============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 14 0.840 51.677 5.666 31.915 -99.200 -91.000 HIS 15 0.900 44.418 0.707 36.427 -99.200 -91.000 TRP 22 1.040 48.160 8.386 40.730 -99.200 -91.000 TRP6 22 1.020 48.540 9.076 38.504 -99.200 -91.000 TRP 34 1.040 43.759 11.456 42.479 -99.200 -91.000 TRP6 34 1.020 42.205 9.794 41.844 -99.200 -91.000 PHE 41 1.000 53.709 16.427 28.157 -99.200 -91.000 TYR 44 0.840 51.181 18.765 36.132 -99.200 -91.000 TYR 46 0.840 45.946 16.393 33.972 -99.200 -91.000 HIS 62 0.900 27.538 4.289 24.198 -99.200 -91.000 TRP 68 1.040 23.977 7.279 18.436 -99.200 -91.000 TRP6 68 1.020 22.095 8.711 18.275 -99.200 -91.000 TRP 72 1.040 29.166 10.105 23.770 -99.200 -91.000 TRP6 72 1.020 31.151 10.354 25.032 -99.200 -91.000 HIS 84 0.900 39.557 -0.889 11.296 -99.200 -91.000 PHE 85 1.000 47.456 -0.224 11.370 -99.200 -91.000 TYR 94 0.840 41.252 12.636 19.039 -99.200 -91.000 PHE 109 1.000 44.881 16.132 20.469 -99.200 -91.000 PHE 112 1.000 48.412 1.305 17.398 -99.200 -91.000 TYR 114 0.840 46.331 -3.594 21.306 -99.200 -91.000 TYR 118 0.840 43.842 -4.525 33.316 -99.200 -91.000 TRP 131 1.040 48.003 11.638 8.809 -99.200 -91.000 TRP6 131 1.020 47.862 9.342 8.227 -99.200 -91.000 PHE 138 1.000 40.771 21.490 12.832 -99.200 -91.000 TYR 142 0.840 53.334 12.802 20.144 -99.200 -91.000 HIS 144 0.900 54.230 12.732 24.940 -99.200 -91.000 TRP 148 1.040 39.436 6.644 27.981 -99.200 -91.000 TRP6 148 1.020 38.903 8.063 29.795 -99.200 -91.000 PHE 149 1.000 44.104 -0.110 32.394 -99.200 -91.000 TYR 165 0.840 45.979 5.426 34.489 -99.200 -91.000 PHE 190 1.000 35.585 10.614 28.210 -99.200 -91.000 TYR 191 0.840 35.208 9.624 34.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jssA1 ALA 24 HA -0.15 0.06 0.17 -0.75 4.34 3.66 1jssA1 ALA 24 HB3 -0.18 -0.03 0.12 -0.04 1.41 1.28 1jssA1 SER 25 H -0.12 0.20 0.12 -0.55 8.46 8.12 1jssA1 SER 25 HA -0.11 0.13 0.56 -0.75 4.49 4.33 1jssA1 SER 25 HB2 -0.06 0.00 0.15 -0.04 3.95 4.00 1jssA1 SER 25 HB3 -0.06 0.06 0.11 -0.04 3.93 4.00 1jssA1 ILE 26 H -0.23 0.14 -0.48 -0.55 8.25 7.14 1jssA1 ILE 26 HA -0.14 0.07 0.39 -0.75 4.18 3.75 1jssA1 ILE 26 HB -0.54 0.10 -0.02 -0.04 1.89 1.39 1jssA1 ILE 26 HG12 -0.15 0.03 0.03 -0.04 1.49 1.35 1jssA1 ILE 26 HG13 -0.20 -0.13 0.04 -0.04 1.21 0.87 1jssA1 ILE 26 HG23 -0.25 0.01 -0.08 -0.04 0.93 0.58 1jssA1 ILE 26 HD13 -0.24 0.04 0.01 -0.04 0.88 0.65 1jssA1 SER 27 H -0.28 0.36 -0.37 -0.55 8.46 7.62 1jssA1 SER 27 HA -0.03 0.07 0.34 -0.75 4.49 4.12 1jssA1 SER 27 HB2 -1.74 0.01 -0.00 -0.04 3.95 2.18 1jssA1 SER 27 HB3 -0.24 0.08 0.05 -0.04 3.93 3.78 1jssA1 THR 28 H -0.12 0.24 -0.28 -0.55 8.28 7.57 1jssA1 THR 28 HA 0.05 0.09 0.45 -0.75 4.39 4.22 1jssA1 THR 28 HB -0.03 0.14 0.14 -0.04 4.32 4.53 1jssA1 THR 28 HG23 0.02 -0.00 -0.06 -0.04 1.22 1.14 1jssA1 LYS 29 H -0.05 0.33 -0.20 -0.55 8.42 7.95 1jssA1 LYS 29 HA -0.01 0.05 0.44 -0.75 4.32 4.05 1jssA1 LYS 29 HB2 -0.04 0.12 0.12 -0.04 1.87 2.03 1jssA1 LYS 29 HB3 -0.02 -0.00 0.03 -0.04 1.79 1.75 1jssA1 LYS 29 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.38 1jssA1 LYS 29 HG3 -0.04 0.16 0.07 -0.04 1.46 1.61 1jssA1 LYS 29 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.55 1jssA1 LYS 29 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.62 1jssA1 LYS 29 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 1jssA1 LYS 29 HE3 -0.04 -0.04 -0.10 -0.04 2.99 2.77 1jssA1 LEU 30 H 0.00 0.58 -0.09 -0.55 8.37 8.31 1jssA1 LEU 30 HA 0.02 0.03 0.40 -0.75 4.35 4.04 1jssA1 LEU 30 HB2 0.08 0.17 0.09 -0.04 1.64 1.94 1jssA1 LEU 30 HB3 0.17 0.06 -0.03 -0.04 1.64 1.80 1jssA1 LEU 30 HG 0.11 -0.00 -0.08 -0.04 1.64 1.63 1jssA1 LEU 30 HD13 0.32 -0.04 -0.23 -0.04 0.93 0.94 1jssA1 LEU 30 HD23 0.07 0.02 -0.01 -0.04 0.89 0.93 1jssA1 GLN 31 H 0.11 0.47 -0.31 -0.55 8.47 8.19 1jssA1 GLN 31 HA 0.07 0.02 0.36 -0.75 4.36 4.05 1jssA1 GLN 31 HB2 0.31 0.03 0.08 -0.04 2.15 2.53 1jssA1 GLN 31 HB3 0.15 0.13 0.18 -0.04 2.02 2.44 1jssA1 GLN 31 HG2 0.12 -0.01 -0.30 -0.04 2.40 2.17 1jssA1 GLN 31 HG3 0.11 -0.03 -0.05 -0.04 2.39 2.37 1jssA1 GLN 31 HE21 0.17 -0.04 -0.02 -0.04 6.97 7.04 1jssA1 GLN 31 HE22 0.15 0.04 0.05 -0.04 7.69 7.89 1jssA1 ASN 32 H 0.04 0.51 -0.14 -0.55 8.53 8.39 1jssA1 ASN 32 HA 0.05 0.01 0.41 -0.75 4.76 4.47 1jssA1 ASN 32 HB2 0.00 0.07 0.14 -0.04 2.88 3.05 1jssA1 ASN 32 HB3 0.01 -0.04 0.01 -0.04 2.79 2.72 1jssA1 ASN 32 HD21 0.03 -0.09 -0.03 -0.04 7.03 6.91 1jssA1 ASN 32 HD22 0.02 -0.04 -0.10 -0.04 7.74 7.58 1jssA1 THR 33 H -0.05 0.55 -0.28 -0.55 8.28 7.95 1jssA1 THR 33 HA -0.20 0.01 0.43 -0.75 4.39 3.88 1jssA1 THR 33 HB -0.15 0.14 0.18 -0.04 4.32 4.44 1jssA1 THR 33 HG23 -0.55 -0.02 -0.10 -0.04 1.22 0.51 1jssA1 LEU 34 H -0.12 0.53 -0.16 -0.55 8.37 8.08 1jssA1 LEU 34 HA -0.29 0.02 0.37 -0.75 4.35 3.70 1jssA1 LEU 34 HB2 -0.04 0.14 0.08 -0.04 1.64 1.78 1jssA1 LEU 34 HB3 0.07 -0.03 -0.13 -0.04 1.64 1.51 1jssA1 LEU 34 HG -0.02 -0.04 -0.16 -0.04 1.64 1.37 1jssA1 LEU 34 HD13 0.00 0.04 -0.05 -0.04 0.93 0.88 1jssA1 LEU 34 HD23 0.15 -0.04 -0.25 -0.04 0.89 0.71 1jssA1 ILE 35 H 0.04 0.46 -0.23 -0.55 8.25 7.97 1jssA1 ILE 35 HA 0.17 0.04 0.39 -0.75 4.18 4.02 1jssA1 ILE 35 HB 0.10 0.08 0.08 -0.04 1.89 2.10 1jssA1 ILE 35 HG12 0.30 -0.06 -0.03 -0.04 1.49 1.66 1jssA1 ILE 35 HG13 0.16 0.24 0.04 -0.04 1.21 1.62 1jssA1 ILE 35 HG23 0.21 -0.02 -0.09 -0.04 0.93 0.98 1jssA1 ILE 35 HD13 0.22 -0.03 -0.10 -0.04 0.88 0.92 1jssA1 GLN 36 H -0.05 0.40 -0.40 -0.55 8.47 7.87 1jssA1 GLN 36 HA 0.01 -0.01 0.36 -0.75 4.36 3.97 1jssA1 GLN 36 HB2 -0.04 0.03 0.13 -0.04 2.15 2.23 1jssA1 GLN 36 HB3 -0.17 0.36 0.28 -0.04 2.02 2.45 1jssA1 GLN 36 HG2 0.04 -0.00 -0.16 -0.04 2.40 2.23 1jssA1 GLN 36 HG3 0.01 -0.06 -0.02 -0.04 2.39 2.28 1jssA1 GLN 36 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 1jssA1 GLN 36 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1jssA1 TYR 37 H -0.17 0.50 -0.04 -0.55 8.29 8.03 1jssA1 TYR 37 HA -0.06 -0.01 0.36 -0.75 4.56 4.10 1jssA1 TYR 37 HB2 -0.50 0.12 0.06 -0.04 3.06 2.70 1jssA1 TYR 37 HB3 -0.55 -0.02 -0.06 -0.04 2.98 2.31 1jssA1 TYR 37 HD2 -0.06 -0.03 -0.09 -0.04 7.15 6.94 1jssA1 TYR 37 HE2 0.05 0.05 -0.11 -0.04 6.85 6.80 1jssA1 HIS 38 H -0.02 0.47 -0.44 -0.55 8.41 7.88 1jssA1 HIS 38 HA 0.02 0.02 0.34 -0.75 4.63 4.26 1jssA1 HIS 38 HB2 -0.50 0.12 0.09 -0.04 3.26 2.93 1jssA1 HIS 38 HB3 -0.33 0.08 0.02 -0.04 3.20 2.92 1jssA1 HIS 38 HD2 -0.54 -0.04 -0.05 -0.04 6.97 6.30 1jssA1 HIS 38 HE1 -0.07 -0.04 -0.03 -0.04 7.75 7.58 1jssA1 SER 39 H 0.04 0.37 -0.76 -0.55 8.46 7.57 1jssA1 SER 39 HA -0.04 0.06 0.64 -0.75 4.49 4.39 1jssA1 SER 39 HB2 0.00 -0.13 0.06 -0.04 3.95 3.84 1jssA1 SER 39 HB3 0.02 0.06 0.04 -0.04 3.93 4.02 1jssA1 ILE 40 H 0.10 0.34 -0.14 -0.55 8.25 7.99 1jssA1 ILE 40 HA -0.03 -0.08 0.40 -0.75 4.18 3.72 1jssA1 ILE 40 HB 0.29 0.16 0.11 -0.04 1.89 2.40 1jssA1 ILE 40 HG12 -0.06 -0.07 0.02 -0.04 1.49 1.35 1jssA1 ILE 40 HG13 0.08 0.13 0.15 -0.04 1.21 1.53 1jssA1 ILE 40 HG23 -0.52 -0.02 -0.19 -0.04 0.93 0.16 1jssA1 ILE 40 HD13 -0.12 -0.02 -0.02 -0.04 0.88 0.68 1jssA1 GLU 41 H -0.03 0.04 0.21 -0.55 8.60 8.27 1jssA1 GLU 41 HA 0.06 0.26 0.78 -0.75 4.29 4.64 1jssA1 GLU 41 HB2 -0.03 -0.05 0.14 -0.04 2.09 2.11 1jssA1 GLU 41 HB3 -0.02 -0.10 0.09 -0.04 1.99 1.92 1jssA1 GLU 41 HG2 -0.02 0.28 0.04 -0.04 2.34 2.60 1jssA1 GLU 41 HG3 -0.02 -0.07 0.04 -0.04 2.34 2.25 1jssA1 GLU 42 H 0.01 0.18 0.12 -0.55 8.60 8.36 1jssA1 GLU 42 HA 0.20 0.06 0.30 -0.75 4.29 4.10 1jssA1 GLU 42 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 1jssA1 GLU 42 HB3 -0.07 0.05 0.02 -0.04 1.99 1.95 1jssA1 GLU 42 HG2 -0.19 0.05 0.10 -0.04 2.34 2.26 1jssA1 GLU 42 HG3 -0.07 -0.01 0.10 -0.04 2.34 2.31 1jssA1 ASP 43 H -0.02 0.01 -0.31 -0.55 8.40 7.53 1jssA1 ASP 43 HA -0.02 0.01 0.33 -0.75 4.63 4.19 1jssA1 ASP 43 HB2 -0.07 0.02 0.05 -0.04 2.71 2.66 1jssA1 ASP 43 HB3 -0.05 0.01 0.02 -0.04 2.70 2.64 1jssA1 