============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 21.790 1.196 9.932 -99.200 -91.000 PHE 8 1.000 16.166 -5.213 16.517 -99.200 -91.000 PHE 23 1.000 11.549 -4.116 10.439 -99.200 -91.000 TYR 27 0.840 14.593 4.986 9.486 -99.200 -91.000 PHE 42 1.000 35.179 -5.067 17.630 -99.200 -91.000 PHE 46 1.000 26.244 -5.500 23.102 -99.200 -91.000 TRP 56 1.040 22.386 -8.628 5.432 -99.200 -91.000 TRP6 56 1.020 23.876 -7.576 6.940 -99.200 -91.000 PHE 78 1.000 30.885 -12.564 11.615 -99.200 -91.000 HIS 97 0.900 31.714 -1.060 17.879 -99.200 -91.000 HIS 117 0.900 2.124 8.718 12.157 -99.200 -91.000 TYR 119 0.840 5.771 6.938 13.054 -99.200 -91.000 TYR 120 0.840 8.441 14.798 11.924 -99.200 -91.000 HIS 133 0.900 12.534 -7.868 24.671 -99.200 -91.000 HIS 136 0.900 13.759 -8.066 13.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6aA1 MET 1 HA 0.04 -0.12 0.28 -0.75 4.52 3.96 2j6aA1 MET 1 HB2 0.04 -0.09 0.06 -0.04 2.15 2.11 2j6aA1 MET 1 HB3 0.05 0.22 0.10 -0.04 2.03 2.36 2j6aA1 MET 1 HG2 0.06 -0.05 -0.10 -0.04 2.63 2.51 2j6aA1 MET 1 HG3 0.02 0.02 -0.25 -0.04 2.56 2.32 2j6aA1 MET 1 HE3 0.08 -0.03 -0.22 -0.04 2.10 1.90 2j6aA1 LYS 2 H 0.04 0.04 0.12 -0.55 8.42 8.06 2j6aA1 LYS 2 HA 0.06 0.19 0.44 -0.75 4.32 4.26 2j6aA1 LYS 2 HB2 0.05 -0.15 0.16 -0.04 1.87 1.89 2j6aA1 LYS 2 HB3 0.07 0.18 0.22 -0.04 1.79 2.22 2j6aA1 LYS 2 HG2 0.04 0.19 0.04 -0.04 1.46 1.70 2j6aA1 LYS 2 HG3 0.04 -0.07 0.09 -0.04 1.46 1.48 2j6aA1 LYS 2 HD2 0.06 -0.09 0.07 -0.04 1.69 1.70 2j6aA1 LYS 2 HD3 0.06 0.06 0.17 -0.04 1.68 1.92 2j6aA1 LYS 2 HE2 0.05 -0.03 0.03 -0.04 2.99 3.00 2j6aA1 LYS 2 HE3 0.07 -0.07 0.02 -0.04 2.99 2.98 2j6aA1 PHE 3 H 0.17 0.78 0.35 -0.55 8.34 9.08 2j6aA1 PHE 3 HA -0.08 -0.01 0.42 -0.75 4.62 4.20 2j6aA1 PHE 3 HB2 -0.06 0.03 0.13 -0.04 3.15 3.22 2j6aA1 PHE 3 HB3 -0.03 0.15 0.25 -0.04 3.06 3.39 2j6aA1 PHE 3 HD2 -0.08 -0.01 -0.19 -0.04 7.28 6.95 2j6aA1 PHE 3 HE2 -0.15 -0.01 -0.21 -0.04 7.38 6.96 2j6aA1 PHE 3 HZ -0.19 0.07 0.04 -0.04 7.32 7.20 2j6aA1 LEU 4 H 0.16 0.56 -0.03 -0.55 8.37 8.51 2j6aA1 LEU 4 HA 0.12 -0.01 0.34 -0.75 4.35 4.05 2j6aA1 LEU 4 HB2 0.13 0.05 0.06 -0.04 1.64 1.84 2j6aA1 LEU 4 HB3 0.10 -0.02 0.02 -0.04 1.64 1.69 2j6aA1 LEU 4 HG 0.22 -0.00 -0.30 -0.04 1.64 1.51 2j6aA1 LEU 4 HD13 0.25 -0.01 -0.02 -0.04 0.93 1.11 2j6aA1 LEU 4 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2j6aA1 THR 5 H 0.03 0.34 -0.36 -0.55 8.28 7.74 2j6aA1 THR 5 HA 0.17 0.02 0.33 -0.75 4.39 4.15 2j6aA1 THR 5 HB 0.02 0.19 -0.04 -0.04 4.32 4.45 2j6aA1 THR 5 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.15 2j6aA1 THR 6 H -0.23 0.52 -0.25 -0.55 8.28 7.78 2j6aA1 THR 6 HA -0.01 -0.02 0.35 -0.75 4.39 3.96 2j6aA1 THR 6 HB -0.62 -0.08 0.08 -0.04 4.32 3.65 2j6aA1 THR 6 HG23 -0.67 0.02 0.00 -0.04 1.22 0.53 2j6aA1 ASN 7 H -0.09 0.51 -0.52 -0.55 8.53 7.88 2j6aA1 ASN 7 HA -0.01 0.05 0.57 -0.75 4.76 4.62 2j6aA1 ASN 7 HB2 -0.13 -0.01 0.07 -0.04 2.88 2.77 2j6aA1 ASN 7 HB3 -0.40 0.09 0.02 -0.04 2.79 2.46 2j6aA1 ASN 7 HD21 -0.04 0.26 0.16 -0.04 7.03 7.37 2j6aA1 ASN 7 HD22 -0.12 0.02 -0.16 -0.04 7.74 7.44 2j6aA1 PHE 8 H 0.16 0.54 -0.33 -0.55 8.34 8.15 2j6aA1 PHE 8 HA -0.12 0.16 0.85 -0.75 4.62 4.75 2j6aA1 PHE 8 HB2 -0.07 0.05 0.00 -0.04 3.15 3.09 2j6aA1 PHE 8 HB3 -0.17 -0.03 0.14 -0.04 3.06 2.96 2j6aA1 PHE 8 HD2 -0.31 0.11 -0.11 -0.04 7.28 6.93 2j6aA1 PHE 8 HE2 -0.29 -0.04 -0.28 -0.04 7.38 6.72 2j6aA1 PHE 8 HZ -0.03 0.02 -0.32 -0.04 7.32 6.95 2j6aA1 LEU 9 H 0.21 0.19 -0.07 -0.55 8.37 8.15 2j6aA1 LEU 9 HA 0.04 0.16 0.85 -0.75 4.35 4.65 2j6aA1 LEU 9 HB2 0.13 0.02 0.12 -0.04 1.64 1.86 2j6aA1 LEU 9 HB3 0.03 -0.08 -0.10 -0.04 1.64 1.45 2j6aA1 LEU 9 HG 0.06 0.06 -0.12 -0.04 1.64 1.59 2j6aA1 LEU 9 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.75 2j6aA1 LEU 9 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 2j6aA1 LYS 10 H 0.00 0.25 0.13 -0.55 8.42 8.25 2j6aA1 LYS 10 HA 0.16 0.21 0.91 -0.75 4.32 4.85 2j6aA1 LYS 10 HB2 0.07 0.03 -0.00 -0.04 1.87 1.92 2j6aA1 LYS 10 HB3 0.03 -0.01 -0.14 -0.04 1.79 1.63 2j6aA1 LYS 10 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.38 2j6aA1 LYS 10 HG3 -0.02 0.09 -0.27 -0.04 1.46 1.22 2j6aA1 LYS 10 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.56 2j6aA1 LYS 10 HD3 -0.06 0.00 -0.06 -0.04 1.68 1.52 2j6aA1 LYS 10 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 2j6aA1 LYS 10 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.87 2j6aA1 CYS 11 H 0.04 0.51 0.21 -0.55 8.50 8.71 2j6aA1 CYS 11 HA -0.10 -0.01 0.40 -0.75 4.58 4.11 2j6aA1 CYS 11 HB2 0.09 -0.01 0.18 -0.04 2.97 3.19 2j6aA1 CYS 11 HB3 0.05 0.06 0.14 -0.04 2.97 3.18 2j6aA1 SER 12 H -0.01 0.08 0.17 -0.55 8.46 8.14 2j6aA1 SER 12 HA -0.04 0.24 0.44 -0.75 4.49 4.37 2j6aA1 SER 12 HB2 -0.02 0.01 0.15 -0.04 3.95 4.05 2j6aA1 SER 12 HB3 -0.10 0.05 0.13 -0.04 3.93 3.97 2j6aA1 VAL 13 H 0.01 -0.02 -0.22 -0.55 8.24 7.46 2j6aA1 VAL 13 HA -0.01 0.11 0.69 -0.75 4.13 4.17 2j6aA1 VAL 13 HB 0.01 -0.04 0.09 -0.04 2.12 2.14 2j6aA1 VAL 13 HG13 0.02 -0.03 -0.06 -0.04 0.97 0.85 2j6aA1 VAL 13 HG23 -0.05 0.02 0.02 -0.04 0.95 0.90 2j6aA1 LYS 14 H 0.00 0.20 0.21 -0.55 8.42 8.28 2j6aA1 LYS 14 HA 0.00 0.15 0.29 -0.75 4.32 4.01 2j6aA1 LYS 14 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 2j6aA1 LYS 14 HB3 0.00 0.05 0.10 -0.04 1.79 1.91 2j6aA1 LYS 14 HG2 0.00 0.03 0.08 -0.04 1.46 1.53 2j6aA1 LYS 14 