============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 2 0.840 47.501 -14.847 -6.322 -99.200 -91.000 TYR 4 0.840 49.798 -11.575 -2.393 -99.200 -91.000 PHE 37 1.000 66.320 -6.833 -17.241 -99.200 -91.000 TYR 54 0.840 49.512 -16.955 -18.786 -99.200 -91.000 PHE 62 1.000 56.084 -32.121 -13.994 -99.200 -91.000 PHE 71 1.000 53.393 -16.517 -12.427 -99.200 -91.000 HIS 72 0.900 58.984 -8.987 -11.301 -99.200 -91.000 PHE 87 1.000 52.581 -21.466 -14.002 -99.200 -91.000 TYR 96 0.840 52.550 -30.411 -16.140 -99.200 -91.000 TYR 102 0.840 55.401 -19.716 -3.416 -99.200 -91.000 TRP 108 1.040 61.763 -3.152 -10.705 -99.200 -91.000 TRP6 108 1.020 63.777 -4.399 -10.561 -99.200 -91.000 PHE 111 1.000 64.243 -8.026 -5.735 -99.200 -91.000 TYR 112 0.840 66.460 -0.286 -7.844 -99.200 -91.000 HIS 113 0.900 61.973 2.085 -0.898 -99.200 -91.000 TYR 115 0.840 66.650 -6.978 -0.450 -99.200 -91.000 TYR 124 0.840 71.797 -8.850 -14.042 -99.200 -91.000 HIS 145 0.900 88.943 1.798 -12.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6pA1 ASN 3 HA -0.31 -0.08 0.18 -0.75 4.76 3.80 2j6pA1 ASN 3 HB2 -0.10 -0.01 0.03 -0.04 2.88 2.76 2j6pA1 ASN 3 HB3 -0.12 0.00 -0.13 -0.04 2.79 2.51 2j6pA1 ASN 3 HD21 -0.08 -0.02 -0.00 -0.04 7.03 6.88 2j6pA1 ASN 3 HD22 -0.07 0.01 -0.01 -0.04 7.74 7.63 2j6pA1 TYR 4 H -0.73 0.36 0.24 -0.55 8.29 7.60 2j6pA1 TYR 4 HA -0.20 0.30 0.63 -0.75 4.56 4.54 2j6pA1 TYR 4 HB2 -0.21 -0.05 -0.12 -0.04 3.06 2.65 2j6pA1 TYR 4 HB3 -0.20 0.07 -0.25 -0.04 2.98 2.56 2j6pA1 TYR 4 HD2 -0.35 0.06 -0.43 -0.04 7.15 6.39 2j6pA1 TYR 4 HE2 -0.20 0.02 -0.07 -0.04 6.85 6.56 2j6pA1 THR 5 H -0.13 0.46 0.36 -0.55 8.28 8.42 2j6pA1 THR 5 HA 0.05 0.20 0.83 -0.75 4.39 4.71 2j6pA1 THR 5 HB 0.17 -0.03 0.17 -0.04 4.32 4.59 2j6pA1 THR 5 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 2j6pA1 TYR 6 H 0.39 0.15 0.19 -0.55 8.29 8.47 2j6pA1 TYR 6 HA 0.22 0.19 0.88 -0.75 4.56 5.09 2j6pA1 TYR 6 HB2 0.13 -0.01 0.12 -0.04 3.06 3.25 2j6pA1 TYR 6 HB3 0.12 -0.02 -0.00 -0.04 2.98 3.04 2j6pA1 TYR 6 HD2 0.13 -0.01 -0.02 -0.04 7.15 7.21 2j6pA1 TYR 6 HE2 0.14 0.04 -0.03 -0.04 6.85 6.95 2j6pA1 ILE 7 H 0.26 0.67 0.40 -0.55 8.25 9.03 2j6pA1 ILE 7 HA 0.14 0.17 0.93 -0.75 4.18 4.66 2j6pA1 ILE 7 HB 0.03 0.09 -0.17 -0.04 1.89 1.79 2j6pA1 ILE 7 HG12 0.03 0.09 -0.24 -0.04 1.49 1.33 2j6pA1 ILE 7 HG13 -0.02 -0.03 -0.03 -0.04 1.21 1.09 2j6pA1 ILE 7 HG23 0.09 0.00 -0.23 -0.04 0.93 0.75 2j6pA1 ILE 7 HD13 -0.16 0.02 -0.24 -0.04 0.88 0.46 2j6pA1 LYS 8 H 0.09 0.14 0.15 -0.55 8.42 8.25 2j6pA1 LYS 8 HA 0.12 0.22 0.66 -0.75 4.32 4.57 2j6pA1 LYS 8 HB2 0.08 -0.18 0.05 -0.04 1.87 1.78 2j6pA1 LYS 8 HB3 0.09 0.06 0.13 -0.04 1.79 2.03 2j6pA1 LYS 8 HG2 0.07 0.07 0.00 -0.04 1.46 1.56 2j6pA1 LYS 8 HG3 0.09 -0.00 0.04 -0.04 1.46 1.54 2j6pA1 LYS 8 HD2 0.06 0.03 0.03 -0.04 1.69 1.77 2j6pA1 LYS 8 HD3 0.06 -0.04 0.03 -0.04 1.68 1.69 2j6pA1 LYS 8 HE2 0.04 0.02 0.01 -0.04 2.99 3.01 2j6pA1 LYS 8 HE3 0.05 0.00 -0.00 -0.04 2.99 3.00 2j6pA1 PRO 9 HA 0.26 0.08 0.35 -0.51 4.44 4.62 2j6pA1 PRO 9 HB2 0.32 0.07 -0.03 -0.04 2.28 2.60 2j6pA1 PRO 9 HB3 0.46 0.04 0.03 -0.04 2.02 2.51 2j6pA1 PRO 9 HG2 0.13 0.10 -0.01 -0.04 2.03 2.21 2j6pA1 PRO 9 HG3 0.19 0.11 -0.03 -0.04 2.03 2.26 2j6pA1 PRO 9 HD2 0.11 0.07 0.21 -0.04 3.68 4.03 2j6pA1 PRO 9 HD3 0.13 0.26 0.25 -0.04 3.65 4.25 2j6pA1 GLU 10 H 0.15 0.14 -0.17 -0.55 8.60 8.17 2j6pA1 GLU 10 HA 0.21 0.12 0.31 -0.75 4.29 4.17 2j6pA1 GLU 10 HB2 0.08 -0.04 -0.03 -0.04 2.09 2.06 2j6pA1 GLU 10 HB3 0.10 0.07 -0.04 -0.04 1.99 2.07 2j6pA1 GLU 10 HG2 0.07 0.07 0.00 -0.04 2.34 2.43 2j6pA1 GLU 10 HG3 0.15 0.04 0.01 -0.04 2.34 2.50 2j6pA1 GLU 11 H 0.07 0.03 -0.29 -0.55 8.60 7.87 2j6pA1 GLU 11 HA 0.02 0.09 0.49 -0.75 4.29 4.14 2j6pA1 GLU 11 HB2 0.04 0.09 0.10 -0.04 2.09 2.27 2j6pA1 GLU 11 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 2j6pA1 GLU 11 HG2 0.03 0.07 0.02 -0.04 2.34 2.42 2j6pA1 GLU 11 HG3 0.05 -0.10 0.04 -0.04 2.34 2.29 2j6pA1 LEU 12 H 0.06 0.38 -0.19 -0.55 8.37 8.08 2j6pA1 LEU 12 HA -0.02 0.09 0.50 -0.75 4.35 4.16 2j6pA1 LEU 12 HB2 0.01 -0.03 -0.05 -0.04 1.64 1.53 2j6pA1 LEU 12 HB3 0.10 0.09 0.05 -0.04 1.64 1.83 2j6pA1 LEU 12 HG -0.03 0.02 -0.29 -0.04 1.64 1.30 2j6pA1 LEU 12 HD13 -0.05 0.00 -0.07 -0.04 0.93 0.77 2j6pA1 LEU 12 HD23 -0.35 -0.02 -0.12 -0.04 0.89 0.36 2j6pA1 VAL 13 H 0.02 0.51 -0.12 -0.55 8.24 8.10 2j6pA1 VAL 13 HA -0.03 0.04 0.46 -0.75 4.13 3.85 2j6pA1 VAL 13 HB -0.20 0.12 0.14 -0.04 2.12 2.14 