GLU 44 H -0.20 0.42 -0.23 -0.55 8.60 8.04 1jssA1 GLU 44 HA -0.18 0.09 0.62 -0.75 4.29 4.06 1jssA1 GLU 44 HB2 -0.58 0.05 -0.03 -0.04 2.09 1.49 1jssA1 GLU 44 HB3 -0.48 -0.02 0.05 -0.04 1.99 1.50 1jssA1 GLU 44 HG2 -0.18 -0.00 -0.01 -0.04 2.34 2.11 1jssA1 GLU 44 HG3 -0.18 -0.06 -0.01 -0.04 2.34 2.04 1jssA1 TRP 45 H -0.08 0.58 -0.12 -0.55 7.97 7.80 1jssA1 TRP 45 HA -0.07 0.15 0.67 -0.75 4.62 4.61 1jssA1 TRP 45 HB2 -0.54 0.01 0.05 -0.04 3.23 2.70 1jssA1 TRP 45 HB3 -0.29 -0.10 -0.08 -0.04 3.23 2.72 1jssA1 TRP 45 HD1 -0.36 -0.15 -0.33 -0.04 7.22 6.33 1jssA1 TRP 45 HE1 -0.12 0.35 -0.26 -0.04 10.20 10.13 1jssA1 TRP 45 HE3 -0.00 -0.02 -0.31 -0.04 7.59 7.21 1jssA1 TRP 45 HZ2 0.10 0.15 -0.10 -0.04 7.44 7.55 1jssA1 TRP 45 HZ3 -0.01 0.14 -0.29 -0.04 7.13 6.92 1jssA1 TRP 45 HH2 0.06 -0.03 -0.22 -0.04 7.19 6.95 1jssA1 ARG 46 H 0.29 0.52 0.37 -0.55 8.46 9.08 1jssA1 ARG 46 HA 0.18 0.13 0.89 -0.75 4.34 4.79 1jssA1 ARG 46 HB2 0.03 -0.03 0.17 -0.04 1.90 2.03 1jssA1 ARG 46 HB3 0.05 -0.00 0.07 -0.04 1.80 1.88 1jssA1 ARG 46 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.63 1jssA1 ARG 46 HG3 0.02 0.11 -0.04 -0.04 1.67 1.72 1jssA1 ARG 46 HD2 -0.06 0.01 0.02 -0.04 3.22 3.15 1jssA1 ARG 46 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.11 1jssA1 VAL 47 H 0.24 0.12 0.14 -0.55 8.24 8.19 1jssA1 VAL 47 HA -0.04 0.07 0.48 -0.75 4.13 3.88 1jssA1 VAL 47 HB 0.03 -0.01 0.10 -0.04 2.12 2.20 1jssA1 VAL 47 HG13 -0.18 0.00 -0.12 -0.04 0.97 0.64 1jssA1 VAL 47 HG23 0.12 0.01 0.04 -0.04 0.95 1.08 1jssA1 ALA 48 H -0.15 0.77 0.58 -0.55 8.40 9.05 1jssA1 ALA 48 HA -0.01 0.16 0.91 -0.75 4.34 4.65 1jssA1 ALA 48 HB3 0.07 -0.01 -0.11 -0.04 1.41 1.31 1jssA1 LYS 49 H -0.19 0.30 0.33 -0.55 8.42 8.31 1jssA1 LYS 49 HA -0.08 0.06 0.43 -0.75 4.32 3.98 1jssA1 LYS 49 HB2 -0.03 0.20 -0.10 -0.04 1.87 1.89 1jssA1 LYS 49 HB3 -0.09 -0.05 -0.04 -0.04 1.79 1.57 1jssA1 LYS 49 HG2 -0.08 -0.00 -0.28 -0.04 1.46 1.05 1jssA1 LYS 49 HG3 -0.04 0.02 0.04 -0.04 1.46 1.44 1jssA1 LYS 49 HD2 -0.02 0.00 -0.22 -0.04 1.69 1.41 1jssA1 LYS 49 HD3 -0.04 -0.03 -0.13 -0.04 1.68 1.43 1jssA1 LYS 49 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1jssA1 LYS 49 HE3 -0.03 0.00 -0.08 -0.04 2.99 2.85 1jssA1 LYS 50 H -0.10 0.22 0.14 -0.55 8.42 8.13 1jssA1 LYS 50 HA -0.22 0.18 1.12 -0.75 4.32 4.64 1jssA1 LYS 50 HB2 -0.09 -0.02 0.18 -0.04 1.87 1.91 1jssA1 LYS 50 HB3 -0.12 0.09 0.08 -0.04 1.79 1.80 1jssA1 LYS 50 HG2 -0.21 0.02 -0.10 -0.04 1.46 1.13 1jssA1 LYS 50 HG3 -0.11 -0.05 -0.07 -0.04 1.46 1.19 1jssA1 LYS 50 HD2 -0.06 0.01 0.00 -0.04 1.69 1.60 1jssA1 LYS 50 HD3 -0.08 0.03 0.00 -0.04 1.68 1.59 1jssA1 LYS 50 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1jssA1 LYS 50 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.83 1jssA1 ALA 51 H -0.16 0.75 0.35 -0.55 8.40 8.79 1jssA1 ALA 51 HA -0.06 0.18 0.91 -0.75 4.34 4.61 1jssA1 ALA 51 HB3 -0.08 -0.02 0.07 -0.04 1.41 1.33 1jssA1 LYS 52 H -0.04 0.12 0.14 -0.55 8.42 8.09 1jssA1 LYS 52 HA -0.04 0.06 0.37 -0.75 4.32 3.96 1jssA1 LYS 52 HB2 -0.03 -0.06 0.12 -0.04 1.87 1.86 1jssA1 LYS 52 HB3 -0.02 0.05 0.06 -0.04 1.79 1.83 1jssA1 LYS 52 HG2 -0.02 -0.05 0.15 -0.04 1.46 1.50 1jssA1 LYS 52 HG3 -0.02 0.05 0.06 -0.04 1.46 1.51 1jssA1 LYS 52 HD2 -0.02 0.03 0.06 -0.04 1.69 1.72 1jssA1 LYS 52 HD3 -0.03 -0.02 0.08 -0.04 1.68 1.66 1jssA1 LYS 52 HE2 -0.02 -0.01 0.06 -0.04 2.99 2.98 1jssA1 LYS 52 HE3 -0.01 0.02 0.04 -0.04 2.99 2.99 1jssA1 ASP 53 H -0.05 0.06 -0.17 -0.55 8.40 7.69 1jssA1 ASP 53 HA -0.05 0.23 0.78 -0.75 4.63 4.82 1jssA1 ASP 53 HB2 -0.02 -0.00 -0.12 -0.04 2.71 2.52 1jssA1 ASP 53 HB3 -0.01 0.02 0.17 -0.04 2.70 2.84 1jssA1 VAL 54 H -0.14 0.42 -0.13 -0.55 8.24 7.84 1jssA1 VAL 54 HA -0.30 0.34 0.85 -0.75 4.13 4.28 1jssA1 VAL 54 HB -0.23 -0.13 -0.00 -0.04 2.12 1.71 1jssA1 VAL 54 HG13 -0.75 0.02 -0.16 -0.04 0.97 0.04 1jssA1 VAL 54 HG23 -0.19 -0.03 -0.27 -0.04 0.95 0.42 1jssA1 THR 55 H -0.37 0.53 0.38 -0.55 8.28 8.27 1jssA1 THR 55 HA -0.47 0.19 1.21 -0.75 4.39 4.57 1jssA1 THR 55 HB -1.16 -0.02 0.11 -0.04 4.32 3.21 1jssA1 THR 55 HG23 -1.14 0.00 -0.00 -0.04 1.22 0.04 1jssA1 VAL 56 H -0.52 0.68 0.44 -0.55 8.24 8.28 1jssA1 VAL 56 HA -0.24 0.36 1.28 -0.75 4.13 4.78 1jssA1 VAL 56 HB -0.12 -0.10 0.17 -0.04 2.12 2.03 1jssA1 VAL 56 HG13 0.12 0.02 -0.02 -0.04 0.97 1.06 1jssA1 VAL 56 HG23 -0.13 0.00 -0.14 -0.04 0.95 0.64 1jssA1 TRP 57 H 0.18 0.83 0.47 -0.55 7.97 8.90 1jssA1 TRP 57 HA -0.00 0.17 1.00 -0.75 4.62 5.03 1jssA1 TRP 57 HB2 -0.31 -0.02 -0.01 -0.04 3.23 2.85 1jssA1 TRP 57 HB3 0.18 -0.01 -0.01 -0.04 3.23 3.35 1jssA1 TRP 57 HD1 0.06 -0.03 -0.57 -0.04 7.22 6.65 1jssA1 TRP 57 HE1 0.01 -0.00 -0.11 -0.04 10.20 10.05 1jssA1 TRP 57 HE3 -0.39 0.06 -0.26 -0.04 7.59 6.95 1jssA1 TRP 57 HZ2 -0.05 -0.01 -0.07 -0.04 7.44 7.26 1jssA1 TRP 57 HZ3 -0.23 -0.00 -0.20 -0.04 7.13 6.66 1jssA1 TRP 57 HH2 -0.10 -0.01 -0.07 -0.04 7.19 6.97 1jssA1 ARG 58 H 0.28 0.54 0.39 -0.55 8.46 9.11 1jssA1 ARG 58 HA 0.06 0.27 0.86 -0.75 4.34 4.78 1jssA1 ARG 58 HB2 -0.92 -0.04 0.09 -0.04 1.90 1.00 1jssA1 ARG 58 HB3 -0.71 -0.01 -0.17 -0.04 1.80 0.87 1jssA1 ARG 58 HG2 -0.28 0.08 -0.05 -0.04 1.67 1.38 1jssA1 ARG 58 HG3 -0.73 -0.00 -0.26 -0.04 1.67 0.64 1jssA1 ARG 58 HD2 -1.75 -0.04 -0.09 -0.04 3.22 1.30 1jssA1 ARG 58 HD3 -0.72 -0.02 -0.08 -0.04 3.22 2.35 1jssA1 LYS 59 H -0.01 0.46 0.37 -0.55 8.42 8.69 1jssA1 LYS 59 HA -0.07 0.13 0.67 -0.75 4.32 4.29 1jssA1 LYS 59 HB2 -0.31 0.07 0.14 -0.04 1.87 1.72 1jssA1 LYS 59 HB3 -0.41 0.08 -0.11 -0.04 1.79 1.31 1jssA1 LYS 59 HG2 -0.65 -0.04 -0.14 -0.04 1.46 0.60 1jssA1 LYS 59 HG3 -0.16 -0.10 -0.13 -0.04 1.46 1.03 1jssA1 LYS 59 HD2 -0.48 -0.08 -0.09 -0.04 1.69 1.00 1jssA1 LYS 59 HD3 -0.36 0.11 -0.07 -0.04 1.68 1.32 1jssA1 LYS 59 HE2 -0.91 0.13 -0.14 -0.04 2.99 2.03 1jssA1 LYS 59 HE3 -1.98 -0.02 -0.18 -0.04 2.99 0.77 1jssA1 PRO 60 HA 0.05 0.07 0.58 -0.51 4.44 4.63 1jssA1 PRO 60 HB2 -0.06 0.01 0.08 -0.04 2.28 2.26 1jssA1 PRO 60 HB3 -0.07 0.04 0.13 -0.04 2.02 2.08 1jssA1 PRO 60 HG2 -0.01 0.03 0.10 -0.04 2.03 2.12 1jssA1 PRO 60 HG3 0.11 0.01 0.09 -0.04 2.03 2.21 1jssA1 PRO 60 HD2 -0.08 0.14 0.23 -0.04 3.68 3.93 1jssA1 PRO 60 HD3 0.01 0.14 0.24 -0.04 3.65 4.00 1jssA1 SER 61 H -0.16 0.65 0.53 -0.55 8.46 8.93 1jssA1 SER 61 HA -0.05 0.10 0.65 -0.75 4.49 4.44 1jssA1 SER 61 HB2 0.06 0.03 -0.28 -0.04 3.95 3.72 1jssA1 SER 61 HB3 -0.33 0.16 0.04 -0.04 3.93 3.75 1jssA1 GLU 62 H -0.02 0.18 0.13 -0.55 8.60 8.35 1jssA1 GLU 62 HA -0.04 0.23 0.84 -0.75 4.29 4.56 1jssA1 GLU 62 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 1jssA1 GLU 62 HB3 -0.00 -0.00 0.18 -0.04 1.99 2.13 1jssA1 GLU 62 HG2 -0.05 0.03 -0.05 -0.04 2.34 2.23 1jssA1 GLU 62 HG3 -0.06 0.07 -0.07 -0.04 2.34 2.24 1jssA1 GLU 63 H 0.00 -0.06 -0.36 -0.55 8.60 7.64 1jssA1 GLU 63 HA 0.00 0.23 0.91 -0.75 4.29 4.68 1jssA1 GLU 63 HB2 -0.00 -0.01 -0.00 -0.04 2.09 2.04 1jssA1 GLU 63 HB3 -0.22 0.01 0.04 -0.04 1.99 1.78 1jssA1 GLU 63 HG2 0.12 -0.14 -0.18 -0.04 2.34 2.10 1jssA1 GLU 63 HG3 0.20 0.05 -0.01 -0.04 2.34 2.54 1jssA1 PHE 64 H -0.02 0.13 0.02 -0.55 8.34 7.92 1jssA1 PHE 64 HA -0.08 0.14 0.41 -0.75 4.62 4.34 1jssA1 PHE 64 HB2 0.02 -0.03 0.10 -0.04 3.15 3.19 1jssA1 PHE 64 HB3 -0.32 0.12 -0.32 -0.04 3.06 2.50 1jssA1 PHE 64 HD2 -0.06 -0.07 -0.19 -0.04 7.28 6.93 1jssA1 PHE 64 HE2 0.14 0.06 -0.18 -0.04 7.38 7.36 1jssA1 PHE 64 HZ 0.18 0.15 -0.09 -0.04 7.32 7.52 1jssA1 ASN 65 H 0.05 0.16 0.07 -0.55 8.53 8.26 1jssA1 ASN 65 HA -0.29 0.16 0.61 -0.75 4.76 4.49 1jssA1 ASN 65 HB2 -0.07 0.01 0.13 -0.04 2.88 2.91 1jssA1 ASN 65 HB3 -0.01 -0.01 0.23 -0.04 2.79 2.96 1jssA1 ASN 65 HD21 -0.05 -0.02 0.06 -0.04 7.03 6.97 1jssA1 ASN 65 HD22 -0.01 -0.00 0.11 -0.04 7.74 7.79 1jssA1 GLY 66 H -0.90 0.63 0.20 -0.55 8.43 7.81 1jssA1 GLY 66 HA2 -0.53 0.07 0.46 -0.51 4.01 3.50 1jssA1 GLY 66 HA3 -0.92 0.05 0.31 -0.51 4.01 2.93 1jssA1 TYR 67 H 0.11 0.18 0.16 -0.55 8.29 8.19 1jssA1 