============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 12 0.840 43.552 51.178 41.340 -99.200 -91.000 HIS 13 0.900 45.458 58.409 37.179 -99.200 -91.000 HIS 18 0.900 44.323 59.302 55.224 -99.200 -91.000 PHE 25 1.000 35.114 56.999 69.592 -99.200 -91.000 TYR 27 0.840 29.326 49.650 61.019 -99.200 -91.000 PHE 42 1.000 40.083 54.273 62.236 -99.200 -91.000 PHE 48 1.000 39.522 57.620 56.896 -99.200 -91.000 HIS 57 0.900 30.707 51.446 42.358 -99.200 -91.000 TYR 76 0.840 32.247 49.438 66.721 -99.200 -91.000 TRP 88 1.040 39.118 56.159 44.782 -99.200 -91.000 TRP6 88 1.020 37.929 54.198 45.354 -99.200 -91.000 HIS 94 0.900 40.066 62.226 52.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ct1H1 THR 1 HA 0.00 -0.04 0.19 -0.75 4.39 3.79 1ct1H1 THR 1 HB 0.00 -0.04 0.01 -0.04 4.32 4.25 1ct1H1 THR 1 HG23 0.01 0.05 -0.03 -0.04 1.22 1.21 1ct1H1 PRO 2 HA -0.01 0.03 0.48 -0.51 4.44 4.43 1ct1H1 PRO 2 HB2 0.00 0.02 -0.05 -0.04 2.28 2.21 1ct1H1 PRO 2 HB3 -0.01 -0.13 0.01 -0.04 2.02 1.85 1ct1H1 PRO 2 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 1ct1H1 PRO 2 HG3 -0.01 0.10 -0.07 -0.04 2.03 2.01 1ct1H1 PRO 2 HD2 0.01 0.08 0.13 -0.04 3.68 3.86 1ct1H1 PRO 2 HD3 0.00 0.16 0.13 -0.04 3.65 3.89 1ct1H1 GLN 3 H -0.01 -0.02 0.20 -0.55 8.47 8.10 1ct1H1 GLN 3 HA -0.00 0.27 0.88 -0.75 4.36 4.75 1ct1H1 GLN 3 HB2 -0.01 -0.04 0.06 -0.04 2.15 2.12 1ct1H1 GLN 3 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.01 1ct1H1 GLN 3 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.37 1ct1H1 GLN 3 HG3 -0.00 0.18 -0.25 -0.04 2.39 2.28 1ct1H1 GLN 3 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 1ct1H1 GLN 3 HE22 -0.00 -0.04 0.00 -0.04 7.69 7.61 1ct1H1 ASN 4 H -0.01 0.06 0.17 -0.55 8.53 8.20 1ct1H1 ASN 4 HA -0.01 0.25 0.61 -0.75 4.76 4.86 1ct1H1 ASN 4 HB2 -0.02 -0.04 0.15 -0.04 2.88 2.94 1ct1H1 ASN 4 HB3 -0.01 0.19 -0.11 -0.04 2.79 2.82 1ct1H1 ASN 4 HD21 -0.02 0.05 -0.03 -0.04 7.03 7.00 1ct1H1 ASN 4 HD22 -0.01 0.12 -0.03 -0.04 7.74 7.77 1ct1H1 ILE 5 H -0.02 0.22 0.09 -0.55 8.25 7.99 1ct1H1 ILE 5 HA -0.02 0.15 0.42 -0.75 4.18 3.97 1ct1H1 ILE 5 HB -0.03 0.08 -0.03 -0.04 1.89 1.88 1ct1H1 ILE 5 HG12 -0.06 -0.00 -0.28 -0.04 1.49 1.11 1ct1H1 ILE 5 HG13 -0.05 0.02 -0.08 -0.04 1.21 1.06 1ct1H1 ILE 5 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.76 1ct1H1 ILE 5 HD13 -0.05 0.01 -0.43 -0.04 0.88 0.36 1ct1H1 THR 6 H -0.03 0.09 -0.16 -0.55 8.28 7.63 1ct1H1 THR 6 HA -0.04 0.11 0.34 -0.75 4.39 4.05 1ct1H1 THR 6 HB -0.03 -0.01 0.01 -0.04 4.32 4.25 1ct1H1 THR 6 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.09 1ct1H1 ASP 7 H -0.02 0.02 -0.24 -0.55 8.40 7.61 1ct1H1 ASP 7 HA -0.03 0.14 0.38 -0.75 4.63 4.37 1ct1H1 ASP 7 HB2 -0.02 -0.11 0.12 -0.04 2.71 2.66 1ct1H1 ASP 7 HB3 -0.02 0.12 0.01 -0.04 2.70 2.76 1ct1H1 LEU 8 H -0.01 0.28 -0.21 -0.55 8.37 7.88 1ct1H1 LEU 8 HA 0.01 0.09 0.32 -0.75 4.35 4.02 1ct1H1 LEU 8 HB2 0.01 0.01 0.05 -0.04 1.64 1.67 1ct1H1 LEU 8 HB3 -0.00 -0.02 0.11 -0.04 1.64 1.69 1ct1H1 LEU 8 HG 0.10 0.02 -0.05 -0.04 1.64 1.67 1ct1H1 LEU 8 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1ct1H1 LEU 8 HD23 0.00 0.00 -0.30 -0.04 0.89 0.55 1ct1H1 CYS 9 H -0.02 0.49 -0.19 -0.55 8.50 8.23 1ct1H1 CYS 9 HA 0.02 0.01 0.28 -0.75 4.58 4.14 1ct1H1 CYS 9 HB2 -0.06 0.12 0.09 -0.04 2.97 3.08 1ct1H1 CYS 9 HB3 -0.05 0.09 0.01 -0.04 2.97 2.98 1ct1H1 ALA 10 H -0.03 0.34 -0.40 -0.55 8.40 7.77 1ct1H1 ALA 10 HA -0.05 -0.01 0.29 -0.75 4.34 3.82 1ct1H1 ALA 10 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 1ct1H1 GLU 11 H -0.07 0.46 -0.73 -0.55 8.60 7.71 1ct1H1 GLU 11 HA -0.24 0.09 0.66 -0.75 4.29 4.04 1ct1H1 GLU 11 HB2 -0.21 0.14 0.12 -0.04 2.09 2.10 1ct1H1 GLU 11 HB3 -0.94 -0.05 -0.01 -0.04 1.99 0.95 1ct1H1 GLU 11 HG2 -0.31 -0.06 0.06 -0.04 2.34 1.98 1ct1H1 GLU 11 HG3 -0.24 -0.00 0.11 -0.04 2.34 2.17 1ct1H1 TYR 12 H -0.02 0.39 -0.13 -0.55 8.29 7.97 1ct1H1 TYR 12 HA -0.02 0.20 0.99 -0.75 4.56 4.97 1ct1H1 TYR 12 HB2 -0.05 0.04 -0.00 -0.04 3.06 3.01 1ct1H1 TYR 12 HB3 0.14 -0.06 0.11 -0.04 2.98 3.13 1ct1H1 TYR 12 HD2 0.03 0.04 -0.01 -0.04 7.15 7.17 1ct1H1 TYR 12 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.76 