============================================================================= 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. TRP 13 1.040 80.960 78.705 57.029 -99.200 -91.000 TRP6 13 1.020 79.351 80.429 56.801 -99.200 -91.000 TRP 27 1.040 66.199 78.474 58.442 -99.200 -91.000 TRP6 27 1.020 66.476 76.359 57.418 -99.200 -91.000 TYR 29 0.840 75.985 81.874 61.769 -99.200 -91.000 PHE 33 1.000 78.011 72.355 56.514 -99.200 -91.000 HIS 53 0.900 81.903 63.086 65.588 -99.200 -91.000 TRP 61 1.040 68.835 73.500 69.821 -99.200 -91.000 TRP6 61 1.020 67.188 73.329 68.115 -99.200 -91.000 PHE 80 1.000 75.292 66.896 51.125 -99.200 -91.000 HIS 81 0.900 70.740 65.076 46.027 -99.200 -91.000 PHE 87 1.000 75.461 50.110 51.552 -99.200 -91.000 PHE 89 1.000 75.319 60.628 55.661 -99.200 -91.000 TYR 101 0.840 76.338 49.408 65.680 -99.200 -91.000 TYR 119 0.840 58.655 56.121 53.176 -99.200 -91.000 TRP 121 1.040 66.984 61.753 52.016 -99.200 -91.000 TRP6 121 1.020 68.728 61.397 53.563 -99.200 -91.000 TYR 134 0.840 62.735 52.969 55.109 -99.200 -91.000 HIS 135 0.900 63.660 48.139 50.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jplC1 GLY 204 HA2 -0.00 -0.07 0.17 -0.51 4.01 3.60 1jplC1 GLY 204 HA3 0.00 -0.02 0.15 -0.51 4.01 3.64 1jplC1 SER 205 H -0.00 0.11 0.04 -0.55 8.46 8.07 1jplC1 SER 205 HA 0.00 0.12 0.36 -0.75 4.49 4.22 1jplC1 SER 205 HB2 -0.00 0.05 0.11 -0.04 3.95 4.07 1jplC1 SER 205 HB3 0.00 -0.13 0.13 -0.04 3.93 3.89 1jplC1 ALA 2 HA 0.01 -0.04 0.27 -0.75 4.34 3.82 1jplC1 ALA 2 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1jplC1 GLU 3 H 0.01 0.23 -3.27 -0.55 8.60 5.02 1jplC1 GLU 3 HA 0.01 0.21 0.68 -0.75 4.29 4.44 1jplC1 GLU 3 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 1jplC1 GLU 3 HB3 0.01 -0.29 0.24 -0.04 1.99 1.90 1jplC1 GLU 3 HG2 0.01 0.30 -0.10 -0.04 2.34 2.50 1jplC1 GLU 3 HG3 0.00 -0.06 -0.04 -0.04 2.34 2.20 1jplC1 ALA 4 H 0.01 0.15 0.17 -0.55 8.40 8.18 1jplC1 ALA 4 HA 0.02 0.13 0.46 -0.75 4.34 4.20 1jplC1 ALA 4 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1jplC1 GLU 5 H 0.02 0.08 -0.02 -0.55 8.60 8.13 1jplC1 GLU 5 HA 0.03 0.06 0.38 -0.75 4.29 4.01 1jplC1 GLU 5 HB2 0.01 0.07 0.15 -0.04 2.09 2.28 1jplC1 GLU 5 HB3 0.01 0.03 -0.06 -0.04 1.99 1.93 1jplC1 GLU 5 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.29 1jplC1 GLU 5 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 1jplC1 GLY 6 H 0.03 0.49 -0.14 -0.55 8.43 8.27 1jplC1 GLY 6 HA2 0.05 -0.02 0.27 -0.51 4.01 3.80 1jplC1 GLY 6 HA3 0.03 0.16 0.12 -0.51 4.01 3.81 1jplC1 GLU 7 H 0.04 0.44 -0.25 -0.55 8.60 8.28 1jplC1 GLU 7 HA 0.04 0.03 0.37 -0.75 4.29 3.98 1jplC1 GLU 7 HB2 0.03 0.04 0.19 -0.04 2.09 2.31 1jplC1 GLU 7 HB3 0.03 -0.05 -0.05 -0.04 1.99 1.87 1jplC1 GLU 7 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 1jplC1 GLU 7 HG3 0.02 0.07 -0.03 -0.04 2.34 2.36 1jplC1 SER 8 H 0.07 0.73 -0.08 -0.55 8.46 8.64 1jplC1 SER 8 HA 0.11 -0.01 0.43 -0.75 4.49 4.27 1jplC1 SER 8 HB2 0.11 -0.00 0.11 -0.04 3.95 4.12 1jplC1 SER 8 HB3 0.13 0.10 0.18 -0.04 3.93 4.30 1jplC1 LEU 9 H 0.14 0.66 -0.01 -0.55 8.37 8.61 1jplC1 LEU 9 HA 0.33 -0.01 0.40 -0.75 4.35 4.31 1jplC1 LEU 9 HB2 0.13 0.09 0.07 -0.04 1.64 1.88 1jplC1 LEU 9 HB3 0.23 -0.01 -0.05 -0.04 1.64 1.77 1jplC1 LEU 9 HG 0.02 0.06 0.01 -0.04 1.64 1.70 1jplC1 LEU 9 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.71 1jplC1 LEU 9 HD23 -0.28 -0.01 -0.04 -0.04 0.89 0.52 1jplC1 GLU 10 H 0.15 0.57 -0.28 -0.55 8.60 8.50 1jplC1 GLU 10 HA 0.12 0.02 0.43 -0.75 4.29 4.11 1jplC1 GLU 10 HB2 0.08 0.01 0.05 -0.04 2.09 2.19 1jplC1 GLU 10 HB3 0.06 0.14 0.10 -0.04 1.99 2.25 1jplC1 GLU 10 HG2 0.03 0.00 -0.05 -0.04 2.34 2.28 1jplC1 GLU 10 HG3 0.02 -0.03 -0.17 -0.04 2.34 2.12 1jplC1 SER 11 H 0.10 0.47 -0.18 -0.55 8.46 8.30 1jplC1 SER 11 HA -0.05 0.02 0.43 -0.75 4.49 4.13 1jplC1 SER 11 HB2 -0.07 0.10 0.19 -0.04 3.95 4.12 1jplC1 SER 11 HB3 -0.16 -0.08 0.04 -0.04 3.93 3.69 1jplC1 TRP 12 H 0.30 0.56 -0.06 -0.55 7.97 8.22 1jplC1 TRP 12 HA -0.05 -0.02 0.41 -0.75 4.62 4.20 1jplC1 TRP 12 HB2 0.29 0.17 0.16 -0.04 3.23 3.81 1jplC1 TRP 12 HB3 0.24 -0.03 -0.04 -0.04 3.23 3.37 1jplC1 TRP 12 HD1 0.07 0.17 -0.12 -0.04 7.22 7.31 1jplC1 TRP 12 HE1 0.04 -0.03 -0.05 -0.04 10.20 10.13 1jplC1 TRP 12 HE3 0.21 0.04 0.05 -0.04 7.59 7.86 1jplC1 TRP 12 HZ2 0.06 -0.00 -0.03 -0.04 7.44 7.43 1jplC1 TRP 12 HZ3 0.26 0.02 0.02 -0.04 7.13 7.38 1jplC1 TRP 12 HH2 0.10 0.01 -0.02 -0.04 7.19 7.24 1jplC1 LEU 13 H 0.18 0.57 -0.19 -0.55 8.37 8.39 1jplC1 LEU 13 HA -0.39 -0.01 0.30 -0.75 4.35 3.50 1jplC1 LEU 13 HB2 -0.20 0.13 0.10 -0.04 1.64 1.63 1jplC1 LEU 13 HB3 -0.08 0.08 0.02 -0.04 1.64 1.62 1jplC1 LEU 13 HG -0.24 0.00 -0.08 -0.04 1.64 1.28 1jplC1 LEU 13 HD13 -1.14 -0.01 -0.04 -0.04 0.93 -0.31 1jplC1 LEU 13 HD23 -0.07 -0.00 -0.18 -0.04 0.89 0.60 1jplC1 ASN 14 H -0.06 0.54 -0.38 -0.55 8.53 8.09 1jplC1 ASN 14 HA -0.10 0.03 0.38 -0.75 4.76 4.31 1jplC1 ASN 14 HB2 -0.10 0.20 0.26 -0.04 2.88 3.20 1jplC1 ASN 14 HB3 -0.11 -0.09 -0.01 -0.04 2.79 2.54 1jplC1 ASN 14 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.92 1jplC1 ASN 14 HD22 -0.06 -0.04 -0.00 -0.04 7.74 7.60 1jplC1 LYS 15 H -0.22 0.50 -0.07 -0.55 8.42 8.07 1jplC1 LYS 15 HA -0.31 -0.00 0.49 -0.75 4.32 3.75 1jplC1 LYS 15 HB2 -0.66 0.13 0.19 -0.04 1.87 1.49 1jplC1 LYS 15 HB3 -1.70 -0.10 0.06 -0.04 1.79 0.00 1jplC1 LYS 15 HG2 -0.50 -0.05 0.04 -0.04 1.46 0.90 1jplC1 LYS 15 HG3 -0.39 0.09 0.06 -0.04 1.46 1.18 1jplC1 LYS 15 HD2 -0.68 0.02 -0.05 -0.04 1.69 0.93 1jplC1 LYS 15 HD3 -0.93 -0.05 -0.00 -0.04 1.68 0.65 1jplC1 LYS 15 HE2 -0.27 -0.02 -0.01 -0.04 2.99 2.65 1jplC1 LYS 15 HE3 -0.29 0.02 -0.02 -0.04 2.99 2.66 1jplC1 ALA 16 H -0.13 0.65 -0.17 -0.55 8.40 8.20 1jplC1 ALA 16 HA -0.01 -0.05 0.47 -0.75 4.34 4.00 1jplC1 ALA 16 HB3 -0.09 -0.01 -0.09 -0.04 1.41 1.18 1jplC1 THR 17 H -0.18 0.33 -0.51 -0.55 8.28 7.37 1jplC1 THR 17 HA -0.35 0.13 0.81 -0.75 4.39 4.22 1jplC1 THR 17 HB -0.26 0.05 0.22 -0.04 4.32 4.29 1jplC1 THR 17 HG23 -0.24 -0.03 -0.33 -0.04 1.22 0.58 1jplC1 ASN 18 H -0.16 0.18 -0.15 -0.55 8.53 7.86 1jplC1 ASN 18 HA -0.09 0.08 0.51 -0.75 4.76 4.51 1jplC1 ASN 18 HB2 -0.11 0.18 0.24 -0.04 2.88 3.15 1jplC1 ASN 18 HB3 -0.04 -0.06 0.18 -0.04 2.79 2.82 1jplC1 ASN 18 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.93 1jplC1 ASN 18 HD22 -0.06 0.03 0.02 -0.04 7.74 7.69 1jplC1 PRO 19 HA 0.14 0.11 0.31 -0.51 4.44 4.50 1jplC1 PRO 