============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 7 1.040 9.671 64.787 66.442 -99.200 -91.000 TRP6 7 1.020 10.048 65.448 64.218 -99.200 -91.000 TYR 19 0.840 15.974 71.891 62.027 -99.200 -91.000 TRP 20 1.040 13.073 71.018 58.489 -99.200 -91.000 TRP6 20 1.020 13.592 69.621 56.684 -99.200 -91.000 HIS 22 0.900 18.024 68.016 64.365 -99.200 -91.000 TYR 55 0.840 5.402 68.239 55.843 -99.200 -91.000 TYR 63 0.840 13.467 68.908 51.125 -99.200 -91.000 TYR 67 0.840 18.818 61.614 60.805 -99.200 -91.000 TYR 73 0.840 36.694 65.187 69.952 -99.200 -91.000 TYR 91 0.840 13.808 42.992 60.393 -99.200 -91.000 PHE 95 1.000 14.492 53.335 55.013 -99.200 -91.000 TRP 101 1.040 23.751 54.273 61.011 -99.200 -91.000 TRP6 101 1.020 24.372 52.472 59.694 -99.200 -91.000 PHE 103 1.000 29.876 50.752 60.259 -99.200 -91.000 TYR 112 0.840 26.631 59.656 68.676 -99.200 -91.000 HIS 113 0.900 31.566 65.080 70.089 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j55M1 THR 7 HA 0.02 -0.09 0.18 -0.75 4.39 3.74 2j55M1 THR 7 HB 0.04 -0.01 -0.07 -0.04 4.32 4.23 2j55M1 THR 7 HG23 0.04 -0.01 -0.24 -0.04 1.22 0.97 2j55M1 ASP 8 H 0.02 0.11 0.07 -0.55 8.40 8.05 2j55M1 ASP 8 HA 0.02 0.18 0.77 -0.75 4.63 4.85 2j55M1 ASP 8 HB2 0.02 0.04 0.08 -0.04 2.71 2.81 2j55M1 ASP 8 HB3 0.02 0.00 0.17 -0.04 2.70 2.86 2j55M1 PRO 9 HA 0.06 0.12 0.33 -0.51 4.44 4.44 2j55M1 PRO 9 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 2j55M1 PRO 9 HB3 0.03 0.05 0.08 -0.04 2.02 2.15 2j55M1 PRO 9 HG2 0.02 -0.05 0.11 -0.04 2.03 2.07 2j55M1 PRO 9 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 2j55M1 PRO 9 HD2 0.02 0.03 0.29 -0.04 3.68 3.98 2j55M1 PRO 9 HD3 0.03 0.34 0.19 -0.04 3.65 4.17 2j55M1 ARG 10 H 0.03 0.03 -0.21 -0.55 8.46 7.76 2j55M1 ARG 10 HA 0.04 0.16 0.39 -0.75 4.34 4.18 2j55M1 ARG 10 HB2 0.02 -0.05 0.03 -0.04 1.90 1.87 2j55M1 ARG 10 HB3 0.02 -0.00 0.00 -0.04 1.80 1.78 2j55M1 ARG 10 HG2 0.02 0.02 0.01 -0.04 1.67 1.68 2j55M1 ARG 10 HG3 0.02 -0.00 -0.08 -0.04 1.67 1.56 2j55M1 ARG 10 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.18 2j55M1 ARG 10 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2j55M1 ALA 11 H 0.05 0.16 -0.33 -0.55 8.40 7.73 2j55M1 ALA 11 HA 0.04 0.01 0.54 -0.75 4.34 4.18 2j55M1 ALA 11 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 2j55M1 LYS 12 H 0.05 0.02 0.14 -0.55 8.42 8.08 2j55M1 LYS 12 HA 0.11 0.00 0.45 -0.75 4.32 4.13 2j55M1 LYS 12 HB2 0.05 -0.02 0.14 -0.04 1.87 2.00 2j55M1 LYS 12 HB3 0.04 -0.06 0.10 -0.04 1.79 1.83 2j55M1 LYS 12 HG2 0.05 -0.03 -0.12 -0.04 1.46 1.32 2j55M1 LYS 12 HG3 0.13 0.17 -0.01 -0.04 1.46 1.71 2j55M1 LYS 12 HD2 0.06 -0.01 0.06 -0.04 1.69 1.75 2j55M1 LYS 12 HD3 0.03 -0.05 0.04 -0.04 1.68 1.66 2j55M1 LYS 12 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 2j55M1 LYS 12 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 2j55M1 TRP 13 H 0.32 0.04 0.21 -0.55 7.97 7.98 2j55M1 TRP 13 HA 0.03 0.10 0.61 -0.75 4.62 4.61 2j55M1 TRP 13 HB2 0.03 0.09 0.14 -0.04 3.23 3.45 2j55M1 TRP 13 HB3 0.04 -0.08 0.18 -0.04 3.23 3.33 2j55M1 TRP 13 HD1 0.04 0.03 -0.00 -0.04 7.22 7.26 2j55M1 TRP 13 HE1 0.08 0.29 0.01 -0.04 10.20 10.54 2j55M1 TRP 13 HE3 0.07 -0.04 -0.14 -0.04 7.59 7.44 2j55M1 TRP 13 HZ2 0.09 0.11 -0.41 -0.04 7.44 7.20 2j55M1 TRP 13 HZ3 0.14 -0.05 0.00 -0.04 7.13 7.18 2j55M1 TRP 13 HH2 0.11 0.02 -0.14 -0.04 7.19 7.14 2j55M1 VAL 14 H -0.65 0.19 0.10 -0.55 8.24 7.34 2j55M1 VAL 14 HA -0.19 0.19 0.86 -0.75 4.13 4.23 2j55M1 VAL 14 HB -0.22 -0.06 0.13 -0.04 2.12 1.93 2j55M1 VAL 14 HG13 -0.12 0.01 -0.09 -0.04 0.97 0.73 2j55M1 VAL 14 HG23 -0.06 0.04 -0.14 -0.04 0.95 0.75 2j55M1 PRO 15 HA -0.71 0.29 0.56 -0.51 4.44 4.08 2j55M1 PRO 15 HB2 0.06 -0.06 0.02 -0.04 2.28 2.26 2j55M1 PRO 15 HB3 0.14 0.04 0.13 -0.04 2.02 2.29 2j55M1 PRO 15 HG2 0.12 -0.04 0.09 -0.04 2.03 2.16 2j55M1 PRO 15 HG3 0.30 0.05 0.10 -0.04 2.03 2.43 2j55M1 PRO 15 HD2 -0.08 0.09 0.26 -0.04 3.68 3.91 2j55M1 PRO 15 HD3 -0.09 0.18 0.02 -0.04 3.65 3.72 2j55M1 GLN 16 H -0.07 0.57 0.42 -0.55 8.47 8.85 2j55M1 GLN 16 HA -0.00 0.21 0.69 -0.75 4.36 4.50 2j55M1 GLN 16 HB2 0.06 -0.20 0.13 -0.04 2.15 2.09 2j55M1 GLN 16 HB3 -0.02 0.15 0.08 -0.04 2.02 2.19 2j55M1 GLN 16 HG2 0.01 0.04 -0.07 -0.04 2.40 2.34 2j55M1 GLN 16 HG3 -0.02 0.26 -0.14 -0.04 2.39 2.45 2j55M1 GLN 16 HE21 0.18 0.48 0.07 -0.04 6.97 7.66 2j55M1 GLN 16 HE22 0.12 -0.08 -0.24 -0.04 7.69 7.44 2j55M1 ASP 17 H 0.08 