============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 11 0.840 57.112 56.913 37.049 -99.200 -91.000 HIS 32 0.900 50.340 72.090 7.114 -99.200 -91.000 TYR 38 0.840 47.399 72.304 11.670 -99.200 -91.000 TRP 41 1.040 49.454 69.003 24.851 -99.200 -91.000 TRP6 41 1.020 51.217 67.771 25.836 -99.200 -91.000 TYR 42 0.840 45.425 63.371 19.997 -99.200 -91.000 TYR 55 0.840 41.348 72.748 18.294 -99.200 -91.000 PHE 61 1.000 37.266 67.808 19.862 -99.200 -91.000 PHE 68 1.000 42.356 67.846 31.438 -99.200 -91.000 PHE 77 1.000 55.074 73.233 20.865 -99.200 -91.000 TYR 92 0.840 46.628 63.353 30.601 -99.200 -91.000 TYR 93 0.840 50.094 58.251 24.137 -99.200 -91.000 PHE 95 1.000 49.293 63.959 15.702 -99.200 -91.000 HIS 99 0.900 57.074 70.403 9.480 -99.200 -91.000 PHE 100 1.000 53.646 61.064 5.880 -99.200 -91.000 PHE 104 1.000 50.397 59.906 17.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n4xM1 MET 0 HA -0.05 -0.03 0.14 -0.75 4.52 3.82 1n4xM1 MET 0 HB2 -0.00 -0.00 0.03 -0.04 2.15 2.14 1n4xM1 MET 0 HB3 -0.01 -0.02 -0.03 -0.04 2.03 1.94 1n4xM1 MET 0 HG2 -0.01 0.01 -0.24 -0.04 2.63 2.35 1n4xM1 MET 0 HG3 0.00 -0.01 -0.06 -0.04 2.56 2.45 1n4xM1 MET 0 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 1n4xM1 ASP 1 H -0.03 0.10 -0.14 -0.55 8.40 7.78 1n4xM1 ASP 1 HA -0.01 0.03 0.32 -0.75 4.63 4.22 1n4xM1 ASP 1 HB2 -0.01 0.32 0.06 -0.04 2.71 3.03 1n4xM1 ASP 1 HB3 -0.02 -0.05 -0.09 -0.04 2.70 2.50 1n4xM1 ILE 2 H -0.04 0.29 0.01 -0.55 8.25 7.97 1n4xM1 ILE 2 HA -0.01 0.09 0.67 -0.75 4.18 4.18 1n4xM1 ILE 2 HB -0.04 0.06 0.10 -0.04 1.89 1.96 1n4xM1 ILE 2 HG12 -0.01 -0.00 -0.10 -0.04 1.49 1.34 1n4xM1 ILE 2 HG13 -0.01 0.02 -0.14 -0.04 1.21 1.04 1n4xM1 ILE 2 HG23 -0.00 -0.03 -0.20 -0.04 0.93 0.66 1n4xM1 ILE 2 HD13 0.10 0.02 -0.12 -0.04 0.88 0.83 1n4xM1 LEU 3 H 0.00 0.18 0.15 -0.55 8.37 8.16 1n4xM1 LEU 3 HA 0.01 0.13 0.59 -0.75 4.35 4.33 1n4xM1 MET 4 H 0.02 0.28 0.09 -0.55 8.47 8.32 1n4xM1 MET 4 HA 0.02 0.23 0.72 -0.75 4.52 4.74 1n4xM1 MET 4 HB2 0.04 0.13 -0.31 -0.04 2.15 1.96 1n4xM1 MET 4 HB3 -0.01 -0.06 -0.23 -0.04 2.03 1.69 1n4xM1 MET 4 HG2 -0.06 0.10 -0.30 -0.04 2.63 2.34 1n4xM1 MET 4 HG3 -0.11 0.06 -0.41 -0.04 2.56 2.06 1n4xM1 MET 4 HE3 -0.21 -0.02 -0.32 -0.04 2.10 1.51 1n4xM1 THR 5 H 0.06 0.75 0.22 -0.55 8.28 8.76 1n4xM1 THR 5 HA 0.07 0.09 0.79 -0.75 4.39 4.59 1n4xM1 THR 5 HB 0.06 -0.02 0.20 -0.04 4.32 4.52 1n4xM1 THR 5 HG23 0.05 0.01 -0.10 -0.04 1.22 1.14 1n4xM1 GLN 6 H 0.10 0.14 0.26 -0.55 8.47 8.42 1n4xM1 GLN 6 HA 0.16 0.34 0.99 -0.75 4.36 5.09 1n4xM1 GLN 6 HB2 0.15 -0.15 0.08 -0.04 2.15 2.19 1n4xM1 GLN 6 HB3 0.15 -0.04 0.12 -0.04 2.02 2.21 1n4xM1 GLN 6 HG2 0.22 0.16 -0.23 -0.04 2.40 2.51 1n4xM1 GLN 6 HG3 0.32 0.13 0.00 -0.04 2.39 2.80 1n4xM1 GLN 6 HE21 0.24 0.44 -0.22 -0.04 6.97 7.39 1n4xM1 GLN 6 HE22 0.28 0.09 -0.27 -0.04 7.69 7.75 1n4xM1 THR 7 H 0.14 0.53 0.28 -0.55 8.28 8.68 1n4xM1 THR 7 HA 0.07 0.13 0.67 -0.75 4.39 4.51 1n4xM1 THR 7 HB 0.03 -0.03 0.07 -0.04 4.32 4.35 1n4xM1 THR 7 HG23 0.06 -0.01 -0.31 -0.04 1.22 0.92 1n4xM1 PRO 8 HA 0.01 0.04 0.41 -0.51 4.44 4.40 1n4xM1 PRO 8 HB2 -0.12 0.04 0.15 -0.04 2.28 2.31 1n4xM1 PRO 8 HB3 -0.06 0.01 0.15 -0.04 2.02 2.08 1n4xM1 PRO 8 HG2 -0.05 -0.01 -0.24 -0.04 2.03 1.68 1n4xM1 PRO 8 HG3 -0.09 0.06 0.06 -0.04 2.03 2.02 1n4xM1 PRO 8 HD2 -0.01 0.13 0.47 -0.04 3.68 4.22 1n4xM1 PRO 8 HD3 -0.02 0.10 0.21 -0.04 3.65 3.89 1n4xM1 LEU 9 H 0.04 0.10 0.21 -0.55 8.37 8.17 1n4xM1 LEU 9 HA 0.10 0.27 0.55 -0.75 4.35 4.53 1n4xM1 LEU 9 HB2 0.30 -0.02 0.11 -0.04 1.64 1.99 1n4xM1 LEU 9 HB3 0.15 0.05 0.14 -0.04 1.64 1.93 1n4xM1 LEU 9 HG 0.09 -0.08 0.18 -0.04 1.64 1.78 1n4xM1 LEU 9 HD13 0.10 0.00 0.06 -0.04 0.93 1.05 1n4xM1 LEU 9 HD23 0.08 0.02 0.05 -0.04 0.89 0.99 1n4xM1 TYR 10 H -0.04 0.21 0.03 -0.55 8.29 7.95 1n4xM1 TYR 10 HA 0.02 0.01 0.62 -0.75 4.56 4.46 1n4xM1 TYR 10 HB2 0.02 0.08 0.11 -0.04 3.06 3.23 1n4xM1 TYR 10 HB3 0.02 0.05 -0.06 -0.04 2.98 2.95 1n4xM1 TYR 10 HD2 0.01 -0.04 -0.12 -0.04 7.15 6.97 1n4xM1 TYR 10 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 1n4xM1 LEU 11 H 0.09 0.79 0.17 -0.55 8.37 8.87 1n4xM1 LEU 11 HA -0.16 0.20 0.93 -0.75 4.35 4.57 1n4xM1 LEU 11 HB2 -0.07 0.02 -0.23 -0.04 1.64 1.32 1n4xM1 LEU 11 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.55 