============================================================================= 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 3 0.840 17.662 43.267 247.328 -99.200 -91.000 PHE 7 1.000 20.737 40.231 252.123 -99.200 -91.000 TYR 10 0.840 25.643 39.182 257.963 -99.200 -91.000 PHE 14 1.000 31.124 39.689 254.757 -99.200 -91.000 TYR 31 0.840 33.338 52.686 225.773 -99.200 -91.000 PHE 33 1.000 31.629 63.058 225.704 -99.200 -91.000 HIS 35 0.900 39.110 58.431 228.983 -99.200 -91.000 PHE 41 1.000 27.736 45.436 246.823 -99.200 -91.000 TRP 51 1.040 30.386 28.899 252.590 -99.200 -91.000 TRP6 51 1.020 28.839 30.038 253.966 -99.200 -91.000 PHE 52 1.000 29.040 35.812 253.393 -99.200 -91.000 TYR 64 0.840 29.878 38.369 237.247 -99.200 -91.000 TYR 74 0.840 27.109 39.994 244.391 -99.200 -91.000 HIS 83 0.900 19.164 54.114 241.540 -99.200 -91.000 PHE 85 1.000 23.166 45.607 247.186 -99.200 -91.000 PHE 92 1.000 19.444 49.515 256.817 -99.200 -91.000 PHE 120 1.000 32.686 61.010 230.200 -99.200 -91.000 TRP 126 1.040 29.935 64.504 240.776 -99.200 -91.000 TRP6 126 1.020 27.798 64.336 239.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n3eA1 THR 3 HA -0.17 -0.04 0.16 -0.75 4.39 3.59 1n3eA1 LYS 4 H -0.22 0.16 0.07 -0.55 8.42 7.87 1n3eA1 LYS 4 HA -0.26 0.15 0.88 -0.75 4.32 4.33 1n3eA1 LYS 4 HB2 -0.09 -0.01 0.07 -0.04 1.87 1.80 1n3eA1 LYS 4 HB3 -0.07 -0.02 0.01 -0.04 1.79 1.67 1n3eA1 LYS 4 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.35 1n3eA1 LYS 4 HG3 -0.03 0.02 0.06 -0.04 1.46 1.46 1n3eA1 LYS 4 HD2 -0.05 0.14 -0.19 -0.04 1.69 1.54 1n3eA1 LYS 4 HD3 -0.04 -0.02 -0.08 -0.04 1.68 1.50 1n3eA1 LYS 4 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1n3eA1 LYS 4 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1n3eA1 TYR 5 H -0.10 0.16 0.09 -0.55 8.29 7.89 1n3eA1 TYR 5 HA 0.05 0.17 0.63 -0.75 4.56 4.66 1n3eA1 TYR 5 HB2 0.18 0.01 -0.04 -0.04 3.06 3.17 1n3eA1 TYR 5 HB3 0.30 -0.08 0.03 -0.04 2.98 3.19 1n3eA1 TYR 5 HD2 0.08 -0.01 -0.04 -0.04 7.15 7.14 1n3eA1 TYR 5 HE2 0.15 0.13 -0.02 -0.04 6.85 7.07 1n3eA1 ASN 6 H 0.23 0.14 0.15 -0.55 8.53 8.50 1n3eA1 ASN 6 HA 0.10 0.13 0.58 -0.75 4.76 4.81 1n3eA1 ASN 6 HB2 0.05 0.14 0.14 -0.04 2.88 3.17 1n3eA1 ASN 6 HB3 0.13 -0.04 0.17 -0.04 2.79 3.00 1n3eA1 ASN 6 HD21 0.03 0.02 0.05 -0.04 7.03 7.08 1n3eA1 ASN 6 HD22 0.03 0.10 0.06 -0.04 7.74 7.89 1n3eA1 LYS 7 H 0.07 0.21 0.20 -0.55 8.42 8.34 1n3eA1 LYS 7 HA 0.01 0.15 0.38 -0.75 4.32 4.10 1n3eA1 LYS 7 HB2 0.07 0.10 0.14 -0.04 1.87 2.14 1n3eA1 LYS 7 HB3 0.02 -0.05 0.15 -0.04 1.79 1.87 1n3eA1 LYS 7 HG2 -0.11 -0.03 -0.26 -0.04 1.46 1.02 1n3eA1 LYS 7 HG3 -0.15 0.04 0.02 -0.04 1.46 1.33 1n3eA1 LYS 7 HD2 0.13 0.05 0.01 -0.04 1.69 1.84 1n3eA1 LYS 7 HD3 0.04 -0.02 0.00 -0.04 1.68 1.66 1n3eA1 LYS 7 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1n3eA1 LYS 7 HE3 0.07 0.02 -0.03 -0.04 2.99 3.01 1n3eA1 GLU 8 H 0.02 0.11 -0.07 -0.55 8.60 8.11 1n3eA1 GLU 8 HA -0.05 0.11 0.42 -0.75 4.29 4.02 1n3eA1 GLU 8 HB2 0.05 -0.00 0.01 -0.04 2.09 2.10 1n3eA1 GLU 8 HB3 0.02 0.06 0.04 -0.04 1.99 2.07 1n3eA1 GLU 8 HG2 0.01 -0.11 0.10 -0.04 2.34 2.31 1n3eA1 GLU 8 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 1n3eA1 PHE 9 H 0.18 0.07 -0.31 -0.55 8.34 7.73 1n3eA1 PHE 9 HA 0.00 0.05 0.40 -0.75 4.62 4.32 1n3eA1 PHE 9 HB2 -0.01 -0.02 0.08 -0.04 3.15 3.16 1n3eA1 PHE 9 HB3 0.03 0.18 0.14 -0.04 3.06 3.37 1n3eA1 PHE 9 HD2 -0.01 -0.00 -0.04 -0.04 7.28 7.18 1n3eA1 PHE 9 HE2 -0.19 0.03 -0.09 -0.04 7.38 7.09 1n3eA1 PHE 9 HZ -0.16 0.02 -0.06 -0.04 7.32 7.08 1n3eA1 LEU 10 H 0.03 0.49 -0.12 -0.55 8.37 8.22 1n3eA1 LEU 10 HA -0.33 -0.01 0.34 -0.75 4.35 3.60 1n3eA1 LEU 10 HB2 -0.15 0.06 0.07 -0.04 1.64 1.58 1n3eA1 LEU 10 HB3 0.10 0.06 -0.04 -0.04 1.64 1.73 1n3eA1 LEU 10 HG 0.24 0.05 -0.14 -0.04 1.64 1.75 1n3eA1 LEU 10 HD13 0.25 0.05 -0.19 -0.04 0.93 1.00 1n3eA1 LEU 10 HD23 -0.05 -0.02 -0.16 -0.04 0.89 0.63 1n3eA1 LEU 11 H -0.36 0.51 -0.19 -0.55 8.37 7.78 1n3eA1 LEU 11 HA -0.41 0.07 0.44 -0.75 4.35 3.70 1n3eA1 LEU 11 HB2 -0.23 0.09 0.21 -0.04 1.64 1.67 1n3eA1 LEU 11 HB3 -0.15 -0.03 -0.01 -0.04 1.64 1.40 1n3eA1 LEU 11 HG -1.24 0.02 0.04 -0.04 1.64 0.42 1n3eA1 LEU 11 HD13 -0.18 -0.02 -0.05 -0.04 0.93 0.64 1n3eA1 LEU 11 HD23 -0.11 0.00 0.04 -0.04 0.89 0.78 1n3eA1 TYR 12 H 0.01 0.51 -0.11 -0.55 8.29 8.15 1n3eA1 TYR 12 HA -0.02 0.03 0.44 -0.75 4.56 4.25 1n3eA1 TYR 12 HB2 -0.01 -0.01 0.12 -0.04 3.06 3.12 1n3eA1 TYR 12 HB3 -0.07 0.12 0.20 -0.04 2.98 3.19 1n3eA1 TYR 12 HD2 -0.01 0.03 -0.11 -0.04 7.15 7.02 1n3eA1 TYR 12 HE2 0.09 -0.00 -0.05 -0.04 6.85 6.84 1n3eA1 LEU 13 H -0.15 0.74 -0.05 -0.55 8.37 8.37 1n3eA1 LEU 13 HA -0.01 -0.02 0.38 -0.75 4.35 3.95 1n3eA1 LEU 13 HB2 -0.63 0.05 0.06 -0.04 1.64 1.07 1n3eA1 LEU 13 HB3 -0.35 0.07 0.05 -0.04 1.64 1.38 1n3eA1 LEU 13 HG 0.13 -0.04 -0.16 -0.04 1.64 1.53 1n3eA1 LEU 13 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 1n3eA1 LEU 13 HD23 -0.12 0.00 -0.09 -0.04 0.89 0.64 1n3eA1 ALA 14 H -0.08 0.68 -0.25 -0.55 8.40 8.21 1n3eA1 ALA 14 HA 0.04 -0.04 0.35 -0.75 4.34 3.94 1n3eA1 ALA 14 HB3 0.07 0.05 -0.08 -0.04 1.41 1.41 1n3eA1 GLY 15 H -0.07 0.48 -0.21 -0.55 8.43 8.09 1n3eA1 GLY 15 HA2 -0.05 -0.01 0.49 -0.51 4.01 3.93 1n3eA1 GLY 15 HA3 -0.09 0.09 0.32 -0.51 4.01 3.82 1n3eA1 PHE 16 H -0.06 0.47 -0.14 -0.55 8.34 8.05 1n3eA1 PHE 16 HA -0.15 0.03 0.43 -0.75 4.62 4.17 1n3eA1 PHE 16 HB2 -0.35 0.06 0.10 -0.04 3.15 2.92 1n3eA1 PHE 16 HB3 -0.03 0.07 0.09 -0.04 3.06 3.16 1n3eA1 PHE 16 HD2 -0.04 0.02 -0.10 -0.04 7.28 7.12 1n3eA1 PHE 16 HE2 -0.15 0.02 -0.04 -0.04 7.38 7.17 1n3eA1 PHE 16 HZ -0.41 -0.02 0.00 -0.04 7.32 6.85 1n3eA1 VAL 17 H 0.10 0.67 -0.19 -0.55 8.24 8.27 1n3eA1 VAL 17 HA 0.07 -0.02 0.45 -0.75 4.13 3.88 1n3eA1 VAL 17 HB 0.14 0.11 0.15 -0.04 2.12 2.48 1n3eA1 VAL 17 HG13 0.20 -0.03 -0.18 -0.04 0.97 0.92 1n3eA1 VAL 17 HG23 0.41 0.03 -0.04 -0.04 0.95 1.31 1n3eA1 ASP 18 H -0.01 0.64 -0.02 -0.55 8.40 8.47 1n3eA1 ASP 18 HA -0.02 -0.07 0.36 -0.75 4.63 4.15 1n3eA1 ASP 18 HB2 -0.04 0.17 0.22 -0.04 2.71 3.02 1n3eA1 ASP 18 HB3 -0.04 0.02 0.07 -0.04 2.70 2.71 1n3eA1 GLY 19 H -0.16 0.21 -0.74 -0.55 8.43 7.19 1n3eA1 GLY 19 HA2 -0.15 0.04 0.63 -0.51 4.01 4.03 1n3eA1 GLY 19 HA3 -0.27 -0.01 0.34 -0.51 4.01 3.55 1n3eA1 ASP 20 H -0.42 0.60 0.26 -0.55 8.40 8.30 1n3eA1 ASP 20 HA -0.16 0.29 1.17 -0.75 4.63 5.18 