0.24 0.06 -0.55 8.40 8.23 2j55M1 ASP 17 HA 0.47 0.13 0.80 -0.75 4.63 5.28 2j55M1 ASP 17 HB2 -0.02 -0.03 0.00 -0.04 2.71 2.63 2j55M1 ASP 17 HB3 0.05 0.06 0.11 -0.04 2.70 2.88 2j55M1 ASN 18 H 0.17 0.05 -0.08 -0.55 8.53 8.13 2j55M1 ASN 18 HA 0.09 0.34 1.12 -0.75 4.76 5.56 2j55M1 ASN 18 HB2 0.04 0.04 0.14 -0.04 2.88 3.06 2j55M1 ASN 18 HB3 0.05 0.04 -0.03 -0.04 2.79 2.80 2j55M1 ASN 18 HD21 0.02 0.05 -0.01 -0.04 7.03 7.06 2j55M1 ASN 18 HD22 0.03 0.03 -0.01 -0.04 7.74 7.74 2j55M1 ASP 19 H 0.15 0.08 -0.10 -0.55 8.40 7.98 2j55M1 ASP 19 HA -0.04 0.13 0.75 -0.75 4.63 4.72 2j55M1 ASP 19 HB2 0.02 0.15 -0.28 -0.04 2.71 2.56 2j55M1 ASP 19 HB3 0.05 -0.02 0.02 -0.04 2.70 2.71 2j55M1 ILE 20 H -0.22 0.22 0.09 -0.55 8.25 7.79 2j55M1 ILE 20 HA -0.88 0.10 0.39 -0.75 4.18 3.03 2j55M1 ILE 20 HB -0.38 0.06 0.09 -0.04 1.89 1.61 2j55M1 ILE 20 HG12 -0.16 -0.00 0.01 -0.04 1.49 1.31 2j55M1 ILE 20 HG13 -0.10 0.07 -0.31 -0.04 1.21 0.83 2j55M1 ILE 20 HG23 -0.89 -0.00 -0.01 -0.04 0.93 -0.01 2j55M1 ILE 20 HD13 -0.10 0.01 -0.04 -0.04 0.88 0.72 2j55M1 GLN 21 H -0.04 0.03 -0.21 -0.55 8.47 7.70 2j55M1 GLN 21 HA 0.04 0.18 0.71 -0.75 4.36 4.54 2j55M1 GLN 21 HB2 0.01 -0.02 -0.06 -0.04 2.15 2.03 2j55M1 GLN 21 HB3 0.01 0.05 0.05 -0.04 2.02 2.10 2j55M1 GLN 21 HG2 -0.01 -0.01 -0.21 -0.04 2.40 2.13 2j55M1 GLN 21 HG3 -0.03 -0.08 -0.07 -0.04 2.39 2.17 2j55M1 GLN 21 HE21 -0.01 0.07 -0.07 -0.04 6.97 6.93 2j55M1 GLN 21 HE22 -0.02 -0.03 -0.16 -0.04 7.69 7.44 2j55M1 ALA 22 H 0.08 0.14 -0.39 -0.55 8.40 7.68 2j55M1 ALA 22 HA 0.10 0.19 0.77 -0.75 4.34 4.65 2j55M1 ALA 22 HB3 0.09 0.02 0.03 -0.04 1.41 1.51 2j55M1 CYS 23 H 0.15 0.19 0.08 -0.55 8.50 8.37 2j55M1 CYS 23 HA 0.30 0.14 0.33 -0.75 4.58 4.60 2j55M1 CYS 23 HB2 0.18 -0.01 0.06 -0.04 2.97 3.15 2j55M1 CYS 23 HB3 0.23 0.03 0.06 -0.04 2.97 3.25 2j55M1 ASP 24 H 0.19 0.01 -0.33 -0.55 8.40 7.71 2j55M1 ASP 24 HA 0.30 0.26 0.71 -0.75 4.63 5.15 2j55M1 ASP 24 HB2 -0.45 0.25 0.20 -0.04 2.71 2.67 2j55M1 ASP 24 HB3 -0.23 0.02 0.03 -0.04 2.70 2.48 2j55M1 TYR 25 H 0.37 0.36 -0.38 -0.55 8.29 8.09 2j55M1 TYR 25 HA 0.05 0.01 0.62 -0.75 4.56 4.49 2j55M1 TYR 25 HB2 -0.00 0.22 0.15 -0.04 3.06 3.39 2j55M1 TYR 25 HB3 -0.27 0.15 0.10 -0.04 2.98 2.92 2j55M1 TYR 25 HD2 -0.76 0.01 -0.12 -0.04 7.15 6.24 2j55M1 TYR 25 HE2 -0.20 0.06 -0.05 -0.04 6.85 6.62 2j55M1 TRP 26 H -0.38 0.42 0.35 -0.55 7.97 7.82 2j55M1 TRP 26 HA 0.21 0.08 0.15 -0.75 4.62 4.31 2j55M1 TRP 26 HB2 -0.04 0.27 0.13 -0.04 3.23 3.55 2j55M1 TRP 26 HB3 -0.19 0.05 0.15 -0.04 3.23 3.20 2j55M1 TRP 26 HD1 -0.33 0.03 0.20 -0.04 7.22 7.09 2j55M1 TRP 26 HE1 -0.08 0.00 0.01 -0.04 10.20 10.09 2j55M1 TRP 26 HE3 0.00 0.03 -0.63 -0.04 7.59 6.95 2j55M1 TRP 26 HZ2 -0.24 -0.00 -0.05 -0.04 7.44 7.11 2j55M1 TRP 26 HZ3 0.10 0.09 -0.17 -0.04 7.13 7.10 2j55M1 TRP 26 HH2 -0.42 0.00 -0.10 -0.04 7.19 6.63 2j55M1 ARG 27 H -2.10 0.03 -0.17 -0.55 8.46 5.67 2j55M1 ARG 27 HA -0.70 0.11 0.42 -0.75 4.34 3.42 2j55M1 ARG 27 HB2 -0.52 -0.03 -0.01 -0.04 1.90 1.30 2j55M1 ARG 27 HB3 -0.46 0.13 0.07 -0.04 1.80 1.49 2j55M1 ARG 27 HG2 -2.31 0.01 -0.07 -0.04 1.67 -0.74 2j55M1 ARG 27 HG3 -2.34 -0.12 0.00 -0.04 1.67 -0.83 2j55M1 ARG 27 HD2 -0.27 0.00 0.02 -0.04 3.22 2.93 2j55M1 ARG 27 HD3 -0.46 0.16 -0.01 -0.04 3.22 2.88 2j55M1 HIS 28 H -0.08 0.60 -0.51 -0.55 8.41 7.87 2j55M1 HIS 28 HA 0.23 0.12 0.42 -0.75 4.63 4.65 2j55M1 HIS 28 HB2 0.30 0.19 -0.03 -0.04 3.26 3.68 2j55M1 HIS 28 HB3 0.13 -0.07 0.07 -0.04 3.20 3.29 2j55M1 HIS 28 HD2 0.23 0.17 -0.04 -0.04 6.97 7.28 2j55M1 HIS 28 HE1 0.09 -0.04 -0.04 -0.04 7.75 7.71 2j55M1 CYS 29 H 0.08 0.30 -0.53 -0.55 8.50 7.80 2j55M1 CYS 29 HA -1.61 0.03 0.12 -0.75 4.58 2.37 2j55M1 CYS 29 HB2 -0.44 -0.08 0.13 -0.04 2.97 2.54 2j55M1 CYS 29 HB3 0.08 0.17 0.12 -0.04 2.97 3.31 2j55M1 SER 30 H -0.01 0.09 -0.46 -0.55 8.46 7.53 2j55M1 SER 30 HA -0.32 0.16 0.39 -0.75 4.49 3.96 2j55M1 SER 30 HB2 -0.09 0.02 -0.27 -0.04 3.95 3.57 2j55M1 SER 30 HB3 -0.11 0.05 -0.08 -0.04 3.93 3.74 2j55M1 ILE 31 H -0.29 0.38 -0.27 -0.55 8.25 7.52 2j55M1 ILE 31 HA -0.65 0.11 0.56 -0.75 4.18 3.45 2j55M1 ILE 31 HB 0.01 -0.05 -0.00 -0.04 1.89 1.80 2j55M1 ILE 31 HG12 -0.05 -0.06 -0.32 -0.04 1.49 1.02 2j55M1 ILE 31 HG13 0.03 0.06 -0.10 -0.04 1.21 1.16 2j55M1 ILE 31 HG23 -0.08 0.03 -0.24 -0.04 0.93 0.60 2j55M1 ILE 31 HD13 -0.11 0.01 -0.20 -0.04 0.88 0.53 2j55M1 ASP 32 H -0.15 0.19 0.12 -0.55 8.40 8.02 2j55M1 ASP 32 HA -0.11 0.17 0.78 -0.75 