19 HB2 0.08 0.00 0.01 -0.04 2.28 2.33 1jplC1 PRO 19 HB3 0.15 -0.07 0.09 -0.04 2.02 2.15 1jplC1 PRO 19 HG2 0.01 -0.00 0.10 -0.04 2.03 2.09 1jplC1 PRO 19 HG3 -0.04 0.06 0.11 -0.04 2.03 2.12 1jplC1 PRO 19 HD2 -0.01 0.02 0.22 -0.04 3.68 3.87 1jplC1 PRO 19 HD3 -0.07 0.28 0.33 -0.04 3.65 4.15 1jplC1 SER 20 H 0.07 0.02 -0.53 -0.55 8.46 7.47 1jplC1 SER 20 HA 0.11 0.16 0.61 -0.75 4.49 4.62 1jplC1 SER 20 HB2 0.05 -0.01 0.08 -0.04 3.95 4.03 1jplC1 SER 20 HB3 0.05 -0.03 0.01 -0.04 3.93 3.92 1jplC1 ASN 21 H 0.19 0.50 -0.30 -0.55 8.53 8.38 1jplC1 ASN 21 HA 0.15 -0.08 0.41 -0.75 4.76 4.48 1jplC1 ASN 21 HB2 0.26 0.14 -0.02 -0.04 2.88 3.23 1jplC1 ASN 21 HB3 0.26 0.16 -0.06 -0.04 2.79 3.11 1jplC1 ASN 21 HD21 -0.01 0.14 0.07 -0.04 7.03 7.19 1jplC1 ASN 21 HD22 -0.10 0.01 -0.07 -0.04 7.74 7.54 1jplC1 ARG 22 H 0.13 0.02 0.19 -0.55 8.46 8.26 1jplC1 ARG 22 HA 0.00 0.14 0.56 -0.75 4.34 4.29 1jplC1 ARG 22 HB2 0.06 -0.06 0.11 -0.04 1.90 1.96 1jplC1 ARG 22 HB3 0.01 -0.01 0.07 -0.04 1.80 1.82 1jplC1 ARG 22 HG2 0.02 0.01 0.04 -0.04 1.67 1.70 1jplC1 ARG 22 HG3 0.06 0.07 0.08 -0.04 1.67 1.84 1jplC1 ARG 22 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 1jplC1 ARG 22 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 1jplC1 GLN 23 H 0.17 0.07 0.06 -0.55 8.47 8.23 1jplC1 GLN 23 HA 0.27 0.20 0.62 -0.75 4.36 4.69 1jplC1 GLN 23 HB2 0.16 -0.06 0.14 -0.04 2.15 2.35 1jplC1 GLN 23 HB3 0.09 0.06 -0.11 -0.04 2.02 2.01 1jplC1 GLN 23 HG2 0.10 -0.11 -0.05 -0.04 2.40 2.30 1jplC1 GLN 23 HG3 0.13 0.16 -0.18 -0.04 2.39 2.45 1jplC1 GLN 23 HE21 0.12 -0.03 0.01 -0.04 6.97 7.03 1jplC1 GLN 23 HE22 0.14 0.07 0.01 -0.04 7.69 7.87 1jplC1 GLU 24 H 0.23 0.11 0.10 -0.55 8.60 8.50 1jplC1 GLU 24 HA -0.13 0.14 0.41 -0.75 4.29 3.96 1jplC1 GLU 24 HB2 0.05 -0.03 0.10 -0.04 2.09 2.17 1jplC1 GLU 24 HB3 -0.85 -0.02 -0.05 -0.04 1.99 1.02 1jplC1 GLU 24 HG2 -0.15 0.04 0.01 -0.04 2.34 2.20 1jplC1 GLU 24 HG3 -0.17 0.08 0.02 -0.04 2.34 2.23 1jplC1 ASP 25 H -0.26 0.29 0.13 -0.55 8.40 8.01 1jplC1 ASP 25 HA -0.01 0.16 0.89 -0.75 4.63 4.91 1jplC1 ASP 25 HB2 0.05 0.15 0.07 -0.04 2.71 2.94 1jplC1 ASP 25 HB3 0.08 0.07 0.28 -0.04 2.70 3.08 1jplC1 TRP 26 H 0.04 0.32 -0.02 -0.55 7.97 7.76 1jplC1 TRP 26 HA 0.05 0.05 0.35 -0.75 4.62 4.32 1jplC1 TRP 26 HB2 0.02 0.03 0.05 -0.04 3.23 3.28 1jplC1 TRP 26 HB3 0.02 0.05 0.05 -0.04 3.23 3.30 1jplC1 TRP 26 HD1 0.04 0.04 -0.01 -0.04 7.22 7.25 1jplC1 TRP 26 HE1 0.06 0.02 -0.03 -0.04 10.20 10.21 1jplC1 TRP 26 HE3 0.03 -0.07 -0.02 -0.04 7.59 7.48 1jplC1 TRP 26 HZ2 0.05 0.02 -0.03 -0.04 7.44 7.43 1jplC1 TRP 26 HZ3 0.02 0.07 -0.06 -0.04 7.13 7.12 1jplC1 TRP 26 HH2 0.04 0.10 -0.04 -0.04 7.19 7.24 1jplC1 GLU 27 H 0.06 0.08 -0.39 -0.55 8.60 7.80 1jplC1 GLU 27 HA 0.06 0.10 0.39 -0.75 4.29 4.09 1jplC1 GLU 27 HB2 -0.08 0.03 0.07 -0.04 2.09 2.06 1jplC1 GLU 27 HB3 -0.30 -0.04 0.07 -0.04 1.99 1.67 1jplC1 GLU 27 HG2 -0.37 0.03 -0.31 -0.04 2.34 1.64 1jplC1 GLU 27 HG3 -0.09 0.01 -0.01 -0.04 2.34 2.21 1jplC1 TYR 28 H 0.01 0.22 -0.11 -0.55 8.29 7.85 1jplC1 TYR 28 HA 0.49 0.07 0.52 -0.75 4.56 4.89 1jplC1 TYR 28 HB2 0.03 0.15 0.03 -0.04 3.06 3.23 1jplC1 TYR 28 HB3 0.17 0.05 -0.11 -0.04 2.98 3.05 1jplC1 TYR 28 HD2 0.09 0.05 -0.02 -0.04 7.15 7.23 1jplC1 TYR 28 HE2 -0.12 0.01 -0.01 -0.04 6.85 6.69 1jplC1 ILE 29 H 0.07 0.41 -0.02 -0.55 8.25 8.16 1jplC1 ILE 29 HA 0.02 0.08 0.36 -0.75 4.18 3.89 1jplC1 ILE 29 HB -0.07 -0.10 0.08 -0.04 1.89 1.75 1jplC1 ILE 29 HG12 -0.34 0.10 -0.01 -0.04 1.49 1.21 1jplC1 ILE 29 HG13 -0.30 0.09 -0.01 -0.04 1.21 0.95 1jplC1 ILE 29 HG23 -0.05 0.02 -0.17 -0.04 0.93 0.69 1jplC1 ILE 29 HD13 -1.42 -0.03 -0.17 -0.04 0.88 -0.78 1jplC1 ILE 30 H 0.20 0.54 -0.14 -0.55 8.25 8.31 1jplC1 ILE 30 HA 0.10 0.07 0.38 -0.75 4.18 3.97 1jplC1 ILE 30 HB 0.10 0.09 0.06 -0.04 1.89 2.10 1jplC1 ILE 30 HG12 0.36 0.20 0.16 -0.04 1.49 2.17 1jplC1 ILE 30 HG13 0.16 -0.05 0.01 -0.04 1.21 1.30 1jplC1 ILE 30 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 1jplC1 ILE 30 HD13 0.26 -0.01 -0.06 -0.04 0.88 1.03 1jplC1 GLY 31 H 0.11 0.33 -0.35 -0.55 8.43 7.97 1jplC1 GLY 31 HA2 -0.37 -0.01 0.36 -0.51 4.01 3.49 1jplC1 GLY 31 HA3 -0.46 0.06 0.31 -0.51 4.01 3.41 1jplC1 PHE 32 H 0.09 0.64 -0.21 -0.55 8.34 8.30 1jplC1 PHE 32 HA -0.45 -0.06 0.36 -0.75 4.62 3.73 1jplC1 PHE 32 HB2 0.06 0.03 0.03 -0.04 3.15 3.23 1jplC1 PHE 32 HB3 -0.06 0.20 0.11 -0.04 3.06 3.27 1jplC1 PHE 32 HD2 0.01 0.01 -0.05 -0.04 7.28 7.21 1jplC1 PHE 32 HE2 0.04 0.05 -0.07 -0.04 7.38 7.36 1jplC1 PHE 32 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.29 1jplC1 CYS 33 H -0.00 0.44 -0.19 -0.55 8.50 8.20 1jplC1 CYS 33 HA -0.29 -0.02 0.31 -0.75 4.58 3.83 1jplC1 CYS 33 HB2 -0.07 0.12 0.12 -0.04 2.97 3.10 1jplC1 CYS 33 HB3 -0.14 -0.01 -0.11 -0.04 2.97 2.67 1jplC1 ASP 34 H -0.22 0.67 -0.17 -0.55 8.40 8.13 1jplC1 ASP 34 HA -0.17 0.02 0.39 -0.75 4.63 4.12 1jplC1 ASP 34 HB2 -0.27 0.10 0.15 -0.04 2.71 2.65 1jplC1 ASP 34 HB3 -0.17 -0.08 0.00 -0.04 2.70 2.42 1jplC1 GLN 35 H -0.50 0.69 -0.05 -0.55 8.47 8.06 1jplC1 GLN 35 HA -0.25 -0.03 0.42 -0.75 4.36 3.73 1jplC1 GLN 35 HB2 -0.54 0.18 0.20 -0.04 2.15 1.95 1jplC1 GLN 35 HB3 -0.28 -0.12 0.00 -0.04 2.02 1.58 1jplC1 GLN 35 HG2 -1.21 0.25 0.00 -0.04 2.40 1.41 1jplC1 GLN 35 HG3 -1.19 -0.06 -0.05 -0.04 2.39 1.05 1jplC1 GLN 35 HE21 0.31 -0.03 -0.03 -0.04 6.97 7.18 1jplC1 GLN 35 HE22 0.47 -0.00 -0.08 -0.04 7.69 8.04 1jplC1 ILE 36 H -0.44 0.68 -0.12 -0.55 8.25 7.82 1jplC1 ILE 36 HA -0.24 -0.15 0.35 -0.75 4.18 3.38 1jplC1 ILE 36 HB -0.35 0.28 0.14 -0.04 1.89 1.92 1jplC1 ILE 36 HG12 -0.47 -0.10 -0.03 -0.04 1.49 0.84 1jplC1 ILE 36 HG13 -0.86 0.22 0.06 -0.04 1.21 0.59 1jplC1 ILE 36 HG23 -0.13 -0.05 -0.23 -0.04 0.93 0.48 1jplC1 ILE 36 HD13 -0.64 -0.02 -0.11 -0.04 0.88 0.07 1jplC1 ASN 37 H -0.21 0.45 -0.24 -0.55 8.53 7.99 1jplC1 ASN 37 HA -0.12 0.01 0.47 -0.75 4.76 4.37 1jplC1 ASN 37 HB2 -0.13 0.08 0.15 -0.04 2.88 2.94 1jplC1 ASN 37 HB3 -0.10 -0.09 0.07 -0.04 2.79 2.63 1jplC1 ASN 37 HD21 -0.13 0.36 0.00 -0.04 7.03 7.22 1jplC1 ASN 37 HD22 -0.11 -0.12 -0.01 -0.04 7.74 7.46 1jplC1 LYS 38 H -0.14 0.43 -0.22 -0.55 8.42 7.94 1jplC1 LYS 38 HA -0.07 0.09 0.74 -0.75 4.32 4.33 1jplC1 LYS 38 HB2 -0.10 0.16 0.18 -0.04 1.87 2.07 1jplC1 LYS 38 HB3 -0.06 -0.11 -0.00 -0.04 1.79 1.57 1jplC1 LYS 38 HG2 -0.05 -0.06 0.01 -0.04 1.46 1.32 1jplC1 LYS 38 HG3 -0.04 -0.05 0.07 -0.04 1.46 1.39 1jplC1 LYS 38 HD2 -0.07 0.07 -0.24 -0.04 1.69 1.41 