1n3eA1 ASP 20 HB2 -0.37 -0.01 0.14 -0.04 2.71 2.43 1n3eA1 ASP 20 HB3 -0.14 -0.07 0.27 -0.04 2.70 2.72 1n3eA1 GLY 21 H -0.10 0.58 0.13 -0.55 8.43 8.50 1n3eA1 GLY 21 HA2 -0.09 0.09 0.97 -0.51 4.01 4.47 1n3eA1 GLY 21 HA3 -0.04 -0.11 0.50 -0.51 4.01 3.84 1n3eA1 SER 22 H -0.19 0.48 0.35 -0.55 8.46 8.56 1n3eA1 SER 22 HA -0.03 0.12 0.55 -0.75 4.49 4.37 1n3eA1 SER 22 HB2 -0.07 0.13 -0.29 -0.04 3.95 3.68 1n3eA1 SER 22 HB3 -0.09 -0.10 -0.05 -0.04 3.93 3.65 1n3eA1 ILE 23 H 0.02 0.27 0.06 -0.55 8.25 8.05 1n3eA1 ILE 23 HA 0.12 0.20 0.95 -0.75 4.18 4.69 1n3eA1 ILE 23 HB 0.06 -0.03 0.12 -0.04 1.89 2.00 1n3eA1 ILE 23 HG12 0.34 0.04 -0.01 -0.04 1.49 1.82 1n3eA1 ILE 23 HG13 0.15 -0.07 -0.29 -0.04 1.21 0.97 1n3eA1 ILE 23 HG23 0.10 -0.00 -0.22 -0.04 0.93 0.77 1n3eA1 ILE 23 HD13 0.12 0.01 -0.06 -0.04 0.88 0.91 1n3eA1 ILE 24 H 0.05 0.73 0.23 -0.55 8.25 8.71 1n3eA1 ILE 24 HA 0.02 0.16 0.92 -0.75 4.18 4.52 1n3eA1 ILE 24 HB 0.01 -0.05 -0.03 -0.04 1.89 1.77 1n3eA1 ILE 24 HG12 -0.01 0.04 -0.31 -0.04 1.49 1.17 1n3eA1 ILE 24 HG13 -0.02 0.01 -0.36 -0.04 1.21 0.80 1n3eA1 ILE 24 HG23 0.00 0.01 -0.19 -0.04 0.93 0.71 1n3eA1 ILE 24 HD13 -0.03 -0.00 -0.17 -0.04 0.88 0.63 1n3eA1 ALA 25 H 0.02 0.28 0.18 -0.55 8.40 8.32 1n3eA1 ALA 25 HA 0.03 0.28 0.98 -0.75 4.34 4.88 1n3eA1 ALA 25 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 1n3eA1 GLN 26 H 0.01 0.69 0.32 -0.55 8.47 8.94 1n3eA1 GLN 26 HA -0.01 0.20 0.95 -0.75 4.36 4.74 1n3eA1 GLN 26 HB2 0.00 -0.03 -0.11 -0.04 2.15 1.97 1n3eA1 GLN 26 HB3 0.00 0.03 -0.02 -0.04 2.02 1.98 1n3eA1 GLN 26 HG2 0.00 0.07 -0.46 -0.04 2.40 1.98 1n3eA1 GLN 26 HG3 0.01 -0.00 -0.33 -0.04 2.39 2.02 1n3eA1 GLN 26 HE21 0.01 0.01 -0.14 -0.04 6.97 6.80 1n3eA1 GLN 26 HE22 0.01 -0.02 -0.22 -0.04 7.69 7.42 1n3eA1 ILE 27 H -0.03 0.26 0.11 -0.55 8.25 8.04 1n3eA1 ILE 27 HA -0.02 0.18 0.72 -0.75 4.18 4.30 1n3eA1 ILE 27 HB -0.09 0.05 0.03 -0.04 1.89 1.84 1n3eA1 ILE 27 HG12 -0.16 0.03 -0.14 -0.04 1.49 1.17 1n3eA1 ILE 27 HG13 -0.09 -0.09 -0.21 -0.04 1.21 0.78 1n3eA1 ILE 27 HG23 -0.16 0.00 -0.24 -0.04 0.93 0.49 1n3eA1 ILE 27 HD13 -0.14 0.03 -0.20 -0.04 0.88 0.52 1n3eA1 LYS 28 H 0.01 0.83 0.20 -0.55 8.42 8.90 1n3eA1 LYS 28 HA 0.06 0.21 0.93 -0.75 4.32 4.76 1n3eA1 LYS 28 HB2 -0.04 -0.02 0.09 -0.04 1.87 1.86 1n3eA1 LYS 28 HB3 0.02 0.06 -0.05 -0.04 1.79 1.79 1n3eA1 LYS 28 HG2 0.02 0.02 -0.14 -0.04 1.46 1.32 1n3eA1 LYS 28 HG3 0.01 -0.03 -0.27 -0.04 1.46 1.13 1n3eA1 LYS 28 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.54 1n3eA1 LYS 28 HD3 0.03 0.02 -0.08 -0.04 1.68 1.61 1n3eA1 LYS 28 HE2 0.02 0.01 -0.11 -0.04 2.99 2.87 1n3eA1 LYS 28 HE3 0.01 -0.03 -0.14 -0.04 2.99 2.79 1n3eA1 PRO 29 HA 0.10 0.25 0.64 -0.51 4.44 4.92 1n3eA1 PRO 29 HB2 0.07 0.01 0.01 -0.04 2.28 2.33 1n3eA1 PRO 29 HB3 0.25 0.04 0.09 -0.04 2.02 2.36 1n3eA1 PRO 29 HG2 0.08 0.00 0.14 -0.04 2.03 2.21 1n3eA1 PRO 29 HG3 0.09 0.01 0.10 -0.04 2.03 2.19 1n3eA1 PRO 29 HD2 0.08 0.04 0.30 -0.04 3.68 4.05 1n3eA1 PRO 29 HD3 0.13 0.23 0.24 -0.04 3.65 4.21 1n3eA1 ASN 30 H -0.06 0.86 0.15 -0.55 8.53 8.93 1n3eA1 ASN 30 HA 0.06 -0.02 0.41 -0.75 4.76 4.46 1n3eA1 ASN 30 HB2 0.21 0.29 -0.09 -0.04 2.88 3.25 1n3eA1 ASN 30 HB3 0.60 -0.06 -0.15 -0.04 2.79 3.14 1n3eA1 ASN 30 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.94 1n3eA1 ASN 30 HD22 0.39 0.03 -0.09 -0.04 7.74 8.04 1n3eA1 GLN 31 H 0.00 0.15 0.12 -0.55 8.47 8.20 1n3eA1 GLN 31 HA -0.03 0.14 0.40 -0.75 4.36 4.11 1n3eA1 GLN 31 HB2 -0.02 -0.06 0.13 -0.04 2.15 2.15 1n3eA1 GLN 31 HB3 -0.04 0.05 -0.07 -0.04 2.02 1.92 1n3eA1 GLN 31 HG2 -0.02 0.00 0.03 -0.04 2.40 2.37 1n3eA1 GLN 31 HG3 -0.03 0.07 0.06 -0.04 2.39 2.45 1n3eA1 GLN 31 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 1n3eA1 GLN 31 HE22 -0.03 0.05 0.00 -0.04 7.69 7.68 1n3eA1 SER 32 H -0.06 0.00 -0.25 -0.55 8.46 7.60 1n3eA1 SER 32 HA -0.14 0.05 0.31 -0.75 4.49 3.96 1n3eA1 SER 32 HB2 -0.17 -0.02 0.05 -0.04 3.95 3.77 1n3eA1 SER 32 HB3 -0.42 -0.02 -0.05 -0.04 3.93 3.40 1n3eA1 TYR 33 H 0.02 0.29 -0.50 -0.55 8.29 7.55 1n3eA1 TYR 33 HA -0.07 0.08 0.53 -0.75 4.56 4.35 1n3eA1 TYR 33 HB2 -0.04 -0.03 -0.17 -0.04 3.06 2.78 1n3eA1 TYR 33 HB3 -0.04 -0.03 -0.05 -0.04 2.98 2.82 1n3eA1 TYR 33 HD2 0.00 0.12 -0.11 -0.04 7.15 7.13 1n3eA1 TYR 33 HE2 0.02 0.00 -0.10 -0.04 6.85 6.74 1n3eA1 LYS 34 H -0.05 0.11 0.18 -0.55 8.42 8.10 1n3eA1 LYS 34 HA -0.23 0.10 0.42 -0.75 4.32 3.86 1n3eA1 LYS 34 HB2 -0.27 0.01 0.18 -0.04 1.87 1.75 1n3eA1 LYS 34 HB3 -0.31 -0.07 0.21 -0.04 1.79 1.58 1n3eA1 LYS 34 HG2 -1.94 0.02 -0.10 -0.04 1.46 -0.60 1n3eA1 LYS 34 HG3 -0.84 -0.01 -0.05 -0.04 1.46 0.52 1n3eA1 LYS 34 HD2 -0.53 0.08 0.04 -0.04 1.69 1.24 1n3eA1 LYS 34 HD3 -0.31 -0.07 0.05 -0.04 1.68 1.31 1n3eA1 LYS 34 HE2 -0.20 0.12 0.14 -0.04 2.99 3.01 1n3eA1 LYS 34 HE3 -0.10 -0.01 -0.00 -0.04 2.99 2.84 1n3eA1 PHE 35 H -0.19 0.07 -0.14 -0.55 8.34 7.53 1n3eA1 PHE 35 HA -0.15 0.27 0.87 -0.75 4.62 4.85 1n3eA1 PHE 35 HB2 -0.98 0.01 0.09 -0.04 3.15 2.22 1n3eA1 PHE 35 HB3 -0.44 0.01 0.18 -0.04 3.06 2.76 1n3eA1 PHE 35 HD2 -0.46 0.01 0.02 -0.04 7.28 6.81 1n3eA1 PHE 35 HE2 -0.07 0.06 -0.03 -0.04 7.38 7.29 1n3eA1 PHE 35 HZ -0.04 0.07 -0.41 -0.04 7.32 6.90 1n3eA1 LYS 36 H -0.02 0.64 -0.64 -0.55 8.42 7.85 1n3eA1 LYS 36 HA -0.02 0.23 0.24 -0.75 4.32 4.02 1n3eA1 LYS 36 HB2 -0.20 0.18 -0.04 -0.04 1.87 1.76 1n3eA1 LYS 36 HB3 -0.19 -0.16 0.04 -0.04 1.79 1.43 1n3eA1 LYS 36 HG2 -0.02 0.01 -0.35 -0.04 1.46 1.06 1n3eA1 LYS 36 HG3 -0.04 -0.03 -0.08 -0.04 1.46 1.26 1n3eA1 LYS 36 HD2 -0.05 -0.21 0.06 -0.04 1.69 1.44 1n3eA1 LYS 36 HD3 -0.05 0.39 0.08 -0.04 1.68 2.06 1n3eA1 LYS 36 HE2 -0.05 0.09 0.04 -0.04 2.99 3.02 1n3eA1 LYS 36 HE3 -0.03 -0.10 0.01 -0.04 2.99 2.83 1n3eA1 HIS 37 H 0.07 0.09 -0.60 -0.55 8.41 7.42 1n3eA1 HIS 37 HA 0.01 0.23 0.66 -0.75 4.63 4.78 1n3eA1 HIS 37 HB2 0.28 -0.00 -0.19 -0.04 3.26 3.30 1n3eA1 HIS 37 HB3 0.13 -0.07 -0.30 -0.04 3.20 2.92 1n3eA1 HIS 37 HD2 0.14 0.17 -0.11 -0.04 6.97 7.14 1n3eA1 HIS 37 HE1 0.04 -0.05 -0.12 -0.04 7.75 7.58 1n3eA1 GLN 38 H -0.13 0.77 0.24 -0.55 8.47 8.80 1n3eA1 GLN 38 HA -0.20 0.14 0.90 -0.75 4.36 4.44 1n3eA1 GLN 38 HB2 -1.74 -0.03 -0.03 -0.04 2.15 0.31 1n3eA1 GLN 38 HB3 -0.55 0.03 0.06 -0.04 2.02 1.52 1n3eA1 GLN 38 HG2 -0.10 0.08 -0.66 -0.04 2.40 1.68 1n3eA1 GLN 38 HG3 -0.13 -0.01 -0.01 -0.04 2.39 2.20 1n3eA1 GLN 38 HE21 0.06 -0.05 -0.05 -0.04 6.97 6.89 1n3eA1 GLN 38 HE22 0.04 0.08 -0.02 -0.04 7.69 7.75 1n3eA1 LEU 39 H 0.07 0.16 0.14 -0.55 8.37 8.20 1n3eA1 LEU 39 HA -0.01 0.20 0.83 -0.75 4.35 4.62 1n3eA1 LEU 39 HB2 0.06 -0.03 0.13 -0.04 1.64 1.76 1n3eA1 LEU 39 HB3 0.00 0.02 -0.04 -0.04 1.64 1.58 1n3eA1 LEU 39 HG -0.00 -0.01 -0.09 -0.04 1.64 1.49 1n3eA1 LEU 39 HD13 -0.17 0.01 -0.07 -0.04 0.93 0.66 1n3eA1 LEU 39 HD23 -0.21 0.01 -0.12 -0.04 0.89 0.53 1n3eA1 SER 40 H 0.00 0.70 0.38 -0.55 8.46 9.00 1n3eA1 SER 40 HA 0.03 0.15 0.91 -0.75 4.49 4.83 1n3eA1 SER 40 HB2 0.01 0.01 -0.16 -0.04 3.95 3.76 1n3eA1 SER 40 HB3 0.01 -0.05 0.02 -0.04 3.93 3.88 1n3eA1 LEU 41 H 0.05 0.24 0.20 -0.55 8.37 8.32 1n3eA1 LEU 41 HA 0.05 0.30 1.14 -0.75 4.35 5.08 1n3eA1 LEU 41 HB2 0.08 -0.00 0.07 -0.04 1.64 1.75 1n3eA1 LEU 41 HB3 0.08 0.03 0.01 -0.04 1.64 1.72 1n3eA1 LEU 41 HG 0.05 -0.12 -0.67 -0.04 1.64 0.86 1n3eA1 LEU 41 HD13 0.08 0.00 -0.10 -0.04 0.93 0.88 1n3eA1 LEU 41 HD23 0.06 0.01 0.02 -0.04 0.89 0.94 1n3eA1 THR 42 H 0.06 0.77 0.33 -0.55 8.28 8.88 1n3eA1 THR 42 HA 0.06 0.27 1.04 -0.75 4.39 5.01 1n3eA1 THR 42 HB -0.00 -0.06 -0.06 -0.04 4.32 4.15 1n3eA1 THR 42 HG23 -0.06 -0.02 -0.29 -0.04 1.22 0.80 1n3eA1 PHE 43 H 0.14 0.67 0.34 -0.55 8.34 8.93 1n3eA1 PHE 43 HA 0.05 0.23 1.11 -0.75 4.62 5.25 1n3eA1 PHE 43 HB2 0.14 -0.01 0.07 -0.04 3.15 3.31 1n3eA1 PHE 43 HB3 0.05 0.00 0.19 -0.04 3.06 3.26 1n3eA1 PHE 43 HD2 0.10 -0.04 -0.07 -0.04 7.28 7.24 1n3eA1 PHE 43 HE2 0.13 -0.03 -0.14 -0.04 7.38 7.30 1n3eA1 PHE 43 HZ 0.20 -0.01 -0.14 -0.04 7.32 7.33 1n3eA1 GLN 44 H -0.49 0.65 0.35 -0.55 8.47 8.43 1n3eA1 GLN 44 HA -0.41 0.32 1.10 -0.75 4.36 4.62 1n3eA1 GLN 44 HB2 -0.20 0.10 0.06 -0.04 2.15 2.08 1n3eA1 GLN 44 HB3 -0.18 -0.10 -0.32 -0.04 2.02 1.37 1n3eA1 GLN 44 HG2 -0.15 -0.03 -0.09 -0.04 2.40 2.09 1n3eA1 GLN 44 HG3 -0.13 0.01 -0.41 -0.04 2.39 1.81 1n3eA1 GLN 44 HE21 -0.05 -0.02 -0.14 -0.04 6.97 6.72 1n3eA1 GLN 44 HE22 -0.06 0.04 -0.16 -0.04 7.69 7.47 1n3eA1 VAL 45 H -0.10 0.45 0.31 -0.55 8.24 8.35 1n3eA1 VAL 45 HA -0.05 0.22 0.85 -0.75 4.13 4.40 1n3eA1 VAL 45 HB 0.13 -0.10 0.10 -0.04 2.12 2.21 1n3eA1 VAL 45 HG13 0.34 0.02 -0.17 -0.04 0.97 1.12 1n3eA1 VAL 45 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.67 1n3eA1 THR 46 H -0.01 0.49 0.22 -0.55 8.28 8.44 1n3eA1 THR 46 HA 0.00 0.23 1.05 -0.75 4.39 4.91 1n3eA1 THR 46 HB -0.04 0.09 0.11 -0.04 4.32 4.45 1n3eA1 THR 46 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.13 1n3eA1 GLN 47 H 0.00 0.57 0.28 -0.55 8.47 8.77 1n3eA1 GLN 47 HA -0.01 0.07 0.44 -0.75 4.36 4.10 1n3eA1 GLN 47 HB2 0.06 0.14 -0.40 -0.04 2.15 1.91 1n3eA1 GLN 47 HB3 -0.02 -0.08 -0.20 -0.04 2.02 1.69 1n3eA1 GLN 47 HG2 -0.20 -0.03 -0.05 -0.04 2.40 2.07 1n3eA1 GLN 47 HG3 -0.08 -0.06 0.06 -0.04 2.39 2.27 1n3eA1 GLN 47 HE21 0.01 -0.03 0.11 -0.04 6.97 7.01 1n3eA1 GLN 47 HE22 0.08 0.60 0.53 -0.04 7.69 8.85 1n3eA1 LYS 48 H -0.02 0.17 0.15 -0.55 8.42 8.16 1n3eA1 LYS 48 HA -0.00 0.21 0.63 -0.75 4.32 4.40 1n3eA1 LYS 48 HB2 -0.01 0.08 0.19 -0.04 1.87 2.09 1n3eA1 LYS 48 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.83 1n3eA1 LYS 48 HG2 0.02 -0.26 -0.03 -0.04 1.46 1.16 1n3eA1 LYS 48 HG3 0.01 0.14 0.17 -0.04 1.46 1.74 1n3eA1 LYS 48 HD2 0.00 0.05 0.06 -0.04 1.69 1.76 1n3eA1 LYS 48 HD3 0.02 -0.01 0.02 -0.04 1.68 1.66 1n3eA1 LYS 48 HE2 0.02 -0.05 0.04 -0.04 2.99 2.96 1n3eA1 LYS 48 HE3 0.01 0.04 0.05 -0.04 2.99 3.04 1n3eA1 THR 49 H 0.01 0.75 0.24 -0.55 8.28 8.74 1n3eA1 THR 49 HA 0.02 0.07 0.23 -0.75 4.39 3.96 1n3eA1 THR 49 HB 0.03 0.03 0.03 -0.04 4.32 4.37 1n3eA1 THR 49 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.20 1n3eA1 GLN 50 H 0.04 0.13 -0.19 -0.55 8.47 7.90 1n3eA1 GLN 50 HA 0.10 0.13 0.51 -0.75 4.36 4.34 1n3eA1 GLN 50 HB2 0.10 0.03 0.10 -0.04 2.15 2.35 1n3eA1 GLN 50 HB3 0.06 0.03 0.10 -0.04 2.02 2.17 1n3eA1 GLN 50 HG2 0.04 -0.01 0.04 -0.04 2.40 2.43 1n3eA1 GLN 50 HG3 0.06 -0.03 -0.07 -0.04 2.39 2.31 1n3eA1 GLN 50 HE21 0.04 0.03 0.00 -0.04 6.97 6.99 1n3eA1 GLN 50 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 1n3eA1 ARG 51 H 0.02 0.56 -0.45 -0.55 8.46 8.04 1n3eA1 ARG 51 HA 0.13 0.21 0.89 -0.75 4.34 4.82 1n3eA1 ARG 51 HB2 -0.09 0.09 0.04 -0.04 1.90 1.91 1n3eA1 ARG 51 HB3 -0.34 -0.06 0.13 -0.04 1.80 1.48 1n3eA1 ARG 51 HG2 0.24 0.04 -0.01 -0.04 1.67 1.89 1n3eA1 ARG 51 HG3 0.08 -0.04 -0.16 -0.04 1.67 1.50 1n3eA1 ARG 51 HD2 -0.14 -0.00 0.02 -0.04 3.22 3.05 1n3eA1 ARG 51 HD3 0.05 0.03 -0.01 -0.04 3.22 3.25 1n3eA1 ARG 52 H 0.03 0.50 -0.34 -0.55 8.46 8.10 1n3eA1 ARG 52 HA -0.04 -0.01 0.25 -0.75 4.34 3.79 1n3eA1 ARG 52 HB2 0.04 -0.03 0.07 -0.04 1.90 1.94 1n3eA1 ARG 52 HB3 0.07 0.38 0.14 -0.04 1.80 2.36 1n3eA1 ARG 52 HG2 0.11 0.03 -0.19 -0.04 1.67 1.58 1n3eA1 ARG 52 HG3 0.08 -0.12 -0.41 -0.04 1.67 1.17 1n3eA1 ARG 52 HD2 0.05 -0.01 -0.05 -0.04 3.22 3.17 1n3eA1 ARG 52 HD3 0.07 0.04 -0.06 -0.04 3.22 3.23 1n3eA1 TRP 53 H 0.20 0.18 -0.60 -0.55 7.97 7.21 1n3eA1 TRP 53 HA 0.03 0.05 0.35 -0.75 4.62 4.30 1n3eA1 TRP 53 HB2 0.03 0.02 0.00 -0.04 3.23 3.24 1n3eA1 TRP 53 HB3 0.04 0.04 0.03 -0.04 3.23 3.30 1n3eA1 TRP 53 HD1 0.05 0.13 0.01 -0.04 7.22 7.36 1n3eA1 TRP 53 HE1 0.05 0.03 0.06 -0.04 10.20 10.29 1n3eA1 TRP 53 HE3 0.03 -0.04 -0.40 -0.04 7.59 7.15 1n3eA1 TRP 53 HZ2 0.06 0.01 -0.00 -0.04 7.44 7.47 1n3eA1 TRP 53 HZ3 0.07 0.01 -0.07 -0.04 7.13 7.10 1n3eA1 TRP 53 HH2 0.15 0.01 -0.02 -0.04 7.19 7.29 1n3eA1 PHE 54 H -1.18 0.67 -0.15 -0.55 8.34 7.13 1n3eA1 PHE 54 HA -0.69 0.05 0.39 -0.75 4.62 3.61 1n3eA1 PHE 54 HB2 -1.91 -0.01 0.10 -0.04 3.15 1.29 1n3eA1 PHE 54 HB3 -0.77 0.07 0.06 -0.04 3.06 2.39 1n3eA1 PHE 54 HD2 -0.51 -0.01 -0.17 -0.04 7.28 6.55 1n3eA1 PHE 54 HE2 -0.55 0.01 -0.09 -0.04 7.38 6.71 1n3eA1 PHE 54 HZ -0.90 0.01 -0.07 -0.04 7.32 6.32 1n3eA1 LEU 55 H -0.11 0.20 -0.24 -0.55 8.37 7.67 1n3eA1 LEU 55 HA -0.12 0.05 0.34 -0.75 4.35 3.87 1n3eA1 LEU 55 HB2 0.01 0.13 0.05 -0.04 1.64 1.78 1n3eA1 LEU 55 HB3 0.05 -0.03 -0.10 -0.04 1.64 1.52 1n3eA1 LEU 55 HG 0.02 -0.02 -0.15 -0.04 1.64 1.45 1n3eA1 LEU 55 HD13 0.03 -0.01 -0.28 -0.04 0.93 0.63 1n3eA1 LEU 55 HD23 0.14 0.01 -0.24 -0.04 0.89 0.75 1n3eA1 ASP 56 H -0.01 0.59 -0.19 -0.55 8.40 8.24 1n3eA1 ASP 56 HA 0.03 -0.01 0.34 -0.75 4.63 4.23 1n3eA1 ASP 56 HB2 0.10 0.11 0.16 -0.04 2.71 3.04 1n3eA1 ASP 56 HB3 0.06 -0.02 -0.00 -0.04 2.70 2.70 1n3eA1 LYS 57 H -0.06 0.56 -0.25 -0.55 