1ct1H1 HIS 13 H 0.37 0.14 0.14 -0.55 8.41 8.51 1ct1H1 HIS 13 HA 0.09 0.15 0.85 -0.75 4.63 4.97 1ct1H1 HIS 13 HB2 0.14 -0.01 0.13 -0.04 3.26 3.48 1ct1H1 HIS 13 HB3 0.09 0.01 0.03 -0.04 3.20 3.28 1ct1H1 HIS 13 HD2 0.09 -0.00 0.01 -0.04 6.97 7.01 1ct1H1 HIS 13 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 1ct1H1 ASN 14 H 0.14 0.16 0.16 -0.55 8.53 8.44 1ct1H1 ASN 14 HA 0.10 0.07 0.37 -0.75 4.76 4.54 1ct1H1 ASN 14 HB2 0.26 0.21 -0.02 -0.04 2.88 3.28 1ct1H1 ASN 14 HB3 0.15 -0.10 0.19 -0.04 2.79 2.99 1ct1H1 ASN 14 HD21 0.09 0.02 -0.07 -0.04 7.03 7.03 1ct1H1 ASN 14 HD22 0.17 0.06 -0.25 -0.04 7.74 7.68 1ct1H1 THR 15 H 0.04 0.11 -0.20 -0.55 8.28 7.68 1ct1H1 THR 15 HA -0.08 0.30 1.12 -0.75 4.39 4.98 1ct1H1 THR 15 HB -0.19 -0.16 0.09 -0.04 4.32 4.02 1ct1H1 THR 15 HG23 -0.32 0.01 -0.24 -0.04 1.22 0.63 1ct1H1 GLN 16 H -0.12 0.25 0.25 -0.55 8.47 8.31 1ct1H1 GLN 16 HA -0.08 0.01 0.38 -0.75 4.36 3.92 1ct1H1 GLN 16 HB2 -0.07 0.17 -0.09 -0.04 2.15 2.12 1ct1H1 GLN 16 HB3 -0.08 -0.04 -0.12 -0.04 2.02 1.74 1ct1H1 GLN 16 HG2 -0.24 0.21 -0.04 -0.04 2.40 2.28 1ct1H1 GLN 16 HG3 -0.11 -0.03 0.11 -0.04 2.39 2.32 1ct1H1 GLN 16 HE21 -0.08 -0.04 0.00 -0.04 6.97 6.81 1ct1H1 GLN 16 HE22 -0.19 0.03 0.04 -0.04 7.69 7.53 1ct1H1 ILE 17 H -0.11 0.14 0.15 -0.55 8.25 7.88 1ct1H1 ILE 17 HA -0.08 0.31 0.89 -0.75 4.18 4.55 1ct1H1 ILE 17 HB -0.08 -0.00 0.10 -0.04 1.89 1.87 1ct1H1 ILE 17 HG12 -0.07 -0.01 -0.05 -0.04 1.49 1.32 1ct1H1 ILE 17 HG13 -0.05 -0.05 -0.05 -0.04 1.21 1.01 1ct1H1 ILE 17 HG23 -0.05 -0.03 -0.23 -0.04 0.93 0.58 1ct1H1 ILE 17 HD13 -0.06 0.03 -0.24 -0.04 0.88 0.56 1ct1H1 HIS 18 H -0.00 0.54 0.36 -0.55 8.41 8.76 1ct1H1 HIS 18 HA -0.00 0.18 0.75 -0.75 4.63 4.81 1ct1H1 HIS 18 HB2 -0.12 -0.04 0.08 -0.04 3.26 3.14 1ct1H1 HIS 18 HB3 -0.03 0.03 -0.09 -0.04 3.20 3.07 1ct1H1 HIS 18 HD2 0.12 0.00 -0.24 -0.04 6.97 6.81 1ct1H1 HIS 18 HE1 0.21 0.00 -0.03 -0.04 7.75 7.88 1ct1H1 THR 19 H 0.02 0.23 0.08 -0.55 8.28 8.05 1ct1H1 THR 19 HA -0.04 0.14 1.07 -0.75 4.39 4.80 1ct1H1 THR 19 HB -0.02 0.02 0.13 -0.04 4.32 4.42 1ct1H1 THR 19 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.08 1ct1H1 LEU 20 H -0.10 0.56 0.26 -0.55 8.37 8.54 1ct1H1 LEU 20 HA -0.15 0.19 1.00 -0.75 4.35 4.64 1ct1H1 LEU 20 HB2 -0.31 0.04 -0.05 -0.04 1.64 1.29 1ct1H1 LEU 20 HB3 -0.48 -0.02 -0.09 -0.04 1.64 1.01 1ct1H1 LEU 20 HG -1.45 0.00 -0.18 -0.04 1.64 -0.03 1ct1H1 LEU 20 HD13 -0.38 0.01 -0.11 -0.04 0.93 0.42 1ct1H1 LEU 20 HD23 -0.25 -0.05 -0.47 -0.04 0.89 0.08 1ct1H1 ASN 21 H -0.07 0.27 0.46 -0.55 8.53 8.65 1ct1H1 ASN 21 HA -0.01 -0.03 0.35 -0.75 4.76 4.32 1ct1H1 ASN 21 HB2 -0.02 0.12 -0.23 -0.04 2.88 2.70 1ct1H1 ASN 21 HB3 -0.00 -0.02 0.22 -0.04 2.79 2.95 1ct1H1 ASN 21 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.87 1ct1H1 ASN 21 HD22 -0.02 0.04 -0.11 -0.04 7.74 7.62 1ct1H1 ASP 22 H 0.01 0.38 0.00 -0.55 8.40 8.24 1ct1H1 ASP 22 HA 0.08 0.11 0.59 -0.75 4.63 4.65 1ct1H1 ASP 22 HB2 0.04 0.20 -0.18 -0.04 2.71 2.72 1ct1H1 ASP 22 HB3 0.10 -0.09 -0.09 -0.04 2.70 2.58 1ct1H1 LYS 23 H 0.16 0.13 0.11 -0.55 8.42 8.26 1ct1H1 LYS 23 HA 0.19 0.23 0.67 -0.75 4.32 4.65 1ct1H1 LYS 23 HB2 0.07 0.05 -0.06 -0.04 1.87 1.89 1ct1H1 LYS 23 HB3 0.08 0.02 -0.12 -0.04 1.79 1.73 1ct1H1 LYS 23 HG2 0.13 -0.14 0.03 -0.04 1.46 1.44 1ct1H1 LYS 23 HG3 0.15 0.10 -0.42 -0.04 1.46 1.25 1ct1H1 LYS 23 HD2 0.03 0.08 -0.02 -0.04 1.69 1.74 1ct1H1 LYS 23 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.68 1ct1H1 LYS 23 HE2 0.06 0.00 -0.00 -0.04 2.99 3.01 1ct1H1 LYS 23 HE3 0.10 -0.08 -0.01 -0.04 2.99 2.96 1ct1H1 ILE 24 H 0.11 0.19 0.09 -0.55 8.25 8.09 1ct1H1 ILE 24 HA -0.61 0.03 0.46 -0.75 4.18 3.30 1ct1H1 ILE 24 HB 0.18 0.00 0.07 -0.04 1.89 2.10 1ct1H1 ILE 24 HG12 -0.36 -0.00 -0.03 -0.04 1.49 1.05 1ct1H1 ILE 24 HG13 0.05 -0.01 0.00 -0.04 1.21 1.20 1ct1H1 ILE 24 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.64 1ct1H1 ILE 24 HD13 0.09 -0.01 -0.02 -0.04 0.88 0.89 1ct1H1 PHE 25 H -0.10 0.44 0.47 -0.55 8.34 8.59 1ct1H1 PHE 25 HA 0.08 0.15 0.66 -0.75 4.62 4.75 1ct1H1 PHE 25 HB2 0.06 -0.20 -0.05 -0.04 3.15 2.91 1ct1H1 PHE 25 HB3 -0.02 -0.00 -0.36 -0.04 3.06 2.63 1ct1H1 