1n4xM1 LEU 11 HG -0.06 -0.02 -0.24 -0.04 1.64 1.28 1n4xM1 LEU 11 HD13 -0.09 0.02 0.04 -0.04 0.93 0.86 1n4xM1 LEU 11 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.72 1n4xM1 PRO 12 HA 0.05 0.22 0.49 -0.51 4.44 4.69 1n4xM1 PRO 12 HB2 0.02 -0.05 0.03 -0.04 2.28 2.24 1n4xM1 PRO 12 HB3 0.07 0.22 -0.05 -0.04 2.02 2.23 1n4xM1 PRO 12 HG2 0.07 0.02 0.03 -0.04 2.03 2.11 1n4xM1 PRO 12 HG3 0.24 0.03 -0.06 -0.04 2.03 2.20 1n4xM1 PRO 12 HD2 -0.11 0.08 0.20 -0.04 3.68 3.82 1n4xM1 PRO 12 HD3 -0.25 0.19 -0.03 -0.04 3.65 3.53 1n4xM1 VAL 13 H 0.01 0.71 0.35 -0.55 8.24 8.76 1n4xM1 VAL 13 HA -0.02 0.16 0.79 -0.75 4.13 4.31 1n4xM1 VAL 13 HB -0.03 0.00 0.02 -0.04 2.12 2.07 1n4xM1 VAL 13 HG13 -0.04 0.03 -0.34 -0.04 0.97 0.58 1n4xM1 VAL 13 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.63 1n4xM1 SER 14 H -0.02 0.21 0.16 -0.55 8.46 8.27 1n4xM1 SER 14 HA -0.00 0.01 0.84 -0.75 4.49 4.59 1n4xM1 SER 14 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 1n4xM1 SER 14 HB3 -0.01 0.10 0.08 -0.04 3.93 4.06 1n4xM1 LEU 15 H -0.00 0.08 0.13 -0.55 8.37 8.03 1n4xM1 LEU 15 HA -0.01 0.09 0.32 -0.75 4.35 4.00 1n4xM1 LEU 15 HB2 -0.00 -0.02 0.12 -0.04 1.64 1.70 1n4xM1 LEU 15 HB3 -0.00 0.05 0.04 -0.04 1.64 1.69 1n4xM1 LEU 15 HG 0.01 -0.03 0.05 -0.04 1.64 1.63 1n4xM1 LEU 15 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1n4xM1 LEU 15 HD23 0.01 -0.01 -0.30 -0.04 0.89 0.55 1n4xM1 GLY 16 H -0.03 0.63 0.26 -0.55 8.43 8.75 1n4xM1 GLY 16 HA2 -0.03 -0.02 0.34 -0.51 4.01 3.80 1n4xM1 GLY 16 HA3 -0.02 0.11 0.72 -0.51 4.01 4.31 1n4xM1 ASP 17 H -0.03 0.44 -0.20 -0.55 8.40 8.05 1n4xM1 ASP 17 HA -0.04 0.08 0.56 -0.75 4.63 4.47 1n4xM1 ASP 17 HB2 -0.04 0.02 0.11 -0.04 2.71 2.76 1n4xM1 ASP 17 HB3 -0.04 0.11 0.15 -0.04 2.70 2.87 1n4xM1 GLN 18 H -0.06 0.04 0.23 -0.55 8.47 8.14 1n4xM1 GLN 18 HA -0.10 0.32 0.59 -0.75 4.36 4.41 1n4xM1 GLN 18 HB2 -0.06 0.03 0.19 -0.04 2.15 2.26 1n4xM1 GLN 18 HB3 -0.07 -0.11 0.07 -0.04 2.02 1.88 1n4xM1 GLN 18 HG2 -0.10 0.15 0.15 -0.04 2.40 2.55 1n4xM1 GLN 18 HG3 -0.07 -0.08 0.04 -0.04 2.39 2.23 1n4xM1 GLN 18 HE21 -0.10 -0.03 -0.18 -0.04 6.97 6.63 1n4xM1 GLN 18 HE22 -0.10 -0.05 -0.14 -0.04 7.69 7.35 1n4xM1 ALA 19 H -0.14 0.58 0.28 -0.55 8.40 8.58 1n4xM1 ALA 19 HA -0.10 0.14 0.78 -0.75 4.34 4.41 1n4xM1 ALA 19 HB3 -0.16 0.00 -0.11 -0.04 1.41 1.10 1n4xM1 SER 20 H -0.11 0.25 0.15 -0.55 8.46 8.20 1n4xM1 SER 20 HA -0.17 0.30 1.05 -0.75 4.49 4.91 1n4xM1 SER 20 HB2 -0.07 -0.03 0.03 -0.04 3.95 3.83 1n4xM1 SER 20 HB3 -0.08 0.02 -0.07 -0.04 3.93 3.76 1n4xM1 ILE 21 H -0.23 0.65 0.35 -0.55 8.25 8.47 1n4xM1 ILE 21 HA -0.03 0.26 1.07 -0.75 4.18 4.73 1n4xM1 ILE 21 HB -0.39 -0.07 0.08 -0.04 1.89 1.47 1n4xM1 ILE 21 HG12 -0.09 0.10 -0.15 -0.04 1.49 1.31 1n4xM1 ILE 21 HG13 -0.23 -0.12 -0.50 -0.04 1.21 0.31 1n4xM1 ILE 21 HG23 0.24 0.02 -0.18 -0.04 0.93 0.97 1n4xM1 ILE 21 HD13 -0.30 -0.01 -0.15 -0.04 0.88 0.38 1n4xM1 SER 22 H 0.11 0.88 0.43 -0.55 8.46 9.34 1n4xM1 SER 22 HA 0.24 0.27 1.14 -0.75 4.49 5.39 1n4xM1 SER 22 HB2 0.07 -0.03 -0.02 -0.04 3.95 3.94 1n4xM1 SER 22 HB3 0.09 0.00 0.10 -0.04 3.93 4.08 1n4xM1 CYS 23 H 0.28 0.46 0.31 -0.55 8.50 9.00 1n4xM1 CYS 23 HA 0.17 0.23 0.68 -0.75 4.58 4.91 1n4xM1 CYS 23 HB2 0.19 0.04 -0.29 -0.04 2.97 2.87 1n4xM1 CYS 23 HB3 0.23 0.00 -0.02 -0.04 2.97 3.14 1n4xM1 ARG 24 H 0.10 0.51 0.27 -0.55 8.46 8.79 1n4xM1 ARG 24 HA 0.12 0.33 1.14 -0.75 4.34 5.17 1n4xM1 ARG 24 HB2 0.04 0.12 0.20 -0.04 1.90 2.22 1n4xM1 ARG 24 HB3 0.06 -0.08 0.04 -0.04 1.80 1.78 1n4xM1 ARG 24 HG2 0.06 -0.06 0.14 -0.04 1.67 1.76 1n4xM1 ARG 24 HG3 0.05 0.05 -0.24 -0.04 1.67 1.49 1n4xM1 ARG 24 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.15 1n4xM1 ARG 24 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 1n4xM1 SER 25 H 0.13 0.34 0.24 -0.55 8.46 8.63 1n4xM1 SER 25 HA 0.05 0.30 0.92 -0.75 4.49 5.01 1n4xM1 SER 25 HB2 0.06 -0.03 0.04 -0.04 3.95 3.98 1n4xM1 SER 25 HB3 0.10 -0.08 -0.03 -0.04 3.93 3.88 1n4xM1 SER 26 H 0.03 0.36 0.26 -0.55 8.46 8.56 1n4xM1 SER 26 HA 0.02 0.09 0.50 -0.75 4.49 4.35 1n4xM1 SER 26 HB2 0.01 0.02 0.18 -0.04 3.95 4.12 1n4xM1 SER 26 HB3 0.02 0.03 0.20 -0.04 3.93 4.13 1n4xM1 GLN 27 H 0.04 0.14 -0.26 -0.55 8.47 7.84 1n4xM1 GLN 27 HA 0.02 0.14 0.60 -0.75 4.36 4.35 1n4xM1 GLN 27 HB2 0.00 -0.03 -0.09 -0.04 2.15 1.99 1n4xM1 GLN 27 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 1n4xM1 GLN 27 HG2 -0.01 0.09 0.02 -0.04 2.40 2.46 1n4xM1 GLN 27 HG3 -0.01 -0.09 -0.44 -0.04 2.39 1.81 1n4xM1 GLN 27 HE21 -0.04 0.01 -0.09 -0.04 6.97 6.81 1n4xM1 GLN 27 HE22 -0.02 0.02 -0.11 -0.04 7.69 7.55 1n4xM1 THR 28 H 0.03 0.11 0.10 -0.55 8.28 7.97 1n4xM1 THR 28 HA 0.09 0.19 0.43 -0.75 4.39 4.35 1n4xM1 THR 28 HB 0.08 -0.03 0.04 -0.04 4.32 4.37 1n4xM1 THR 28 HG23 0.04 0.01 -0.00 -0.04 1.22 1.22 1n4xM1 ILE 29 H 0.13 0.23 0.06 -0.55 8.25 8.12 1n4xM1 ILE 29 HA 0.16 0.26 0.83 -0.75 4.18 4.68 1n4xM1 ILE 29 HB -0.10 -0.15 0.10 -0.04 1.89 1.70 1n4xM1 ILE 29 HG12 0.15 0.14 0.04 -0.04 1.49 1.78 1n4xM1 ILE 29 HG13 0.01 -0.04 0.00 -0.04 1.21 1.14 1n4xM1 ILE 29 HG23 0.02 0.06 -0.20 -0.04 0.93 0.76 1n4xM1 ILE 29 HD13 -0.45 -0.01 -0.13 -0.04 0.88 0.25 1n4xM1 VAL 30 H 0.14 0.21 -0.24 -0.55 8.24 7.81 1n4xM1 VAL 30 HA -0.02 0.14 0.73 -0.75 4.13 4.22 1n4xM1 VAL 30 HB 0.06 -0.01 0.02 -0.04 2.12 2.16 1n4xM1 VAL 30 HG13 0.01 0.09 -0.21 -0.04 0.97 0.82 1n4xM1 VAL 30 HG23 0.05 -0.03 -0.09 -0.04 0.95 0.84 1n4xM1 HIS 31 H 0.03 0.70 0.24 -0.55 8.41 8.83 1n4xM1 HIS 31 HA -0.14 0.25 0.53 -0.75 4.63 4.51 1n4xM1 HIS 31 HB2 0.14 0.01 0.20 -0.04 3.26 3.57 1n4xM1 HIS 31 HB3 0.09 -0.17 0.12 -0.04 3.20 3.21 1n4xM1 HIS 31 HD2 -0.01 0.26 0.22 -0.04 6.97 7.40 1n4xM1 HIS 31 HE1 0.04 0.02 0.03 -0.04 7.75 7.80 1n4xM1 ASN 32 H -0.69 0.22 0.20 -0.55 8.53 7.72 1n4xM1 ASN 32 HA -0.04 0.12 0.38 -0.75 4.76 4.47 1n4xM1 ASN 32 HB2 -0.20 -0.02 0.11 -0.04 2.88 2.72 1n4xM1 ASN 32 HB3 -0.05 0.03 0.09 -0.04 2.79 2.81 1n4xM1 ASN 32 HD21 -0.05 0.02 0.05 -0.04 7.03 7.01 1n4xM1 ASN 32 HD22 -0.08 -0.01 0.05 -0.04 7.74 7.66 1n4xM1 ASN 33 H 0.31 0.00 -0.42 -0.55 8.53 7.87 1n4xM1 ASN 33 HA 0.08 0.21 0.66 -0.75 4.76 4.96 1n4xM1 ASN 33 HB2 0.12 0.04 0.15 -0.04 2.88 3.15 1n4xM1 ASN 33 HB3 0.19 0.02 0.05 -0.04 2.79 3.01 1n4xM1 ASN 33 HD21 0.22 0.01 -0.01 -0.04 7.03 7.21 1n4xM1 ASN 33 HD22 0.18 0.04 0.00 -0.04 7.74 7.93 1n4xM1 GLY 34 H 0.06 0.66 -0.42 -0.55 8.43 8.19 1n4xM1 GLY 34 HA2 0.02 0.04 0.25 -0.51 4.01 3.81 1n4xM1 GLY 34 HA3 0.02 0.13 0.53 -0.51 4.01 4.18 1n4xM1 ASN 35 H -0.00 -0.00 -0.37 -0.55 8.53 7.61 1n4xM1 ASN 35 HA -0.15 0.19 0.69 -0.75 4.76 4.74 1n4xM1 ASN 35 HB2 -0.52 -0.07 -0.02 -0.04 2.88 2.23 1n4xM1 ASN 35 HB3 -0.70 0.01 -0.07 -0.04 2.79 1.99 1n4xM1 ASN 35 HD21 0.04 0.05 -0.04 -0.04 7.03 7.04 1n4xM1 ASN 35 HD22 0.09 -0.04 -0.05 -0.04 7.74 7.70 1n4xM1 THR 36 H -0.23 0.25 0.14 -0.55 8.28 7.88 1n4xM1 THR 36 HA -0.16 0.29 0.98 -0.75 4.39 4.75 1n4xM1 THR 36 HB -0.07 0.00 0.17 -0.04 4.32 4.39 1n4xM1 THR 36 HG23 -0.09 0.02 -0.12 -0.04 1.22 0.99 1n4xM1 TYR 37 H -0.12 0.24 0.01 -0.55 8.29 7.87 1n4xM1 TYR 37 HA -0.05 0.09 0.66 -0.75 4.56 4.51 1n4xM1 TYR 37 HB2 -0.14 -0.09 -0.07 -0.04 3.06 2.72 1n4xM1 TYR 37 HB3 -0.05 0.04 0.07 -0.04 2.98 3.00 1n4xM1 TYR 37 HD2 -0.08 -0.00 -0.07 -0.04 7.15 6.95 1n4xM1 TYR 37 HE2 -0.23 -0.01 -0.04 -0.04 6.85 6.53 1n4xM1 LEU 38 H -0.16 0.38 -0.08 -0.55 8.37 7.96 1n4xM1 LEU 38 HA -0.33 0.37 0.94 -0.75 4.35 4.58 1n4xM1 LEU 38 HB2 -0.72 -0.03 -0.06 -0.04 1.64 0.79 1n4xM1 LEU 38 HB3 -0.42 -0.09 0.09 -0.04 1.64 1.19 1n4xM1 LEU 38 HG -1.53 0.00 -0.14 -0.04 1.64 -0.07 1n4xM1 LEU 38 HD13 -0.52 0.04 -0.33 -0.04 0.93 0.08 1n4xM1 LEU 38 HD23 -0.59 0.06 -0.09 -0.04 0.89 0.22 1n4xM1 GLU 39 H -0.13 0.67 0.35 -0.55 8.60 8.94 1n4xM1 GLU 39 HA -0.06 0.25 1.00 -0.75 4.29 4.72 1n4xM1 GLU 39 HB2 0.12 -0.03 -0.03 -0.04 2.09 2.11 1n4xM1 GLU 39 HB3 -0.49 0.07 0.01 -0.04 1.99 1.53 1n4xM1 GLU 39 HG2 0.03 0.01 -0.08 -0.04 2.34 2.26 1n4xM1 GLU 39 HG3 0.08 -0.01 0.14 -0.04 2.34 2.51 1n4xM1 TRP 40 H 0.00 0.53 0.35 -0.55 7.97 8.30 1n4xM1 TRP 40 HA 0.06 0.34 1.08 -0.75 4.62 5.35 1n4xM1 TRP 40 HB2 0.00 -0.12 0.11 -0.04 3.23 3.19 1n4xM1 TRP 40 HB3 0.11 0.06 -0.04 -0.04 3.23 3.32 1n4xM1 TRP 40 HD1 0.02 0.01 -0.22 -0.04 7.22 6.98 1n4xM1 TRP 40 HE1 0.08 0.06 -0.22 -0.04 10.20 10.08 1n4xM1 TRP 40 HE3 0.20 0.06 -0.24 -0.04 7.59 7.57 1n4xM1 TRP 40 HZ2 0.14 0.02 -0.46 -0.04 7.44 7.10 1n4xM1 TRP 40 HZ3 0.14 -0.01 -0.29 -0.04 7.13 6.92 1n4xM1 TRP 40 HH2 0.10 0.05 -0.51 -0.04 7.19 6.79 1n4xM1 TYR 41 H 0.43 0.72 0.38 -0.55 8.29 9.27 1n4xM1 TYR 41 HA 0.10 0.25 1.03 -0.75 