1jplC1 LYS 38 HD3 -0.08 0.05 -0.04 -0.04 1.68 1.57 1jplC1 LYS 38 HE2 -0.04 -0.03 -0.00 -0.04 2.99 2.88 1jplC1 LYS 38 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.87 1jplC1 GLU 39 H -0.11 0.49 0.01 -0.55 8.60 8.45 1jplC1 GLU 39 HA -0.05 0.05 0.73 -0.75 4.29 4.27 1jplC1 GLU 39 HB2 -0.10 0.11 0.11 -0.04 2.09 2.17 1jplC1 GLU 39 HB3 -0.05 -0.23 -0.02 -0.04 1.99 1.64 1jplC1 GLU 39 HG2 -0.07 0.11 -0.02 -0.04 2.34 2.33 1jplC1 GLU 39 HG3 -0.06 -0.02 -0.03 -0.04 2.34 2.19 1jplC1 LEU 40 H -0.03 0.11 0.21 -0.55 8.37 8.12 1jplC1 LEU 40 HA -0.04 0.19 0.44 -0.75 4.35 4.19 1jplC1 LEU 40 HB2 -0.02 0.07 0.16 -0.04 1.64 1.81 1jplC1 LEU 40 HB3 -0.02 -0.11 0.17 -0.04 1.64 1.64 1jplC1 LEU 40 HG -0.02 -0.01 -0.24 -0.04 1.64 1.32 1jplC1 LEU 40 HD13 -0.03 0.02 0.08 -0.04 0.93 0.96 1jplC1 LEU 40 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 1jplC1 GLU 41 H -0.03 0.05 -0.07 -0.55 8.60 8.00 1jplC1 GLU 41 HA -0.03 0.24 0.81 -0.75 4.29 4.55 1jplC1 GLU 41 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 1jplC1 GLU 41 HB3 -0.02 -0.02 0.16 -0.04 1.99 2.07 1jplC1 GLU 41 HG2 -0.02 0.11 -0.16 -0.04 2.34 2.23 1jplC1 GLU 41 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1jplC1 GLY 42 H -0.05 0.38 -0.72 -0.55 8.43 7.50 1jplC1 GLY 42 HA2 -0.07 -0.06 0.28 -0.51 4.01 3.65 1jplC1 GLY 42 HA3 -0.09 0.34 0.34 -0.51 4.01 4.09 1jplC1 PRO 43 HA 0.10 0.06 0.43 -0.51 4.44 4.52 1jplC1 PRO 43 HB2 -0.09 0.00 -0.01 -0.04 2.28 2.14 1jplC1 PRO 43 HB3 -0.08 0.06 -0.06 -0.04 2.02 1.89 1jplC1 PRO 43 HG2 -0.03 0.04 -0.07 -0.04 2.03 1.93 1jplC1 PRO 43 HG3 0.05 0.08 -0.06 -0.04 2.03 2.06 1jplC1 PRO 43 HD2 -0.04 0.08 -0.10 -0.04 3.68 3.57 1jplC1 PRO 43 HD3 -0.05 0.36 0.10 -0.04 3.65 4.01 1jplC1 GLN 44 H -0.06 0.17 -0.20 -0.55 8.47 7.83 1jplC1 GLN 44 HA -0.09 0.06 0.36 -0.75 4.36 3.94 1jplC1 GLN 44 HB2 -0.03 0.03 0.06 -0.04 2.15 2.16 1jplC1 GLN 44 HB3 -0.03 0.01 0.04 -0.04 2.02 1.99 1jplC1 GLN 44 HG2 -0.04 0.01 0.03 -0.04 2.40 2.36 1jplC1 GLN 44 HG3 -0.07 0.01 0.03 -0.04 2.39 2.32 1jplC1 GLN 44 HE21 -0.03 0.08 0.08 -0.04 6.97 7.06 1jplC1 GLN 44 HE22 -0.03 -0.01 0.03 -0.04 7.69 7.64 1jplC1 ILE 45 H -0.02 0.49 -0.29 -0.55 8.25 7.88 1jplC1 ILE 45 HA 0.02 0.06 0.49 -0.75 4.18 4.00 1jplC1 ILE 45 HB -0.00 0.13 0.06 -0.04 1.89 2.04 1jplC1 ILE 45 HG12 0.01 0.00 -0.06 -0.04 1.49 1.40 1jplC1 ILE 45 HG13 -0.00 0.06 -0.01 -0.04 1.21 1.22 1jplC1 ILE 45 HG23 0.05 -0.02 -0.22 -0.04 0.93 0.70 1jplC1 ILE 45 HD13 0.00 -0.07 -0.11 -0.04 0.88 0.67 1jplC1 ALA 46 H 0.02 0.72 0.05 -0.55 8.40 8.64 1jplC1 ALA 46 HA 0.25 -0.01 0.39 -0.75 4.34 4.21 1jplC1 ALA 46 HB3 0.14 0.02 0.06 -0.04 1.41 1.59 1jplC1 VAL 47 H -0.05 0.58 -0.15 -0.55 8.24 8.07 1jplC1 VAL 47 HA -0.08 0.04 0.35 -0.75 4.13 3.68 1jplC1 VAL 47 HB -0.50 -0.02 -0.05 -0.04 2.12 1.50 1jplC1 VAL 47 HG13 -0.81 0.02 -0.07 -0.04 0.97 0.07 1jplC1 VAL 47 HG23 -0.11 0.05 -0.04 -0.04 0.95 0.81 1jplC1 ARG 48 H 0.06 0.32 -0.33 -0.55 8.46 7.97 1jplC1 ARG 48 HA 0.17 0.08 0.51 -0.75 4.34 4.35 1jplC1 ARG 48 HB2 0.06 0.10 0.13 -0.04 1.90 2.15 1jplC1 ARG 48 HB3 0.07 -0.03 0.01 -0.04 1.80 1.80 1jplC1 ARG 48 HG2 0.09 -0.04 -0.03 -0.04 1.67 1.65 1jplC1 ARG 48 HG3 0.04 0.25 0.10 -0.04 1.67 2.01 1jplC1 ARG 48 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.21 1jplC1 ARG 48 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.17 1jplC1 LEU 49 H 0.13 0.46 -0.13 -0.55 8.37 8.29 1jplC1 LEU 49 HA 0.12 0.03 0.40 -0.75 4.35 4.15 1jplC1 LEU 49 HB2 0.23 0.10 0.12 -0.04 1.64 2.04 1jplC1 LEU 49 HB3 0.13 -0.04 -0.05 -0.04 1.64 1.64 1jplC1 LEU 49 HG 0.11 0.20 0.01 -0.04 1.64 1.92 1jplC1 LEU 49 HD13 0.20 -0.02 -0.19 -0.04 0.93 0.88 1jplC1 LEU 49 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.85 1jplC1 LEU 50 H 0.20 0.70 -0.07 -0.55 8.37 8.66 1jplC1 LEU 50 HA 0.09 0.01 0.42 -0.75 4.35 4.12 1jplC1 LEU 50 HB2 0.25 0.06 0.09 -0.04 1.64 2.00 1jplC1 LEU 50 HB3 0.24 -0.00 -0.07 -0.04 1.64 1.77 1jplC1 LEU 50 HG 0.26 -0.00 -0.01 -0.04 1.64 1.85 1jplC1 LEU 50 HD13 0.39 -0.02 -0.16 -0.04 0.93 1.10 1jplC1 LEU 50 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 1jplC1 ALA 51 H 0.29 0.49 -0.28 -0.55 8.40 8.35 1jplC1 ALA 51 HA 0.17 0.01 0.32 -0.75 4.34 4.08 1jplC1 ALA 51 HB3 0.20 0.05 0.13 -0.04 1.41 1.75 1jplC1 HIS 52 H 0.22 0.40 -0.36 -0.55 8.41 8.12 1jplC1 HIS 52 HA 0.03 0.04 0.38 -0.75 4.63 4.33 1jplC1 HIS 52 HB2 0.05 0.09 0.11 -0.04 3.26 3.47 1jplC1 HIS 52 HB3 0.04 0.09 0.08 -0.04 3.20 3.37 1jplC1 HIS 52 HD2 0.01 -0.01 -0.12 -0.04 6.97 6.81 1jplC1 HIS 52 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.68 1jplC1 LYS 53 H 0.09 0.50 -0.09 -0.55 8.42 8.38 1jplC1 LYS 53 HA -0.05 -0.01 0.39 -0.75 4.32 3.89 1jplC1 LYS 53 HB2 0.00 0.06 0.16 -0.04 1.87 2.05 1jplC1 LYS 53 HB3 -0.06 -0.01 -0.04 -0.04 1.79 1.64 1jplC1 LYS 53 HG2 0.02 0.03 -0.00 -0.04 1.46 1.46 1jplC1 LYS 53 HG3 -0.08 -0.03 -0.06 -0.04 1.46 1.26 1jplC1 LYS 53 HD2 -0.08 0.03 -0.02 -0.04 1.69 1.58 1jplC1 LYS 53 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 1jplC1 LYS 53 HE2 -0.10 0.08 -0.20 -0.04 2.99 2.73 1jplC1 LYS 53 HE3 -0.07 -0.01 -0.07 -0.04 2.99 2.79 1jplC1 ILE 54 H 0.03 0.67 -0.25 -0.55 8.25 8.16 1jplC1 ILE 54 HA -0.01 -0.03 0.48 -0.75 4.18 3.87 1jplC1 ILE 54 HB 0.05 0.15 0.05 -0.04 1.89 2.09 1jplC1 ILE 54 HG12 0.06 -0.07 -0.12 -0.04 1.49 1.32 1jplC1 ILE 54 HG13 0.07 0.05 -0.04 -0.04 1.21 1.26 1jplC1 ILE 54 HG23 0.02 -0.03 -0.08 -0.04 0.93 0.80 1jplC1 ILE 54 HD13 0.22 -0.03 -0.22 -0.04 0.88 0.81 1jplC1 GLN 55 H -0.06 0.33 -0.48 -0.55 8.47 7.71 1jplC1 GLN 55 HA -0.04 0.10 0.63 -0.75 4.36 4.30 1jplC1 GLN 55 HB2 -0.15 0.04 0.08 -0.04 2.15 2.08 1jplC1 GLN 55 HB3 -0.05 -0.10 0.12 -0.04 2.02 1.95 1jplC1 GLN 55 HG2 -0.03 -0.03 -0.05 -0.04 2.40 2.25 1jplC1 GLN 55 HG3 -0.02 0.47 0.07 -0.04 2.39 2.86 1jplC1 GLN 55 HE21 -0.02 -0.13 0.05 -0.04 6.97 6.83 1jplC1 GLN 55 HE22 -0.05 0.42 0.13 -0.04 7.69 8.15 1jplC1 SER 56 H -0.08 0.32 -0.63 -0.55 8.46 7.54 1jplC1 SER 56 HA -0.11 0.06 0.47 -0.75 4.49 4.16 1jplC1 SER 56 HB2 -0.08 0.04 0.16 -0.04 3.95 4.03 1jplC1 SER 56 HB3 -0.05 0.06 0.10 -0.04 3.93 4.00 1jplC1 PRO 57 HA -0.00 0.22 0.52 -0.51 4.44 4.67 1jplC1 PRO 57 HB2 0.00 -0.06 0.03 -0.04 2.28 2.21 1jplC1 PRO 57 HB3 0.00 0.06 0.15 -0.04 2.02 2.19 1jplC1 PRO 57 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 1jplC1 PRO 57 HG3 -0.02 0.13 0.10 -0.04 2.03 2.21 1jplC1 PRO 57 HD2 -0.02 -0.01 0.23 -0.04 3.68 