2j6pA1 VAL 13 HG13 -0.23 -0.00 -0.15 -0.04 0.97 0.55 2j6pA1 VAL 13 HG23 -0.85 0.03 -0.01 -0.04 0.95 0.07 2j6pA1 GLU 14 H -0.02 0.44 -0.18 -0.55 8.60 8.30 2j6pA1 GLU 14 HA -0.02 0.02 0.42 -0.75 4.29 3.96 2j6pA1 GLU 14 HB2 -0.01 0.19 0.12 -0.04 2.09 2.35 2j6pA1 GLU 14 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.89 2j6pA1 GLU 14 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 2j6pA1 GLU 14 HG3 0.01 0.10 0.05 -0.04 2.34 2.46 2j6pA1 LEU 15 H -0.02 0.31 -0.41 -0.55 8.37 7.70 2j6pA1 LEU 15 HA -0.02 -0.00 0.31 -0.75 4.35 3.88 2j6pA1 LEU 15 HB2 -0.03 0.12 0.05 -0.04 1.64 1.74 2j6pA1 LEU 15 HB3 -0.03 0.05 -0.15 -0.04 1.64 1.46 2j6pA1 LEU 15 HG -0.05 0.14 0.03 -0.04 1.64 1.71 2j6pA1 LEU 15 HD13 -0.10 -0.02 -0.09 -0.04 0.93 0.68 2j6pA1 LEU 15 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.73 2j6pA1 LEU 16 H -0.01 0.37 -0.21 -0.55 8.37 7.97 2j6pA1 LEU 16 HA -0.00 0.08 0.35 -0.75 4.35 4.02 2j6pA1 LEU 16 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 2j6pA1 LEU 16 HB3 0.03 -0.05 0.01 -0.04 1.64 1.58 2j6pA1 LEU 16 HG 0.00 0.19 -0.04 -0.04 1.64 1.75 2j6pA1 LEU 16 HD13 0.07 -0.04 -0.08 -0.04 0.93 0.84 2j6pA1 LEU 16 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.71 2j6pA1 ASP 17 H -0.01 0.30 -0.57 -0.55 8.40 7.57 2j6pA1 ASP 17 HA -0.00 0.03 0.20 -0.75 4.63 4.10 2j6pA1 ASP 17 HB2 -0.02 0.14 0.09 -0.04 2.71 2.88 2j6pA1 ASP 17 HB3 -0.01 -0.08 0.01 -0.04 2.70 2.58 2j6pA1 ASN 18 H -0.01 0.26 -0.42 -0.55 8.53 7.82 2j6pA1 ASN 18 HA -0.00 0.18 0.91 -0.75 4.76 5.09 2j6pA1 ASN 18 HB2 -0.01 0.07 0.04 -0.04 2.88 2.94 2j6pA1 ASN 18 HB3 -0.01 0.07 0.19 -0.04 2.79 3.01 2j6pA1 ASN 18 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.98 2j6pA1 ASN 18 HD22 -0.00 0.06 0.01 -0.04 7.74 7.76 2j6pA1 PRO 19 HA -0.00 0.11 0.28 -0.51 4.44 4.32 2j6pA1 PRO 19 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 2j6pA1 PRO 19 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 2j6pA1 PRO 19 HG2 -0.00 -0.02 0.12 -0.04 2.03 2.09 2j6pA1 PRO 19 HG3 -0.00 0.07 0.11 -0.04 2.03 2.16 2j6pA1 PRO 19 HD2 -0.00 0.05 0.28 -0.04 3.68 3.97 2j6pA1 PRO 19 HD3 -0.00 0.31 0.21 -0.04 3.65 4.13 2j6pA1 ASP 20 H -0.00 0.09 -0.14 -0.55 8.40 7.80 2j6pA1 ASP 20 HA -0.01 0.11 0.46 -0.75 4.63 4.44 2j6pA1 ASP 20 HB2 -0.00 -0.03 0.10 -0.04 2.71 2.73 2j6pA1 ASP 20 HB3 -0.00 0.01 0.01 -0.04 2.70 2.68 2j6pA1 SER 21 H -0.01 0.07 -0.13 -0.55 8.46 7.85 2j6pA1 SER 21 HA -0.01 -0.00 0.30 -0.75 4.49 4.03 2j6pA1 SER 21 HB2 -0.01 0.34 0.13 -0.04 3.95 4.37 2j6pA1 SER 21 HB3 -0.02 -0.08 0.09 -0.04 3.93 3.89 2j6pA1 LEU 22 H -0.01 0.32 -0.41 -0.55 8.37 7.72 2j6pA1 LEU 22 HA -0.01 0.00 0.22 -0.75 4.35 3.81 2j6pA1 LEU 22 HB2 -0.01 0.13 -0.04 -0.04 1.64 1.68 2j6pA1 LEU 22 HB3 -0.01 0.02 0.12 -0.04 1.64 1.74 2j6pA1 LEU 22 HG -0.01 0.00 -0.15 -0.04 1.64 1.43 2j6pA1 LEU 22 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 2j6pA1 LEU 22 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2j6pA1 VAL 23 H -0.01 0.41 0.04 -0.55 8.24 8.13 2j6pA1 VAL 23 HA -0.02 0.05 0.43 -0.75 4.13 3.83 2j6pA1 VAL 23 HB -0.02 -0.06 0.14 -0.04 2.12 2.15 2j6pA1 VAL 23 HG13 -0.01 -0.01 0.11 -0.04 0.97 1.02 2j6pA1 VAL 23 HG23 -0.02 0.00 -0.03 -0.04 0.95 0.86 2j6pA1 LYS 24 H -0.01 0.24 -0.53 -0.55 8.42 7.56 2j6pA1 LYS 24 HA -0.01 0.23 0.74 -0.75 4.32 4.51 2j6pA1 LYS 24 HB2 -0.00 0.05 0.07 -0.04 1.87 1.95 2j6pA1 LYS 24 HB3 0.01 -0.20 0.20 -0.04 1.79 1.75 2j6pA1 LYS 24 HG2 -0.01 0.10 0.03 -0.04 1.46 1.53 2j6pA1 LYS 24 HG3 -0.01 0.06 -0.04 -0.04 1.46 1.43 2j6pA1 LYS 24 HD2 -0.00 -0.05 -0.09 -0.04 1.69 1.51 2j6pA1 LYS 24 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.58 2j6pA1 LYS 24 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2j6pA1 LYS 24 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.93 2j6pA1 ALA 25 H -0.02 0.64 -0.11 -0.55 8.40 8.37 2j6pA1 ALA 25 HA 0.00 0.12 1.05 -0.75 4.34 4.76 2j6pA1 ALA 25 HB3 -0.02 -0.04 0.00 -0.04 1.41 1.31 2j6pA1 ALA 26 H -0.02 0.65 0.40 -0.55 8.40 8.88 2j6pA1 ALA 26 HA -0.07 0.24 0.66 -0.75 4.34 4.42 2j6pA1 ALA 26 HB3 -0.10 0.00 0.02 -0.04 1.41 1.29 2j6pA1 VAL 27 H -0.10 0.32 0.12 -0.55 8.24 8.02 2j6pA1 VAL 27 HA -0.09 0.17 0.81 -0.75 4.13 4.27 2j6pA1 VAL 27 HB -0.04 0.03 0.11 -0.04 2.12 2.18 2j6pA1 VAL 27 HG13 0.09 -0.04 -0.10 -0.04 0.97 0.88 2j6pA1 VAL 27 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 2j6pA1 ILE 28 H -0.32 0.90 0.32 -0.55 8.25 8.60 2j6pA1 ILE 28 HA -0.36 0.25 