HG3 0.00 0.14 0.12 -0.04 1.46 1.69 2j6aA1 LYS 14 HD2 0.01 -0.23 0.25 -0.04 1.69 1.67 2j6aA1 LYS 14 HD3 0.01 0.02 0.10 -0.04 1.68 1.76 2j6aA1 LYS 14 HE2 0.01 0.02 0.09 -0.04 2.99 3.06 2j6aA1 LYS 14 HE3 0.00 0.37 0.25 -0.04 2.99 3.56 2j6aA1 ALA 15 H 0.01 0.06 -0.19 -0.55 8.40 7.73 2j6aA1 ALA 15 HA 0.01 0.11 0.45 -0.75 4.34 4.15 2j6aA1 ALA 15 HB3 0.01 0.01 0.02 -0.04 1.41 1.42 2j6aA1 CYS 16 H 0.02 0.43 -0.42 -0.55 8.50 7.98 2j6aA1 CYS 16 HA 0.02 0.08 0.59 -0.75 4.58 4.52 2j6aA1 CYS 16 HB2 0.02 0.29 0.05 -0.04 2.97 3.29 2j6aA1 CYS 16 HB3 0.03 -0.05 0.05 -0.04 2.97 2.96 2j6aA1 ASP 17 H 0.01 0.40 -0.29 -0.55 8.40 7.97 2j6aA1 ASP 17 HA 0.01 0.07 0.28 -0.75 4.63 4.24 2j6aA1 ASP 17 HB2 0.01 0.12 0.13 -0.04 2.71 2.92 2j6aA1 ASP 17 HB3 0.00 -0.02 -0.02 -0.04 2.70 2.63 2j6aA1 THR 18 H 0.01 0.13 -0.41 -0.55 8.28 7.46 2j6aA1 THR 18 HA 0.01 0.15 0.52 -0.75 4.39 4.32 2j6aA1 THR 18 HB 0.01 -0.02 0.09 -0.04 4.32 4.35 2j6aA1 THR 18 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 2j6aA1 SER 19 H 0.02 0.50 -0.28 -0.55 8.46 8.16 2j6aA1 SER 19 HA 0.02 0.08 0.67 -0.75 4.49 4.50 2j6aA1 SER 19 HB2 0.02 0.03 0.09 -0.04 3.95 4.04 2j6aA1 SER 19 HB3 0.02 0.13 0.13 -0.04 3.93 4.17 2j6aA1 ASN 20 H 0.02 0.16 0.19 -0.55 8.53 8.35 2j6aA1 ASN 20 HA 0.04 0.19 0.67 -0.75 4.76 4.91 2j6aA1 ASN 20 HB2 0.01 -0.03 0.09 -0.04 2.88 2.91 2j6aA1 ASN 20 HB3 0.02 0.04 0.14 -0.04 2.79 2.95 2j6aA1 ASN 20 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 2j6aA1 ASN 20 HD22 0.01 -0.02 0.05 -0.04 7.74 7.74 2j6aA1 ASP 21 H 0.02 -0.01 -0.30 -0.55 8.40 7.56 2j6aA1 ASP 21 HA 0.01 0.37 0.83 -0.75 4.63 5.08 2j6aA1 ASP 21 HB2 0.01 -0.04 -0.03 -0.04 2.71 2.61 2j6aA1 ASP 21 HB3 -0.00 -0.05 -0.05 -0.04 2.70 2.56 2j6aA1 ASN 22 H 0.05 0.38 -0.37 -0.55 8.53 8.05 2j6aA1 ASN 22 HA 0.05 -0.10 0.64 -0.75 4.76 4.59 2j6aA1 ASN 22 HB2 0.05 -0.14 0.09 -0.04 2.88 2.83 2j6aA1 ASN 22 HB3 0.04 0.12 0.06 -0.04 2.79 2.97 2j6aA1 ASN 22 HD21 0.03 0.05 -0.05 -0.04 7.03 7.01 2j6aA1 ASN 22 HD22 0.03 -0.10 -0.18 -0.04 7.74 7.44 2j6aA1 PHE 23 H 0.08 0.26 -0.49 -0.55 8.34 7.64 2j6aA1 PHE 23 HA -0.02 -0.01 0.47 -0.75 4.62 4.31 2j6aA1 PHE 23 HB2 -0.01 0.04 -0.21 -0.04 3.15 2.93 2j6aA1 PHE 23 HB3 -0.02 -0.03 -0.15 -0.04 3.06 2.82 2j6aA1 PHE 23 HD2 -0.04 0.10 -0.18 -0.04 7.28 7.13 2j6aA1 PHE 23 HE2 -0.14 -0.07 -0.23 -0.04 7.38 6.90 2j6aA1 PHE 23 HZ -0.17 0.01 0.07 -0.04 7.32 7.19 2j6aA1 PRO 24 HA -0.71 0.18 0.39 -0.51 4.44 3.79 2j6aA1 PRO 24 HB2 -0.23 0.16 0.10 -0.04 2.28 2.27 2j6aA1 PRO 24 HB3 -0.82 0.08 0.16 -0.04 2.02 1.39 2j6aA1 PRO 24 HG2 -0.26 0.03 0.01 -0.04 2.03 1.78 2j6aA1 PRO 24 HG3 -0.44 -0.05 0.14 -0.04 2.03 1.64 2j6aA1 PRO 24 HD2 -0.29 0.06 0.28 -0.04 3.68 3.69 2j6aA1 PRO 24 HD3 -0.58 0.04 0.21 -0.04 3.65 3.28 2j6aA1 LEU 25 H -0.01 0.23 0.14 -0.55 8.37 8.19 2j6aA1 LEU 25 HA -0.09 0.04 0.56 -0.75 4.35 4.11 2j6aA1 LEU 25 HB2 -0.42 0.01 -0.08 -0.04 1.64 1.11 2j6aA1 LEU 25 HB3 -0.30 -0.05 -0.18 -0.04 1.64 1.07 2j6aA1 LEU 25 HG -0.03 0.20 -0.14 -0.04 1.64 1.62 2j6aA1 LEU 25 HD13 -0.22 -0.00 -0.29 -0.04 0.93 0.38 2j6aA1 LEU 25 HD23 -0.00 -0.04 -0.30 -0.04 0.89 0.51 2j6aA1 GLN 26 H -0.14 0.65 0.26 -0.55 8.47 8.70 2j6aA1 GLN 26 HA -0.02 0.18 0.83 -0.75 4.36 4.61 2j6aA1 GLN 26 HB2 -0.05 0.04 0.03 -0.04 2.15 2.13 2j6aA1 GLN 26 HB3 -0.07 -0.07 0.14 -0.04 2.02 1.98 2j6aA1 GLN 26 HG2 -0.03 -0.03 -0.29 -0.04 2.40 2.01 2j6aA1 GLN 26 HG3 -0.01 0.07 -0.03 -0.04 2.39 2.38 2j6aA1 GLN 26 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 2j6aA1 GLN 26 HE22 -0.01 -0.00 -0.08 -0.04 7.69 7.55 2j6aA1 TYR 27 H 0.22 0.24 0.11 -0.55 8.29 8.32 2j6aA1 TYR 27 HA -0.02 0.09 0.60 -0.75 4.56 4.48 2j6aA1 TYR 27 HB2 -0.02 0.03 0.09 -0.04 3.06 3.11 2j6aA1 TYR 27 HB3 -0.01 0.04 -0.08 -0.04 2.98 2.89 2j6aA1 TYR 27 HD2 -0.05 0.05 -0.09 -0.04 7.15 7.02 2j6aA1 TYR 27 HE2 -0.08 0.03 -0.09 -0.04 6.85 6.66 2j6aA1 ASP 28 H 0.03 0.66 0.33 -0.55 8.40 8.87 2j6aA1 ASP 28 HA 0.03 0.11 0.79 -0.75 4.63 4.80 2j6aA1 ASP 28 HB2 -0.01 0.05 0.07 -0.04 2.71 2.78 2j6aA1 ASP 28 HB3 0.02 0.01 0.24 -0.04 2.70 2.93 2j6aA1 GLY 29 H 0.05 0.33 0.17 -0.55 8.43 8.43 2j6aA1 GLY 29 HA2 0.06 0.04 0.31 -0.51 4.01 3.92 2j6aA1 GLY 29 HA3 0.04 0.40 0.39 -0.51 4.01 4.33 2j6aA1 SER 30 H 0.03 0.02 -0.20 -0.55 8.46 7.76 2j6aA1 SER 30 HA 0.02 0.13 0.51 -0.75 4.49 4.40 2j6aA1 SER 30 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 2j6aA1 SER 30 HB3 0.02 -0.01 0.08 -0.04 3.93 3.97 2j6aA1 LYS 31 H 0.04 0.25 -0.33 -0.55 8.42 7.83 2j6aA1 LYS 31 HA 0.04 0.19 0.84 -0.75 4.32 4.64 2j6aA1 LYS 31 HB2 0.05 0.05 0.11 -0.04 1.87 2.04 2j6aA1 LYS 31 HB3 0.06 -0.05 0.03 -0.04 1.79 1.79 2j6aA1 LYS 31 HG2 0.04 0.03 -0.07 -0.04 1.46 1.43 2j6aA1 LYS 31 HG3 0.03 -0.09 -0.21 -0.04 1.46 1.16 2j6aA1 LYS 31 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 2j6aA1 LYS 31 HD3 0.07 0.00 -0.04 -0.04 1.68 1.67 2j6aA1 LYS 31 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 2j6aA1 LYS 31 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.94 2j6aA1 CYS 32 H 0.06 0.20 -0.01 -0.55 8.50 8.20 2j6aA1 CYS 32 HA 0.07 0.23 0.76 -0.75 4.58 4.88 2j6aA1 CYS 32 HB2 0.07 0.03 0.09 -0.04 2.97 3.13 2j6aA1 CYS 32 HB3 0.08 0.01 -0.05 -0.04 2.97 2.97 2j6aA1 GLN 33 H 0.05 0.55 0.41 -0.55 8.47 8.94 2j6aA1 GLN 33 HA 0.03 0.14 0.86 -0.75 4.36 4.64 2j6aA1 GLN 33 HB2 0.04 -0.14 0.21 -0.04 2.15 2.21 2j6aA1 GLN 33 