G1 GLU 36 H -0.09 0.27 0.08 -0.55 8.60 8.32 2nx5G1 GLU 36 HA -0.09 0.20 0.95 -0.75 4.29 4.58 2nx5G1 GLU 36 HB2 -0.07 -0.12 0.33 -0.04 2.09 2.19 2nx5G1 GLU 36 HB3 -0.07 0.01 0.09 -0.04 1.99 1.99 2nx5G1 GLU 36 HG2 -0.05 0.00 -0.05 -0.04 2.34 2.19 2nx5G1 GLU 36 HG3 -0.06 -0.06 -0.29 -0.04 2.34 1.89 2nx5G1 VAL 37 H -0.28 0.23 -0.02 -0.55 8.24 7.63 2nx5G1 VAL 37 HA -0.26 0.17 0.80 -0.75 4.13 4.08 2nx5G1 VAL 37 HB -1.69 0.01 0.08 -0.04 2.12 0.47 2nx5G1 VAL 37 HG13 -0.46 0.00 -0.16 -0.04 0.97 0.32 2nx5G1 VAL 37 HG23 -0.45 -0.01 -0.14 -0.04 0.95 0.31 2nx5G1 ASP 38 H -0.14 0.61 0.31 -0.55 8.40 8.64 2nx5G1 ASP 38 HA -0.07 0.13 0.97 -0.75 4.63 4.91 2nx5G1 ASP 38 HB2 -0.05 0.09 0.06 -0.04 2.71 2.76 2nx5G1 ASP 38 HB3 -0.03 -0.02 -0.09 -0.04 2.70 2.52 2nx5G1 LEU 39 H -0.02 0.20 0.17 -0.55 8.37 8.17 2nx5G1 LEU 39 HA -0.02 0.19 0.90 -0.75 4.35 4.67 2nx5G1 LEU 39 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.67 2nx5G1 LEU 39 HB3 -0.05 0.05 -0.00 -0.04 1.64 1.59 2nx5G1 LEU 39 HG 0.01 -0.04 -0.10 -0.04 1.64 1.48 2nx5G1 LEU 39 HD13 -0.03 -0.00 -0.16 -0.04 0.93 0.70 2nx5G1 LEU 39 HD23 -0.06 0.02 -0.13 -0.04 0.89 0.67 2nx5G1 LEU 40 H 0.02 0.66 0.24 -0.55 8.37 8.74 2nx5G1 LEU 40 HA 0.02 0.27 0.75 -0.75 4.35 4.64 2nx5G1 LEU 40 HB2 0.04 -0.10 -0.16 -0.04 1.64 1.38 2nx5G1 LEU 40 HB3 0.02 -0.09 -0.34 -0.04 1.64 1.19 2nx5G1 LEU 40 HG 0.00 0.01 -0.48 -0.04 1.64 1.14 2nx5G1 LEU 40 HD13 0.01 0.00 -0.27 -0.04 0.93 0.63 2nx5G1 LEU 40 HD23 -0.00 0.05 -0.42 -0.04 0.89 0.47 2nx5G1 LYS 41 H 0.03 1.05 0.15 -0.55 8.42 9.09 2nx5G1 LYS 41 HA -0.05 0.09 0.85 -0.75 4.32 4.46 2nx5G1 LYS 41 HB2 0.16 -0.00 -0.07 -0.04 1.87 1.91 2nx5G1 LYS 41 HB3 0.04 0.09 0.12 -0.04 1.79 2.00 2nx5G1 LYS 41 HG2 -0.07 0.00 -0.17 -0.04 1.46 1.19 2nx5G1 LYS 41 HG3 -0.23 -0.04 -0.06 -0.04 1.46 1.09 2nx5G1 LYS 41 HD2 0.21 0.01 -0.04 -0.04 1.69 1.83 2nx5G1 LYS 41 HD3 0.06 0.02 -0.03 -0.04 1.68 1.70 2nx5G1 LYS 41 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2nx5G1 LYS 41 HE3 0.15 -0.03 -0.04 -0.04 2.99 3.03 2nx5G1 ASN 42 H -0.12 0.65 0.22 -0.55 8.53 8.73 2nx5G1 ASN 42 HA -0.04 0.11 0.37 -0.75 4.76 4.44 2nx5G1 ASN 42 HB2 -0.05 0.12 -0.01 -0.04 2.88 2.90 2nx5G1 ASN 42 HB3 -0.03 0.01 0.26 -0.04 2.79 2.99 2nx5G1 ASN 42 HD21 -0.10 -0.07 0.01 -0.04 7.03 6.83 2nx5G1 ASN 42 HD22 -0.09 0.06 -0.09 -0.04 7.74 7.58 2nx5G1 GLY 43 H 0.00 0.06 -0.30 -0.55 8.43 7.65 2nx5G1 GLY 43 HA2 0.01 -0.02 0.15 -0.51 4.01 3.64 2nx5G1 GLY 43 HA3 -0.00 0.14 0.41 -0.51 4.01 4.06 2nx5G1 GLU 44 H -0.00 0.31 -0.70 -0.55 8.60 7.66 2nx5G1 GLU 44 HA 0.00 0.14 0.89 -0.75 4.29 4.57 2nx5G1 GLU 44 HB2 0.00 0.14 0.08 -0.04 2.09 2.27 2nx5G1 GLU 44 HB3 0.00 0.02 0.00 -0.04 1.99 1.97 2nx5G1 GLU 44 HG2 -0.00 0.07 -0.21 -0.04 2.34 2.15 2nx5G1 GLU 44 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.25 2nx5G1 ARG 45 H 0.00 0.12 0.10 -0.55 8.46 8.13 2nx5G1 ARG 45 HA 0.00 0.15 0.40 -0.75 4.34 4.14 2nx5G1 ARG 45 HB2 -0.00 -0.01 0.08 -0.04 1.90 1.92 2nx5G1 ARG 45 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.76 2nx5G1 ARG 45 HG2 -0.01 0.07 0.08 -0.04 1.67 1.78 2nx5G1 ARG 45 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.57 2nx5G1 ARG 45 HD2 -0.00 -0.07 -0.15 -0.04 3.22 2.95 2nx5G1 ARG 45 HD3 -0.00 0.19 -0.31 -0.04 3.22 3.06 2nx5G1 ILE 46 H 0.01 0.59 0.32 -0.55 8.25 8.62 2nx5G1 ILE 46 HA 0.02 0.11 0.87 -0.75 4.18 4.42 2nx5G1 ILE 46 HB 0.01 -0.05 0.00 -0.04 1.89 1.80 2nx5G1 ILE 46 HG12 0.07 0.02 -0.14 -0.04 1.49 1.39 2nx5G1 ILE 46 HG13 0.04 0.03 -0.22 -0.04 1.21 1.02 2nx5G1 ILE 46 HG23 0.02 0.07 -0.05 -0.04 0.93 0.93 2nx5G1 ILE 46 HD13 0.07 -0.02 -0.35 -0.04 0.88 0.53 2nx5G1 GLU 47 H 0.01 0.13 0.14 -0.55 8.60 8.33 2nx5G1 GLU 47 HA 0.00 0.13 0.77 -0.75 4.29 4.44 2nx5G1 GLU 47 HB2 0.00 0.03 0.07 -0.04 2.09 2.16 2nx5G1 GLU 47 HB3 0.00 0.03 0.01 -0.04 1.99 1.99 2nx5G1 GLU 47 HG2 -0.00 -0.18 0.15 -0.04 2.34 2.27 2nx5G1 GLU 47 HG3 -0.00 0.04 0.07 -0.04 2.34 2.41 2nx5G1 LYS 48 H -0.00 0.12 0.15 -0.55 8.42 8.14 2nx5G1 LYS 48 HA -0.01 0.03 0.30 -0.75 4.32 3.89 2nx5G1 LYS 48 HB2 -0.00 -0.06 -0.21 -0.04 1.87 1.55 2nx5G1 LYS 48 HB3 -0.01 0.12 0.29 -0.04 1.79 2.15 2nx5G1 LYS 48 HG2 -0.01 -0.01 0.12 -0.04 1.46 1.51 2nx5G1 LYS 48 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.47 2nx5G1 LYS 48 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2nx5G1 LYS 48 HD3 -0.00 0.00 0.05 -0.04 1.68 1.70 2nx5G1 LYS 48 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 2nx5G1 LYS 48 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 2nx5G1 VAL 49 H -0.00 0.04 -0.05 -0.55 8.24 7.69 2nx5G1 VAL 49 HA -0.03 0.12 0.57 -0.75 4.13 4.03 2nx5G1 VAL 49 HB 0.06 -0.03 0.16 -0.04 2.12 2.26 2nx5G1 VAL 49 HG13 0.17 0.03 -0.10 -0.04 0.97 1.03 2nx5G1 VAL 49 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.81 2nx5G1 GLU 50 H -0.22 0.49 0.39 -0.55 8.60 8.72 2nx5G1 GLU 50 HA -0.10 0.06 0.58 -0.75 4.29 4.07 2nx5G1 GLU 50 HB2 -1.26 0.09 0.19 -0.04 2.09 1.07 2nx5G1 GLU 50 HB3 -0.60 -0.06 0.13 -0.04 1.99 1.42 2nx5G1 GLU 50 HG2 -0.22 0.08 0.11 -0.04 2.34 2.26 2nx5G1 GLU 50 HG3 -0.42 -0.06 0.07 -0.04 2.34 1.89 2nx5G1 HIS 51 H -0.23 0.22 0.18 -0.55 8.41 8.04 2nx5G1 HIS 51 