8.42 8.11 1n3eA1 LYS 57 HA -0.04 -0.00 0.39 -0.75 4.32 3.91 1n3eA1 LYS 57 HB2 -0.22 0.15 0.11 -0.04 1.87 1.87 1n3eA1 LYS 57 HB3 -0.09 -0.07 0.07 -0.04 1.79 1.66 1n3eA1 LYS 57 HG2 0.09 -0.05 0.02 -0.04 1.46 1.47 1n3eA1 LYS 57 HG3 0.24 0.28 0.07 -0.04 1.46 2.00 1n3eA1 LYS 57 HD2 0.54 -0.02 -0.05 -0.04 1.69 2.12 1n3eA1 LYS 57 HD3 0.15 -0.03 -0.01 -0.04 1.68 1.75 1n3eA1 LYS 57 HE2 0.11 -0.00 -0.03 -0.04 2.99 3.02 1n3eA1 LYS 57 HE3 0.44 -0.02 -0.08 -0.04 2.99 3.28 1n3eA1 LEU 58 H -0.27 0.47 -0.50 -0.55 8.37 7.54 1n3eA1 LEU 58 HA -0.23 0.01 0.55 -0.75 4.35 3.93 1n3eA1 LEU 58 HB2 -0.48 0.21 0.16 -0.04 1.64 1.50 1n3eA1 LEU 58 HB3 -0.78 -0.05 -0.03 -0.04 1.64 0.74 1n3eA1 LEU 58 HG -0.58 0.15 -0.02 -0.04 1.64 1.16 1n3eA1 LEU 58 HD13 -0.18 -0.02 -0.06 -0.04 0.93 0.62 1n3eA1 LEU 58 HD23 -0.19 -0.02 -0.05 -0.04 0.89 0.59 1n3eA1 VAL 59 H -0.13 0.41 -0.08 -0.55 8.24 7.89 1n3eA1 VAL 59 HA 0.06 0.11 0.26 -0.75 4.13 3.80 1n3eA1 VAL 59 HB 0.04 0.21 0.14 -0.04 2.12 2.46 1n3eA1 VAL 59 HG13 0.10 0.02 -0.19 -0.04 0.97 0.86 1n3eA1 VAL 59 HG23 0.22 -0.01 -0.15 -0.04 0.95 0.97 1n3eA1 ASP 60 H -0.06 0.26 -0.40 -0.55 8.40 7.65 1n3eA1 ASP 60 HA -0.01 0.07 0.43 -0.75 4.63 4.37 1n3eA1 ASP 60 HB2 -0.06 0.07 0.10 -0.04 2.71 2.78 1n3eA1 ASP 60 HB3 -0.04 -0.03 -0.01 -0.04 2.70 2.58 1n3eA1 GLU 61 H -0.15 0.41 -0.10 -0.55 8.60 8.22 1n3eA1 GLU 61 HA -0.15 0.10 0.56 -0.75 4.29 4.05 1n3eA1 GLU 61 HB2 -0.45 0.01 0.13 -0.04 2.09 1.75 1n3eA1 GLU 61 HB3 -0.78 -0.09 0.03 -0.04 1.99 1.11 1n3eA1 GLU 61 HG2 -0.22 -0.04 -0.03 -0.04 2.34 2.01 1n3eA1 GLU 61 HG3 -0.24 0.28 0.13 -0.04 2.34 2.47 1n3eA1 ILE 62 H -0.12 0.69 0.05 -0.55 8.25 8.31 1n3eA1 ILE 62 HA 0.02 0.02 0.45 -0.75 4.18 3.91 1n3eA1 ILE 62 HB -0.12 0.14 0.05 -0.04 1.89 1.91 1n3eA1 ILE 62 HG12 -0.29 -0.04 -0.04 -0.04 1.49 1.09 1n3eA1 ILE 62 HG13 -0.06 -0.05 0.01 -0.04 1.21 1.07 1n3eA1 ILE 62 HG23 -0.12 -0.04 -0.07 -0.04 0.93 0.67 1n3eA1 ILE 62 HD13 -0.54 -0.02 -0.09 -0.04 0.88 0.19 1n3eA1 GLY 63 H 0.02 0.21 -0.62 -0.55 8.43 7.50 1n3eA1 GLY 63 HA2 0.05 0.08 0.28 -0.51 4.01 3.91 1n3eA1 GLY 63 HA3 0.09 0.02 0.36 -0.51 4.01 3.97 1n3eA1 VAL 64 H 0.11 0.23 -0.28 -0.55 8.24 7.76 1n3eA1 VAL 64 HA 0.11 0.09 0.60 -0.75 4.13 4.18 1n3eA1 VAL 64 HB 0.11 0.16 -0.22 -0.04 2.12 2.13 1n3eA1 VAL 64 HG13 0.14 0.02 -0.24 -0.04 0.97 0.84 1n3eA1 VAL 64 HG23 0.10 -0.06 0.10 -0.04 0.95 1.05 1n3eA1 GLY 65 H 0.13 0.02 0.16 -0.55 8.43 8.19 1n3eA1 GLY 65 HA2 0.06 -0.05 0.52 -0.51 4.01 4.03 1n3eA1 GLY 65 HA3 -0.01 0.14 0.65 -0.51 4.01 4.29 1n3eA1 TYR 66 H -0.46 0.49 0.40 -0.55 8.29 8.16 1n3eA1 TYR 66 HA 0.08 0.18 0.70 -0.75 4.56 4.76 1n3eA1 TYR 66 HB2 0.01 -0.00 0.12 -0.04 3.06 3.15 1n3eA1 TYR 66 HB3 0.01 0.07 -0.19 -0.04 2.98 2.83 1n3eA1 TYR 66 HD2 -0.03 0.03 -0.20 -0.04 7.15 6.91 1n3eA1 TYR 66 HE2 -0.03 -0.04 -0.10 -0.04 6.85 6.63 1n3eA1 VAL 67 H 0.19 0.19 0.18 -0.55 8.24 8.24 1n3eA1 VAL 67 HA -0.06 0.34 1.19 -0.75 4.13 4.85 1n3eA1 VAL 67 HB 0.09 -0.02 0.09 -0.04 2.12 2.23 1n3eA1 VAL 67 HG13 0.04 -0.02 -0.22 -0.04 0.97 0.74 1n3eA1 VAL 67 HG23 0.11 -0.02 -0.25 -0.04 0.95 0.75 1n3eA1 ARG 68 H -0.06 0.69 0.40 -0.55 8.46 8.94 1n3eA1 ARG 68 HA 0.12 0.18 0.98 -0.75 4.34 4.86 1n3eA1 ARG 68 HB2 0.11 0.03 0.07 -0.04 1.90 2.06 1n3eA1 ARG 68 HB3 0.11 -0.01 -0.06 -0.04 1.80 1.80 1n3eA1 ARG 68 HG2 -0.05 0.01 -0.09 -0.04 1.67 1.50 1n3eA1 ARG 68 HG3 -0.03 -0.10 0.01 -0.04 1.67 1.51 1n3eA1 ARG 68 HD2 0.02 -0.02 -0.63 -0.04 3.22 2.54 1n3eA1 ARG 68 HD3 0.04 0.03 -0.16 -0.04 3.22 3.08 1n3eA1 ASP 69 H 0.05 0.23 0.19 -0.55 8.40 8.33 1n3eA1 ASP 69 HA 0.02 0.16 1.05 -0.75 4.63 5.11 1n3eA1 ASP 69 HB2 0.04 0.01 0.14 -0.04 2.71 2.85 1n3eA1 ASP 69 HB3 0.03 0.00 0.06 -0.04 2.70 2.75 1n3eA1 ARG 70 H 0.01 0.77 0.22 -0.55 8.46 8.92 1n3eA1 ARG 70 HA 0.02 0.17 0.80 -0.75 4.34 4.57 1n3eA1 ARG 70 HB2 0.01 -0.01 0.15 -0.04 1.90 2.01 1n3eA1 ARG 70 HB3 0.01 0.03 -0.13 -0.04 1.80 1.67 1n3eA1 ARG 70 HG2 -0.00 -0.00 -0.24 -0.04 1.67 1.38 1n3eA1 ARG 70 HG3 0.00 -0.06 -0.06 -0.04 1.67 1.51 1n3eA1 ARG 70 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.12 1n3eA1 ARG 70 HD3 -0.00 0.01 -0.10 -0.04 3.22 3.09 1n3eA1 GLY 71 H 0.02 0.17 -0.04 -0.55 8.43 8.03 1n3eA1 GLY 71 HA2 0.01 0.07 0.32 -0.51 4.01 3.90 1n3eA1 GLY 71 HA3 0.01 0.14 0.87 -0.51 4.01 4.52 1n3eA1 SER 72 H 0.01 0.25 0.22 -0.55 8.46 8.39 1n3eA1 SER 72 HA 0.01 0.08 0.55 -0.75 4.49 4.38 1n3eA1 SER 72 HB2 0.01 -0.02 0.16 -0.04 3.95 4.05 1n3eA1 SER 72 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 1n3eA1 VAL 73 H 0.01 0.17 -0.52 -0.55 8.24 7.34 1n3eA1 VAL 73 HA 0.00 0.09 0.98 -0.75 4.13 4.45 1n3eA1 VAL 73 HB -0.00 0.02 -0.05 -0.04 2.12 2.04 1n3eA1 VAL 73 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.72 1n3eA1 VAL 73 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.68 1n3eA1 SER 74 H 0.00 0.71 0.29 -0.55 8.46 8.92 1n3eA1 SER 74 HA 0.01 0.13 0.98 -0.75 4.49 4.85 1n3eA1 SER 74 HB2 0.01 0.01 -0.01 -0.04 3.95 3.93 1n3eA1 SER 74 HB3 0.02 0.06 0.13 -0.04 3.93 4.09 1n3eA1 ASP 75 H -0.01 0.61 0.36 -0.55 8.40 8.81 1n3eA1 ASP 75 HA -0.01 0.28 0.96 -0.75 4.63 5.11 1n3eA1 ASP 75 HB2 -0.09 -0.09 -0.09 -0.04 2.71 2.40 1n3eA1 ASP 75 HB3 -0.09 0.08 -0.10 -0.04 2.70 2.55 1n3eA1 TYR 76 H 0.06 0.76 0.39 -0.55 8.29 8.95 1n3eA1 TYR 76 HA -0.14 0.15 0.79 -0.75 4.56 4.60 1n3eA1 TYR 76 HB2 -0.07 -0.02 0.09 -0.04 3.06 3.02 1n3eA1 TYR 76 HB3 -0.08 -0.05 0.22 -0.04 2.98 3.02 1n3eA1 TYR 76 HD2 -0.07 -0.06 -0.18 -0.04 7.15 6.81 1n3eA1 TYR 76 HE2 0.08 0.07 -0.17 -0.04 6.85 6.78 1n3eA1 ILE 77 H -0.86 0.79 0.43 -0.55 8.25 8.05 1n3eA1 ILE 77 HA -0.49 0.31 1.14 -0.75 4.18 4.38 1n3eA1 ILE 77 HB -0.92 0.04 0.02 -0.04 1.89 0.98 1n3eA1 ILE 77 HG12 -0.19 -0.03 -0.13 -0.04 1.49 1.10 1n3eA1 ILE 77 HG13 -0.23 0.04 -0.07 -0.04 1.21 0.92 1n3eA1 ILE 77 HG23 -0.30 -0.04 -0.23 -0.04 0.93 0.32 1n3eA1 ILE 77 HD13 -0.21 0.04 -0.45 -0.04 0.88 0.21 1n3eA1 LEU 78 H -0.22 0.57 0.25 -0.55 8.37 8.43 1n3eA1 LEU 78 HA -0.12 0.03 0.90 -0.75 4.35 4.40 1n3eA1 LEU 78 HB2 -0.01 0.05 -0.09 -0.04 1.64 1.55 1n3eA1 LEU 78 HB3 0.15 -0.03 0.13 -0.04 1.64 1.85 1n3eA1 LEU 78 HG 0.07 0.09 -0.19 -0.04 1.64 1.56 1n3eA1 LEU 78 HD13 -0.06 0.01 -0.17 -0.04 0.93 0.67 1n3eA1 LEU 78 HD23 0.07 -0.03 -0.09 -0.04 0.89 0.80 1n3eA1 SER 79 H 0.05 0.02 0.15 -0.55 8.46 8.13 1n3eA1 SER 79 HA 0.07 0.34 0.98 -0.75 4.49 5.12 1n3eA1 