HB3 0.03 0.02 0.07 -0.04 2.02 2.09 2j6aA1 GLN 33 HG2 0.03 0.06 -0.10 -0.04 2.40 2.35 2j6aA1 GLN 33 HG3 0.04 0.16 -0.01 -0.04 2.39 2.54 2j6aA1 GLN 33 HE21 0.02 -0.05 0.01 -0.04 6.97 6.91 2j6aA1 GLN 33 HE22 0.03 0.04 0.02 -0.04 7.69 7.74 2j6aA1 LEU 34 H 0.02 0.19 0.23 -0.55 8.37 8.27 2j6aA1 LEU 34 HA 0.03 0.31 0.91 -0.75 4.35 4.85 2j6aA1 LEU 34 HB2 0.01 -0.06 0.06 -0.04 1.64 1.62 2j6aA1 LEU 34 HB3 0.02 0.02 0.02 -0.04 1.64 1.66 2j6aA1 LEU 34 HG 0.02 0.08 0.00 -0.04 1.64 1.71 2j6aA1 LEU 34 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 2j6aA1 LEU 34 HD23 0.05 -0.02 -0.31 -0.04 0.89 0.56 2j6aA1 VAL 35 H 0.03 0.76 0.40 -0.55 8.24 8.87 2j6aA1 VAL 35 HA 0.02 0.11 0.84 -0.75 4.13 4.34 2j6aA1 VAL 35 HB 0.02 0.00 0.03 -0.04 2.12 2.13 2j6aA1 VAL 35 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.72 2j6aA1 VAL 35 HG23 0.03 0.01 -0.16 -0.04 0.95 0.78 2j6aA1 GLN 36 H 0.01 0.13 0.16 -0.55 8.47 8.23 2j6aA1 GLN 36 HA 0.01 0.48 1.07 -0.75 4.36 5.16 2j6aA1 GLN 36 HB2 0.01 -0.07 0.11 -0.04 2.15 2.16 2j6aA1 GLN 36 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 2j6aA1 GLN 36 HG2 0.00 -0.06 -0.09 -0.04 2.40 2.21 2j6aA1 GLN 36 HG3 0.00 -0.02 -0.03 -0.04 2.39 2.29 2j6aA1 GLN 36 HE21 -0.02 0.04 -0.11 -0.04 6.97 6.83 2j6aA1 GLN 36 HE22 -0.01 -0.03 -0.20 -0.04 7.69 7.41 2j6aA1 ASP 37 H 0.01 0.87 0.28 -0.55 8.40 9.01 2j6aA1 ASP 37 HA 0.02 0.08 0.88 -0.75 4.63 4.86 2j6aA1 ASP 37 HB2 0.02 0.06 0.01 -0.04 2.71 2.77 2j6aA1 ASP 37 HB3 0.02 0.10 0.23 -0.04 2.70 3.01 2j6aA1 GLU 38 H 0.03 0.23 0.01 -0.55 8.60 8.32 2j6aA1 GLU 38 HA 0.06 0.18 0.52 -0.75 4.29 4.30 2j6aA1 GLU 38 HB2 0.03 0.00 0.04 -0.04 2.09 2.12 2j6aA1 GLU 38 HB3 0.04 0.02 0.11 -0.04 1.99 2.12 2j6aA1 GLU 38 HG2 0.03 0.03 -0.06 -0.04 2.34 2.30 2j6aA1 GLU 38 HG3 0.02 -0.02 -0.18 -0.04 2.34 2.12 2j6aA1 SER 39 H 0.04 0.04 -0.35 -0.55 8.46 7.64 2j6aA1 SER 39 HA 0.04 0.12 0.46 -0.75 4.49 4.36 2j6aA1 SER 39 HB2 0.03 0.01 0.07 -0.04 3.95 4.02 2j6aA1 SER 39 HB3 0.03 -0.03 0.03 -0.04 3.93 3.92 2j6aA1 ILE 40 H 0.08 0.20 -0.40 -0.55 8.25 7.58 2j6aA1 ILE 40 HA 0.09 0.01 0.55 -0.75 4.18 4.07 2j6aA1 ILE 40 HB 0.08 0.07 0.01 -0.04 1.89 2.02 2j6aA1 ILE 40 HG12 0.06 -0.01 -0.03 -0.04 1.49 1.47 2j6aA1 ILE 40 HG13 0.05 -0.15 -0.09 -0.04 1.21 0.99 2j6aA1 ILE 40 HG23 0.19 -0.01 -0.20 -0.04 0.93 0.88 2j6aA1 ILE 40 HD13 0.03 0.05 0.00 -0.04 0.88 0.92 2j6aA1 GLU 41 H 0.09 0.10 0.14 -0.55 8.60 8.38 2j6aA1 GLU 41 HA 0.10 0.08 0.37 -0.75 4.29 4.08 2j6aA1 GLU 41 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 2j6aA1 GLU 41 HB3 0.02 -0.03 -0.08 -0.04 1.99 1.86 2j6aA1 GLU 41 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 2j6aA1 GLU 41 HG3 0.04 0.00 0.04 -0.04 2.34 2.38 2j6aA1 PHE 42 H 0.08 0.14 0.14 -0.55 8.34 8.14 2j6aA1 PHE 42 HA -0.60 0.05 0.47 -0.75 4.62 3.78 2j6aA1 PHE 42 HB2 -0.47 0.08 0.10 -0.04 3.15 2.81 2j6aA1 PHE 42 HB3 -0.17 -0.02 0.15 -0.04 3.06 2.98 2j6aA1 PHE 42 HD2 -0.34 0.02 -0.06 -0.04 7.28 6.86 2j6aA1 PHE 42 HE2 -0.03 0.05 -0.21 -0.04 7.38 7.15 2j6aA1 PHE 42 HZ -0.05 -0.02 -0.09 -0.04 7.32 7.12 2j6aA1 ASN 43 H -0.32 0.23 0.10 -0.55 8.53 8.00 2j6aA1 ASN 43 HA -0.29 0.21 0.77 -0.75 4.76 4.70 2j6aA1 ASN 43 HB2 -0.09 0.15 -0.09 -0.04 2.88 2.81 2j6aA1 ASN 43 HB3 0.02 0.01 0.16 -0.04 2.79 2.94 2j6aA1 ASN 43 HD21 -0.06 0.01 0.01 -0.04 7.03 6.95 2j6aA1 ASN 43 HD22 -0.10 0.10 0.00 -0.04 7.74 7.70 2j6aA1 PRO 44 HA -0.46 0.10 0.36 -0.51 4.44 3.93 2j6aA1 PRO 44 HB2 -0.15 0.05 -0.04 -0.04 2.28 2.09 2j6aA1 PRO 44 HB3 -0.19 0.08 0.06 -0.04 2.02 1.92 2j6aA1 PRO 44 HG2 -0.14 -0.04 0.09 -0.04 2.03 1.91 2j6aA1 PRO 44 HG3 -0.10 0.11 0.05 -0.04 2.03 2.05 2j6aA1 PRO 44 HD2 -0.26 0.15 0.19 -0.04 3.68 3.72 2j6aA1 PRO 44 HD3 -0.65 0.20 -0.02 -0.04 3.65 3.13 2j6aA1 GLU 45 H -0.12 0.14 -0.15 -0.55 8.60 7.92 2j6aA1 GLU 45 HA -0.06 0.11 0.40 -0.75 4.29 3.98 2j6aA1 GLU 45 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.08 2j6aA1 GLU 45 HB3 -0.00 0.08 -0.00 -0.04 1.99 2.03 2j6aA1 GLU 45 HG2 -0.04 0.02 0.03 -0.04 2.34 2.30 2j6aA1 GLU 45 HG3 -0.05 -0.04 0.04 -0.04 2.34 2.25 2j6aA1 PHE 46 H 0.08 0.06 -0.21 -0.55 8.34 7.72 2j6aA1 PHE 46 HA -0.04 0.08 0.38 -0.75 4.62 4.28 2j6aA1 PHE 46 HB2 -0.06 -0.04 0.10 -0.04 3.15 3.11 2j6aA1 PHE 46 HB3 -0.08 0.10 0.16 -0.04 3.06 3.19 2j6aA1 PHE 46 HD2 -0.00 -0.01 0.00 -0.04 7.28 7.23 2j6aA1 PHE 46 HE2 0.01 0.03 -0.02 -0.04 7.38 7.35 2j6aA1 PHE 46 HZ -0.00 0.04 -0.02 -0.04 7.32 7.29 2j6aA1 LEU 47 H -0.05 0.56 -0.07 -0.55 8.37 8.27 2j6aA1 LEU 47 HA -0.15 0.04 0.35 -0.75 4.35 3.82 2j6aA1 LEU 47 HB2 -0.04 0.00 0.06 -0.04 1.64 1.62 2j6aA1 LEU 47 HB3 -0.14 0.03 0.07 -0.04 1.64 1.56 2j6aA1 LEU 47 HG 0.03 -0.00 -0.11 -0.04 1.64 1.52 2j6aA1 LEU 47 HD13 0.11 -0.00 -0.07 -0.04 0.93 0.93 2j6aA1 LEU 47 HD23 0.29 -0.03 -0.03 -0.04 0.89 1.08 2j6aA1 LEU 48 H -0.13 0.59 -0.20 -0.55 8.37 8.08 2j6aA1 LEU 48 HA -0.16 0.02 0.43 -0.75 4.35 3.89 2j6aA1 LEU 48 HB2 -0.10 0.08 0.15 -0.04 1.64 1.72 2j6aA1 LEU 48 HB3 -0.09 -0.00 -0.04 -0.04 1.64 1.47 2j6aA1 LEU 48 HG -0.31 0.02 0.01 -0.04 1.64 1.32 2j6aA1 LEU 48 HD13 -0.13 -0.03 -0.16 -0.04 0.93 0.57 2j6aA1 LEU 48 HD23 -0.53 -0.00 -0.07 -0.04 0.89 0.25 2j6aA1 ASN 49 H -0.08 0.43 -0.17 -0.55 8.53 8.17 2j6aA1 ASN 49 HA -0.02 0.02 0.45 -0.75 4.76 4.46 2j6aA1 ASN 49 HB2 -0.10 0.16 0.21 -0.04 2.88 3.10 2j6aA1 ASN 49 HB3 -0.04 -0.02 0.01 -0.04 2.79 2.70 