HA -0.34 0.17 0.54 -0.75 4.63 4.25 2nx5G1 HIS 51 HB2 -0.94 0.00 -0.01 -0.04 3.26 2.27 2nx5G1 HIS 51 HB3 -1.19 0.12 -0.12 -0.04 3.20 1.97 2nx5G1 HIS 51 HD2 -0.14 0.04 -0.10 -0.04 6.97 6.73 2nx5G1 HIS 51 HE1 -0.07 -0.02 0.02 -0.04 7.75 7.64 2nx5G1 SER 52 H 0.03 0.18 0.10 -0.55 8.46 8.23 2nx5G1 SER 52 HA -0.02 0.04 0.53 -0.75 4.49 4.29 2nx5G1 SER 52 HB2 0.08 0.06 0.12 -0.04 3.95 4.17 2nx5G1 SER 52 HB3 0.12 0.05 0.16 -0.04 3.93 4.23 2nx5G1 ASP 53 H -0.03 0.06 0.17 -0.55 8.40 8.05 2nx5G1 ASP 53 HA -0.05 0.03 0.44 -0.75 4.63 4.29 2nx5G1 ASP 53 HB2 -0.01 -0.01 0.05 -0.04 2.71 2.70 2nx5G1 ASP 53 HB3 -0.01 0.05 0.06 -0.04 2.70 2.77 2nx5G1 LEU 54 H 0.03 0.05 0.19 -0.55 8.37 8.09 2nx5G1 LEU 54 HA 0.04 0.10 0.52 -0.75 4.35 4.25 2nx5G1 LEU 54 HB2 0.03 -0.01 0.17 -0.04 1.64 1.79 2nx5G1 LEU 54 HB3 0.07 -0.05 0.17 -0.04 1.64 1.79 2nx5G1 LEU 54 HG 0.22 0.10 -0.11 -0.04 1.64 1.81 2nx5G1 LEU 54 HD13 -0.19 0.00 0.03 -0.04 0.93 0.73 2nx5G1 LEU 54 HD23 -0.17 -0.02 -0.01 -0.04 0.89 0.65 2nx5G1 SER 55 H -0.13 0.33 0.40 -0.55 8.46 8.51 2nx5G1 SER 55 HA 0.02 0.10 0.70 -0.75 4.49 4.56 2nx5G1 SER 55 HB2 -0.16 0.07 -0.11 -0.04 3.95 3.72 2nx5G1 SER 55 HB3 -0.82 0.00 0.04 -0.04 3.93 3.11 2nx5G1 PHE 56 H -0.42 0.20 0.16 -0.55 8.34 7.73 2nx5G1 PHE 56 HA -0.05 0.13 0.61 -0.75 4.62 4.56 2nx5G1 PHE 56 HB2 -0.22 -0.02 -0.25 -0.04 3.15 2.62 2nx5G1 PHE 56 HB3 -0.47 0.04 -0.19 -0.04 3.06 2.40 2nx5G1 PHE 56 HD2 0.04 0.03 -0.27 -0.04 7.28 7.04 2nx5G1 PHE 56 HE2 0.18 0.00 -0.08 -0.04 7.38 7.44 2nx5G1 PHE 56 HZ 0.18 -0.02 -0.05 -0.04 7.32 7.39 2nx5G1 SER 57 H 0.17 0.36 0.01 -0.55 8.46 8.45 2nx5G1 SER 57 HA -0.02 0.23 0.90 -0.75 4.49 4.84 2nx5G1 SER 57 HB2 -0.03 -0.10 0.11 -0.04 3.95 3.88 2nx5G1 SER 57 HB3 0.07 0.08 -0.10 -0.04 3.93 3.94 2nx5G1 LYS 58 H -0.11 0.18 0.13 -0.55 8.42 8.06 2nx5G1 LYS 58 HA -0.30 0.09 0.31 -0.75 4.32 3.67 2nx5G1 LYS 58 HB2 -0.14 -0.01 0.07 -0.04 1.87 1.74 2nx5G1 LYS 58 HB3 -0.19 0.05 0.06 -0.04 1.79 1.67 2nx5G1 LYS 58 HG2 -0.11 -0.06 0.14 -0.04 1.46 1.40 2nx5G1 LYS 58 HG3 -0.10 0.03 0.06 -0.04 1.46 1.41 2nx5G1 LYS 58 HD2 -0.15 0.01 0.05 -0.04 1.69 1.56 2nx5G1 LYS 58 HD3 -0.10 0.02 0.03 -0.04 1.68 1.59 2nx5G1 LYS 58 HE2 -0.08 0.00 0.02 -0.04 2.99 2.89 2nx5G1 LYS 58 HE3 -0.11 0.01 0.02 -0.04 2.99 2.87 2nx5G1 ASP 59 H -0.16 0.02 -0.34 -0.55 8.40 7.38 2nx5G1 ASP 59 HA -0.35 0.21 0.63 -0.75 4.63 4.37 2nx5G1 ASP 59 HB2 -0.05 0.07 0.14 -0.04 2.71 2.83 2nx5G1 ASP 59 HB3 -0.09 -0.01 0.03 -0.04 2.70 2.58 2nx5G1 TRP 60 H -0.25 0.70 -0.33 -0.55 7.97 7.54 2nx5G1 TRP 60 HA -0.14 0.04 0.26 -0.75 4.62 4.03 