0.93 -0.75 4.18 4.25 2j6pA1 ILE 28 HB -1.43 -0.11 0.11 -0.04 1.89 0.42 2j6pA1 ILE 28 HG12 -0.72 -0.02 -0.29 -0.04 1.49 0.42 2j6pA1 ILE 28 HG13 -1.44 0.03 -0.16 -0.04 1.21 -0.41 2j6pA1 ILE 28 HG23 -0.46 -0.00 -0.11 -0.04 0.93 0.32 2j6pA1 ILE 28 HD13 -0.39 0.04 -0.20 -0.04 0.88 0.29 2j6pA1 ASP 29 H -0.26 0.65 0.18 -0.55 8.40 8.42 2j6pA1 ASP 29 HA -0.85 0.10 0.91 -0.75 4.63 4.03 2j6pA1 ASP 29 HB2 -0.17 0.03 0.00 -0.04 2.71 2.53 2j6pA1 ASP 29 HB3 -0.22 0.04 0.04 -0.04 2.70 2.53 2j6pA1 CYS 30 H -0.27 0.66 0.42 -0.55 8.50 8.76 2j6pA1 CYS 30 HA -0.07 0.44 0.58 -0.75 4.58 4.78 2j6pA1 CYS 30 HB2 -0.00 -0.21 -0.11 -0.04 2.97 2.60 2j6pA1 CYS 30 HB3 0.05 -0.09 0.17 -0.04 2.97 3.05 2j6pA1 ARG 31 H -0.13 0.12 -0.25 -0.55 8.46 7.65 2j6pA1 ARG 31 HA -0.01 -0.04 0.52 -0.75 4.34 4.06 2j6pA1 ARG 31 HB2 -0.07 0.16 -0.03 -0.04 1.90 1.93 2j6pA1 ARG 31 HB3 -0.03 -0.12 -0.13 -0.04 1.80 1.48 2j6pA1 ARG 31 HG2 0.04 -0.10 0.00 -0.04 1.67 1.57 2j6pA1 ARG 31 HG3 0.02 -0.17 0.01 -0.04 1.67 1.49 2j6pA1 ARG 31 HD2 0.01 0.16 -0.19 -0.04 3.22 3.16 2j6pA1 ARG 31 HD3 0.16 -0.04 -0.33 -0.04 3.22 2.97 2j6pA1 ASP 32 H -0.01 -0.08 0.10 -0.55 8.40 7.87 2j6pA1 ASP 32 HA -0.04 0.37 1.02 -0.75 4.63 5.22 2j6pA1 ASP 32 HB2 -0.01 0.14 0.09 -0.04 2.71 2.88 2j6pA1 ASP 32 HB3 -0.01 0.03 -0.03 -0.04 2.70 2.64 2j6pA1 SER 33 H -0.01 0.15 0.19 -0.55 8.46 8.25 2j6pA1 SER 33 HA -0.02 0.27 0.70 -0.75 4.49 4.68 2j6pA1 SER 33 HB2 -0.00 0.09 0.13 -0.04 3.95 4.12 2j6pA1 SER 33 HB3 -0.01 0.07 0.09 -0.04 3.93 4.05 2j6pA1 ASP 34 H -0.01 -0.14 -0.12 -0.55 8.40 7.58 2j6pA1 ASP 34 HA -0.00 0.32 0.80 -0.75 4.63 4.99 2j6pA1 ASP 34 HB2 0.03 0.08 0.17 -0.04 2.71 2.94 2j6pA1 ASP 34 HB3 0.02 0.08 0.06 -0.04 2.70 2.81 2j6pA1 ARG 35 H -0.04 0.27 -0.52 -0.55 8.46 7.61 2j6pA1 ARG 35 HA -0.08 -0.02 0.24 -0.75 4.34 3.73 2j6pA1 ARG 35 HB2 -0.08 0.02 -0.19 -0.04 1.90 1.60 2j6pA1 ARG 35 HB3 -0.09 0.10 -0.12 -0.04 1.80 1.65 2j6pA1 ARG 35 HG2 -0.14 -0.11 -0.05 -0.04 1.67 1.33 2j6pA1 ARG 35 HG3 -0.17 0.07 -0.13 -0.04 1.67 1.41 2j6pA1 ARG 35 HD2 -0.19 0.01 -0.54 -0.04 3.22 2.45 2j6pA1 ARG 35 HD3 -0.38 -0.02 -0.16 -0.04 3.22 2.62 2j6pA1 ASP 36 H -0.02 0.12 -0.40 -0.55 8.40 7.55 2j6pA1 ASP 36 HA 0.13 0.12 0.23 -0.75 4.63 4.37 2j6pA1 ASP 36 HB2 0.01 0.01 -0.05 -0.04 2.71 2.65 2j6pA1 ASP 36 HB3 0.06 0.05 0.06 -0.04 2.70 2.82 2j6pA1 CYS 37 H -0.05 0.23 -0.56 -0.55 8.50 7.57 2j6pA1 CYS 37 HA -0.02 0.01 0.50 -0.75 4.58 4.31 2j6pA1 CYS 37 HB2 -0.02 0.00 0.13 -0.04 2.97 3.04 2j6pA1 CYS 37 HB3 -0.19 0.05 0.02 -0.04 2.97 2.80 2j6pA1 GLY 38 H -0.31 0.35 -0.22 -0.55 8.43 7.70 2j6pA1 GLY 38 HA2 -0.40 0.20 0.47 -0.51 4.01 3.78 2j6pA1 GLY 38 HA3 -0.27 0.02 0.36 -0.51 4.01 3.61 2j6pA1 PHE 39 H -0.81 0.56 0.31 -0.55 8.34 7.85 2j6pA1 PHE 39 HA -0.76 0.05 0.71 -0.75 4.62 3.87 2j6pA1 PHE 39 HB2 -0.14 0.02 0.04 -0.04 3.15 3.04 2j6pA1 PHE 39 HB3 -0.31 0.13 -0.18 -0.04 3.06 2.66 2j6pA1 PHE 39 HD2 -0.14 0.11 -0.43 -0.04 7.28 6.77 2j6pA1 PHE 39 HE2 -0.05 -0.03 -0.22 -0.04 7.38 7.05 2j6pA1 PHE 39 HZ 0.02 0.04 -0.33 -0.04 7.32 7.01 2j6pA1 ILE 40 H 0.22 0.09 0.14 -0.55 8.25 8.16 2j6pA1 ILE 40 HA 0.29 0.29 0.85 -0.75 4.18 4.86 2j6pA1 ILE 40 HB 0.11 -0.11 0.10 -0.04 1.89 1.94 2j6pA1 ILE 40 HG12 -0.10 0.03 -0.03 -0.04 1.49 1.36 2j6pA1 ILE 40 HG13 0.30 0.15 0.01 -0.04 1.21 1.64 2j6pA1 ILE 40 HG23 0.04 0.08 -0.16 -0.04 0.93 0.85 2j6pA1 ILE 40 HD13 -0.16 -0.05 -0.05 -0.04 0.88 0.58 2j6pA1 VAL 41 H -0.00 0.19 0.12 -0.55 8.24 8.00 2j6pA1 VAL 41 HA -0.16 0.01 0.07 -0.75 4.13 3.30 2j6pA1 VAL 41 HB -2.03 -0.02 0.02 -0.04 2.12 0.05 2j6pA1 VAL 41 HG13 -0.14 0.02 -0.01 -0.04 0.97 0.80 2j6pA1 VAL 41 HG23 -0.35 0.01 -0.01 -0.04 0.95 0.56 2j6pA1 ASN 42 H -0.11 0.08 0.14 -0.55 8.53 8.09 2j6pA1 ASN 42 HA -0.09 0.02 0.31 -0.75 4.76 4.25 2j6pA1 ASN 42 HB2 -0.07 0.20 -0.04 -0.04 2.88 2.94 2j6pA1 ASN 42 HB3 -0.07 0.02 0.16 -0.04 2.79 2.86 2j6pA1 ASN 42 HD21 -0.06 -0.03 -0.08 -0.04 7.03 6.82 2j6pA1 ASN 42 HD22 -0.06 0.09 -0.17 -0.04 7.74 7.56 2j6pA1 SER 43 H -0.02 0.42 -0.44 -0.55 8.46 7.87 2j6pA1 SER 43 HA -0.08 0.13 0.73 -0.75 4.49 4.52 2j6pA1 SER 43 HB2 -0.05 -0.11 -0.04 -0.04 3.95 3.72 2j6pA1 SER 43 HB3 0.05 -0.05 0.06 -0.04 3.93 3.94 2j6pA1 ILE 44 H -0.16 0.70 0.41 -0.55 8.25 8.65 2j6pA1 ILE 44 HA -0.15 0.12 0.81 -0.75 4.18 4.21 2j6pA1 ILE 44 HB -0.22 -0.05 0.21 -0.04 1.89 1.79 2j6pA1 ILE 44 HG12 -0.11 0.00 0.01 -0.04 1.49 1.35 2j6pA1 ILE 44 HG13 -0.13 0.12 -0.02 -0.04 1.21 1.14 2j6pA1 