2j6aA1 ASN 49 HD21 0.04 -0.07 -0.04 -0.04 7.03 6.92 2j6aA1 ASN 49 HD22 0.08 -0.02 -0.00 -0.04 7.74 7.75 2j6aA1 ILE 50 H -0.20 0.44 -0.16 -0.55 8.25 7.78 2j6aA1 ILE 50 HA -0.07 0.04 0.36 -0.75 4.18 3.75 2j6aA1 ILE 50 HB -0.16 0.07 0.16 -0.04 1.89 1.92 2j6aA1 ILE 50 HG12 -0.36 -0.01 -0.01 -0.04 1.49 1.06 2j6aA1 ILE 50 HG13 -0.69 0.10 0.04 -0.04 1.21 0.62 2j6aA1 ILE 50 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 2j6aA1 ILE 50 HD13 -0.75 -0.04 -0.11 -0.04 0.88 -0.06 2j6aA1 VAL 51 H 0.00 0.65 -0.03 -0.55 8.24 8.32 2j6aA1 VAL 51 HA 0.18 -0.02 0.36 -0.75 4.13 3.90 2j6aA1 VAL 51 HB 0.09 0.06 0.10 -0.04 2.12 2.33 2j6aA1 VAL 51 HG13 0.18 -0.01 -0.05 -0.04 0.97 1.05 2j6aA1 VAL 51 HG23 0.13 0.03 0.02 -0.04 0.95 1.09 2j6aA1 ASP 52 H 0.05 0.44 -0.33 -0.55 8.40 8.01 2j6aA1 ASP 52 HA 0.07 0.01 0.40 -0.75 4.63 4.35 2j6aA1 ASP 52 HB2 0.04 0.04 0.13 -0.04 2.71 2.89 2j6aA1 ASP 52 HB3 0.04 0.10 0.08 -0.04 2.70 2.87 2j6aA1 ARG 53 H 0.10 0.35 -0.42 -0.55 8.46 7.93 2j6aA1 ARG 53 HA 0.14 0.03 0.43 -0.75 4.34 4.18 2j6aA1 ARG 53 HB2 0.07 0.05 0.10 -0.04 1.90 2.08 2j6aA1 ARG 53 HB3 0.18 0.06 0.03 -0.04 1.80 2.04 2j6aA1 ARG 53 HG2 0.28 -0.07 -0.16 -0.04 1.67 1.68 2j6aA1 ARG 53 HG3 0.12 -0.08 0.09 -0.04 1.67 1.76 2j6aA1 ARG 53 HD2 -0.10 -0.02 -0.00 -0.04 3.22 3.06 2j6aA1 ARG 53 HD3 -0.06 0.06 0.19 -0.04 3.22 3.37 2j6aA1 VAL 54 H 0.21 0.29 -0.14 -0.55 8.24 8.05 2j6aA1 VAL 54 HA 0.21 0.03 0.31 -0.75 4.13 3.93 2j6aA1 VAL 54 HB 0.16 -0.03 -0.05 -0.04 2.12 2.16 2j6aA1 VAL 54 HG13 0.25 0.05 -0.04 -0.04 0.97 1.18 2j6aA1 VAL 54 HG23 0.38 0.02 -0.04 -0.04 0.95 1.27 2j6aA1 ASP 55 H -0.01 0.19 0.15 -0.55 8.40 8.19 2j6aA1 ASP 55 HA 0.00 0.13 0.81 -0.75 4.63 4.82 2j6aA1 ASP 55 HB2 -0.62 0.10 0.16 -0.04 2.71 2.31 2j6aA1 ASP 55 HB3 -0.09 0.01 0.24 -0.04 2.70 2.82 2j6aA1 TRP 56 H 0.27 0.26 0.09 -0.55 7.97 8.05 2j6aA1 TRP 56 HA 0.02 0.05 0.31 -0.75 4.62 4.24 2j6aA1 TRP 56 HB2 0.01 0.10 0.11 -0.04 3.23 3.41 2j6aA1 TRP 56 HB3 -0.00 0.03 0.11 -0.04 3.23 3.33 2j6aA1 TRP 56 HD1 -0.00 0.14 -0.19 -0.04 7.22 7.12 2j6aA1 TRP 56 HE1 0.00 0.44 -0.40 -0.04 10.20 10.20 2j6aA1 TRP 56 HE3 0.05 0.04 -0.07 -0.04 7.59 7.57 2j6aA1 TRP 56 HZ2 0.01 0.07 -0.08 -0.04 7.44 7.40 2j6aA1 TRP 56 HZ3 0.08 -0.00 -0.03 -0.04 7.13 7.14 2j6aA1 TRP 56 HH2 0.04 -0.04 -0.03 -0.04 7.19 7.12 2j6aA1 PRO 57 HA -0.09 0.09 0.46 -0.51 4.44 4.39 2j6aA1 PRO 57 HB2 -0.03 0.04 0.05 -0.04 2.28 2.30 2j6aA1 PRO 57 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 2j6aA1 PRO 57 HG2 0.04 0.06 0.08 -0.04 2.03 2.18 2j6aA1 PRO 57 HG3 0.09 0.08 0.09 -0.04 2.03 2.24 2j6aA1 PRO 57 HD2 0.07 0.06 0.03 -0.04 3.68 3.80 2j6aA1 PRO 57 HD3 0.22 0.09 0.18 -0.04 3.65 4.09 2j6aA1 ALA 58 H -0.09 0.16 -0.37 -0.55 8.40 7.55 2j6aA1 ALA 58 HA -0.24 0.05 0.50 -0.75 4.34 3.90 2j6aA1 ALA 58 HB3 -0.30 0.05 0.08 -0.04 1.41 1.20 2j6aA1 VAL 59 H -0.22 0.46 -0.03 -0.55 8.24 7.91 2j6aA1 VAL 59 HA -0.10 0.03 0.55 -0.75 4.13 3.86 2j6aA1 VAL 59 HB -0.88 0.14 0.13 -0.04 2.12 1.46 2j6aA1 VAL 59 HG13 -0.40 -0.02 -0.17 -0.04 0.97 0.34 2j6aA1 VAL 59 HG23 0.01 0.03 -0.03 -0.04 0.95 0.91 2j6aA1 LEU 60 H -0.47 0.55 -0.17 -0.55 8.37 7.73 2j6aA1 LEU 60 HA -0.29 0.01 0.28 -0.75 4.35 3.59 2j6aA1 LEU 60 HB2 -0.23 0.11 0.16 -0.04 1.64 1.64 2j6aA1 LEU 60 HB3 -0.15 -0.05 -0.02 -0.04 1.64 1.38 2j6aA1 LEU 60 HG -1.02 0.07 -0.07 -0.04 1.64 0.58 2j6aA1 LEU 60 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 2j6aA1 LEU 60 HD23 -0.15 0.05 -0.20 -0.04 0.89 0.54 2j6aA1 THR 61 H -0.17 0.49 -0.11 -0.55 8.28 7.94 2j6aA1 THR 61 HA -0.07 -0.00 0.37 -0.75 4.39 3.93 2j6aA1 THR 61 HB -0.15 0.06 0.19 -0.04 4.32 4.38 2j6aA1 THR 61 HG23 -0.07 -0.01 -0.06 -0.04 1.22 1.03 2j6aA1 VAL 62 H -0.12 0.57 -0.10 -0.55 8.24 8.04 2j6aA1 VAL 62 HA -0.03 -0.02 0.44 -0.75 4.13 3.78 2j6aA1 VAL 62 HB -0.27 0.10 0.13 -0.04 2.12 2.03 2j6aA1 VAL 62 HG13 -0.52 -0.03 -0.07 -0.04 0.97 0.31 2j6aA1 VAL 62 HG23 -0.18 0.04 0.07 -0.04 0.95 0.84 2j6aA1 ALA 63 H 0.11 0.65 -0.11 -0.55 8.40 8.51 2j6aA1 ALA 63 HA 0.04 -0.02 0.37 -0.75 4.34 3.98 2j6aA1 ALA 63 HB3 -0.13 0.01 0.08 -0.04 1.41 1.32 2j6aA1 ALA 64 H -0.04 0.53 -0.18 -0.55 8.40 8.16 2j6aA1 ALA 64 HA -0.03 0.01 0.32 -0.75 4.34 3.89 2j6aA1 ALA 64 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 2j6aA1 GLU 65 H 0.00 0.53 -0.08 -0.55 8.60 8.51 2j6aA1 GLU 65 HA 0.02 -0.04 0.50 -0.75 4.29 4.01 2j6aA1 GLU 65 HB2 0.05 0.15 0.25 -0.04 2.09 2.50 2j6aA1 GLU 65 HB3 0.08 -0.00 0.12 -0.04 1.99 2.15 2j6aA1 GLU 65 HG2 0.03 -0.07 0.13 -0.04 2.34 2.39 2j6aA1 GLU 65 HG3 0.01 0.10 0.15 -0.04 2.34 2.56 2j6aA1 LEU 66 H 0.03 0.47 -0.34 -0.55 8.37 7.99 2j6aA1 LEU 66 HA 0.03 0.07 0.62 -0.75 4.35 4.32 2j6aA1 LEU 66 HB2 0.05 0.05 0.07 -0.04 1.64 1.77 2j6aA1 LEU 66 HB3 0.03 -0.05 0.12 -0.04 1.64 1.70 2j6aA1 LEU 66 HG 0.04 0.16 -0.03 -0.04 1.64 1.77 2j6aA1 LEU 66 HD13 0.10 -0.02 -0.10 -0.04 0.93 0.86 2j6aA1 LEU 66 HD23 0.07 -0.02 -0.19 -0.04 0.89 0.71 2j6aA1 GLY 67 H -0.00 0.44 -0.45 -0.55 8.43 7.87 2j6aA1 GLY 67 HA2 -0.01 0.01 0.25 -0.51 4.01 3.74 2j6aA1 GLY 67 HA3 -0.01 0.06 0.43 -0.51 4.01 3.98 2j6aA1 ASN 68 H -0.05 0.72 -0.06 -0.55 8.53 8.60 2j6aA1 ASN 68 HA -0.05 0.10 0.93 -0.75 4.76 4.98 2j6aA1 ASN 68 HB2 -0.12 0.07 -0.05 -0.04 2.88 2.74 2j6aA1 ASN 68 HB3 -0.14 0.00 0.05 -0.04 2.79 2.66 2j6aA1 ASN 68 HD21 -0.09 -0.02 -0.08 -0.04 7.03 6.79 2j6aA1 ASN 68 HD22 -0.17 0.06 -0.06 -0.04 7.74 7.54 2j6aA1 ASN 69 H -0.03 0.21 0.03 -0.55 8.53 8.20 2j6aA1 ASN 69 HA -0.03 0.24 0.82 -0.75 4.76 5.03 2j6aA1 ASN 69 HB2 -0.01 0.01 0.03 -0.04 2.88 2.86 2j6aA1 ASN 69 HB3 -0.01 0.00 0.15 -0.04 2.79 2.89 2j6aA1 ASN 69 HD21 -0.01 0.07 -0.14 -0.04 7.03 6.90 2j6aA1 ASN 69 HD22 -0.01 0.03 -0.16 -0.04 7.74 7.56 2j6aA1 ALA 70 H -0.03 0.09 -0.19 -0.55 8.40 7.73 2j6aA1 ALA 70 HA 0.01 0.24 0.70 -0.75 4.34 4.53 2j6aA1 ALA 70 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 2j6aA1 LEU 71 H 0.00 0.09 -0.31 -0.55 8.37 7.61 2j6aA1 LEU 71 HA 0.11 0.12 0.50 -0.75 4.35 4.33 2j6aA1 LEU 71 HB2 -0.02 0.01 -0.09 -0.04 1.64 1.50 2j6aA1 LEU 71 HB3 0.18 0.11 -0.07 -0.04 1.64 1.82 2j6aA1 LEU 71 HG -0.05 -0.16 -0.16 -0.04 1.64 1.23 2j6aA1 LEU 71 HD13 -0.25 0.02 -0.13 -0.04 0.93 0.53 2j6aA1 LEU 71 HD23 0.06 0.01 -0.12 -0.04 0.89 0.79 2j6aA1 PRO 72 HA 0.11 0.12 0.49 -0.51 4.44 4.64 2j6aA1 PRO 72 HB2 0.05 -0.01 0.02 -0.04 2.28 2.30 2j6aA1 PRO 72 HB3 0.05 -0.02 0.10 -0.04 2.02 2.11 2j6aA1 PRO 72 HG2 0.20 0.12 0.04 -0.04 2.03 2.35 2j6aA1 PRO 72 HG3 0.04 -0.02 0.08 -0.04 2.03 2.09 2j6aA1 PRO 72 HD2 0.40 0.05 0.17 -0.04 3.68 4.25 2j6aA1 PRO 72 HD3 0.15 0.13 0.19 -0.04 3.65 4.07 2j6aA1 PRO 73 HA 0.23 0.11 0.38 -0.51 4.44 4.65 2j6aA1 PRO 73 HB2 0.09 -0.00 -0.02 -0.04 2.28 2.30 2j6aA1 PRO 73 HB3 0.08 0.03 0.09 -0.04 2.02 2.18 2j6aA1 PRO 73 HG2 0.05 -0.01 0.04 -0.04 2.03 2.07 2j6aA1 PRO 73 HG3 0.05 0.03 0.06 -0.04 2.03 2.12 2j6aA1 PRO 73 HD2 0.06 0.04 0.21 -0.04 3.68 3.95 2j6aA1 PRO 73 HD3 0.07 0.20 0.17 -0.04 3.65 4.05 2j6aA1 THR 74 H 0.07 0.09 -0.36 -0.55 8.28 7.53 2j6aA1 THR 74 HA -0.03 0.13 0.85 -0.75 4.39 4.59 2j6aA1 THR 74 HB -0.08 -0.05 -0.01 -0.04 4.32 4.14 2j6aA1 THR 74 HG23 -0.15 0.05 -0.13 -0.04 1.22 0.95 2j6aA1 LYS 75 H -0.62 0.07 0.06 -0.55 8.42 7.37 2j6aA1 LYS 75 HA -2.52 0.09 0.36 -0.75 4.32 1.50 2j6aA1 LYS 75 HB2 -0.66 -0.07 0.12 -0.04 1.87 1.21 2j6aA1 LYS 75 HB3 -0.42 -0.05 0.07 -0.04 1.79 1.34 2j6aA1 LYS 75 HG2 -0.48 0.19 -0.14 -0.04 1.46 0.98 2j6aA1 LYS 75 HG3 -0.66 -0.05 0.02 -0.04 1.46 0.73 2j6aA1 LYS 75 HD2 -0.10 -0.10 -0.04 -0.04 1.69 1.40 2j6aA1 LYS 75 HD3 -0.02 0.10 -0.09 -0.04 1.68 1.63 2j6aA1 LYS 75 HE2 0.25 -0.09 0.00 -0.04 2.99 3.12 2j6aA1 LYS 75 HE3 0.08 -0.20 0.06 -0.04 2.99 2.88 2j6aA1 PRO 76 HA -0.40 -0.01 0.51 -0.51 4.44 4.02 2j6aA1 PRO 76 HB2 -0.36 -0.02 -0.02 -0.04 2.28 1.84 2j6aA1 PRO 76 HB3 -0.44 -0.02 0.06 -0.04 2.02 1.58 2j6aA1 PRO 76 HG2 -0.04 -0.01 0.05 -0.04 2.03 2.00 2j6aA1 PRO 76 HG3 -0.17 0.04 0.10 -0.04 2.03 1.97 2j6aA1 PRO 76 HD2 -0.79 0.06 0.17 -0.04 3.68 3.07 2j6aA1 PRO 76 HD3 -0.94 0.20 0.20 -0.04 3.65 3.07 2j6aA1 SER 77 H -0.41 0.08 0.20 -0.55 8.46 7.78 2j6aA1 SER 77 HA -0.23 0.20 0.84 -0.75 4.49 4.55 2j6aA1 SER 77 HB2 -0.12 0.00 0.05 -0.04 3.95 3.85 2j6aA1 SER 77 HB3 -0.17 0.08 0.02 -0.04 3.93 3.82 2j6aA1 PHE 78 H 0.04 0.28 0.15 -0.55 8.34 8.25 2j6aA1 PHE 78 HA -0.02 0.13 0.89 -0.75 4.62 4.87 2j6aA1 PHE 78 HB2 -0.02 0.04 -0.04 -0.04 3.15 3.09 2j6aA1 PHE 78 HB3 -0.01 0.01 0.00 -0.04 3.06 3.03 2j6aA1 PHE 78 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.12 2j6aA1 PHE 78 HE2 -0.01 0.04 -0.07 -0.04 7.38 7.30 2j6aA1 PHE 78 HZ 0.01 -0.02 -0.14 -0.04 7.32 7.12 2j6aA1 PRO 79 HA 0.04 0.12 0.51 -0.51 4.44 4.61 2j6aA1 PRO 79 HB2 0.04 -0.11 0.05 -0.04 2.28 2.22 2j6aA1 PRO 79 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 2j6aA1 PRO 79 HG2 0.08 0.08 -0.15 -0.04 2.03 1.99 2j6aA1 PRO 79 HG3 0.07 0.18 -0.21 -0.04 2.03 2.03 2j6aA1 PRO 79 HD2 0.26 0.07 0.15 -0.04 3.68 4.12 2j6aA1 PRO 79 HD3 0.11 0.14 0.15 -0.04 3.65 4.00 2j6aA1 SER 80 H 0.03 0.10 0.14 -0.55 8.46 8.18 2j6aA1 SER 80 HA 0.03 0.19 0.34 -0.75 4.49 4.30 2j6aA1 SER 80 HB2 0.01 -0.05 0.08 -0.04 3.95 3.96 2j6aA1 SER 80 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 2j6aA1 SER 81 H 0.02 0.09 -0.24 -0.55 8.46 7.79 2j6aA1 SER 81 HA 0.00 0.23 0.80 -0.75 4.49 4.77 2j6aA1 SER 81 HB2 0.00 0.11 0.05 -0.04 3.95 4.08 2j6aA1 SER 81 HB3 0.01 0.01 -0.08 -0.04 3.93 3.82 2j6aA1 ILE 82 H -0.01 0.20 0.11 -0.55 8.25 8.01 2j6aA1 ILE 82 HA -0.01 0.13 0.39 -0.75 4.18 3.94 2j6aA1 ILE 82 HB -0.03 0.01 0.07 -0.04 1.89 1.90 2j6aA1 ILE 82 HG12 0.00 0.05 -0.25 -0.04 1.49 1.25 2j6aA1 ILE 82 HG13 -0.01 0.01 0.04 -0.04 1.21 1.21 2j6aA1 ILE 82 HG23 -0.01 0.01 0.05 -0.04 0.93 0.94 2j6aA1 ILE 82 HD13 -0.02 -0.00 -0.01 -0.04 0.88 0.80 2j6aA1 GLN 83 H 0.00 0.05 -0.17 -0.55 8.47 7.80 2j6aA1 GLN 83 HA 0.01 0.10 0.32 -0.75 4.36 4.04 2j6aA1 GLN 83 HB2 0.01 -0.04 -0.01 -0.04 2.15 2.07 2j6aA1 GLN 83 HB3 0.01 0.06 0.01 -0.04 2.02 2.06 2j6aA1 GLN 83 HG2 0.00 0.05 0.03 -0.04 2.40 2.44 2j6aA1 GLN 83 HG3 0.00 -0.09 0.05 -0.04 2.39 2.31 2j6aA1 GLN 83 HE21 0.00 0.03 0.00 -0.04 6.97 6.96 2j6aA1 GLN 83 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2j6aA1 GLU 84 H 0.02 0.17 -0.52 -0.55 8.60 7.72 2j6aA1 GLU 84 HA 0.02 0.15 0.51 -0.75 4.29 4.21 2j6aA1 GLU 84 HB2 0.03 0.02 -0.00 -0.04 2.09 2.10 2j6aA1 GLU 84 HB3 0.02 0.00 0.11 -0.04 1.99 2.09 2j6aA1 GLU 84 HG2 0.01 0.06 -0.04 -0.04 2.34 2.33 2j6aA1 GLU 84 HG3 0.01 -0.11 -0.07 -0.04 2.34 2.13 2j6aA1 LEU 85 H 0.03 0.41 -0.32 -0.55 8.37 7.94 2j6aA1 LEU 85 HA 0.08 -0.04 0.44 -0.75 4.35 4.08 2j6aA1 LEU 85 HB2 0.04 0.15 0.13 -0.04 1.64 1.91 2j6aA1 LEU 85 HB3 0.07 -0.04 -0.02 -0.04 1.64 1.61 2j6aA1 LEU 85 HG 0.02 0.06 0.06 -0.04 1.64 1.74 