2nx5G1 TRP 60 HB2 -0.23 0.29 0.21 -0.04 3.23 3.45 2nx5G1 TRP 60 HB3 -0.41 -0.06 0.05 -0.04 3.23 2.77 2nx5G1 TRP 60 HD1 -0.11 0.06 -0.13 -0.04 7.22 7.00 2nx5G1 TRP 60 HE1 -0.05 -0.03 -0.03 -0.04 10.20 10.04 2nx5G1 TRP 60 HE3 -0.38 -0.02 -0.00 -0.04 7.59 7.15 2nx5G1 TRP 60 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.34 2nx5G1 TRP 60 HZ3 0.10 -0.03 -0.04 -0.04 7.13 7.11 2nx5G1 TRP 60 HH2 0.03 -0.03 -0.02 -0.04 7.19 7.13 2nx5G1 SER 61 H -0.00 0.01 -0.56 -0.55 8.46 7.36 2nx5G1 SER 61 HA -0.07 0.20 0.28 -0.75 4.49 4.15 2nx5G1 SER 61 HB2 -0.06 -0.12 -0.12 -0.04 3.95 3.61 2nx5G1 SER 61 HB3 0.01 0.10 -0.17 -0.04 3.93 3.83 2nx5G1 PHE 62 H -0.18 0.53 0.31 -0.55 8.34 8.45 2nx5G1 PHE 62 HA -0.03 0.16 0.77 -0.75 4.62 4.77 2nx5G1 PHE 62 HB2 -0.78 0.06 0.09 -0.04 3.15 2.48 2nx5G1 PHE 62 HB3 -0.18 0.01 0.15 -0.04 3.06 3.00 2nx5G1 PHE 62 HD2 0.07 0.20 -0.03 -0.04 7.28 7.47 2nx5G1 PHE 62 HE2 -0.02 -0.06 -0.05 -0.04 7.38 7.20 2nx5G1 PHE 62 HZ -0.03 -0.04 -0.00 -0.04 7.32 7.21 2nx5G1 TYR 63 H -0.09 0.52 0.32 -0.55 8.29 8.48 2nx5G1 TYR 63 HA 0.03 0.22 0.67 -0.75 4.56 4.72 2nx5G1 TYR 63 HB2 -0.19 0.07 0.12 -0.04 3.06 3.02 2nx5G1 TYR 63 HB3 -0.08 -0.07 -0.11 -0.04 2.98 2.69 2nx5G1 TYR 63 HD2 0.19 -0.01 -0.38 -0.04 7.15 6.91 2nx5G1 TYR 63 HE2 0.08 0.07 -0.15 -0.04 6.85 6.81 2nx5G1 LEU 64 H 0.33 0.73 0.37 -0.55 8.37 9.25 2nx5G1 LEU 64 HA 0.29 0.14 0.77 -0.75 4.35 4.80 2nx5G1 LEU 64 HB2 0.49 -0.03 0.03 -0.04 1.64 2.08 2nx5G1 LEU 64 HB3 0.39 -0.02 -0.02 -0.04 1.64 1.94 2nx5G1 LEU 64 HG 0.34 -0.04 -0.57 -0.04 1.64 1.33 2nx5G1 LEU 64 HD13 0.39 -0.01 -0.09 -0.04 0.93 1.18 2nx5G1 LEU 64 HD23 0.13 0.03 -0.03 -0.04 0.89 0.98 2nx5G1 LEU 65 H 0.29 0.14 0.12 -0.55 8.37 8.37 2nx5G1 LEU 65 HA 0.44 0.26 0.95 -0.75 4.35 5.25 2nx5G1 LEU 65 HB2 0.28 0.02 -0.05 -0.04 1.64 1.86 2nx5G1 LEU 65 HB3 0.18 -0.07 0.16 -0.04 1.64 1.87 2nx5G1 LEU 65 HG 0.12 0.04 -0.36 -0.04 1.64 1.41 2nx5G1 LEU 65 HD13 0.03 0.01 -0.15 -0.04 0.93 0.79 2nx5G1 LEU 65 HD23 -0.21 -0.01 -0.10 -0.04 0.89 0.53 2nx5G1 TYR 66 H 0.51 0.50 0.13 -0.55 8.29 8.88 2nx5G1 TYR 66 HA 0.16 0.29 0.84 -0.75 4.56 5.09 2nx5G1 TYR 66 HB2 0.07 0.03 0.16 -0.04 3.06 3.29 2nx5G1 TYR 66 HB3 0.03 0.01 0.00 -0.04 2.98 2.99 2nx5G1 TYR 66 HD2 0.07 0.00 -0.09 -0.04 7.15 7.08 2nx5G1 TYR 66 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.77 2nx5G1 TYR 67 H -0.07 0.42 0.17 -0.55 8.29 8.27 2nx5G1 TYR 67 HA -0.02 0.32 0.75 -0.75 4.56 4.86 2nx5G1 TYR 67 HB2 0.03 -0.04 -0.12 -0.04 3.06 2.89 2nx5G1 TYR 67 HB3 -0.03 0.02 -0.36 -0.04 2.98 2.56 2nx5G1 TYR 67 HD2 0.10 0.06 -0.34 -0.04 7.15 6.93 2nx5G1 TYR 67 HE2 -0.07 -0.00 -0.11 -0.04 6.85 6.63 2nx5G1 THR 68 H 0.07 0.44 0.29 -0.55 8.28 8.53 2nx5G1 THR 68 HA 0.06 0.07 0.45 -0.75 4.39 4.21 2nx5G1 THR 68 HB -0.04 0.02 -0.00 -0.04 4.32 4.26 2nx5G1 THR 68 HG23 -0.05 0.01 -0.17 -0.04 1.22 0.96 2nx5G1 GLU 69 H 0.01 0.15 0.18 -0.55 8.60 8.39 2nx5G1 GLU 69 HA -0.45 0.12 0.80 -0.75 4.29 4.00 2nx5G1 GLU 69 HB2 -0.62 -0.05 0.11 -0.04 2.09 1.49 2nx5G1 GLU 69 HB3 -0.19 -0.01 0.17 -0.04 1.99 1.91 2nx5G1 GLU 69 HG2 -0.28 -0.03 -0.13 -0.04 2.34 1.85 2nx5G1 GLU 69 HG3 -0.69 0.25 0.07 -0.04 2.34 1.93 2nx5G1 PHE 70 H -0.00 0.84 0.48 -0.55 8.34 9.10 2nx5G1 PHE 70 HA -0.15 0.14 0.84 -0.75 4.62 4.70 2nx5G1 PHE 70 HB2 -0.32 -0.01 -0.02 -0.04 3.15 2.76 2nx5G1 PHE 70 HB3 -0.31 0.05 -0.27 -0.04 3.06 2.49 2nx5G1 PHE 70 HD2 -0.79 0.02 -0.26 -0.04 7.28 6.21 2nx5G1 PHE 70 HE2 -0.62 0.00 -0.34 -0.04 7.38 6.38 2nx5G1 PHE 70 HZ -1.02 -0.00 -0.16 -0.04 7.32 6.10 2nx5G1 THR 71 H -0.06 0.19 0.10 -0.55 8.28 7.96 2nx5G1 THR 71 HA -0.40 0.37 0.93 -0.75 4.39 4.54 2nx5G1 THR 71 HB -0.05 -0.07 0.11 -0.04 4.32 4.27 2nx5G1 THR 71 HG23 -0.06 0.04 -0.27 -0.04 1.22 0.89 2nx5G1 PRO 72 HA 0.34 0.06 0.46 -0.51 4.44 4.79 2nx5G1 PRO 72 HB2 0.24 -0.01 -0.16 -0.04 2.28 2.31 2nx5G1 PRO 72 HB3 0.58 0.03 -0.02 -0.04 2.02 2.57 2nx5G1 PRO 72 HG2 -0.06 -0.00 -0.08 -0.04 2.03 1.85 2nx5G1 PRO 72 HG3 -0.85 0.01 -0.09 -0.04 2.03 1.06 2nx5G1 PRO 72 HD2 -0.19 0.18 0.16 -0.04 3.68 3.78 2nx5G1 PRO 72 HD3 -0.64 0.26 0.23 -0.04 3.65 3.46 2nx5G1 THR 73 H 0.30 0.27 0.23 -0.55 8.28 8.53 2nx5G1 THR 73 HA 0.09 0.16 0.71 -0.75 4.39 4.59 2nx5G1 THR 73 HB 0.06 -0.14 0.22 -0.04 4.32 4.41 2nx5G1 THR 73 HG23 0.05 0.05 -0.11 -0.04 1.22 1.17 2nx5G1 GLU 74 H 0.05 0.15 0.16 -0.55 8.60 8.41 2nx5G1 GLU 74 HA 0.04 0.16 0.54 -0.75 4.29 4.28 2nx5G1 GLU 74 HB2 0.02 -0.03 0.08 -0.04 2.09 2.13 2nx5G1 GLU 74 HB3 0.02 0.06 0.08 -0.04 1.99 2.10 2nx5G1 GLU 74 HG2 0.02 0.05 0.03 -0.04 2.34 2.39 2nx5G1 GLU 74 HG3 0.03 -0.07 0.02 -0.04 2.34 2.27 2nx5G1 LYS 75 H 0.04 -0.08 -0.14 -0.55 8.42 7.68 2nx5G1 LYS 75 HA 0.01 0.16 0.56 -0.75 4.32 4.31 2nx5G1 LYS 75 HB2 0.02 -0.07 0.10 -0.04 1.87 1.88 2nx5G1 LYS 75 HB3 0.01 0.05 0.01 -0.04 1.79 1.81 2nx5G1 LYS 75 HG2 0.01 0.06 -0.01 -0.04 1.46 1.48 2nx5G1 LYS 75 HG3 0.02 -0.13 0.04 -0.04 1.46 1.36 2nx5G1 LYS 75 HD2 0.02 -0.01 0.03 -0.04 1.69 1.68 2nx5G1 LYS 75 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 2nx5G1 LYS 75 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 2nx5G1 LYS 75 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2nx5G1 ASP 