3.84 1jplC1 PRO 57 HD3 -0.06 0.19 0.28 -0.04 3.65 4.02 1jplC1 GLN 58 H -0.01 0.12 -0.25 -0.55 8.47 7.78 1jplC1 GLN 58 HA 0.04 0.10 0.71 -0.75 4.36 4.45 1jplC1 GLN 58 HB2 0.01 0.06 0.12 -0.04 2.15 2.30 1jplC1 GLN 58 HB3 0.02 -0.07 0.17 -0.04 2.02 2.10 1jplC1 GLN 58 HG2 0.04 0.06 0.06 -0.04 2.40 2.51 1jplC1 GLN 58 HG3 0.05 0.04 0.05 -0.04 2.39 2.49 1jplC1 GLN 58 HE21 0.12 -0.07 0.06 -0.04 6.97 7.05 1jplC1 GLN 58 HE22 0.06 0.10 0.09 -0.04 7.69 7.90 1jplC1 GLU 59 H 0.06 0.24 0.21 -0.55 8.60 8.57 1jplC1 GLU 59 HA 0.06 0.15 0.34 -0.75 4.29 4.09 1jplC1 GLU 59 HB2 0.06 0.07 0.19 -0.04 2.09 2.38 1jplC1 GLU 59 HB3 0.10 -0.02 0.18 -0.04 1.99 2.21 1jplC1 GLU 59 HG2 0.16 0.03 -0.31 -0.04 2.34 2.18 1jplC1 GLU 59 HG3 0.08 -0.04 0.05 -0.04 2.34 2.39 1jplC1 TRP 60 H 0.27 0.13 -0.06 -0.55 7.97 7.76 1jplC1 TRP 60 HA -0.01 0.05 0.45 -0.75 4.62 4.35 1jplC1 TRP 60 HB2 -0.01 -0.02 0.10 -0.04 3.23 3.26 1jplC1 TRP 60 HB3 -0.01 0.01 0.06 -0.04 3.23 3.25 1jplC1 TRP 60 HD1 -0.01 0.20 0.06 -0.04 7.22 7.42 1jplC1 TRP 60 HE1 -0.02 0.24 -0.18 -0.04 10.20 10.20 1jplC1 TRP 60 HE3 -0.01 -0.06 0.02 -0.04 7.59 7.50 1jplC1 TRP 60 HZ2 -0.02 -0.06 -0.50 -0.04 7.44 6.81 1jplC1 TRP 60 HZ3 -0.00 -0.01 -0.08 -0.04 7.13 7.00 1jplC1 TRP 60 HH2 -0.01 -0.10 -0.11 -0.04 7.19 6.93 1jplC1 GLU 61 H 0.03 0.19 -0.31 -0.55 8.60 7.97 1jplC1 GLU 61 HA -0.30 0.27 0.56 -0.75 4.29 4.06 1jplC1 GLU 61 HB2 -0.05 -0.12 0.14 -0.04 2.09 2.02 1jplC1 GLU 61 HB3 -0.05 0.11 0.14 -0.04 1.99 2.14 1jplC1 GLU 61 HG2 -0.11 -0.01 -0.03 -0.04 2.34 2.15 1jplC1 GLU 61 HG3 -0.13 0.26 0.14 -0.04 2.34 2.57 1jplC1 ALA 62 H -0.03 0.39 -0.03 -0.55 8.40 8.19 1jplC1 ALA 62 HA -0.06 0.17 0.42 -0.75 4.34 4.11 1jplC1 ALA 62 HB3 -0.01 0.05 0.12 -0.04 1.41 1.52 1jplC1 LEU 63 H 0.01 0.69 0.05 -0.55 8.37 8.57 1jplC1 LEU 63 HA 0.02 0.04 0.37 -0.75 4.35 4.02 1jplC1 LEU 63 HB2 0.23 0.03 0.10 -0.04 1.64 1.95 1jplC1 LEU 63 HB3 0.18 -0.03 -0.04 -0.04 1.64 1.71 1jplC1 LEU 63 HG 0.11 0.07 0.04 -0.04 1.64 1.82 1jplC1 LEU 63 HD13 0.24 -0.04 -0.11 -0.04 0.93 0.99 1jplC1 LEU 63 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.79 1jplC1 GLN 64 H -0.44 0.40 -0.43 -0.55 8.47 7.46 1jplC1 GLN 64 HA -0.40 -0.05 0.45 -0.75 4.36 3.60 1jplC1 GLN 64 HB2 -0.65 0.22 0.20 -0.04 2.15 1.88 1jplC1 GLN 64 HB3 -0.48 0.07 0.11 -0.04 2.02 1.68 1jplC1 GLN 64 HG2 -0.85 -0.16 0.00 -0.04 2.40 1.36 1jplC1 GLN 64 HG3 -2.26 0.00 -0.00 -0.04 2.39 0.09 1jplC1 GLN 64 HE21 -0.69 0.21 -0.44 -0.04 6.97 6.00 1jplC1 GLN 64 HE22 -1.80 0.26 -0.21 -0.04 7.69 5.89 1jplC1 ALA 65 H -0.19 0.52 -0.25 -0.55 8.40 7.94 1jplC1 ALA 65 HA -0.13 -0.04 0.35 -0.75 4.34 3.76 1jplC1 ALA 65 HB3 -0.05 0.06 0.01 -0.04 1.41 1.39 1jplC1 LEU 66 H -0.04 0.55 -0.28 -0.55 8.37 8.06 1jplC1 LEU 66 HA 0.10 0.01 0.44 -0.75 4.35 4.14 1jplC1 LEU 66 HB2 0.02 0.14 0.14 -0.04 1.64 1.90 1jplC1 LEU 66 HB3 0.05 -0.05 -0.02 -0.04 1.64 1.58 1jplC1 LEU 66 HG 0.03 0.11 0.00 -0.04 1.64 1.74 1jplC1 LEU 66 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 1jplC1 LEU 66 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 1jplC1 THR 67 H -0.05 0.46 -0.18 -0.55 8.28 7.96 1jplC1 THR 67 HA 0.09 0.04 0.45 -0.75 4.39 4.21 1jplC1 THR 67 HB -0.16 0.16 0.18 -0.04 4.32 4.45 1jplC1 THR 67 HG23 -0.08 -0.04 -0.09 -0.04 1.22 0.97 1jplC1 VAL 68 H -0.07 0.55 -0.23 -0.55 8.24 7.94 1jplC1 VAL 68 HA -0.03 -0.03 0.43 -0.75 4.13 3.75 1jplC1 VAL 68 HB -0.10 0.17 0.14 -0.04 2.12 2.29 1jplC1 VAL 68 HG13 -0.12 -0.03 -0.14 -0.04 0.97 0.65 1jplC1 VAL 68 HG23 -0.22 0.03 -0.04 -0.04 0.95 0.68 1jplC1 LEU 69 H 0.09 0.63 -0.09 -0.55 8.37 8.45 1jplC1 LEU 69 HA 0.22 -0.05 0.35 -0.75 4.35 4.13 1jplC1 LEU 69 HB2 0.26 -0.00 0.07 -0.04 1.64 1.92 1jplC1 LEU 69 HB3 0.25 0.14 0.15 -0.04 1.64 2.14 1jplC1 LEU 69 HG 0.56 0.03 -0.31 -0.04 1.64 1.89 1jplC1 LEU 69 HD13 0.31 -0.03 -0.04 -0.04 0.93 1.13 1jplC1 LEU 69 HD23 0.63 -0.00 -0.08 -0.04 0.89 1.40 1jplC1 GLU 70 H 0.20 0.46 -0.27 -0.55 8.60 8.44 1jplC1 GLU 70 HA 0.33 0.10 0.43 -0.75 4.29 4.40 1jplC1 GLU 70 HB2 0.26 -0.01 0.08 -0.04 2.09 2.37 1jplC1 GLU 70 HB3 0.25 0.00 0.06 -0.04 1.99 2.26 1jplC1 GLU 70 HG2 0.17 0.07 0.10 -0.04 2.34 2.65 1jplC1 GLU 70 HG3 0.20 -0.01 -0.17 -0.04 2.34 2.33 1jplC1 ALA 71 H 0.15 0.32 -0.38 -0.55 8.40 7.95 1jplC1 ALA 71 HA 0.16 0.03 0.50 -0.75 4.34 4.27 1jplC1 ALA 71 HB3 0.25 -0.01 0.04 -0.04 1.41 1.66 1jplC1 CYS 72 H 0.00 0.52 -0.22 -0.55 8.50 8.25 1jplC1 CYS 72 HA -0.34 -0.07 0.24 -0.75 4.58 3.66 1jplC1 CYS 72 HB2 -0.31 0.32 0.16 -0.04 2.97 3.10 1jplC1 CYS 72 HB3 -2.04 -0.12 0.07 -0.04 2.97 0.84 1jplC1 LYS 74 HA 0.07 -0.10 0.33 -0.75 4.32 3.86 1jplC1 LYS 74 HB2 0.06 0.07 0.15 -0.04 1.87 2.11 1jplC1 LYS 74 HB3 0.02 -0.11 0.02 -0.04 1.79 1.68 1jplC1 LYS 74 HG2 0.06 -0.06 0.08 -0.04 1.46 1.49 1jplC1 LYS 74 HG3 0.10 0.14 0.11 -0.04 1.46 1.77 1jplC1 LYS 74 HD2 0.07 0.00 -0.01 -0.04 1.69 1.71 1jplC1 LYS 74 HD3 0.02 -0.08 0.00 -0.04 1.68 1.58 1jplC1 LYS 74 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.94 1jplC1 LYS 74 HE3 0.09 0.07 -0.02 -0.04 2.99 3.09 1jplC1 ASN 75 H -0.07 0.49 -0.88 -0.55 8.53 7.51 1jplC1 ASN 75 HA -0.05 0.17 1.08 -0.75 4.76 5.20 1jplC1 ASN 75 HB2 -0.09 0.02 -0.06 -0.04 2.88 2.70 1jplC1 ASN 75 HB3 -0.07 -0.10 0.06 -0.04 2.79 2.63 1jplC1 ASN 75 HD21 0.04 -0.08 -0.07 -0.04 7.03 6.87 1jplC1 ASN 75 HD22 0.02 -0.07 -0.10 -0.04 7.74 7.56 1jplC1 CYS 76 H -0.20 0.65 0.26 -0.55 8.50 8.66 1jplC1 CYS 76 HA -0.17 0.22 0.99 -0.75 4.58 4.86 1jplC1 CYS 76 HB2 -0.50 0.11 0.11 -0.04 2.97 2.65 1jplC1 CYS 76 HB3 -0.21 -0.10 0.12 -0.04 2.97 2.74 1jplC1 GLY 77 H -0.17 0.17 -0.16 -0.55 8.43 7.73 1jplC1 GLY 77 HA2 -0.21 0.12 0.26 -0.51 4.01 3.67 1jplC1 GLY 77 HA3 -0.15 0.00 0.30 -0.51 4.01 3.65 1jplC1 ARG 78 H -0.10 0.17 0.15 -0.55 8.46 8.13 1jplC1 ARG 78 HA -0.01 0.07 0.39 -0.75 4.34 4.03 1jplC1 ARG 78 HB2 -0.01 0.04 0.16 -0.04 1.90 2.05 1jplC1 ARG 78 HB3 -0.05 -0.04 0.15 -0.04 1.80 1.82 1jplC1 ARG 78 HG2 -0.03 0.02 -0.02 -0.04 1.67 1.60 1jplC1 ARG 78 HG3 -0.03 -0.02 -0.17 -0.04 1.67 1.40 1jplC1 ARG 78 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1jplC1 ARG 78 HD3 0.04 -0.01 0.03 -0.04 3.22 3.24 1jplC1 ARG 79 H -0.10 0.15 -0.04 -0.55 8.46 7.91 1jplC1 ARG 79 HA -0.08 0.00 0.35 -0.75 4.34 3.86 1jplC1 ARG 79 HB2 -0.06 0.16 0.08 -0.04 1.90 2.04 1jplC1 ARG 79 HB3 -0.05 -0.02 -0.02 -0.04 1.80 1.67 1jplC1 ARG 79 HG2 -0.06 -0.04 0.08 -0.04 1.67 1.62 1jplC1 ARG 79 HG3 -0.07 -0.06 0.09 -0.04 1.67 1.59 1jplC1 ARG 79 HD2 -0.06 -0.00 0.05 -0.04 3.22 3.17 1jplC1 ARG 79 HD3 -0.07 0.09 0.04 -0.04 3.22 3.25 1jplC1 PHE 80 H -0.07 0.42 -0.37 -0.55 8.34 7.76 1jplC1 PHE 80 HA -0.19 -0.03 0.54 -0.75 4.62 4.18 1jplC1 PHE 80 HB2 -0.23 0.04 0.02 -0.04 3.15 2.94 1jplC1 PHE 80 HB3 -0.35 0.15 -0.10 -0.04 3.06 2.73 1jplC1 PHE 80 HD2 -0.17 0.01 -0.12 -0.04 7.28 6.96 1jplC1 PHE 80 HE2 -0.13 0.02 -0.04 -0.04 7.38 7.19 1jplC1 PHE 80 HZ -0.07 -0.00 -0.08 -0.04 7.32 7.12 1jplC1 HIS 81 H -0.36 0.55 -0.01 -0.55 8.41 8.04 1jplC1 HIS 81 HA -0.26 0.05 0.32 -0.75 4.63 3.98 1jplC1 HIS 81 HB2 -0.11 -0.00 0.06 -0.04 3.26 3.17 1jplC1 HIS 81 HB3 -0.17 -0.02 -0.01 -0.04 3.20 2.96 1jplC1 HIS 81 HD2 -0.06 -0.09 -0.19 -0.04 6.97 6.58 1jplC1 HIS 81 HE1 -0.04 0.12 -0.21 -0.04 7.75 7.57 1jplC1 ASN 82 H -0.10 0.66 -0.24 -0.55 8.53 8.30 1jplC1 ASN 82 HA -0.10 0.03 0.36 -0.75 4.76 4.29 1jplC1 ASN 82 HB2 -0.10 0.13 0.01 -0.04 2.88 2.88 1jplC1 ASN 82 HB3 -0.08 -0.06 -0.01 -0.04 2.79 2.60 1jplC1 ASN 82 HD21 -0.03 -0.05 -0.05 -0.04 7.03 6.86 1jplC1 ASN 82 HD22 -0.05 -0.01 -0.10 -0.04 7.74 7.54 1jplC1 GLU 83 H -0.29 0.36 -0.28 -0.55 8.60 7.84 1jplC1 GLU 83 HA -0.18 0.03 0.48 -0.75 4.29 3.87 1jplC1 GLU 83 HB2 -0.56 0.14 0.08 -0.04 2.09 1.70 1jplC1 GLU 83 HB3 -0.33 -0.04 -0.08 -0.04 1.99 1.50 1jplC1 GLU 83 HG2 -0.20 0.25 0.03 -0.04 2.34 2.38 1jplC1 GLU 83 HG3 -0.20 -0.18 -0.34 -0.04 2.34 1.57 1jplC1 VAL 84 H -0.50 0.48 -0.10 -0.55 8.24 7.56 1jplC1 VAL 84 HA -0.59 0.00 0.46 -0.75 4.13 3.25 1jplC1 VAL 84 HB -0.48 0.12 0.08 -0.04 2.12 1.80 1jplC1 VAL 84 HG13 -0.38 -0.01 -0.13 -0.04 0.97 0.40 1jplC1 VAL 84 HG23 -0.96 0.02 -0.02 -0.04 0.95 -0.05 1jplC1 GLY 85 H -0.20 0.40 -0.36 -0.55 8.43 7.73 1jplC1 GLY 85 HA2 -0.08 0.04 0.34 -0.51 4.01 3.80 1jplC1 GLY 85 HA3 -0.13 0.00 0.32 -0.51 4.01 3.69 1jplC1 LYS 86 H -0.03 0.37 -0.83 -0.55 8.42 7.39 1jplC1 LYS 86 HA -0.21 0.15 0.88 -0.75 4.32 4.38 1jplC1 LYS 86 HB2 -0.01 0.11 0.07 -0.04 1.87 2.00 1jplC1 LYS 86 HB3 -0.02 -0.17 0.09 -0.04 1.79 1.65 1jplC1 LYS 86 HG2 -0.09 0.01 -0.05 -0.04 1.46 1.29 1jplC1 LYS 86 HG3 -0.10 0.33 -0.06 -0.04 1.46 1.59 1jplC1 LYS 86 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1jplC1 LYS 86 HD3 -0.03 -0.08 0.02 -0.04 1.68 1.56 1jplC1 LYS 86 HE2 -0.08 0.03 -0.10 -0.04 2.99 2.79 1jplC1 LYS 86 HE3 -0.05 -0.06 -0.02 -0.04 2.99 2.82 1jplC1 PHE 87 H -0.14 0.20 0.13 -0.55 8.34 7.98 1jplC1 PHE 87 HA 0.03 0.11 0.36 -0.75 4.62 4.37 1jplC1 PHE 87 HB2 0.01 -0.01 0.08 -0.04 3.15 3.20 1jplC1 PHE 87 HB3 0.01 0.05 0.00 -0.04 3.06 3.07 1jplC1 PHE 87 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.24 1jplC1 PHE 87 HE2 0.02 0.06 -0.03 -0.04 7.38 7.40 1jplC1 PHE 87 HZ 0.03 0.01 -0.02 -0.04 7.32 7.29 1jplC1 ARG 88 H 0.12 0.05 -0.25 -0.55 8.46 7.83 1jplC1 ARG 88 HA 0.09 0.07 0.32 -0.75 4.34 4.07 1jplC1 ARG 88 HB2 0.07 -0.04 0.08 -0.04 1.90 1.97 1jplC1 ARG 88 HB3 0.07 0.04 -0.00 -0.04 1.80 1.87 1jplC1 ARG 88 HG2 0.07 0.04 -0.11 -0.04 1.67 1.63 1jplC1 ARG 88 HG3 0.06 0.01 0.05 -0.04 1.67 1.74 1jplC1 ARG 88 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 1jplC1 ARG 88 HD3 0.04 -0.02 0.01 -0.04 3.22 3.21 1jplC1 PHE 89 H 0.18 0.22 -0.34 -0.55 8.34 7.85 1jplC1 PHE 89 HA 0.03 0.13 0.68 -0.75 4.62 4.70 1jplC1 PHE 89 HB2 -0.04 -0.04 0.00 -0.04 3.15 3.03 1jplC1 PHE 89 HB3 -0.04 0.16 0.22 -0.04 3.06 3.36 1jplC1 PHE 89 HD2 0.01 0.17 0.03 -0.04 7.28 7.45 1jplC1 PHE 89 HE2 0.16 0.01 -0.05 -0.04 7.38 7.46 1jplC1 PHE 89 HZ 0.21 0.01 -0.09 -0.04 7.32 7.41 1jplC1 LEU 90 H 0.15 0.57 0.16 -0.55 8.37 8.70 1jplC1 LEU 90 HA -0.15 0.04 0.37 -0.75 4.35 3.87 1jplC1 LEU 90 HB2 0.13 0.10 0.03 -0.04 1.64 1.86 1jplC1 LEU 90 HB3 0.18 -0.02 -0.09 -0.04 1.64 1.66 1jplC1 LEU 90 HG 0.18 -0.01 -0.03 -0.04 1.64 1.74 1jplC1 LEU 90 HD13 0.33 0.11 0.03 -0.04 0.93 1.36 1jplC1 LEU 90 HD23 0.01 -0.01 -0.38 -0.04 0.89 0.47 1jplC1 ASN 91 H 0.03 0.68 -0.35 -0.55 8.53 8.34 1jplC1 ASN 91 HA -0.05 0.03 0.49 -0.75 4.76 4.48 1jplC1 ASN 91 HB2 -0.00 0.14 0.02 -0.04 2.88 2.99 1jplC1 ASN 91 HB3 -0.08 -0.05 -0.04 -0.04 2.79 2.58 1jplC1 ASN 91 HD21 -0.02 -0.08 -0.08 -0.04 7.03 6.80 1jplC1 ASN 91 HD22 0.02 0.01 -0.11 -0.04 7.74 7.62 1jplC1 GLU 92 H -0.15 0.49 -0.20 -0.55 8.60 8.19 1jplC1 GLU 92 HA -0.10 0.02 0.47 -0.75 4.29 3.93 1jplC1 GLU 92 HB2 -0.23 0.13 0.11 -0.04 2.09 2.06 1jplC1 GLU 92 HB3 -0.06 -0.01 0.06 -0.04 1.99 1.95 1jplC1 GLU 92 HG2 -0.04 0.11 0.15 -0.04 2.34 2.52 1jplC1 GLU 92 HG3 0.02 -0.03 0.11 -0.04 2.34 2.40 1jplC1 LEU 93 H -0.24 0.26 -0.44 -0.55 8.37 7.40 1jplC1 LEU 93 HA -0.11 0.10 0.49 -0.75 4.35 4.07 1jplC1 LEU 93 HB2 -0.11 0.22 0.12 -0.04 1.64 1.83 1jplC1 LEU 93 HB3 -0.04 -0.02 -0.06 -0.04 1.64 1.48 1jplC1 LEU 93 HG -0.65 0.03 -0.08 -0.04 1.64 0.89 1jplC1 LEU 93 HD13 0.22 -0.00 -0.05 -0.04 0.93 1.06 1jplC1 LEU 93 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 1jplC1 ILE 94 H -0.09 0.34 -0.07 -0.55 8.25 7.88 1jplC1 ILE 94 HA -0.04 0.09 0.43 -0.75 4.18 3.90 1jplC1 ILE 94 HB -0.06 -0.00 0.06 -0.04 1.89 1.85 1jplC1 ILE 94 HG12 -0.12 -0.07 0.04 -0.04 1.49 1.30 1jplC1 ILE 94 HG13 -0.19 0.33 0.16 -0.04 1.21 1.47 1jplC1 ILE 94 HG23 -0.01 0.10 0.05 -0.04 0.93 1.03 1jplC1 ILE 94 HD13 -0.31 -0.03 -0.37 -0.04 0.88 0.14 1jplC1 LYS 95 H -0.18 0.40 -0.40 -0.55 8.42 7.69 1jplC1 LYS 95 HA -0.34 -0.01 0.43 -0.75 4.32 3.64 1jplC1 LYS 95 HB2 -0.13 0.21 0.10 -0.04 1.87 2.00 1jplC1 LYS 95 HB3 -0.07 -0.08 0.01 -0.04 1.79 1.62 1jplC1 LYS 95 HG2 -0.90 -0.07 0.02 -0.04 1.46 0.48 1jplC1 LYS 95 HG3 -0.57 0.05 0.04 -0.04 1.46 0.93 1jplC1 LYS 95 HD2 -0.18 -0.06 -0.07 -0.04 1.69 1.34 1jplC1 LYS 95 HD3 -0.13 0.03 -0.05 -0.04 1.68 1.49 1jplC1 LYS 95 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1jplC1 LYS 95 HE3 0.11 -0.03 -0.01 -0.04 2.99 3.01 1jplC1 VAL 96 H -0.06 0.34 -0.40 -0.55 8.24 7.57 1jplC1 VAL 96 HA 0.01 0.03 0.45 -0.75 4.13 3.86 1jplC1 VAL 96 HB -0.01 -0.02 0.00 -0.04 2.12 2.06 1jplC1 VAL 96 HG13 -0.03 0.07 -0.03 -0.04 0.97 0.93 1jplC1 VAL 96 HG23 -0.02 0.10 -0.08 -0.04 0.95 0.91 1jplC1 VAL 97 H -0.02 0.29 -0.34 -0.55 8.24 7.63 1jplC1 VAL 97 HA 0.01 0.18 0.82 -0.75 4.13 4.39 1jplC1 VAL 97 HB 0.00 -0.02 0.11 -0.04 2.12 2.17 1jplC1 VAL 97 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.86 1jplC1 VAL 97 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.91 1jplC1 SER 98 H 0.03 0.22 -0.26 -0.55 8.46 7.90 1jplC1 SER 98 HA 0.05 0.29 