PHE 25 HD2 0.03 0.01 -0.11 -0.04 7.28 7.17 1ct1H1 PHE 25 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.32 1ct1H1 PHE 25 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 1ct1H1 SER 26 H -0.11 0.27 0.18 -0.55 8.46 8.26 1ct1H1 SER 26 HA -0.45 0.21 0.61 -0.75 4.49 4.11 1ct1H1 SER 26 HB2 -0.27 0.01 0.07 -0.04 3.95 3.72 1ct1H1 SER 26 HB3 -0.48 0.08 -0.18 -0.04 3.93 3.31 1ct1H1 TYR 27 H -0.46 0.27 0.16 -0.55 8.29 7.70 1ct1H1 TYR 27 HA -0.26 0.22 0.99 -0.75 4.56 4.76 1ct1H1 TYR 27 HB2 -0.63 0.02 -0.09 -0.04 3.06 2.31 1ct1H1 TYR 27 HB3 -0.76 -0.00 0.09 -0.04 2.98 2.27 1ct1H1 TYR 27 HD2 -0.12 -0.01 -0.19 -0.04 7.15 6.78 1ct1H1 TYR 27 HE2 -0.03 -0.04 -0.14 -0.04 6.85 6.61 1ct1H1 THR 28 H -0.58 0.71 0.38 -0.55 8.28 8.24 1ct1H1 THR 28 HA -0.21 0.15 0.98 -0.75 4.39 4.55 1ct1H1 THR 28 HB -0.21 -0.02 0.12 -0.04 4.32 4.17 1ct1H1 THR 28 HG23 -0.11 0.00 -0.11 -0.04 1.22 0.96 1ct1H1 GLU 29 H -0.13 0.26 0.24 -0.55 8.60 8.41 1ct1H1 GLU 29 HA -0.17 0.30 1.08 -0.75 4.29 4.74 1ct1H1 GLU 29 HB2 -0.02 0.01 -0.09 -0.04 2.09 1.96 1ct1H1 GLU 29 HB3 0.06 -0.03 0.07 -0.04 1.99 2.05 1ct1H1 GLU 29 HG2 0.02 -0.05 -0.30 -0.04 2.34 1.97 1ct1H1 GLU 29 HG3 0.02 0.08 -0.02 -0.04 2.34 2.38 1ct1H1 SER 30 H -0.05 0.63 0.40 -0.55 8.46 8.89 1ct1H1 SER 30 HA -0.02 0.11 1.05 -0.75 4.49 4.87 1ct1H1 SER 30 HB2 -0.04 -0.01 -0.03 -0.04 3.95 3.83 1ct1H1 SER 30 HB3 -0.04 0.14 0.20 -0.04 3.93 4.19 1ct1H1 LEU 31 H -0.01 0.10 0.19 -0.55 8.37 8.11 1ct1H1 LEU 31 HA -0.00 0.22 0.91 -0.75 4.35 4.72 1ct1H1 LEU 31 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 1ct1H1 LEU 31 HB3 0.00 0.01 -0.05 -0.04 1.64 1.56 1ct1H1 LEU 31 HG 0.00 -0.00 -0.03 -0.04 1.64 1.57 1ct1H1 LEU 31 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1ct1H1 LEU 31 HD23 -0.00 -0.01 -0.20 -0.04 0.89 0.63 1ct1H1 ALA 32 H -0.01 -0.00 -0.01 -0.55 8.40 7.83 1ct1H1 ALA 32 HA -0.01 0.02 0.39 -0.75 4.34 3.99 1ct1H1 ALA 32 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1ct1H1 ARG 33 H -0.00 0.09 0.16 -0.55 8.46 8.15 1ct1H1 ARG 33 HA -0.00 0.03 0.44 -0.75 4.34 4.06 1ct1H1 ARG 33 HB2 -0.00 0.02 0.17 -0.04 1.90 2.05 1ct1H1 ARG 33 HB3 -0.00 0.01 0.09 -0.04 1.80 1.86 1ct1H1 ARG 33 HG2 -0.00 0.02 -0.07 -0.04 1.67 1.58 1ct1H1 ARG 33 HG3 -0.00 -0.06 0.11 -0.04 1.67 1.67 1ct1H1 ARG 33 HD2 -0.00 0.01 0.03 -0.04 3.22 3.22 1ct1H1 ARG 33 HD3 -0.00 0.00 0.05 -0.04 3.22 3.23 1ct1H1 LYS 34 H -0.00 0.14 0.19 -0.55 8.42 8.19 1ct1H1 LYS 34 HA -0.00 0.02 0.35 -0.75 4.32 3.94 1ct1H1 LYS 34 HB2 -0.01 0.21 -0.01 -0.04 1.87 2.02 1ct1H1 LYS 34 HB3 -0.00 -0.00 0.18 -0.04 1.79 1.92 1ct1H1 LYS 34 HG2 -0.00 -0.04 -0.24 -0.04 1.46 1.14 1ct1H1 LYS 34 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.41 1ct1H1 LYS 34 HD2 -0.00 0.03 0.06 -0.04 1.69 1.74 1ct1H1 LYS 34 HD3 -0.00 -0.04 0.14 -0.04 1.68 1.73 1ct1H1 LYS 34 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.92 1ct1H1 LYS 34 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1ct1H1 ARG 35 H -0.01 0.50 -0.58 -0.55 8.46 7.82 1ct1H1 ARG 35 HA -0.01 0.15 0.66 -0.75 4.34 4.39 1ct1H1 ARG 35 HB2 -0.01 -0.00 -0.19 -0.04 1.90 1.65 1ct1H1 ARG 35 HB3 -0.02 -0.08 0.08 -0.04 1.80 1.75 1ct1H1 ARG 35 HG2 -0.01 0.06 -0.50 -0.04 1.67 1.18 1ct1H1 ARG 35 HG3 -0.01 -0.06 -0.12 -0.04 1.67 1.43 1ct1H1 ARG 35 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.09 1ct1H1 ARG 35 HD3 -0.01 0.16 0.07 -0.04 3.22 3.40 1ct1H1 GLU 36 H -0.00 0.01 -0.14 -0.55 8.60 7.92 1ct1H1 GLU 36 HA -0.01 0.31 0.54 -0.75 4.29 4.38 1ct1H1 GLU 36 HB2 0.00 -0.05 0.22 -0.04 2.09 2.23 1ct1H1 GLU 36 HB3 0.00 0.03 0.12 -0.04 1.99 2.09 1ct1H1 GLU 36 HG2 0.00 -0.00 0.02 -0.04 2.34 2.32 1ct1H1 GLU 36 HG3 -0.00 0.16 -0.21 -0.04 2.34 2.25 1ct1H1 MET 37 H -0.02 0.39 0.34 -0.55 8.47 8.63 1ct1H1 MET 37 HA -0.01 0.16 0.67 -0.75 4.52 4.58 1ct1H1 MET 37 HB2 -0.01 0.10 0.06 -0.04 2.15 2.25 1ct1H1 MET 37 HB3 -0.01 -0.02 -0.44 -0.04 2.03 1.51 1ct1H1 MET 37 HG2 -0.03 0.28 -0.21 -0.04 2.63 2.63 1ct1H1 MET 37 HG3 -0.04 -0.05 -0.36 -0.04 2.56 2.06 1ct1H1 MET 37 HE3 -0.00 0.01 -0.11 -0.04 2.10 1.95 1ct1H1 ALA 38 H -0.03 0.34 0.28 -0.55 8.40 8.44 1ct1H1 ALA 38 HA -0.20 0.32 1.15 -0.75 4.34 4.85 