SER 79 HB2 0.08 -0.07 0.05 -0.04 3.95 3.96 1n3eA1 SER 79 HB3 0.06 -0.02 0.06 -0.04 3.93 3.99 1n3eA1 GLU 80 H 0.08 -0.03 0.13 -0.55 8.60 8.23 1n3eA1 GLU 80 HA 0.07 0.06 0.49 -0.75 4.29 4.16 1n3eA1 GLU 80 HB2 0.08 -0.03 0.20 -0.04 2.09 2.30 1n3eA1 GLU 80 HB3 0.08 -0.01 0.05 -0.04 1.99 2.06 1n3eA1 GLU 80 HG2 0.06 0.03 0.09 -0.04 2.34 2.49 1n3eA1 GLU 80 HG3 0.07 -0.00 0.10 -0.04 2.34 2.46 1n3eA1 ILE 81 H 0.08 0.18 0.29 -0.55 8.25 8.25 1n3eA1 ILE 81 HA 0.10 0.07 0.33 -0.75 4.18 3.94 1n3eA1 ILE 81 HB 0.07 -0.02 0.22 -0.04 1.89 2.11 1n3eA1 ILE 81 HG12 0.07 0.04 0.07 -0.04 1.49 1.63 1n3eA1 ILE 81 HG13 0.09 -0.00 0.06 -0.04 1.21 1.32 1n3eA1 ILE 81 HG23 0.06 -0.02 -0.11 -0.04 0.93 0.82 1n3eA1 ILE 81 HD13 0.08 0.01 0.09 -0.04 0.88 1.02 1n3eA1 LYS 82 H 0.07 0.07 -0.11 -0.55 8.42 7.89 1n3eA1 LYS 82 HA 0.08 0.09 0.44 -0.75 4.32 4.17 1n3eA1 LYS 82 HB2 0.05 -0.00 0.10 -0.04 1.87 1.97 1n3eA1 LYS 82 HB3 0.06 -0.01 0.12 -0.04 1.79 1.93 1n3eA1 LYS 82 HG2 0.05 0.01 -0.02 -0.04 1.46 1.46 1n3eA1 LYS 82 HG3 0.07 0.03 -0.29 -0.04 1.46 1.24 1n3eA1 LYS 82 HD2 0.04 0.04 -0.03 -0.04 1.69 1.69 1n3eA1 LYS 82 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 1n3eA1 LYS 82 HE2 0.02 -0.04 0.02 -0.04 2.99 2.94 1n3eA1 LYS 82 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 1n3eA1 PRO 83 HA 0.15 0.12 0.46 -0.51 4.44 4.66 1n3eA1 PRO 83 HB2 0.13 0.04 -0.05 -0.04 2.28 2.36 1n3eA1 PRO 83 HB3 0.11 0.09 0.07 -0.04 2.02 2.25 1n3eA1 PRO 83 HG2 0.10 0.09 0.06 -0.04 2.03 2.23 1n3eA1 PRO 83 HG3 0.09 0.01 0.06 -0.04 2.03 2.15 1n3eA1 PRO 83 HD2 0.09 -0.08 -0.12 -0.04 3.68 3.52 1n3eA1 PRO 83 HD3 0.08 0.13 0.09 -0.04 3.65 3.91 1n3eA1 LEU 84 H 0.13 0.58 -0.35 -0.55 8.37 8.18 1n3eA1 LEU 84 HA 0.17 0.01 0.36 -0.75 4.35 4.14 1n3eA1 LEU 84 HB2 0.12 -0.07 -0.33 -0.04 1.64 1.33 1n3eA1 LEU 84 HB3 0.14 0.10 -0.13 -0.04 1.64 1.71 1n3eA1 LEU 84 HG 0.14 -0.01 -0.34 -0.04 1.64 1.39 1n3eA1 LEU 84 HD13 0.21 -0.00 -0.08 -0.04 0.93 1.02 1n3eA1 LEU 84 HD23 0.12 0.01 -0.24 -0.04 0.89 0.74 1n3eA1 HIS 85 H 0.21 0.63 -0.08 -0.55 8.41 8.63 1n3eA1 HIS 85 HA 0.06 -0.04 0.31 -0.75 4.63 4.21 1n3eA1 HIS 85 HB2 0.06 0.02 0.15 -0.04 3.26 3.45 1n3eA1 HIS 85 HB3 0.06 0.15 0.19 -0.04 3.20 3.56 1n3eA1 HIS 85 HD2 0.04 0.01 0.07 -0.04 6.97 7.04 1n3eA1 HIS 85 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 1n3eA1 ASN 86 H 0.21 0.41 -0.27 -0.55 8.53 8.33 1n3eA1 ASN 86 HA 0.14 -0.00 0.41 -0.75 4.76 4.56 1n3eA1 ASN 86 HB2 0.15 -0.04 0.08 -0.04 2.88 3.03 1n3eA1 ASN 86 HB3 0.18 0.03 0.16 -0.04 2.79 3.12 1n3eA1 ASN 86 HD21 -0.02 0.72 0.16 -0.04 7.03 7.85 1n3eA1 ASN 86 HD22 0.19 -0.10 0.01 -0.04 7.74 7.81 1n3eA1 PHE 87 H 0.29 0.57 -0.14 -0.55 8.34 8.50 1n3eA1 PHE 87 HA 0.23 0.03 0.48 -0.75 4.62 4.61 1n3eA1 PHE 87 HB2 0.08 0.05 0.10 -0.04 3.15 3.33 1n3eA1 PHE 87 HB3 -0.03 0.07 0.24 -0.04 3.06 3.29 1n3eA1 PHE 87 HD2 -0.47 0.03 -0.05 -0.04 7.28 6.75 1n3eA1 PHE 87 HE2 -1.17 -0.03 -0.11 -0.04 7.38 6.03 1n3eA1 PHE 87 HZ -0.44 -0.03 -0.13 -0.04 7.32 6.68 1n3eA1 LEU 88 H 0.06 0.82 0.06 -0.55 8.37 8.76 1n3eA1 LEU 88 HA -0.46 -0.06 0.33 -0.75 4.35 3.41 1n3eA1 LEU 88 HB2 -0.09 0.10 0.04 -0.04 1.64 1.66 1n3eA1 LEU 88 HB3 -0.12 -0.03 -0.05 -0.04 1.64 1.40 1n3eA1 LEU 88 HG 0.12 0.05 -0.01 -0.04 1.64 1.75 1n3eA1 LEU 88 HD13 0.07 -0.00 -0.09 -0.04 0.93 0.87 1n3eA1 LEU 88 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.74 1n3eA1 THR 89 H -0.19 0.59 -0.31 -0.55 8.28 7.83 1n3eA1 THR 89 HA -0.18 -0.04 0.37 -0.75 4.39 3.78 1n3eA1 THR 89 HB -0.08 0.15 0.14 -0.04 4.32 4.49 1n3eA1 THR 89 HG23 -0.06 -0.03 -0.09 -0.04 1.22 1.00 1n3eA1 GLN 90 H -0.10 0.43 -0.16 -0.55 8.47 8.10 1n3eA1 GLN 90 HA -0.04 0.04 0.47 -0.75 4.36 4.08 1n3eA1 GLN 90 HB2 0.08 0.10 0.15 -0.04 2.15 2.44 1n3eA1 GLN 90 HB3 0.14 -0.11 0.07 -0.04 2.02 2.08 1n3eA1 GLN 90 HG2 0.04 -0.06 0.05 -0.04 2.40 2.38 1n3eA1 GLN 90 HG3 0.05 0.24 0.17 -0.04 2.39 2.80 1n3eA1 GLN 90 HE21 -0.13 0.26 0.34 -0.04 6.97 7.41 1n3eA1 GLN 90 HE22 0.08 0.16 0.10 -0.04 7.69 8.00 1n3eA1 LEU 91 H -0.36 0.40 -0.20 -0.55 8.37 7.66 1n3eA1 LEU 91 HA -0.01 0.04 0.55 -0.75 4.35 4.18 1n3eA1 LEU 91 HB2 -0.88 0.03 -0.01 -0.04 1.64 0.74 1n3eA1 LEU 91 HB3 -0.48 0.04 0.03 -0.04 1.64 1.19 1n3eA1 LEU 91 HG -0.08 -0.08 -0.11 -0.04 1.64 1.33 1n3eA1 LEU 91 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.66 1n3eA1 LEU 91 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.61 1n3eA1 GLN 92 H -0.21 0.72 -0.00 -0.55 8.47 8.43 1n3eA1 GLN 92 HA -0.12 -0.13 0.36 -0.75 4.36 3.72 1n3eA1 GLN 92 HB2 -0.15 0.10 0.09 -0.04 2.15 2.15 1n3eA1 GLN 92 HB3 -0.16 0.22 0.12 -0.04 2.02 2.15 1n3eA1 GLN 92 HG2 -0.10 -0.09 0.00 -0.04 2.40 2.16 1n3eA1 GLN 92 HG3 -0.11 -0.03 -0.08 -0.04 2.39 2.12 1n3eA1 GLN 92 HE21 -0.10 -0.00 -0.11 -0.04 6.97 6.71 1n3eA1 GLN 92 HE22 -0.09 -0.06 -0.09 -0.04 7.69 7.40 1n3eA1 PRO 93 HA -0.28 0.05 0.42 -0.51 4.44 4.12 1n3eA1 PRO 93 HB2 -1.21 0.02 -0.07 -0.04 2.28 0.97 1n3eA1 PRO 93 HB3 -0.43 -0.04 0.09 -0.04 2.02 1.60 1n3eA1 PRO 93 HG2 -0.31 0.04 0.01 -0.04 2.03 1.73 1n3eA1 PRO 93 HG3 -0.24 -0.03 0.01 -0.04 2.03 1.73 1n3eA1 PRO 93 HD2 -0.34 0.27 -0.55 -0.04 3.68 3.02 1n3eA1 PRO 93 HD3 -0.22 0.30 -0.07 -0.04 3.65 3.62 1n3eA1 PHE 94 H -0.21 0.64 -0.30 -0.55 8.34 7.92 1n3eA1 PHE 94 HA -0.04 0.23 1.08 -0.75 4.62 5.15 1n3eA1 PHE 94 HB2 -0.07 0.07 0.01 -0.04 3.15 3.12 1n3eA1 PHE 94 HB3 -0.04 -0.08 0.10 -0.04 3.06 3.00 1n3eA1 PHE 94 HD2 -0.05 0.04 -0.04 -0.04 7.28 7.20 1n3eA1 PHE 94 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 1n3eA1 PHE 94 HZ -0.00 -0.06 -0.02 -0.04 7.32 7.20 1n3eA1 LEU 95 H -0.02 0.26 -0.02 -0.55 8.37 8.04 1n3eA1 LEU 95 HA 0.03 0.02 0.46 -0.75 4.35 4.10 1n3eA1 LEU 95 HB2 -0.03 0.11 -0.01 -0.04 1.64 1.67 1n3eA1 LEU 95 HB3 0.00 -0.33 -0.11 -0.04 1.64 1.16 1n3eA1 LEU 95 HG -0.01 0.18 -0.11 -0.04 1.64 1.66 1n3eA1 LEU 95 HD13 -0.02 0.02 -0.17 -0.04 0.93 0.71 1n3eA1 LEU 95 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.85 1n3eA1 LYS 96 H -0.00 -0.10 0.24 -0.55 8.42 8.01 1n3eA1 LYS 96 HA -0.01 0.27 0.91 -0.75 4.32 4.74 1n3eA1 LYS 96 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.89 1n3eA1 LYS 96 HB3 -0.01 0.01 0.04 -0.04 1.79 1.79 1n3eA1 LYS 96 HG2 0.00 0.09 -0.10 -0.04 1.46 1.41 1n3eA1 LYS 96 HG3 0.02 0.13 -0.21 -0.04 1.46 1.36 1n3eA1 LYS 96 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.61 