TYR 67 HA -0.11 0.20 1.17 -0.75 4.56 5.06 1jssA1 TYR 67 HB2 -0.07 -0.03 -0.01 -0.04 3.06 2.91 1jssA1 TYR 67 HB3 -0.32 0.08 0.02 -0.04 2.98 2.73 1jssA1 TYR 67 HD2 0.00 0.02 -0.30 -0.04 7.15 6.83 1jssA1 TYR 67 HE2 -0.00 0.00 -0.08 -0.04 6.85 6.73 1jssA1 LEU 68 H 0.12 0.67 0.33 -0.55 8.37 8.94 1jssA1 LEU 68 HA 0.24 0.13 0.84 -0.75 4.35 4.81 1jssA1 LEU 68 HB2 0.01 -0.09 0.03 -0.04 1.64 1.55 1jssA1 LEU 68 HB3 0.06 0.06 0.10 -0.04 1.64 1.81 1jssA1 LEU 68 HG 0.38 0.04 -0.32 -0.04 1.64 1.70 1jssA1 LEU 68 HD13 0.04 0.00 -0.11 -0.04 0.93 0.82 1jssA1 LEU 68 HD23 -0.51 -0.01 -0.07 -0.04 0.89 0.25 1jssA1 TYR 69 H 0.35 0.78 0.38 -0.55 8.29 9.25 1jssA1 TYR 69 HA 0.20 0.24 1.19 -0.75 4.56 5.43 1jssA1 TYR 69 HB2 0.06 -0.03 0.20 -0.04 3.06 3.24 1jssA1 TYR 69 HB3 0.02 0.04 0.03 -0.04 2.98 3.03 1jssA1 TYR 69 HD2 0.11 0.10 -0.07 -0.04 7.15 7.25 1jssA1 TYR 69 HE2 0.15 -0.02 -0.09 -0.04 6.85 6.85 1jssA1 LYS 70 H 0.06 0.70 0.36 -0.55 8.42 8.98 1jssA1 LYS 70 HA -0.43 0.38 1.13 -0.75 4.32 4.65 1jssA1 LYS 70 HB2 -1.70 0.02 -0.11 -0.04 1.87 0.04 1jssA1 LYS 70 HB3 -0.73 -0.14 0.04 -0.04 1.79 0.92 1jssA1 LYS 70 HG2 -0.29 -0.01 -0.18 -0.04 1.46 0.94 1jssA1 LYS 70 HG3 -0.87 0.07 0.02 -0.04 1.46 0.64 1jssA1 LYS 70 HD2 -1.71 0.06 -0.11 -0.04 1.69 -0.10 1jssA1 LYS 70 HD3 -1.81 -0.09 -0.12 -0.04 1.68 -0.38 1jssA1 LYS 70 HE2 -0.44 -0.05 -0.11 -0.04 2.99 2.35 1jssA1 LYS 70 HE3 -0.23 0.05 -0.07 -0.04 2.99 2.70 1jssA1 ALA 71 H -0.23 0.63 0.44 -0.55 8.40 8.70 1jssA1 ALA 71 HA -0.06 0.33 1.08 -0.75 4.34 4.94 1jssA1 ALA 71 HB3 0.09 -0.03 0.01 -0.04 1.41 1.44 1jssA1 GLN 72 H -0.17 0.40 0.38 -0.55 8.47 8.54 1jssA1 GLN 72 HA 0.23 0.39 0.94 -0.75 4.36 5.16 1jssA1 GLN 72 HB2 0.18 0.07 -0.12 -0.04 2.15 2.25 1jssA1 GLN 72 HB3 0.32 -0.06 0.03 -0.04 2.02 2.27 1jssA1 GLN 72 HG2 0.13 -0.05 -0.26 -0.04 2.40 2.19 1jssA1 GLN 72 HG3 0.16 0.05 -0.02 -0.04 2.39 2.54 1jssA1 GLN 72 HE21 0.02 0.00 -0.06 -0.04 6.97 6.89 1jssA1 GLN 72 HE22 0.09 0.05 -0.04 -0.04 7.69 7.75 1jssA1 GLY 73 H 0.26 0.54 0.37 -0.55 8.43 9.05 1jssA1 GLY 73 HA2 0.03 0.04 0.62 -0.51 4.01 4.19 1jssA1 GLY 73 HA3 0.04 0.16 0.50 -0.51 4.01 4.20 1jssA1 VAL 74 H 0.05 0.20 0.26 -0.55 8.24 8.20 1jssA1 VAL 74 HA 0.07 0.18 0.92 -0.75 4.13 4.54 1jssA1 VAL 74 HB 0.04 -0.05 0.11 -0.04 2.12 2.17 1jssA1 VAL 74 HG13 0.01 0.00 0.05 -0.04 0.97 1.00 1jssA1 VAL 74 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 1jssA1 MET 75 H 0.01 0.61 0.43 -0.55 8.47 8.98 1jssA1 MET 75 HA -0.05 0.16 0.86 -0.75 4.52 4.74 1jssA1 MET 75 HB2 -0.07 -0.01 0.05 -0.04 2.15 2.08 1jssA1 MET 75 HB3 -0.14 0.03 -0.06 -0.04 2.03 1.82 1jssA1 MET 75 HG2 0.00 0.00 -0.14 -0.04 2.63 2.46 1jssA1 MET 75 HG3 -0.13 -0.01 -0.13 -0.04 2.56 2.24 1jssA1 MET 75 HE3 -0.28 -0.00 -0.11 -0.04 2.10 1.66 1jssA1 ASP 76 H -0.08 0.21 0.07 -0.55 8.40 8.04 1jssA1 ASP 76 HA -0.05 0.08 0.70 -0.75 4.63 4.61 1jssA1 ASP 76 HB2 -0.08 0.04 0.21 -0.04 2.71 2.84 1jssA1 ASP 76 HB3 -0.06 0.02 0.16 -0.04 2.70 2.77 1jssA1 ASP 77 H -0.07 0.52 0.05 -0.55 8.40 8.36 1jssA1 ASP 77 HA -0.08 0.09 0.45 -0.75 4.63 4.33 1jssA1 ASP 77 HB2 -0.16 0.09 -0.46 -0.04 2.71 2.14 1jssA1 ASP 77 HB3 -0.16 -0.02 -0.22 -0.04 2.70 2.26 1jssA1 VAL 78 H -0.07 0.07 0.09 -0.55 8.24 7.79 1jssA1 VAL 78 HA -0.03 0.27 0.42 -0.75 4.13 4.04 1jssA1 VAL 78 HB -0.03 0.10 0.09 -0.04 2.12 2.23 1jssA1 VAL 78 HG13 -0.04 -0.06 -0.10 -0.04 0.97 0.73 1jssA1 VAL 78 HG23 -0.01 0.01 0.10 -0.04 0.95 1.00 1jssA1 VAL 79 H -0.01 0.23 0.07 -0.55 8.24 7.99 1jssA1 VAL 79 HA -0.01 0.09 0.23 -0.75 4.13 3.68 1jssA1 VAL 79 HB 0.01 -0.04 0.14 -0.04 2.12 2.19 1jssA1 VAL 79 HG13 0.03 0.01 -0.19 -0.04 0.97 0.77 1jssA1 VAL 79 HG23 0.03 0.04 -0.09 -0.04 0.95 0.89 1jssA1 ASN 80 H -0.01 0.14 -0.07 -0.55 8.53 8.04 1jssA1 ASN 80 HA -0.00 0.07 0.30 -0.75 4.76 4.37 1jssA1 ASN 80 HB2 -0.01 -0.04 0.01 -0.04 2.88 2.80 1jssA1 ASN 80 HB3 0.00 0.06 -0.07 -0.04 2.79 2.75 1jssA1 ASN 80 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 1jssA1 ASN 80 HD22 0.00 0.02 -0.02 -0.04 7.74 7.71 1jssA1 ASN 81 H -0.04 0.08 -0.40 -0.55 8.53 7.62 1jssA1 ASN 81 HA 0.02 0.08 0.37 -0.75 4.76 4.47 1jssA1 ASN 81 HB2 -0.06 -0.08 0.04 -0.04 2.88 2.73 1jssA1 ASN 81 HB3 -0.13 0.09 -0.01 -0.04 2.79 2.70 1jssA1 ASN 81 HD21 -0.22 0.10 -0.00 -0.04 7.03 6.87 1jssA1 ASN 81 HD22 -0.17 -0.05 -0.01 -0.04 7.74 7.46 1jssA1 VAL 82 H -0.10 0.41 -0.20 -0.55 8.24 7.80 1jssA1 VAL 82 HA -0.29 0.08 0.34 -0.75 4.13 3.51 1jssA1 VAL 82 HB -0.09 0.06 0.03 -0.04 2.12 2.08 1jssA1 VAL 82 HG13 -0.20 -0.01 -0.24 -0.04 0.97 0.48 1jssA1 VAL 82 HG23 -0.16 0.04 -0.22 -0.04 0.95 0.57 1jssA1 ILE 83 H -0.04 0.58 -0.09 -0.55 8.25 8.15 1jssA1 ILE 83 HA -0.05 0.06 0.36 -0.75 4.18 3.80 1jssA1 ILE 83 HB -0.01 0.05 -0.03 -0.04 1.89 1.86 1jssA1 ILE 83 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.41 1jssA1 ILE 83 HG13 0.01 -0.05 -0.12 -0.04 1.21 1.01 1jssA1 ILE 83 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.70 1jssA1 ILE 83 HD13 0.02 0.01 -0.17 -0.04 0.88 0.70 1jssA1 ASP 84 H 0.02 0.48 -0.28 -0.55 8.40 8.07 1jssA1 ASP 84 HA 0.02 0.03 0.40 -0.75 4.63 4.33 1jssA1 ASP 84 HB2 0.09 0.08 0.08 -0.04 2.71 2.92 1jssA1 ASP 84 HB3 0.03 -0.04 -0.02 -0.04 2.70 2.63 1jssA1 HIS 85 H 0.14 0.25 -0.55 -0.55 8.41 7.70 1jssA1 HIS 85 HA 0.11 0.05 0.46 -0.75 4.63 4.49 1jssA1 HIS 85 HB2 -0.25 0.16 0.05 -0.04 3.26 3.18 1jssA1 HIS 85 HB3 -0.31 -0.06 -0.08 -0.04 3.20 2.71 1jssA1 HIS 85 HD2 -0.44 -0.05 -0.21 -0.04 6.97 6.23 1jssA1 HIS 85 HE1 -0.13 -0.08 -0.05 -0.04 7.75 7.44 1jssA1 ILE 86 H 0.04 0.12 -0.32 -0.55 8.25 7.54 1jssA1 ILE 86 HA 0.25 0.06 0.54 -0.75 4.18 4.28 1jssA1 ILE 86 HB -0.06 0.02 0.08 -0.04 1.89 1.89 1jssA1 ILE 86 HG12 -0.11 -0.04 -0.08 -0.04 1.49 1.22 1jssA1 ILE 86 HG13 -0.20 0.21 -0.06 -0.04 1.21 1.11 1jssA1 ILE 86 HG23 -0.13 -0.03 -0.17 -0.04 0.93 0.55 1jssA1 ILE 86 HD13 -0.57 -0.04 -0.16 -0.04 0.88 0.06 1jssA1 ARG 87 H 0.03 0.33 -0.17 -0.55 8.46 8.10 1jssA1 ARG 87 HA -0.01 0.01 0.43 -0.75 4.34 4.02 1jssA1 ARG 87 HB2 0.00 0.08 -0.05 -0.04 1.90 1.89 1jssA1 ARG 87 HB3 -0.02 -0.04 0.04 -0.04 1.80 1.74 1jssA1 ARG 87 HG2 -0.01 -0.08 -0.05 -0.04 1.67 1.48 1jssA1 ARG 87 HG3 0.01 0.09 0.02 -0.04 1.67 1.75 1jssA1 ARG 87 HD2 -0.01 -0.11 -0.14 -0.04 3.22 2.93 1jssA1 ARG 87 HD3 0.00 0.03 -0.12 -0.04 3.22 3.08 1jssA1 PRO 88 HA -0.06 0.04 0.32 -0.51 4.44 4.23 1jssA1 PRO 88 HB2 -0.07 0.00 -0.09 -0.04 2.28 2.08 1jssA1 PRO 88 HB3 -0.09 -0.01 -0.02 -0.04 2.02 1.87 1jssA1 PRO 88 HG2 -0.07 0.04 -0.01 -0.04 2.03 1.95 1jssA1 PRO 88 HG3 -0.11 -0.03 -0.03 -0.04 2.03 1.83 1jssA1 PRO 88 HD2 -0.05 0.06 0.13 -0.04 3.68 3.78 1jssA1 PRO 88 HD3 -0.07 0.11 0.06 -0.04 3.65 3.71 1jssA1 GLY 89 H -0.05 0.15 0.14 -0.55 8.43 8.12 1jssA1 GLY 89 HA2 -0.03 0.00 0.25 -0.51 4.01 3.72 1jssA1 GLY 89 HA3 -0.01 0.24 0.57 -0.51 4.01 4.31 1jssA1 PRO 90 HA -0.18 0.04 0.40 -0.51 4.44 4.19 1jssA1 PRO 90 HB2 0.39 -0.06 0.14 -0.04 2.28 2.71 1jssA1 PRO 90 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1jssA1 PRO 90 HG2 0.09 0.06 0.07 -0.04 2.03 2.21 1jssA1 PRO 90 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 1jssA1 PRO 90 HD2 0.03 0.23 0.13 -0.04 3.68 4.03 1jssA1 PRO 90 HD3 -0.00 0.11 0.20 -0.04 3.65 3.92 1jssA1 TRP 91 H 0.40 0.19 -0.08 -0.55 7.97 7.93 1jssA1 TRP 91 HA -0.03 0.17 0.87 -0.75 4.62 4.88 1jssA1 TRP 91 HB2 0.08 0.10 0.09 -0.04 3.23 3.46 1jssA1 TRP 91 HB3 0.09 -0.02 0.15 -0.04 3.23 3.41 1jssA1 TRP 91 HD1 -0.07 -0.02 0.02 -0.04 7.22 7.11 1jssA1 TRP 91 HE1 -0.02 -0.01 -0.03 -0.04 10.20 10.10 1jssA1 TRP 91 HE3 0.03 -0.00 -0.01 -0.04 7.59 7.57 1jssA1 TRP 91 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.35 1jssA1 TRP 91 HZ3 0.01 0.01 -0.02 -0.04 7.13 7.09 1jssA1 TRP 91 HH2 0.00 -0.02 -0.02 -0.04 7.19 7.11 1jssA1 ARG 92 H -0.01 0.45 -0.35 -0.55 8.46 8.00 1jssA1 ARG 92 HA 0.02 0.24 0.38 -0.75 4.34 4.23 1jssA1 ARG 92 HB2 -0.02 0.10 -0.05 -0.04 1.90 1.89 1jssA1 