ILE 44 HG23 -0.15 0.00 -0.13 -0.04 0.93 0.62 2j6pA1 ILE 44 HD13 -0.13 -0.00 -0.00 -0.04 0.88 0.71 2j6pA1 ASN 45 H -0.16 0.19 0.10 -0.55 8.53 8.11 2j6pA1 ASN 45 HA -0.18 0.17 0.64 -0.75 4.76 4.64 2j6pA1 ASN 45 HB2 -0.20 -0.01 0.00 -0.04 2.88 2.64 2j6pA1 ASN 45 HB3 -0.15 0.00 0.12 -0.04 2.79 2.73 2j6pA1 ASN 45 HD21 -0.10 0.35 -0.07 -0.04 7.03 7.17 2j6pA1 ASN 45 HD22 -0.14 0.28 -0.05 -0.04 7.74 7.79 2j6pA1 MET 46 H -0.15 0.62 0.16 -0.55 8.47 8.55 2j6pA1 MET 46 HA -0.13 0.23 0.93 -0.75 4.52 4.79 2j6pA1 MET 46 HB2 -0.08 -0.07 0.06 -0.04 2.15 2.01 2j6pA1 MET 46 HB3 -0.18 -0.03 -0.03 -0.04 2.03 1.76 2j6pA1 MET 46 HG2 -0.18 -0.02 -0.63 -0.04 2.63 1.76 2j6pA1 MET 46 HG3 -0.18 -0.01 -0.14 -0.04 2.56 2.18 2j6pA1 MET 46 HE3 -0.46 0.01 -0.19 -0.04 2.10 1.42 2j6pA1 PRO 47 HA -0.03 0.14 0.13 -0.51 4.44 4.18 2j6pA1 PRO 47 HB2 -0.02 -0.18 0.02 -0.04 2.28 2.06 2j6pA1 PRO 47 HB3 -0.04 0.16 0.09 -0.04 2.02 2.19 2j6pA1 PRO 47 HG2 -0.04 -0.00 0.03 -0.04 2.03 1.97 2j6pA1 PRO 47 HG3 -0.06 0.09 0.03 -0.04 2.03 2.05 2j6pA1 PRO 47 HD2 -0.08 0.08 0.07 -0.04 3.68 3.71 2j6pA1 PRO 47 HD3 -0.09 0.24 -0.17 -0.04 3.65 3.58 2j6pA1 THR 48 H 0.03 0.43 0.37 -0.55 8.28 8.57 2j6pA1 THR 48 HA 0.17 0.12 0.43 -0.75 4.39 4.35 2j6pA1 THR 48 HB 0.05 -0.13 0.19 -0.04 4.32 4.39 2j6pA1 THR 48 HG23 0.06 0.00 -0.07 -0.04 1.22 1.17 2j6pA1 ILE 49 H 0.03 0.01 -0.24 -0.55 8.25 7.49 2j6pA1 ILE 49 HA 0.03 0.10 0.35 -0.75 4.18 3.91 2j6pA1 ILE 49 HB 0.02 -0.11 0.08 -0.04 1.89 1.84 2j6pA1 ILE 49 HG12 0.01 0.09 -0.03 -0.04 1.49 1.52 2j6pA1 ILE 49 HG13 0.02 0.01 0.06 -0.04 1.21 1.26 2j6pA1 ILE 49 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 2j6pA1 ILE 49 HD13 0.01 -0.02 0.00 -0.04 0.88 0.83 2j6pA1 SER 50 H 0.02 0.21 -0.37 -0.55 8.46 7.78 2j6pA1 SER 50 HA 0.02 0.23 0.97 -0.75 4.49 4.96 2j6pA1 SER 50 HB2 -0.00 0.01 0.03 -0.04 3.95 3.94 2j6pA1 SER 50 HB3 0.00 -0.07 -0.24 -0.04 3.93 3.58 2j6pA1 CYS 51 H 0.04 0.36 0.02 -0.55 8.50 8.38 2j6pA1 CYS 51 HA -0.03 0.02 0.57 -0.75 4.58 4.39 2j6pA1 CYS 51 HB2 0.07 0.03 -0.03 -0.04 2.97 3.00 2j6pA1 CYS 51 HB3 -0.31 -0.01 -0.04 -0.04 2.97 2.57 2j6pA1 THR 52 H -0.01 0.06 0.18 -0.55 8.28 7.97 2j6pA1 THR 52 HA 0.11 0.32 0.89 -0.75 4.39 4.95 2j6pA1 THR 52 HB 0.05 -0.06 0.17 -0.04 4.32 4.43 2j6pA1 THR 52 HG23 0.03 0.06 -0.06 -0.04 1.22 1.21 2j6pA1 GLU 53 H 0.10 0.21 0.14 -0.55 8.60 8.51 2j6pA1 GLU 53 HA 0.24 0.12 0.28 -0.75 4.29 4.18 2j6pA1 GLU 53 HB2 0.06 0.07 0.13 -0.04 2.09 2.31 2j6pA1 GLU 53 HB3 0.06 -0.05 0.15 -0.04 1.99 2.12 2j6pA1 GLU 53 HG2 0.06 -0.01 -0.28 -0.04 2.34 2.07 2j6pA1 GLU 53 HG3 0.04 0.05 -0.00 -0.04 2.34 2.39 2j6pA1 GLU 54 H 0.06 0.12 -0.07 -0.55 8.60 8.17 2j6pA1 GLU 54 HA 0.06 0.11 0.49 -0.75 4.29 4.19 2j6pA1 GLU 54 HB2 0.03 0.01 0.11 -0.04 2.09 2.20 2j6pA1 GLU 54 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 2j6pA1 GLU 54 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 2j6pA1 GLU 54 HG3 0.03 0.04 0.08 -0.04 2.34 2.45 2j6pA1 MET 55 H 0.03 0.22 -0.43 -0.55 8.47 7.75 2j6pA1 MET 55 HA -0.03 0.08 0.37 -0.75 4.52 4.18 2j6pA1 MET 55 HB2 -0.14 0.25 0.17 -0.04 2.15 2.39 2j6pA1 MET 55 HB3 -0.20 0.04 -0.01 -0.04 2.03 1.82 2j6pA1 MET 55 HG2 -0.05 0.07 0.01 -0.04 2.63 2.62 2j6pA1 MET 55 HG3 -0.02 -0.08 -0.00 -0.04 2.56 2.41 2j6pA1 MET 55 HE3 -0.10 0.03 0.02 -0.04 2.10 2.00 2j6pA1 TYR 56 H 0.12 0.31 -0.13 -0.55 8.29 8.03 2j6pA1 TYR 56 HA 0.21 0.05 0.53 -0.75 4.56 4.60 2j6pA1 TYR 56 HB2 0.08 0.13 0.07 -0.04 3.06 3.31 2j6pA1 TYR 56 HB3 0.17 0.05 -0.08 -0.04 2.98 3.08 2j6pA1 TYR 56 HD2 0.22 0.03 -0.14 -0.04 7.15 7.22 2j6pA1 TYR 56 HE2 0.15 0.03 -0.19 -0.04 6.85 6.79 2j6pA1 GLU 57 H 0.16 0.33 -0.20 -0.55 8.60 8.35 2j6pA1 GLU 57 HA 0.10 0.08 0.38 -0.75 4.29 4.10 2j6pA1 GLU 57 HB2 0.07 0.02 0.23 -0.04 2.09 2.37 2j6pA1 GLU 57 HB3 0.07 0.01 0.05 -0.04 1.99 2.08 2j6pA1 GLU 57 HG2 0.04 0.09 0.04 -0.04 2.34 2.48 2j6pA1 GLU 57 HG3 0.09 0.03 0.05 -0.04 2.34 2.47 2j6pA1 LYS 58 H 0.07 0.53 -0.12 -0.55 8.42 8.35 2j6pA1 LYS 58 HA 0.07 0.03 0.19 -0.75 4.32 3.85 2j6pA1 LYS 58 HB2 0.02 0.07 0.15 -0.04 1.87 2.07 2j6pA1 LYS 58 HB3 0.02 -0.03 0.02 -0.04 1.79 1.77 2j6pA1 LYS 58 HG2 0.03 -0.02 0.02 -0.04 1.46 1.45 2j6pA1 LYS 58 HG3 0.04 0.07 0.08 -0.04 1.46 1.60 2j6pA1 LYS 58 HD2 0.01 -0.05 -0.09 -0.04 1.69 1.52 2j6pA1 LYS 58 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 2j6pA1 LYS 58 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2j6pA1 LYS 58 