============================================================================= 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 16.672 60.401 53.967 -99.200 -91.000 HIS 13 0.900 10.190 66.446 54.069 -99.200 -91.000 HIS 18 0.900 14.114 58.207 70.074 -99.200 -91.000 PHE 25 1.000 15.977 44.273 79.132 -99.200 -91.000 TYR 27 0.840 17.141 40.189 66.987 -99.200 -91.000 PHE 42 1.000 18.190 50.418 72.605 -99.200 -91.000 PHE 48 1.000 13.788 52.991 69.279 -99.200 -91.000 HIS 57 0.900 10.789 49.749 52.657 -99.200 -91.000 TYR 76 0.840 20.045 40.443 72.645 -99.200 -91.000 TRP 88 1.040 11.843 57.192 57.850 -99.200 -91.000 TRP6 88 1.020 13.065 55.259 57.275 -99.200 -91.000 HIS 94 0.900 8.864 56.528 67.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ct1G1 THR 1 HA -0.00 -0.07 0.16 -0.75 4.39 3.72 1ct1G1 THR 1 HB -0.00 0.02 0.09 -0.04 4.32 4.39 1ct1G1 THR 1 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1ct1G1 PRO 2 HA -0.00 -0.04 0.39 -0.51 4.44 4.28 1ct1G1 PRO 2 HB2 0.00 -0.05 -0.03 -0.04 2.28 2.16 1ct1G1 PRO 2 HB3 0.00 0.04 -0.06 -0.04 2.02 1.96 1ct1G1 PRO 2 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 1ct1G1 PRO 2 HG3 0.03 0.03 0.02 -0.04 2.03 2.07 1ct1G1 PRO 2 HD2 0.01 0.20 0.14 -0.04 3.68 3.99 1ct1G1 PRO 2 HD3 0.00 0.07 0.10 -0.04 3.65 3.78 1ct1G1 GLN 3 H -0.00 0.00 0.20 -0.55 8.47 8.12 1ct1G1 GLN 3 HA -0.00 0.31 0.91 -0.75 4.36 4.82 1ct1G1 GLN 3 HB2 -0.01 -0.09 0.08 -0.04 2.15 2.09 1ct1G1 GLN 3 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.03 1ct1G1 GLN 3 HG2 -0.00 0.15 -0.04 -0.04 2.40 2.46 1ct1G1 GLN 3 HG3 -0.00 0.01 0.03 -0.04 2.39 2.38 1ct1G1 GLN 3 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 1ct1G1 GLN 3 HE22 -0.00 0.07 -0.00 -0.04 7.69 7.71 1ct1G1 ASN 4 H -0.01 0.03 0.08 -0.55 8.53 8.08 1ct1G1 ASN 4 HA -0.01 0.32 0.69 -0.75 4.76 5.01 1ct1G1 ASN 4 HB2 -0.01 -0.09 0.15 -0.04 2.88 2.88 1ct1G1 ASN 4 HB3 -0.01 0.19 -0.09 -0.04 2.79 2.84 1ct1G1 ASN 4 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.02 1ct1G1 ASN 4 HD22 -0.01 0.12 -0.08 -0.04 7.74 7.73 1ct1G1 ILE 5 H -0.02 0.22 0.09 -0.55 8.25 7.99 1ct1G1 ILE 5 HA -0.03 0.15 0.29 -0.75 4.18 3.83 1ct1G1 ILE 5 HB -0.03 0.08 -0.01 -0.04 1.89 1.89 1ct1G1 ILE 5 HG12 -0.06 0.00 -0.21 -0.04 1.49 1.17 1ct1G1 ILE 5 HG13 -0.06 0.04 -0.10 -0.04 1.21 1.05 1ct1G1 ILE 5 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.77 1ct1G1 ILE 5 HD13 -0.07 -0.01 -0.43 -0.04 0.88 0.34 1ct1G1 THR 6 H -0.02 0.07 -0.20 -0.55 8.28 7.58 1ct1G1 THR 6 HA -0.03 0.11 0.30 -0.75 4.39 4.01 1ct1G1 THR 6 HB -0.02 -0.06 0.06 -0.04 4.32 4.26 1ct1G1 THR 6 HG23 -0.02 0.03 -0.11 -0.04 1.22 1.08 1ct1G1 ASP 7 H -0.01 0.02 -0.19 -0.55 8.40 7.67 1ct1G1 ASP 7 HA -0.01 0.10 0.26 -0.75 4.63 4.23 1ct1G1 ASP 7 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.74 1ct1G1 ASP 7 HB3 -0.01 0.10 0.02 -0.04 2.70 2.76 1ct1G1 LEU 8 H -0.00 0.42 -0.25 -0.55 8.37 7.99 1ct1G1 LEU 8 HA 0.04 0.06 0.36 -0.75 4.35 4.06 1ct1G1 LEU 8 HB2 0.01 0.03 0.01 -0.04 1.64 1.65 1ct1G1 LEU 8 HB3 0.00 -0.01 0.08 -0.04 1.64 1.67 1ct1G1 LEU 8 HG 0.11 0.01 -0.01 -0.04 1.64 1.71 1ct1G1 LEU 8 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 1ct1G1 LEU 8 HD23 -0.00 -0.01 -0.26 -0.04 0.89 0.57 1ct1G1 CYS 9 H -0.01 0.65 -0.15 -0.55 8.50 8.44 1ct1G1 CYS 9 HA -0.01 -0.02 0.22 -0.75 4.58 4.02 1ct1G1 CYS 9 HB2 -0.06 0.10 0.10 -0.04 2.97 3.07 1ct1G1 CYS 9 HB3 -0.03 0.07 0.03 -0.04 2.97 3.00 1ct1G1 ALA 10 H 0.00 0.38 -0.41 -0.55 8.40 7.82 1ct1G1 ALA 10 HA 0.01 0.01 0.33 -0.75 4.34 3.93 1ct1G1 ALA 10 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44 1ct1G1 GLU 11 H 0.02 0.55 -0.42 -0.55 8.60 8.20 1ct1G1 GLU 11 HA -0.16 0.08 0.60 -0.75 4.29 4.05 1ct1G1 GLU 11 HB2 -0.28 0.11 0.10 -0.04 2.09 1.98 1ct1G1 GLU 11 HB3 -0.40 -0.09 0.17 -0.04 1.99 1.63 1ct1G1 GLU 11 HG2 -0.10 -0.05 -0.01 -0.04 2.34 2.13 1ct1G1 GLU 11 HG3 -0.05 0.19 0.06 -0.04 2.34 2.49 1ct1G1 TYR 12 H 0.09 0.40 -0.29 -0.55 8.29 7.93 1ct1G1 TYR 12 HA -0.07 0.15 0.97 -0.75 4.56 4.86 1ct1G1 TYR 12 HB2 0.01 0.04 -0.02 -0.04 3.06 3.04 1ct1G1 TYR 12 HB3 0.20 -0.01 0.06 -0.04 2.98 3.20 1ct1G1 TYR 12 HD2 0.06 0.05 -0.05 -0.04 7.15 