1ct1H1 ALA 38 HB3 -0.10 -0.01 0.05 -0.04 1.41 1.31 1ct1H1 ILE 39 H -0.30 0.70 0.40 -0.55 8.25 8.51 1ct1H1 ILE 39 HA -0.05 0.26 1.08 -0.75 4.18 4.71 1ct1H1 ILE 39 HB -0.14 -0.08 0.06 -0.04 1.89 1.70 1ct1H1 ILE 39 HG12 -0.04 0.05 -0.18 -0.04 1.49 1.28 1ct1H1 ILE 39 HG13 -0.09 -0.09 -0.41 -0.04 1.21 0.58 1ct1H1 ILE 39 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.70 1ct1H1 ILE 39 HD13 -0.06 -0.00 -0.12 -0.04 0.88 0.66 1ct1H1 ILE 40 H 0.02 0.72 0.40 -0.55 8.25 8.84 1ct1H1 ILE 40 HA -0.13 0.27 1.10 -0.75 4.18 4.68 1ct1H1 ILE 40 HB -0.13 0.05 0.11 -0.04 1.89 1.88 1ct1H1 ILE 40 HG12 0.12 0.03 -0.05 -0.04 1.49 1.55 1ct1H1 ILE 40 HG13 0.23 -0.08 -0.06 -0.04 1.21 1.26 1ct1H1 ILE 40 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.80 1ct1H1 ILE 40 HD13 0.10 -0.01 -0.13 -0.04 0.88 0.79 1ct1H1 THR 41 H -0.12 0.41 0.37 -0.55 8.28 8.39 1ct1H1 THR 41 HA 0.08 0.39 1.13 -0.75 4.39 5.23 1ct1H1 THR 41 HB 0.10 0.15 0.07 -0.04 4.32 4.60 1ct1H1 THR 41 HG23 -0.01 -0.01 -0.20 -0.04 1.22 0.96 1ct1H1 PHE 42 H 0.25 0.55 0.16 -0.55 8.34 8.75 1ct1H1 PHE 42 HA 0.21 0.06 0.86 -0.75 4.62 5.01 1ct1H1 PHE 42 HB2 0.12 -0.01 -0.02 -0.04 3.15 3.19 1ct1H1 PHE 42 HB3 0.09 -0.04 0.06 -0.04 3.06 3.14 1ct1H1 PHE 42 HD2 0.22 0.11 -0.24 -0.04 7.28 7.32 1ct1H1 PHE 42 HE2 0.09 0.07 -0.31 -0.04 7.38 7.19 1ct1H1 PHE 42 HZ 0.04 -0.03 -0.16 -0.04 7.32 7.13 1ct1H1 LYS 43 H 0.21 0.25 0.14 -0.55 8.42 8.47 1ct1H1 LYS 43 HA -0.44 0.12 0.40 -0.75 4.32 3.64 1ct1H1 LYS 43 HB2 -0.03 0.05 0.17 -0.04 1.87 2.01 1ct1H1 LYS 43 HB3 -0.03 0.01 0.07 -0.04 1.79 1.81 1ct1H1 LYS 43 HG2 -0.18 0.01 0.00 -0.04 1.46 1.25 1ct1H1 LYS 43 HG3 -0.53 0.01 0.09 -0.04 1.46 1.00 1ct1H1 LYS 43 HD2 -0.04 0.02 0.04 -0.04 1.69 1.67 1ct1H1 LYS 43 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 1ct1H1 LYS 43 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.86 1ct1H1 LYS 43 HE3 -0.15 0.01 0.02 -0.04 2.99 2.82 1ct1H1 ASN 44 H 0.07 0.07 -0.21 -0.55 8.53 7.91 1ct1H1 ASN 44 HA -0.02 0.14 0.42 -0.75 4.76 4.54 1ct1H1 ASN 44 HB2 0.01 0.04 0.17 -0.04 2.88 3.06 1ct1H1 ASN 44 HB3 0.01 0.03 0.10 -0.04 2.79 2.89 1ct1H1 ASN 44 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 1ct1H1 ASN 44 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 1ct1H1 GLY 45 H 0.00 0.42 -0.83 -0.55 8.43 7.47 1ct1H1 GLY 45 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 1ct1H1 GLY 45 HA3 -0.02 0.11 0.54 -0.51 4.01 4.13 1ct1H1 ALA 46 H 0.04 0.03 -0.57 -0.55 8.40 7.34 1ct1H1 ALA 46 HA -0.19 0.04 0.33 -0.75 4.34 3.76 1ct1H1 ALA 46 HB3 0.06 -0.01 -0.05 -0.04 1.41 1.38 1ct1H1 THR 47 H -0.63 0.18 0.22 -0.55 8.28 7.50 1ct1H1 THR 47 HA -0.12 0.32 1.11 -0.75 4.39 4.94 1ct1H1 THR 47 HB -0.23 -0.09 0.11 -0.04 4.32 4.07 1ct1H1 THR 47 HG23 -0.09 -0.01 -0.11 -0.04 1.22 0.98 1ct1H1 PHE 48 H 0.09 0.67 0.38 -0.55 8.34 8.93 1ct1H1 PHE 48 HA 0.04 0.26 0.83 -0.75 4.62 5.00 1ct1H1 PHE 48 HB2 0.09 -0.07 -0.08 -0.04 3.15 3.06 1ct1H1 PHE 48 HB3 0.09 0.07 0.02 -0.04 3.06 3.21 1ct1H1 PHE 48 HD2 0.17 0.07 -0.20 -0.04 7.28 7.28 1ct1H1 PHE 48 HE2 -0.15 -0.02 -0.21 -0.04 7.38 6.96 1ct1H1 PHE 48 HZ -0.43 -0.02 -0.14 -0.04 7.32 6.69 1ct1H1 GLN 49 H 0.23 0.50 0.22 -0.55 8.47 8.87 1ct1H1 GLN 49 HA 0.06 0.28 1.12 -0.75 4.36 5.07 1ct1H1 GLN 49 HB2 0.04 0.08 -0.07 -0.04 2.15 2.16 1ct1H1 GLN 49 HB3 0.04 -0.02 -0.15 -0.04 2.02 1.85 1ct1H1 GLN 49 HG2 0.12 0.17 -0.36 -0.04 2.40 2.30 1ct1H1 GLN 49 HG3 0.14 -0.19 -0.27 -0.04 2.39 2.03 1ct1H1 GLN 49 HE21 0.05 -0.06 -0.18 -0.04 6.97 6.74 1ct1H1 GLN 49 HE22 0.09 0.54 -0.28 -0.04 7.69 8.00 1ct1H1 VAL 50 H 0.04 0.62 0.32 -0.55 8.24 8.67 1ct1H1 VAL 50 HA 0.11 0.08 0.86 -0.75 4.13 4.42 1ct1H1 VAL 50 HB 0.03 -0.08 0.26 -0.04 2.12 2.28 1ct1H1 VAL 50 HG13 0.04 0.07 0.01 -0.04 0.97 1.05 1ct1H1 VAL 50 HG23 0.07 -0.00 -0.08 -0.04 0.95 0.89 1ct1H1 GLU 51 H 0.09 0.11 0.05 -0.55 8.60 8.30 1ct1H1 GLU 51 HA 0.03 0.04 0.43 -0.75 4.29 4.04 1ct1H1 GLU 51 HB2 0.02 -0.03 -0.08 -0.04 2.09 1.96 1ct1H1 GLU 51 HB3 0.02 0.08 -0.01 -0.04 1.99 2.05 1ct1H1 GLU 51 HG2 0.02 0.03 -0.00 -0.04 2.34 2.34 1ct1H1 GLU 51 HG3 0.08 -0.04 0.03 -0.04 2.34 2.38 1ct1H1 VAL 52 H 0.02 0.06 0.12 -0.55 8.24 7.89 1ct1H1 