ARG 92 HB3 -0.11 -0.07 0.01 -0.04 1.80 1.59 1jssA1 ARG 92 HG2 -0.11 -0.08 -0.27 -0.04 1.67 1.16 1jssA1 ARG 92 HG3 -0.25 -0.09 -0.28 -0.04 1.67 1.01 1jssA1 ARG 92 HD2 -0.18 -0.12 0.12 -0.04 3.22 3.01 1jssA1 ARG 92 HD3 0.11 0.36 -0.27 -0.04 3.22 3.38 1jssA1 LEU 93 H -0.16 0.12 -0.14 -0.55 8.37 7.65 1jssA1 LEU 93 HA -0.33 0.16 0.59 -0.75 4.35 4.02 1jssA1 LEU 93 HB2 -0.13 -0.01 -0.06 -0.04 1.64 1.40 1jssA1 LEU 93 HB3 -0.13 0.12 -0.07 -0.04 1.64 1.52 1jssA1 LEU 93 HG -0.15 -0.06 -0.16 -0.04 1.64 1.23 1jssA1 LEU 93 HD13 -0.09 0.00 -0.10 -0.04 0.93 0.70 1jssA1 LEU 93 HD23 -0.13 0.01 -0.40 -0.04 0.89 0.33 1jssA1 ASP 94 H -0.10 -0.05 -0.49 -0.55 8.40 7.21 1jssA1 ASP 94 HA 0.02 0.07 0.31 -0.75 4.63 4.27 1jssA1 ASP 94 HB2 0.21 -0.17 0.11 -0.04 2.71 2.82 1jssA1 ASP 94 HB3 0.45 0.12 0.03 -0.04 2.70 3.26 1jssA1 TRP 95 H -0.39 0.21 -0.22 -0.55 7.97 7.03 1jssA1 TRP 95 HA 0.00 0.20 0.80 -0.75 4.62 4.86 1jssA1 TRP 95 HB2 -0.08 0.04 -0.03 -0.04 3.23 3.13 1jssA1 TRP 95 HB3 -0.01 -0.01 -0.00 -0.04 3.23 3.16 1jssA1 TRP 95 HD1 0.07 0.03 0.06 -0.04 7.22 7.34 1jssA1 TRP 95 HE1 -0.02 0.07 -0.04 -0.04 10.20 10.17 1jssA1 TRP 95 HE3 -0.24 -0.13 -0.69 -0.04 7.59 6.49 1jssA1 TRP 95 HZ2 -0.17 0.37 -0.07 -0.04 7.44 7.53 1jssA1 TRP 95 HZ3 -0.92 -0.04 -0.04 -0.04 7.13 6.10 1jssA1 TRP 95 HH2 -0.73 -0.05 -0.06 -0.04 7.19 6.31 1jssA1 ASP 96 H -0.95 0.16 -0.27 -0.55 8.40 6.79 1jssA1 ASP 96 HA -0.19 -0.02 0.51 -0.75 4.63 4.18 1jssA1 ASP 96 HB2 -1.73 0.13 0.09 -0.04 2.71 1.16 1jssA1 ASP 96 HB3 -0.64 0.11 0.19 -0.04 2.70 2.32 1jssA1 ARG 97 H 0.01 0.13 0.17 -0.55 8.46 8.21 1jssA1 ARG 97 HA -0.02 0.19 0.28 -0.75 4.34 4.04 1jssA1 ARG 97 HB2 0.02 -0.00 0.07 -0.04 1.90 1.96 1jssA1 ARG 97 HB3 0.04 0.05 0.11 -0.04 1.80 1.95 1jssA1 ARG 97 HG2 0.05 -0.09 -0.00 -0.04 1.67 1.59 1jssA1 ARG 97 HG3 0.04 0.02 -0.35 -0.04 1.67 1.34 1jssA1 ARG 97 HD2 0.05 -0.04 -0.05 -0.04 3.22 3.14 1jssA1 ARG 97 HD3 0.04 0.00 -0.03 -0.04 3.22 3.19 1jssA1 LEU 98 H -0.01 -0.03 -0.27 -0.55 8.37 7.51 1jssA1 LEU 98 HA 0.03 0.17 0.71 -0.75 4.35 4.51 1jssA1 LEU 98 HB2 0.06 -0.03 -0.02 -0.04 1.64 1.61 1jssA1 LEU 98 HB3 0.05 0.01 -0.02 -0.04 1.64 1.64 1jssA1 LEU 98 HG 0.09 -0.05 -0.11 -0.04 1.64 1.53 1jssA1 LEU 98 HD13 0.07 0.02 -0.08 -0.04 0.93 0.90 1jssA1 LEU 98 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.83 1jssA1 MET 99 H -0.09 0.07 -0.11 -0.55 8.47 7.78 1jssA1 MET 99 HA 0.03 0.20 0.72 -0.75 4.52 4.71 1jssA1 MET 99 HB2 -0.15 -0.07 0.06 -0.04 2.15 1.96 1jssA1 MET 99 HB3 -0.21 0.08 0.08 -0.04 2.03 1.95 1jssA1 MET 99 HG2 -0.08 -0.10 -0.15 -0.04 2.63 2.27 1jssA1 MET 99 HG3 0.03 0.07 0.09 -0.04 2.56 2.71 1jssA1 MET 99 HE3 -0.43 -0.01 -0.08 -0.04 2.10 1.54 1jssA1 THR 100 H 0.01 0.45 0.27 -0.55 8.28 8.46 1jssA1 THR 100 HA -0.02 0.28 0.89 -0.75 4.39 4.78 1jssA1 THR 100 HB 0.04 -0.03 0.02 -0.04 4.32 4.30 1jssA1 THR 100 HG23 0.04 0.02 -0.15 -0.04 1.22 1.09 1jssA1 SER 101 H -0.03 0.24 0.20 -0.55 8.46 8.33 1jssA1 SER 101 HA -0.05 0.11 0.41 -0.75 4.49 4.21 1jssA1 SER 101 HB2 -0.04 0.01 0.08 -0.04 3.95 3.96 1jssA1 SER 101 HB3 -0.03 0.12 -0.27 -0.04 3.93 3.71 1jssA1 LEU 102 H -0.06 0.27 0.12 -0.55 8.37 8.15 1jssA1 LEU 102 HA -0.00 0.25 0.96 -0.75 4.35 4.81 1jssA1 LEU 102 HB2 -0.07 0.05 -0.22 -0.04 1.64 1.35 1jssA1 LEU 102 HB3 -0.08 -0.04 0.02 -0.04 1.64 1.50 1jssA1 LEU 102 HG -0.07 -0.04 -0.28 -0.04 1.64 1.21 1jssA1 LEU 102 HD13 -0.05 0.03 -0.08 -0.04 0.93 0.78 1jssA1 LEU 102 HD23 -0.12 -0.00 -0.10 -0.04 0.89 0.63 1jssA1 ASP 103 H -0.05 0.83 0.40 -0.55 8.40 9.02 1jssA1 ASP 103 HA -0.07 0.17 1.01 -0.75 4.63 4.99 1jssA1 ASP 103 HB2 -0.11 -0.04 0.04 -0.04 2.71 2.56 1jssA1 ASP 103 HB3 -0.07 0.08 -0.03 -0.04 2.70 2.64 1jssA1 VAL 104 H -0.08 0.21 0.17 -0.55 8.24 7.99 1jssA1 VAL 104 HA -0.14 0.09 0.80 -0.75 4.13 4.12 1jssA1 VAL 104 HB -0.09 0.00 0.12 -0.04 2.12 2.11 1jssA1 VAL 104 HG13 -0.20 -0.01 -0.17 -0.04 0.97 0.55 1jssA1 VAL 104 HG23 -0.14 0.01 -0.07 -0.04 0.95 0.71 1jssA1 LEU 105 H -0.19 0.82 0.45 -0.55 8.37 8.89 1jssA1 LEU 105 HA -0.07 0.18 0.94 -0.75 4.35 4.64 1jssA1 LEU 105 HB2 -0.51 0.08 0.01 -0.04 1.64 1.18 1jssA1 LEU 105 HB3 -0.31 -0.05 -0.01 -0.04 1.64 1.23 1jssA1 LEU 105 HG -0.32 0.01 -0.25 -0.04 1.64 1.03 1jssA1 LEU 105 HD13 -1.10 -0.00 -0.16 -0.04 0.93 -0.37 1jssA1 LEU 105 HD23 -0.08 0.02 -0.18 -0.04 0.89 0.60 1jssA1 GLU 106 H -0.16 0.33 0.28 -0.55 8.60 8.51 1jssA1 GLU 106 HA -0.10 0.13 0.64 -0.75 4.29 4.21 1jssA1 GLU 106 HB2 0.04 -0.02 -0.19 -0.04 2.09 1.88 1jssA1 GLU 106 HB3 -0.31 -0.03 -0.03 -0.04 1.99 1.58 1jssA1 GLU 106 HG2 -0.19 0.00 0.03 -0.04 2.34 2.14 1jssA1 GLU 106 HG3 0.07 0.08 0.07 -0.04 2.34 2.51 1jssA1 HIS 107 H -0.14 0.25 0.08 -0.55 8.41 8.05 1jssA1 HIS 107 HA -0.23 0.18 1.01 -0.75 4.63 4.84 1jssA1 HIS 107 HB2 -0.10 -0.07 -0.10 -0.04 3.26 2.95 1jssA1 HIS 107 HB3 -0.09 0.01 0.08 -0.04 3.20 3.16 1jssA1 HIS 107 HD2 0.01 0.32 0.01 -0.04 6.97 7.27 1jssA1 HIS 107 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63 1jssA1 PHE 108 H 0.11 0.44 0.15 -0.55 8.34 8.49 1jssA1 PHE 108 HA 0.08 0.10 0.70 -0.75 4.62 4.75 1jssA1 PHE 108 HB2 0.15 -0.17 0.28 -0.04 3.15 3.37 1jssA1 PHE 108 HB3 0.10 -0.01 0.09 -0.04 3.06 3.19 1jssA1 PHE 108 HD2 0.15 0.03 -0.12 -0.04 7.28 7.29 1jssA1 PHE 108 HE2 0.20 0.03 -0.15 -0.04 7.38 7.42 1jssA1 PHE 108 HZ 0.18 -0.01 -0.08 -0.04 7.32 7.37 1jssA1 GLU 109 H 0.36 0.10 0.26 -0.55 8.60 8.76 1jssA1 GLU 109 HA 0.06 0.20 0.79 -0.75 4.29 4.59 1jssA1 GLU 109 HB2 0.18 -0.00 0.13 -0.04 2.09 2.36 1jssA1 GLU 109 HB3 0.11 -0.08 0.13 -0.04 1.99 2.12 1jssA1 GLU 109 HG2 0.08 0.04 0.06 -0.04 2.34 2.48 1jssA1 GLU 109 HG3 0.13 0.01 -0.09 -0.04 2.34 2.35 1jssA1 GLU 110 H 0.03 0.15 0.14 -0.55 8.60 8.37 1jssA1 GLU 110 HA 0.04 0.12 0.27 -0.75 4.29 3.96 1jssA1 GLU 110 HB2 0.01 -0.00 0.14 -0.04 2.09 2.19 1jssA1 GLU 110 HB3 0.05 -0.01 0.05 -0.04 1.99 2.04 1jssA1 GLU 110 HG2 0.09 0.04 -0.04 -0.04 2.34 2.39 1jssA1 GLU 110 HG3 0.05 0.02 0.05 -0.04 2.34 2.42 1jssA1 ASN 111 H 0.13 -0.01 -0.27 -0.55 8.53 7.83 1jssA1 ASN 111 HA 0.08 0.23 0.78 -0.75 4.76 5.10 1jssA1 ASN 111 HB2 0.11 -0.06 0.11 -0.04 2.88 3.00 1jssA1 ASN 111 HB3 0.00 0.06 0.34 -0.04 2.79 3.15 1jssA1 ASN 111 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.95 1jssA1 ASN 111 HD22 0.01 0.04 0.09 -0.04 7.74 7.83 1jssA1 CYS 112 H 0.24 0.53 -0.30 -0.55 8.50 8.43 1jssA1 CYS 112 HA 0.06 0.38 1.10 -0.75 4.58 5.37 1jssA1 CYS 112 HB2 0.40 -0.45 0.34 -0.04 2.97 3.22 1jssA1 CYS 112 HB3 0.44 0.09 0.13 -0.04 2.97 3.59 1jssA1 CYS 113 H -0.16 0.55 0.31 -0.55 8.50 8.66 1jssA1 CYS 113 HA -0.08 0.19 1.04 -0.75 4.58 4.97 1jssA1 CYS 113 HB2 -0.15 -0.04 -0.06 -0.04 2.97 2.68 1jssA1 CYS 113 HB3 -0.23 -0.06 0.06 -0.04 2.97 2.70 1jssA1 VAL 114 H -0.13 0.30 0.21 -0.55 8.24 8.07 1jssA1 VAL 114 HA 0.05 0.26 0.87 -0.75 4.13 4.56 1jssA1 VAL 114 HB -0.06 -0.06 0.28 -0.04 2.12 2.24 1jssA1 VAL 114 HG13 -0.17 -0.00 -0.12 -0.04 0.97 0.64 1jssA1 VAL 114 HG23 0.55 -0.00 -0.07 -0.04 0.95 1.39 1jssA1 MET 115 H -0.07 0.52 0.21 -0.55 8.47 8.58 1jssA1 MET 115 HA -0.16 0.18 1.21 -0.75 4.52 4.99 1jssA1 MET 115 HB2 -0.04 0.06 0.05 -0.04 2.15 2.19 1jssA1 MET 115 HB3 -0.09 -0.07 -0.03 -0.04 2.03 1.80 1jssA1 MET 115 HG2 0.00 0.07 -0.04 -0.04 2.63 2.62 1jssA1 MET 115 HG3 0.16 -0.04 -0.33 -0.04 2.56 2.31 1jssA1 MET 115 HE3 -0.09 -0.01 -0.10 -0.04 2.10 1.86 1jssA1 ARG 116 H -0.10 0.66 0.40 -0.55 8.46 8.87 1jssA1 ARG 116 HA -0.18 0.43 1.11 -0.75 4.34 4.95 1jssA1 ARG 116 HB2 -0.38 -0.02 -0.09 -0.04 1.90 1.36 1jssA1 ARG 116 HB3 -0.19 -0.09 0.10 -0.04 1.80 1.58 1jssA1 ARG 116 HG2 -0.20 -0.02 -0.16 -0.04 1.67 1.25 1jssA1 ARG 116 HG3 -0.25 0.07 -0.03 -0.04 1.67 1.43 1jssA1 ARG 116 HD2 -0.10 0.01 -0.13 -0.04 3.22 2.97 1jssA1 ARG 116 HD3 -0.24 -0.01 -0.10 -0.04 3.22 2.83 1jssA1 TYR 117 H -0.35 0.50 0.37 -0.55 8.29 8.25 1jssA1 TYR 117 HA -0.12 0.20 0.83 -0.75 4.56 4.72 1jssA1 TYR 117 HB2 -0.07 0.12 0.21 -0.04 3.06 3.28 1jssA1 TYR 117 HB3 -0.09 -0.05 0.00 -0.04 2.98 2.81 1jssA1 TYR 117 HD2 -0.04 0.01 -0.30 -0.04 7.15 6.79 1jssA1 TYR 117 HE2 -0.21 -0.02 -0.21 -0.04 6.85 6.37 1jssA1 THR 118 H -0.02 0.34 0.33 -0.55 8.28 8.38 1jssA1 THR 118 HA -0.23 0.31 1.10 -0.75 4.39 4.82 1jssA1 THR 118 HB -0.48 0.11 0.04 -0.04 4.32 3.94 1jssA1 THR 118 HG23 -1.15 -0.01 -0.16 -0.04 1.22 -0.14 1jssA1 THR 119 H 0.04 0.60 0.34 -0.55 8.28 8.70 1jssA1 THR 119 HA 0.11 0.30 0.99 -0.75 4.39 5.03 1jssA1 THR 119 HB 0.31 -0.08 -0.22 -0.04 4.32 4.29 1jssA1 THR 119 HG23 0.19 0.03 0.01 -0.04 1.22 1.41 1jssA1 ALA 120 H 0.07 0.62 0.26 -0.55 8.40 8.81 1jssA1 ALA 120 HA 0.10 0.01 0.45 -0.75 4.34 4.15 1jssA1 ALA 120 HB3 0.05 -0.01 0.14 -0.04 1.41 1.55 1jssA1 GLY 121 H 0.06 0.04 0.17 -0.55 8.43 8.15 1jssA1 GLY 121 HA2 0.06 0.23 0.43 -0.51 4.01 4.23 1jssA1 GLY 121 HA3 0.04 -0.05 0.35 -0.51 4.01 3.85 1jssA1 GLN 122 H 0.05 0.70 0.27 -0.55 8.47 8.95 1jssA1 GLN 122 HA 0.05 0.18 0.90 -0.75 4.36 4.73 1jssA1 GLN 122 HB2 0.06 -0.00 -0.05 -0.04 2.15 2.11 1jssA1 GLN 122 HB3 0.05 -0.08 0.01 -0.04 2.02 1.97 1jssA1 GLN 122 HG2 0.06 0.04 -0.24 -0.04 2.40 2.22 1jssA1 GLN 122 HG3 0.07 0.18 -0.44 -0.04 2.39 2.17 1jssA1 GLN 122 HE21 0.10 -0.06 -0.14 -0.04 6.97 6.83 1jssA1 GLN 122 HE22 0.11 0.14 -0.15 -0.04 7.69 7.74 1jssA1 LEU 123 H 0.04 0.20 0.11 -0.55 8.37 8.16 1jssA1 LEU 123 HA 0.03 0.07 0.34 -0.75 4.35 4.04 1jssA1 LEU 123 HB2 0.04 0.07 0.08 -0.04 1.64 1.78 1jssA1 LEU 123 HB3 0.03 0.04 0.13 -0.04 1.64 1.80 1jssA1 LEU 123 HG 0.05 -0.03 -0.31 -0.04 1.64 1.31 1jssA1 LEU 123 HD13 0.05 0.02 -0.02 -0.04 0.93 0.93 1jssA1 LEU 123 HD23 0.04 0.01 0.00 -0.04 0.89 0.89 1jssA1 LEU 124 H 0.03 0.12 -0.05 -0.55 8.37 7.92 1jssA1 LEU 124 HA 0.02 0.04 0.25 -0.75 4.35 3.91 1jssA1 LEU 124 HB2 0.02 0.16 -0.07 -0.04 1.64 1.71 1jssA1 LEU 124 HB3 0.02 0.03 0.18 -0.04 1.64 1.83 1jssA1 LEU 124 HG 0.02 -0.10 -0.12 -0.04 1.64 1.40 1jssA1 LEU 124 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 1jssA1 LEU 124 HD23 0.02 0.01 0.02 -0.04 0.89 0.89 1jssA1 ASN 125 H 0.03 0.01 -0.61 -0.55 8.53 7.40 1jssA1 ASN 125 HA 0.03 0.05 0.16 -0.75 4.76 4.24 1jssA1 ASN 125 HB2 0.02 0.26 -0.12 -0.04 2.88 2.99 1jssA1 ASN 125 HB3 0.01 -0.01 0.11 -0.04 2.79 2.87 1jssA1 ASN 125 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.98 1jssA1 ASN 125 HD22 0.02 0.05 0.02 -0.04 7.74 7.78 1jssA1 ILE 126 H 0.03 0.58 -0.32 -0.55 8.25 7.99 1jssA1 ILE 126 HA 0.03 0.03 0.46 -0.75 4.18 3.94 1jssA1 ILE 126 HB 0.03 0.00 0.12 -0.04 1.89 2.01 1jssA1 ILE 126 HG12 0.02 -0.05 0.07 -0.04 1.49 1.50 1jssA1 ILE 126 HG13 0.03 0.24 0.07 -0.04 1.21 1.51 1jssA1 ILE 126 HG23 0.04 -0.04 0.03 -0.04 0.93 0.92 1jssA1 ILE 126 HD13 0.03 -0.05 0.04 -0.04 0.88 0.85 1jssA1 ILE 127 H 0.04 0.29 -0.42 -0.55 8.25 7.60 1jssA1 ILE 127 HA 0.04 0.15 0.75 -0.75 4.18 4.37 1jssA1 ILE 127 HB 0.06 -0.16 0.07 -0.04 1.89 1.81 1jssA1 ILE 127 HG12 0.06 0.09 -0.20 -0.04 1.49 1.40 1jssA1 ILE 127 HG13 0.05 -0.08 -0.43 -0.04 1.21 0.71 1jssA1 ILE 127 HG23 0.07 0.06 -0.14 -0.04 0.93 0.88 1jssA1 ILE 127 HD13 0.07 -0.02 -0.17 -0.04 0.88 0.72 1jssA1 SER 128 H 0.03 0.12 0.03 -0.55 8.46 8.10 1jssA1 SER 128 HA 0.03 0.05 0.65 -0.75 4.49 4.47 1jssA1 SER 128 HB2 0.02 -0.04 0.08 -0.04 3.95 3.97 1jssA1 SER 128 HB3 0.01 0.12 0.14 -0.04 3.93 4.16 1jssA1 PRO 129 HA 0.14 0.32 0.38 -0.51 4.44 4.77 1jssA1 PRO 129 HB2 0.11 0.12 0.14 -0.04 2.28 2.62 1jssA1 PRO 129 HB3 0.36 0.04 0.09 -0.04 2.02 2.47 1jssA1 PRO 129 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 1jssA1 PRO 129 HG3 0.08 -0.09 0.09 -0.04 2.03 2.08 1jssA1 PRO 129 HD2 -0.01 0.13 0.24 -0.04 3.68 4.01 1jssA1 PRO 129 HD3 0.03 0.03 0.25 -0.04 3.65 3.91 1jssA1 ARG 130 H 0.13 0.29 0.34 -0.55 8.46 8.67 1jssA1 ARG 130 HA -0.02 0.31 1.05 -0.75 4.34 4.92 1jssA1 ARG 130 HB2 0.09 -0.01 0.09 -0.04 1.90 2.03 1jssA1 ARG 130 HB3 -0.35 -0.07 -0.07 -0.04 1.80 1.27 1jssA1 ARG 130 HG2 -0.12 -0.15 -0.01 -0.04 1.67 1.35 1jssA1 ARG 130 HG3 -0.27 0.14 0.06 -0.04 1.67 1.55 1jssA1 ARG 130 HD2 0.01 0.11 -0.31 -0.04 3.22 3.00 1jssA1 ARG 130 HD3 0.06 -0.05 -0.09 -0.04 3.22 3.10 1jssA1 GLU 131 H -0.38 0.53 0.36 -0.55 8.60 8.57 1jssA1 GLU 131 HA -0.37 0.20 0.90 -0.75 4.29 4.26 1jssA1 GLU 131 HB2 -0.23 -0.02 -0.16 -0.04 2.09 1.65 1jssA1 GLU 131 HB3 -0.12 0.02 -0.17 -0.04 1.99 1.67 1jssA1 GLU 131 HG2 -0.18 -0.02 -0.37 -0.04 2.34 1.72 1jssA1 GLU 131 HG3 -0.24 0.00 -0.09 -0.04 2.34 1.98 1jssA1 PHE 132 H -0.36 0.63 0.35 -0.55 8.34 8.40 1jssA1 PHE 132 HA -0.26 0.22 0.82 -0.75 4.62 4.65 1jssA1 PHE 132 HB2 -1.55 -0.00 0.00 -0.04 3.15 1.56 1jssA1 PHE 132 HB3 -0.46 -0.04 -0.09 -0.04 3.06 2.43 1jssA1 PHE 132 HD2 -0.33 0.02 -0.33 -0.04 7.28 6.60 1jssA1 PHE 132 HE2 -0.03 -0.03 -0.27 -0.04 7.38 7.01 1jssA1 PHE 132 HZ 0.01 -0.00 -0.16 -0.04 7.32 7.12 1jssA1 VAL 133 H -0.07 0.26 0.10 -0.55 8.24 7.97 1jssA1 VAL 133 HA -0.21 0.33 1.06 -0.75 4.13 4.56 1jssA1 VAL 133 HB -0.01 0.07 0.20 -0.04 2.12 2.34 1jssA1 VAL 133 HG13 -0.42 -0.02 -0.14 -0.04 0.97 0.36 1jssA1 VAL 133 HG23 -0.17 -0.01 -0.16 -0.04 0.95 0.57 1jssA1 ASP 134 H -0.03 0.45 0.14 -0.55 8.40 8.41 1jssA1 ASP 134 HA 0.01 0.14 1.13 -0.75 4.63 5.15 1jssA1 ASP 134 HB2 0.09 -0.02 -0.16 -0.04 2.71 2.58 1jssA1 ASP 134 HB3 0.04 0.09 -0.13 -0.04 2.70 2.66 1jssA1 PHE 135 H 0.18 0.73 0.38 -0.55 8.34 9.09 1jssA1 PHE 135 HA 0.08 0.17 0.83 -0.75 4.62 4.94 1jssA1 PHE 135 HB2 0.05 -0.02 0.11 -0.04 3.15 3.25 1jssA1 PHE 135 HB3 0.02 -0.01 0.19 -0.04 3.06 3.22 1jssA1 PHE 135 HD2 0.08 -0.02 -0.05 -0.04 7.28 7.24 1jssA1 PHE 135 HE2 -0.16 -0.06 -0.08 -0.04 7.38 7.05 1jssA1 PHE 135 HZ -0.22 -0.04 0.00 -0.04 7.32 7.02 1jssA1 SER 136 H -0.60 0.66 0.34 -0.55 8.46 8.32 1jssA1 SER 136 HA -0.18 0.33 1.05 -0.75 4.49 4.94 1jssA1 SER 136 HB2 -0.10 -0.00 -0.18 -0.04 3.95 3.63 1jssA1 SER 136 HB3 -0.17 -0.15 0.02 -0.04 3.93 3.59 1jssA1 TYR 137 H -0.06 0.71 0.28 -0.55 8.29 8.67 1jssA1 TYR 137 HA -0.16 0.41 1.08 -0.75 4.56 5.14 1jssA1 TYR 137 HB2 -0.12 -0.03 -0.15 -0.04 3.06 2.72 1jssA1 TYR 137 HB3 0.01 -0.05 0.03 -0.04 2.98 2.93 1jssA1 TYR 137 HD2 0.05 0.07 0.00 -0.04 7.15 7.23 1jssA1 TYR 137 HE2 0.06 -0.02 -0.09 -0.04 6.85 6.75 1jssA1 THR 138 H -0.15 0.50 0.33 -0.55 8.28 8.41 1jssA1 THR 138 HA -0.24 0.37 1.32 -0.75 4.39 5.09 1jssA1 THR 138 HB -0.08 -0.04 0.18 -0.04 4.32 4.33 1jssA1 THR 138 HG23 -0.07 -0.01 -0.15 -0.04 1.22 0.95 1jssA1 VAL 139 H -0.26 0.76 0.44 -0.55 8.24 8.63 1jssA1 VAL 139 HA -0.16 0.10 0.84 -0.75 4.13 4.14 1jssA1 VAL 139 HB -0.67 -0.00 -0.20 -0.04 2.12 1.22 1jssA1 VAL 139 HG13 -0.17 0.03 -0.10 -0.04 0.97 0.69 1jssA1 VAL 139 HG23 0.00 0.04 0.09 -0.04 0.95 1.03 1jssA1 GLY 140 H -0.02 0.08 0.18 -0.55 8.43 8.13 1jssA1 GLY 140 HA2 0.03 0.18 0.64 -0.51 4.01 4.35 1jssA1 GLY 140 HA3 0.03 0.02 0.37 -0.51 4.01 3.92 1jssA1 TYR 141 H 0.14 0.68 -0.03 -0.55 8.29 8.53 1jssA1 TYR 141 HA 0.08 0.09 0.72 -0.75 4.56 4.71 1jssA1 TYR 141 HB2 0.06 0.06 -0.26 -0.04 3.06 2.88 1jssA1 TYR 141 HB3 0.14 -0.04 -0.22 -0.04 2.98 2.81 1jssA1 TYR 141 HD2 0.26 -0.00 -0.11 -0.04 7.15 7.27 1jssA1 TYR 141 HE2 0.18 0.00 -0.07 -0.04 6.85 6.92 1jssA1 GLU 142 H -0.32 0.12 0.05 -0.55 8.60 7.91 1jssA1 GLU 142 HA -0.19 0.04 0.31 -0.75 4.29 3.70 1jssA1 GLU 142 HB2 -0.16 0.13 0.00 -0.04 2.09 2.02 1jssA1 GLU 142 HB3 -0.13 -0.10 0.24 -0.04 1.99 1.96 1jssA1 GLU 142 HG2 -1.50 -0.05 -0.16 -0.04 2.34 0.59 1jssA1 GLU 142 HG3 -0.30 0.05 -0.06 -0.04 2.34 1.99 1jssA1 GLU 143 H -0.04 0.08 0.16 -0.55 8.60 8.26 1jssA1 GLU 143 HA 0.00 0.19 0.92 -0.75 4.29 4.66 1jssA1 GLU 143 HB2 0.01 0.01 0.17 -0.04 2.09 2.24 1jssA1 GLU 143 HB3 0.01 0.00 0.25 -0.04 1.99 2.22 1jssA1 GLU 143 HG2 -0.00 0.02 0.09 -0.04 2.34 2.41 1jssA1 GLU 143 HG3 -0.01 -0.08 0.09 -0.04 2.34 2.30 1jssA1 GLY 144 H 0.07 0.75 -0.15 -0.55 8.43 8.56 1jssA1 GLY 144 HA2 0.06 0.08 1.01 -0.51 4.01 4.65 1jssA1 GLY 144 HA3 0.13 0.13 0.68 -0.51 4.01 4.43 1jssA1 LEU 145 