7.17 1ct1G1 TYR 12 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.79 1ct1G1 HIS 13 H 0.18 0.11 0.15 -0.55 8.41 8.31 1ct1G1 HIS 13 HA 0.10 0.13 0.72 -0.75 4.63 4.83 1ct1G1 HIS 13 HB2 0.13 -0.00 0.12 -0.04 3.26 3.46 1ct1G1 HIS 13 HB3 0.09 -0.00 0.04 -0.04 3.20 3.29 1ct1G1 HIS 13 HD2 0.04 0.03 0.01 -0.04 6.97 7.00 1ct1G1 HIS 13 HE1 0.02 -0.00 0.00 -0.04 7.75 7.72 1ct1G1 ASN 14 H 0.19 0.15 0.18 -0.55 8.53 8.51 1ct1G1 ASN 14 HA 0.12 0.06 0.36 -0.75 4.76 4.53 1ct1G1 ASN 14 HB2 0.29 0.20 0.10 -0.04 2.88 3.43 1ct1G1 ASN 14 HB3 0.16 -0.12 0.20 -0.04 2.79 2.99 1ct1G1 ASN 14 HD21 0.05 0.02 -0.01 -0.04 7.03 7.05 1ct1G1 ASN 14 HD22 0.07 0.02 0.01 -0.04 7.74 7.81 1ct1G1 THR 15 H 0.10 0.13 -0.18 -0.55 8.28 7.78 1ct1G1 THR 15 HA -0.03 0.35 1.16 -0.75 4.39 5.11 1ct1G1 THR 15 HB -0.14 -0.13 0.11 -0.04 4.32 4.12 1ct1G1 THR 15 HG23 -0.18 0.01 -0.26 -0.04 1.22 0.75 1ct1G1 GLN 16 H -0.08 0.39 0.33 -0.55 8.47 8.56 1ct1G1 GLN 16 HA -0.05 0.04 0.40 -0.75 4.36 4.00 1ct1G1 GLN 16 HB2 -0.08 -0.00 0.14 -0.04 2.15 2.17 1ct1G1 GLN 16 HB3 -0.04 0.09 -0.21 -0.04 2.02 1.81 1ct1G1 GLN 16 HG2 -0.01 -0.04 -0.17 -0.04 2.40 2.14 1ct1G1 GLN 16 HG3 -0.08 0.03 -0.47 -0.04 2.39 1.83 1ct1G1 GLN 16 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.84 1ct1G1 GLN 16 HE22 -0.11 0.01 0.00 -0.04 7.69 7.55 1ct1G1 ILE 17 H -0.08 0.15 0.16 -0.55 8.25 7.94 1ct1G1 ILE 17 HA -0.04 0.34 0.98 -0.75 4.18 4.71 1ct1G1 ILE 17 HB -0.06 -0.00 0.09 -0.04 1.89 1.88 1ct1G1 ILE 17 HG12 -0.05 -0.02 -0.15 -0.04 1.49 1.23 1ct1G1 ILE 17 HG13 -0.04 -0.03 -0.06 -0.04 1.21 1.04 1ct1G1 ILE 17 HG23 -0.05 -0.02 -0.24 -0.04 0.93 0.58 1ct1G1 ILE 17 HD13 -0.06 0.03 -0.22 -0.04 0.88 0.59 1ct1G1 HIS 18 H 0.04 0.43 0.29 -0.55 8.41 8.63 1ct1G1 HIS 18 HA -0.02 0.18 0.81 -0.75 4.63 4.85 1ct1G1 HIS 18 HB2 -0.13 -0.05 0.11 -0.04 3.26 3.15 1ct1G1 HIS 18 HB3 -0.05 0.05 -0.11 -0.04 3.20 3.05 1ct1G1 HIS 18 HD2 0.08 0.03 -0.31 -0.04 6.97 6.72 1ct1G1 HIS 18 HE1 0.19 -0.00 -0.04 -0.04 7.75 7.85 1ct1G1 THR 19 H -0.01 0.23 0.10 -0.55 8.28 8.05 1ct1G1 THR 19 HA -0.04 0.13 0.95 -0.75 4.39 4.67 1ct1G1 THR 19 HB -0.02 0.02 0.12 -0.04 4.32 4.40 1ct1G1 THR 19 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.10 1ct1G1 LEU 20 H -0.09 0.75 0.34 -0.55 8.37 8.83 1ct1G1 LEU 20 HA -0.10 0.17 0.93 -0.75 4.35 4.60 1ct1G1 LEU 20 HB2 -0.32 0.06 -0.07 -0.04 1.64 1.27 1ct1G1 LEU 20 HB3 -0.47 -0.03 -0.06 -0.04 1.64 1.03 1ct1G1 LEU 20 HG -0.23 -0.09 -0.67 -0.04 1.64 0.61 1ct1G1 LEU 20 HD13 -1.05 -0.01 -0.21 -0.04 0.93 -0.39 1ct1G1 LEU 20 HD23 -0.29 0.01 -0.10 -0.04 0.89 0.46 1ct1G1 ASN 21 H -0.04 0.24 0.43 -0.55 8.53 8.61 1ct1G1 ASN 21 HA 0.01 0.01 0.38 -0.75 4.76 4.41 1ct1G1 ASN 21 HB2 -0.00 0.11 -0.12 -0.04 2.88 2.82 1ct1G1 ASN 21 HB3 0.01 -0.01 0.22 -0.04 2.79 2.96 1ct1G1 ASN 21 HD21 -0.01 -0.08 0.04 -0.04 7.03 6.94 1ct1G1 ASN 21 HD22 -0.00 0.06 0.08 -0.04 7.74 7.84 1ct1G1 ASP 22 H 0.07 0.42 0.00 -0.55 8.40 8.34 1ct1G1 ASP 22 HA 0.10 0.11 0.64 -0.75 4.63 4.72 1ct1G1 ASP 22 HB2 0.09 0.21 -0.21 -0.04 2.71 2.76 1ct1G1 ASP 22 HB3 0.22 -0.09 -0.11 -0.04 2.70 2.67 1ct1G1 LYS 23 H 0.15 0.13 0.13 -0.55 8.42 8.28 1ct1G1 LYS 23 HA 0.14 0.20 0.75 -0.75 4.32 4.66 1ct1G1 LYS 23 HB2 0.02 0.05 -0.01 -0.04 1.87 1.88 1ct1G1 LYS 23 HB3 0.06 0.02 -0.06 -0.04 1.79 1.76 1ct1G1 LYS 23 HG2 0.11 -0.15 0.01 -0.04 1.46 1.40 1ct1G1 LYS 23 HG3 0.06 0.20 -0.25 -0.04 1.46 1.43 1ct1G1 LYS 23 HD2 -0.03 0.05 0.03 -0.04 1.69 1.70 1ct1G1 LYS 23 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 1ct1G1 LYS 23 HE2 0.02 -0.01 0.01 -0.04 2.99 2.98 1ct1G1 LYS 23 HE3 0.08 -0.08 0.01 -0.04 2.99 2.96 1ct1G1 ILE 24 H 0.03 0.16 0.11 -0.55 8.25 8.00 1ct1G1 ILE 24 HA -0.82 0.04 0.54 -0.75 4.18 3.19 1ct1G1 ILE 24 HB 0.17 -0.00 0.06 -0.04 1.89 2.08 1ct1G1 ILE 24 HG12 -0.23 -0.01 -0.01 -0.04 1.49 1.20 1ct1G1 ILE 24 HG13 0.01 -0.03 0.04 -0.04 1.21 1.20 1ct1G1 ILE 24 HG23 -0.08 -0.02 -0.08 -0.04 0.93 0.70 1ct1G1 ILE 24 HD13 0.08 -0.02 -0.01 -0.04 0.88 0.90 1ct1G1 PHE 25 H -0.13 0.63 0.45 -0.55 8.34 8.74 1ct1G1 PHE 25 HA 0.07 0.15 0.62 -0.75 4.62 4.71 1ct1G1 PHE 25 HB2 0.02 -0.18 -0.04 -0.04 3.15 2.91 1ct1G1 PHE 25 HB3 -0.02 -0.02 -0.39 -0.04 3.06 2.59 1ct1G1 PHE 25 HD2 0.03 -0.00 -0.14 -0.04 7.28 7.13 1ct1G1 PHE 25 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.33 1ct1G1 PHE 25 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.28 1ct1G1 SER 26 H -0.02 0.22 0.22 -0.55 8.46 8.33 1ct1G1 SER 26 HA -0.28 0.21 0.68 -0.75 4.49 4.35 1ct1G1 SER 26 HB2 -0.14 0.02 0.01 -0.04 3.95 3.81 1ct1G1 SER 26 HB3 -0.16 0.08 -0.14 -0.04 3.93 3.67 1ct1G1 TYR 27 H -0.39 0.27 0.15 -0.55 8.29 7.77 1ct1G1 TYR 27 HA -0.23 0.24 0.99 -0.75 4.56 4.80 1ct1G1 TYR 27 HB2 -0.63 0.01 -0.12 -0.04 3.06 2.29 1ct1G1 TYR 27 HB3 -0.84 -0.00 0.07 -0.04 2.98 2.17 1ct1G1 TYR 27 HD2 -0.14 -0.01 -0.14 -0.04 7.15 6.81 1ct1G1 TYR 27 HE2 -0.04 -0.03 -0.12 -0.04 6.85 6.62 1ct1G1 THR 28 H -0.55 0.66 0.37 -0.55 8.28 8.20 1ct1G1 THR 28 HA -0.28 0.16 1.02 -0.75 4.39 4.53 1ct1G1 THR 28 HB -0.20 -0.03 0.12 -0.04 4.32 4.17 1ct1G1 THR 28 HG23 -0.12 0.01 -0.09 -0.04 1.22 0.98 1ct1G1 GLU 29 H -0.20 0.24 0.22 -0.55 8.60 8.32 1ct1G1 GLU 29 HA -0.21 0.28 1.09 -0.75 4.29 4.70 1ct1G1 GLU 29 HB2 -0.15 0.00 -0.10 -0.04 2.09 1.81 1ct1G1 GLU 29 HB3 -0.03 -0.02 0.10 -0.04 1.99 1.99 1ct1G1 GLU 29 HG2 -0.01 -0.04 -0.22 -0.04 2.34 2.03 1ct1G1 GLU 29 HG3 -0.00 0.06 0.01 -0.04 2.34 2.36 1ct1G1 SER 30 H -0.06 0.66 0.40 -0.55 8.46 8.91 1ct1G1 SER 30 HA -0.04 0.14 1.09 -0.75 4.49 4.93 1ct1G1 SER 30 HB2 -0.05 -0.01 -0.03 -0.04 3.95 3.82 1ct1G1 SER 30 HB3 -0.04 0.15 0.20 -0.04 3.93 4.19 1ct1G1 LEU 31 H -0.02 0.13 0.16 -0.55 8.37 8.10 1ct1G1 LEU 31 HA -0.01 0.20 0.81 -0.75 4.35 4.60 1ct1G1 LEU 31 HB2 -0.00 0.02 0.09 -0.04 1.64 1.71 1ct1G1 LEU 31 HB3 -0.00 -0.01 -0.07 -0.04 1.64 1.52 1ct1G1 LEU 31 HG -0.00 -0.01 0.01 -0.04 1.64 1.60 1ct1G1 LEU 31 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 1ct1G1 LEU 31 HD23 -0.01 -0.01 -0.23 -0.04 0.89 0.61 1ct1G1 ALA 32 H -0.01 0.08 -0.10 -0.55 8.40 7.82 1ct1G1 ALA 32 HA -0.01 0.07 0.54 -0.75 4.34 4.19 1ct1G1 ALA 32 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 1ct1G1 ARG 33 H -0.00 0.12 0.14 -0.55 8.46 8.16 1ct1G1 ARG 33 HA -0.00 -0.00 0.36 -0.75 4.34 3.94 1ct1G1 ARG 33 HB2 -0.00 0.02 0.15 -0.04 1.90 2.03 1ct1G1 ARG 33 HB3 -0.00 0.02 0.11 -0.04 1.80 1.88 1ct1G1 ARG 33 HG2 -0.00 0.03 -0.17 -0.04 1.67 1.48 1ct1G1 ARG 33 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.60 1ct1G1 ARG 33 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 1ct1G1 ARG 33 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.20 1ct1G1 LYS 34 H -0.00 0.12 0.19 -0.55 8.42 8.18 1ct1G1 LYS 34 HA 0.00 0.02 0.35 -0.75 4.32 3.94 1ct1G1 LYS 34 HB2 -0.00 0.30 0.25 -0.04 1.87 2.37 1ct1G1 LYS 34 HB3 -0.00 -0.01 0.23 -0.04 1.79 1.98 1ct1G1 LYS 34 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 1ct1G1 LYS 34 HG3 -0.00 -0.11 -0.19 -0.04 1.46 1.11 1ct1G1 LYS 34 HD2 -0.00 0.06 -0.04 -0.04 1.69 1.66 1ct1G1 LYS 34 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1ct1G1 LYS 34 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1ct1G1 LYS 34 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 1ct1G1 ARG 35 H -0.00 0.45 -0.23 -0.55 8.46 8.12 1ct1G1 ARG 35 HA -0.01 0.15 0.59 -0.75 4.34 4.32 1ct1G1 ARG 35 HB2 -0.01 -0.02 -0.21 -0.04 1.90 1.62 1ct1G1 ARG 35 HB3 -0.02 -0.07 0.08 -0.04 1.80 1.75 1ct1G1 ARG 35 HG2 -0.01 0.08 -0.57 -0.04 1.67 1.13 1ct1G1 ARG 35 HG3 -0.01 -0.07 -0.14 -0.04 1.67 1.40 1ct1G1 ARG 35 HD2 -0.01 -0.07 -0.00 -0.04 3.22 3.10 1ct1G1 ARG 35 HD3 -0.01 0.34 0.17 -0.04 3.22 3.68 1ct1G1 GLU 36 H -0.00 0.00 -0.07 -0.55 8.60 7.99 1ct1G1 GLU 36 HA -0.01 0.42 0.73 -0.75 4.29 4.68 1ct1G1 GLU 36 HB2 0.00 -0.05 0.23 -0.04 2.09 2.23 1ct1G1 GLU 36 HB3 -0.00 0.03 0.14 -0.04 1.99 2.12 1ct1G1 GLU 36 HG2 0.00 0.01 -0.00 -0.04 2.34 2.31 1ct1G1 GLU 36 HG3 -0.00 0.10 -0.26 -0.04 2.34 2.14 1ct1G1 MET 37 H -0.02 0.43 0.30 -0.55 8.47 8.63 1ct1G1 MET 37 HA -0.01 0.12 0.48 -0.75 4.52 4.36 1ct1G1 MET 37 HB2 -0.00 0.20 0.15 -0.04 2.15 2.46 1ct1G1 MET 37 HB3 0.00 -0.02 -0.32 -0.04 2.03 1.65 1ct1G1 MET 37 HG2 -0.02 0.10 -0.31 -0.04 2.63 2.36 1ct1G1 MET 37 HG3 -0.04 -0.04 -0.42 -0.04 2.56 2.02 1ct1G1 MET 37 HE3 -0.00 -0.05 -0.08 -0.04 2.10 1.93 1ct1G1 ALA 38 H -0.01 0.32 0.29 -0.55 8.40 8.45 1ct1G1 ALA 38 HA -0.19 0.37 1.12 -0.75 4.34 4.88 1ct1G1 ALA 38 HB3 -0.06 -0.02 0.04 -0.04 1.41 1.33 1ct1G1 ILE 39 H -0.27 0.58 0.40 -0.55 8.25 8.42 1ct1G1 ILE 39 HA -0.01 0.28 1.05 -0.75 4.18 4.75 1ct1G1 ILE 39 HB -0.11 -0.09 0.08 -0.04 1.89 1.73 1ct1G1 ILE 39 HG12 -0.02 0.06 -0.06 -0.04 1.49 1.44 1ct1G1 ILE 39 HG13 -0.06 -0.10 -0.64 -0.04 1.21 0.37 1ct1G1 ILE 39 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 1ct1G1 ILE 39 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.67 1ct1G1 ILE 40 H 0.08 0.62 0.36 -0.55 8.25 8.75 1ct1G1 ILE 40 HA -0.04 0.35 1.18 -0.75 4.18 4.91 1ct1G1 ILE 40 HB -0.04 0.01 0.06 -0.04 1.89 1.89 1ct1G1 ILE 40 HG12 0.17 -0.00 -0.11 -0.04 1.49 1.50 1ct1G1 ILE 40 HG13 0.33 -0.06 -0.09 -0.04 1.21 1.36 1ct1G1 ILE 40 HG23 0.13 -0.01 -0.11 -0.04 0.93 0.89 1ct1G1 ILE 40 HD13 0.20 -0.01 -0.14 -0.04 0.88 0.89 1ct1G1 THR 41 H -0.06 0.38 0.38 -0.55 8.28 8.44 1ct1G1 THR 41 HA 0.14 0.41 0.96 -0.75 4.39 5.15 1ct1G1 THR 41 HB 0.08 -0.09 0.00 -0.04 4.32 4.28 1ct1G1 THR 41 HG23 0.21 -0.03 -0.24 -0.04 1.22 1.12 1ct1G1 PHE 42 H 0.30 0.48 0.18 -0.55 8.34 8.74 1ct1G1 PHE 42 HA 0.20 0.13 0.90 -0.75 4.62 5.10 1ct1G1 PHE 42 HB2 0.14 0.00 0.07 -0.04 3.15 3.33 1ct1G1 PHE 42 HB3 0.10 -0.01 0.09 -0.04 3.06 3.20 1ct1G1 PHE 42 HD2 0.24 0.09 -0.21 -0.04 7.28 7.35 1ct1G1 PHE 42 HE2 0.06 0.06 -0.29 -0.04 7.38 7.17 1ct1G1 PHE 42 HZ 0.01 -0.03 -0.15 -0.04 7.32 7.11 1ct1G1 LYS 43 H 0.17 0.26 0.14 -0.55 8.42 8.44 1ct1G1 LYS 43 HA -0.64 0.09 0.35 -0.75 4.32 3.37 1ct1G1 LYS 43 HB2 -0.05 0.05 0.16 -0.04 1.87 1.99 1ct1G1 LYS 43 HB3 -0.03 0.00 0.08 -0.04 1.79 1.80 1ct1G1 LYS 43 HG2 -0.20 0.01 -0.05 -0.04 1.46 1.18 1ct1G1 LYS 43 HG3 -0.55 0.01 0.09 -0.04 1.46 0.97 1ct1G1 LYS 43 HD2 -0.01 0.02 0.04 -0.04 1.69 1.69 1ct1G1 LYS 43 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 1ct1G1 LYS 43 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1ct1G1 LYS 43 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.88 1ct1G1 ASN 44 H 0.06 0.04 -0.30 -0.55 8.53 7.78 1ct1G1 ASN 44 HA -0.04 0.15 0.52 -0.75 4.76 4.64 1ct1G1 ASN 44 HB2 0.01 0.04 0.14 -0.04 2.88 3.03 1ct1G1 ASN 44 HB3 0.02 0.02 0.08 -0.04 2.79 2.87 1ct1G1 ASN 44 HD21 0.06 -0.00 -0.03 -0.04 7.03 7.02 1ct1G1 ASN 44 HD22 0.04 0.05 -0.01 -0.04 7.74 7.78 1ct1G1 GLY 45 H 0.01 0.62 -0.29 -0.55 8.43 8.22 1ct1G1 GLY 45 HA2 -0.01 0.03 0.29 -0.51 4.01 3.80 1ct1G1 GLY 45 HA3 -0.02 0.18 0.78 -0.51 4.01 4.45 1ct1G1 ALA 46 H 0.04 0.04 -0.28 -0.55 8.40 7.64 1ct1G1 ALA 46 HA -0.16 0.03 0.40 -0.75 4.34 3.85 1ct1G1 ALA 46 HB3 0.01 -0.00 0.01 -0.04 1.41 1.39 1ct1G1 THR 47 H -0.40 0.12 0.25 -0.55 8.28 7.70 1ct1G1 THR 47 HA -0.08 0.30 1.13 -0.75 4.39 4.98 1ct1G1 THR 47 HB -0.20 -0.09 0.12 -0.04 4.32 4.12 1ct1G1 THR 47 HG23 -0.06 0.01 -0.07 -0.04 1.22 1.06 1ct1G1 PHE 48 H 0.12 0.69 0.40 -0.55 8.34 8.99 1ct1G1 PHE 48 HA 0.04 0.22 0.87 -0.75 4.62 4.99 1ct1G1 PHE 48 HB2 0.11 -0.06 -0.05 -0.04 3.15 3.11 1ct1G1 PHE 48 HB3 0.08 0.05 0.02 -0.04 3.06 3.17 1ct1G1 PHE 48 HD2 0.18 0.06 -0.20 -0.04 7.28 7.28 1ct1G1 PHE 48 HE2 -0.19 -0.02 -0.20 -0.04 7.38 6.94 1ct1G1 PHE 48 HZ -0.57 -0.02 -0.15 -0.04 7.32 6.54 1ct1G1 GLN 49 H 0.24 0.61 0.25 -0.55 8.47 9.02 1ct1G1 GLN 49 HA 0.08 0.23 1.08 -0.75 4.36 5.00 1ct1G1 GLN 49 HB2 0.05 0.12 0.02 -0.04 2.15 2.30 1ct1G1 GLN 49 HB3 0.05 -0.05 -0.20 -0.04 2.02 1.79 1ct1G1 GLN 49 HG2 0.13 0.17 -0.43 -0.04 2.40 2.22 1ct1G1 GLN 49 HG3 0.14 -0.17 -0.52 -0.04 2.39 1.79 1ct1G1 GLN 49 HE21 0.05 -0.06 -0.19 -0.04 6.97 6.73 1ct1G1 GLN 49 HE22 0.09 0.43 -0.27 -0.04 7.69 7.90 1ct1G1 VAL 50 H 0.06 0.63 0.33 -0.55 8.24 8.70 1ct1G1 VAL 50 HA 0.11 0.09 0.82 -0.75 4.13 4.39 1ct1G1 VAL 50 HB 0.04 -0.11 0.21 -0.04 2.12 2.22 1ct1G1 VAL 50 HG13 0.04 0.06 0.02 -0.04 0.97 1.05 1ct1G1 VAL 50 HG23 0.08 -0.01 -0.12 -0.04 0.95 0.86 1ct1G1 GLU 51 H 0.11 0.12 0.06 -0.55 8.60 8.34 1ct1G1 GLU 51 HA 0.06 0.09 0.63 -0.75 4.29 4.31 1ct1G1 GLU 51 HB2 0.10 -0.04 -0.01 -0.04 2.09 2.09 1ct1G1 GLU 51 HB3 0.12 0.17 -0.12 -0.04 1.99 2.11 1ct1G1 GLU 51 HG2 0.08 0.04 -0.04 -0.04 2.34 2.37 1ct1G1 GLU 51 HG3 0.14 -0.05 -0.03 -0.04 2.34 2.36 1ct1G1 VAL 52 H 0.04 0.08 0.10 -0.55 8.24 7.90 1ct1G1 VAL 52 HA 0.01 0.26 0.45 -0.75 4.13 4.10 1ct1G1 VAL 52 HB 0.03 -0.05 0.06 -0.04 2.12 2.11 1ct1G1 VAL 52 HG13 0.02 0.04 -0.02 -0.04 0.97 0.96 1ct1G1 VAL 52 HG23 0.01 0.08 -0.25 -0.04 0.95 0.75 1ct1G1 PRO 53 HA 0.03 -0.01 0.38 -0.51 4.44 4.33 1ct1G1 PRO 53 HB2 0.03 -0.02 -0.00 -0.04 2.28 2.25 1ct1G1 PRO 53 HB3 0.02 -0.03 0.05 -0.04 2.02 2.02 1ct1G1 PRO 53 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.06 1ct1G1 PRO 53 HG3 -0.05 0.06 0.10 -0.04 2.03 2.10 1ct1G1 PRO 53 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 1ct1G1 PRO 53 HD3 -0.01 0.27 0.29 -0.04 3.65 4.15 1ct1G1 GLY 54 H 0.73 0.20 0.20 -0.55 8.43 9.01 1ct1G1 GLY 54 HA2 0.04 0.18 0.69 -0.51 4.01 4.40 1ct1G1 GLY 54 HA3 -0.01 0.07 0.27 -0.51 4.01 3.83 1ct1G1 SER 55 H -0.05 0.21 0.16 -0.55 8.46 8.23 1ct1G1 SER 55 HA -0.03 0.14 0.43 -0.75 4.49 4.27 1ct1G1 SER 55 HB2 -0.05 0.04 0.09 -0.04 3.95 3.99 1ct1G1 SER 55 HB3 -0.03 0.02 0.14 -0.04 3.93 4.02 1ct1G1 GLN 56 H -0.31 0.01 -0.59 -0.55 8.47 7.03 1ct1G1 GLN 56 HA -0.18 0.17 0.66 -0.75 4.36 4.25 1ct1G1 GLN 56 HB2 -0.31 0.02 0.13 -0.04 2.15 1.96 1ct1G1 GLN 56 HB3 -0.27 -0.03 0.01 -0.04 2.02 1.70 1ct1G1 GLN 56 HG2 -1.28 0.03 -0.30 -0.04 2.40 0.80 1ct1G1 GLN 56 HG3 -0.52 0.02 -0.05 -0.04 2.39 1.80 1ct1G1 GLN 56 HE21 -0.08 0.09 -0.08 -0.04 6.97 6.86 1ct1G1 GLN 56 HE22 -0.23 0.00 -0.08 -0.04 7.69 7.34 1ct1G1 HIS 57 H -0.13 0.48 -0.25 -0.55 8.41 7.96 1ct1G1 HIS 57 HA -0.03 0.17 0.92 -0.75 4.63 4.94 1ct1G1 HIS 57 HB2 -0.02 0.01 -0.04 -0.04 3.26 3.18 1ct1G1 HIS 57 HB3 -0.01 -0.06 0.02 -0.04 3.20 3.10 1ct1G1 HIS 57 HD2 -0.09 0.07 -0.10 -0.04 6.97 6.80 1ct1G1 HIS 57 HE1 -0.07 0.22 -0.18 -0.04 7.75 7.68 1ct1G1 ILE 58 H 0.10 0.09 0.18 -0.55 8.25 8.07 1ct1G1 ILE 58 HA 0.04 0.31 0.91 -0.75 4.18 4.69 1ct1G1 ILE 58 HB 0.03 -0.08 0.15 -0.04 1.89 1.96 1ct1G1 ILE 58 HG12 0.06 0.07 0.10 -0.04 1.49 1.68 1ct1G1 ILE 58 HG13 0.05 -0.32 -0.04 -0.04 1.21 0.86 1ct1G1 ILE 58 HG23 0.03 0.05 -0.06 -0.04 0.93 0.91 1ct1G1 ILE 58 HD13 0.05 0.05 0.02 -0.04 0.88 0.95 1ct1G1 ASP 59 H 0.03 0.24 0.16 -0.55 8.40 8.28 1ct1G1 ASP 59 HA 0.02 0.08 0.32 -0.75 4.63 4.31 1ct1G1 ASP 59 HB2 0.02 0.01 0.16 -0.04 2.71 2.86 1ct1G1 ASP 59 HB3 0.02 0.05 0.07 -0.04 2.70 2.79 1ct1G1 SER 60 H 0.03 0.09 -0.25 -0.55 8.46 7.79 1ct1G1 SER 60 HA 0.02 0.10 0.43 -0.75 4.49 4.28 1ct1G1 SER 60 HB2 0.03 0.07 0.02 -0.04 3.95 4.04 1ct1G1 SER 60 HB3 0.03 0.05 0.09 -0.04 3.93 4.05 1ct1G1 GLN 61 H 0.05 0.20 -0.10 -0.55 8.47 8.08 1ct1G1 GLN 61 HA 0.03 0.10 0.50 -0.75 4.36 4.24 1ct1G1 GLN 61 HB2 0.08 -0.01 0.19 -0.04 2.15 2.37 1ct1G1 GLN 61 HB3 0.03 0.07 0.04 -0.04 2.02 2.12 1ct1G1 GLN 61 HG2 0.10 0.08 0.05 -0.04 2.40 2.60 1ct1G1 GLN 61 HG3 0.08 -0.09 0.06 -0.04 2.39 2.40 1ct1G1 GLN 61 HE21 0.14 0.13 0.08 -0.04 6.97 7.28 1ct1G1 GLN 61 HE22 0.19 0.02 0.04 -0.04 7.69 7.90 1ct1G1 LYS 62 H 0.02 0.37 -0.23 -0.55 8.42 8.03 1ct1G1 LYS 62 HA -0.05 0.06 0.42 -0.75 4.32 3.99 1ct1G1 LYS 62 HB2 0.01 0.10 0.14 -0.04 1.87 2.08 1ct1G1 LYS 62 HB3 -0.00 0.00 0.02 -0.04 1.79 1.78 1ct1G1 LYS 62 HG2 0.00 -0.01 -0.07 -0.04 1.46 1.33 1ct1G1 LYS 62 HG3 0.04 0.07 -0.32 -0.04 1.46 1.21 1ct1G1 LYS 62 HD2 0.02 -0.04 -0.09 -0.04 1.69 1.54 1ct1G1 LYS 62 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 1ct1G1 LYS 62 HE2 0.06 -0.01 -0.14 -0.04 2.99 2.86 1ct1G1 LYS 62 HE3 0.05 0.04 -0.24 -0.04 2.99 2.80 1ct1G1 LYS 63 H 0.01 0.45 -0.13 -0.55 8.42 8.20 1ct1G1 LYS 63 HA 0.00 0.02 0.35 -0.75 4.32 3.94 1ct1G1 LYS 63 HB2 0.01 0.12 0.23 -0.04 1.87 2.19 1ct1G1 LYS 63 HB3 0.01 0.00 0.02 -0.04 1.79 1.78 1ct1G1 LYS 63 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 1ct1G1 LYS 63 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 1ct1G1 LYS 63 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.58 1ct1G1 LYS 63 HD3 0.01 0.18 0.09 -0.04 1.68 1.91 1ct1G1 LYS 63 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1ct1G1 LYS 63 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1ct1G1 ALA 64 H 0.01 0.45 -0.08 -0.55 8.40 8.23 1ct1G1 ALA 64 HA 0.01 -0.04 0.34 -0.75 4.34 3.90 1ct1G1 ALA 64 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 1ct1G1 ILE 65 H -0.02 0.49 -0.46 -0.55 8.25 7.71 1ct1G1 ILE 65 HA -0.01 -0.00 0.45 -0.75 4.18 3.87 1ct1G1 ILE 65 HB -0.06 0.13 0.21 -0.04 1.89 2.12 1ct1G1 ILE 65 HG12 -0.08 -0.05 0.04 -0.04 1.49 1.36 1ct1G1 ILE 65 HG13 -0.10 0.18 0.04 -0.04 1.21 1.29 1ct1G1 ILE 65 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.71 1ct1G1 ILE 65 HD13 -0.47 -0.00 -0.09 -0.04 0.88 0.28 1ct1G1 GLU 66 H -0.01 0.55 -0.01 -0.55 8.60 8.59 1ct1G1 GLU 66 HA 0.01 0.03 0.48 -0.75 4.29 4.05 1ct1G1 GLU 66 HB2 0.00 0.12 0.22 -0.04 2.09 2.40 1ct1G1 GLU 66 HB3 0.01 -0.07 0.08 -0.04 1.99 1.97 1ct1G1 GLU 66 HG2 -0.00 0.23 0.11 -0.04 2.34 2.64 1ct1G1 GLU 66 HG3 0.00 -0.06 0.04 -0.04 2.34 2.28 1ct1G1 ARG 67 H 0.01 0.50 -0.13 -0.55 8.46 8.29 1ct1G1 ARG 67 HA 0.01 -0.01 0.29 -0.75 4.34 3.88 1ct1G1 ARG 67 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 1ct1G1 ARG 67 HB3 0.01 0.18 0.16 -0.04 1.80 2.10 1ct1G1 ARG 67 HG2 0.01 -0.00 -0.23 -0.04 1.67 1.40 1ct1G1 ARG 67 HG3 0.01 -0.05 0.01 -0.04 1.67 1.60 1ct1G1 ARG 67 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1ct1G1 ARG 67 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1ct1G1 MET 68 H 0.02 0.61 -0.12 -0.55 8.47 8.42 1ct1G1 MET 68 HA 0.02 -0.03 0.37 -0.75 4.52 4.12 1ct1G1 MET 68 HB2 0.02 0.07 0.10 -0.04 2.15 2.30 1ct1G1 MET 68 HB3 0.03 0.15 0.12 -0.04 2.03 2.29 1ct1G1 MET 68 HG2 0.04 0.06 -0.08 -0.04 2.63 2.60 1ct1G1 MET 68 HG3 0.05 -0.04 -0.16 -0.04 2.56 2.37 1ct1G1 MET 68 HE3 -0.01 -0.01 -0.15 -0.04 2.10 1.90 1ct1G1 LYS 69 H 0.03 0.46 -0.34 -0.55 8.42 8.02 1ct1G1 LYS 69 HA 0.10 -0.01 0.41 -0.75 4.32 4.06 1ct1G1 LYS 69 HB2 0.04 0.19 0.18 -0.04 1.87 2.24 1ct1G1 LYS 69 HB3 0.08 -0.05 -0.04 -0.04 1.79 1.74 1ct1G1 LYS 69 HG2 0.07 -0.09 -0.00 -0.04 1.46 1.40 1ct1G1 LYS 69 HG3 0.04 0.08 0.02 -0.04 1.46 1.56 1ct1G1 LYS 69 HD2 0.04 -0.03 -0.08 -0.04 1.69 1.58 1ct1G1 LYS 69 HD3 0.02 -0.06 -0.10 -0.04 1.68 1.49 1ct1G1 LYS 69 HE2 0.01 0.09 -0.12 -0.04 2.99 2.94 1ct1G1 LYS 69 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1ct1G1 ASP 70 H 0.03 0.48 -0.11 -0.55 8.40 8.26 1ct1G1 ASP 70 HA 0.01 0.01 0.39 -0.75 4.63 4.27 1ct1G1 ASP 70 HB2 0.01 0.16 0.19 -0.04 2.71 3.03 1ct1G1 ASP 70 HB3 -0.00 -0.06 0.04 -0.04 2.70 2.64 1ct1G1 THR 71 H 0.01 0.59 -0.21 -0.55 8.28 8.13 1ct1G1 THR 71 HA -0.00 -0.03 0.24 -0.75 4.39 3.84 1ct1G1 THR 71 HB 0.02 0.17 0.17 -0.04 4.32 4.63 1ct1G1 THR 71 HG23 0.01 -0.03 -0.16 -0.04 1.22 1.00 1ct1G1 LEU 72 H 0.04 0.65 -0.05 -0.55 8.37 8.47 1ct1G1 LEU 72 HA 0.04 -0.04 0.39 -0.75 4.35 3.99 1ct1G1 LEU 72 HB2 0.19 0.10 0.09 -0.04 1.64 1.97 1ct1G1 LEU 72 HB3 0.17 -0.06 -0.01 -0.04 1.64 1.70 1ct1G1 LEU 72 HG 0.07 0.31 0.07 -0.04 1.64 2.05 1ct1G1 LEU 72 HD13 0.12 -0.02 -0.14 -0.04 0.93 0.85 1ct1G1 LEU 72 HD23 0.07 -0.03 -0.08 -0.04 0.89 0.81 1ct1G1 ARG 73 H -0.06 0.58 -0.29 -0.55 8.46 8.14 1ct1G1 ARG 73 HA -0.77 -0.02 0.35 -0.75 4.34 3.14 1ct1G1 ARG 73 HB2 -0.23 0.02 0.09 -0.04 1.90 1.74 1ct1G1 ARG 73 HB3 -0.11 0.16 0.19 -0.04 1.80 2.00 1ct1G1 ARG 73 HG2 -0.16 -0.01 -0.20 -0.04 1.67 1.26 1ct1G1 ARG 73 HG3 -0.40 -0.04 0.01 -0.04 1.67 1.19 1ct1G1 ARG 73 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.07 1ct1G1 ARG 73 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.11 1ct1G1 ILE 74 H -0.06 0.56 -0.01 -0.55 8.25 8.20 1ct1G1 ILE 74 HA -0.06 0.04 0.36 -0.75 4.18 3.76 1ct1G1 ILE 74 HB -0.03 -0.01 -0.21 -0.04 1.89 1.60 1ct1G1 ILE 74 HG12 -0.02 -0.06 -0.04 -0.04 1.49 1.32 1ct1G1 ILE 74 HG13 -0.04 0.33 0.14 -0.04 1.21 1.61 1ct1G1 ILE 74 HG23 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1ct1G1 ILE 74 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.78 1ct1G1 ALA 75 H -0.02 0.66 -0.11 -0.55 8.40 8.38 1ct1G1 ALA 75 HA -0.02 -0.03 0.40 -0.75 4.34 3.93 1ct1G1 ALA 75 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1ct1G1 TYR 76 H 0.03 0.63 -0.17 -0.55 8.29 8.23 1ct1G1 TYR 76 HA -0.07 -0.02 0.30 -0.75 4.56 4.01 1ct1G1 TYR 76 HB2 -0.11 -0.04 0.05 -0.04 3.06 2.92 1ct1G1 TYR 76 HB3 -0.26 0.16 0.17 -0.04 2.98 3.01 1ct1G1 TYR 76 HD2 -0.12 -0.01 -0.18 -0.04 7.15 6.80 1ct1G1 TYR 76 HE2 -0.11 0.08 -0.22 -0.04 6.85 6.56 1ct1G1 LEU 77 H -0.03 0.53 0.00 -0.55 8.37 