4.63 4.71 2j55M1 ASP 32 HB2 -0.12 0.02 0.02 -0.04 2.71 2.59 2j55M1 ASP 32 HB3 -0.10 0.09 0.26 -0.04 2.70 2.91 2j55M1 GLY 33 H -0.07 0.72 0.15 -0.55 8.43 8.69 2j55M1 GLY 33 HA2 -0.15 -0.02 0.28 -0.51 4.01 3.61 2j55M1 GLY 33 HA3 -0.09 0.15 1.08 -0.51 4.01 4.64 2j55M1 ASN 34 H 0.26 0.20 0.14 -0.55 8.53 8.58 2j55M1 ASN 34 HA 0.00 0.27 0.83 -0.75 4.76 5.10 2j55M1 ASN 34 HB2 -0.02 -0.01 0.12 -0.04 2.88 2.93 2j55M1 ASN 34 HB3 -0.05 0.26 -0.01 -0.04 2.79 2.95 2j55M1 ASN 34 HD21 0.02 -0.05 -0.23 -0.04 7.03 6.73 2j55M1 ASN 34 HD22 -0.01 0.42 -0.37 -0.04 7.74 7.75 2j55M1 ILE 35 H -0.05 0.57 0.24 -0.55 8.25 8.46 2j55M1 ILE 35 HA -0.10 0.17 0.64 -0.75 4.18 4.14 2j55M1 ILE 35 HB -0.05 0.02 0.15 -0.04 1.89 1.98 2j55M1 ILE 35 HG12 -0.65 0.01 -0.05 -0.04 1.49 0.75 2j55M1 ILE 35 HG13 -0.17 0.00 -0.06 -0.04 1.21 0.93 2j55M1 ILE 35 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2j55M1 ILE 35 HD13 0.04 0.03 -0.23 -0.04 0.88 0.68 2j55M1 CYS 36 H -0.04 0.56 0.24 -0.55 8.50 8.71 2j55M1 CYS 36 HA -0.06 0.05 0.22 -0.75 4.58 4.04 2j55M1 CYS 36 HB2 -0.02 0.15 -0.05 -0.04 2.97 3.01 2j55M1 CYS 36 HB3 -0.02 -0.03 -0.04 -0.04 2.97 2.83 2j55M1 ASP 37 H -0.02 0.14 -0.40 -0.55 8.40 7.57 2j55M1 ASP 37 HA -0.01 0.16 -0.06 -0.75 4.63 3.96 2j55M1 ASP 37 HB2 -0.02 -0.06 -0.27 -0.04 2.71 2.33 2j55M1 ASP 37 HB3 -0.01 0.04 -0.24 -0.04 2.70 2.45 2j55M1 CYS 38 H -0.02 0.48 -0.51 -0.55 8.50 7.90 2j55M1 CYS 38 HA -0.00 0.09 0.67 -0.75 4.58 4.58 2j55M1 CYS 38 HB2 -0.02 0.23 -0.14 -0.04 2.97 3.00 2j55M1 CYS 38 HB3 -0.00 -0.08 -0.00 -0.04 2.97 2.84 2j55M1 SER 39 H 0.00 0.41 -0.24 -0.55 8.46 8.08 2j55M1 SER 39 HA 0.04 0.23 0.69 -0.75 4.49 4.70 2j55M1 SER 39 HB2 0.19 0.02 0.16 -0.04 3.95 4.28 2j55M1 SER 39 HB3 0.01 0.01 -0.12 -0.04 3.93 3.78 2j55M1 GLY 40 H 0.01 0.22 -0.15 -0.55 8.43 7.96 2j55M1 GLY 40 HA2 0.00 -0.01 0.31 -0.51 4.01 3.81 2j55M1 GLY 40 HA3 0.01 0.13 0.72 -0.51 4.01 4.37 2j55M1 GLY 41 H 0.00 0.16 -0.22 -0.55 8.43 7.82 2j55M1 GLY 41 HA2 -0.02 0.15 0.21 -0.51 4.01 3.83 2j55M1 GLY 41 HA3 -0.02 0.08 0.10 -0.51 4.01 3.66 2j55M1 SER 42 H -0.02 0.53 0.05 -0.55 8.46 8.48 2j55M1 SER 42 HA -0.02 0.18 0.50 -0.75 4.49 4.39 2j55M1 SER 42 HB2 -0.02 -0.12 0.16 -0.04 3.95 3.93 2j55M1 SER 42 HB3 -0.02 0.18 -0.12 -0.04 3.93 3.93 2j55M1 LEU 43 H -0.03 0.17 0.10 -0.55 8.37 8.07 2j55M1 LEU 43 HA 0.01 0.07 0.42 -0.75 4.35 4.10 2j55M1 LEU 43 HB2 -0.07 -0.02 0.12 -0.04 1.64 1.63 2j55M1 LEU 43 HB3 -0.03 -0.01 0.07 -0.04 1.64 1.63 2j55M1 LEU 43 HG 0.00 0.06 -0.17 -0.04 1.64 1.49 2j55M1 LEU 43 HD13 0.04 -0.01 0.04 -0.04 0.93 0.95 2j55M1 LEU 43 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 2j55M1 THR 44 H -0.02 0.01 -0.26 -0.55 8.28 7.46 2j55M1 THR 44 HA -0.02 0.19 0.86 -0.75 4.39 4.66 2j55M1 THR 44 HB -0.03 0.07 0.09 -0.04 4.32 4.41 2j55M1 THR 44 HG23 -0.04 -0.00 -0.23 -0.04 1.22 0.91 2j55M1 ASN 45 H -0.02 0.02 -0.25 -0.55 8.53 7.73 2j55M1 ASN 45 HA -0.02 0.27 0.93 -0.75 4.76 5.18 2j55M1 ASN 45 HB2 -0.02 -0.09 -0.07 -0.04 2.88 2.66 2j55M1 ASN 45 HB3 -0.02 0.15 -0.02 -0.04 2.79 2.86 2j55M1 ASN 45 HD21 -0.01 0.03 -0.11 -0.04 7.03 6.90 2j55M1 ASN 45 HD22 -0.02 -0.04 -0.11 -0.04 7.74 7.54 2j55M1 CYS 46 H -0.03 0.14 0.06 -0.55 8.50 8.12 2j55M1 CYS 46 HA -0.04 0.09 0.44 -0.75 4.58 4.31 2j55M1 CYS 46 HB2 -0.05 -0.04 -0.02 -0.04 2.97 2.82 2j55M1 CYS 46 HB3 -0.09 0.11 -0.18 -0.04 2.97 2.78 2j55M1 PRO 47 HA -0.05 0.28 0.13 -0.51 4.44 4.29 2j55M1 PRO 47 HB2 -0.19 0.08 -0.14 -0.04 2.28 1.99 2j55M1 PRO 47 HB3 -0.02 0.21 -0.20 -0.04 2.02 1.97 2j55M1 PRO 47 HG2 0.14 0.04 -0.09 -0.04 2.03 2.08 2j55M1 PRO 47 HG3 0.03 -0.09 -0.15 -0.04 2.03 1.78 2j55M1 PRO 47 HD2 -0.05 0.05 0.05 -0.04 3.68 3.69 2j55M1 PRO 47 HD3 -0.02 0.10 0.13 -0.04 3.65 3.83 2j55M1 PRO 48 HA -0.07 0.03 0.50 -0.51 4.44 4.39 2j55M1 PRO 48 HB2 -0.02 0.01 -0.07 -0.04 2.28 2.16 2j55M1 PRO 48 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.03 2j55M1 PRO 48 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 2j55M1 PRO 48 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 2j55M1 PRO 48 HD2 -0.04 0.10 0.15 -0.04 3.68 3.86 2j55M1 PRO 48 HD3 -0.03 0.26 0.17 -0.04 3.65 4.00 2j55M1 GLY 49 H -0.07 0.13 0.13 -0.55 8.43 8.07 2j55M1 GLY 49 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.78 2j55M1 GLY 49 HA3 -0.00 0.13 0.56 -0.51 4.01 4.19 2j55M1 THR 50 H -0.28 0.32 -0.52 -0.55 8.28 7.25 2j55M1 THR 50 HA -0.34 0.23 0.46 -0.75 