1n3eA1 LYS 96 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1n3eA1 LYS 96 HE2 0.02 0.03 -0.02 -0.04 2.99 2.99 1n3eA1 LYS 96 HE3 0.03 0.04 -0.00 -0.04 2.99 3.01 1n3eA1 LEU 97 H -0.01 -0.03 0.25 -0.55 8.37 8.03 1n3eA1 LEU 97 HA -0.02 0.27 0.90 -0.75 4.35 4.75 1n3eA1 LEU 97 HB2 -0.02 -0.02 0.20 -0.04 1.64 1.76 1n3eA1 LEU 97 HB3 -0.02 0.10 0.13 -0.04 1.64 1.81 1n3eA1 LEU 97 HG -0.02 -0.09 0.03 -0.04 1.64 1.52 1n3eA1 LEU 97 HD13 -0.04 0.06 0.06 -0.04 0.93 0.97 1n3eA1 LEU 97 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 1n3eA1 LYS 98 H -0.00 -0.01 0.01 -0.55 8.42 7.86 1n3eA1 LYS 98 HA -0.00 0.27 0.89 -0.75 4.32 4.72 1n3eA1 LYS 98 HB2 0.03 -0.01 -0.02 -0.04 1.87 1.83 1n3eA1 LYS 98 HB3 0.03 -0.04 0.11 -0.04 1.79 1.85 1n3eA1 LYS 98 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 1n3eA1 LYS 98 HG3 -0.01 0.03 -0.43 -0.04 1.46 1.01 1n3eA1 LYS 98 HD2 0.00 -0.04 -0.22 -0.04 1.69 1.40 1n3eA1 LYS 98 HD3 0.02 -0.11 -0.24 -0.04 1.68 1.31 1n3eA1 LYS 98 HE2 -0.02 -0.10 -0.05 -0.04 2.99 2.79 1n3eA1 LYS 98 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.89 1n3eA1 GLN 99 H -0.02 0.21 -0.44 -0.55 8.47 7.68 1n3eA1 GLN 99 HA -0.03 0.11 0.37 -0.75 4.36 4.05 1n3eA1 GLN 99 HB2 -0.03 0.08 -0.28 -0.04 2.15 1.87 1n3eA1 GLN 99 HB3 -0.04 -0.01 -0.05 -0.04 2.02 1.88 1n3eA1 GLN 99 HG2 -0.06 -0.11 -0.16 -0.04 2.40 2.03 1n3eA1 GLN 99 HG3 -0.07 0.16 0.07 -0.04 2.39 2.50 1n3eA1 GLN 99 HE21 -0.09 -0.04 -0.01 -0.04 6.97 6.79 1n3eA1 GLN 99 HE22 -0.11 0.36 0.09 -0.04 7.69 7.98 1n3eA1 LYS 100 H -0.03 0.20 -0.14 -0.55 8.42 7.90 1n3eA1 LYS 100 HA -0.05 0.08 0.36 -0.75 4.32 3.95 1n3eA1 LYS 100 HB2 -0.03 0.03 0.03 -0.04 1.87 1.87 1n3eA1 LYS 100 HB3 -0.04 0.03 -0.04 -0.04 1.79 1.70 1n3eA1 LYS 100 HG2 -0.04 0.01 0.01 -0.04 1.46 1.39 1n3eA1 LYS 100 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 1n3eA1 LYS 100 HD2 -0.03 0.06 0.01 -0.04 1.69 1.69 1n3eA1 LYS 100 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.59 1n3eA1 LYS 100 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1n3eA1 LYS 100 HE3 -0.03 0.04 0.01 -0.04 2.99 2.98 1n3eA1 GLN 101 H -0.01 0.14 -0.30 -0.55 8.47 7.75 1n3eA1 GLN 101 HA -0.01 0.06 0.47 -0.75 4.36 4.12 1n3eA1 GLN 101 HB2 0.02 0.02 0.05 -0.04 2.15 2.20 1n3eA1 GLN 101 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 1n3eA1 GLN 101 HG2 0.02 0.07 0.07 -0.04 2.40 2.52 1n3eA1 GLN 101 HG3 0.02 0.07 0.08 -0.04 2.39 2.51 1n3eA1 GLN 101 HE21 -0.01 0.16 -0.08 -0.04 6.97 7.00 1n3eA1 GLN 101 HE22 -0.00 0.00 -0.11 -0.04 7.69 7.54 1n3eA1 ALA 102 H -0.01 0.39 -0.39 -0.55 8.40 7.84 1n3eA1 ALA 102 HA 0.02 -0.02 0.39 -0.75 4.34 3.97 1n3eA1 ALA 102 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 1n3eA1 ASN 103 H -0.05 0.59 -0.01 -0.55 8.53 8.51 1n3eA1 ASN 103 HA -0.07 0.03 0.42 -0.75 4.76 4.38 1n3eA1 ASN 103 HB2 -0.08 0.09 0.12 -0.04 2.88 2.97 1n3eA1 ASN 103 HB3 -0.10 -0.05 -0.02 -0.04 2.79 2.58 1n3eA1 ASN 103 HD21 -0.07 0.00 -0.11 -0.04 7.03 6.81 1n3eA1 ASN 103 HD22 -0.07 -0.04 -0.05 -0.04 7.74 7.53 1n3eA1 LEU 104 H -0.05 0.61 -0.20 -0.55 8.37 8.19 1n3eA1 LEU 104 HA -0.13 0.01 0.43 -0.75 4.35 3.91 1n3eA1 LEU 104 HB2 -0.01 0.10 0.15 -0.04 1.64 1.84 1n3eA1 LEU 104 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.57 1n3eA1 LEU 104 HG -0.09 0.05 -0.00 -0.04 1.64 1.55 1n3eA1 LEU 104 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1n3eA1 LEU 104 HD23 -0.20 -0.01 0.01 -0.04 0.89 0.64 1n3eA1 VAL 105 H 0.01 0.58 -0.18 -0.55 8.24 8.11 1n3eA1 VAL 105 HA 0.08 0.00 0.39 -0.75 4.13 3.85 1n3eA1 VAL 105 HB 0.04 0.12 0.11 -0.04 2.12 2.35 1n3eA1 VAL 105 HG13 0.09 -0.02 -0.23 -0.04 0.97 0.77 1n3eA1 VAL 105 HG23 0.07 0.01 -0.09 -0.04 0.95 0.89 1n3eA1 LEU 106 H -0.01 0.60 -0.17 -0.55 8.37 8.24 1n3eA1 LEU 106 HA 0.05 -0.02 0.39 -0.75 4.35 4.02 1n3eA1 LEU 106 HB2 -0.06 0.18 0.20 -0.04 1.64 1.92 1n3eA1 LEU 106 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 1n3eA1 LEU 106 HG -0.27 -0.02 0.01 -0.04 1.64 1.32 1n3eA1 LEU 106 HD13 -0.29 -0.01 0.00 -0.04 0.93 0.60 1n3eA1 LEU 106 HD23 -0.14 0.03 -0.16 -0.04 0.89 0.58 1n3eA1 LYS 107 H -0.03 0.57 -0.23 -0.55 8.42 8.18 1n3eA1 LYS 107 HA 0.01 -0.00 0.39 -0.75 4.32 3.97 1n3eA1 LYS 107 HB2 -0.19 0.07 0.10 -0.04 1.87 1.82 1n3eA1 LYS 107 HB3 -0.22 0.12 0.13 -0.04 1.79 1.78 1n3eA1 LYS 107 HG2 -0.70 -0.03 -0.13 -0.04 1.46 0.56 1n3eA1 LYS 107 HG3 -0.27 -0.03 0.01 -0.04 1.46 1.12 1n3eA1 LYS 107 HD2 -0.43 -0.01 -0.04 -0.04 1.69 1.17 1n3eA1 LYS 107 HD3 -0.72 0.01 -0.03 -0.04 1.68 0.90 1n3eA1 LYS 107 HE2 -2.55 -0.01 -0.06 -0.04 2.99 0.32 1n3eA1 LYS 107 HE3 -0.66 -0.01 -0.04 -0.04 2.99 2.24 1n3eA1 ILE 108 H 0.13 0.55 -0.19 -0.55 8.25 8.19 1n3eA1 ILE 108 HA 0.44 0.00 0.39 -0.75 4.18 4.25 1n3eA1 ILE 108 HB 0.15 0.09 0.14 -0.04 1.89 2.23 1n3eA1 ILE 108 HG12 0.45 -0.05 0.00 -0.04 1.49 1.85 1n3eA1 ILE 108 HG13 0.32 0.25 0.02 -0.04 1.21 1.75 1n3eA1 ILE 108 HG23 0.09 -0.03 -0.22 -0.04 0.93 0.73 1n3eA1 ILE 108 HD13 0.13 -0.04 -0.19 -0.04 0.88 0.74 1n3eA1 ILE 109 H 0.14 0.63 -0.16 -0.55 8.25 8.32 1n3eA1 ILE 109 HA 0.11 -0.02 0.43 -0.75 4.18 3.94 1n3eA1 ILE 109 HB 0.24 0.15 0.19 -0.04 1.89 2.44 1n3eA1 ILE 109 HG12 0.12 -0.09 0.03 -0.04 1.49 1.50 1n3eA1 ILE 109 HG13 0.13 0.15 0.05 -0.04 1.21 1.50 1n3eA1 ILE 109 HG23 0.11 -0.02 -0.14 -0.04 0.93 0.83 1n3eA1 ILE 109 HD13 0.16 0.00 -0.05 -0.04 0.88 0.96 1n3eA1 GLU 110 H 0.14 0.58 -0.07 -0.55 8.60 8.70 1n3eA1 GLU 110 HA 0.02 -0.01 0.38 -0.75 4.29 3.93 1n3eA1 GLU 110 HB2 0.10 0.12 0.13 -0.04 2.09 2.40 1n3eA1 GLU 110 HB3 0.06 -0.06 0.06 -0.04 1.99 2.01 1n3eA1 GLU 110 HG2 0.02 -0.06 0.05 -0.04 2.34 2.31 1n3eA1 GLU 110 HG3 0.09 -0.03 0.06 -0.04 2.34 2.42 1n3eA1 GLN 111 H 0.16 0.29 -0.78 -0.55 8.47 7.59 1n3eA1 GLN 111 HA 0.11 0.07 0.69 -0.75 4.36 4.48 1n3eA1 GLN 111 HB2 0.39 0.20 0.06 -0.04 2.15 2.77 1n3eA1 GLN 111 HB3 0.20 0.05 0.01 -0.04 2.02 2.25 1n3eA1 GLN 111 HG2 0.14 -0.03 -0.03 -0.04 2.40 2.44 1n3eA1 GLN 111 HG3 0.06 -0.11 0.04 -0.04 2.39 2.33 1n3eA1 GLN 111 HE21 0.16 -0.01 -0.02 -0.04 6.97 7.06 1n3eA1 GLN 111 HE22 0.14 -0.03 -0.03 -0.04 7.69 7.73 1n3eA1 LEU 112 H 0.09 0.48 -0.07 -0.55 8.37 8.32 1n3eA1 LEU 112 HA 0.07 -0.02 0.34 -0.75 4.35 3.99 1n3eA1 LEU 112 HB2 0.07 0.12 0.15 -0.04 1.64 1.94 1n3eA1 LEU 112 HB3 0.08 -0.09 0.00 -0.04 1.64 1.59 1n3eA1 LEU 112 HG 0.08 0.29 0.15 -0.04 1.64 2.12 