2j6aA1 LEU 85 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.82 2j6aA1 LEU 85 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 2j6aA1 THR 86 H 0.07 0.04 0.24 -0.55 8.28 8.09 2j6aA1 THR 86 HA 0.03 0.26 0.71 -0.75 4.39 4.64 2j6aA1 THR 86 HB 0.03 -0.06 0.23 -0.04 4.32 4.48 2j6aA1 THR 86 HG23 0.02 0.07 0.10 -0.04 1.22 1.37 2j6aA1 ASP 87 H 0.03 0.22 0.18 -0.55 8.40 8.28 2j6aA1 ASP 87 HA 0.03 0.14 0.55 -0.75 4.63 4.60 2j6aA1 ASP 87 HB2 0.02 -0.01 0.13 -0.04 2.71 2.80 2j6aA1 ASP 87 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 2j6aA1 ASP 88 H 0.03 0.09 -0.09 -0.55 8.40 7.88 2j6aA1 ASP 88 HA 0.03 0.13 0.41 -0.75 4.63 4.45 2j6aA1 ASP 88 HB2 0.02 -0.04 0.11 -0.04 2.71 2.76 2j6aA1 ASP 88 HB3 0.02 0.09 0.01 -0.04 2.70 2.78 2j6aA1 ASP 89 H 0.07 -0.01 -0.20 -0.55 8.40 7.72 2j6aA1 ASP 89 HA 0.21 0.12 0.45 -0.75 4.63 4.66 2j6aA1 ASP 89 HB2 0.13 0.10 0.17 -0.04 2.71 3.07 2j6aA1 ASP 89 HB3 0.31 0.06 0.01 -0.04 2.70 3.04 2j6aA1 MET 90 H 0.08 0.49 -0.26 -0.55 8.47 8.24 2j6aA1 MET 90 HA 0.12 0.00 0.40 -0.75 4.52 4.29 2j6aA1 MET 90 HB2 0.05 0.08 0.17 -0.04 2.15 2.41 2j6aA1 MET 90 HB3 0.04 -0.02 -0.02 -0.04 2.03 1.99 2j6aA1 MET 90 HG2 0.07 0.04 -0.05 -0.04 2.63 2.65 2j6aA1 MET 90 HG3 0.06 0.01 -0.03 -0.04 2.56 2.56 2j6aA1 MET 90 HE3 0.21 0.00 -0.02 -0.04 2.10 2.25 2j6aA1 ALA 91 H 0.05 0.47 -0.20 -0.55 8.40 8.18 2j6aA1 ALA 91 HA -0.02 0.02 0.46 -0.75 4.34 4.04 2j6aA1 ALA 91 HB3 0.01 0.03 0.11 -0.04 1.41 1.53 2j6aA1 ILE 92 H 0.10 0.50 -0.11 -0.55 8.25 8.18 2j6aA1 ILE 92 HA 0.10 0.03 0.50 -0.75 4.18 4.06 2j6aA1 ILE 92 HB 0.25 0.10 0.18 -0.04 1.89 2.39 2j6aA1 ILE 92 HG12 0.05 -0.00 0.05 -0.04 1.49 1.55 2j6aA1 ILE 92 HG13 0.06 0.09 0.11 -0.04 1.21 1.43 2j6aA1 ILE 92 HG23 0.18 -0.00 -0.08 -0.04 0.93 0.98 2j6aA1 ILE 92 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 2j6aA1 LEU 93 H 0.18 0.65 -0.07 -0.55 8.37 8.58 2j6aA1 LEU 93 HA 0.16 0.02 0.40 -0.75 4.35 4.17 2j6aA1 LEU 93 HB2 0.20 0.07 0.16 -0.04 1.64 2.04 2j6aA1 LEU 93 HB3 0.35 -0.09 -0.02 -0.04 1.64 1.83 2j6aA1 LEU 93 HG -0.20 0.10 0.00 -0.04 1.64 1.50 2j6aA1 LEU 93 HD13 -0.23 -0.03 -0.08 -0.04 0.93 0.54 2j6aA1 LEU 93 HD23 -0.41 -0.01 -0.08 -0.04 0.89 0.35 2j6aA1 ASN 94 H -0.01 0.65 -0.17 -0.55 8.53 8.45 2j6aA1 ASN 94 HA -0.31 -0.04 0.43 -0.75 4.76 4.09 2j6aA1 ASN 94 HB2 -0.15 0.13 0.21 -0.04 2.88 3.03 2j6aA1 ASN 94 HB3 -0.17 -0.02 -0.01 -0.04 2.79 2.56 2j6aA1 ASN 94 HD21 -0.54 -0.07 -0.02 -0.04 7.03 6.36 2j6aA1 ASN 94 HD22 -0.25 0.21 -0.06 -0.04 7.74 7.60 2j6aA1 ASP 95 H 0.04 0.56 -0.12 -0.55 8.40 8.33 2j6aA1 ASP 95 HA 0.03 0.00 0.48 -0.75 4.63 4.39 2j6aA1 ASP 95 HB2 0.07 0.13 0.21 -0.04 2.71 3.09 2j6aA1 ASP 95 HB3 0.05 -0.04 0.02 -0.04 2.70 2.69 2j6aA1 LEU 96 H 0.14 0.59 -0.14 -0.55 8.37 8.41 2j6aA1 LEU 96 HA 0.12 0.02 0.44 -0.75 4.35 4.18 2j6aA1 LEU 96 HB2 0.19 0.08 0.12 -0.04 1.64 1.98 2j6aA1 LEU 96 HB3 0.20 -0.05 0.03 -0.04 1.64 1.78 2j6aA1 LEU 96 HG 0.20 0.18 0.02 -0.04 1.64 2.01 2j6aA1 LEU 96 HD13 0.26 -0.01 -0.06 -0.04 0.93 1.08 2j6aA1 LEU 96 HD23 0.33 -0.01 -0.03 -0.04 0.89 1.14 2j6aA1 HIS 97 H 0.27 0.60 -0.15 -0.55 8.41 8.59 2j6aA1 HIS 97 HA 0.15 -0.02 0.45 -0.75 4.63 4.45 2j6aA1 HIS 97 HB2 0.44 -0.02 0.09 -0.04 3.26 3.73 2j6aA1 HIS 97 HB3 0.13 0.22 0.19 -0.04 3.20 3.70 2j6aA1 HIS 97 HD2 0.09 0.03 -0.12 -0.04 6.97 6.92 2j6aA1 HIS 97 HE1 0.17 0.11 -0.41 -0.04 7.75 7.57 2j6aA1 THR 98 H 0.12 0.49 -0.19 -0.55 8.28 8.15 2j6aA1 THR 98 HA -0.02 -0.03 0.30 -0.75 4.39 3.88 2j6aA1 THR 98 HB 0.01 0.13 0.17 -0.04 4.32 4.60 2j6aA1 THR 98 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 2j6aA1 LEU 99 H -0.01 0.49 -0.15 -0.55 8.37 8.16 2j6aA1 LEU 99 HA -0.17 0.05 0.36 -0.75 4.35 3.83 2j6aA1 LEU 99 HB2 -0.13 0.00 0.07 -0.04 1.64 1.54 2j6aA1 LEU 99 HB3 -0.06 0.02 0.15 -0.04 1.64 1.71 2j6aA1 LEU 99 HG -0.62 0.01 -0.30 -0.04 1.64 0.68 2j6aA1 LEU 99 HD13 -0.68 -0.01 -0.01 -0.04 0.93 0.19 2j6aA1 LEU 99 HD23 -0.26 -0.01 -0.07 -0.04 0.89 0.50 2j6aA1 LEU 100 H 0.03 0.70 0.01 -0.55 8.37 8.56 2j6aA1 LEU 100 HA 0.27 0.03 0.26 -0.75 4.35 4.16 2j6aA1 LEU 100 HB2 0.10 0.08 0.10 -0.04 1.64 1.88 2j6aA1 LEU 100 HB3 0.15 -0.08 0.00 -0.04 1.64 1.67 2j6aA1 LEU 100 HG 0.13 0.03 0.07 -0.04 1.64 1.84 2j6aA1 LEU 100 HD13 0.20 -0.01 -0.07 -0.04 0.93 1.01 2j6aA1 LEU 100 HD23 0.32 -0.00 -0.10 -0.04 0.89 1.06 2j6aA1 LEU 101 H -0.05 0.45 0.01 -0.55 8.37 8.22 2j6aA1 LEU 101 HA 0.03 0.12 0.89 -0.75 4.35 4.64 2j6aA1 LEU 101 HB2 -0.34 0.11 0.11 -0.04 1.64 1.48 2j6aA1 LEU 101 HB3 -0.04 -0.03 -0.02 -0.04 1.64 1.52 2j6aA1 LEU 101 HG 0.04 -0.03 -0.08 -0.04 1.64 1.52 2j6aA1 LEU 101 HD13 0.25 -0.02 -0.05 -0.04 0.93 1.07 2j6aA1 LEU 101 HD23 0.08 0.02 -0.11 -0.04 0.89 0.84 2j6aA1 GLN 102 H -0.15 0.40 0.12 -0.55 8.47 8.29 2j6aA1 GLN 102 HA -0.03 0.15 0.67 -0.75 4.36 4.39 2j6aA1 GLN 102 HB2 -0.05 0.07 0.12 -0.04 2.15 2.25 2j6aA1 GLN 102 HB3 -0.01 -0.16 -0.00 -0.04 2.02 1.80 2j6aA1 GLN 102 HG2 -0.01 0.13 0.06 -0.04 2.40 2.54 2j6aA1 GLN 102 HG3 -0.37 -0.03 -0.11 -0.04 2.39 1.84 2j6aA1 GLN 102 HE21 0.17 -0.06 0.02 -0.04 6.97 7.06 2j6aA1 GLN 102 HE22 0.25 0.22 0.01 -0.04 7.69 8.13 2j6aA1 THR 103 H -0.01 0.19 -0.23 -0.55 8.28 7.67 2j6aA1 THR 103 HA 0.01 0.16 0.89 -0.75 4.39 4.68 2j6aA1 THR 103 HB -0.03 0.21 0.21 -0.04 4.32 4.67 2j6aA1 THR 103 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.03 2j6aA1 SER 104 H 0.03 0.73 