H 0.13 0.75 0.46 -0.55 8.37 9.17 1jssA1 LEU 145 HA 0.07 0.11 1.07 -0.75 4.35 4.84 1jssA1 LEU 145 HB2 0.03 -0.03 -0.01 -0.04 1.64 1.58 1jssA1 LEU 145 HB3 -0.01 0.04 -0.06 -0.04 1.64 1.58 1jssA1 LEU 145 HG 0.03 -0.05 -0.43 -0.04 1.64 1.15 1jssA1 LEU 145 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 1jssA1 LEU 145 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 1jssA1 LEU 146 H -0.06 0.78 0.36 -0.55 8.37 8.90 1jssA1 LEU 146 HA -0.36 0.32 1.03 -0.75 4.35 4.58 1jssA1 LEU 146 HB2 -0.61 -0.02 -0.05 -0.04 1.64 0.92 1jssA1 LEU 146 HB3 -0.19 0.06 0.08 -0.04 1.64 1.55 1jssA1 LEU 146 HG -0.28 -0.05 -0.24 -0.04 1.64 1.03 1jssA1 LEU 146 HD13 -0.94 0.01 -0.19 -0.04 0.93 -0.23 1jssA1 LEU 146 HD23 -0.28 -0.01 -0.07 -0.04 0.89 0.49 1jssA1 SER 147 H -0.12 0.62 0.25 -0.55 8.46 8.66 1jssA1 SER 147 HA -0.10 0.21 1.04 -0.75 4.49 4.89 1jssA1 SER 147 HB2 0.00 -0.03 -0.04 -0.04 3.95 3.84 1jssA1 SER 147 HB3 0.13 -0.04 0.22 -0.04 3.93 4.20 1jssA1 CYS 148 H -0.07 0.62 0.28 -0.55 8.50 8.79 1jssA1 CYS 148 HA -0.04 0.17 1.19 -0.75 4.58 5.15 1jssA1 CYS 148 HB2 0.02 0.05 0.20 -0.04 2.97 3.20 1jssA1 CYS 148 HB3 -0.09 -0.07 0.00 -0.04 2.97 2.76 1jssA1 GLY 149 H 0.04 0.62 0.43 -0.55 8.43 8.97 1jssA1 GLY 149 HA2 0.11 0.06 0.51 -0.51 4.01 4.18 1jssA1 GLY 149 HA3 0.03 0.08 0.41 -0.51 4.01 4.02 1jssA1 VAL 150 H 0.13 0.44 0.31 -0.55 8.24 8.57 1jssA1 VAL 150 HA -0.01 0.19 0.41 -0.75 4.13 3.97 1jssA1 VAL 150 HB 0.09 -0.02 -0.12 -0.04 2.12 2.03 1jssA1 VAL 150 HG13 0.11 -0.01 -0.07 -0.04 0.97 0.96 1jssA1 VAL 150 HG23 0.05 0.04 0.08 -0.04 0.95 1.07 1jssA1 SER 151 H -0.38 0.80 0.32 -0.55 8.46 8.65 1jssA1 SER 151 HA -0.12 0.07 0.71 -0.75 4.49 4.39 1jssA1 SER 151 HB2 -1.63 0.05 0.21 -0.04 3.95 2.54 1jssA1 SER 151 HB3 -0.51 0.15 0.14 -0.04 3.93 3.67 1jssA1 VAL 152 H 0.01 0.71 0.45 -0.55 8.24 8.86 1jssA1 VAL 152 HA 0.12 0.14 0.90 -0.75 4.13 4.53 1jssA1 VAL 152 HB 0.16 -0.05 0.11 -0.04 2.12 2.30 1jssA1 VAL 152 HG13 0.12 -0.00 -0.11 -0.04 0.97 0.94 1jssA1 VAL 152 HG23 0.18 0.02 -0.22 -0.04 0.95 0.89 1jssA1 GLU 153 H 0.16 0.08 0.14 -0.55 8.60 8.42 1jssA1 GLU 153 HA 0.18 0.08 0.48 -0.75 4.29 4.27 1jssA1 GLU 153 HB2 0.10 0.01 0.10 -0.04 2.09 2.27 1jssA1 GLU 153 HB3 0.11 -0.02 0.13 -0.04 1.99 2.16 1jssA1 GLU 153 HG2 0.04 -0.02 -0.04 -0.04 2.34 2.28 1jssA1 GLU 153 HG3 0.05 -0.03 -0.25 -0.04 2.34 2.07 1jssA1 TRP 154 H 0.22 0.27 0.12 -0.55 7.97 8.03 1jssA1 TRP 154 HA 0.03 0.02 0.59 -0.75 4.62 4.50 1jssA1 TRP 154 HB2 0.03 0.10 -0.27 -0.04 3.23 3.04 1jssA1 TRP 154 HB3 0.01 0.05 0.03 -0.04 3.23 3.28 1jssA1 TRP 154 HD1 0.00 0.23 -0.15 -0.04 7.22 7.26 1jssA1 TRP 154 HE1 0.00 -0.01 -0.04 -0.04 10.20 10.11 1jssA1 TRP 154 HE3 0.05 0.17 0.03 -0.04 7.59 7.80 1jssA1 TRP 154 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.39 1jssA1 TRP 154 HZ3 0.06 -0.01 -0.04 -0.04 7.13 7.09 1jssA1 TRP 154 HH2 0.01 0.05 -0.06 -0.04 7.19 7.15 1jssA1 SER 155 H -0.49 0.11 0.07 -0.55 8.46 7.60 1jssA1 SER 155 HA -0.05 0.11 0.43 -0.75 4.49 4.21 1jssA1 SER 155 HB2 -0.30 -0.03 0.11 -0.04 3.95 3.68 1jssA1 SER 155 HB3 -0.12 0.02 -0.01 -0.04 3.93 3.78 1jssA1 GLU 156 H -0.36 0.02 -0.03 -0.55 8.60 7.67 1jssA1 GLU 156 HA 0.01 -0.01 0.38 -0.75 4.29 3.92 1jssA1 GLU 156 HB2 0.03 -0.04 0.09 -0.04 2.09 2.13 1jssA1 GLU 156 HB3 0.37 -0.01 0.05 -0.04 1.99 2.36 1jssA1 GLU 156 HG2 0.16 0.01 -0.29 -0.04 2.34 2.18 1jssA1 GLU 156 HG3 0.08 0.04 -0.03 -0.04 2.34 2.39 1jssA1 THR 157 H 0.05 0.11 0.29 -0.55 8.28 8.17 1jssA1 THR 157 HA 0.10 0.19 0.91 -0.75 4.39 4.84 1jssA1 THR 157 HB 0.04 -0.00 0.01 -0.04 4.32 4.33 1jssA1 THR 157 HG23 0.05 0.10 -0.03 -0.04 1.22 1.30 1jssA1 ARG 158 H 0.10 0.30 0.13 -0.55 8.46 8.44 1jssA1 ARG 158 HA 0.06 0.22 0.93 -0.75 4.34 4.79 1jssA1 ARG 158 HB2 0.27 0.02 0.04 -0.04 1.90 2.20 1jssA1 ARG 158 HB3 0.14 -0.07 0.00 -0.04 1.80 1.83 1jssA1 ARG 158 HG2 0.10 0.06 -0.14 -0.04 1.67 1.65 1jssA1 ARG 158 HG3 0.13 -0.03 -0.51 -0.04 1.67 1.22 1jssA1 ARG 158 HD2 0.24 -0.02 -0.09 -0.04 3.22 3.30 1jssA1 ARG 158 HD3 0.12 0.01 -0.12 -0.04 3.22 3.18 1jssA1 PRO 159 HA -0.02 0.12 0.40 -0.51 4.44 4.43 1jssA1 PRO 159 HB2 -0.04 0.05 -0.02 -0.04 2.28 2.23 1jssA1 PRO 159 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 1jssA1 PRO 159 HG2 -0.04 -0.00 0.07 -0.04 2.03 2.01 1jssA1 PRO 159 HG3 -0.02 0.05 0.06 -0.04 2.03 2.09 1jssA1 PRO 159 HD2 0.02 0.10 0.26 -0.04 3.68 4.01 1jssA1 PRO 159 HD3 0.01 0.17 0.12 -0.04 3.65 3.90 1jssA1 GLU 160 H -0.14 0.04 -0.30 -0.55 8.60 7.66 1jssA1 GLU 160 HA -0.27 0.08 0.40 -0.75 4.29 3.75 1jssA1 GLU 160 HB2 -0.30 -0.05 0.04 -0.04 2.09 1.74 1jssA1 GLU 160 HB3 -0.89 -0.00 -0.07 -0.04 1.99 0.98 1jssA1 GLU 160 HG2 -0.85 0.05 0.01 -0.04 2.34 1.51 1jssA1 GLU 160 HG3 -0.34 -0.02 0.05 -0.04 2.34 1.99 1jssA1 PHE 161 H -0.05 0.30 -0.41 -0.55 8.34 7.63 1jssA1 PHE 161 HA -0.04 0.34 0.93 -0.75 4.62 5.10 1jssA1 PHE 161 HB2 -0.05 -0.07 -0.13 -0.04 3.15 2.85 1jssA1 PHE 161 HB3 -0.08 0.02 -0.46 -0.04 3.06 2.50 1jssA1 PHE 161 HD2 -0.02 0.00 -0.26 -0.04 7.28 6.96 1jssA1 PHE 161 HE2 -0.00 -0.01 -0.13 -0.04 7.38 7.19 1jssA1 PHE 161 HZ -0.00 -0.00 -0.13 -0.04 7.32 7.14 1jssA1 VAL 162 H 0.06 0.52 0.22 -0.55 8.24 8.49 1jssA1 VAL 162 HA 0.00 0.05 0.65 -0.75 4.13 4.08 1jssA1 VAL 162 HB -0.00 -0.03 0.07 -0.04 2.12 2.12 1jssA1 VAL 162 HG13 -0.00 0.04 0.07 -0.04 0.97 1.03 1jssA1 VAL 162 HG23 -0.03 -0.02 -0.17 -0.04 0.95 0.70 1jssA1 ARG 163 H -0.03 0.10 0.17 -0.55 8.46 8.15 1jssA1 ARG 163 HA -0.21 0.11 0.76 -0.75 4.34 4.24 1jssA1 ARG 163 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.91 1jssA1 ARG 163 HB3 -0.02 -0.08 0.19 -0.04 1.80 1.85 1jssA1 ARG 163 HG2 -0.02 0.02 -0.24 -0.04 1.67 1.39 1jssA1 ARG 163 HG3 -0.15 0.11 0.04 -0.04 1.67 1.63 1jssA1 ARG 163 HD2 0.06 -0.06 0.02 -0.04 3.22 3.20 1jssA1 ARG 163 HD3 0.05 -0.02 0.03 -0.04 3.22 3.24 1jssA1 GLY 164 H -0.75 0.57 0.43 -0.55 8.43 8.13 1jssA1 GLY 164 HA2 -0.16 0.16 0.50 -0.51 4.01 4.01 1jssA1 GLY 164 HA3 -0.72 -0.07 0.29 -0.51 4.01 2.99 1jssA1 TYR 165 H 0.13 0.58 0.21 -0.55 8.29 8.66 1jssA1 TYR 165 HA -0.01 0.15 0.91 -0.75 4.56 4.86 1jssA1 TYR 165 HB2 -0.10 0.08 -0.11 -0.04 3.06 2.89 1jssA1 TYR 165 HB3 -0.21 -0.05 0.13 -0.04 2.98 2.80 1jssA1 TYR 165 HD2 -0.54 -0.01 -0.22 -0.04 7.15 6.34 1jssA1 TYR 165 HE2 -0.16 -0.03 -0.17 -0.04 6.85 6.46 1jssA1 ASN 166 H -0.38 0.15 0.10 -0.55 8.53 7.86 1jssA1 ASN 166 HA -0.08 0.11 0.91 -0.75 4.76 4.95 1jssA1 ASN 166 HB2 -0.13 -0.09 0.04 -0.04 2.88 2.66 1jssA1 ASN 166 HB3 -0.08 0.21 -0.14 -0.04 2.79 2.75 1jssA1 ASN 166 HD21 -0.77 0.03 -0.19 -0.04 7.03 6.06 1jssA1 ASN 166 HD22 -0.11 -0.03 -0.17 -0.04 7.74 7.39 1jssA1 HIS 167 H 0.03 0.55 0.26 -0.55 8.41 8.70 1jssA1 HIS 167 HA 0.15 0.07 0.64 -0.75 4.63 4.74 1jssA1 HIS 167 HB2 0.14 0.11 0.14 -0.04 3.26 3.62 1jssA1 HIS 167 HB3 0.19 -0.00 0.15 -0.04 3.20 3.50 1jssA1 HIS 167 HD2 -0.70 0.08 -0.09 -0.04 6.97 6.21 1jssA1 HIS 167 HE1 -0.05 0.01 -0.05 -0.04 7.75 7.61 1jssA1 PRO 168 HA 0.12 0.22 0.57 -0.51 4.44 4.85 1jssA1 PRO 168 HB2 0.31 -0.02 0.07 -0.04 2.28 2.60 1jssA1 PRO 168 HB3 0.09 0.04 0.09 -0.04 2.02 2.20 1jssA1 PRO 168 HG2 0.14 0.01 0.09 -0.04 2.03 2.23 1jssA1 PRO 168 HG3 0.12 0.03 0.12 -0.04 2.03 2.26 1jssA1 PRO 168 HD2 0.31 0.06 0.19 -0.04 3.68 4.19 1jssA1 PRO 168 HD3 0.27 0.10 0.25 -0.04 3.65 4.23 1jssA1 CYS 169 H 0.08 0.56 0.49 -0.55 8.50 9.07 1jssA1 CYS 169 HA 0.13 0.12 0.68 -0.75 4.58 4.76 1jssA1 CYS 169 HB2 -0.11 0.08 0.31 -0.04 2.97 3.22 1jssA1 CYS 169 HB3 0.03 -0.21 0.04 -0.04 2.97 2.79 1jssA1 GLY 170 H -0.22 0.61 0.44 -0.55 8.43 8.72 1jssA1 GLY 170 HA2 -0.17 0.18 0.59 -0.51 4.01 4.09 1jssA1 GLY 170 HA3 -0.12 0.00 0.48 -0.51 4.01 3.86 1jssA1 TRP 171 H 0.00 0.58 0.27 -0.55 7.97 8.28 1jssA1 TRP 171 HA -0.01 0.28 1.19 -0.75 4.62 5.33 1jssA1 TRP 171 HB2 -0.06 -0.04 0.14 -0.04 3.23 3.23 1jssA1 TRP 171 HB3 -0.03 0.04 -0.09 -0.04 3.23 3.11 1jssA1 TRP 171 HD1 -0.06 0.08 -0.04 -0.04 7.22 