0.99 -0.75 4.49 5.06 1jplC1 SER 98 HB2 0.04 0.11 0.03 -0.04 3.95 4.09 1jplC1 SER 98 HB3 0.14 0.00 0.12 -0.04 3.93 4.15 1jplC1 PRO 99 HA 0.03 -0.07 0.34 -0.51 4.44 4.22 1jplC1 PRO 99 HB2 0.01 0.03 -0.00 -0.04 2.28 2.27 1jplC1 PRO 99 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1jplC1 PRO 99 HG2 0.01 0.07 0.06 -0.04 2.03 2.13 1jplC1 PRO 99 HG3 0.02 0.09 0.01 -0.04 2.03 2.10 1jplC1 PRO 99 HD2 0.04 0.08 0.21 -0.04 3.68 3.96 1jplC1 PRO 99 HD3 0.03 0.39 0.29 -0.04 3.65 4.32 1jplC1 LYS 100 H 0.07 0.12 -0.32 -0.55 8.42 7.73 1jplC1 LYS 100 HA -0.09 0.09 0.41 -0.75 4.32 3.98 1jplC1 LYS 100 HB2 0.07 0.01 -0.02 -0.04 1.87 1.89 1jplC1 LYS 100 HB3 -0.20 0.01 0.12 -0.04 1.79 1.67 1jplC1 LYS 100 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.39 1jplC1 LYS 100 HG3 0.02 -0.03 0.02 -0.04 1.46 1.42 1jplC1 LYS 100 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 1jplC1 LYS 100 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1jplC1 LYS 100 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1jplC1 LYS 100 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1jplC1 TYR 101 H 0.13 0.29 -0.79 -0.55 8.29 7.36 1jplC1 TYR 101 HA -0.00 0.15 0.85 -0.75 4.56 4.80 1jplC1 TYR 101 HB2 -0.01 0.17 0.31 -0.04 3.06 3.49 1jplC1 TYR 101 HB3 -0.00 -0.00 0.19 -0.04 2.98 3.12 1jplC1 TYR 101 HD2 -0.00 -0.05 -0.12 -0.04 7.15 6.93 1jplC1 TYR 101 HE2 -0.01 -0.04 -0.06 -0.04 6.85 6.71 1jplC1 LEU 102 H 0.17 0.63 0.28 -0.55 8.37 8.91 1jplC1 LEU 102 HA 0.05 0.13 0.80 -0.75 4.35 4.57 1jplC1 LEU 102 HB2 0.04 0.08 0.00 -0.04 1.64 1.72 1jplC1 LEU 102 HB3 0.03 -0.01 0.06 -0.04 1.64 1.68 1jplC1 LEU 102 HG 0.09 -0.03 -0.08 -0.04 1.64 1.58 1jplC1 LEU 102 HD13 0.01 0.02 -0.06 -0.04 0.93 0.85 1jplC1 LEU 102 HD23 0.06 -0.00 -0.16 -0.04 0.89 0.74 1jplC1 GLY 103 H 0.08 0.46 -0.12 -0.55 8.43 8.30 1jplC1 GLY 103 HA2 0.03 0.29 0.15 -0.51 4.01 3.97 1jplC1 GLY 103 HA3 0.04 -0.09 -0.39 -0.51 4.01 3.05 1jplC1 ASP 104 H 0.02 0.17 -0.26 -0.55 8.40 7.79 1jplC1 ASP 104 HA 0.01 0.04 0.39 -0.75 4.63 4.32 1jplC1 ASP 104 HB2 0.01 0.05 0.01 -0.04 2.71 2.74 1jplC1 ASP 104 HB3 0.00 -0.04 0.04 -0.04 2.70 2.65 1jplC1 ARG 105 H 0.02 0.41 -0.35 -0.55 8.46 7.98 1jplC1 ARG 105 HA 0.01 0.14 0.91 -0.75 4.34 4.64 1jplC1 ARG 105 HB2 0.01 0.08 0.09 -0.04 1.90 2.04 1jplC1 ARG 105 HB3 0.01 -0.07 0.19 -0.04 1.80 1.89 1jplC1 ARG 105 HG2 0.01 -0.05 -0.03 -0.04 1.67 1.55 1jplC1 ARG 105 HG3 0.01 -0.10 -0.37 -0.04 1.67 1.16 1jplC1 ARG 105 HD2 0.01 0.09 0.04 -0.04 3.22 3.33 1jplC1 ARG 105 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1jplC1 VAL 106 H 0.01 0.45 -0.15 -0.55 8.24 8.00 1jplC1 VAL 106 HA 0.01 0.11 0.95 -0.75 4.13 4.45 1jplC1 VAL 106 HB 0.01 -0.12 0.06 -0.04 2.12 2.03 1jplC1 VAL 106 HG13 0.01 0.08 -0.13 -0.04 0.97 0.89 1jplC1 VAL 106 HG23 0.01 0.11 0.03 -0.04 0.95 1.07 1jplC1 SER 107 H 0.02 0.09 0.15 -0.55 8.46 8.18 1jplC1 SER 107 HA 0.02 0.17 0.46 -0.75 4.49 4.39 1jplC1 SER 107 HB2 0.02 -0.11 0.19 -0.04 3.95 4.02 1jplC1 SER 107 HB3 0.03 0.11 0.17 -0.04 3.93 4.19 1jplC1 GLU 108 H 0.02 0.15 0.22 -0.55 8.60 8.44 1jplC1 GLU 108 HA 0.01 0.20 0.49 -0.75 4.29 4.24 1jplC1 GLU 108 HB2 0.01 0.02 0.20 -0.04 2.09 2.28 1jplC1 GLU 108 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 1jplC1 GLU 108 HG2 0.01 0.01 0.05 -0.04 2.34 2.36 1jplC1 GLU 108 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1jplC1 LYS 109 H 0.02 0.03 -0.09 -0.55 8.42 7.84 1jplC1 LYS 109 HA 0.03 0.12 0.39 -0.75 4.32 4.10 1jplC1 LYS 109 HB2 0.03 -0.01 0.10 -0.04 1.87 1.95 1jplC1 LYS 109 HB3 0.05 -0.03 0.04 -0.04 1.79 1.81 1jplC1 LYS 109 HG2 0.07 0.04 -0.11 -0.04 1.46 1.41 1jplC1 LYS 109 HG3 0.04 0.03 0.04 -0.04 1.46 1.53 1jplC1 LYS 109 HD2 0.04 -0.01 0.00 -0.04 1.69 1.68 1jplC1 LYS 109 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.67 1jplC1 LYS 109 HE2 0.10 0.02 -0.03 -0.04 2.99 3.03 1jplC1 LYS 109 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1jplC1 VAL 110 H 0.03 0.03 -0.31 -0.55 8.24 7.44 1jplC1 VAL 110 HA 0.03 0.06 0.40 -0.75 4.13 3.86 1jplC1 VAL 110 HB 0.02 0.11 0.07 -0.04 2.12 2.29 1jplC1 VAL 110 HG13 0.01 0.05 -0.12 -0.04 0.97 0.86 1jplC1 VAL 110 HG23 0.04 -0.03 0.04 -0.04 0.95 0.96 1jplC1 LYS 111 H 0.02 0.50 -0.12 -0.55 8.42 8.26 1jplC1 LYS 111 HA 0.01 0.05 0.34 -0.75 4.32 3.96 1jplC1 LYS 111 HB2 0.01 -0.01 0.15 -0.04 1.87 1.97 1jplC1 LYS 111 HB3 0.01 0.00 0.01 -0.04 1.79 1.77 1jplC1 LYS 111 HG2 0.01 0.02 -0.07 -0.04 1.46 1.38 1jplC1 LYS 111 HG3 0.01 0.14 -0.04 -0.04 1.46 1.53 1jplC1 LYS 111 HD2 0.01 -0.03 0.08 -0.04 1.69 1.71 1jplC1 LYS 111 HD3 0.01 0.11 0.10 -0.04 1.68 1.87 1jplC1 LYS 111 HE2 0.01 -0.12 -0.00 -0.04 2.99 2.84 1jplC1 LYS 111 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 1jplC1 THR 112 H 0.01 0.55 -0.16 -0.55 8.28 8.14 1jplC1 THR 112 HA 0.01 0.05 0.38 -0.75 4.39 4.07 1jplC1 THR 112 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 1jplC1 THR 112 HG23 0.01 0.15 0.10 -0.04 1.22 1.44 1jplC1 LYS 113 H 0.01 0.36 -0.38 -0.55 8.42 7.86 1jplC1 LYS 113 HA -0.00 0.02 0.47 -0.75 4.32 4.05 1jplC1 LYS 113 HB2 0.03 0.07 0.15 -0.04 1.87 2.08 1jplC1 LYS 113 HB3 0.01 0.15 0.17 -0.04 1.79 2.08 1jplC1 LYS 113 HG2 0.04 -0.04 -0.02 -0.04 1.46 1.40 1jplC1 LYS 113 HG3 0.01 -0.01 -0.15 -0.04 1.46 1.27 1jplC1 LYS 113 HD2 0.01 -0.01 0.09 -0.04 1.69 1.73 1jplC1 LYS 113 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 1jplC1 LYS 113 HE2 0.06 -0.02 -0.07 -0.04 2.99 2.92 1jplC1 LYS 113 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 1jplC1 VAL 114 H -0.01 0.55 -0.07 -0.55 8.24 8.17 1jplC1 VAL 114 HA -0.06 -0.02 0.34 -0.75 4.13 3.63 1jplC1 VAL 114 HB -0.01 0.17 0.16 -0.04 2.12 2.40 1jplC1 VAL 114 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.73 1jplC1 VAL 114 HG23 -0.00 0.04 0.00 -0.04 0.95 0.95 1jplC1 ILE 115 H -0.01 0.55 -0.14 -0.55 8.25 8.10 1jplC1 ILE 115 HA 0.06 0.00 0.35 -0.75 4.18 3.83 1jplC1 ILE 115 HB 0.02 0.06 0.12 -0.04 1.89 2.05 1jplC1 ILE 115 HG12 0.06 -0.03 -0.04 -0.04 1.49 1.43 1jplC1 ILE 115 HG13 0.02 0.05 0.03 -0.04 1.21 1.27 1jplC1 ILE 115 HG23 0.12 -0.01 -0.14 -0.04 0.93 0.87 1jplC1 ILE 115 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 1jplC1 GLU 116 H -0.03 0.56 -0.24 -0.55 8.60 8.34 1jplC1 GLU 116 HA 0.00 0.02 0.39 -0.75 4.29 3.95 1jplC1 GLU 116 HB2 -0.01 0.06 0.17 -0.04 2.09 2.28 1jplC1 GLU 116 HB3 -0.04 0.08 0.26 -0.04 1.99 2.24 1jplC1 GLU 116 HG2 -0.04 -0.05 -0.17 -0.04 2.34 2.04 1jplC1 GLU 116 HG3 0.01 0.15 0.08 -0.04 2.34 2.53 1jplC1 LEU 117 H -0.21 0.74 -0.04 -0.55 8.37 8.31 1jplC1 LEU 117 HA -0.48 -0.01 0.40 -0.75 4.35 3.51 1jplC1 LEU 117 HB2 -0.54 0.12 0.14 -0.04 1.64 1.32 1jplC1 LEU 117 HB3 -1.22 -0.06 -0.03 -0.04 1.64 0.29 1jplC1 LEU 117 HG -0.13 0.15 0.04 -0.04 1.64 1.66 1jplC1 LEU 117 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.89 1jplC1 LEU 117 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1jplC1 LEU 118 H -0.41 0.67 -0.12 -0.55 8.37 7.96 1jplC1 LEU 118 HA -0.39 -0.05 0.34 -0.75 4.35 3.50 1jplC1 LEU 118 HB2 -0.10 0.21 0.12 -0.04 1.64 1.83 1jplC1 LEU 118 HB3 0.05 0.05 -0.01 -0.04 1.64 1.69 1jplC1 LEU 118 HG 0.18 -0.01 -0.03 -0.04 1.64 1.74 1jplC1 LEU 118 HD13 0.23 -0.02 -0.03 -0.04 0.93 1.07 1jplC1 LEU 118 HD23 0.14 -0.00 -0.13 -0.04 0.89 0.85 1jplC1 TYR 119 H -0.15 0.66 -0.15 -0.55 8.29 8.10 1jplC1 TYR 119 HA -0.80 -0.03 0.44 -0.75 4.56 3.42 1jplC1 TYR 119 HB2 -0.34 -0.02 0.10 -0.04 3.06 2.77 1jplC1 TYR 119 HB3 -0.20 0.13 0.11 -0.04 2.98 2.99 1jplC1 TYR 119 HD2 -0.37 0.04 -0.04 -0.04 7.15 6.73 1jplC1 TYR 119 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.73 1jplC1 SER 120 H -0.26 0.56 -0.14 -0.55 8.46 8.07 1jplC1 SER 120 HA -0.25 -0.02 0.37 -0.75 4.49 3.83 1jplC1 SER 120 HB2 -0.33 0.12 0.14 -0.04 3.95 3.84 1jplC1 SER 120 HB3 -0.05 -0.08 0.04 -0.04 3.93 3.79 1jplC1 TRP 121 H -0.25 0.48 -0.28 -0.55 7.97 7.37 1jplC1 TRP 121 HA -0.11 0.00 0.42 -0.75 4.62 4.18 1jplC1 TRP 121 HB2 -0.06 0.14 0.05 -0.04 3.23 3.32 1jplC1 TRP 121 HB3 -0.06 -0.13 -0.02 -0.04 3.23 2.98 1jplC1 TRP 121 HD1 -0.05 -0.00 -0.18 -0.04 7.22 6.95 1jplC1 TRP 121 HE1 0.05 -0.02 -0.07 -0.04 10.20 10.12 1jplC1 TRP 121 HE3 0.06 -0.01 -0.08 -0.04 7.59 7.52 1jplC1 TRP 121 HZ2 0.13 -0.01 -0.16 -0.04 7.44 7.36 1jplC1 TRP 121 HZ3 0.23 -0.03 -0.09 -0.04 7.13 7.19 1jplC1 TRP 121 HH2 0.26 -0.04 -0.11 -0.04 7.19 7.25 1jplC1 THR 122 H -0.12 0.42 -0.33 -0.55 8.28 7.69 1jplC1 THR 122 HA -0.03 -0.00 0.18 -0.75 4.39 3.78 1jplC1 THR 122 HB -0.08 -0.11 0.05 -0.04 4.32 4.14 1jplC1 THR 122 HG23 -0.11 0.03 -0.09 -0.04 1.22 1.00 1jplC1 ALA 124 HA -0.04 -0.12 0.33 -0.75 4.34 3.76 1jplC1 ALA 124 HB3 0.02 -0.04 0.06 -0.04 1.41 1.41 1jplC1 LEU 125 H -0.01 0.74 -0.46 -0.55 8.37 8.09 1jplC1 LEU 125 HA -0.09 0.08 0.97 -0.75 4.35 4.55 1jplC1 LEU 125 HB2 -0.07 0.18 0.14 -0.04 1.64 1.85 1jplC1 LEU 125 HB3 -0.12 -0.22 0.25 -0.04 1.64 1.51 1jplC1 LEU 125 HG -0.30 -0.14 0.01 -0.04 1.64 1.16 1jplC1 LEU 125 HD13 -0.33 0.07 -0.19 -0.04 0.93 0.44 1jplC1 LEU 125 HD23 -0.58 -0.01 -0.04 -0.04 0.89 0.21 1jplC1 PRO 126 HA -0.02 0.15 0.36 -0.51 4.44 4.41 1jplC1 PRO 126 HB2 -0.02 -0.07 -0.02 -0.04 2.28 2.13 1jplC1 PRO 126 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 1jplC1 PRO 126 HG2 -0.02 -0.03 0.04 -0.04 2.03 1.97 1jplC1 PRO 126 HG3 -0.03 0.27 0.13 -0.04 2.03 2.36 1jplC1 PRO 126 HD2 -0.04 0.03 -0.02 -0.04 3.68 3.61 1jplC1 PRO 126 HD3 -0.04 0.17 -0.59 -0.04 3.65 3.15 1jplC1 GLU 127 H -0.04 0.10 -0.49 -0.55 8.60 7.61 1jplC1 GLU 127 HA -0.02 0.04 0.39 -0.75 4.29 3.94 1jplC1 GLU 127 HB2 -0.03 0.00 0.04 -0.04 2.09 2.06 1jplC1 GLU 127 HB3 -0.05 0.02 -0.00 -0.04 1.99 1.92 1jplC1 GLU 127 HG2 -0.04 -0.02 -0.16 -0.04 2.34 2.08 1jplC1 GLU 127 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 1jplC1 GLU 128 H -0.06 0.51 -0.23 -0.55 8.60 8.28 1jplC1 GLU 128 HA -0.07 0.02 0.64 -0.75 4.29 4.13 1jplC1 GLU 128 HB2 -0.07 0.24 0.20 -0.04 2.09 2.41 1jplC1 GLU 128 HB3 -0.08 -0.12 0.09 -0.04 1.99 1.83 1jplC1 GLU 128 HG2 -0.11 -0.04 -0.01 -0.04 2.34 2.14 1jplC1 GLU 128 HG3 -0.16 0.06 -0.00 -0.04 2.34 2.20 1jplC1 ALA 129 H -0.04 0.33 0.21 -0.55 8.40 8.35 1jplC1 ALA 129 HA -0.01 0.15 0.37 -0.75 4.34 4.09 1jplC1 ALA 129 HB3 -0.01 0.01 0.11 -0.04 1.41 1.49 1jplC1 LYS 130 H -0.13 0.18 -0.06 -0.55 8.42 7.86 1jplC1 LYS 130 HA -0.09 0.03 0.37 -0.75 4.32 3.88 1jplC1 LYS 130 HB2 -0.35 0.25 -0.02 -0.04 1.87 1.71 1jplC1 LYS 130 HB3 -0.96 -0.05 -0.12 -0.04 1.79 0.61 1jplC1 LYS 130 HG2 -0.84 -0.02 0.04 -0.04 1.46 0.60 1jplC1 LYS 130 HG3 -0.26 -0.05 0.08 -0.04 1.46 1.19 1jplC1 LYS 130 HD2 -0.32 0.35 0.21 -0.04 1.69 1.89 1jplC1 LYS 130 HD3 -0.81 -0.26 0.11 -0.04 1.68 0.67 1jplC1 LYS 130 HE2 -0.11 -0.02 0.05 -0.04 2.99 2.86 1jplC1 LYS 130 HE3 -0.12 0.02 0.06 -0.04 2.99 2.92 1jplC1 ILE 131 H -0.04 0.28 -0.47 -0.55 8.25 7.47 1jplC1 ILE 131 HA 0.12 0.04 0.37 -0.75 4.18 3.95 1jplC1 ILE 131 HB 0.06 0.25 -0.00 -0.04 1.89 2.15 1jplC1 ILE 131 HG12 0.14 0.01 -0.09 -0.04 1.49 1.51 1jplC1 ILE 131 HG13 -0.01 -0.14 -0.05 -0.04 1.21 0.97 1jplC1 ILE 131 HG23 0.28 -0.01 -0.14 -0.04 0.93 1.03 1jplC1 ILE 131 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.76 1jplC1 LYS 132 H 0.00 0.32 -0.17 -0.55 8.42 8.02 1jplC1 LYS 132 HA -0.09 0.07 0.42 -0.75 4.32 3.97 1jplC1 LYS 132 HB2 -0.04 0.09 0.15 -0.04 1.87 2.03 1jplC1 LYS 132 HB3 -0.22 -0.06 0.03 -0.04 1.79 1.49 1jplC1 LYS 132 HG2 -0.02 0.10 0.05 -0.04 1.46 1.55 1jplC1 LYS 132 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1jplC1 LYS 132 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.59 1jplC1 LYS 132 HD3 -0.05 -0.05 0.00 -0.04 1.68 1.54 1jplC1 LYS 132 HE2 -0.02 0.16 0.04 -0.04 2.99 3.13 1jplC1 LYS 132 HE3 -0.02 0.07 -0.05 -0.04 2.99 2.94 1jplC1 ASP 133 H 0.05 0.53 -0.05 -0.55 8.40 8.38 1jplC1 ASP 133 HA 0.12 -0.00 0.37 -0.75 4.63 4.37 1jplC1 ASP 133 HB2 0.29 0.03 0.11 -0.04 2.71 3.10 1jplC1 ASP 133 HB3 0.28 -0.03 -0.05 -0.04 2.70 2.86 1jplC1 ALA 134 H 0.19 0.46 -0.33 -0.55 8.40 8.17 1jplC1 ALA 134 HA 0.15 -0.00 0.43 -0.75 4.34 4.17 1jplC1 ALA 134 HB3 0.22 -0.00 0.04 -0.04 1.41 1.62 1jplC1 TYR 135 H 0.20 0.51 -0.11 -0.55 8.29 8.34 1jplC1 TYR 135 HA 0.05 0.00 0.33 -0.75 4.56 4.19 1jplC1 TYR 135 HB2 0.05 0.07 0.05 -0.04 3.06 3.19 1jplC1 TYR 135 HB3 -0.04 0.02 0.10 -0.04 2.98 3.01 1jplC1 TYR 135 HD2 0.10 -0.02 -0.13 -0.04 7.15 7.07 1jplC1 TYR 135 HE2 0.08 -0.02 -0.07 -0.04 6.85 6.80 1jplC1 HIS 136 H 0.07 0.66 -0.21 -0.55 8.41 8.39 1jplC1 HIS 136 HA -0.04 0.00 0.24 -0.75 4.63 4.08 1jplC1 HIS 136 HB2 0.08 0.14 0.11 -0.04 3.26 3.56 1jplC1 HIS 136 HB3 0.04 -0.11 0.11 -0.04 3.20 3.20 1jplC1 HIS 136 HD2 0.08 -0.06 -0.06 -0.04 6.97 6.88 1jplC1 HIS 136 HE1 0.18 -0.01 -0.03 -0.04 7.75 7.85 1jplC1 LEU 138 HA -0.04 -0.14 0.31 -0.75 4.35 3.73 1jplC1 LEU 138 HB2 -0.15 0.24 -0.01 -0.04 1.64 1.68 1jplC1 LEU 138 HB3 -0.09 -0.12 -0.05 -0.04 