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 2j6pA1 LEU 59 H 0.10 0.45 -0.26 -0.55 8.37 8.11 2j6pA1 LEU 59 HA 0.05 0.02 0.49 -0.75 4.35 4.16 2j6pA1 LEU 59 HB2 0.03 0.02 0.11 -0.04 1.64 1.75 2j6pA1 LEU 59 HB3 0.32 0.10 0.08 -0.04 1.64 2.10 2j6pA1 LEU 59 HG 0.06 0.02 -0.24 -0.04 1.64 1.44 2j6pA1 LEU 59 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.78 2j6pA1 LEU 59 HD23 -0.17 -0.02 -0.09 -0.04 0.89 0.58 2j6pA1 ALA 60 H 0.29 0.55 -0.21 -0.55 8.40 8.48 2j6pA1 ALA 60 HA 0.41 0.03 0.39 -0.75 4.34 4.42 2j6pA1 ALA 60 HB3 0.02 0.04 0.00 -0.04 1.41 1.43 2j6pA1 LYS 61 H 0.11 0.54 -0.10 -0.55 8.42 8.41 2j6pA1 LYS 61 HA -0.32 0.05 0.40 -0.75 4.32 3.70 2j6pA1 LYS 61 HB2 0.18 0.02 0.09 -0.04 1.87 2.12 2j6pA1 LYS 61 HB3 0.08 0.04 0.14 -0.04 1.79 2.00 2j6pA1 LYS 61 HG2 0.08 -0.02 -0.16 -0.04 1.46 1.32 2j6pA1 LYS 61 HG3 0.16 0.00 0.02 -0.04 1.46 1.61 2j6pA1 LYS 61 HD2 0.11 0.00 -0.01 -0.04 1.69 1.75 2j6pA1 LYS 61 HD3 0.07 -0.03 -0.02 -0.04 1.68 1.66 2j6pA1 LYS 61 HE2 0.12 0.03 -0.01 -0.04 2.99 3.10 2j6pA1 LYS 61 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.98 2j6pA1 THR 62 H 0.05 0.56 -0.16 -0.55 8.28 8.18 2j6pA1 THR 62 HA 0.02 -0.03 0.34 -0.75 4.39 3.97 2j6pA1 THR 62 HB 0.02 0.07 0.20 -0.04 4.32 4.57 2j6pA1 THR 62 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.08 2j6pA1 LEU 63 H 0.07 0.75 -0.09 -0.55 8.37 8.55 2j6pA1 LEU 63 HA -0.00 0.02 0.38 -0.75 4.35 3.99 2j6pA1 LEU 63 HB2 0.17 0.10 0.01 -0.04 1.64 1.88 2j6pA1 LEU 63 HB3 0.05 -0.04 -0.08 -0.04 1.64 1.54 2j6pA1 LEU 63 HG 0.02 0.16 0.05 -0.04 1.64 1.83 2j6pA1 LEU 63 HD13 -0.14 -0.03 -0.12 -0.04 0.93 0.61 2j6pA1 LEU 63 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.69 2j6pA1 PHE 64 H 0.03 0.55 -0.14 -0.55 8.34 8.23 2j6pA1 PHE 64 HA -0.11 0.11 0.53 -0.75 4.62 4.40 2j6pA1 PHE 64 HB2 -0.82 0.12 0.18 -0.04 3.15 2.59 2j6pA1 PHE 64 HB3 -0.57 0.05 0.18 -0.04 3.06 2.69 2j6pA1 PHE 64 HD2 -0.06 0.11 -0.02 -0.04 7.28 7.26 2j6pA1 PHE 64 HE2 0.12 -0.07 0.00 -0.04 7.38 7.39 2j6pA1 PHE 64 HZ 0.11 -0.05 0.00 -0.04 7.32 7.34 2j6pA1 GLU 65 H 0.03 0.65 -0.09 -0.55 8.60 8.65 2j6pA1 GLU 65 HA -0.13 0.02 0.42 -0.75 4.29 3.85 2j6pA1 GLU 65 HB2 0.02 0.09 0.15 -0.04 2.09 2.31 2j6pA1 GLU 65 HB3 0.01 -0.08 0.05 -0.04 1.99 1.93 2j6pA1 GLU 65 HG2 0.18 -0.05 0.02 -0.04 2.34 2.46 2j6pA1 GLU 65 HG3 0.21 0.13 0.08 -0.04 2.34 2.71 2j6pA1 GLU 66 H -0.05 0.51 -0.16 -0.55 8.60 8.34 2j6pA1 GLU 66 HA -0.06 0.04 0.63 -0.75 4.29 4.15 2j6pA1 GLU 66 HB2 -0.04 0.03 0.10 -0.04 2.09 2.14 2j6pA1 GLU 66 HB3 -0.04 -0.01 0.16 -0.04 1.99 2.05 2j6pA1 GLU 66 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.25 2j6pA1 GLU 66 HG3 -0.03 0.06 0.05 -0.04 2.34 2.38 2j6pA1 LYS 67 H -0.21 0.45 -0.77 -0.55 8.42 7.33 2j6pA1 LYS 67 HA -0.23 0.07 0.27 -0.75 4.32 3.67 2j6pA1 LYS 67 HB2 -0.07 0.21 0.14 -0.04 1.87 2.10 2j6pA1 LYS 67 HB3 -0.09 -0.13 0.18 -0.04 1.79 1.70 2j6pA1 LYS 67 HG2 -0.11 0.06 -0.36 -0.04 1.46 1.01 2j6pA1 LYS 67 HG3 -0.08 -0.11 -0.06 -0.04 1.46 1.16 2j6pA1 LYS 67 HD2 -0.20 -0.02 0.03 -0.04 1.69 1.46 2j6pA1 LYS 67 HD3 -0.26 0.16 0.00 -0.04 1.68 1.54 2j6pA1 LYS 67 HE2 -0.08 -0.06 -0.01 -0.04 2.99 2.81 2j6pA1 LYS 67 HE3 -0.11 -0.06 0.01 -0.04 2.99 2.79 2j6pA1 LYS 68 H -0.06 0.46 -0.15 -0.55 8.42 8.12 2j6pA1 LYS 68 HA -0.01 0.06 0.37 -0.75 4.32 3.98 2j6pA1 LYS 68 HB2 0.02 -0.01 -0.06 -0.04 1.87 1.78 2j6pA1 LYS 68 HB3 0.02 -0.03 -0.17 -0.04 1.79 1.57 2j6pA1 LYS 68 HG2 -0.03 0.02 -0.12 -0.04 1.46 1.28 2j6pA1 LYS 68 HG3 -0.03 -0.14 -0.13 -0.04 1.46 1.12 2j6pA1 LYS 68 HD2 -0.02 -0.14 -0.79 -0.04 1.69 0.70 2j6pA1 LYS 68 HD3 -0.02 0.18 -0.17 -0.04 1.68 1.63 2j6pA1 LYS 68 HE2 -0.04 0.11 -0.02 -0.04 2.99 3.00 2j6pA1 LYS 68 HE3 -0.03 0.08 0.01 -0.04 2.99 3.01 2j6pA1 GLU 69 H 0.03 0.82 0.49 -0.55 8.60 9.39 2j6pA1 GLU 69 HA 0.08 0.15 1.03 -0.75 4.29 4.79 2j6pA1 GLU 69 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 2j6pA1 GLU 69 HB3 0.07 -0.12 0.12 -0.04 1.99 2.03 2j6pA1 GLU 69 HG2 0.03 -0.03 -0.02 -0.04 2.34 2.27 2j6pA1 GLU 69 HG3 0.01 0.22 -0.10 -0.04 2.34 2.43 2j6pA1 LEU 70 H 0.07 0.59 0.38 -0.55 8.37 8.86 2j6pA1 LEU 70 HA 0.29 0.24 0.97 -0.75 4.35 5.10 2j6pA1 LEU 70 HB2 0.03 0.01 0.09 -0.04 1.64 1.73 2j6pA1 LEU 70 HB3 0.09 -0.05 -0.14 -0.04 1.64 1.50 2j6pA1 LEU 70 HG 0.23 0.07 -0.06 -0.04 1.64 1.84 2j6pA1 LEU 70 HD13 0.03 -0.03 -0.22 -0.04 0.93 0.66 2j6pA1 LEU 70 HD23 -0.45 -0.02 -0.11 -0.04 0.89 0.26 2j6pA1 ALA 71 H 0.32 0.73 0.23 -0.55 8.40 9.12 