4.39 3.99 2j55M1 THR 50 HB -0.27 -0.10 -0.07 -0.04 4.32 3.84 2j55M1 THR 50 HG23 -1.03 0.02 -0.29 -0.04 1.22 -0.11 2j55M1 LYS 51 H -0.10 0.40 0.30 -0.55 8.42 8.47 2j55M1 LYS 51 HA -0.04 0.11 0.81 -0.75 4.32 4.45 2j55M1 LYS 51 HB2 -0.02 -0.05 -0.02 -0.04 1.87 1.74 2j55M1 LYS 51 HB3 -0.01 -0.10 0.04 -0.04 1.79 1.68 2j55M1 LYS 51 HG2 -0.02 0.11 -0.07 -0.04 1.46 1.44 2j55M1 LYS 51 HG3 -0.00 0.08 -0.11 -0.04 1.46 1.39 2j55M1 LYS 51 HD2 -0.01 -0.12 -0.13 -0.04 1.69 1.39 2j55M1 LYS 51 HD3 -0.04 0.18 -0.50 -0.04 1.68 1.28 2j55M1 LYS 51 HE2 0.01 0.19 -0.08 -0.04 2.99 3.07 2j55M1 LYS 51 HE3 0.01 -0.07 -0.10 -0.04 2.99 2.78 2j55M1 LEU 52 H -0.02 0.11 0.18 -0.55 8.37 8.10 2j55M1 LEU 52 HA -0.02 0.17 0.68 -0.75 4.35 4.43 2j55M1 LEU 52 HB2 -0.02 -0.06 0.06 -0.04 1.64 1.58 2j55M1 LEU 52 HB3 -0.01 -0.07 0.21 -0.04 1.64 1.72 2j55M1 LEU 52 HG -0.00 0.17 -0.14 -0.04 1.64 1.63 2j55M1 LEU 52 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2j55M1 LEU 52 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.82 2j55M1 ALA 53 H 0.01 0.61 0.37 -0.55 8.40 8.85 2j55M1 ALA 53 HA 0.05 -0.05 0.51 -0.75 4.34 4.09 2j55M1 ALA 53 HB3 0.08 -0.06 0.19 -0.04 1.41 1.58 2j55M1 THR 54 H 0.08 0.25 0.19 -0.55 8.28 8.26 2j55M1 THR 54 HA 0.02 0.20 0.86 -0.75 4.39 4.71 2j55M1 THR 54 HB 0.02 -0.04 0.08 -0.04 4.32 4.33 2j55M1 THR 54 HG23 0.02 0.02 -0.13 -0.04 1.22 1.09 2j55M1 ALA 55 H 0.15 0.27 0.03 -0.55 8.40 8.30 2j55M1 ALA 55 HA -0.02 0.17 0.75 -0.75 4.34 4.50 2j55M1 ALA 55 HB3 0.28 -0.03 -0.01 -0.04 1.41 1.61 2j55M1 SER 56 H -0.41 0.30 0.03 -0.55 8.46 7.83 2j55M1 SER 56 HA -0.33 0.19 0.36 -0.75 4.49 3.96 2j55M1 SER 56 HB2 -0.14 -0.01 -0.32 -0.04 3.95 3.45 2j55M1 SER 56 HB3 -0.06 0.09 -0.69 -0.04 3.93 3.22 2j55M1 VAL 58 HA 0.08 0.01 0.35 -0.75 4.13 3.82 2j55M1 VAL 58 HB 0.03 -0.10 0.01 -0.04 2.12 2.02 2j55M1 VAL 58 HG13 -0.14 -0.03 -0.21 -0.04 0.97 0.56 2j55M1 VAL 58 HG23 0.02 0.02 -0.06 -0.04 0.95 0.89 2j55M1 ALA 59 H 0.15 0.27 0.24 -0.55 8.40 8.51 2j55M1 ALA 59 HA 0.21 0.07 0.28 -0.75 4.34 4.15 2j55M1 ALA 59 HB3 0.19 0.07 0.02 -0.04 1.41 1.65 2j55M1 SER 60 H 0.08 0.15 0.11 -0.55 8.46 8.24 2j55M1 SER 60 HA 0.14 0.29 0.91 -0.75 4.49 5.08 2j55M1 SER 60 HB2 0.10 -0.08 -0.15 -0.04 3.95 3.78 2j55M1 SER 60 HB3 0.09 0.03 -0.16 -0.04 3.93 3.85 2j55M1 CYS 61 H 0.26 0.69 0.34 -0.55 8.50 9.24 2j55M1 CYS 61 HA 0.26 0.19 0.99 -0.75 4.58 5.26 2j55M1 CYS 61 HB2 0.44 -0.08 -0.04 -0.04 2.97 3.25 2j55M1 CYS 61 HB3 0.42 0.12 0.07 -0.04 2.97 3.54 2j55M1 TYR 62 H 0.42 0.18 0.12 -0.55 8.29 8.46 2j55M1 TYR 62 HA 0.06 0.13 0.55 -0.75 4.56 4.54 2j55M1 TYR 62 HB2 0.09 0.02 0.02 -0.04 3.06 3.14 2j55M1 TYR 62 HB3 0.14 0.00 0.11 -0.04 2.98 3.19 2j55M1 TYR 62 HD2 -0.02 -0.02 -0.21 -0.04 7.15 6.86 2j55M1 TYR 62 HE2 -0.06 0.15 -0.11 -0.04 6.85 6.79 2j55M1 ASN 63 H -0.64 0.78 0.27 -0.55 8.53 8.40 2j55M1 ASN 63 HA -1.30 0.23 0.96 -0.75 4.76 3.90 2j55M1 ASN 63 HB2 -2.46 0.09 0.01 -0.04 2.88 0.47 2j55M1 ASN 63 HB3 -0.74 -0.03 0.18 -0.04 2.79 2.15 2j55M1 ASN 63 HD21 -0.40 0.03 -0.02 -0.04 7.03 6.60 2j55M1 ASN 63 HD22 -0.57 0.07 -0.02 -0.04 7.74 7.18 2j55M1 PRO 64 HA -0.19 0.10 0.09 -0.51 4.44 3.93 2j55M1 PRO 64 HB2 -0.04 0.03 -0.01 -0.04 2.28 2.22 2j55M1 PRO 64 HB3 0.08 0.10 0.02 -0.04 2.02 2.18 2j55M1 PRO 64 HG2 -0.12 -0.09 -0.14 -0.04 2.03 1.64 2j55M1 PRO 64 HG3 -0.04 0.16 -0.31 -0.04 2.03 1.80 2j55M1 PRO 64 HD2 -0.55 -0.01 0.07 -0.04 3.68 3.15 2j55M1 PRO 64 HD3 -0.12 0.33 0.12 -0.04 3.65 3.94 2j55M1 THR 65 H -0.46 0.02 -0.54 -0.55 8.28 6.74 2j55M1 THR 65 HA -0.12 0.13 0.39 -0.75 4.39 4.03 2j55M1 THR 65 HB -0.27 -0.05 0.05 -0.04 4.32 4.01 2j55M1 THR 65 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.02 2j55M1 ASP 66 H -0.33 0.15 -0.03 -0.55 8.40 7.64 2j55M1 ASP 66 HA -0.09 0.31 1.04 -0.75 4.63 5.14 2j55M1 ASP 66 HB2 -0.05 0.03 0.15 -0.04 2.71 2.80 2j55M1 ASP 66 HB3 -0.08 0.02 -0.09 -0.04 2.70 2.52 2j55M1 GLY 67 H -0.32 0.29 -0.12 -0.55 8.43 7.73 2j55M1 GLY 67 HA2 -0.08 0.04 0.23 -0.51 4.01 3.69 2j55M1 GLY 67 HA3 -0.01 0.09 0.46 -0.51 4.01 4.04 2j55M1 GLN 68 H -0.26 -0.04 -0.39 -0.55 8.47 7.24 2j55M1 GLN 68 HA -0.14 0.14 0.51 -0.75 4.36 4.11 2j55M1 GLN 68 HB2 -0.35 -0.06 -0.07 -0.04 2.15 1.63 2j55M1 GLN 68 HB3 -0.50 0.02 0.03 -0.04 2.02 1.52 2j55M1 GLN 68 HG2 -0.10 0.10 -0.13 -0.04 2.40 2.23 2j55M1 GLN 68 HG3 -0.07 -0.02 -0.03 -0.04 2.39 2.23 2j55M1 GLN 68 HE21 -0.05 -0.02 -0.04 -0.04 6.97 6.81 