76 H 0.05 -0.07 -0.05 -0.55 8.40 7.78 2nx5G1 ASP 76 HA -0.09 0.04 0.36 -0.75 4.63 4.19 2nx5G1 ASP 76 HB2 0.09 -0.10 0.14 -0.04 2.71 2.80 2nx5G1 ASP 76 HB3 -0.37 0.03 -0.08 -0.04 2.70 2.24 2nx5G1 GLU 77 H -0.16 0.14 0.21 -0.55 8.60 8.25 2nx5G1 GLU 77 HA 0.12 0.17 0.89 -0.75 4.29 4.70 2nx5G1 GLU 77 HB2 0.02 0.11 0.02 -0.04 2.09 2.20 2nx5G1 GLU 77 HB3 -0.02 -0.02 0.18 -0.04 1.99 2.09 2nx5G1 GLU 77 HG2 0.05 -0.02 -0.37 -0.04 2.34 1.96 2nx5G1 GLU 77 HG3 0.06 0.05 -0.00 -0.04 2.34 2.40 2nx5G1 TYR 78 H 0.51 0.21 0.19 -0.55 8.29 8.64 2nx5G1 TYR 78 HA 0.08 0.15 0.89 -0.75 4.56 4.94 2nx5G1 TYR 78 HB2 0.19 -0.03 0.05 -0.04 3.06 3.23 2nx5G1 TYR 78 HB3 -0.11 0.10 0.13 -0.04 2.98 3.06 2nx5G1 TYR 78 HD2 0.28 0.10 -0.03 -0.04 7.15 7.46 2nx5G1 TYR 78 HE2 0.24 -0.01 -0.09 -0.04 6.85 6.95 2nx5G1 ALA 79 H 0.15 0.59 0.37 -0.55 8.40 8.97 2nx5G1 ALA 79 HA 0.16 0.09 0.74 -0.75 4.34 4.57 2nx5G1 ALA 79 HB3 0.07 -0.00 -0.15 -0.04 1.41 1.29 2nx5G1 CYS 80 H 0.06 0.74 0.31 -0.55 8.50 9.06 2nx5G1 CYS 80 HA -0.00 0.20 0.84 -0.75 4.58 4.85 2nx5G1 CYS 80 HB2 0.00 -0.01 -0.08 -0.04 2.97 2.84 2nx5G1 CYS 80 HB3 0.03 -0.01 0.06 -0.04 2.97 3.01 2nx5G1 ARG 81 H -0.03 0.71 0.29 -0.55 8.46 8.88 2nx5G1 ARG 81 HA -0.02 0.41 1.14 -0.75 4.34 5.12 2nx5G1 ARG 81 HB2 -0.01 -0.09 -0.17 -0.04 1.90 1.60 2nx5G1 ARG 81 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.69 2nx5G1 ARG 81 HG2 -0.03 -0.01 -0.36 -0.04 1.67 1.23 2nx5G1 ARG 81 HG3 -0.01 0.05 -0.55 -0.04 1.67 1.12 2nx5G1 ARG 81 HD2 -0.01 0.02 -0.21 -0.04 3.22 2.98 2nx5G1 ARG 81 HD3 -0.01 -0.03 -0.19 -0.04 3.22 2.95 2nx5G1 VAL 82 H -0.04 0.60 0.31 -0.55 8.24 8.56 2nx5G1 VAL 82 HA -0.10 0.65 1.07 -0.75 4.13 4.99 2nx5G1 VAL 82 HB -0.09 0.01 -0.03 -0.04 2.12 1.98 2nx5G1 VAL 82 HG13 -0.19 -0.02 -0.30 -0.04 0.97 0.41 2nx5G1 VAL 82 HG23 -0.12 -0.03 -0.30 -0.04 0.95 0.47 2nx5G1 ASN 83 H -0.08 0.34 0.24 -0.55 8.53 8.49 2nx5G1 ASN 83 HA -0.02 0.11 0.86 -0.75 4.76 4.95 2nx5G1 ASN 83 HB2 -0.03 -0.07 -0.11 -0.04 2.88 2.63 2nx5G1 ASN 83 HB3 -0.04 -0.01 0.06 -0.04 2.79 2.76 2nx5G1 ASN 83 HD21 -0.02 0.16 -0.20 -0.04 7.03 6.93 2nx5G1 ASN 83 HD22 -0.03 -0.07 -0.10 -0.04 7.74 7.50 2nx5G1 HIS 84 H 0.05 0.13 0.09 -0.55 8.41 8.14 2nx5G1 HIS 84 HA -0.10 0.24 0.85 -0.75 4.63 4.87 2nx5G1 HIS 84 HB2 -0.14 0.02 0.00 -0.04 3.26 3.11 2nx5G1 HIS 84 HB3 -0.05 -0.14 0.06 -0.04 3.20 3.03 2nx5G1 HIS 84 HD2 -0.23 -0.04 0.08 -0.04 6.97 6.73 2nx5G1 HIS 84 HE1 0.15 0.05 -0.54 -0.04 7.75 7.37 2nx5G1 VAL 85 H -0.77 0.23 0.12 -0.55 8.24 7.28 2nx5G1 VAL 85 HA -0.11 0.13 0.51 -0.75 4.13 3.91 2nx5G1 VAL 85 HB -0.25 -0.01 0.11 -0.04 2.12 1.93 2nx5G1 VAL 85 HG13 -0.25 0.01 0.02 -0.04 0.97 0.71 2nx5G1 VAL 85 HG23 -0.06 0.01 0.01 -0.04 0.95 0.86 2nx5G1 THR 86 H 0.13 -0.01 -0.24 -0.55 8.28 7.61 2nx5G1 THR 86 HA 0.06 0.12 0.31 -0.75 4.39 4.12 2nx5G1 THR 86 HB 0.09 -0.01 -0.07 -0.04 4.32 4.29 2nx5G1 THR 86 HG23 0.17 -0.01 -0.24 -0.04 1.22 1.10 2nx5G1 LEU 87 H 0.05 0.07 -0.40 -0.55 8.37 7.54 2nx5G1 LEU 87 HA 0.02 0.09 0.66 -0.75 4.35 4.37 2nx5G1 LEU 87 HB2 0.02 -0.07 0.02 -0.04 1.64 1.57 2nx5G1 LEU 87 HB3 0.01 0.15 -0.06 -0.04 1.64 1.70 2nx5G1 LEU 87 HG 0.03 -0.07 -0.05 -0.04 1.64 1.51 2nx5G1 LEU 87 HD13 -0.00 -0.06 0.11 -0.04 0.93 0.93 2nx5G1 LEU 87 HD23 0.01 0.03 0.03 -0.04 0.89 0.92 2nx5G1 SER 88 H 0.01 0.05 0.14 -0.55 8.46 8.12 2nx5G1 SER 88 HA -0.00 0.15 0.63 -0.75 4.49 4.52 2nx5G1 SER 88 HB2 0.00 -0.10 0.18 -0.04 3.95 3.99 2nx5G1 SER 88 HB3 0.00 0.00 0.04 -0.04 3.93 3.93 2nx5G1 GLN 89 H 0.00 0.07 0.11 -0.55 8.47 8.10 2nx5G1 GLN 89 HA -0.01 0.25 0.79 -0.75 4.36 4.63 2nx5G1 GLN 89 HB2 -0.01 0.05 0.10 -0.04 2.15 2.25 2nx5G1 GLN 89 HB3 -0.00 -0.02 -0.04 -0.04 2.02 1.91 2nx5G1 GLN 89 HG2 0.00 -0.09 0.01 -0.04 2.40 2.28 2nx5G1 GLN 89 HG3 -0.00 0.07 -0.22 -0.04 2.39 2.21 2nx5G1 GLN 89 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2nx5G1 GLN 89 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 2nx5G1 PRO 90 HA -0.02 0.06 0.38 -0.51 4.44 4.35 2nx5G1 PRO 90 HB2 -0.01 -0.01 -0.05 -0.04 2.28 2.16 2nx5G1 PRO 90 HB3 -0.02 0.02 -0.14 -0.04 2.02 1.84 2nx5G1 PRO 90 HG2 -0.02 0.03 0.01 -0.04 2.03 2.01 2nx5G1 PRO 90 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.01 2nx5G1 PRO 90 HD2 -0.01 0.08 0.14 -0.04 3.68 3.85 2nx5G1 PRO 90 HD3 -0.01 0.18 0.16 -0.04 3.65 3.93 2nx5G1 LYS 91 H -0.02 0.53 0.34 -0.55 8.42 8.72 2nx5G1 LYS 91 HA 0.00 0.09 0.78 -0.75 4.32 4.44 2nx5G1 LYS 91 HB2 0.00 0.02 0.14 -0.04 1.87 1.98 2nx5G1 LYS 91 HB3 -0.01 0.02 0.21 -0.04 1.79 1.97 2nx5G1 LYS 91 HG2 0.01 -0.01 -0.25 -0.04 1.46 1.16 2nx5G1 LYS 91 HG3 0.01 -0.01 0.04 -0.04 1.46 1.47 2nx5G1 LYS 91 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2nx5G1 LYS 91 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 2nx5G1 LYS 91 HE2 0.01 -0.01 0.02 -0.04 2.99 2.98 2nx5G1 LYS 91 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 2nx5G1 ILE 92 H 0.01 0.19 0.19 -0.55 8.25 8.09 2nx5G1 ILE 92 HA 0.01 0.23 0.95 -0.75 4.18 4.62 2nx5G1 ILE 92 HB 0.01 -0.01 0.12 -0.04 1.89 1.97 2nx5G1 ILE 92 HG12 0.01 -0.01 -0.17 -0.04 1.49 1.28 2nx5G1 ILE 92 HG13 0.00 0.03 -0.23 -0.04 1.21 0.98 2nx5G1 ILE 92 HG23 0.03 -0.03 -0.26 -0.04 