7.15 1jssA1 TRP 171 HE1 -0.22 0.00 -0.13 -0.04 10.20 9.82 1jssA1 TRP 171 HE3 -0.03 0.08 -0.35 -0.04 7.59 7.25 1jssA1 TRP 171 HZ2 -0.96 -0.02 -0.13 -0.04 7.44 6.29 1jssA1 TRP 171 HZ3 0.08 0.01 -0.18 -0.04 7.13 6.99 1jssA1 TRP 171 HH2 -0.38 -0.01 -0.11 -0.04 7.19 6.64 1jssA1 PHE 172 H 0.29 1.02 0.47 -0.55 8.34 9.57 1jssA1 PHE 172 HA -0.03 0.21 1.01 -0.75 4.62 5.05 1jssA1 PHE 172 HB2 -0.19 0.03 0.22 -0.04 3.15 3.17 1jssA1 PHE 172 HB3 -0.13 -0.03 0.00 -0.04 3.06 2.87 1jssA1 PHE 172 HD2 -0.39 0.03 -0.10 -0.04 7.28 6.78 1jssA1 PHE 172 HE2 -1.07 0.01 -0.15 -0.04 7.38 6.12 1jssA1 PHE 172 HZ -0.32 -0.06 -0.40 -0.04 7.32 6.51 1jssA1 CYS 173 H 0.18 0.64 0.34 -0.55 8.50 9.11 1jssA1 CYS 173 HA 0.15 0.43 0.97 -0.75 4.58 5.38 1jssA1 CYS 173 HB2 0.08 0.03 -0.22 -0.04 2.97 2.82 1jssA1 CYS 173 HB3 0.07 -0.09 0.10 -0.04 2.97 3.00 1jssA1 VAL 174 H 0.14 0.49 0.31 -0.55 8.24 8.62 1jssA1 VAL 174 HA 0.11 0.12 0.84 -0.75 4.13 4.45 1jssA1 VAL 174 HB 0.12 0.04 0.07 -0.04 2.12 2.31 1jssA1 VAL 174 HG13 0.32 -0.02 -0.18 -0.04 0.97 1.05 1jssA1 VAL 174 HG23 0.16 0.03 -0.04 -0.04 0.95 1.07 1jssA1 PRO 175 HA 0.03 0.21 0.65 -0.51 4.44 4.82 1jssA1 PRO 175 HB2 0.03 0.02 0.00 -0.04 2.28 2.29 1jssA1 PRO 175 HB3 0.02 0.09 0.16 -0.04 2.02 2.24 1jssA1 PRO 175 HG2 0.02 0.07 0.13 -0.04 2.03 2.21 1jssA1 PRO 175 HG3 0.02 -0.04 0.16 -0.04 2.03 2.13 1jssA1 PRO 175 HD2 0.05 0.04 0.09 -0.04 3.68 3.82 1jssA1 PRO 175 HD3 0.06 0.15 0.06 -0.04 3.65 3.87 1jssA1 LEU 176 H 0.02 0.53 0.06 -0.55 8.37 8.43 1jssA1 LEU 176 HA 0.04 0.06 0.49 -0.75 4.35 4.18 1jssA1 LEU 176 HB2 0.02 -0.03 -0.19 -0.04 1.64 1.41 1jssA1 LEU 176 HB3 0.01 0.10 0.02 -0.04 1.64 1.73 1jssA1 LEU 176 HG 0.02 -0.09 -0.11 -0.04 1.64 1.42 1jssA1 LEU 176 HD13 0.04 0.01 -0.03 -0.04 0.93 0.90 1jssA1 LEU 176 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1jssA1 LYS 177 H 0.03 0.12 0.11 -0.55 8.42 8.12 1jssA1 LYS 177 HA 0.02 0.08 0.32 -0.75 4.32 3.99 1jssA1 LYS 177 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 1jssA1 LYS 177 HB3 0.01 -0.21 0.12 -0.04 1.79 1.67 1jssA1 LYS 177 HG2 0.01 0.02 -0.07 -0.04 1.46 1.38 1jssA1 LYS 177 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 1jssA1 LYS 177 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1jssA1 LYS 177 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1jssA1 LYS 177 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1jssA1 LYS 177 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1jssA1 ASP 178 H 0.01 0.06 -0.04 -0.55 8.40 7.88 1jssA1 ASP 178 HA 0.01 0.26 0.92 -0.75 4.63 5.06 1jssA1 ASP 178 HB2 0.00 -0.03 0.08 -0.04 2.71 2.73 1jssA1 ASP 178 HB3 0.00 0.01 0.21 -0.04 2.70 2.88 1jssA1 SER 179 H 0.01 0.47 -0.47 -0.55 8.46 7.93 1jssA1 SER 179 HA -0.00 0.21 0.88 -0.75 4.49 4.82 1jssA1 SER 179 HB2 0.00 -0.00 -0.12 -0.04 3.95 3.79 1jssA1 SER 179 HB3 0.00 -0.05 0.08 -0.04 3.93 3.92 1jssA1 PRO 180 HA 0.00 0.12 0.45 -0.51 4.44 4.51 1jssA1 PRO 180 HB2 -0.01 0.02 0.01 -0.04 2.28 2.27 1jssA1 PRO 180 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 1jssA1 PRO 180 HG2 -0.01 -0.03 0.05 -0.04 2.03 2.01 1jssA1 PRO 180 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 1jssA1 PRO 180 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 1jssA1 PRO 180 HD3 -0.00 0.20 -0.09 -0.04 3.65 3.71 1jssA1 SER 181 H -0.01 0.07 -0.27 -0.55 8.46 7.70 1jssA1 SER 181 HA -0.02 0.08 0.48 -0.75 4.49 4.27 1jssA1 SER 181 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.91 1jssA1 SER 181 HB3 -0.02 -0.01 -0.04 -0.04 3.93 3.82 1jssA1 GLN 182 H -0.01 0.34 -0.36 -0.55 8.47 7.90 1jssA1 GLN 182 HA -0.03 0.25 1.04 -0.75 4.36 4.87 1jssA1 GLN 182 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.14 1jssA1 GLN 182 HB3 -0.01 -0.00 0.21 -0.04 2.02 2.19 1jssA1 GLN 182 HG2 -0.03 0.05 0.01 -0.04 2.40 2.39 1jssA1 GLN 182 HG3 -0.02 -0.13 -0.33 -0.04 2.39 1.87 1jssA1 GLN 182 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1jssA1 GLN 182 HE22 -0.02 0.02 -0.07 -0.04 7.69 7.58 1jssA1 SER 183 H -0.00 0.43 0.42 -0.55 8.46 8.76 1jssA1 SER 183 HA 0.03 0.01 0.69 -0.75 4.49 4.46 1jssA1 SER 183 HB2 0.03 0.02 -0.14 -0.04 3.95 3.82 1jssA1 SER 183 HB3 0.00 -0.01 -0.25 -0.04 3.93 3.63 1jssA1 LEU 184 H 0.08 0.78 0.28 -0.55 8.37 8.96 1jssA1 LEU 184 HA 0.09 0.13 0.91 -0.75 4.35 4.73 1jssA1 LEU 184 HB2 0.08 -0.07 0.02 -0.04 1.64 1.63 1jssA1 LEU 184 HB3 0.12 -0.01 0.16 -0.04 1.64 1.87 1jssA1 LEU 184 HG 0.14 0.04 -0.21 -0.04 1.64 1.57 1jssA1 LEU 184 HD13 0.10 0.01 -0.10 -0.04 0.93 0.90 1jssA1 LEU 184 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.89 1jssA1 LEU 185 H 0.16 0.66 0.37 -0.55 8.37 9.01 1jssA1 LEU 185 HA 0.18 0.29 1.07 -0.75 4.35 5.14 1jssA1 LEU 185 HB2 0.00 -0.05 -0.04 -0.04 1.64 1.52 1jssA1 LEU 185 HB3 0.15 0.03 0.16 -0.04 1.64 1.94 1jssA1 LEU 185 HG 0.26 -0.03 -0.32 -0.04 1.64 1.51 1jssA1 LEU 185 HD13 0.06 0.05 -0.12 -0.04 0.93 0.88 1jssA1 LEU 185 HD23 -0.59 -0.01 -0.14 -0.04 0.89 0.11 1jssA1 THR 186 H 0.27 0.80 0.40 -0.55 8.28 9.20 1jssA1 THR 186 HA 0.21 0.32 1.29 -0.75 4.39 5.45 1jssA1 THR 186 HB 0.12 -0.07 0.16 -0.04 4.32 4.48 1jssA1 THR 186 HG23 -0.10 0.02 -0.01 -0.04 1.22 1.09 1jssA1 GLY 187 H -0.03 0.60 0.41 -0.55 8.43 8.86 1jssA1 GLY 187 HA2 -0.53 0.34 1.30 -0.51 4.01 4.61 1jssA1 GLY 187 HA3 -1.27 -0.04 0.32 -0.51 4.01 2.51 1jssA1 TYR 188 H -0.43 0.67 0.39 -0.55 8.29 8.37 1jssA1 TYR 188 HA -0.09 0.50 1.06 -0.75 4.56 5.28 1jssA1 TYR 188 HB2 0.06 -0.09 0.17 -0.04 3.06 3.17 1jssA1 TYR 188 HB3 0.09 0.02 0.03 -0.04 2.98 3.08 1jssA1 TYR 188 HD2 0.13 0.03 -0.10 -0.04 7.15 7.17 1jssA1 TYR 188 HE2 -0.07 0.00 -0.15 -0.04 6.85 6.60 1jssA1 ILE 189 H 0.06 0.49 0.25 -0.55 8.25 8.50 1jssA1 ILE 189 HA -0.05 0.14 0.96 -0.75 4.18 4.48 1jssA1 ILE 189 HB 0.02 -0.02 0.09 -0.04 1.89 1.95 1jssA1 ILE 189 HG12 -0.36 -0.03 -0.38 -0.04 1.49 0.68 1jssA1 ILE 189 HG13 -0.18 0.02 -0.14 -0.04 1.21 0.86 1jssA1 ILE 189 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.74 1jssA1 ILE 189 HD13 -0.47 0.07 -0.16 -0.04 0.88 0.28 1jssA1 GLN 190 H 0.11 0.25 0.00 -0.55 8.47 8.28 1jssA1 GLN 190 HA 0.34 0.29 1.00 -0.75 4.36 5.24 1jssA1 GLN 190 HB2 0.21 0.11 -0.08 -0.04 2.15 2.35 1jssA1 GLN 190 HB3 0.27 -0.03 0.10 -0.04 2.02 2.32 1jssA1 GLN 190 HG2 0.48 -0.07 -0.02 -0.04 2.40 2.74 1jssA1 GLN 190 HG3 0.30 0.05 0.04 -0.04 2.39 2.73 1jssA1 GLN 190 HE21 0.37 -0.06 -0.03 -0.04 6.97 7.21 1jssA1 GLN 190 HE22 0.29 0.44 -0.06 -0.04 7.69 8.33 1jssA1 THR 191 H 0.21 0.15 -0.07 -0.55 8.28 8.01 1jssA1 THR 191 HA 0.05 0.15 0.78 -0.75 4.39 4.62 1jssA1 THR 191 HB 0.13 -0.01 -0.02 -0.04 4.32 4.38 1jssA1 THR 191 HG23 0.21 -0.01 -0.30 -0.04 1.22 1.08 1jssA1 ASP 192 H 0.01 0.71 0.26 -0.55 8.40 8.83 1jssA1 ASP 192 HA 0.08 0.12 0.82 -0.75 4.63 4.89 1jssA1 ASP 192 HB2 -0.87 0.02 0.02 -0.04 2.71 1.85 1jssA1 ASP 192 HB3 -0.12 0.07 0.31 -0.04 2.70 2.92 1jssA1 LEU 193 H 0.17 0.22 -0.04 -0.55 8.37 8.17 1jssA1 LEU 193 HA 0.13 0.01 0.36 -0.75 4.35 4.09 1jssA1 LEU 193 HB2 0.12 0.03 -0.01 -0.04 1.64 1.74 1jssA1 LEU 193 HB3 0.10 0.07 0.01 -0.04 1.64 1.78 1jssA1 LEU 193 HG 0.18 -0.05 -0.08 -0.04 1.64 1.65 1jssA1 LEU 193 HD13 0.12 0.00 -0.06 -0.04 0.93 0.95 1jssA1 LEU 193 HD23 0.24 0.01 -0.09 -0.04 0.89 1.01 1jssA1 ARG 194 H 0.09 -0.10 -0.62 -0.55 8.46 7.28 1jssA1 ARG 194 HA 0.06 -0.01 0.23 -0.75 4.34 3.87 1jssA1 ARG 194 HB2 -0.01 0.24 -0.17 -0.04 1.90 1.92 1jssA1 ARG 194 HB3 0.01 -0.25 0.22 -0.04 1.80 1.75 1jssA1 ARG 194 HG2 0.03 0.08 -0.05 -0.04 1.67 1.69 1jssA1 ARG 194 HG3 0.00 0.23 0.03 -0.04 1.67 1.89 1jssA1 ARG 194 HD2 0.01 -0.01 0.04 -0.04 3.22 3.21 1jssA1 ARG 194 HD3 0.04 -0.04 0.05 -0.04 3.22 3.22 1jssA1 GLY 195 H 0.02 0.07 0.14 -0.55 8.43 8.11 1jssA1 GLY 195 HA2 0.02 -0.00 0.33 -0.51 4.01 3.84 1jssA1 GLY 195 HA3 0.02 0.07 0.36 -0.51 4.01 3.94 1jssA1 MET 196 H 0.03 0.17 0.11 -0.55 8.47 8.23 1jssA1 MET 196 HA 0.04 0.14 0.78 -0.75 4.52 4.72 1jssA1 MET 196 HB2 