VAL 52 HA 0.00 0.30 0.46 -0.75 4.13 4.15 1ct1H1 VAL 52 HB 0.01 -0.08 0.06 -0.04 2.12 2.07 1ct1H1 VAL 52 HG13 0.01 0.06 -0.05 -0.04 0.97 0.94 1ct1H1 VAL 52 HG23 0.00 0.04 -0.14 -0.04 0.95 0.82 1ct1H1 PRO 53 HA 0.04 -0.02 0.45 -0.51 4.44 4.39 1ct1H1 PRO 53 HB2 0.03 0.01 0.00 -0.04 2.28 2.28 1ct1H1 PRO 53 HB3 -0.03 0.02 0.13 -0.04 2.02 2.10 1ct1H1 PRO 53 HG2 0.02 -0.02 0.12 -0.04 2.03 2.10 1ct1H1 PRO 53 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1ct1H1 PRO 53 HD2 0.01 0.15 0.29 -0.04 3.68 4.09 1ct1H1 PRO 53 HD3 -0.01 0.19 0.24 -0.04 3.65 4.02 1ct1H1 GLY 54 H 0.57 0.10 0.21 -0.55 8.43 8.76 1ct1H1 GLY 54 HA2 0.04 0.24 0.88 -0.51 4.01 4.66 1ct1H1 GLY 54 HA3 0.02 0.02 0.29 -0.51 4.01 3.82 1ct1H1 SER 55 H -0.03 0.17 0.15 -0.55 8.46 8.21 1ct1H1 SER 55 HA -0.01 0.12 0.31 -0.75 4.49 4.17 1ct1H1 SER 55 HB2 -0.03 0.05 -0.00 -0.04 3.95 3.92 1ct1H1 SER 55 HB3 -0.02 0.03 0.11 -0.04 3.93 4.01 1ct1H1 GLN 56 H -0.18 0.03 -0.18 -0.55 8.47 7.59 1ct1H1 GLN 56 HA -0.09 0.11 0.53 -0.75 4.36 4.15 1ct1H1 GLN 56 HB2 -0.19 0.02 0.02 -0.04 2.15 1.96 1ct1H1 GLN 56 HB3 -0.18 0.00 0.07 -0.04 2.02 1.87 1ct1H1 GLN 56 HG2 -0.42 -0.01 -0.01 -0.04 2.40 1.92 1ct1H1 GLN 56 HG3 -0.95 -0.09 -0.04 -0.04 2.39 1.27 1ct1H1 GLN 56 HE21 -0.33 0.03 -0.04 -0.04 6.97 6.59 1ct1H1 GLN 56 HE22 -0.48 0.00 -0.03 -0.04 7.69 7.14 1ct1H1 HIS 57 H -0.24 0.15 -0.20 -0.55 8.41 7.58 1ct1H1 HIS 57 HA -0.00 -0.02 0.50 -0.75 4.63 4.36 1ct1H1 HIS 57 HB2 -0.01 0.18 0.18 -0.04 3.26 3.57 1ct1H1 HIS 57 HB3 0.00 -0.10 -0.01 -0.04 3.20 3.05 1ct1H1 HIS 57 HD2 -0.02 0.01 -0.04 -0.04 6.97 6.88 1ct1H1 HIS 57 HE1 -0.08 0.15 -0.04 -0.04 7.75 7.73 1ct1H1 ILE 58 H 0.09 0.08 0.24 -0.55 8.25 8.11 1ct1H1 ILE 58 HA 0.04 0.24 0.55 -0.75 4.18 4.25 1ct1H1 ILE 58 HB 0.04 -0.15 0.13 -0.04 1.89 1.87 1ct1H1 ILE 58 HG12 0.06 0.15 0.18 -0.04 1.49 1.84 1ct1H1 ILE 58 HG13 0.06 -0.21 0.10 -0.04 1.21 1.12 1ct1H1 ILE 58 HG23 0.03 0.05 0.09 -0.04 0.93 1.06 1ct1H1 ILE 58 HD13 0.05 0.03 0.05 -0.04 0.88 0.96 1ct1H1 ASP 59 H 0.03 0.21 0.17 -0.55 8.40 8.27 1ct1H1 ASP 59 HA 0.03 0.10 0.33 -0.75 4.63 4.34 1ct1H1 ASP 59 HB2 0.02 -0.03 0.17 -0.04 2.71 2.83 1ct1H1 ASP 59 HB3 0.02 0.05 0.05 -0.04 2.70 2.78 1ct1H1 SER 60 H 0.03 0.09 -0.22 -0.55 8.46 7.82 1ct1H1 SER 60 HA 0.02 0.07 0.27 -0.75 4.49 4.11 1ct1H1 SER 60 HB2 0.04 0.08 -0.00 -0.04 3.95 4.02 1ct1H1 SER 60 HB3 0.03 0.04 0.08 -0.04 3.93 4.04 1ct1H1 GLN 61 H 0.05 0.22 -0.37 -0.55 8.47 7.83 1ct1H1 GLN 61 HA 0.03 0.10 0.46 -0.75 4.36 4.19 1ct1H1 GLN 61 HB2 0.12 0.18 0.12 -0.04 2.15 2.54 1ct1H1 GLN 61 HB3 0.03 0.03 -0.03 -0.04 2.02 2.02 1ct1H1 GLN 61 HG2 0.10 -0.06 0.05 -0.04 2.40 2.45 1ct1H1 GLN 61 HG3 0.19 -0.04 0.12 -0.04 2.39 2.62 1ct1H1 GLN 61 HE21 0.10 0.07 -0.01 -0.04 6.97 7.09 1ct1H1 GLN 61 HE22 0.08 -0.06 -0.09 -0.04 7.69 7.58 1ct1H1 LYS 62 H 0.03 0.49 -0.06 -0.55 8.42 8.32 1ct1H1 LYS 62 HA -0.08 0.03 0.41 -0.75 4.32 3.93 1ct1H1 LYS 62 HB2 0.02 0.04 0.10 -0.04 1.87 1.99 1ct1H1 LYS 62 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 1ct1H1 LYS 62 HG2 0.04 -0.07 0.03 -0.04 1.46 1.42 1ct1H1 LYS 62 HG3 0.07 0.10 -0.12 -0.04 1.46 1.48 1ct1H1 LYS 62 HD2 0.03 -0.05 -0.08 -0.04 1.69 1.55 1ct1H1 LYS 62 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.59 1ct1H1 LYS 62 HE2 0.06 -0.05 -0.11 -0.04 2.99 2.85 1ct1H1 LYS 62 HE3 0.06 0.30 -0.01 -0.04 2.99 3.30 1ct1H1 LYS 63 H 0.01 0.67 -0.11 -0.55 8.42 8.44 1ct1H1 LYS 63 HA 0.00 0.00 0.37 -0.75 4.32 3.94 1ct1H1 LYS 63 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 1ct1H1 LYS 63 HB3 0.01 0.06 0.08 -0.04 1.79 1.90 1ct1H1 LYS 63 HG2 0.01 0.01 -0.17 -0.04 1.46 1.26 1ct1H1 LYS 63 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1ct1H1 LYS 63 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 1ct1H1 LYS 63 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1ct1H1 LYS 63 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.90 1ct1H1 LYS 63 HE3 0.01 -0.03 -0.16 -0.04 2.99 2.78 1ct1H1 ALA 64 H 0.00 0.45 -0.27 -0.55 8.40 8.04 1ct1H1 ALA 64 HA 0.01 -0.04 0.39 -0.75 4.34 3.94 1ct1H1 ALA 64 HB3 0.01 0.03 0.17 -0.04 1.41 1.58 1ct1H1 ILE 65 H -0.04 0.57 -0.20 -0.55 8.25 8.03 1ct1H1 