8.33 1ct1G1 LEU 77 HA -0.25 0.00 0.39 -0.75 4.35 3.74 1ct1G1 LEU 77 HB2 -0.06 0.08 0.17 -0.04 1.64 1.79 1ct1G1 LEU 77 HB3 -0.07 -0.03 -0.03 -0.04 1.64 1.47 1ct1G1 LEU 77 HG -0.02 -0.05 0.03 -0.04 1.64 1.55 1ct1G1 LEU 77 HD13 0.09 -0.01 0.02 -0.04 0.93 0.99 1ct1G1 LEU 77 HD23 -0.05 0.04 -0.04 -0.04 0.89 0.80 1ct1G1 THR 78 H -0.11 0.44 -0.50 -0.55 8.28 7.56 1ct1G1 THR 78 HA -0.09 0.14 0.90 -0.75 4.39 4.59 1ct1G1 THR 78 HB -0.05 -0.09 0.08 -0.04 4.32 4.23 1ct1G1 THR 78 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.07 1ct1G1 GLU 79 H -0.19 0.46 -0.05 -0.55 8.60 8.27 1ct1G1 GLU 79 HA -0.12 0.00 0.37 -0.75 4.29 3.79 1ct1G1 GLU 79 HB2 -0.07 0.14 -0.10 -0.04 2.09 2.02 1ct1G1 GLU 79 HB3 -0.06 -0.11 0.17 -0.04 1.99 1.96 1ct1G1 GLU 79 HG2 -0.20 0.01 0.03 -0.04 2.34 2.14 1ct1G1 GLU 79 HG3 -0.21 0.10 -0.23 -0.04 2.34 1.95 1ct1G1 ALA 80 H -0.04 0.40 -0.04 -0.55 8.40 8.17 1ct1G1 ALA 80 HA -0.01 0.09 0.42 -0.75 4.34 4.09 1ct1G1 ALA 80 HB3 -0.00 -0.03 -0.02 -0.04 1.41 1.32 1ct1G1 LYS 81 H 0.02 0.10 0.04 -0.55 8.42 8.02 1ct1G1 LYS 81 HA 0.07 0.15 0.40 -0.75 4.32 4.20 1ct1G1 LYS 81 HB2 0.02 -0.02 0.09 -0.04 1.87 1.92 1ct1G1 LYS 81 HB3 0.03 -0.00 -0.10 -0.04 1.79 1.68 1ct1G1 LYS 81 HG2 0.03 0.04 -0.10 -0.04 1.46 1.40 1ct1G1 LYS 81 HG3 0.05 -0.03 -0.36 -0.04 1.46 1.09 1ct1G1 LYS 81 HD2 0.04 -0.01 -0.08 -0.04 1.69 1.59 1ct1G1 LYS 81 HD3 0.05 0.02 -0.32 -0.04 1.68 1.39 1ct1G1 LYS 81 HE2 0.02 -0.13 0.01 -0.04 2.99 2.84 1ct1G1 LYS 81 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 1ct1G1 VAL 82 H 0.15 0.59 0.23 -0.55 8.24 8.67 1ct1G1 VAL 82 HA 0.05 0.10 0.94 -0.75 4.13 4.46 1ct1G1 VAL 82 HB 0.08 -0.00 0.04 -0.04 2.12 2.20 1ct1G1 VAL 82 HG13 0.32 0.06 0.01 -0.04 0.97 1.32 1ct1G1 VAL 82 HG23 -0.00 -0.03 -0.28 -0.04 0.95 0.59 1ct1G1 GLU 83 H 0.00 0.52 0.40 -0.55 8.60 8.98 1ct1G1 GLU 83 HA -0.01 0.06 0.77 -0.75 4.29 4.35 1ct1G1 GLU 83 HB2 -0.01 0.03 0.04 -0.04 2.09 2.11 1ct1G1 GLU 83 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.96 1ct1G1 GLU 83 HG2 -0.02 -0.02 -0.23 -0.04 2.34 2.02 1ct1G1 GLU 83 HG3 -0.01 0.05 0.01 -0.04 2.34 2.34 1ct1G1 LYS 84 H -0.04 0.24 0.29 -0.55 8.42 8.35 1ct1G1 LYS 84 HA -0.08 0.35 1.06 -0.75 4.32 4.89 1ct1G1 LYS 84 HB2 -0.05 -0.11 -0.06 -0.04 1.87 1.61 1ct1G1 LYS 84 HB3 -0.05 0.06 -0.01 -0.04 1.79 1.74 1ct1G1 LYS 84 HG2 -0.04 0.07 -0.09 -0.04 1.46 1.35 1ct1G1 LYS 84 HG3 -0.03 -0.09 -0.34 -0.04 1.46 0.95 1ct1G1 LYS 84 HD2 -0.03 -0.09 -0.09 -0.04 1.69 1.43 1ct1G1 LYS 84 HD3 -0.04 0.01 -0.12 -0.04 1.68 1.50 1ct1G1 LYS 84 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.86 1ct1G1 LYS 84 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.82 1ct1G1 LEU 85 H -0.09 0.50 0.33 -0.55 8.37 8.56 1ct1G1 LEU 85 HA -0.13 0.20 1.00 -0.75 4.35 4.67 1ct1G1 LEU 85 HB2 -0.33 -0.02 0.06 -0.04 1.64 1.31 1ct1G1 LEU 85 HB3 -0.30 0.08 -0.05 -0.04 1.64 1.32 1ct1G1 LEU 85 HG -0.26 -0.07 -0.31 -0.04 1.64 0.96 1ct1G1 LEU 85 HD13 -0.86 0.01 -0.16 -0.04 0.93 -0.12 1ct1G1 LEU 85 HD23 -0.11 0.01 0.02 -0.04 0.89 0.77 1ct1G1 CYS 86 H -0.14 0.56 0.26 -0.55 8.50 8.63 1ct1G1 CYS 86 HA -0.11 0.23 0.88 -0.75 4.58 4.82 1ct1G1 CYS 86 HB2 -0.12 -0.02 -0.01 -0.04 2.97 2.78 1ct1G1 CYS 86 HB3 -0.20 -0.12 0.18 -0.04 2.97 2.79 1ct1G1 VAL 87 H -0.11 0.56 0.30 -0.55 8.24 8.45 1ct1G1 VAL 87 HA -0.26 0.17 1.15 -0.75 4.13 4.43 1ct1G1 VAL 87 HB 0.16 0.09 -0.19 -0.04 2.12 2.14 1ct1G1 VAL 87 HG13 -0.01 -0.03 -0.42 -0.04 0.97 0.46 1ct1G1 VAL 87 HG23 0.13 0.03 -0.26 -0.04 0.95 0.80 1ct1G1 TRP 88 H 0.22 0.73 0.31 -0.55 7.97 8.68 1ct1G1 TRP 88 HA 0.02 0.27 0.77 -0.75 4.62 4.92 1ct1G1 TRP 88 HB2 0.05 -0.04 0.25 -0.04 3.23 3.45 1ct1G1 TRP 88 HB3 0.04 -0.08 0.09 -0.04 3.23 3.23 1ct1G1 TRP 88 HD1 0.04 0.15 -0.03 -0.04 7.22 7.34 1ct1G1 TRP 88 HE1 -0.04 0.00 -0.04 -0.04 10.20 10.08 1ct1G1 TRP 88 HE3 0.04 -0.04 -0.21 -0.04 7.59 7.34 1ct1G1 TRP 88 HZ2 -0.22 -0.01 -0.03 -0.04 7.44 7.15 1ct1G1 TRP 88 HZ3 0.01 0.15 -0.10 -0.04 7.13 7.15 1ct1G1 TRP 88 HH2 -0.05 -0.00 0.01 -0.04 7.19 7.11 1ct1G1 ASN 89 H 0.10 0.83 0.34 -0.55 8.53 9.26 1ct1G1 ASN 89 HA -0.16 0.18 0.92 -0.75 4.76 4.95 1ct1G1 ASN 89 HB2 -0.15 -0.01 0.16 -0.04 2.88 2.83 1ct1G1 