0.38 -0.55 8.46 9.05 2j6aA1 SER 104 HA 0.06 0.20 0.88 -0.75 4.49 4.87 2j6aA1 SER 104 HB2 0.03 -0.06 -0.07 -0.04 3.95 3.81 2j6aA1 SER 104 HB3 0.04 0.16 -0.29 -0.04 3.93 3.80 2j6aA1 ILE 105 H 0.05 0.71 0.12 -0.55 8.25 8.58 2j6aA1 ILE 105 HA 0.05 0.14 0.82 -0.75 4.18 4.44 2j6aA1 ILE 105 HB 0.06 0.08 0.02 -0.04 1.89 2.01 2j6aA1 ILE 105 HG12 0.05 0.00 -0.15 -0.04 1.49 1.35 2j6aA1 ILE 105 HG13 0.03 0.02 -0.13 -0.04 1.21 1.10 2j6aA1 ILE 105 HG23 0.09 -0.06 -0.33 -0.04 0.93 0.59 2j6aA1 ILE 105 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.64 2j6aA1 ALA 106 H 0.04 0.62 0.25 -0.55 8.40 8.76 2j6aA1 ALA 106 HA 0.04 0.13 0.62 -0.75 4.34 4.38 2j6aA1 ALA 106 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.38 2j6aA1 GLU 107 H 0.05 0.38 0.17 -0.55 8.60 8.66 2j6aA1 GLU 107 HA 0.07 0.25 0.70 -0.75 4.29 4.56 2j6aA1 GLU 107 HB2 0.04 -0.08 -0.12 -0.04 2.09 1.89 2j6aA1 GLU 107 HB3 0.05 0.05 0.07 -0.04 1.99 2.12 2j6aA1 GLU 107 HG2 0.04 -0.02 0.07 -0.04 2.34 2.38 2j6aA1 GLU 107 HG3 0.06 0.10 0.22 -0.04 2.34 2.68 2j6aA1 GLY 108 H 0.11 0.57 0.34 -0.55 8.43 8.91 2j6aA1 GLY 108 HA2 0.10 0.19 0.18 -0.51 4.01 3.97 2j6aA1 GLY 108 HA3 0.11 0.06 0.45 -0.51 4.01 4.12 2j6aA1 GLU 109 H 0.08 0.31 0.16 -0.55 8.60 8.60 2j6aA1 GLU 109 HA -0.07 0.28 0.98 -0.75 4.29 4.72 2j6aA1 GLU 109 HB2 0.12 0.02 -0.20 -0.04 2.09 1.98 2j6aA1 GLU 109 HB3 0.02 -0.07 0.06 -0.04 1.99 1.96 2j6aA1 GLU 109 HG2 -0.17 -0.01 -0.11 -0.04 2.34 2.00 2j6aA1 GLU 109 HG3 -0.41 0.12 0.05 -0.04 2.34 2.06 2j6aA1 MET 110 H -0.19 0.67 0.26 -0.55 8.47 8.66 2j6aA1 MET 110 HA -0.22 0.24 0.73 -0.75 4.52 4.51 2j6aA1 MET 110 HB2 -0.95 -0.00 -0.34 -0.04 2.15 0.81 2j6aA1 MET 110 HB3 -0.72 0.02 -0.30 -0.04 2.03 0.98 2j6aA1 MET 110 HG2 -0.17 -0.06 -0.30 -0.04 2.63 2.06 2j6aA1 MET 110 HG3 -0.60 0.05 -0.26 -0.04 2.56 1.71 2j6aA1 MET 110 HE3 0.02 0.02 -0.25 -0.04 2.10 1.85 2j6aA1 LYS 111 H -0.17 0.54 0.23 -0.55 8.42 8.46 2j6aA1 LYS 111 HA -0.01 0.32 1.16 -0.75 4.32 5.04 2j6aA1 LYS 111 HB2 -0.07 0.08 -0.22 -0.04 1.87 1.62 2j6aA1 LYS 111 HB3 -0.11 -0.04 -0.19 -0.04 1.79 1.41 2j6aA1 LYS 111 HG2 -0.07 0.06 -0.01 -0.04 1.46 1.39 2j6aA1 LYS 111 HG3 -0.05 -0.06 -0.36 -0.04 1.46 0.95 2j6aA1 LYS 111 HD2 -0.05 0.03 -0.10 -0.04 1.69 1.54 2j6aA1 LYS 111 HD3 -0.06 -0.01 -0.08 -0.04 1.68 1.48 2j6aA1 LYS 111 HE2 -0.04 -0.01 -0.07 -0.04 2.99 2.83 2j6aA1 LYS 111 HE3 -0.03 -0.00 -0.10 -0.04 2.99 2.81 2j6aA1 CYS 112 H 0.06 0.49 0.15 -0.55 8.50 8.66 2j6aA1 CYS 112 HA 0.04 0.18 0.73 -0.75 4.58 4.78 2j6aA1 CYS 112 HB2 0.20 0.07 0.16 -0.04 2.97 3.36 2j6aA1 CYS 112 HB3 0.09 -0.18 0.24 -0.04 2.97 3.08 2j6aA1 ARG 113 H -0.01 0.36 0.23 -0.55 8.46 8.48 2j6aA1 ARG 113 HA -0.02 0.07 0.38 -0.75 4.34 4.02 2j6aA1 ARG 113 HB2 -0.02 0.26 0.16 -0.04 1.90 2.26 2j6aA1 ARG 113 HB3 -0.02 -0.03 0.08 -0.04 1.80 1.78 2j6aA1 ARG 113 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.56 2j6aA1 ARG 113 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.58 2j6aA1 ARG 113 HD2 -0.05 0.06 -0.04 -0.04 3.22 3.15 2j6aA1 ARG 113 HD3 -0.05 -0.07 -0.03 -0.04 3.22 3.04 2j6aA1 ASN 114 H 0.02 0.06 -0.24 -0.55 8.53 7.82 2j6aA1 ASN 114 HA 0.01 0.20 0.70 -0.75 4.76 4.91 2j6aA1 ASN 114 HB2 0.02 -0.06 -0.19 -0.04 2.88 2.61 2j6aA1 ASN 114 HB3 0.03 -0.07 -0.04 -0.04 2.79 2.66 2j6aA1 ASN 114 HD21 0.01 0.04 -0.08 -0.04 7.03 6.97 2j6aA1 ASN 114 HD22 0.02 -0.06 -0.10 -0.04 7.74 7.55 2j6aA1 CYS 115 H 0.03 -0.06 -0.07 -0.55 8.50 7.85 2j6aA1 CYS 115 HA 0.01 0.29 0.85 -0.75 4.58 4.98 2j6aA1 CYS 115 HB2 0.03 0.06 0.08 -0.04 2.97 3.10 2j6aA1 CYS 115 HB3 0.03 -0.01 -0.11 -0.04 2.97 2.84 2j6aA1 GLY 116 H 0.01 0.37 0.04 -0.55 8.43 8.30 2j6aA1 GLY 116 HA2 -0.03 0.14 0.28 -0.51 4.01 3.89 2j6aA1 GLY 116 HA3 -0.03 0.11 0.38 -0.51 4.01 3.96 2j6aA1 HIS 117 H 0.06 -0.08 -0.31 -0.55 8.41 7.53 2j6aA1 HIS 117 HA -0.18 0.09 0.42 -0.75 4.63 4.21 2j6aA1 HIS 117 HB2 -0.11 -0.00 0.07 -0.04 3.26 3.18 2j6aA1 HIS 117 HB3 -0.22 -0.13 0.09 -0.04 3.20 2.91 2j6aA1 HIS 117 HD2 -0.10 -0.01 0.01 -0.04 6.97 6.82 2j6aA1 HIS 117 HE1 -0.26 0.07 -0.04 -0.04 7.75 7.48 2j6aA1 ILE 118 H -0.51 0.14 0.23 -0.55 8.25 7.55 2j6aA1 ILE 118 HA -0.27 0.16 0.92 -0.75 4.18 4.25 2j6aA1 ILE 118 HB -0.26 -0.04 0.15 -0.04 1.89 1.70 2j6aA1 ILE 118 HG12 -0.15 -0.01 -0.08 -0.04 1.49 1.21 2j6aA1 ILE 118 HG13 -0.18 0.13 0.04 -0.04 1.21 1.16 2j6aA1 ILE 118 HG23 -0.51 -0.00 -0.14 -0.04 0.93 0.24 2j6aA1 ILE 118 HD13 -0.08 -0.01 0.01 -0.04 0.88 0.76 2j6aA1 TYR 119 H -0.15 0.84 0.44 -0.55 8.29 8.87 2j6aA1 TYR 119 HA -0.10 0.16 0.89 -0.75 4.56 4.75 2j6aA1 TYR 119 HB2 -0.14 0.06 -0.00 -0.04 3.06 2.94 2j6aA1 TYR 119 HB3 -0.04 -0.05 0.02 -0.04 2.98 2.86 2j6aA1 TYR 119 HD2 -0.02 0.09 -0.11 -0.04 7.15 7.07 2j6aA1 TYR 119 HE2 -0.14 -0.03 -0.03 -0.04 6.85 6.61 2j6aA1 TYR 120 H 0.20 0.14 0.21 -0.55 8.29 8.28 2j6aA1 TYR 120 HA 0.07 0.24 1.01 -0.75 4.56 5.13 2j6aA1 TYR 120 HB2 0.06 -0.04 0.03 -0.04 3.06 3.06 2j6aA1 TYR 120 HB3 0.04 0.10 0.04 -0.04 2.98 3.12 2j6aA1 TYR 120 HD2 0.03 0.05 -0.00 -0.04 7.15 7.19 2j6aA1 TYR 120 HE2 -0.03 -0.00 -0.06 -0.04 6.85 6.72 2j6aA1 ILE 121 H 0.18 0.64 0.15 -0.55 8.25 8.67 2j6aA1 ILE 121 HA 0.11 0.28 0.55 -0.75 4.18 4.37 2j6aA1 ILE 121 HB 0.11 -0.14 -0.22 -0.04 1.89 1.61 2j6aA1 ILE 121 HG12 0.10 0.10 -0.29 -0.04 1.49 1.36 2j6aA1 ILE 121 HG13 0.11 -0.12 -0.57 -0.04 1.21 0.59 2j6aA1 ILE 121 HG23 0.08 0.04 -0.63 -0.04 0.93 0.38 2j6aA1 ILE 121 HD13 0.18 0.01 -0.30 -0.04 0.88 0.72 2j6aA1 LYS 122 H 0.08 0.79 0.11 -0.55 8.42 8.84 2j6aA1 LYS 122 HA 0.06 0.10 0.99 -0.75 4.32 4.71 2j6aA1 LYS 122 HB2 0.05 -0.03 -0.10 -0.04 1.87 1.76 2j6aA1 LYS 122 HB3 0.05 0.06 0.08 -0.04 1.79 1.94 2j6aA1 LYS 122 HG2 0.02 0.03 -0.10 -0.04 1.46 1.37 2j6aA1 LYS 122 HG3 0.02 -0.01 0.07 -0.04 1.46 1.49 2j6aA1 LYS 122 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2j6aA1 LYS 122 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 2j6aA1 LYS 122 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2j6aA1 LYS 122 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2j6aA1 ASN 123 H 0.04 0.16 0.22 -0.55 8.53 8.40 2j6aA1 ASN 123 HA 0.03 0.02 0.39 -0.75 4.76 4.45 2j6aA1 ASN 123 HB2 0.03 0.12 0.07 -0.04 2.88 3.05 2j6aA1 ASN 123 HB3 0.02 -0.01 0.21 -0.04 2.79 2.97 2j6aA1 ASN 123 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 2j6aA1 ASN 123 HD22 0.02 0.04 0.08 -0.04 7.74 7.84 2j6aA1 GLY 124 H 0.05 0.46 -0.25 -0.55 8.43 8.14 2j6aA1 GLY 124 HA2 0.05 0.39 0.33 -0.51 4.01 4.26 2j6aA1 GLY 124 HA3 0.04 -0.01 0.38 -0.51 4.01 3.91 2j6aA1 ILE 125 H 0.05 0.41 -0.49 -0.55 8.25 7.66 2j6aA1 ILE 125 HA 0.04 0.23 0.89 -0.75 4.18 4.59 2j6aA1 ILE 125 HB 0.04 0.02 0.11 -0.04 1.89 2.02 2j6aA1 ILE 125 HG12 0.03 -0.02 -0.06 -0.04 1.49 1.39 2j6aA1 ILE 125 HG13 0.03 0.12 -0.20 -0.04 1.21 1.12 2j6aA1 ILE 125 HG23 0.04 0.01 -0.09 -0.04 0.93 0.85 2j6aA1 ILE 125 HD13 0.03 -0.04 0.01 -0.04 0.88 0.83 2j6aA1 PRO 126 HA 0.09 0.26 0.73 -0.51 4.44 5.01 2j6aA1 PRO 126 HB2 0.02 -0.10 0.02 -0.04 2.28 2.18 2j6aA1 PRO 126 HB3 0.06 0.02 0.00 -0.04 2.02 2.06 2j6aA1 PRO 126 HG2 0.03 0.10 0.10 -0.04 2.03 2.22 2j6aA1 PRO 126 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 2j6aA1 PRO 126 HD2 0.04 0.06 0.27 -0.04 3.68 4.01 2j6aA1 PRO 126 HD3 0.05 0.29 0.22 -0.04 3.65 4.16 2j6aA1 ASN 127 H 0.13 0.36 0.28 -0.55 8.53 8.76 2j6aA1 ASN 127 HA 0.09 0.22 0.77 -0.75 4.76 5.08 2j6aA1 ASN 127 HB2 0.14 -0.02 0.19 -0.04 2.88 3.15 2j6aA1 ASN 127 HB3 0.15 0.05 0.09 -0.04 2.79 3.04 2j6aA1 ASN 127 HD21 0.32 0.03 0.11 -0.04 7.03 7.44 2j6aA1 ASN 127 HD22 0.21 0.02 0.08 -0.04 7.74 8.02 2j6aA1 LEU 128 H 0.03 0.20 -0.54 -0.55 8.37 7.51 2j6aA1 LEU 128 HA -0.01 0.06 0.66 -0.75 4.35 4.30 2j6aA1 LEU 128 HB2 -0.32 -0.09 -0.11 -0.04 1.64 1.08 2j6aA1 LEU 128 HB3 -0.16 0.03 -0.06 -0.04 1.64 1.41 2j6aA1 LEU 128 HG -0.22 0.17 -0.16 -0.04 1.64 1.39 2j6aA1 LEU 128 HD13 -0.33 -0.02 0.06 -0.04 0.93 0.60 2j6aA1 LEU 128 HD23 -0.83 0.04 -0.19 -0.04 0.89 -0.14 2j6aA1 LEU 129 H -0.03 0.06 0.07 -0.55 8.37 7.93 2j6aA1 LEU 129 HA 0.00 0.03 0.26 -0.75 4.35 3.89 2j6aA1 LEU 129 HB2 -0.00 -0.06 0.10 -0.04 1.64 1.64 2j6aA1 LEU 129 HB3 -0.01 -0.00 0.07 -0.04 1.64 1.65 2j6aA1 LEU 129 HG 0.00 0.20 -0.16 -0.04 1.64 1.64 2j6aA1 LEU 129 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2j6aA1 LEU 129 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 2j6aA1 LEU 130 H 0.00 0.08 0.18 -0.55 8.37 8.08 2j6aA1 LEU 130 HA -0.00 0.14 0.62 -0.75 4.35 4.35 2j6aA1 LEU 130 HB2 0.01 -0.08 0.12 -0.04 1.64 1.64 2j6aA1 LEU 130 HB3 0.00 0.10 0.00 -0.04 1.64 1.70 2j6aA1 LEU 130 HG 0.01 0.06 0.08 -0.04 1.64 1.75 2j6aA1 LEU 130 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 2j6aA1 LEU 130 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 2j6aA1 PRO 131 HA 0.01 0.08 0.58 -0.51 4.44 4.60 2j6aA1 PRO 131 HB2 -0.06 0.18 0.08 -0.04 2.28 2.43 2j6aA1 PRO 131 HB3 -0.03 0.00 0.16 -0.04 2.02 2.11 2j6aA1 PRO 131 HG2 -0.06 -0.04 0.02 -0.04 2.03 1.91 2j6aA1 PRO 131 HG3 -0.01 0.19 0.12 -0.04 2.03 2.30 2j6aA1 PRO 131 HD2 0.00 0.02 0.19 -0.04 3.68 3.84 2j6aA1 PRO 131 HD3 -0.00 0.23 0.22 -0.04 3.65 4.06 2j6aA1 PRO 132 HA 0.01 0.10 0.36 -0.51 4.44 4.40 2j6aA1 PRO 132 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.23 2j6aA1 PRO 132 HB3 -0.00 0.01 0.11 -0.04 2.02 2.09 2j6aA1 PRO 132 HG2 0.09 0.02 0.04 -0.04 2.03 2.14 2j6aA1 PRO 132 HG3 0.01 0.01 0.08 -0.04 2.03 2.08 2j6aA1 PRO 132 HD2 0.11 0.11 0.23 -0.04 3.68 4.08 2j6aA1 PRO 132 HD3 0.03 0.15 0.23 -0.04 3.65 4.02 2j6aA1 HIS 133 H 0.16 0.24 -0.26 -0.55 8.41 8.00 2j6aA1 HIS 133 HA -0.11 0.11 0.49 -0.75 4.63 4.37 2j6aA1 HIS 133 HB2 -0.09 -0.02 0.02 -0.04 3.26 3.14 2j6aA1 HIS 133 HB3 -0.06 0.08 -0.19 -0.04 3.20 2.99 2j6aA1 HIS 133 HD2 -0.06 -0.07 -0.01 -0.04 6.97 6.79 2j6aA1 HIS 133 HE1 -0.03 -0.01 -0.09 -0.04 7.75 7.57 2j6aA1 LEU 134 H -0.25 0.16 0.05 -0.55 8.37 7.79 2j6aA1 LEU 134 HA -0.71 0.20 0.76 -0.75 4.35 3.84 2j6aA1 LEU 134 HB2 -0.70 -0.03 0.09 -0.04 1.64 0.96 2j6aA1 LEU 134 HB3 -2.52 0.06 -0.08 -0.04 1.64 -0.94 2j6aA1 LEU 134 HG -0.33 -0.08 -0.15 -0.04 1.64 1.05 2j6aA1 LEU 134 HD13 -0.27 -0.00 -0.10 -0.04 0.93 0.51 2j6aA1 LEU 134 HD23 -0.38 0.04 -0.18 -0.04 0.89 0.33 2j6aA1 VAL 135 H -0.37 0.36 0.18 -0.55 8.24 7.86 2j6aA1 VAL 135 HA -0.07 0.13 0.54 -0.75 4.13 3.97 2j6aA1 VAL 135 HB -0.24 0.01 -0.27 -0.04 2.12 1.59 2j6aA1 VAL 135 HG13 -0.25 -0.01 -0.15 -0.04 0.97 0.52 2j6aA1 VAL 135 HG23 -0.02 0.03 0.03 -0.04 0.95 0.95 2j6aA1 HIS 136 H 0.10 0.26 0.05 -0.55 8.41 8.27 2j6aA1 HIS 136 HA -0.03 0.24 0.69 -0.75 4.63 4.78 2j6aA1 HIS 136 HB2 0.03 0.10 0.10 -0.04 3.26 3.45 2j6aA1 HIS 136 HB3 -0.04 -0.03 0.09 -0.04 3.20 3.18 2j6aA1 HIS 136 HD2 -0.04 0.42 0.05 -0.04 6.97 7.36 2j6aA1 HIS 136 HE1 -0.86 0.11 0.11 -0.04 7.75 7.07