ILE 65 HA -0.01 0.00 0.51 -0.75 4.18 3.94 1ct1H1 ILE 65 HB -0.08 0.11 0.23 -0.04 1.89 2.11 1ct1H1 ILE 65 HG12 -0.07 -0.03 0.03 -0.04 1.49 1.38 1ct1H1 ILE 65 HG13 -0.13 0.09 0.03 -0.04 1.21 1.16 1ct1H1 ILE 65 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1ct1H1 ILE 65 HD13 -0.46 -0.01 -0.11 -0.04 0.88 0.26 1ct1H1 GLU 66 H -0.01 0.57 -0.01 -0.55 8.60 8.60 1ct1H1 GLU 66 HA 0.01 0.01 0.39 -0.75 4.29 3.95 1ct1H1 GLU 66 HB2 0.00 0.13 0.19 -0.04 2.09 2.37 1ct1H1 GLU 66 HB3 0.01 -0.06 0.05 -0.04 1.99 1.95 1ct1H1 GLU 66 HG2 -0.00 0.17 0.05 -0.04 2.34 2.51 1ct1H1 GLU 66 HG3 0.00 -0.05 0.01 -0.04 2.34 2.26 1ct1H1 ARG 67 H 0.01 0.50 -0.23 -0.55 8.46 8.19 1ct1H1 ARG 67 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 1ct1H1 ARG 67 HB2 0.01 -0.00 0.08 -0.04 1.90 1.95 1ct1H1 ARG 67 HB3 0.01 0.17 0.15 -0.04 1.80 2.09 1ct1H1 ARG 67 HG2 0.01 -0.02 -0.26 -0.04 1.67 1.37 1ct1H1 ARG 67 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 1ct1H1 ARG 67 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 1ct1H1 ARG 67 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 1ct1H1 MET 68 H 0.02 0.57 -0.11 -0.55 8.47 8.40 1ct1H1 MET 68 HA 0.03 -0.04 0.39 -0.75 4.52 4.15 1ct1H1 MET 68 HB2 0.03 0.10 0.14 -0.04 2.15 2.38 1ct1H1 MET 68 HB3 0.03 0.13 0.14 -0.04 2.03 2.28 1ct1H1 MET 68 HG2 0.04 0.04 -0.06 -0.04 2.63 2.61 1ct1H1 MET 68 HG3 0.05 -0.03 -0.12 -0.04 2.56 2.42 1ct1H1 MET 68 HE3 0.00 0.00 -0.13 -0.04 2.10 1.94 1ct1H1 LYS 69 H 0.04 0.50 -0.31 -0.55 8.42 8.09 1ct1H1 LYS 69 HA 0.10 -0.01 0.41 -0.75 4.32 4.06 1ct1H1 LYS 69 HB2 0.05 0.19 0.15 -0.04 1.87 2.22 1ct1H1 LYS 69 HB3 0.09 -0.06 -0.00 -0.04 1.79 1.78 1ct1H1 LYS 69 HG2 0.06 -0.08 -0.00 -0.04 1.46 1.40 1ct1H1 LYS 69 HG3 0.04 0.09 0.02 -0.04 1.46 1.57 1ct1H1 LYS 69 HD2 0.04 -0.03 -0.09 -0.04 1.69 1.57 1ct1H1 LYS 69 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.54 1ct1H1 LYS 69 HE2 0.01 0.05 -0.17 -0.04 2.99 2.84 1ct1H1 LYS 69 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 1ct1H1 ASP 70 H 0.03 0.44 -0.09 -0.55 8.40 8.24 1ct1H1 ASP 70 HA 0.01 0.01 0.37 -0.75 4.63 4.27 1ct1H1 ASP 70 HB2 0.01 0.12 0.14 -0.04 2.71 2.95 1ct1H1 ASP 70 HB3 0.00 -0.05 0.02 -0.04 2.70 2.63 1ct1H1 THR 71 H 0.03 0.58 -0.22 -0.55 8.28 8.11 1ct1H1 THR 71 HA 0.01 -0.00 0.40 -0.75 4.39 4.05 1ct1H1 THR 71 HB 0.03 0.18 0.20 -0.04 4.32 4.68 1ct1H1 THR 71 HG23 0.02 -0.03 -0.13 -0.04 1.22 1.05 1ct1H1 LEU 72 H 0.07 0.62 -0.05 -0.55 8.37 8.47 1ct1H1 LEU 72 HA 0.08 -0.02 0.34 -0.75 4.35 3.99 1ct1H1 LEU 72 HB2 0.22 0.09 0.07 -0.04 1.64 1.98 1ct1H1 LEU 72 HB3 0.20 -0.04 -0.03 -0.04 1.64 1.73 1ct1H1 LEU 72 HG 0.08 0.28 0.05 -0.04 1.64 2.01 1ct1H1 LEU 72 HD13 0.09 -0.02 -0.13 -0.04 0.93 0.84 1ct1H1 LEU 72 HD23 0.08 -0.03 -0.08 -0.04 0.89 0.82 1ct1H1 ARG 73 H 0.00 0.57 -0.20 -0.55 8.46 8.28 1ct1H1 ARG 73 HA -0.73 0.01 0.41 -0.75 4.34 3.28 1ct1H1 ARG 73 HB2 -0.27 0.03 0.09 -0.04 1.90 1.72 1ct1H1 ARG 73 HB3 -0.11 0.13 0.17 -0.04 1.80 1.95 1ct1H1 ARG 73 HG2 -0.15 -0.00 -0.25 -0.04 1.67 1.22 1ct1H1 ARG 73 HG3 -0.40 -0.04 -0.00 -0.04 1.67 1.19 1ct1H1 ARG 73 HD2 -0.08 -0.02 -0.04 -0.04 3.22 3.03 1ct1H1 ARG 73 HD3 -0.09 -0.01 -0.03 -0.04 3.22 3.04 1ct1H1 ILE 74 H -0.05 0.60 -0.12 -0.55 8.25 8.14 1ct1H1 ILE 74 HA -0.06 0.02 0.42 -0.75 4.18 3.81 1ct1H1 ILE 74 HB -0.03 0.02 0.09 -0.04 1.89 1.93 1ct1H1 ILE 74 HG12 -0.02 -0.02 -0.02 -0.04 1.49 1.39 1ct1H1 ILE 74 HG13 -0.03 -0.02 -0.04 -0.04 1.21 1.08 1ct1H1 ILE 74 HG23 -0.01 0.04 0.05 -0.04 0.93 0.96 1ct1H1 ILE 74 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.80 1ct1H1 ALA 75 H 0.00 0.62 -0.16 -0.55 8.40 8.32 1ct1H1 ALA 75 HA 0.00 -0.03 0.35 -0.75 4.34 3.91 1ct1H1 ALA 75 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 1ct1H1 TYR 76 H 0.08 0.66 -0.14 -0.55 8.29 8.34 1ct1H1 TYR 76 HA -0.04 -0.04 0.31 -0.75 4.56 4.03 1ct1H1 TYR 76 HB2 -0.04 -0.04 0.05 -0.04 3.06 2.99 1ct1H1 TYR 76 HB3 -0.20 0.14 0.20 -0.04 2.98 3.07 1ct1H1 TYR 76 HD2 -0.12 -0.01 -0.14 -0.04 7.15 6.85 1ct1H1 TYR 76 HE2 -0.10 0.09 -0.15 -0.04 6.85 6.66 1ct1H1 LEU 77 H -0.06 0.64 0.01 -0.55 8.37 8.41 1ct1H1 LEU 77 HA -0.40 0.01 0.44 -0.75 4.35 3.64 1ct1H1 LEU 