4.56 5.18 1n4xM1 TYR 41 HB2 0.23 -0.02 -0.02 -0.04 3.06 3.20 1n4xM1 TYR 41 HB3 0.07 0.01 -0.10 -0.04 2.98 2.93 1n4xM1 TYR 41 HD2 0.03 0.06 -0.46 -0.04 7.15 6.74 1n4xM1 TYR 41 HE2 -0.35 -0.02 -0.20 -0.04 6.85 6.24 1n4xM1 LEU 42 H 0.11 0.58 0.30 -0.55 8.37 8.81 1n4xM1 LEU 42 HA -0.28 0.25 0.93 -0.75 4.35 4.49 1n4xM1 LEU 42 HB2 -0.52 -0.01 -0.14 -0.04 1.64 0.93 1n4xM1 LEU 42 HB3 -0.16 0.00 0.04 -0.04 1.64 1.48 1n4xM1 LEU 42 HG -0.17 -0.09 -0.46 -0.04 1.64 0.88 1n4xM1 LEU 42 HD13 -0.83 0.04 -0.37 -0.04 0.93 -0.26 1n4xM1 LEU 42 HD23 -0.09 0.01 -0.12 -0.04 0.89 0.65 1n4xM1 GLN 43 H -0.08 0.80 0.23 -0.55 8.47 8.89 1n4xM1 GLN 43 HA -0.00 0.18 1.03 -0.75 4.36 4.82 1n4xM1 GLN 43 HB2 0.09 -0.06 0.03 -0.04 2.15 2.17 1n4xM1 GLN 43 HB3 0.10 -0.05 0.20 -0.04 2.02 2.23 1n4xM1 GLN 43 HG2 0.01 0.04 -0.32 -0.04 2.40 2.09 1n4xM1 GLN 43 HG3 0.00 0.23 -0.07 -0.04 2.39 2.51 1n4xM1 GLN 43 HE21 -0.01 -0.08 -0.01 -0.04 6.97 6.82 1n4xM1 GLN 43 HE22 -0.01 0.33 0.04 -0.04 7.69 8.01 1n4xM1 LYS 44 H -0.02 0.18 -0.05 -0.55 8.42 7.97 1n4xM1 LYS 44 HA -0.01 0.23 0.63 -0.75 4.32 4.41 1n4xM1 LYS 44 HB2 -0.00 -0.07 -0.01 -0.04 1.87 1.75 1n4xM1 LYS 44 HB3 0.01 0.06 0.04 -0.04 1.79 1.85 1n4xM1 LYS 44 HG2 -0.00 0.21 -0.04 -0.04 1.46 1.59 1n4xM1 LYS 44 HG3 -0.03 -0.09 -0.07 -0.04 1.46 1.23 1n4xM1 LYS 44 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.58 1n4xM1 LYS 44 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1n4xM1 LYS 44 HE2 0.05 0.35 0.10 -0.04 2.99 3.44 1n4xM1 LYS 44 HE3 0.00 -0.08 -0.02 -0.04 2.99 2.85 1n4xM1 PRO 45 HA 0.01 -0.04 0.41 -0.51 4.44 4.30 1n4xM1 PRO 45 HB2 0.01 0.01 0.09 -0.04 2.28 2.35 1n4xM1 PRO 45 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 1n4xM1 PRO 45 HG2 0.02 0.01 0.03 -0.04 2.03 2.06 1n4xM1 PRO 45 HG3 0.02 0.02 0.06 -0.04 2.03 2.08 1n4xM1 PRO 45 HD2 0.02 0.11 0.16 -0.04 3.68 3.93 1n4xM1 PRO 45 HD3 0.01 0.25 0.23 -0.04 3.65 4.10 1n4xM1 GLY 46 H 0.00 0.09 0.18 -0.55 8.43 8.15 1n4xM1 GLY 46 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.79 1n4xM1 GLY 46 HA3 0.00 0.01 0.39 -0.51 4.01 3.90 1n4xM1 GLN 47 H -0.00 0.44 -0.11 -0.55 8.47 8.25 1n4xM1 GLN 47 HA -0.01 0.13 0.90 -0.75 4.36 4.63 1n4xM1 GLN 47 HB2 -0.00 0.02 -0.11 -0.04 2.15 2.02 1n4xM1 GLN 47 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.01 1n4xM1 GLN 47 HG2 0.00 -0.02 -0.10 -0.04 2.40 2.24 1n4xM1 GLN 47 HG3 0.00 0.17 -0.52 -0.04 2.39 1.99 1n4xM1 GLN 47 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.85 1n4xM1 GLN 47 HE22 0.01 0.12 -0.12 -0.04 7.69 7.66 1n4xM1 SER 48 H -0.01 0.07 0.12 -0.55 8.46 8.10 1n4xM1 SER 48 HA -0.04 0.06 0.49 -0.75 4.49 4.25 1n4xM1 SER 48 HB2 -0.02 -0.03 0.11 -0.04 3.95 3.97 1n4xM1 SER 48 HB3 -0.04 0.08 0.08 -0.04 3.93 4.01 1n4xM1 PRO 49 HA 0.01 0.13 0.52 -0.51 4.44 4.58 1n4xM1 PRO 49 HB2 -0.15 -0.04 -0.06 -0.04 2.28 1.99 1n4xM1 PRO 49 HB3 -0.03 -0.00 -0.07 -0.04 2.02 1.88 1n4xM1 PRO 49 HG2 -0.17 0.00 0.03 -0.04 2.03 1.86 1n4xM1 PRO 49 HG3 -0.04 0.06 0.06 -0.04 2.03 2.06 1n4xM1 PRO 49 HD2 -0.10 0.04 0.20 -0.04 3.68 3.77 1n4xM1 PRO 49 HD3 -0.06 0.17 0.25 -0.04 3.65 3.98 1n4xM1 GLN 50 H 0.06 0.54 0.33 -0.55 8.47 8.85 1n4xM1 GLN 50 HA 0.04 0.12 0.91 -0.75 4.36 4.67 1n4xM1 GLN 50 HB2 0.05 0.01 0.07 -0.04 2.15 2.23 1n4xM1 GLN 50 HB3 0.02 0.08 -0.08 -0.04 2.02 2.00 1n4xM1 GLN 50 HG2 -0.01 0.22 0.21 -0.04 2.40 2.78 1n4xM1 GLN 50 HG3 -0.01 -0.02 -0.16 -0.04 2.39 2.17 1n4xM1 GLN 50 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1n4xM1 GLN 50 HE22 -0.00 0.06 -0.07 -0.04 7.69 7.64 1n4xM1 LEU 51 H -0.03 0.13 0.12 -0.55 8.37 8.04 1n4xM1 LEU 51 HA -0.19 0.08 0.58 -0.75 4.35 4.06 1n4xM1 LEU 51 HB2 -0.21 -0.01 0.04 -0.04 1.64 1.43 1n4xM1 LEU 51 HB3 -0.75 0.00 0.08 -0.04 1.64 0.93 1n4xM1 LEU 51 HG -0.24 0.01 -0.39 -0.04 1.64 0.98 1n4xM1 LEU 51 HD13 -0.40 0.02 -0.08 -0.04 0.93 0.43 1n4xM1 LEU 51 HD23 -0.84 -0.01 -0.11 -0.04 0.89 -0.11 1n4xM1 LEU 52 H -0.13 0.51 0.40 -0.55 8.37 8.60 1n4xM1 LEU 52 HA 0.02 0.20 0.97 -0.75 4.35 4.79 1n4xM1 LEU 52 HB2 0.07 0.02 0.03 -0.04 1.64 1.73 1n4xM1 LEU 52 HB3 -0.10 -0.02 -0.09 -0.04 1.64 1.39 1n4xM1 LEU 52 HG -0.05 0.03 -0.22 -0.04 1.64 1.36 1n4xM1 LEU 52 HD13 -0.08 -0.01 -0.22 -0.04 0.93 0.58 1n4xM1 LEU 52 HD23 -0.33 0.03 -0.11 -0.04 0.89 0.44 1n4xM1 ILE 53 H 