ASN 89 HB3 -0.23 -0.02 -0.05 -0.04 2.79 2.45 1ct1G1 ASN 89 HD21 0.01 -0.02 -0.11 -0.04 7.03 6.87 1ct1G1 ASN 89 HD22 -0.04 -0.04 -0.11 -0.04 7.74 7.51 1ct1G1 ASN 90 H 0.18 0.09 -0.31 -0.55 8.53 7.94 1ct1G1 ASN 90 HA 0.08 0.18 0.67 -0.75 4.76 4.94 1ct1G1 ASN 90 HB2 0.05 0.00 0.15 -0.04 2.88 3.04 1ct1G1 ASN 90 HB3 0.09 -0.02 0.05 -0.04 2.79 2.86 1ct1G1 ASN 90 HD21 -0.05 0.00 -0.03 -0.04 7.03 6.91 1ct1G1 ASN 90 HD22 0.02 -0.01 0.00 -0.04 7.74 7.71 1ct1G1 LYS 91 H 0.19 0.20 -0.40 -0.55 8.42 7.85 1ct1G1 LYS 91 HA 0.08 0.17 0.77 -0.75 4.32 4.59 1ct1G1 LYS 91 HB2 0.16 -0.09 -0.03 -0.04 1.87 1.87 1ct1G1 LYS 91 HB3 0.11 0.13 -0.07 -0.04 1.79 1.92 1ct1G1 LYS 91 HG2 0.03 0.01 0.02 -0.04 1.46 1.47 1ct1G1 LYS 91 HG3 0.03 0.17 -0.28 -0.04 1.46 1.35 1ct1G1 LYS 91 HD2 -0.03 -0.06 -0.09 -0.04 1.69 1.46 1ct1G1 LYS 91 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 1ct1G1 LYS 91 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.87 1ct1G1 LYS 91 HE3 -0.07 0.02 -0.07 -0.04 2.99 2.83 1ct1G1 THR 92 H 0.06 0.20 0.03 -0.55 8.28 8.01 1ct1G1 THR 92 HA 0.02 0.02 0.67 -0.75 4.39 4.35 1ct1G1 THR 92 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 1ct1G1 THR 92 HG23 -0.05 -0.00 -0.10 -0.04 1.22 1.03 1ct1G1 PRO 93 HA -0.13 0.06 0.32 -0.51 4.44 4.18 1ct1G1 PRO 93 HB2 -0.10 0.13 -0.21 -0.04 2.28 2.07 1ct1G1 PRO 93 HB3 -0.13 0.01 -0.02 -0.04 2.02 1.84 1ct1G1 PRO 93 HG2 0.02 0.00 -0.19 -0.04 2.03 1.82 1ct1G1 PRO 93 HG3 -0.03 0.03 -0.11 -0.04 2.03 1.88 1ct1G1 PRO 93 HD2 0.00 0.11 0.36 -0.04 3.68 4.11 1ct1G1 PRO 93 HD3 -0.03 0.07 0.03 -0.04 3.65 3.68 1ct1G1 HIS 94 H -0.24 0.14 0.16 -0.55 8.41 7.92 1ct1G1 HIS 94 HA 0.15 0.20 0.46 -0.75 4.63 4.68 1ct1G1 HIS 94 HB2 0.21 -0.03 0.12 -0.04 3.26 3.53 1ct1G1 HIS 94 HB3 0.26 -0.01 -0.08 -0.04 3.20 3.32 1ct1G1 HIS 94 HD2 0.14 -0.04 -0.04 -0.04 6.97 6.98 1ct1G1 HIS 94 HE1 0.07 0.03 0.04 -0.04 7.75 7.84 1ct1G1 ALA 95 H 0.35 0.28 0.28 -0.55 8.40 8.77 1ct1G1 ALA 95 HA 0.27 0.24 0.76 -0.75 4.34 4.86 1ct1G1 ALA 95 HB3 0.41 -0.01 0.08 -0.04 1.41 1.86 1ct1G1 ILE 96 H 0.21 0.58 0.36 -0.55 8.25 8.86 1ct1G1 ILE 96 HA -0.02 0.05 0.58 -0.75 4.18 4.04 1ct1G1 ILE 96 HB 0.09 0.01 0.13 -0.04 1.89 2.08 1ct1G1 ILE 96 HG12 -0.08 -0.03 -0.06 -0.04 1.49 1.28 1ct1G1 ILE 96 HG13 0.15 0.06 0.01 -0.04 1.21 1.40 1ct1G1 ILE 96 HG23 -0.04 0.00 -0.25 -0.04 0.93 0.60 1ct1G1 ILE 96 HD13 0.08 -0.02 -0.17 -0.04 0.88 0.73 1ct1G1 ALA 97 H -0.31 0.82 0.55 -0.55 8.40 8.92 1ct1G1 ALA 97 HA -0.41 0.17 0.94 -0.75 4.34 4.28 1ct1G1 ALA 97 HB3 -1.31 -0.02 -0.06 -0.04 1.41 -0.02 1ct1G1 ALA 98 H -0.22 0.39 0.42 -0.55 8.40 8.45 1ct1G1 ALA 98 HA -0.09 0.18 0.70 -0.75 4.34 4.38 1ct1G1 ALA 98 HB3 -0.11 0.01 -0.05 -0.04 1.41 1.21 1ct1G1 ILE 99 H -0.05 0.31 0.21 -0.55 8.25 8.16 1ct1G1 ILE 99 HA -0.07 0.20 0.90 -0.75 4.18 4.46 1ct1G1 ILE 99 HB -0.03 0.04 -0.14 -0.04 1.89 1.72 1ct1G1 ILE 99 HG12 -0.00 -0.03 -0.24 -0.04 1.49 1.17 1ct1G1 ILE 99 HG13 -0.03 0.09 0.13 -0.04 1.21 1.36 1ct1G1 ILE 99 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.80 1ct1G1 ILE 99 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.76 1ct1G1 SER 100 H -0.04 0.63 0.37 -0.55 8.46 8.88 1ct1G1 SER 100 HA -0.02 0.22 1.00 -0.75 4.49 4.95 1ct1G1 SER 100 HB2 -0.02 0.07 0.06 -0.04 3.95 4.03 1ct1G1 SER 100 HB3 -0.03 -0.04 -0.04 -0.04 3.93 3.78 1ct1G1 MET 101 H -0.01 0.31 0.22 -0.55 8.47 8.44 1ct1G1 MET 101 HA 0.01 0.12 1.08 -0.75 4.52 4.97 1ct1G1 MET 101 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 1ct1G1 MET 101 HB3 0.01 0.09 -0.04 -0.04 2.03 2.04 1ct1G1 MET 101 HG2 0.03 0.07 -0.19 -0.04 2.63 2.50 1ct1G1 MET 101 HG3 0.01 -0.12 -0.38 -0.04 2.56 2.02 1ct1G1 MET 101 HE3 0.02 0.01 -0.17 -0.04 2.10 1.92 1ct1G1 ALA 102 H 0.01 0.48 0.16 -0.55 8.40 8.50 1ct1G1 ALA 102 HA 0.00 0.09 0.66 -0.75 4.34 4.33 1ct1G1 ALA 102 HB3 -0.00 0.02 -0.03 -0.04 1.41 1.35 1ct1G1 ASN 103 H 0.00 0.16 0.04 -0.55 8.53 8.19 1ct1G1 ASN 103 HA 0.01 0.10 0.25 -0.75 4.76 4.37 1ct1G1 ASN 103 HB2 0.00 0.06 0.08 -0.04 2.88 2.97 1ct1G1 ASN 103 HB3 0.00 0.04 0.08 -0.04 2.79 2.87 1ct1G1 ASN 103 HD21 -0.00 0.03 0.05 -0.04 7.03 7.06 1ct1G1 ASN 103 HD22 -0.00 0.02 0.05 -0.04 7.74 7.76