2j55M1 GLN 68 HE22 -0.06 0.12 -0.15 -0.04 7.69 7.56 2j55M1 SER 69 H -0.15 0.12 0.19 -0.55 8.46 8.08 2j55M1 SER 69 HA 0.03 0.27 0.94 -0.75 4.49 4.98 2j55M1 SER 69 HB2 0.01 -0.06 0.14 -0.04 3.95 4.00 2j55M1 SER 69 HB3 0.05 0.08 -0.12 -0.04 3.93 3.90 2j55M1 TYR 70 H 0.36 0.70 0.23 -0.55 8.29 9.04 2j55M1 TYR 70 HA 0.09 0.09 0.84 -0.75 4.56 4.82 2j55M1 TYR 70 HB2 0.38 -0.01 -0.03 -0.04 3.06 3.35 2j55M1 TYR 70 HB3 0.14 0.14 0.02 -0.04 2.98 3.24 2j55M1 TYR 70 HD2 0.01 0.07 -0.20 -0.04 7.15 6.99 2j55M1 TYR 70 HE2 -0.16 -0.03 -0.10 -0.04 6.85 6.52 2j55M1 LEU 71 H 0.16 0.63 0.21 -0.55 8.37 8.82 2j55M1 LEU 71 HA 0.11 0.21 0.75 -0.75 4.35 4.66 2j55M1 LEU 71 HB2 0.08 0.10 -0.03 -0.04 1.64 1.75 2j55M1 LEU 71 HB3 0.05 -0.23 0.06 -0.04 1.64 1.49 2j55M1 LEU 71 HG 0.05 0.08 -0.18 -0.04 1.64 1.54 2j55M1 LEU 71 HD13 0.16 0.03 -0.28 -0.04 0.93 0.80 2j55M1 LEU 71 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2j55M1 ILE 72 H 0.03 0.75 0.32 -0.55 8.25 8.80 2j55M1 ILE 72 HA -0.15 0.21 0.87 -0.75 4.18 4.35 2j55M1 ILE 72 HB -0.28 -0.01 0.09 -0.04 1.89 1.66 2j55M1 ILE 72 HG12 0.04 0.05 -0.03 -0.04 1.49 1.51 2j55M1 ILE 72 HG13 -0.14 0.07 0.02 -0.04 1.21 1.12 2j55M1 ILE 72 HG23 -0.71 0.06 -0.31 -0.04 0.93 -0.07 2j55M1 ILE 72 HD13 -0.23 -0.01 -0.25 -0.04 0.88 0.35 2j55M1 ALA 73 H -0.20 0.53 0.14 -0.55 8.40 8.32 2j55M1 ALA 73 HA -0.16 0.15 0.78 -0.75 4.34 4.36 2j55M1 ALA 73 HB3 -0.11 -0.01 -0.03 -0.04 1.41 1.23 2j55M1 TYR 74 H -0.03 0.25 0.04 -0.55 8.29 8.00 2j55M1 TYR 74 HA 0.01 0.36 0.79 -0.75 4.56 4.96 2j55M1 TYR 74 HB2 0.02 0.02 0.18 -0.04 3.06 3.24 2j55M1 TYR 74 HB3 0.07 -0.05 0.12 -0.04 2.98 3.08 2j55M1 TYR 74 HD2 0.01 0.08 -0.09 -0.04 7.15 7.11 2j55M1 TYR 74 HE2 0.04 -0.03 -0.17 -0.04 6.85 6.65 2j55M1 ARG 75 H 0.00 0.40 -0.08 -0.55 8.46 8.23 2j55M1 ARG 75 HA 0.10 0.22 0.54 -0.75 4.34 4.45 2j55M1 ARG 75 HB2 0.01 -0.10 0.06 -0.04 1.90 1.83 2j55M1 ARG 75 HB3 0.03 0.15 -0.01 -0.04 1.80 1.93 2j55M1 ARG 75 HG2 -0.01 0.06 -0.46 -0.04 1.67 1.22 2j55M1 ARG 75 HG3 -0.04 -0.09 -0.31 -0.04 1.67 1.19 2j55M1 ARG 75 HD2 -0.04 -0.07 -0.10 -0.04 3.22 2.97 2j55M1 ARG 75 HD3 -0.03 -0.05 -0.04 -0.04 3.22 3.07 2j55M1 ASP 76 H 0.15 0.49 0.36 -0.55 8.40 8.86 2j55M1 ASP 76 HA 0.09 0.15 1.05 -0.75 4.63 5.16 2j55M1 ASP 76 HB2 0.13 0.10 -0.16 -0.04 2.71 2.75 2j55M1 ASP 76 HB3 0.05 -0.05 0.02 -0.04 2.70 2.68 2j55M1 CYS 77 H -0.11 0.74 0.45 -0.55 8.50 9.03 2j55M1 CYS 77 HA -0.05 0.28 0.92 -0.75 4.58 4.98 2j55M1 CYS 77 HB2 -0.05 -0.05 0.08 -0.04 2.97 2.91 2j55M1 CYS 77 HB3 -0.08 -0.01 -0.03 -0.04 2.97 2.82 2j55M1 CYS 78 H -0.07 0.35 0.33 -0.55 8.50 8.56 2j55M1 CYS 78 HA -0.03 0.28 0.81 -0.75 4.58 4.89 2j55M1 CYS 78 HB2 -0.02 0.01 -0.12 -0.04 2.97 2.80 2j55M1 CYS 78 HB3 -0.02 -0.09 -0.26 -0.04 2.97 2.56 2j55M1 GLY 79 H 0.03 0.29 0.18 -0.55 8.43 8.37 2j55M1 GLY 79 HA2 0.05 -0.10 0.35 -0.51 4.01 3.79 2j55M1 GLY 79 HA3 0.05 0.18 0.58 -0.51 4.01 4.31 2j55M1 TYR 80 H 0.13 0.19 -0.24 -0.55 8.29 7.82 2j55M1 TYR 80 HA -0.06 0.08 0.47 -0.75 4.56 4.30 2j55M1 TYR 80 HB2 -0.25 -0.09 -0.21 -0.04 3.06 2.47 2j55M1 TYR 80 HB3 -0.15 0.27 -0.10 -0.04 2.98 2.96 2j55M1 TYR 80 HD2 -0.36 0.14 -0.25 -0.04 7.15 6.63 2j55M1 TYR 80 HE2 -0.13 0.04 -0.06 -0.04 6.85 6.65 2j55M1 ASN 81 H 0.01 0.10 0.03 -0.55 8.53 8.12 2j55M1 ASN 81 HA 0.08 -0.00 0.55 -0.75 4.76 4.63 2j55M1 ASN 81 HB2 0.00 -0.05 0.10 -0.04 2.88 2.89 2j55M1 ASN 81 HB3 0.04 0.07 0.01 -0.04 2.79 2.87 2j55M1 ASN 81 HD21 0.02 -0.02 0.01 -0.04 7.03 6.99 2j55M1 ASN 81 HD22 0.01 -0.01 0.00 -0.04 7.74 7.69 2j55M1 VAL 82 H 0.11 -0.01 0.17 -0.55 8.24 7.96 2j55M1 VAL 82 HA 0.07 0.15 0.58 -0.75 4.13 4.18 2j55M1 VAL 82 HB 0.18 0.04 0.15 -0.04 2.12 2.45 2j55M1 VAL 82 HG13 0.06 -0.02 -0.00 -0.04 0.97 0.97 2j55M1 VAL 82 HG23 0.16 -0.06 -0.05 -0.04 0.95 0.96 2j55M1 SER 83 H -0.25 0.50 0.29 -0.55 8.46 8.46 2j55M1 SER 83 HA 0.07 0.09 0.33 -0.75 4.49 4.24 2j55M1 SER 83 HB2 -0.16 0.01 0.05 -0.04 3.95 3.81 2j55M1 SER 83 HB3 -0.71 0.18 0.13 -0.04 3.93 3.49 2j55M1 GLY 84 H -0.01 0.07 -0.23 -0.55 8.43 7.71 2j55M1 GLY 84 HA2 0.01 -0.02 0.19 -0.51 4.01 3.68 2j55M1 GLY 84 HA3 0.02 0.10 0.41 -0.51 4.01 4.03 2j55M1 ARG 85 H -0.03 0.02 -0.45 -0.55 8.46 7.44 2j55M1 ARG 85 HA 0.00 0.22 0.98 -0.75 4.34 4.79 2j55M1 ARG 85 HB2 -0.01 0.01 -0.13 -0.04 1.90 1.72 2j55M1 ARG 85 HB3 0.00 -0.06 0.06 -0.04 1.80 1.76 2j55M1 ARG 85 HG2 0.01 0.01 -0.16 -0.04 1.67 1.50 2j55M1 ARG 85 HG3 0.01 