0.07 0.30 0.33 -0.55 8.25 8.40 1n4xM1 ILE 53 HA 0.12 0.42 0.91 -0.75 4.18 4.88 1n4xM1 ILE 53 HB 0.43 -0.13 -0.01 -0.04 1.89 2.13 1n4xM1 ILE 53 HG12 0.12 -0.12 -0.47 -0.04 1.49 0.97 1n4xM1 ILE 53 HG13 0.08 0.01 -0.30 -0.04 1.21 0.96 1n4xM1 ILE 53 HG23 0.15 0.03 -0.46 -0.04 0.93 0.60 1n4xM1 ILE 53 HD13 0.08 0.06 -0.34 -0.04 0.88 0.64 1n4xM1 TYR 54 H -0.13 0.79 0.23 -0.55 8.29 8.63 1n4xM1 TYR 54 HA -0.01 0.14 0.83 -0.75 4.56 4.77 1n4xM1 TYR 54 HB2 0.05 -0.06 0.01 -0.04 3.06 3.02 1n4xM1 TYR 54 HB3 -0.03 0.01 -0.16 -0.04 2.98 2.76 1n4xM1 TYR 54 HD2 0.12 -0.03 -0.24 -0.04 7.15 6.96 1n4xM1 TYR 54 HE2 0.14 0.06 -0.27 -0.04 6.85 6.74 1n4xM1 LYS 55 H 0.15 0.08 0.04 -0.55 8.42 8.14 1n4xM1 LYS 55 HA -0.06 0.23 0.58 -0.75 4.32 4.32 1n4xM1 LYS 55 HB2 -0.07 0.07 -0.13 -0.04 1.87 1.70 1n4xM1 LYS 55 HB3 -0.07 -0.01 0.26 -0.04 1.79 1.93 1n4xM1 LYS 55 HG2 -0.25 -0.03 -0.07 -0.04 1.46 1.06 1n4xM1 LYS 55 HG3 0.29 -0.06 -0.03 -0.04 1.46 1.62 1n4xM1 LYS 55 HD2 0.29 -0.00 -0.06 -0.04 1.69 1.87 1n4xM1 LYS 55 HD3 0.34 0.02 -0.08 -0.04 1.68 1.93 1n4xM1 LYS 55 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 1n4xM1 LYS 55 HE3 -0.09 -0.06 -0.01 -0.04 2.99 2.79 1n4xM1 VAL 56 H -0.05 0.55 -0.03 -0.55 8.24 8.17 1n4xM1 VAL 56 HA 0.05 0.02 0.25 -0.75 4.13 3.70 1n4xM1 VAL 56 HB 0.04 0.15 0.07 -0.04 2.12 2.35 1n4xM1 VAL 56 HG13 0.25 0.05 -0.32 -0.04 0.97 0.91 1n4xM1 VAL 56 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 1n4xM1 SER 57 H -0.04 0.52 0.15 -0.55 8.46 8.54 1n4xM1 SER 57 HA 0.05 0.12 0.92 -0.75 4.49 4.83 1n4xM1 SER 57 HB2 0.01 -0.03 0.26 -0.04 3.95 4.14 1n4xM1 SER 57 HB3 0.05 0.08 -0.08 -0.04 3.93 3.94 1n4xM1 ASN 58 H -0.22 0.47 0.03 -0.55 8.53 8.26 1n4xM1 ASN 58 HA -0.16 0.11 0.83 -0.75 4.76 4.79 1n4xM1 ASN 58 HB2 -1.36 0.10 0.15 -0.04 2.88 1.73 1n4xM1 ASN 58 HB3 -0.77 0.02 -0.01 -0.04 2.79 1.98 1n4xM1 ASN 58 HD21 -0.07 -0.02 0.01 -0.04 7.03 6.90 1n4xM1 ASN 58 HD22 -0.11 0.02 0.03 -0.04 7.74 7.64 1n4xM1 ARG 59 H -0.02 0.14 0.22 -0.55 8.46 8.26 1n4xM1 ARG 59 HA 0.11 0.21 0.69 -0.75 4.34 4.60 1n4xM1 ARG 59 HB2 0.06 -0.11 0.13 -0.04 1.90 1.95 1n4xM1 ARG 59 HB3 0.09 0.13 0.03 -0.04 1.80 2.01 1n4xM1 ARG 59 HG2 0.08 0.03 -0.02 -0.04 1.67 1.72 1n4xM1 ARG 59 HG3 0.04 -0.04 0.12 -0.04 1.67 1.75 1n4xM1 ARG 59 HD2 0.06 -0.13 0.01 -0.04 3.22 3.11 1n4xM1 ARG 59 HD3 0.10 0.13 -0.14 -0.04 3.22 3.27 1n4xM1 PHE 60 H 0.31 0.63 0.20 -0.55 8.34 8.93 1n4xM1 PHE 60 HA 0.25 -0.01 0.41 -0.75 4.62 4.52 1n4xM1 PHE 60 HB2 0.14 -0.09 -0.24 -0.04 3.15 2.93 1n4xM1 PHE 60 HB3 0.05 0.16 -0.08 -0.04 3.06 3.15 1n4xM1 PHE 60 HD2 -0.05 0.09 -0.03 -0.04 7.28 7.24 1n4xM1 PHE 60 HE2 -0.07 -0.01 0.00 -0.04 7.38 7.26 1n4xM1 PHE 60 HZ -0.04 -0.02 0.00 -0.04 7.32 7.22 1n4xM1 SER 61 H -0.87 0.05 0.12 -0.55 8.46 7.22 1n4xM1 SER 61 HA -0.14 0.03 0.38 -0.75 4.49 4.00 1n4xM1 SER 61 HB2 -0.23 0.01 0.04 -0.04 3.95 3.73 1n4xM1 SER 61 HB3 -0.32 0.00 0.14 -0.04 3.93 3.71 1n4xM1 GLY 62 H -0.06 0.10 0.15 -0.55 8.43 8.08 1n4xM1 GLY 62 HA2 -0.02 -0.05 0.33 -0.51 4.01 3.77 1n4xM1 GLY 62 HA3 -0.03 0.10 0.48 -0.51 4.01 4.05 1n4xM1 VAL 63 H 0.02 0.46 -0.35 -0.55 8.24 7.82 1n4xM1 VAL 63 HA 0.02 0.08 0.55 -0.75 4.13 4.03 1n4xM1 VAL 63 HB 0.08 0.04 0.12 -0.04 2.12 2.32 1n4xM1 VAL 63 HG13 -0.03 0.04 -0.06 -0.04 0.97 0.87 1n4xM1 VAL 63 HG23 0.09 0.01 0.03 -0.04 0.95 1.05 1n4xM1 PRO 64 HA 0.10 0.04 0.45 -0.51 4.44 4.52 1n4xM1 PRO 64 HB2 0.31 -0.10 0.06 -0.04 2.28 2.52 1n4xM1 PRO 64 HB3 0.13 0.00 0.13 -0.04 2.02 2.24 1n4xM1 PRO 64 HG2 0.26 0.01 0.08 -0.04 2.03 2.34 1n4xM1 PRO 64 HG3 0.12 0.09 0.11 -0.04 2.03 2.31 1n4xM1 PRO 64 HD2 0.18 0.06 0.20 -0.04 3.68 4.08 1n4xM1 PRO 64 HD3 0.07 0.26 0.32 -0.04 3.65 4.26 1n4xM1 ASP 65 H 0.07 0.12 0.18 -0.55 8.40 8.22 1n4xM1 ASP 65 HA 0.08 0.27 0.48 -0.75 4.63 4.70 1n4xM1 ASP 65 HB2 0.02 0.03 0.15 -0.04 2.71 2.87 1n4xM1 ASP 65 HB3 0.04 0.02 0.14 -0.04 2.70 2.86 1n4xM1 ARG 66 H 0.07 -0.01 -0.49 -0.55 8.46 7.47 1n4xM1 ARG 66 HA -0.08 0.04 0.42 -0.75 4.34 3.96 1n4xM1 ARG 66 HB2 -0.23 0.05 -0.01 -0.04 1.90 1.66 1n4xM1 ARG 66 HB3 -0.26 -0.12 0.06 -0.04 1.80 1.44 1n4xM1 ARG 66 HG2 -0.06 0.01 0.01 -0.04 1.67 1.59 1n4xM1 ARG 66 HG3 -0.01 -0.08 0.02 -0.04 1.67 1.56 1n4xM1 ARG 66 HD2 -0.10 0.20 0.04 -0.04 3.22 3.33 1n4xM1 ARG 66 HD3 -0.03 -0.01 