1n3eA1 LEU 112 HD13 0.08 -0.02 0.03 -0.04 0.93 0.97 1n3eA1 LEU 112 HD23 0.07 -0.04 -0.01 -0.04 0.89 0.86 1n3eA1 PRO 113 HA 0.06 0.05 0.45 -0.51 4.44 4.49 1n3eA1 PRO 113 HB2 0.05 -0.03 0.11 -0.04 2.28 2.36 1n3eA1 PRO 113 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 1n3eA1 PRO 113 HG2 0.03 0.10 0.05 -0.04 2.03 2.17 1n3eA1 PRO 113 HG3 0.04 0.00 0.06 -0.04 2.03 2.09 1n3eA1 PRO 113 HD2 0.06 0.21 -0.32 -0.04 3.68 3.58 1n3eA1 PRO 113 HD3 0.05 0.17 0.04 -0.04 3.65 3.87 1n3eA1 SER 114 H 0.06 0.27 -0.07 -0.55 8.46 8.18 1n3eA1 SER 114 HA 0.06 0.04 0.55 -0.75 4.49 4.38 1n3eA1 SER 114 HB2 0.04 -0.06 0.13 -0.04 3.95 4.02 1n3eA1 SER 114 HB3 0.04 -0.01 0.12 -0.04 3.93 4.04 1n3eA1 ALA 115 H 0.08 0.37 -0.60 -0.55 8.40 7.70 1n3eA1 ALA 115 HA 0.05 -0.03 0.46 -0.75 4.34 4.07 1n3eA1 ALA 115 HB3 0.05 0.03 -0.02 -0.04 1.41 1.43 1n3eA1 LYS 116 H 0.13 0.37 -0.18 -0.55 8.42 8.19 1n3eA1 LYS 116 HA 0.32 0.05 0.58 -0.75 4.32 4.52 1n3eA1 LYS 116 HB2 0.09 0.07 0.13 -0.04 1.87 2.11 1n3eA1 LYS 116 HB3 0.07 -0.06 0.08 -0.04 1.79 1.84 1n3eA1 LYS 116 HG2 0.15 0.05 0.04 -0.04 1.46 1.67 1n3eA1 LYS 116 HG3 0.09 0.02 0.11 -0.04 1.46 1.64 1n3eA1 LYS 116 HD2 0.06 -0.03 0.05 -0.04 1.69 1.74 1n3eA1 LYS 116 HD3 0.13 -0.04 0.04 -0.04 1.68 1.77 1n3eA1 LYS 116 HE2 0.09 -0.05 0.02 -0.04 2.99 3.02 1n3eA1 LYS 116 HE3 0.10 0.01 -0.01 -0.04 2.99 3.05 1n3eA1 GLU 117 H 0.12 0.07 -0.21 -0.55 8.60 8.03 1n3eA1 GLU 117 HA 0.09 0.04 0.38 -0.75 4.29 4.04 1n3eA1 GLU 117 HB2 0.07 0.15 0.23 -0.04 2.09 2.50 1n3eA1 GLU 117 HB3 0.06 -0.04 0.07 -0.04 1.99 2.04 1n3eA1 GLU 117 HG2 0.05 -0.01 0.05 -0.04 2.34 2.38 1n3eA1 GLU 117 HG3 0.06 0.06 0.12 -0.04 2.34 2.54 1n3eA1 SER 118 H 0.08 0.17 0.07 -0.55 8.46 8.23 1n3eA1 SER 118 HA 0.14 0.40 1.11 -0.75 4.49 5.39 1n3eA1 SER 118 HB2 0.03 0.03 0.17 -0.04 3.95 4.14 1n3eA1 SER 118 HB3 0.04 0.07 0.06 -0.04 3.93 4.06 1n3eA1 PRO 119 HA -0.83 0.17 0.50 -0.51 4.44 3.77 1n3eA1 PRO 119 HB2 -0.02 -0.00 0.01 -0.04 2.28 2.23 1n3eA1 PRO 119 HB3 -0.03 0.10 0.10 -0.04 2.02 2.15 1n3eA1 PRO 119 HG2 0.12 0.04 0.09 -0.04 2.03 2.25 1n3eA1 PRO 119 HG3 0.41 0.14 0.07 -0.04 2.03 2.61 1n3eA1 PRO 119 HD2 0.04 0.03 0.23 -0.04 3.68 3.95 1n3eA1 PRO 119 HD3 0.14 0.24 0.30 -0.04 3.65 4.28 1n3eA1 ASP 120 H -0.04 0.10 -0.19 -0.55 8.40 7.71 1n3eA1 ASP 120 HA -0.08 0.18 0.66 -0.75 4.63 4.64 1n3eA1 ASP 120 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.69 1n3eA1 ASP 120 HB3 -0.04 0.03 0.01 -0.04 2.70 2.67 1n3eA1 LYS 121 H -0.05 0.09 -0.19 -0.55 8.42 7.72 1n3eA1 LYS 121 HA -0.12 0.07 0.46 -0.75 4.32 3.98 1n3eA1 LYS 121 HB2 -0.01 0.15 0.16 -0.04 1.87 2.13 1n3eA1 LYS 121 HB3 -0.05 0.03 -0.03 -0.04 1.79 1.70 1n3eA1 LYS 121 HG2 -0.02 0.00 0.01 -0.04 1.46 1.42 1n3eA1 LYS 121 HG3 -0.01 -0.14 0.08 -0.04 1.46 1.35 1n3eA1 LYS 121 HD2 0.02 0.22 0.08 -0.04 1.69 1.98 1n3eA1 LYS 121 HD3 0.02 -0.03 0.05 -0.04 1.68 1.68 1n3eA1 LYS 121 HE2 0.03 -0.02 0.08 -0.04 2.99 3.04 1n3eA1 LYS 121 HE3 0.05 -0.68 0.24 -0.04 2.99 2.56 1n3eA1 PHE 122 H -0.08 0.42 -0.18 -0.55 8.34 7.95 1n3eA1 PHE 122 HA -0.21 0.03 0.42 -0.75 4.62 4.10 1n3eA1 PHE 122 HB2 -0.50 0.39 0.16 -0.04 3.15 3.16 1n3eA1 PHE 122 HB3 -0.68 0.01 0.09 -0.04 3.06 2.44 1n3eA1 PHE 122 HD2 -0.15 0.08 -0.11 -0.04 7.28 7.06 1n3eA1 PHE 122 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.24 1n3eA1 PHE 122 HZ 0.05 -0.02 -0.29 -0.04 7.32 7.02 1n3eA1 LEU 123 H -0.12 0.38 -0.29 -0.55 8.37 7.78 1n3eA1 LEU 123 HA -0.23 0.03 0.38 -0.75 4.35 3.78 1n3eA1 LEU 123 HB2 -0.07 0.10 0.10 -0.04 1.64 1.73 1n3eA1 LEU 123 HB3 -0.11 0.05 0.11 -0.04 1.64 1.65 1n3eA1 LEU 123 HG -0.11 -0.07 -0.00 -0.04 1.64 1.42 1n3eA1 LEU 123 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.82 1n3eA1 LEU 123 HD23 -0.10 -0.01 -0.26 -0.04 0.89 0.49 1n3eA1 GLU 124 H -0.26 0.39 -0.42 -0.55 8.60 7.76 1n3eA1 GLU 124 HA -0.28 0.02 0.43 -0.75 4.29 3.69 1n3eA1 GLU 124 HB2 -0.19 0.05 0.12 -0.04 2.09 2.03 1n3eA1 GLU 124 HB3 -0.39 0.15 0.17 -0.04 1.99 1.88 1n3eA1 GLU 124 HG2 -0.75 -0.02 -0.25 -0.04 2.34 1.28 1n3eA1 GLU 124 HG3 -0.13 -0.04 0.01 -0.04 2.34 2.14 1n3eA1 VAL 125 H -0.61 0.60 -0.10 -0.55 8.24 7.57 1n3eA1 VAL 125 HA -1.58 0.01 0.37 -0.75 4.13 2.17 1n3eA1 VAL 125 HB -0.55 0.17 0.12 -0.04 2.12 1.82 1n3eA1 VAL 125 HG13 -0.21 -0.02 -0.10 -0.04 0.97 0.59 1n3eA1 VAL 125 HG23 -0.50 0.07 0.00 -0.04 0.95 0.48 1n3eA1 CYS 126 H -0.55 0.50 -0.36 -0.55 8.50 7.55 1n3eA1 CYS 126 HA -0.30 -0.01 0.33 -0.75 4.58 3.85 1n3eA1 CYS 126 HB2 -0.32 0.28 0.12 -0.04 2.97 3.01 1n3eA1 CYS 126 HB3 -0.23 -0.19 -0.00 -0.04 2.97 2.52 1n3eA1 THR 127 H -0.36 0.51 -0.53 -0.55 8.28 7.35 1n3eA1 THR 127 HA -0.06 -0.07 0.50 -0.75 4.39 4.01 1n3eA1 THR 127 HB -0.25 0.44 0.29 -0.04 4.32 4.75 1n3eA1 THR 127 HG23 0.21 -0.03 -0.16 -0.04 1.22 1.20 1n3eA1 TRP 128 H -0.27 0.45 -0.20 -0.55 7.97 7.40 1n3eA1 TRP 128 HA -0.04 0.03 0.50 -0.75 4.62 4.36 1n3eA1 TRP 128 HB2 -0.06 0.19 0.12 -0.04 3.23 3.44 1n3eA1 TRP 128 HB3 -0.03 -0.05 0.05 -0.04 3.23 3.16 1n3eA1 TRP 128 HD1 -0.04 -0.07 -0.22 -0.04 7.22 6.86 1n3eA1 TRP 128 HE1 -0.03 -0.03 -0.07 -0.04 10.20 10.03 1n3eA1 TRP 128 HE3 -0.03 -0.00 -0.10 -0.04 7.59 7.41 1n3eA1 TRP 128 HZ2 -0.02 -0.02 -0.07 -0.04 7.44 7.28 1n3eA1 TRP 128 HZ3 -0.01 0.12 -0.14 -0.04 7.13 7.05 1n3eA1 TRP 128 HH2 -0.01 -0.00 -0.06 -0.04 7.19 7.07 1n3eA1 VAL 129 H 0.00 0.33 -0.28 -0.55 8.24 7.74 1n3eA1 VAL 129 HA 0.06 0.05 0.54 -0.75 4.13 4.03 1n3eA1 VAL 129 HB 0.01 -0.05 -0.04 -0.04 2.12 1.99 1n3eA1 VAL 129 HG13 -0.09 0.05 -0.00 -0.04 0.97 0.89 1n3eA1 VAL 129 HG23 -0.03 -0.00 -0.21 -0.04 0.95 0.66 1n3eA1 ASP 130 H 0.00 0.36 -0.30 -0.55 8.40 7.92 1n3eA1 ASP 130 HA -0.01 0.01 0.38 -0.75 4.63 4.26 1n3eA1 ASP 130 HB2 0.01 0.22 0.18 -0.04 2.71 3.09 1n3eA1 ASP 130 HB3 -0.00 -0.02 0.03 -0.04 2.70 2.68 1n3eA1 GLN 131 H 0.07 0.39 -0.24 -0.55 8.47 8.14 1n3eA1 GLN 131 HA 0.02 0.02 0.41 -0.75 4.36 4.06 1n3eA1 GLN 131 HB2 0.08 0.18 0.17 -0.04 2.15 2.54 1n3eA1 GLN 131 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.95 1n3eA1 GLN 131 HG2 0.04 -0.04 0.03 -0.04 2.40 2.39 1n3eA1 GLN 131 HG3 0.10 0.17 0.10 -0.04 2.39 2.72 1n3eA1 GLN 131 HE21 0.20 -0.03 -0.08 -0.04 6.97 7.03 1n3eA1 GLN 131 HE22 0.26 0.06 -0.17 -0.04 7.69 7.80 1n3eA1 ILE 132 H 0.05 0.44 -0.15 -0.55 8.25 8.04 1n3eA1 ILE 132 HA 0.01 -0.01 0.46 -0.75 4.18 3.88 1n3eA1 ILE 132 HB 0.03 0.11 