2j6pA1 ALA 71 HA -0.01 0.19 0.90 -0.75 4.34 4.67 2j6pA1 ALA 71 HB3 0.03 0.00 -0.05 -0.04 1.41 1.35 2j6pA1 VAL 72 H -0.05 0.79 0.29 -0.55 8.24 8.72 2j6pA1 VAL 72 HA 0.25 0.19 0.83 -0.75 4.13 4.64 2j6pA1 VAL 72 HB 0.00 0.02 0.18 -0.04 2.12 2.28 2j6pA1 VAL 72 HG13 0.07 -0.04 -0.22 -0.04 0.97 0.74 2j6pA1 VAL 72 HG23 0.01 0.01 -0.21 -0.04 0.95 0.73 2j6pA1 PHE 73 H 0.39 0.87 0.43 -0.55 8.34 9.47 2j6pA1 PHE 73 HA -0.07 0.25 0.94 -0.75 4.62 4.97 2j6pA1 PHE 73 HB2 -0.10 0.08 0.23 -0.04 3.15 3.32 2j6pA1 PHE 73 HB3 -0.09 -0.12 0.07 -0.04 3.06 2.87 2j6pA1 PHE 73 HD2 -0.04 0.04 -0.08 -0.04 7.28 7.16 2j6pA1 PHE 73 HE2 -0.13 0.05 -0.16 -0.04 7.38 7.10 2j6pA1 PHE 73 HZ -0.94 0.04 -0.11 -0.04 7.32 6.27 2j6pA1 HIS 74 H -0.18 0.77 0.49 -0.55 8.41 8.95 2j6pA1 HIS 74 HA 0.08 0.05 0.65 -0.75 4.63 4.66 2j6pA1 HIS 74 HB2 0.11 -0.12 0.12 -0.04 3.26 3.33 2j6pA1 HIS 74 HB3 0.04 0.09 -0.13 -0.04 3.20 3.16 2j6pA1 HIS 74 HD2 -0.04 0.09 -0.12 -0.04 6.97 6.85 2j6pA1 HIS 74 HE1 0.04 0.07 0.02 -0.04 7.75 7.84 2j6pA1 CYS 75 H 0.22 0.05 0.08 -0.55 8.50 8.31 2j6pA1 CYS 75 HA 0.02 0.21 0.64 -0.75 4.58 4.70 2j6pA1 CYS 75 HB2 0.06 0.06 0.17 -0.04 2.97 3.22 2j6pA1 CYS 75 HB3 0.03 0.20 -0.09 -0.04 2.97 3.07 2j6pA1 ALA 76 H 0.13 0.08 0.24 -0.55 8.40 8.30 2j6pA1 ALA 76 HA 0.32 0.23 0.80 -0.75 4.34 4.93 2j6pA1 ALA 76 HB3 0.14 0.05 0.12 -0.04 1.41 1.68 2j6pA1 GLN 77 H 0.12 -0.11 0.19 -0.55 8.47 8.13 2j6pA1 GLN 77 HA 0.12 0.48 0.79 -0.75 4.36 4.99 2j6pA1 GLN 77 HB2 0.08 -0.18 0.07 -0.04 2.15 2.07 2j6pA1 GLN 77 HB3 0.07 0.13 0.07 -0.04 2.02 2.25 2j6pA1 GLN 77 HG2 0.08 0.15 -0.03 -0.04 2.40 2.56 2j6pA1 GLN 77 HG3 0.09 -0.13 -0.14 -0.04 2.39 2.17 2j6pA1 GLN 77 HE21 0.04 0.07 0.00 -0.04 6.97 7.05 2j6pA1 GLN 77 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.68 2j6pA1 SER 78 H 0.14 -0.21 -0.06 -0.55 8.46 7.79 2j6pA1 SER 78 HA 0.11 -0.19 0.30 -0.75 4.49 3.96 2j6pA1 SER 78 HB2 0.16 0.08 -0.20 -0.04 3.95 3.95 2j6pA1 SER 78 HB3 0.17 0.12 0.18 -0.04 3.93 4.37 2j6pA1 LEU 79 H 0.08 -0.23 -0.12 -0.55 8.37 7.55 2j6pA1 LEU 79 HA 0.10 0.37 0.91 -0.75 4.35 4.97 2j6pA1 LEU 79 HB2 0.06 -0.12 0.05 -0.04 1.64 1.59 2j6pA1 LEU 79 HB3 0.06 0.11 0.05 -0.04 1.64 1.82 2j6pA1 LEU 79 HG 0.07 -0.05 -0.17 -0.04 1.64 1.44 2j6pA1 LEU 79 HD13 0.04 0.02 -0.00 -0.04 0.93 0.94 2j6pA1 LEU 79 HD23 0.06 0.05 -0.03 -0.04 0.89 0.93 2j6pA1 VAL 80 H 0.06 -0.34 0.10 -0.55 8.24 7.52 2j6pA1 VAL 80 HA 0.04 0.38 0.84 -0.75 4.13 4.64 2j6pA1 VAL 80 HB 0.04 -0.15 0.14 -0.04 2.12 2.11 2j6pA1 VAL 80 HG13 0.03 0.04 -0.10 -0.04 0.97 0.90 2j6pA1 VAL 80 HG23 0.04 0.03 -0.13 -0.04 0.95 0.85 2j6pA1 ARG 81 H 0.05 -0.09 0.19 -0.55 8.46 8.06 2j6pA1 ARG 81 HA 0.03 0.23 0.16 -0.75 4.34 4.01 2j6pA1 ARG 81 HB2 0.04 -0.22 0.14 -0.04 1.90 1.83 2j6pA1 ARG 81 HB3 0.04 0.21 0.10 -0.04 1.80 2.10 2j6pA1 ARG 81 HG2 0.03 0.13 0.03 -0.04 1.67 1.82 2j6pA1 ARG 81 HG3 0.04 -0.08 0.07 -0.04 1.67 1.66 2j6pA1 ARG 81 HD2 0.02 0.08 0.10 -0.04 3.22 3.38 2j6pA1 ARG 81 HD3 0.03 0.09 0.06 -0.04 3.22 3.36 2j6pA1 ALA 82 H 0.04 -0.18 -0.14 -0.55 8.40 7.57 2j6pA1 ALA 82 HA 0.08 0.16 0.33 -0.75 4.34 4.16 2j6pA1 ALA 82 HB3 0.07 -0.01 -0.22 -0.04 1.41 1.20 2j6pA1 PRO 83 HA -0.62 0.13 0.64 -0.51 4.44 4.09 2j6pA1 PRO 83 HB2 -0.03 0.10 -0.18 -0.04 2.28 2.14 2j6pA1 PRO 83 HB3 -0.36 0.06 -0.05 -0.04 2.02 1.63 2j6pA1 PRO 83 HG2 0.01 0.14 -0.31 -0.04 2.03 1.83 2j6pA1 PRO 83 HG3 0.06 0.20 -0.29 -0.04 2.03 1.96 2j6pA1 PRO 83 HD2 0.01 -0.42 -0.59 -0.04 3.68 2.64 2j6pA1 PRO 83 HD3 -0.03 0.22 -0.27 -0.04 3.65 3.53 2j6pA1 LYS 84 H -0.03 0.42 -0.29 -0.55 8.42 7.97 2j6pA1 LYS 84 HA -0.03 0.10 0.62 -0.75 4.32 4.26 2j6pA1 LYS 84 HB2 0.01 -0.00 0.10 -0.04 1.87 1.94 2j6pA1 LYS 84 HB3 -0.01 0.02 -0.06 -0.04 1.79 1.70 2j6pA1 LYS 84 HG2 0.01 0.01 0.03 -0.04 1.46 1.46 2j6pA1 LYS 84 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 2j6pA1 LYS 84 HD2 0.02 -0.09 -0.05 -0.04 1.69 1.53 2j6pA1 LYS 84 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.56 2j6pA1 LYS 84 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2j6pA1 LYS 84 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 2j6pA1 GLY 85 H 0.01 0.48 -0.03 -0.55 8.43 8.34 2j6pA1 GLY 85 HA2 0.06 0.03 0.42 -0.51 4.01 4.01 2j6pA1 GLY 85 HA3 0.22 0.05 0.31 -0.51 4.01 4.08 2j6pA1 ALA 86 H -0.33 0.48 -0.27 -0.55 8.40 7.74 2j6pA1 ALA 86 HA -1.38 0.03 0.32 -0.75 4.34 2.56 2j6pA1 ALA 86 HB3 -0.63 0.01 -0.03 -0.04 1.41 0.72 2j6pA1 ASN 87 H -0.14 0.55 -0.17 -0.55 