0.00 -0.04 3.22 3.14 1n4xM1 PHE 67 H 0.24 0.34 -0.33 -0.55 8.34 8.04 1n4xM1 PHE 67 HA -0.06 0.30 0.87 -0.75 4.62 4.97 1n4xM1 PHE 67 HB2 0.02 0.12 0.04 -0.04 3.15 3.29 1n4xM1 PHE 67 HB3 -0.01 -0.03 -0.10 -0.04 3.06 2.88 1n4xM1 PHE 67 HD2 0.02 0.06 -0.06 -0.04 7.28 7.26 1n4xM1 PHE 67 HE2 0.19 -0.01 -0.07 -0.04 7.38 7.45 1n4xM1 PHE 67 HZ 0.14 -0.00 -0.06 -0.04 7.32 7.35 1n4xM1 SER 68 H -0.02 0.54 0.37 -0.55 8.46 8.80 1n4xM1 SER 68 HA 0.04 0.16 0.80 -0.75 4.49 4.74 1n4xM1 SER 68 HB2 -0.00 0.02 0.06 -0.04 3.95 3.98 1n4xM1 SER 68 HB3 -0.00 0.10 -0.15 -0.04 3.93 3.84 1n4xM1 GLY 69 H 0.03 0.24 0.24 -0.55 8.43 8.39 1n4xM1 GLY 69 HA2 -0.03 0.31 1.20 -0.51 4.01 4.98 1n4xM1 GLY 69 HA3 0.11 0.13 0.44 -0.51 4.01 4.18 1n4xM1 SER 70 H 0.18 0.55 0.44 -0.55 8.46 9.07 1n4xM1 SER 70 HA 0.11 0.12 0.60 -0.75 4.49 4.56 1n4xM1 SER 70 HB2 0.04 -0.09 0.15 -0.04 3.95 4.00 1n4xM1 SER 70 HB3 0.03 0.08 -0.17 -0.04 3.93 3.84 1n4xM1 GLY 71 H 0.06 0.13 0.18 -0.55 8.43 8.25 1n4xM1 GLY 71 HA2 -0.08 0.01 0.45 -0.51 4.01 3.88 1n4xM1 GLY 71 HA3 -0.01 0.19 1.20 -0.51 4.01 4.89 1n4xM1 SER 72 H -0.44 0.53 0.37 -0.55 8.46 8.38 1n4xM1 SER 72 HA -0.03 0.11 0.55 -0.75 4.49 4.37 1n4xM1 SER 72 HB2 -0.08 -0.02 -0.03 -0.04 3.95 3.78 1n4xM1 SER 72 HB3 -0.04 -0.04 0.09 -0.04 3.93 3.90 1n4xM1 GLY 73 H -0.00 0.17 0.11 -0.55 8.43 8.16 1n4xM1 GLY 73 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 1n4xM1 GLY 73 HA3 -0.06 0.05 0.44 -0.51 4.01 3.94 1n4xM1 THR 74 H -0.14 0.21 0.35 -0.55 8.28 8.15 1n4xM1 THR 74 HA 0.12 0.17 0.86 -0.75 4.39 4.78 1n4xM1 THR 74 HB 0.04 0.16 0.26 -0.04 4.32 4.73 1n4xM1 THR 74 HG23 0.04 0.02 -0.38 -0.04 1.22 0.86 1n4xM1 ASP 75 H -0.58 0.54 0.14 -0.55 8.40 7.95 1n4xM1 ASP 75 HA -0.10 0.26 1.11 -0.75 4.63 5.14 1n4xM1 ASP 75 HB2 -0.15 -0.08 0.06 -0.04 2.71 2.51 1n4xM1 ASP 75 HB3 -0.17 -0.05 0.13 -0.04 2.70 2.56 1n4xM1 PHE 76 H 0.17 0.70 0.37 -0.55 8.34 9.02 1n4xM1 PHE 76 HA 0.14 0.18 1.14 -0.75 4.62 5.32 1n4xM1 PHE 76 HB2 0.15 -0.02 0.00 -0.04 3.15 3.24 1n4xM1 PHE 76 HB3 0.28 0.11 0.04 -0.04 3.06 3.45 1n4xM1 PHE 76 HD2 0.05 0.13 -0.26 -0.04 7.28 7.16 1n4xM1 PHE 76 HE2 -0.00 0.03 -0.31 -0.04 7.38 7.05 1n4xM1 PHE 76 HZ -0.01 0.03 -0.31 -0.04 7.32 7.00 1n4xM1 THR 77 H 0.33 0.65 0.32 -0.55 8.28 9.03 1n4xM1 THR 77 HA 0.23 0.32 1.13 -0.75 4.39 5.31 1n4xM1 THR 77 HB 0.05 -0.08 -0.04 -0.04 4.32 4.21 1n4xM1 THR 77 HG23 -0.06 0.01 -0.22 -0.04 1.22 0.92 1n4xM1 LEU 78 H -0.45 0.65 0.36 -0.55 8.37 8.38 1n4xM1 LEU 78 HA -0.55 0.30 1.07 -0.75 4.35 4.41 1n4xM1 LEU 78 HB2 -3.11 -0.03 -0.04 -0.04 1.64 -1.58 1n4xM1 LEU 78 HB3 -1.40 -0.04 0.11 -0.04 1.64 0.26 1n4xM1 LEU 78 HG -0.40 0.03 -0.37 -0.04 1.64 0.86 1n4xM1 LEU 78 HD13 -0.31 0.04 -0.12 -0.04 0.93 0.51 1n4xM1 LEU 78 HD23 -0.24 -0.02 -0.16 -0.04 0.89 0.44 1n4xM1 LYS 79 H -0.20 0.77 0.38 -0.55 8.42 8.81 1n4xM1 LYS 79 HA -0.21 0.30 1.20 -0.75 4.32 4.86 1n4xM1 LYS 79 HB2 -0.10 -0.01 0.06 -0.04 1.87 1.77 1n4xM1 LYS 79 HB3 -0.12 0.01 -0.02 -0.04 1.79 1.62 1n4xM1 LYS 79 HG2 -0.11 0.03 -0.08 -0.04 1.46 1.26 1n4xM1 LYS 79 HG3 -0.11 -0.05 -0.37 -0.04 1.46 0.89 1n4xM1 LYS 79 HD2 -0.06 -0.00 -0.12 -0.04 1.69 1.47 1n4xM1 LYS 79 HD3 -0.07 0.01 -0.09 -0.04 1.68 1.49 1n4xM1 LYS 79 HE2 -0.04 -0.02 -0.15 -0.04 2.99 2.74 1n4xM1 LYS 79 HE3 -0.04 -0.02 -0.10 -0.04 2.99 2.79 1n4xM1 ILE 80 H -0.21 0.68 0.26 -0.55 8.25 8.44 1n4xM1 ILE 80 HA -0.40 0.33 0.83 -0.75 4.18 4.19 1n4xM1 ILE 80 HB -0.26 -0.07 0.08 -0.04 1.89 1.59 1n4xM1 ILE 80 HG12 -0.57 0.05 -0.21 -0.04 1.49 0.72 1n4xM1 ILE 80 HG13 -0.31 -0.03 -0.40 -0.04 1.21 0.43 1n4xM1 ILE 80 HG23 -0.48 -0.04 -0.34 -0.04 0.93 0.03 1n4xM1 ILE 80 HD13 -0.30 -0.01 -0.16 -0.04 0.88 0.37 1n4xM1 SER 81 H -0.19 0.65 0.19 -0.55 8.46 8.56 1n4xM1 SER 81 HA -0.11 0.01 0.38 -0.75 4.49 4.02 1n4xM1 SER 81 HB2 -0.07 -0.02 0.01 -0.04 3.95 3.83 1n4xM1 SER 81 HB3 -0.08 0.05 0.11 -0.04 3.93 3.96 1n4xM1 ARG 82 H -0.16 0.10 -0.21 -0.55 8.46 7.63 1n4xM1 ARG 82 HA -0.08 0.36 0.43 -0.75 4.34 4.30 1n4xM1 ARG 82 HB2 -0.07 -0.12 0.02 -0.04 1.90 1.69 1n4xM1 ARG 82 HB3 -0.05 -0.02 -0.04 -0.04 1.80 1.65 1n4xM1 ARG 82 HG2 -0.05 0.27 -0.01 -0.04 1.67 1.84 1n4xM1 ARG 82 HG3 -0.06 -0.12 -0.47 -0.04 1.67 0.98 1n4xM1 ARG 82 HD2 -0.04 -0.08 -0.05 -0.04 3.22 3.01 1n4xM1 ARG 82 