0.08 -0.20 -0.04 1.67 1.53 2j55M1 ARG 85 HD2 0.03 -0.05 0.01 -0.04 3.22 3.17 2j55M1 ARG 85 HD3 0.02 0.42 0.09 -0.04 3.22 3.70 2j55M1 CYS 86 H 0.01 0.11 0.10 -0.55 8.50 8.17 2j55M1 CYS 86 HA 0.01 0.06 0.35 -0.75 4.58 4.25 2j55M1 CYS 86 HB2 -0.01 -0.04 0.22 -0.04 2.97 3.10 2j55M1 CYS 86 HB3 0.01 0.08 0.15 -0.04 2.97 3.16 2j55M1 PRO 87 HA 0.00 0.26 0.61 -0.51 4.44 4.81 2j55M1 PRO 87 HB2 0.00 0.03 -0.04 -0.04 2.28 2.23 2j55M1 PRO 87 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.94 2j55M1 PRO 87 HG2 0.01 0.01 0.07 -0.04 2.03 2.09 2j55M1 PRO 87 HG3 0.01 0.04 -0.01 -0.04 2.03 2.04 2j55M1 PRO 87 HD2 0.01 0.04 0.13 -0.04 3.68 3.82 2j55M1 PRO 87 HD3 0.01 0.11 -0.20 -0.04 3.65 3.52 2j55M1 CYS 88 H -0.01 0.61 0.29 -0.55 8.50 8.84 2j55M1 CYS 88 HA 0.03 0.12 0.69 -0.75 4.58 4.67 2j55M1 CYS 88 HB2 -0.02 -0.05 -0.15 -0.04 2.97 2.70 2j55M1 CYS 88 HB3 0.05 0.04 -0.03 -0.04 2.97 2.98 2j55M1 LEU 89 H 0.01 0.18 -0.02 -0.55 8.37 7.99 2j55M1 LEU 89 HA -0.08 0.31 0.59 -0.75 4.35 4.41 2j55M1 LEU 89 HB2 -0.05 -0.00 0.10 -0.04 1.64 1.64 2j55M1 LEU 89 HB3 -0.03 -0.07 0.12 -0.04 1.64 1.62 2j55M1 LEU 89 HG -0.06 -0.01 -0.18 -0.04 1.64 1.35 2j55M1 LEU 89 HD13 -0.09 0.07 0.00 -0.04 0.93 0.86 2j55M1 LEU 89 HD23 -0.05 -0.03 -0.02 -0.04 0.89 0.75 2j55M1 ASN 90 H -0.15 0.48 0.11 -0.55 8.53 8.42 2j55M1 ASN 90 HA -0.21 0.08 0.75 -0.75 4.76 4.63 2j55M1 ASN 90 HB2 -0.40 0.10 -0.08 -0.04 2.88 2.47 2j55M1 ASN 90 HB3 -0.84 -0.02 0.20 -0.04 2.79 2.08 2j55M1 ASN 90 HD21 0.34 0.25 0.09 -0.04 7.03 7.68 2j55M1 ASN 90 HD22 -0.00 0.37 0.02 -0.04 7.74 8.09 2j55M1 THR 91 H -0.32 0.05 0.23 -0.55 8.28 7.70 2j55M1 THR 91 HA -0.16 0.21 0.74 -0.75 4.39 4.43 2j55M1 THR 91 HB -0.08 -0.04 0.18 -0.04 4.32 4.34 2j55M1 THR 91 HG23 -0.09 0.02 -0.29 -0.04 1.22 0.82 2j55M1 GLU 92 H -0.29 0.49 0.19 -0.55 8.60 8.44 2j55M1 GLU 92 HA -0.08 -0.03 0.55 -0.75 4.29 3.98 2j55M1 GLU 92 HB2 -0.17 -0.00 0.10 -0.04 2.09 1.98 2j55M1 GLU 92 HB3 -0.03 0.01 0.10 -0.04 1.99 2.02 2j55M1 GLU 92 HG2 -0.56 0.13 0.25 -0.04 2.34 2.13 2j55M1 GLU 92 HG3 -0.31 -0.03 0.12 -0.04 2.34 2.08 2j55M1 GLY 93 H -0.07 0.11 0.32 -0.55 8.43 8.25 2j55M1 GLY 93 HA2 -0.12 -0.05 0.36 -0.51 4.01 3.69 2j55M1 GLY 93 HA3 -0.14 0.08 0.62 -0.51 4.01 4.06 2j55M1 GLU 94 H -0.07 0.46 -0.16 -0.55 8.60 8.29 2j55M1 GLU 94 HA 0.02 0.32 0.38 -0.75 4.29 4.26 2j55M1 GLU 94 HB2 -0.07 -0.09 0.01 -0.04 2.09 1.90 2j55M1 GLU 94 HB3 -0.05 -0.09 0.13 -0.04 1.99 1.95 2j55M1 GLU 94 HG2 0.03 0.37 0.25 -0.04 2.34 2.95 2j55M1 GLU 94 HG3 -0.04 0.02 0.06 -0.04 2.34 2.33 2j55M1 LEU 95 H 0.08 0.39 0.11 -0.55 8.37 8.40 2j55M1 LEU 95 HA -0.04 0.13 0.82 -0.75 4.35 4.50 2j55M1 LEU 95 HB2 0.06 0.03 0.02 -0.04 1.64 1.71 2j55M1 LEU 95 HB3 -0.11 -0.09 0.10 -0.04 1.64 1.51 2j55M1 LEU 95 HG -0.04 0.23 0.02 -0.04 1.64 1.81 2j55M1 LEU 95 HD13 0.08 -0.03 0.01 -0.04 0.93 0.95 2j55M1 LEU 95 HD23 -0.07 -0.00 -0.22 -0.04 0.89 0.56 2j55M1 PRO 96 HA -0.04 0.13 0.53 -0.51 4.44 4.55 2j55M1 PRO 96 HB2 -0.33 -0.08 -0.02 -0.04 2.28 1.81 2j55M1 PRO 96 HB3 0.05 0.01 0.13 -0.04 2.02 2.17 2j55M1 PRO 96 HG2 0.04 0.04 0.06 -0.04 2.03 2.13 2j55M1 PRO 96 HG3 -0.00 0.10 0.06 -0.04 2.03 2.14 2j55M1 PRO 96 HD2 -0.26 0.07 0.16 -0.04 3.68 3.60 2j55M1 PRO 96 HD3 -0.07 0.23 0.21 -0.04 3.65 3.98 2j55M1 VAL 97 H 0.02 0.14 0.12 -0.55 8.24 7.98 2j55M1 VAL 97 HA 0.02 0.14 0.03 -0.75 4.13 3.56 2j55M1 VAL 97 HB 0.02 0.00 0.10 -0.04 2.12 2.20 2j55M1 VAL 97 HG13 0.09 0.00 -0.03 -0.04 0.97 1.00 2j55M1 VAL 97 HG23 0.01 0.01 0.01 -0.04 0.95 0.95 2j55M1 TYR 98 H 0.03 0.03 -0.25 -0.55 8.29 7.54 2j55M1 TYR 98 HA 0.04 0.11 0.49 -0.75 4.56 4.45 2j55M1 TYR 98 HB2 0.03 0.03 0.12 -0.04 3.06 3.20 2j55M1 TYR 98 HB3 0.02 -0.03 0.06 -0.04 2.98 3.00 2j55M1 TYR 98 HD2 0.03 -0.03 -0.08 -0.04 7.15 7.04 2j55M1 TYR 98 HE2 0.03 0.00 -0.03 -0.04 6.85 6.81 2j55M1 ARG 99 H -0.32 0.44 -0.36 -0.55 8.46 7.67 2j55M1 ARG 99 HA 0.01 0.18 0.78 -0.75 4.34 4.56 2j55M1 ARG 99 HB2 -0.07 0.06 0.08 -0.04 1.90 1.92 2j55M1 ARG 99 HB3 0.09 -0.02 0.10 -0.04 1.80 1.93 2j55M1 ARG 99 HG2 -0.39 -0.12 -0.31 -0.04 1.67 0.81 2j55M1 ARG 99 HG3 -0.10 -0.00 -0.03 -0.04 1.67 1.49 2j55M1 ARG 99 HD2 0.09 0.13 -0.03 -0.04 3.22 3.37 2j55M1 ARG 99 HD3 0.11 -0.04 -0.04 -0.04 3.22 3.21 2j55M1 PRO 100 HA 0.20 0.02 0.11 -0.51 4.44 4.26 2j55M1 PRO 100 HB2 0.40 0.03 -0.01 -0.04 2.28 2.65 2j55M1 PRO 100 HB3 0.18 0.04 0.12 -0.04 2.02 2.32 2j55M1 PRO 100 HG2 0.08 -0.02 