0.93 0.63 2nx5G1 ILE 92 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.77 2nx5G1 VAL 93 H 0.03 0.88 0.36 -0.55 8.24 8.97 2nx5G1 VAL 93 HA 0.05 0.12 0.90 -0.75 4.13 4.44 2nx5G1 VAL 93 HB 0.06 -0.01 0.08 -0.04 2.12 2.21 2nx5G1 VAL 93 HG13 0.09 0.02 -0.09 -0.04 0.97 0.95 2nx5G1 VAL 93 HG23 0.04 0.00 -0.14 -0.04 0.95 0.81 2nx5G1 LYS 94 H 0.07 0.15 0.12 -0.55 8.42 8.20 2nx5G1 LYS 94 HA 0.13 0.05 0.64 -0.75 4.32 4.38 2nx5G1 LYS 94 HB2 0.06 -0.01 0.00 -0.04 1.87 1.88 2nx5G1 LYS 94 HB3 0.09 0.09 0.06 -0.04 1.79 1.99 2nx5G1 LYS 94 HG2 0.06 0.00 -0.08 -0.04 1.46 1.40 2nx5G1 LYS 94 HG3 0.05 -0.03 -0.04 -0.04 1.46 1.40 2nx5G1 LYS 94 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 2nx5G1 LYS 94 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 2nx5G1 LYS 94 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.91 2nx5G1 LYS 94 HE3 0.02 0.02 -0.02 -0.04 2.99 2.98 2nx5G1 TRP 95 H 0.32 0.55 0.26 -0.55 7.97 8.55 2nx5G1 TRP 95 HA 0.07 0.15 0.75 -0.75 4.62 4.84 2nx5G1 TRP 95 HB2 0.05 -0.00 -0.17 -0.04 3.23 3.06 2nx5G1 TRP 95 HB3 0.13 -0.01 0.04 -0.04 3.23 3.35 2nx5G1 TRP 95 HD1 0.09 0.15 -0.31 -0.04 7.22 7.11 2nx5G1 TRP 95 HE1 0.13 0.01 -0.16 -0.04 10.20 10.13 2nx5G1 TRP 95 HE3 0.36 -0.11 -0.00 -0.04 7.59 7.80 2nx5G1 TRP 95 HZ2 0.22 0.03 -0.05 -0.04 7.44 7.60 2nx5G1 TRP 95 HZ3 0.48 0.04 -0.03 -0.04 7.13 7.58 2nx5G1 TRP 95 HH2 0.24 -0.00 -0.08 -0.04 7.19 7.30 2nx5G1 ASP 96 H -0.10 0.31 0.13 -0.55 8.40 8.20 2nx5G1 ASP 96 HA -0.51 0.14 0.75 -0.75 4.63 4.26 2nx5G1 ASP 96 HB2 -0.12 0.09 -0.04 -0.04 2.71 2.60 2nx5G1 ASP 96 HB3 -0.08 0.04 0.07 -0.04 2.70 2.69 2nx5G1 ARG 97 H -0.72 0.21 0.07 -0.55 8.46 7.47 2nx5G1 ARG 97 HA -0.20 0.07 0.24 -0.75 4.34 3.70 2nx5G1 ARG 97 HB2 -0.01 0.02 0.15 -0.04 1.90 2.01 2nx5G1 ARG 97 HB3 -0.50 0.00 0.09 -0.04 1.80 1.36 2nx5G1 ARG 97 HG2 -0.28 -0.05 0.07 -0.04 1.67 1.37 2nx5G1 ARG 97 HG3 -0.11 0.04 -0.12 -0.04 1.67 1.44 2nx5G1 ARG 97 HD2 -0.06 0.00 -0.02 -0.04 3.22 3.10 2nx5G1 ARG 97 HD3 -0.02 0.08 -0.00 -0.04 3.22 3.24 2nx5G1 ASP 98 H -0.14 0.00 -0.57 -0.55 8.40 7.14 2nx5G1 ASP 98 HA 0.00 0.21 0.85 -0.75 4.63 4.94 2nx5G1 ASP 98 HB2 -0.05 -0.03 0.04 -0.04 2.71 2.63 2nx5G1 ASP 98 HB3 -0.02 0.02 0.18 -0.04 2.70 2.84 2nx5G1 MET 99 H 0.02 0.42 -0.21 -0.55 8.47 8.16 2nx5G1 MET 99 HA 0.03 0.21 0.72 -0.75 4.52 4.72 2nx5G1 MET 99 HB2 0.07 0.09 0.18 -0.04 2.15 2.44 2nx5G1 MET 99 HB3 0.06 0.01 0.12 -0.04 2.03 2.18 2nx5G1 MET 99 HG2 -0.03 -0.16 -0.30 -0.04 2.63 2.10 2nx5G1 MET 99 HG3 0.01 -0.01 -0.01 -0.04 2.56 2.51 2nx5G1 MET 99 HE3 0.02 -0.01 0.04 -0.04 2.10 2.11