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1n4xM1 VAL 83 H -0.09 0.80 0.02 -0.55 8.24 8.42 1n4xM1 VAL 83 HA -0.12 0.03 0.41 -0.75 4.13 3.70 1n4xM1 VAL 83 HB -0.05 -0.04 0.00 -0.04 2.12 1.99 1n4xM1 VAL 83 HG13 0.00 -0.01 -0.29 -0.04 0.97 0.63 1n4xM1 VAL 83 HG23 -0.10 0.06 -0.17 -0.04 0.95 0.70 1n4xM1 GLU 84 H -0.01 0.18 0.17 -0.55 8.60 8.40 1n4xM1 GLU 84 HA 0.00 0.18 0.88 -0.75 4.29 4.59 1n4xM1 GLU 84 HB2 0.03 0.04 0.06 -0.04 2.09 2.18 1n4xM1 GLU 84 HB3 0.03 -0.10 0.07 -0.04 1.99 1.95 1n4xM1 GLU 84 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.30 1n4xM1 GLU 84 HG3 -0.02 0.15 -0.25 -0.04 2.34 2.19 1n4xM1 ALA 85 H 0.02 0.19 0.14 -0.55 8.40 8.20 1n4xM1 ALA 85 HA 0.03 0.08 0.33 -0.75 4.34 4.02 1n4xM1 ALA 85 HB3 0.02 0.02 0.11 -0.04 1.41 1.53 1n4xM1 GLU 86 H 0.05 0.03 -0.25 -0.55 8.60 7.89 1n4xM1 GLU 86 HA 0.05 0.17 0.46 -0.75 4.29 4.21 1n4xM1 GLU 86 HB2 0.06 0.07 0.13 -0.04 2.09 2.31 1n4xM1 GLU 86 HB3 0.05 -0.05 0.07 -0.04 1.99 2.02 1n4xM1 GLU 86 HG2 0.12 0.07 -0.31 -0.04 2.34 2.19 1n4xM1 GLU 86 HG3 0.08 0.04 -0.04 -0.04 2.34 2.39 1n4xM1 ASP 87 H 0.10 0.49 -0.45 -0.55 8.40 7.99 1n4xM1 ASP 87 HA 0.24 0.18 0.64 -0.75 4.63 4.94 1n4xM1 ASP 87 HB2 0.14 0.03 -0.03 -0.04 2.71 2.81 1n4xM1 ASP 87 HB3 0.41 0.01 0.04 -0.04 2.70 3.12 1n4xM1 LEU 88 H 0.10 0.22 -0.21 -0.55 8.37 7.93 1n4xM1 LEU 88 HA 0.15 0.06 0.44 -0.75 4.35 4.25 1n4xM1 LEU 88 HB2 0.06 0.01 0.11 -0.04 1.64 1.77 1n4xM1 LEU 88 HB3 0.07 0.04 0.11 -0.04 1.64 1.81 1n4xM1 LEU 88 HG 0.06 0.10 0.07 -0.04 1.64 1.82 1n4xM1 LEU 88 HD13 0.04 -0.04 0.05 -0.04 0.93 0.94 1n4xM1 LEU 88 HD23 0.07 -0.02 -0.26 -0.04 0.89 0.64 1n4xM1 GLY 89 H 0.13 0.42 0.37 -0.55 8.43 8.81 1n4xM1 GLY 89 HA2 0.03 -0.03 0.34 -0.51 4.01 3.84 1n4xM1 GLY 89 HA3 -0.03 0.16 0.60 -0.51 4.01 4.24 1n4xM1 ILE 90 H -0.06 0.57 0.25 -0.55 8.25 8.47 1n4xM1 ILE 90 HA 0.02 0.29 1.12 -0.75 4.18 4.85 1n4xM1 ILE 90 HB -0.05 -0.03 0.16 -0.04 1.89 1.92 1n4xM1 ILE 90 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.34 1n4xM1 ILE 90 HG13 0.00 -0.03 -0.07 -0.04 1.21 1.08 1n4xM1 ILE 90 HG23 -0.47 0.01 -0.18 -0.04 0.93 0.25 1n4xM1 ILE 90 HD13 0.02 0.00 -0.03 -0.04 0.88 0.84 1n4xM1 TYR 91 H 0.20 0.69 0.39 -0.55 8.29 9.02 1n4xM1 TYR 91 HA 0.15 0.32 1.04 -0.75 4.56 5.32 1n4xM1 TYR 91 HB2 0.11 -0.01 0.10 -0.04 3.06 3.22 1n4xM1 TYR 91 HB3 0.27 -0.02 -0.00 -0.04 2.98 3.19 1n4xM1 TYR 91 HD2 0.10 0.04 -0.09 -0.04 7.15 7.16 1n4xM1 TYR 91 HE2 0.18 0.02 -0.11 -0.04 6.85 6.89 1n4xM1 TYR 92 H 0.52 0.63 0.35 -0.55 8.29 9.25 1n4xM1 TYR 92 HA 0.29 0.06 0.89 -0.75 4.56 5.05 1n4xM1 TYR 92 HB2 0.33 -0.08 -0.01 -0.04 3.06 3.26 1n4xM1 TYR 92 HB3 0.35 0.12 -0.02 -0.04 2.98 3.39 1n4xM1 TYR 92 HD2 0.12 0.05 -0.18 -0.04 7.15 7.09 1n4xM1 TYR 92 HE2 -0.01 0.05 -0.18 -0.04 6.85 6.67 1n4xM1 CYS 93 H 0.16 0.04 0.19 -0.55 8.50 8.35 1n4xM1 CYS 93 HA -0.72 0.35 1.04 -0.75 4.58 4.50 1n4xM1 CYS 93 HB2 -0.90 0.02 0.04 -0.04 2.97 2.09 1n4xM1 CYS 93 HB3 -1.93 0.04 -0.04 -0.04 2.97 0.99 1n4xM1 PHE 94 H -0.31 0.39 0.33 -0.55 8.34 8.21 1n4xM1 PHE 94 HA -0.34 0.30 0.88 -0.75 4.62 4.71 1n4xM1 PHE 94 HB2 -0.28 0.07 -0.22 -0.04 3.15 2.68 1n4xM1 PHE 94 HB3 0.03 -0.05 -0.13 -0.04 3.06 2.86 1n4xM1 PHE 94 HD2 -1.23 -0.05 -0.25 -0.04 7.28 5.71 1n4xM1 PHE 94 HE2 -0.32 -0.02 -0.18 -0.04 7.38 6.82 1n4xM1 PHE 94 HZ -0.18 -0.02 -0.08 -0.04 7.32 7.00 1n4xM1 GLN 95 H -0.91 0.65 0.37 -0.55 8.47 8.03 1n4xM1 GLN 95 HA -0.46 0.34 1.09 -0.75 4.36 4.58 1n4xM1 GLN 95 HB2 -0.28 -0.09 0.08 -0.04 2.15 1.82 1n4xM1 GLN 95 HB3 -0.32 0.02 -0.05 -0.04 2.02 1.62 1n4xM1 GLN 95 HG2 -0.17 0.03 -0.04 -0.04 2.40 2.18 1n4xM1 GLN 95 HG3 -0.37 0.04 0.22 -0.04 2.39 2.24 1n4xM1 GLN 95 HE21 -0.12 0.51 0.01 -0.04 6.97 7.33 1n4xM1 GLN 95 HE22 -0.20 0.02 0.16 -0.04 7.69 7.62 1n4xM1 GLY 96 H -0.28 0.49 0.21 -0.55 8.43 8.31 1n4xM1 GLY 96 HA2 -0.40 0.23 0.85 -0.51 4.01 4.17 1n4xM1 GLY 96 HA3 -0.17 0.03 0.35 -0.51 4.01 3.71 1n4xM1 SER 97 H -0.18 0.08 -0.09 -0.55 8.46 7.72 1n4xM1 SER 97 HA 0.20 0.11 0.66 -0.75 4.49 4.70 1n4xM1 SER 97 HB2 -0.24 0.00 -0.09 -0.04 3.95 3.59 1n4xM1 SER 97 HB3 -0.35 0.02 -0.52 -0.04 3.93 3.04 1n4xM1 HIS 98 H -0.08 0.13 -0.12 -0.55 8.41 7.79 1n4xM1 HIS 98 HA 0.06 0.15 0.80 -0.75 4.63 4.89 1n4xM1 HIS 98 HB2 -0.03 -0.03 -0.09 -0.04 3.26 3.07 1n4xM1 HIS 98 HB3 0.01 0.11 -0.09 -0.04 3.20 3.18 1n4xM1 HIS 98 HD2 -0.01 -0.00 0.02 -0.04 6.97 6.93 1n4xM1 HIS 98 HE1 0.01 -0.12 -0.13 -0.04 7.75 7.46 1n4xM1 PHE 99 H 0.27 0.12 0.04 -0.55 8.34 8.21 1n4xM1 PHE 99 HA 0.01 0.05 0.51 -0.75 4.62 4.43 1n4xM1 PHE 99 HB2 0.03 -0.03 0.02 -0.04 3.15 3.13 1n4xM1 PHE 99 HB3 0.02 -0.01 0.07 -0.04 3.06 3.10 1n4xM1 PHE 99 HD2 0.01 -0.00 -0.18 -0.04 7.28 7.07 1n4xM1 PHE 99 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1n4xM1 PHE 99 HZ 0.01 -0.00 0.01 -0.04 7.32 7.29 1n4xM1 PRO 100 HA -1.62 -0.01 0.41 -0.51 4.44 2.71 1n4xM1 PRO 100 HB2 -0.49 0.14 0.02 -0.04 2.28 1.91 1n4xM1 PRO 100 HB3 -1.01 -0.05 0.08 -0.04 2.02 1.00 1n4xM1 PRO 100 HG2 -0.19 -0.09 -0.07 -0.04 2.03 1.63 1n4xM1 PRO 100 HG3 -0.16 0.25 0.03 -0.04 2.03 2.11 1n4xM1 PRO 100 HD2 -0.07 -0.00 0.11 -0.04 3.68 3.68 1n4xM1 PRO 100 HD3 -0.03 0.07 0.12 -0.04 3.65 3.77 1n4xM1 PRO 101 HA -0.37 0.13 0.65 -0.51 4.44 4.34 1n4xM1 PRO 101 HB2 -0.15 0.02 0.05 -0.04 2.28 2.15 1n4xM1 PRO 101 HB3 -0.17 -0.08 0.19 -0.04 2.02 1.92 1n4xM1 PRO 101 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 1n4xM1 PRO 101 HG3 0.05 -0.00 0.07 -0.04 2.03 2.11 1n4xM1 PRO 101 HD2 -0.56 0.07 0.22 -0.04 3.68 3.37 1n4xM1 PRO 101 HD3 -0.18 0.06 0.13 -0.04 3.65 3.62 1n4xM1 THR 102 H -0.50 0.22 0.40 -0.55 8.28 7.85 1n4xM1 THR 102 HA -0.04 0.23 1.03 -0.75 4.39 4.86 1n4xM1 THR 102 HB -0.04 -0.01 0.14 -0.04 4.32 4.37 1n4xM1 THR 102 HG23 -0.09 0.06 -0.12 -0.04 1.22 1.03 1n4xM1 PHE 103 H 0.24 0.21 0.23 -0.55 8.34 8.46 1n4xM1 PHE 103 HA 0.09 0.20 1.14 -0.75 4.62 5.30 1n4xM1 PHE 103 HB2 -0.00 -0.02 0.08 -0.04 3.15 3.17 1n4xM1 PHE 103 HB3 0.04 0.14 0.11 -0.04 3.06 3.31 1n4xM1 PHE 103 HD2 0.00 0.03 -0.06 -0.04 7.28 7.21 1n4xM1 PHE 103 HE2 -0.31 -0.00 -0.13 -0.04 7.38 6.89 1n4xM1 PHE 103 HZ -0.45 -0.02 -0.11 -0.04 7.32 6.70 1n4xM1 GLY 104 H 0.25 0.44 0.29 -0.55 8.43 8.87 1n4xM1 GLY 104 HA2 0.13 0.37 0.67 -0.51 4.01 4.67 1n4xM1 GLY 104 HA3 0.16 -0.11 0.37 -0.51 4.01 3.93 1n4xM1 GLY 105 H 0.15 0.09 0.28 -0.55 8.43 8.40 1n4xM1 GLY 105 HA2 0.18 0.10 0.46 -0.51 4.01 4.24 1n4xM1 GLY 105 HA3 0.13 0.01 0.44 -0.51 4.01 4.08 1n4xM1 GLY 106 H 0.21 -0.15 -0.40 -0.55 8.43 7.53 1n4xM1 GLY 106 HA2 -0.32 0.25 0.45 -0.51 4.01 3.89 1n4xM1 GLY 106 HA3 -0.26 0.12 0.65 -0.51 4.01 4.00 1n4xM1 THR 107 H -0.07 0.46 0.28 -0.55 8.28 8.41 1n4xM1 THR 107 HA 0.08 0.38 0.79 -0.75 4.39 4.88 1n4xM1 THR 107 HB 0.15 -0.14 0.04 -0.04 4.32 4.33 1n4xM1 THR 107 HG23 0.04 -0.02 -0.40 -0.04 1.22 0.79 1n4xM1 LYS 108 H 0.11 0.49 0.21 -0.55 8.42 8.67 1n4xM1 LYS 108 HA 0.09 0.22 0.86 -0.75 4.32 4.74 1n4xM1 LYS 108 HB2 0.06 0.03 0.09 -0.04 1.87 2.01 1n4xM1 LYS 108 HB3 0.14 -0.07 0.27 -0.04 1.79 2.08 1n4xM1 LYS 108 HG2 0.08 -0.02 -0.36 -0.04 1.46 1.12 1n4xM1 LYS 108 HG3 0.05 0.03 -0.09 -0.04 1.46 1.41 1n4xM1 LYS 108 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 1n4xM1 LYS 108 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 1n4xM1 LYS 108 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1n4xM1 LYS 108 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.88 1n4xM1 LEU 109 H 0.20 0.65 0.40 -0.55 8.37 9.07 1n4xM1 LEU 109 HA 0.07 0.15 0.71 -0.75 4.35 4.53 1n4xM1 LEU 109 HB2 0.11 -0.01 0.05 -0.04 1.64 1.74 1n4xM1 LEU 109 HB3 0.28 -0.03 0.22 -0.04 1.64 2.07 1n4xM1 LEU 109 HG 0.06 -0.02 -0.24 -0.04 1.64 1.40 1n4xM1 LEU 109 HD13 -0.06 0.04 -0.06 -0.04 0.93 0.82 1n4xM1 LEU 109 HD23 0.05 0.01 -0.19 -0.04 0.89 0.71 1n4xM1 GLU 110 H 0.07 0.57 0.24 -0.55 8.60 8.93 1n4xM1 GLU 110 HA 0.06 0.12 0.88 -0.75 4.29 4.60 1n4xM1 GLU 110 HB2 0.06 0.03 0.06 -0.04 2.09 2.20 1n4xM1 GLU 110 HB3 0.07 0.01 -0.15 -0.04 1.99 1.88 1n4xM1 GLU 110 HG2 0.13 0.06 -0.18 -0.04 2.34 2.30 1n4xM1 GLU 110 HG3 0.10 -0.03 -0.20 -0.04 2.34 2.17 1n4xM1 ILE 111 H 0.04 0.10 0.16 -0.55 8.25 8.01 1n4xM1 ILE 111 HA 0.02 0.27 0.64 -0.75 4.18 4.36 1n4xM1 ILE 111 HB 0.03 -0.01 0.11 -0.04 1.89 1.98 1n4xM1 ILE 111 HG12 0.02 -0.00 0.03 -0.04 1.49 1.50 1n4xM1 ILE 111 HG13 0.02 -0.02 0.08 -0.04 1.21 1.25 1n4xM1 ILE 111 HG23 0.02 0.01 -0.05 -0.04 0.93 0.87 1n4xM1 ILE 111 HD13 0.01 0.03 0.10 -0.04 0.88 0.98 1n4xM1 ALA 112 H 0.01 0.25 0.16 -0.55 8.40 8.28 1n4xM1 ALA 112 HA 0.01 0.01 0.11 -0.75 4.34 3.71 1n4xM1 ALA 112 HB3 0.02 0.07 -0.01 -0.04 1.41 1.45