0.04 -0.04 2.03 2.09 2j55M1 PRO 100 HG3 0.10 0.01 0.05 -0.04 2.03 2.15 2j55M1 PRO 100 HD2 0.05 0.13 -0.08 -0.04 3.68 3.74 2j55M1 PRO 100 HD3 0.08 0.20 -0.14 -0.04 3.65 3.75 2j55M1 GLU 101 H -0.04 0.03 -0.44 -0.55 8.60 7.62 2j55M1 GLU 101 HA -0.25 0.09 0.27 -0.75 4.29 3.64 2j55M1 GLU 101 HB2 -0.43 0.03 0.13 -0.04 2.09 1.77 2j55M1 GLU 101 HB3 -0.21 -0.08 0.07 -0.04 1.99 1.73 2j55M1 GLU 101 HG2 -1.14 0.11 -0.20 -0.04 2.34 1.07 2j55M1 GLU 101 HG3 -0.50 -0.05 -0.03 -0.04 2.34 1.72 2j55M1 PHE 102 H 0.04 0.52 -0.34 -0.55 8.34 8.01 2j55M1 PHE 102 HA 0.00 0.44 0.85 -0.75 4.62 5.16 2j55M1 PHE 102 HB2 -0.02 -0.07 0.09 -0.04 3.15 3.11 2j55M1 PHE 102 HB3 -0.01 0.05 0.25 -0.04 3.06 3.30 2j55M1 PHE 102 HD2 -0.01 0.14 -0.02 -0.04 7.28 7.35 2j55M1 PHE 102 HE2 -0.00 -0.08 -0.07 -0.04 7.38 7.18 2j55M1 PHE 102 HZ -0.00 -0.07 -0.04 -0.04 7.32 7.17 2j55M1 ALA 103 H 0.21 0.47 -0.09 -0.55 8.40 8.45 2j55M1 ALA 103 HA 0.10 0.18 0.65 -0.75 4.34 4.52 2j55M1 ALA 103 HB3 0.14 -0.01 -0.16 -0.04 1.41 1.33 2j55M1 ASN 104 H 0.06 0.13 0.14 -0.55 8.53 8.31 2j55M1 ASN 104 HA 0.24 0.28 0.90 -0.75 4.76 5.42 2j55M1 ASN 104 HB2 -0.02 0.01 0.11 -0.04 2.88 2.93 2j55M1 ASN 104 HB3 0.01 0.11 -0.09 -0.04 2.79 2.78 2j55M1 ASN 104 HD21 -0.14 0.22 -0.05 -0.04 7.03 7.01 2j55M1 ASN 104 HD22 -0.20 0.30 -0.13 -0.04 7.74 7.67 2j55M1 ASP 105 H -0.01 0.04 -0.05 -0.55 8.40 7.83 2j55M1 ASP 105 HA -0.10 0.24 0.86 -0.75 4.63 4.88 2j55M1 ASP 105 HB2 -0.07 -0.04 -0.10 -0.04 2.71 2.46 2j55M1 ASP 105 HB3 -0.08 -0.01 0.08 -0.04 2.70 2.65 2j55M1 ILE 106 H -0.16 0.11 -0.22 -0.55 8.25 7.43 2j55M1 ILE 106 HA -0.33 -0.01 0.49 -0.75 4.18 3.58 2j55M1 ILE 106 HB -0.99 0.19 0.03 -0.04 1.89 1.08 2j55M1 ILE 106 HG12 -0.24 -0.04 -0.01 -0.04 1.49 1.16 2j55M1 ILE 106 HG13 -0.13 -0.12 -0.06 -0.04 1.21 0.85 2j55M1 ILE 106 HG23 -1.42 -0.01 -0.22 -0.04 0.93 -0.77 2j55M1 ILE 106 HD13 -0.04 0.06 0.02 -0.04 0.88 0.87 2j55M1 ILE 107 H -0.30 0.11 0.12 -0.55 8.25 7.63 2j55M1 ILE 107 HA -0.14 0.14 0.73 -0.75 4.18 4.16 2j55M1 ILE 107 HB -0.21 -0.04 0.21 -0.04 1.89 1.81 2j55M1 ILE 107 HG12 -0.15 -0.01 0.11 -0.04 1.49 1.40 2j55M1 ILE 107 HG13 -0.08 -0.03 0.09 -0.04 1.21 1.15 2j55M1 ILE 107 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.78 2j55M1 ILE 107 HD13 -0.15 0.02 -0.07 -0.04 0.88 0.64 2j55M1 TRP 108 H 0.05 0.37 0.05 -0.55 7.97 7.90 2j55M1 TRP 108 HA -0.02 0.01 0.53 -0.75 4.62 4.39 2j55M1 TRP 108 HB2 0.07 0.14 0.25 -0.04 3.23 3.65 2j55M1 TRP 108 HB3 0.08 0.14 0.11 -0.04 3.23 3.52 2j55M1 TRP 108 HD1 0.05 0.09 0.08 -0.04 7.22 7.40 2j55M1 TRP 108 HE1 0.04 0.57 0.14 -0.04 10.20 10.90 2j55M1 TRP 108 HE3 0.35 -0.08 -0.16 -0.04 7.59 7.65 2j55M1 TRP 108 HZ2 0.03 0.25 -0.00 -0.04 7.44 7.68 2j55M1 TRP 108 HZ3 0.19 -0.08 -0.06 -0.04 7.13 7.14 2j55M1 TRP 108 HH2 0.04 -0.08 -0.09 -0.04 7.19 7.02 2j55M1 CYS 109 H -0.38 0.41 -0.04 -0.55 8.50 7.95 2j55M1 CYS 109 HA 0.01 0.17 0.72 -0.75 4.58 4.73 2j55M1 CYS 109 HB2 -0.25 0.05 -0.03 -0.04 2.97 2.70 2j55M1 CYS 109 HB3 -0.10 0.24 0.03 -0.04 2.97 3.10 2j55M1 PHE 110 H -0.24 0.07 0.03 -0.55 8.34 7.65 2j55M1 PHE 110 HA 0.07 0.06 0.30 -0.75 4.62 4.30 2j55M1 PHE 110 HB2 0.18 -0.02 0.06 -0.04 3.15 3.34 2j55M1 PHE 110 HB3 0.10 0.01 0.08 -0.04 3.06 3.21 2j55M1 PHE 110 HD2 0.28 -0.01 0.03 -0.04 7.28 7.54 2j55M1 PHE 110 HE2 -0.18 0.01 -0.00 -0.04 7.38 7.17 2j55M1 PHE 110 HZ -0.13 -0.01 0.03 -0.04 7.32 7.17 2j55M1 GLY 111 H 0.18 0.14 0.18 -0.55 8.43 8.39 2j55M1 GLY 111 HA2 0.09 0.00 0.39 -0.51 4.01 3.98 2j55M1 GLY 111 HA3 0.10 0.01 0.53 -0.51 4.01 4.14 2j55M1 ALA 112 H 0.06 0.58 -0.33 -0.55 8.40 8.15 2j55M1 ALA 112 HA 0.02 0.29 0.28 -0.75 4.34 4.17 2j55M1 ALA 112 HB3 0.00 0.02 -0.12 -0.04 1.41 1.28 2j55M1 GLU 113 H 0.01 0.10 0.13 -0.55 8.60 8.29 2j55M1 GLU 113 HA 0.01 0.02 0.47 -0.75 4.29 4.04 2j55M1 GLU 113 HB2 -0.00 0.01 0.09 -0.04 2.09 2.14 2j55M1 GLU 113 HB3 0.00 -0.00 0.10 -0.04 1.99 2.06 2j55M1 GLU 113 HG2 -0.00 0.01 0.09 -0.04 2.34 2.40 2j55M1 GLU 113 HG3 0.01 0.05 0.12 -0.04 2.34 2.47 2j55M1 ASP 114 H 0.01 0.13 0.18 -0.55 8.40 8.17 2j55M1 ASP 114 HA 0.01 0.01 0.32 -0.75 4.63 4.22 2j55M1 ASP 114 HB2 0.01 0.20 -0.23 -0.04 2.71 2.65 2j55M1 ASP 114 HB3 0.01 0.00 0.13 -0.04 2.70 2.80 2j55M1 ASP 115 H 0.02 0.22 -0.34 -0.55 8.40 7.76 2j55M1 ASP 115 HA 0.03 0.06 0.17 -0.75 4.63 4.14 2j55M1 ASP 115 HB2 0.02 0.14 -0.21 -0.04 2.71 2.62 2j55M1 ASP 115 HB3 0.03 -0.03 0.12 -0.04 2.70 2.78 2j55M1 