8.53 8.22 2j6pA1 ASN 87 HA 0.00 0.14 0.49 -0.75 4.76 4.64 2j6pA1 ASN 87 HB2 -0.05 0.12 0.22 -0.04 2.88 3.14 2j6pA1 ASN 87 HB3 -0.04 -0.06 -0.05 -0.04 2.79 2.59 2j6pA1 ASN 87 HD21 0.15 -0.07 -0.06 -0.04 7.03 7.01 2j6pA1 ASN 87 HD22 0.05 -0.08 -0.03 -0.04 7.74 7.64 2j6pA1 ARG 88 H -0.22 0.60 -0.07 -0.55 8.46 8.23 2j6pA1 ARG 88 HA -0.25 -0.00 0.47 -0.75 4.34 3.80 2j6pA1 ARG 88 HB2 -0.81 0.09 0.12 -0.04 1.90 1.26 2j6pA1 ARG 88 HB3 -1.28 -0.07 -0.08 -0.04 1.80 0.32 2j6pA1 ARG 88 HG2 -0.23 -0.05 -0.01 -0.04 1.67 1.34 2j6pA1 ARG 88 HG3 -0.20 0.12 0.03 -0.04 1.67 1.57 2j6pA1 ARG 88 HD2 -0.27 -0.04 -0.09 -0.04 3.22 2.79 2j6pA1 ARG 88 HD3 -0.27 -0.03 -0.11 -0.04 3.22 2.77 2j6pA1 PHE 89 H -0.14 0.69 -0.17 -0.55 8.34 8.16 2j6pA1 PHE 89 HA 0.11 -0.03 0.43 -0.75 4.62 4.38 2j6pA1 PHE 89 HB2 0.18 -0.01 0.07 -0.04 3.15 3.35 2j6pA1 PHE 89 HB3 -0.33 0.12 0.13 -0.04 3.06 2.94 2j6pA1 PHE 89 HD2 0.20 -0.01 -0.07 -0.04 7.28 7.36 2j6pA1 PHE 89 HE2 0.16 0.04 -0.26 -0.04 7.38 7.29 2j6pA1 PHE 89 HZ 0.12 0.09 -0.12 -0.04 7.32 7.36 2j6pA1 ALA 90 H -0.08 0.61 -0.13 -0.55 8.40 8.25 2j6pA1 ALA 90 HA -0.20 0.04 0.24 -0.75 4.34 3.67 2j6pA1 ALA 90 HB3 -0.05 0.03 0.14 -0.04 1.41 1.48 2j6pA1 LEU 91 H -0.12 0.56 -0.17 -0.55 8.37 8.09 2j6pA1 LEU 91 HA -0.09 0.02 0.49 -0.75 4.35 4.02 2j6pA1 LEU 91 HB2 -0.10 0.02 0.12 -0.04 1.64 1.65 2j6pA1 LEU 91 HB3 -0.07 -0.08 0.05 -0.04 1.64 1.49 2j6pA1 LEU 91 HG -0.08 0.13 0.08 -0.04 1.64 1.73 2j6pA1 LEU 91 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.68 2j6pA1 LEU 91 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.79 2j6pA1 ALA 92 H -0.12 0.61 -0.16 -0.55 8.40 8.18 2j6pA1 ALA 92 HA -0.05 -0.04 0.48 -0.75 4.34 3.98 2j6pA1 ALA 92 HB3 0.02 -0.00 -0.05 -0.04 1.41 1.34 2j6pA1 GLN 93 H -0.32 0.70 -0.15 -0.55 8.47 8.16 2j6pA1 GLN 93 HA -0.04 -0.03 0.30 -0.75 4.36 3.83 2j6pA1 GLN 93 HB2 -0.23 0.12 0.12 -0.04 2.15 2.13 2j6pA1 GLN 93 HB3 -0.07 0.16 -0.12 -0.04 2.02 1.94 2j6pA1 GLN 93 HG2 -0.28 -0.08 -0.08 -0.04 2.40 1.91 2j6pA1 GLN 93 HG3 -1.14 0.10 -0.05 -0.04 2.39 1.25 2j6pA1 GLN 93 HE21 0.24 0.41 -0.52 -0.04 6.97 7.06 2j6pA1 GLN 93 HE22 0.12 0.00 -0.38 -0.04 7.69 7.39 2j6pA1 LYS 94 H -0.12 0.54 -0.09 -0.55 8.42 8.20 2j6pA1 LYS 94 HA -0.09 0.05 0.42 -0.75 4.32 3.95 2j6pA1 LYS 94 HB2 -0.08 0.11 0.17 -0.04 1.87 2.03 2j6pA1 LYS 94 HB3 -0.08 0.05 0.14 -0.04 1.79 1.86 2j6pA1 LYS 94 HG2 -0.06 -0.04 -0.07 -0.04 1.46 1.25 2j6pA1 LYS 94 HG3 -0.06 -0.02 0.05 -0.04 1.46 1.39 2j6pA1 LYS 94 HD2 -0.05 0.01 0.01 -0.04 1.69 1.62 2j6pA1 LYS 94 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 2j6pA1 LYS 94 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 2j6pA1 LYS 94 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2j6pA1 LYS 95 H -0.08 0.53 -0.16 -0.55 8.42 8.15 2j6pA1 LYS 95 HA -0.07 -0.02 0.35 -0.75 4.32 3.82 2j6pA1 LYS 95 HB2 -0.05 -0.05 0.10 -0.04 1.87 1.83 2j6pA1 LYS 95 HB3 -0.05 0.09 0.19 -0.04 1.79 1.97 2j6pA1 LYS 95 HG2 -0.04 0.01 -0.13 -0.04 1.46 1.26 2j6pA1 LYS 95 HG3 -0.05 -0.03 0.06 -0.04 1.46 1.41 2j6pA1 LYS 95 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.59 2j6pA1 LYS 95 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2j6pA1 LYS 95 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 2j6pA1 LYS 95 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2j6pA1 LEU 96 H -0.11 0.41 -0.38 -0.55 8.37 7.74 2j6pA1 LEU 96 HA -0.15 0.03 0.35 -0.75 4.35 3.83 2j6pA1 LEU 96 HB2 -0.09 0.09 0.05 -0.04 1.64 1.65 2j6pA1 LEU 96 HB3 -0.31 -0.06 0.02 -0.04 1.64 1.24 2j6pA1 LEU 96 HG -0.01 0.11 0.02 -0.04 1.64 1.73 2j6pA1 LEU 96 HD13 0.15 -0.05 0.00 -0.04 0.93 0.99 2j6pA1 LEU 96 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 2j6pA1 GLY 97 H -0.20 0.36 -0.23 -0.55 8.43 7.81 2j6pA1 GLY 97 HA2 -0.19 0.00 0.28 -0.51 4.01 3.60 2j6pA1 GLY 97 HA3 -0.31 0.03 0.52 -0.51 4.01 3.75 2j6pA1 TYR 98 H -0.19 0.58 0.14 -0.55 8.29 8.28 2j6pA1 TYR 98 HA -0.22 0.16 0.90 -0.75 4.56 4.64 2j6pA1 TYR 98 HB2 -0.13 -0.05 -0.01 -0.04 3.06 2.83 2j6pA1 TYR 98 HB3 -0.06 0.12 0.02 -0.04 2.98 3.02 2j6pA1 TYR 98 HD2 -0.70 -0.04 -0.05 -0.04 7.15 6.32 2j6pA1 TYR 98 HE2 -0.57 -0.05 -0.07 -0.04 6.85 6.11 2j6pA1 VAL 99 H 0.16 0.02 0.19 -0.55 8.24 8.07 2j6pA1 VAL 99 HA 0.06 0.16 0.56 -0.75 4.13 4.16 2j6pA1 VAL 99 HB 0.02 0.01 -0.22 -0.04 2.12 1.90 2j6pA1 VAL 99 HG13 0.08 -0.02 -0.06 -0.04 0.97 0.93 2j6pA1 VAL 99 HG23 0.02 -0.01 0.07 -0.04 0.95 0.99 2j6pA1 LEU 100 H 0.28 -0.00 