77 HB2 -0.09 0.03 0.12 -0.04 1.64 1.67 1ct1H1 LEU 77 HB3 -0.10 -0.05 0.02 -0.04 1.64 1.47 1ct1H1 LEU 77 HG -0.03 0.20 0.09 -0.04 1.64 1.86 1ct1H1 LEU 77 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 1ct1H1 LEU 77 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1ct1H1 THR 78 H -0.10 0.54 -0.26 -0.55 8.28 7.92 1ct1H1 THR 78 HA -0.09 0.09 0.66 -0.75 4.39 4.30 1ct1H1 THR 78 HB -0.04 -0.07 0.06 -0.04 4.32 4.23 1ct1H1 THR 78 HG23 -0.04 -0.03 -0.00 -0.04 1.22 1.11 1ct1H1 GLU 79 H -0.16 0.41 -0.32 -0.55 8.60 7.99 1ct1H1 GLU 79 HA -0.08 0.03 0.34 -0.75 4.29 3.83 1ct1H1 GLU 79 HB2 -0.06 0.23 -0.08 -0.04 2.09 2.14 1ct1H1 GLU 79 HB3 -0.03 -0.13 0.24 -0.04 1.99 2.03 1ct1H1 GLU 79 HG2 -0.10 -0.02 0.04 -0.04 2.34 2.22 1ct1H1 GLU 79 HG3 -0.18 0.13 -0.13 -0.04 2.34 2.11 1ct1H1 ALA 80 H -0.01 0.46 0.02 -0.55 8.40 8.33 1ct1H1 ALA 80 HA 0.01 0.08 0.46 -0.75 4.34 4.14 1ct1H1 ALA 80 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.35 1ct1H1 LYS 81 H 0.03 0.13 0.10 -0.55 8.42 8.13 1ct1H1 LYS 81 HA 0.09 0.05 0.27 -0.75 4.32 3.98 1ct1H1 LYS 81 HB2 0.04 0.04 -0.00 -0.04 1.87 1.91 1ct1H1 LYS 81 HB3 0.03 0.05 0.16 -0.04 1.79 1.99 1ct1H1 LYS 81 HG2 0.03 -0.11 -0.38 -0.04 1.46 0.96 1ct1H1 LYS 81 HG3 0.04 -0.03 -0.38 -0.04 1.46 1.05 1ct1H1 LYS 81 HD2 0.02 0.02 -0.07 -0.04 1.69 1.63 1ct1H1 LYS 81 HD3 0.02 0.12 0.03 -0.04 1.68 1.81 1ct1H1 LYS 81 HE2 0.01 0.09 -0.06 -0.04 2.99 2.99 1ct1H1 LYS 81 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1ct1H1 VAL 82 H 0.15 0.70 0.18 -0.55 8.24 8.73 1ct1H1 VAL 82 HA 0.07 0.09 0.84 -0.75 4.13 4.37 1ct1H1 VAL 82 HB 0.26 0.12 0.13 -0.04 2.12 2.59 1ct1H1 VAL 82 HG13 0.05 -0.03 -0.24 -0.04 0.97 0.71 1ct1H1 VAL 82 HG23 0.23 0.02 -0.07 -0.04 0.95 1.09 1ct1H1 GLU 83 H 0.01 0.52 0.40 -0.55 8.60 8.99 1ct1H1 GLU 83 HA -0.02 0.05 0.70 -0.75 4.29 4.27 1ct1H1 GLU 83 HB2 -0.00 -0.04 0.03 -0.04 2.09 2.03 1ct1H1 GLU 83 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.95 1ct1H1 GLU 83 HG2 -0.02 -0.01 -0.17 -0.04 2.34 2.09 1ct1H1 GLU 83 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.31 1ct1H1 LYS 84 H -0.03 0.28 0.31 -0.55 8.42 8.42 1ct1H1 LYS 84 HA -0.07 0.30 1.08 -0.75 4.32 4.88 1ct1H1 LYS 84 HB2 -0.04 -0.12 -0.05 -0.04 1.87 1.62 1ct1H1 LYS 84 HB3 -0.05 0.05 -0.01 -0.04 1.79 1.74 1ct1H1 LYS 84 HG2 -0.04 0.07 -0.06 -0.04 1.46 1.39 1ct1H1 LYS 84 HG3 -0.03 -0.08 -0.47 -0.04 1.46 0.83 1ct1H1 LYS 84 HD2 -0.03 -0.09 -0.09 -0.04 1.69 1.43 1ct1H1 LYS 84 HD3 -0.04 -0.00 -0.11 -0.04 1.68 1.49 1ct1H1 LYS 84 HE2 -0.02 0.02 -0.09 -0.04 2.99 2.86 1ct1H1 LYS 84 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.83 1ct1H1 LEU 85 H -0.07 0.60 0.38 -0.55 8.37 8.73 1ct1H1 LEU 85 HA -0.09 0.20 1.04 -0.75 4.35 4.75 1ct1H1 LEU 85 HB2 -0.26 -0.02 0.05 -0.04 1.64 1.37 1ct1H1 LEU 85 HB3 -0.24 0.07 -0.08 -0.04 1.64 1.35 1ct1H1 LEU 85 HG -0.15 -0.08 -0.33 -0.04 1.64 1.04 1ct1H1 LEU 85 HD13 -0.54 0.01 -0.16 -0.04 0.93 0.20 1ct1H1 LEU 85 HD23 -0.07 0.01 0.06 -0.04 0.89 0.86 1ct1H1 CYS 86 H -0.12 0.52 0.24 -0.55 8.50 8.60 1ct1H1 CYS 86 HA -0.11 0.24 0.86 -0.75 4.58 4.82 1ct1H1 CYS 86 HB2 -0.11 -0.01 -0.04 -0.04 2.97 2.76 1ct1H1 CYS 86 HB3 -0.17 -0.07 0.12 -0.04 2.97 2.81 1ct1H1 VAL 87 H -0.09 0.67 0.31 -0.55 8.24 8.58 1ct1H1 VAL 87 HA -0.16 0.19 1.18 -0.75 4.13 4.58 1ct1H1 VAL 87 HB 0.25 0.06 -0.20 -0.04 2.12 2.20 1ct1H1 VAL 87 HG13 0.01 -0.02 -0.44 -0.04 0.97 0.48 1ct1H1 VAL 87 HG23 0.29 0.04 -0.30 -0.04 0.95 0.94 1ct1H1 TRP 88 H 0.27 0.62 0.30 -0.55 7.97 8.62 1ct1H1 TRP 88 HA -0.01 0.31 0.80 -0.75 4.62 4.96 1ct1H1 TRP 88 HB2 0.04 -0.05 0.26 -0.04 3.23 3.43 1ct1H1 TRP 88 HB3 0.01 -0.07 0.07 -0.04 3.23 3.21 1ct1H1 TRP 88 HD1 0.03 0.16 0.01 -0.04 7.22 7.37 1ct1H1 TRP 88 HE1 -0.02 -0.00 -0.03 -0.04 10.20 10.11 1ct1H1 TRP 88 HE3 0.03 -0.00 -0.22 -0.04 7.59 7.35 1ct1H1 TRP 88 HZ2 -0.15 -0.01 -0.03 -0.04 7.44 7.21 1ct1H1 TRP 88 HZ3 -0.00 0.18 -0.13 -0.04 7.13 7.14 1ct1H1 TRP 88 HH2 -0.05 0.01 0.01 -0.04 7.19 7.11 1ct1H1 ASN 89 H 0.05 0.60 0.22 -0.55 8.53 8.86 1ct1H1 ASN 89 HA -0.71 0.17 0.75 -0.75 4.76 4.22 1ct1H1 ASN 89 HB2 -0.22 -0.01 0.14 -0.04 2.88 2.74 1ct1H1 ASN 89 HB3 -0.24 -0.00 -0.09 -0.04 