0.20 -0.04 1.89 2.18 1n3eA1 ILE 132 HG12 0.02 -0.04 0.08 -0.04 1.49 1.51 1n3eA1 ILE 132 HG13 0.04 0.07 0.06 -0.04 1.21 1.35 1n3eA1 ILE 132 HG23 0.02 -0.04 -0.08 -0.04 0.93 0.79 1n3eA1 ILE 132 HD13 0.06 -0.03 -0.18 -0.04 0.88 0.68 1n3eA1 ALA 133 H 0.01 0.48 -0.16 -0.55 8.40 8.18 1n3eA1 ALA 133 HA 0.00 -0.01 0.49 -0.75 4.34 4.06 1n3eA1 ALA 133 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 1n3eA1 ALA 134 H 0.00 0.43 -0.12 -0.55 8.40 8.16 1n3eA1 ALA 134 HA -0.00 0.02 0.52 -0.75 4.34 4.12 1n3eA1 ALA 134 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 1n3eA1 LEU 135 H -0.00 0.39 -0.17 -0.55 8.37 8.04 1n3eA1 LEU 135 HA -0.01 -0.01 0.46 -0.75 4.35 4.04 1n3eA1 LEU 135 HB2 -0.00 0.16 0.22 -0.04 1.64 1.98 1n3eA1 LEU 135 HB3 -0.01 -0.11 0.07 -0.04 1.64 1.55 1n3eA1 LEU 135 HG -0.01 0.15 0.08 -0.04 1.64 1.82 1n3eA1 LEU 135 HD13 -0.02 -0.07 -0.12 -0.04 0.93 0.69 1n3eA1 LEU 135 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 1n3eA1 ASN 136 H -0.00 0.25 -0.16 -0.55 8.53 8.08 1n3eA1 ASN 136 HA -0.01 0.05 0.56 -0.75 4.76 4.61 1n3eA1 ASN 136 HB2 -0.00 0.02 0.13 -0.04 2.88 2.98 1n3eA1 ASN 136 HB3 -0.01 -0.09 0.01 -0.04 2.79 2.66 1n3eA1 ASN 136 HD21 0.01 0.41 0.14 -0.04 7.03 7.56 1n3eA1 ASN 136 HD22 0.00 -0.13 -0.00 -0.04 7.74 7.57 1n3eA1 ASP 137 H -0.02 0.11 0.09 -0.55 8.40 8.03 1n3eA1 ASP 137 HA -0.01 0.17 0.59 -0.75 4.63 4.62 1n3eA1 ASP 137 HB2 -0.02 -0.05 0.22 -0.04 2.71 2.82 1n3eA1 ASP 137 HB3 -0.02 -0.01 0.15 -0.04 2.70 2.78 1n3eA1 SER 138 H -0.01 0.75 -0.23 -0.55 8.46 8.42 1n3eA1 SER 138 HA -0.01 -0.07 0.48 -0.75 4.49 4.13 1n3eA1 SER 138 HB2 -0.01 0.16 0.09 -0.04 3.95 4.15 1n3eA1 SER 138 HB3 -0.01 0.09 0.09 -0.04 3.93 4.07 1n3eA1 LYS 139 H -0.01 -0.03 0.20 -0.55 8.42 8.03 1n3eA1 LYS 139 HA -0.01 0.24 0.90 -0.75 4.32 4.70 1n3eA1 LYS 139 HB2 -0.01 0.07 -0.12 -0.04 1.87 1.77 1n3eA1 LYS 139 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 1n3eA1 LYS 139 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 1n3eA1 LYS 139 HG3 -0.01 0.05 0.10 -0.04 1.46 1.57 1n3eA1 LYS 139 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 1n3eA1 LYS 139 HD3 -0.01 0.11 -0.23 -0.04 1.68 1.50 1n3eA1 LYS 139 HE2 -0.01 0.04 -0.12 -0.04 2.99 2.85 1n3eA1 LYS 139 HE3 -0.01 -0.07 -0.04 -0.04 2.99 2.83 1n3eA1 THR 140 H -0.01 -0.01 0.09 -0.55 8.28 7.81 1n3eA1 THR 140 HA -0.00 0.26 0.70 -0.75 4.39 4.59 1n3eA1 THR 140 HB -0.00 0.02 0.16 -0.04 4.32 4.45 1n3eA1 THR 140 HG23 -0.00 0.01 -0.24 -0.04 1.22 0.95 1n3eA1 ARG 141 H -0.00 0.12 -0.05 -0.55 8.46 7.97 1n3eA1 ARG 141 HA -0.00 0.04 0.53 -0.75 4.34 4.15 1n3eA1 ARG 141 HB2 -0.01 -0.05 0.05 -0.04 1.90 1.85 1n3eA1 ARG 141 HB3 -0.01 0.05 -0.02 -0.04 1.80 1.78 1n3eA1 ARG 141 HG2 -0.01 0.00 -0.24 -0.04 1.67 1.38 1n3eA1 ARG 141 HG3 -0.01 -0.00 0.02 -0.04 1.67 1.64 1n3eA1 ARG 141 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 1n3eA1 ARG 141 HD3 -0.01 -0.01 -0.10 -0.04 3.22 3.05 1n3eA1 LYS 142 H -0.00 0.04 0.18 -0.55 8.42 8.08 1n3eA1 LYS 142 HA 0.00 0.23 0.91 -0.75 4.32 4.71 1n3eA1 LYS 142 HB2 0.01 -0.07 0.17 -0.04 1.87 1.94 1n3eA1 LYS 142 HB3 0.01 0.01 0.00 -0.04 1.79 1.77 1n3eA1 LYS 142 HG2 0.00 0.12 -0.22 -0.04 1.46 1.33 1n3eA1 LYS 142 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 1n3eA1 LYS 142 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1n3eA1 LYS 142 HD3 0.00 0.05 -0.07 -0.04 1.68 1.63 1n3eA1 LYS 142 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 1n3eA1 LYS 142 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.88 1n3eA1 THR 143 H 0.00 0.08 0.18 -0.55 8.28 7.99 1n3eA1 THR 143 HA -0.02 0.06 0.68 -0.75 4.39 4.36 1n3eA1 THR 143 HB -0.01 0.06 0.31 -0.04 4.32 4.64 1n3eA1 THR 143 HG23 -0.06 0.01 -0.08 -0.04 1.22 1.05 1n3eA1 THR 144 H -0.04 0.14 0.23 -0.55 8.28 8.06 1n3eA1 THR 144 HA -0.05 0.20 0.62 -0.75 4.39 4.41 1n3eA1 THR 144 HB -0.03 0.08 0.11 -0.04 4.32 4.44 1n3eA1 THR 144 HG23 -0.03 -0.05 0.04 -0.04 1.22 1.13 1n3eA1 SER 145 H -0.07 0.22 0.13 -0.55 8.46 8.20 1n3eA1 SER 145 HA -0.14 0.13 0.44 -0.75 4.49 4.17 1n3eA1 SER 145 HB2 -0.13 0.11 -0.08 -0.04 3.95 3.81 1n3eA1 SER 145 HB3 -0.11 0.17 -0.16 -0.04 3.93 3.79 1n3eA1 GLU 146 H -0.05 0.05 -0.12 -0.55 8.60 7.94 1n3eA1 GLU 146 HA -0.03 0.12 0.36 -0.75 4.29 3.99 1n3eA1 GLU 146 HB2 -0.02 -0.00 0.08 -0.04 2.09 2.10 1n3eA1 GLU 146 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.93 1n3eA1 GLU 146 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.30 1n3eA1 GLU 146 HG3 -0.01 0.04 -0.11 -0.04 2.34 2.23 1n3eA1 THR 147 H -0.04 0.00 -0.33 -0.55 8.28 7.37 1n3eA1 THR 147 HA 0.01 0.12 0.44 -0.75 4.39 4.20 1n3eA1 THR 147 HB 0.01 0.06 0.09 -0.04 4.32 4.44 1n3eA1 THR 147 HG23 -0.04 0.23 0.23 -0.04 1.22 1.60 1n3eA1 VAL 148 H -0.11 0.30 -0.29 -0.55 8.24 7.59 1n3eA1 VAL 148 HA 0.03 0.09 0.29 -0.75 4.13 3.78 1n3eA1 VAL 148 HB -0.09 0.11 0.08 -0.04 2.12 2.18 1n3eA1 VAL 148 HG13 0.24 0.00 -0.09 -0.04 0.97 1.08 1n3eA1 VAL 148 HG23 -0.61 0.02 -0.07 -0.04 0.95 0.25 1n3eA1 ARG 149 H -0.01 0.23 -0.65 -0.55 8.46 7.48 1n3eA1 ARG 149 HA 0.02 0.06 0.49 -0.75 4.34 4.15 1n3eA1 ARG 149 HB2 -0.02 0.04 0.12 -0.04 1.90 1.99 1n3eA1 ARG 149 HB3 -0.00 0.08 0.04 -0.04 1.80 1.88 1n3eA1 ARG 149 HG2 -0.00 -0.04 0.14 -0.04 1.67 1.72 1n3eA1 ARG 149 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.69 1n3eA1 ARG 149 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1n3eA1 ARG 149 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1n3eA1 ALA 150 H 0.04 0.46 -0.46 -0.55 8.40 7.90 1n3eA1 ALA 150 HA 0.03 0.03 0.50 -0.75 4.34 4.15 1n3eA1 ALA 150 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1n3eA1 VAL 151 H 0.05 0.06 -1.54 -0.55 8.24 6.26 1n3eA1 VAL 151 HA 0.08 0.09 0.52 -0.75 4.13 4.06 1n3eA1 VAL 151 HB 0.11 0.45 0.15 -0.04 2.12 2.80 1n3eA1 VAL 151 HG13 0.04 -0.05 -0.11 -0.04 0.97 0.81 1n3eA1 VAL 151 HG23 0.12 -0.04 0.03 -0.04 0.95 1.02 1n3eA1 LEU 152 H 0.03 0.35 -0.01 -0.55 8.37 8.19 1n3eA1 LEU 152 HA 0.02 -0.10 0.33 -0.75 4.35 3.86 1n3eA1 LEU 152 HB2 0.02 0.03 0.12 -0.04 1.64 1.76 1n3eA1 LEU 152 HB3 0.02 -0.04 0.03 -0.04 1.64 1.61 1n3eA1 LEU 152 HG 0.01 -0.07 0.05 -0.04 1.64 1.60 1n3eA1 LEU 152 HD13 0.01 -0.00 0.11 -0.04 0.93 1.01 1n3eA1 LEU 152 HD23 0.01 0.05 0.08 -0.04 0.89 1.00 1n3eA1 ASP 153 H 0.03 -0.03 0.21 -0.55 8.40 8.06 1n3eA1 ASP 153 HA 0.02 -0.01 0.25 -0.75 4.63 4.13