ALA 116 H 0.01 0.36 -0.47 -0.55 8.40 7.76 2j55M1 ALA 116 HA 0.01 -0.06 0.35 -0.75 4.34 3.89 2j55M1 ALA 116 HB3 0.00 -0.01 -0.15 -0.04 1.41 1.21 2j55M1 MET 117 H -0.01 -0.03 0.25 -0.55 8.47 8.14 2j55M1 MET 117 HA -0.09 0.20 0.79 -0.75 4.52 4.67 2j55M1 MET 117 HB2 -0.03 0.01 0.04 -0.04 2.15 2.13 2j55M1 MET 117 HB3 -0.08 -0.04 0.10 -0.04 2.03 1.97 2j55M1 MET 117 HG2 -0.02 0.21 -0.37 -0.04 2.63 2.41 2j55M1 MET 117 HG3 -0.02 -0.06 -0.05 -0.04 2.56 2.39 2j55M1 MET 117 HE3 -0.55 -0.00 0.06 -0.04 2.10 1.57 2j55M1 THR 118 H 0.01 -0.09 0.17 -0.55 8.28 7.82 2j55M1 THR 118 HA 0.03 0.19 0.82 -0.75 4.39 4.67 2j55M1 THR 118 HB 0.06 0.22 -0.04 -0.04 4.32 4.52 2j55M1 THR 118 HG23 0.02 0.01 -0.01 -0.04 1.22 1.19 2j55M1 TYR 119 H 0.15 0.12 0.18 -0.55 8.29 8.18 2j55M1 TYR 119 HA 0.02 0.14 0.73 -0.75 4.56 4.69 2j55M1 TYR 119 HB2 -0.03 0.01 0.07 -0.04 3.06 3.07 2j55M1 TYR 119 HB3 -0.01 -0.04 0.16 -0.04 2.98 3.05 2j55M1 TYR 119 HD2 -0.02 -0.05 -0.15 -0.04 7.15 6.89 2j55M1 TYR 119 HE2 -0.02 0.02 -0.14 -0.04 6.85 6.68 2j55M1 HIS 120 H -0.48 0.42 0.37 -0.55 8.41 8.17 2j55M1 HIS 120 HA -0.13 0.18 0.68 -0.75 4.63 4.61 2j55M1 HIS 120 HB2 -0.05 -0.10 -0.22 -0.04 3.26 2.85 2j55M1 HIS 120 HB3 -0.23 0.15 -0.06 -0.04 3.20 3.01 2j55M1 HIS 120 HD2 -0.17 -0.04 -0.18 -0.04 6.97 6.53 2j55M1 HIS 120 HE1 0.12 0.02 -0.04 -0.04 7.75 7.81 2j55M1 CYS 121 H -0.75 0.38 0.40 -0.55 8.50 7.98 2j55M1 CYS 121 HA -0.30 0.04 0.61 -0.75 4.58 4.18 2j55M1 CYS 121 HB2 -0.15 0.08 -0.18 -0.04 2.97 2.67 2j55M1 CYS 121 HB3 -0.45 0.11 -0.26 -0.04 2.97 2.32 2j55M1 THR 122 H 0.01 0.70 0.39 -0.55 8.28 8.84 2j55M1 THR 122 HA 0.07 0.21 1.07 -0.75 4.39 4.99 2j55M1 THR 122 HB 0.12 -0.08 -0.03 -0.04 4.32 4.30 2j55M1 THR 122 HG23 0.27 0.11 -0.16 -0.04 1.22 1.40 2j55M1 ILE 123 H 0.06 0.65 0.27 -0.55 8.25 8.68 2j55M1 ILE 123 HA 0.02 0.10 0.89 -0.75 4.18 4.44 2j55M1 ILE 123 HB -0.01 -0.04 0.04 -0.04 1.89 1.84 2j55M1 ILE 123 HG12 0.01 0.09 -0.06 -0.04 1.49 1.49 2j55M1 ILE 123 HG13 -0.01 0.05 -0.04 -0.04 1.21 1.17 2j55M1 ILE 123 HG23 -0.01 -0.03 -0.47 -0.04 0.93 0.38 2j55M1 ILE 123 HD13 -0.02 -0.02 -0.12 -0.04 0.88 0.69 2j55M1 SER 124 H 0.01 0.63 0.25 -0.55 8.46 8.79 2j55M1 SER 124 HA -0.22 0.28 0.80 -0.75 4.49 4.59 2j55M1 SER 124 HB2 0.10 -0.12 0.07 -0.04 3.95 3.97 2j55M1 SER 124 HB3 -0.04 0.05 -0.02 -0.04 3.93 3.87 2j55M1 PRO 125 HA -0.08 -0.02 0.51 -0.51 4.44 4.33 2j55M1 PRO 125 HB2 -0.06 0.09 -0.08 -0.04 2.28 2.19 2j55M1 PRO 125 HB3 -0.05 0.01 0.10 -0.04 2.02 2.04 2j55M1 PRO 125 HG2 -0.11 -0.06 0.11 -0.04 2.03 1.94 2j55M1 PRO 125 HG3 -0.06 0.05 0.05 -0.04 2.03 2.03 2j55M1 PRO 125 HD2 -0.17 0.56 0.08 -0.04 3.68 4.11 2j55M1 PRO 125 HD3 -0.07 -0.03 -0.14 -0.04 3.65 3.37 2j55M1 ILE 126 H -0.08 0.05 0.15 -0.55 8.25 7.82 2j55M1 ILE 126 HA -0.04 0.22 0.80 -0.75 4.18 4.41 2j55M1 ILE 126 HB -0.03 -0.05 0.09 -0.04 1.89 1.85 2j55M1 ILE 126 HG12 0.04 0.01 -0.10 -0.04 1.49 1.40 2j55M1 ILE 126 HG13 -0.13 0.02 -0.07 -0.04 1.21 0.99 2j55M1 ILE 126 HG23 0.14 0.04 -0.31 -0.04 0.93 0.76 2j55M1 ILE 126 HD13 -0.13 -0.03 -0.04 -0.04 0.88 0.64 2j55M1 VAL 127 H 0.00 0.70 0.28 -0.55 8.24 8.67 2j55M1 VAL 127 HA -0.01 0.13 0.79 -0.75 4.13 4.29 2j55M1 VAL 127 HB -0.02 0.01 0.05 -0.04 2.12 2.13 2j55M1 VAL 127 HG13 -0.03 0.05 -0.10 -0.04 0.97 0.85 2j55M1 VAL 127 HG23 0.02 -0.19 -0.07 -0.04 0.95 0.67 2j55M1 GLY 128 H 0.06 0.12 0.06 -0.55 8.43 8.12 2j55M1 GLY 128 HA2 0.13 0.15 0.29 -0.51 4.01 4.06 2j55M1 GLY 128 HA3 0.06 -0.02 0.45 -0.51 4.01 4.00 2j55M1 LYS 129 H 0.04 0.11 0.12 -0.55 8.42 8.13 2j55M1 LYS 129 HA -0.03 0.24 0.15 -0.75 4.32 3.93 2j55M1 LYS 129 HB2 -0.02 -0.02 0.13 -0.04 1.87 1.92 2j55M1 LYS 129 HB3 -0.12 -0.00 0.22 -0.04 1.79 1.85 2j55M1 LYS 129 HG2 -0.06 0.03 -0.17 -0.04 1.46 1.21 2j55M1 LYS 129 HG3 0.00 0.02 -0.00 -0.04 1.46 1.44 2j55M1 LYS 129 HD2 -0.33 -0.03 0.09 -0.04 1.69 1.38 2j55M1 LYS 129 HD3 -0.53 0.01 -0.04 -0.04 1.68 1.08 2j55M1 LYS 129 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 2j55M1 LYS 129 HE3 -0.08 -0.01 0.03 -0.04 2.99 2.90 2j55M1 ALA 130 H -0.22 0.48 0.26 -0.55 8.40 8.37 2j55M1 ALA 130 HA -0.07 0.01 0.47 -0.75 4.34 4.01 2j55M1 ALA 130 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.39 2j55M1 SER 131 H -0.02 0.02 -0.34 -0.55 8.46 7.58 2j55M1 SER 131 HA 0.00 0.01 0.08 -0.75 4.49 3.82 2j55M1 SER 131 HB2 0.02 -0.01 0.06 -0.04 3.95 3.97 2j55M1 SER 131 HB3 0.02 -0.02 0.00 -0.04 3.93 3.89