1.64 1.34 1jplC1 LEU 138 HG 0.01 0.19 0.08 -0.04 1.64 1.87 1jplC1 LEU 138 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 1jplC1 LEU 138 HD23 -0.01 -0.04 0.01 -0.04 0.89 0.81 1jplC1 LYS 139 H -0.12 0.64 -1.47 -0.55 8.42 6.91 1jplC1 LYS 139 HA -0.14 0.19 0.74 -0.75 4.32 4.36 1jplC1 LYS 139 HB2 -0.08 0.09 0.22 -0.04 1.87 2.06 1jplC1 LYS 139 HB3 -0.10 -0.07 0.06 -0.04 1.79 1.64 1jplC1 LYS 139 HG2 -0.48 -0.05 -0.13 -0.04 1.46 0.76 1jplC1 LYS 139 HG3 -0.43 0.22 -0.09 -0.04 1.46 1.13 1jplC1 LYS 139 HD2 -0.17 -0.04 -0.14 -0.04 1.69 1.30 1jplC1 LYS 139 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.50 1jplC1 LYS 139 HE2 -0.08 0.06 -0.07 -0.04 2.99 2.85 1jplC1 LYS 139 HE3 -0.14 0.02 -0.32 -0.04 2.99 2.50 1jplC1 ARG 140 H -0.03 0.70 0.34 -0.55 8.46 8.91 1jplC1 ARG 140 HA -0.03 0.05 0.44 -0.75 4.34 4.04 1jplC1 ARG 140 HB2 -0.01 0.06 -0.03 -0.04 1.90 1.89 1jplC1 ARG 140 HB3 -0.01 -0.04 -0.07 -0.04 1.80 1.63 1jplC1 ARG 140 HG2 -0.02 -0.03 0.06 -0.04 1.67 1.63 1jplC1 ARG 140 HG3 -0.02 0.05 0.08 -0.04 1.67 1.74 1jplC1 ARG 140 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1jplC1 ARG 140 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.14 1jplC1 GLN 141 H -0.03 0.13 -0.53 -0.55 8.47 7.50 1jplC1 GLN 141 HA -0.01 0.16 0.71 -0.75 4.36 4.46 1jplC1 GLN 141 HB2 -0.02 0.05 0.01 -0.04 2.15 2.15 1jplC1 GLN 141 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.06 1jplC1 GLN 141 HG2 -0.01 -0.02 -0.17 -0.04 2.40 2.17 1jplC1 GLN 141 HG3 -0.00 -0.00 -0.03 -0.04 2.39 2.31 1jplC1 GLN 141 HE21 -0.00 -0.03 -0.08 -0.04 6.97 6.81 1jplC1 GLN 141 HE22 -0.01 -0.02 -0.22 -0.04 7.69 7.40 1jplC1 GLY 142 H -0.04 0.43 -0.54 -0.55 8.43 7.73 1jplC1 GLY 142 HA2 -0.03 0.12 0.21 -0.51 4.01 3.79 1jplC1 GLY 142 HA3 -0.02 0.02 0.37 -0.51 4.01 3.86 1jplC1 ILE 143 H -0.03 0.15 -0.33 -0.55 8.25 7.49 1jplC1 ILE 143 HA -0.02 0.02 0.45 -0.75 4.18 3.88 1jplC1 ILE 143 HB -0.03 0.06 0.11 -0.04 1.89 1.99 1jplC1 ILE 143 HG12 0.00 -0.03 -0.00 -0.04 1.49 1.42 1jplC1 ILE 143 HG13 0.00 -0.00 0.09 -0.04 1.21 1.26 1jplC1 ILE 143 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1jplC1 ILE 143 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.74 1jplC1 VAL 144 H -0.08 0.50 -0.15 -0.55 8.24 7.97 1jplC1 VAL 144 HA -0.05 0.11 0.81 -0.75 4.13 4.25 1jplC1 VAL 144 HB -0.23 0.02 -0.14 -0.04 2.12 1.73 1jplC1 VAL 144 HG13 -0.10 -0.02 -0.32 -0.04 0.97 0.49 1jplC1 VAL 144 HG23 -0.09 -0.01 -0.19 -0.04 0.95 0.62 1jplC1 GLN 145 H -0.04 0.14 0.02 -0.55 8.47 8.05 1jplC1 GLN 145 HA -0.04 0.11 0.49 -0.75 4.36 4.16 1jplC1 GLN 145 HB2 -0.03 -0.06 0.13 -0.04 2.15 2.15 1jplC1 GLN 145 HB3 -0.02 -0.04 0.01 -0.04 2.02 1.92 1jplC1 GLN 145 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.34 1jplC1 GLN 145 HG3 -0.02 0.15 -0.05 -0.04 2.39 2.42 1jplC1 GLN 145 HE21 -0.01 -0.07 0.03 -0.04 6.97 6.88 1jplC1 GLN 145 HE22 -0.01 0.17 0.03 -0.04 7.69 7.83 1jplC1 SER 146 H -0.04 0.17 0.04 -0.55 8.46 8.08 1jplC1 SER 146 HA -0.05 0.16 0.68 -0.75 4.49 4.53 1jplC1 SER 146 HB2 -0.04 -0.00 0.06 -0.04 3.95 3.93 1jplC1 SER 146 HB3 -0.03 -0.00 -0.13 -0.04 3.93 3.72 1jplC1 ASP 147 H -0.09 0.06 0.07 -0.55 8.40 7.90 1jplC1 ASP 147 HA -0.20 0.11 0.38 -0.75 4.63 4.16 1jplC1 ASP 147 HB2 -0.24 -0.08 0.06 -0.04 2.71 2.40 1jplC1 ASP 147 HB3 -1.14 0.14 0.01 -0.04 2.70 1.66 1jplC1 PRO 148 HA -0.05 0.12 0.72 -0.51 4.44 4.73 1jplC1 PRO 148 HB2 0.00 0.12 0.06 -0.04 2.28 2.41 1jplC1 PRO 148 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.99 1jplC1 PRO 148 HG2 0.04 0.05 -0.06 -0.04 2.03 2.02 1jplC1 PRO 148 HG3 0.03 0.01 -0.16 -0.04 2.03 1.87 1jplC1 PRO 148 HD2 -0.40 0.04 0.17 -0.04 3.68 3.46 1jplC1 PRO 148 HD3 -0.03 0.17 0.13 -0.04 3.65 3.87 1jplC1 PRO 149 HA 0.07 0.07 0.53 -0.51 4.44 4.60 1jplC1 PRO 149 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 1jplC1 PRO 149 HB3 0.02 -0.00 0.07 -0.04 2.02 2.06 1jplC1 PRO 149 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 1jplC1 PRO 149 HG3 0.01 -0.01 0.05 -0.04 2.03 2.04 1jplC1 PRO 149 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 1jplC1 PRO 149 HD3 -0.00 0.13 0.15 -0.04 3.65 3.88 1jplC1 ILE 150 H 0.07 0.15 0.15 -0.55 8.25 8.07 1jplC1 ILE 150 HA 0.04 0.20 0.90 -0.75 4.18 4.56 1jplC1 ILE 150 HB 0.01 0.05 0.08 -0.04 1.89 1.99 1jplC1 ILE 150 HG12 0.08 -0.12 0.01 -0.04 1.49 1.43 1jplC1 ILE 150 HG13 0.02 0.09 -0.23 -0.04 1.21 1.05 1jplC1 ILE 150 HG23 0.13 0.03 -0.28 -0.04 0.93 0.76 1jplC1 ILE 150 HD13 -0.09 0.00 -0.05 -0.04 0.88 0.69 1jplC1 PRO 151 HA 0.02 -0.01 0.45 -0.51 4.44 4.39 1jplC1 PRO 151 HB2 0.03 0.04 -0.01 -0.04 2.28 2.29 1jplC1 PRO 151 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 1jplC1 PRO 151 HG2 0.04 0.04 0.04 -0.04 2.03 2.11 1jplC1 PRO 151 HG3 0.03 0.01 0.04 -0.04 2.03 2.07 1jplC1 PRO 151 HD2 0.01 0.15 0.17 -0.04 3.68 3.96 1jplC1 PRO 151 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 1jplC1 VAL 152 H 0.02 0.15 0.21 -0.55 8.24 8.07 1jplC1 VAL 152 HA 0.01 0.20 0.79 -0.75 4.13 4.37 1jplC1 VAL 152 HB 0.01 -0.07 0.01 -0.04 2.12 2.03 1jplC1 VAL 152 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 1jplC1 VAL 152 HG23 0.02 0.11 -0.28 -0.04 0.95 0.76 1jplC1 ASP 153 H 0.00 0.35 0.19 -0.55 8.40 8.40 1jplC1 ASP 153 HA 0.00 0.15 0.51 -0.75 4.63 4.55 1jplC1 ASP 153 HB2 -0.00 -0.07 0.18 -0.04 2.71 2.77 1jplC1 ASP 153 HB3 -0.00 0.14 -0.05 -0.04 2.70 2.75 1jplC1 ARG 154 H -0.00 0.18 0.13 -0.55 8.46 8.22 1jplC1 ARG 154 HA -0.00 0.15 0.56 -0.75 4.34 4.30 1jplC1 ARG 154 HB2 -0.00 0.01 0.11 -0.04 1.90 1.97 1jplC1 ARG 154 HB3 -0.00 0.06 0.16 -0.04 1.80 1.97 1jplC1 ARG 154 HG2 -0.00 0.05 0.02 -0.04 1.67 1.70 1jplC1 ARG 154 HG3 -0.00 -0.05 0.04 -0.04 1.67 1.62 1jplC1 ARG 154 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.21 1jplC1 ARG 154 HD3 -0.00 0.02 0.03 -0.04 3.22 3.23 1jplC1 THR 155 H -0.00 0.07 -0.40 -0.55 8.28 7.41 1jplC1 THR 155 HA -0.00 0.13 0.56 -0.75 4.39 4.32 1jplC1 THR 155 HB -0.00 0.06 0.17 -0.04 4.32 4.50 1jplC1 THR 155 HG23 -0.01 -0.02 -0.00 -0.04 1.22 1.15 1jplC1 LEU 156 H -0.00 -0.09 -1.32 -0.55 8.37 6.41 1jplC1 LEU 156 HA -0.01 0.15 0.30 -0.75 4.35 4.04 1jplC1 LEU 156 HB2 -0.00 0.00 -0.00 -0.04 1.64 1.59 1jplC1 LEU 156 HB3 -0.01 0.03 0.07 -0.04 1.64 1.69 1jplC1 LEU 156 HG -0.00 -0.01 -0.34 -0.04 1.64 1.24 1jplC1 LEU 156 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 1jplC1 LEU 156 HD23 -0.02 0.03 0.14 -0.04 0.89 1.00