0.02 -0.06 -0.04 -0.04 2.15 2.03 1jssA1 MET 196 HB3 0.02 -0.02 0.05 -0.04 2.03 2.05 1jssA1 MET 196 HG2 0.03 -0.03 0.04 -0.04 2.63 2.62 1jssA1 MET 196 HG3 0.03 0.23 -0.01 -0.04 2.56 2.76 1jssA1 MET 196 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 1jssA1 ILE 197 H 0.05 0.26 0.06 -0.55 8.25 8.07 1jssA1 ILE 197 HA 0.04 0.27 0.96 -0.75 4.18 4.70 1jssA1 ILE 197 HB 0.07 -0.08 -0.04 -0.04 1.89 1.80 1jssA1 ILE 197 HG12 0.05 0.16 -0.14 -0.04 1.49 1.52 1jssA1 ILE 197 HG13 0.05 -0.13 -0.39 -0.04 1.21 0.71 1jssA1 ILE 197 HG23 0.06 0.05 -0.04 -0.04 0.93 0.96 1jssA1 ILE 197 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.79 1jssA1 PRO 198 HA 0.04 0.09 0.49 -0.51 4.44 4.54 1jssA1 PRO 198 HB2 0.04 -0.16 0.10 -0.04 2.28 2.21 1jssA1 PRO 198 HB3 0.03 0.06 0.14 -0.04 2.02 2.21 1jssA1 PRO 198 HG2 0.03 0.08 0.11 -0.04 2.03 2.21 1jssA1 PRO 198 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 1jssA1 PRO 198 HD2 0.04 0.09 0.24 -0.04 3.68 4.01 1jssA1 PRO 198 HD3 0.03 0.29 0.26 -0.04 3.65 4.19 1jssA1 GLN 199 H 0.04 0.20 0.22 -0.55 8.47 8.39 1jssA1 GLN 199 HA 0.08 0.12 0.43 -0.75 4.36 4.24 1jssA1 GLN 199 HB2 0.04 -0.01 0.18 -0.04 2.15 2.32 1jssA1 GLN 199 HB3 0.07 0.03 0.01 -0.04 2.02 2.08 1jssA1 GLN 199 HG2 0.02 0.04 0.12 -0.04 2.40 2.54 1jssA1 GLN 199 HG3 -0.01 0.04 0.06 -0.04 2.39 2.45 1jssA1 GLN 199 HE21 0.07 -0.00 0.07 -0.04 6.97 7.06 1jssA1 GLN 199 HE22 0.04 0.06 0.06 -0.04 7.69 7.81 1jssA1 SER 200 H 0.05 0.10 -0.19 -0.55 8.46 7.88 1jssA1 SER 200 HA 0.07 0.10 0.41 -0.75 4.49 4.32 1jssA1 SER 200 HB2 0.05 0.06 0.05 -0.04 3.95 4.07 1jssA1 SER 200 HB3 0.05 0.01 0.09 -0.04 3.93 4.04 1jssA1 ALA 201 H 0.06 0.23 -0.31 -0.55 8.40 7.84 1jssA1 ALA 201 HA 0.05 0.08 0.56 -0.75 4.34 4.28 1jssA1 ALA 201 HB3 0.05 0.05 0.03 -0.04 1.41 1.49 1jssA1 VAL 202 H 0.08 0.40 -0.12 -0.55 8.24 8.05 1jssA1 VAL 202 HA 0.10 0.05 0.37 -0.75 4.13 3.89 1jssA1 VAL 202 HB 0.12 0.03 0.15 -0.04 2.12 2.38 1jssA1 VAL 202 HG13 0.18 -0.01 -0.09 -0.04 0.97 1.01 1jssA1 VAL 202 HG23 0.10 0.05 -0.10 -0.04 0.95 0.96 1jssA1 ASP 203 H 0.14 0.66 -0.11 -0.55 8.40 8.54 1jssA1 ASP 203 HA 0.27 0.01 0.32 -0.75 4.63 4.48 1jssA1 ASP 203 HB2 0.12 0.05 0.12 -0.04 2.71 2.97 1jssA1 ASP 203 HB3 0.16 0.01 -0.03 -0.04 2.70 2.80 1jssA1 THR 204 H 0.09 0.38 -0.21 -0.55 8.28 7.98 1jssA1 THR 204 HA 0.05 0.04 0.38 -0.75 4.39 4.11 1jssA1 THR 204 HB 0.05 0.04 0.15 -0.04 4.32 4.52 1jssA1 THR 204 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 1jssA1 ALA 205 H 0.06 0.67 -0.15 -0.55 8.40 8.43 1jssA1 ALA 205 HA 0.04 -0.06 0.33 -0.75 4.34 3.90 1jssA1 ALA 205 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 1jssA1 MET 206 H 0.02 0.76 -0.08 -0.55 8.47 8.63 1jssA1 MET 206 HA -0.10 -0.02 0.38 -0.75 4.52 4.03 1jssA1 MET 206 HB2 -0.17 0.10 0.11 -0.04 2.15 2.15 1jssA1 MET 206 HB3 -0.76 -0.05 -0.02 -0.04 2.03 1.16 1jssA1 MET 206 HG2 0.06 0.12 0.06 -0.04 2.63 2.83 1jssA1 MET 206 HG3 0.12 -0.02 -0.01 -0.04 2.56 2.61 1jssA1 MET 206 HE3 -0.10 -0.01 -0.04 -0.04 2.10 1.92 1jssA1 ALA 207 H -0.03 0.64 -0.11 -0.55 8.40 8.36 1jssA1 ALA 207 HA -0.06 -0.01 0.37 -0.75 4.34 3.88 1jssA1 ALA 207 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 1jssA1 SER 208 H 0.01 0.67 -0.10 -0.55 8.46 8.48 1jssA1 SER 208 HA 0.02 -0.01 0.51 -0.75 4.49 4.26 1jssA1 SER 208 HB2 0.03 0.11 0.08 -0.04 3.95 4.12 1jssA1 SER 208 HB3 0.03 -0.08 0.02 -0.04 3.93 3.86 1jssA1 THR 209 H 0.01 0.66 -0.15 -0.55 8.28 8.25 1jssA1 THR 209 HA 0.08 -0.02 0.36 -0.75 4.39 4.06 1jssA1 THR 209 HB -0.01 0.12 0.14 -0.04 4.32 4.53 1jssA1 THR 209 HG23 0.08 -0.03 -0.19 -0.04 1.22 1.04 1jssA1 LEU 210 H 0.01 0.50 -0.25 -0.55 8.37 8.08 1jssA1 LEU 210 HA 0.22 0.04 0.39 -0.75 4.35 4.25 1jssA1 LEU 210 HB2 -0.01 0.17 0.11 -0.04 1.64 1.87 1jssA1 LEU 210 HB3 0.09 -0.03 -0.09 -0.04 1.64 1.57 1jssA1 LEU 210 HG 0.07 -0.03 -0.09 -0.04 1.64 1.55 1jssA1 LEU 210 HD13 -0.04 0.02 -0.11 -0.04 0.93 0.76 1jssA1 LEU 210 HD23 -0.06 0.01 -0.10 -0.04 0.89 0.70 1jssA1 ALA 211 H 0.06 0.44 -0.16 -0.55 8.40 8.18 1jssA1 ALA 211 HA 0.02 0.02 0.37 -0.75 4.34 4.00 1jssA1 ALA 211 HB3 -0.00 0.01 0.06 -0.04 1.41 1.45 1jssA1 ASN 212 H 0.11 0.70 -0.11 -0.55 8.53 8.68 1jssA1 ASN 212 HA 0.09 -0.02 0.45 -0.75 4.76 4.53 1jssA1 ASN 212 HB2 0.12 0.14 0.08 -0.04 2.88 3.17 1jssA1 ASN 212 HB3 0.09 -0.07 0.04 -0.04 2.79 2.81 1jssA1 ASN 212 HD21 0.05 -0.06 -0.03 -0.04 7.03 6.94 1jssA1 ASN 212 HD22 0.06 -0.02 -0.07 -0.04 7.74 7.68 1jssA1 PHE 213 H 0.35 0.42 -0.39 -0.55 8.34 8.16 1jssA1 PHE 213 HA 0.18 -0.03 0.42 -0.75 4.62 4.44 1jssA1 PHE 213 HB2 0.17 0.07 0.10 -0.04 3.15 3.44 1jssA1 PHE 213 HB3 0.26 0.18 0.11 -0.04 3.06 3.57 1jssA1 PHE 213 HD2 -0.11 -0.00 -0.20 -0.04 7.28 6.92 1jssA1 PHE 213 HE2 -0.66 0.02 -0.11 -0.04 7.38 6.59 1jssA1 PHE 213 HZ -0.78 0.03 -0.09 -0.04 7.32 6.44 1jssA1 TYR 214 H 0.51 0.39 -0.33 -0.55 8.29 8.32 1jssA1 TYR 214 HA -0.07 0.06 0.41 -0.75 4.56 4.20 1jssA1 TYR 214 HB2 0.06 0.15 0.11 -0.04 3.06 3.33 1jssA1 TYR 214 HB3 -0.00 -0.03 -0.10 -0.04 2.98 2.81 1jssA1 TYR 214 HD2 0.16 0.15 -0.04 -0.04 7.15 7.38 1jssA1 TYR 214 HE2 0.26 0.00 -0.06 -0.04 6.85 7.01 1jssA1 SER 215 H 0.13 0.32 -0.11 -0.55 8.46 8.26 1jssA1 SER 215 HA 0.01 0.01 0.40 -0.75 4.49 4.16 1jssA1 SER 215 HB2 0.05 0.06 0.23 -0.04 3.95 4.25 1jssA1 SER 215 HB3 0.02 -0.00 0.02 -0.04 3.93 3.93 1jssA1 ASP 216 H 0.05 0.71 0.00 -0.55 8.40 8.61 1jssA1 ASP 216 HA 0.05 0.01 0.37 -0.75 4.63 4.30 1jssA1 ASP 216 HB2 0.19 0.01 0.13 -0.04 2.71 3.00 1jssA1 ASP 216 HB3 0.40 0.26 -0.05 -0.04 2.70 3.27 1jssA1 LEU 217 H -0.34 0.65 -0.20 -0.55 8.37 7.93 1jssA1 LEU 217 HA -1.86 0.00 0.34 -0.75 4.35 2.07 1jssA1 LEU 217 HB2 -1.35 0.05 0.07 -0.04 1.64 0.37 1jssA1 LEU 217 HB3 -0.69 0.04 0.12 -0.04 1.64 1.07 1jssA1 LEU 217 HG -0.68 -0.04 -0.28 -0.04 1.64 0.60 1jssA1 LEU 217 HD13 -1.22 -0.00 -0.06 -0.04 0.93 -0.39 1jssA1 LEU 217 HD23 -0.67 -0.02 -0.12 -0.04 0.89 0.04 1jssA1 ARG 218 H -0.29 0.62 -0.25 -0.55 8.46 7.98 1jssA1 ARG 218 HA -0.30 -0.04 0.41 -0.75 4.34 3.65 1jssA1 ARG 218 HB2 -0.12 0.23 0.20 -0.04 1.90 2.17 1jssA1 ARG 218 HB3 -0.12 -0.07 0.02 -0.04 1.80 1.59 1jssA1 ARG 218 HG2 -0.13 -0.13 0.07 -0.04 1.67 1.44 1jssA1 ARG 218 HG3 -0.15 0.03 0.05 -0.04 1.67 1.55 1jssA1 ARG 218 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 1jssA1 ARG 218 HD3 -0.04 -0.07 0.02 -0.04 3.22 3.09 1jssA1 LYS 219 H -0.18 0.42 -0.27 -0.55 8.42 7.83 1jssA1 LYS 219 HA -0.11 0.10 0.56 -0.75 4.32 4.12 1jssA1 LYS 219 HB2 -0.02 0.15 0.15 -0.04 1.87 2.11 1jssA1 LYS 219 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.70 1jssA1 LYS 219 HG2 -0.05 -0.04 -0.01 -0.04 1.46 1.32 1jssA1 LYS 219 HG3 -0.05 0.23 0.01 -0.04 1.46 1.62 1jssA1 LYS 219 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1jssA1 LYS 219 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1jssA1 LYS 219 HE2 0.00 -0.04 -0.15 -0.04 2.99 2.76 1jssA1 LYS 219 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1jssA1 GLY 220 H -0.32 0.56 -0.02 -0.55 8.43 8.11 1jssA1 GLY 220 HA2 -0.05 0.02 0.37 -0.51 4.01 3.84 1jssA1 GLY 220 HA3 -0.50 0.03 0.27 -0.51 4.01 3.31 1jssA1 LEU 221 H -0.46 0.43 -0.34 -0.55 8.37 7.45 1jssA1 LEU 221 HA -0.54 0.01 0.39 -0.75 4.35 3.46 1jssA1 LEU 221 HB2 -0.34 0.13 -0.02 -0.04 1.64 1.36 1jssA1 LEU 221 HB3 -0.37 -0.09 0.01 -0.04 1.64 1.15 1jssA1 LEU 221 HG -0.69 0.27 -0.00 -0.04 1.64 1.17 1jssA1 LEU 221 HD13 -0.37 -0.04 -0.16 -0.04 0.93 0.32 1jssA1 LEU 221 HD23 -0.91 -0.03 -0.15 -0.04 0.89 -0.25 1jssA1 ARG 222 H -0.22 0.19 -1.10 -0.55 8.46 6.78 1jssA1 ARG 222 HA -0.13 0.21 0.18 -0.75 4.34 3.85 1jssA1 ARG 222 HB2 -0.16 0.32 0.26 -0.04 1.90 2.28 1jssA1 ARG 222 HB3 -0.12 -0.12 0.09 -0.04 1.80 1.60 1jssA1 ARG 222 HG2 -0.16 -0.03 -0.04 -0.04 1.67 1.41 1jssA1 ARG 222 HG3 -0.21 0.20 -0.36 -0.04 1.67 1.26 1jssA1 ARG 222 HD2 -0.20 0.00 -0.05 -0.04 3.22 2.93 1jssA1 ARG 222 HD3 -0.16 -0.08 -0.01 -0.04 3.22 2.93