2.79 2.42 1ct1H1 ASN 89 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.91 1ct1H1 ASN 89 HD22 -0.02 -0.04 -0.06 -0.04 7.74 7.57 1ct1H1 ASN 90 H 0.12 0.10 -0.38 -0.55 8.53 7.82 1ct1H1 ASN 90 HA 0.06 0.21 0.78 -0.75 4.76 5.05 1ct1H1 ASN 90 HB2 0.05 0.00 0.17 -0.04 2.88 3.05 1ct1H1 ASN 90 HB3 0.07 -0.01 0.01 -0.04 2.79 2.82 1ct1H1 ASN 90 HD21 -0.05 -0.01 -0.05 -0.04 7.03 6.87 1ct1H1 ASN 90 HD22 -0.00 0.00 -0.02 -0.04 7.74 7.68 1ct1H1 LYS 91 H 0.14 0.32 -0.30 -0.55 8.42 8.03 1ct1H1 LYS 91 HA 0.07 0.12 0.68 -0.75 4.32 4.44 1ct1H1 LYS 91 HB2 0.08 -0.09 -0.19 -0.04 1.87 1.64 1ct1H1 LYS 91 HB3 0.18 -0.02 0.01 -0.04 1.79 1.92 1ct1H1 LYS 91 HG2 0.06 -0.06 -0.04 -0.04 1.46 1.37 1ct1H1 LYS 91 HG3 0.06 0.09 -0.06 -0.04 1.46 1.51 1ct1H1 LYS 91 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 1ct1H1 LYS 91 HD3 0.01 0.10 0.08 -0.04 1.68 1.82 1ct1H1 LYS 91 HE2 -0.08 -0.03 -0.02 -0.04 2.99 2.82 1ct1H1 LYS 91 HE3 -0.09 -0.00 -0.01 -0.04 2.99 2.85 1ct1H1 THR 92 H 0.07 0.20 0.01 -0.55 8.28 8.01 1ct1H1 THR 92 HA 0.10 0.05 0.72 -0.75 4.39 4.51 1ct1H1 THR 92 HB 0.03 -0.01 0.08 -0.04 4.32 4.38 1ct1H1 THR 92 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.09 1ct1H1 PRO 93 HA -0.09 0.04 0.35 -0.51 4.44 4.23 1ct1H1 PRO 93 HB2 -0.02 0.00 -0.22 -0.04 2.28 2.00 1ct1H1 PRO 93 HB3 -0.17 0.13 -0.03 -0.04 2.02 1.91 1ct1H1 PRO 93 HG2 -0.04 0.02 -0.10 -0.04 2.03 1.87 1ct1H1 PRO 93 HG3 -0.06 0.02 -0.04 -0.04 2.03 1.91 1ct1H1 PRO 93 HD2 0.02 0.03 0.11 -0.04 3.68 3.79 1ct1H1 PRO 93 HD3 -0.01 0.16 0.32 -0.04 3.65 4.08 1ct1H1 HIS 94 H -0.11 0.11 0.18 -0.55 8.41 8.04 1ct1H1 HIS 94 HA 0.18 0.22 0.48 -0.75 4.63 4.75 1ct1H1 HIS 94 HB2 0.34 -0.05 0.11 -0.04 3.26 3.62 1ct1H1 HIS 94 HB3 0.31 -0.01 -0.08 -0.04 3.20 3.37 1ct1H1 HIS 94 HD2 0.49 -0.04 -0.06 -0.04 6.97 7.31 1ct1H1 HIS 94 HE1 0.08 0.04 0.03 -0.04 7.75 7.86 1ct1H1 ALA 95 H 0.35 0.22 0.29 -0.55 8.40 8.71 1ct1H1 ALA 95 HA 0.27 0.22 0.81 -0.75 4.34 4.88 1ct1H1 ALA 95 HB3 0.33 -0.01 0.06 -0.04 1.41 1.75 1ct1H1 ILE 96 H 0.22 0.64 0.37 -0.55 8.25 8.93 1ct1H1 ILE 96 HA 0.03 0.06 0.55 -0.75 4.18 4.07 1ct1H1 ILE 96 HB 0.10 0.00 0.15 -0.04 1.89 2.10 1ct1H1 ILE 96 HG12 -0.02 -0.03 -0.08 -0.04 1.49 1.32 1ct1H1 ILE 96 HG13 0.16 0.09 -0.00 -0.04 1.21 1.42 1ct1H1 ILE 96 HG23 -0.00 0.01 -0.21 -0.04 0.93 0.69 1ct1H1 ILE 96 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.74 1ct1H1 ALA 97 H -0.25 0.76 0.56 -0.55 8.40 8.93 1ct1H1 ALA 97 HA -0.29 0.16 0.92 -0.75 4.34 4.37 1ct1H1 ALA 97 HB3 -1.28 -0.02 -0.03 -0.04 1.41 0.03 1ct1H1 ALA 98 H -0.16 0.37 0.38 -0.55 8.40 8.44 1ct1H1 ALA 98 HA -0.06 0.15 0.57 -0.75 4.34 4.25 1ct1H1 ALA 98 HB3 -0.10 0.01 -0.07 -0.04 1.41 1.22 1ct1H1 ILE 99 H -0.03 0.30 0.21 -0.55 8.25 8.18 1ct1H1 ILE 99 HA -0.04 0.19 0.93 -0.75 4.18 4.51 1ct1H1 ILE 99 HB -0.01 0.04 -0.18 -0.04 1.89 1.70 1ct1H1 ILE 99 HG12 0.01 -0.01 -0.13 -0.04 1.49 1.32 1ct1H1 ILE 99 HG13 0.00 0.06 0.10 -0.04 1.21 1.33 1ct1H1 ILE 99 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.80 1ct1H1 ILE 99 HD13 0.05 0.00 -0.11 -0.04 0.88 0.78 1ct1H1 SER 100 H -0.02 0.58 0.38 -0.55 8.46 8.85 1ct1H1 SER 100 HA -0.01 0.21 0.88 -0.75 4.49 4.83 1ct1H1 SER 100 HB2 -0.01 0.06 0.08 -0.04 3.95 4.04 1ct1H1 SER 100 HB3 -0.02 -0.03 -0.05 -0.04 3.93 3.79 1ct1H1 MET 101 H 0.00 0.31 0.20 -0.55 8.47 8.43 1ct1H1 MET 101 HA 0.01 0.06 1.08 -0.75 4.52 4.92 1ct1H1 MET 101 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 1ct1H1 MET 101 HB3 0.02 0.12 -0.02 -0.04 2.03 2.10 1ct1H1 MET 101 HG2 0.04 0.10 -0.05 -0.04 2.63 2.68 1ct1H1 MET 101 HG3 0.02 -0.13 -0.39 -0.04 2.56 2.03 1ct1H1 MET 101 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.99 1ct1H1 ALA 102 H 0.01 0.40 0.20 -0.55 8.40 8.46 1ct1H1 ALA 102 HA 0.00 0.15 0.74 -0.75 4.34 4.47 1ct1H1 ALA 102 HB3 -0.00 0.00 -0.04 -0.04 1.41 1.33 1ct1H1 ASN 103 H 0.00 0.15 0.05 -0.55 8.53 8.18 1ct1H1 ASN 103 HA 0.01 0.14 0.24 -0.75 4.76 4.40 1ct1H1 ASN 103 HB2 0.00 0.02 0.09 -0.04 2.88 2.95 1ct1H1 ASN 103 HB3 0.00 0.06 0.07 -0.04 2.79 2.89 1ct1H1 ASN 103 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 1ct1H1 ASN 103 HD22 0.00 0.05 -0.00 -0.04 7.74 7.74