0.16 -0.55 8.37 8.25 2j6pA1 LEU 100 HA 0.17 0.12 0.81 -0.75 4.35 4.70 2j6pA1 LEU 100 HB2 0.30 -0.13 0.09 -0.04 1.64 1.86 2j6pA1 LEU 100 HB3 0.17 0.23 -0.01 -0.04 1.64 1.99 2j6pA1 LEU 100 HG 0.10 0.12 0.07 -0.04 1.64 1.89 2j6pA1 LEU 100 HD13 0.10 -0.01 0.00 -0.04 0.93 0.99 2j6pA1 LEU 100 HD23 0.10 -0.02 -0.03 -0.04 0.89 0.90 2j6pA1 PRO 101 HA 0.15 0.08 0.29 -0.51 4.44 4.45 2j6pA1 PRO 101 HB2 0.20 0.01 -0.54 -0.04 2.28 1.90 2j6pA1 PRO 101 HB3 0.12 -0.03 -0.76 -0.04 2.02 1.31 2j6pA1 PRO 101 HG2 0.35 -0.05 -0.23 -0.04 2.03 2.06 2j6pA1 PRO 101 HG3 0.14 -0.01 -0.24 -0.04 2.03 1.87 2j6pA1 PRO 101 HD2 0.34 0.05 0.15 -0.04 3.68 4.18 2j6pA1 PRO 101 HD3 0.17 0.13 -0.15 -0.04 3.65 3.77 2j6pA1 ALA 102 H 0.18 0.58 0.23 -0.55 8.40 8.85 2j6pA1 ALA 102 HA 0.07 0.19 0.66 -0.75 4.34 4.50 2j6pA1 ALA 102 HB3 0.08 -0.01 0.16 -0.04 1.41 1.59 2j6pA1 VAL 103 H -0.15 0.17 0.20 -0.55 8.24 7.91 2j6pA1 VAL 103 HA 0.17 0.22 0.92 -0.75 4.13 4.69 2j6pA1 VAL 103 HB -0.01 0.17 0.28 -0.04 2.12 2.52 2j6pA1 VAL 103 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.86 2j6pA1 VAL 103 HG23 0.29 0.02 -0.10 -0.04 0.95 1.12 2j6pA1 TYR 104 H 0.30 0.72 0.49 -0.55 8.29 9.24 2j6pA1 TYR 104 HA 0.08 0.27 1.21 -0.75 4.56 5.37 2j6pA1 TYR 104 HB2 0.09 -0.04 -0.05 -0.04 3.06 3.02 2j6pA1 TYR 104 HB3 0.08 -0.07 -0.09 -0.04 2.98 2.86 2j6pA1 TYR 104 HD2 0.09 0.04 -0.27 -0.04 7.15 6.97 2j6pA1 TYR 104 HE2 0.07 0.04 -0.10 -0.04 6.85 6.82 2j6pA1 VAL 105 H 0.03 0.55 0.35 -0.55 8.24 8.62 2j6pA1 VAL 105 HA 0.07 0.26 1.01 -0.75 4.13 4.71 2j6pA1 VAL 105 HB -0.64 0.00 -0.01 -0.04 2.12 1.43 2j6pA1 VAL 105 HG13 0.00 -0.03 -0.21 -0.04 0.97 0.69 2j6pA1 VAL 105 HG23 -0.71 0.00 -0.24 -0.04 0.95 -0.04 2j6pA1 LEU 106 H 0.15 0.65 0.27 -0.55 8.37 8.89 2j6pA1 LEU 106 HA 0.15 0.20 0.51 -0.75 4.35 4.46 2j6pA1 LEU 106 HB2 0.08 0.05 -0.06 -0.04 1.64 1.67 2j6pA1 LEU 106 HB3 0.17 -0.12 0.16 -0.04 1.64 1.81 2j6pA1 LEU 106 HG 0.11 -0.04 -0.38 -0.04 1.64 1.30 2j6pA1 LEU 106 HD13 0.09 0.05 -0.19 -0.04 0.93 0.84 2j6pA1 LEU 106 HD23 -0.15 -0.03 -0.21 -0.04 0.89 0.47 2j6pA1 ARG 107 H 0.23 0.68 0.36 -0.55 8.46 9.18 2j6pA1 ARG 107 HA 0.29 0.03 0.34 -0.75 4.34 4.24 2j6pA1 ARG 107 HB2 0.21 0.01 0.05 -0.04 1.90 2.13 2j6pA1 ARG 107 HB3 0.13 -0.04 0.12 -0.04 1.80 1.97 2j6pA1 ARG 107 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.59 2j6pA1 ARG 107 HG3 0.04 0.02 -0.20 -0.04 1.67 1.48 2j6pA1 ARG 107 HD2 -0.13 0.01 0.00 -0.04 3.22 3.06 2j6pA1 ARG 107 HD3 -0.17 -0.00 0.05 -0.04 3.22 3.06 2j6pA1 GLY 108 H 0.13 0.22 0.18 -0.55 8.43 8.42 2j6pA1 GLY 108 HA2 0.08 0.06 0.38 -0.51 4.01 4.01 2j6pA1 GLY 108 HA3 0.08 0.11 0.53 -0.51 4.01 4.21 2j6pA1 GLY 109 H 0.15 0.49 -0.62 -0.55 8.43 7.90 2j6pA1 GLY 109 HA2 0.21 0.02 0.17 -0.51 4.01 3.90 2j6pA1 GLY 109 HA3 0.21 -0.23 -0.26 -0.51 4.01 3.22 2j6pA1 TRP 110 H 0.42 0.54 0.28 -0.55 7.97 8.67 2j6pA1 TRP 110 HA -0.03 0.02 0.33 -0.75 4.62 4.20 2j6pA1 TRP 110 HB2 0.07 0.01 0.15 -0.04 3.23 3.41 2j6pA1 TRP 110 HB3 0.14 -0.07 0.29 -0.04 3.23 3.54 2j6pA1 TRP 110 HD1 0.08 -0.07 -0.12 -0.04 7.22 7.07 2j6pA1 TRP 110 HE1 -0.09 0.05 -0.19 -0.04 10.20 9.93 2j6pA1 TRP 110 HE3 -0.11 -0.05 -0.05 -0.04 7.59 7.34 2j6pA1 TRP 110 HZ2 -0.10 0.10 -0.12 -0.04 7.44 7.27 2j6pA1 TRP 110 HZ3 0.24 0.06 -0.28 -0.04 7.13 7.11 2j6pA1 TRP 110 HH2 0.24 0.02 -0.09 -0.04 7.19 7.32 2j6pA1 GLU 111 H 0.22 0.48 0.07 -0.55 8.60 8.83 2j6pA1 GLU 111 HA -0.06 0.02 0.35 -0.75 4.29 3.85 2j6pA1 GLU 111 HB2 0.10 0.11 0.20 -0.04 2.09 2.45 2j6pA1 GLU 111 HB3 0.06 -0.00 0.05 -0.04 1.99 2.07 2j6pA1 GLU 111 HG2 0.19 0.03 0.04 -0.04 2.34 2.57 2j6pA1 GLU 111 HG3 0.29 -0.08 0.14 -0.04 2.34 2.65 2j6pA1 ALA 112 H 0.06 0.52 -0.17 -0.55 8.40 8.27 2j6pA1 ALA 112 HA 0.03 0.05 0.45 -0.75 4.34 4.12 2j6pA1 ALA 112 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 2j6pA1 PHE 113 H 0.11 0.52 -0.23 -0.55 8.34 8.19 2j6pA1 PHE 113 HA 0.02 -0.01 0.40 -0.75 4.62 4.27 2j6pA1 PHE 113 HB2 -0.07 0.03 -0.01 -0.04 3.15 3.06 2j6pA1 PHE 113 HB3 -0.37 0.05 0.10 -0.04 3.06 2.80 2j6pA1 PHE 113 HD2 -0.20 -0.04 -0.11 -0.04 7.28 6.89 2j6pA1 PHE 113 HE2 -0.02 0.05 -0.13 -0.04 7.38 7.24 2j6pA1 PHE 113 HZ -0.08 0.05 -0.10 -0.04 7.32 7.14 2j6pA1 TYR 114 H -0.46 0.76 0.02 -0.55 8.29 8.06 2j6pA1 TYR 114 HA -0.50 -0.00 0.45 -0.75 4.56 3.75 2j6pA1 TYR 114 HB2 -1.68 -0.00 0.06 -0.04 3.06 1.40 2j6pA1 TYR 114 HB3 -0.62 0.08 0.09 -0.04 2.98 2.49 2j6pA1 TYR 114 HD2 -0.15 0.02 -0.17 -0.04 7.15 6.82 2j6pA1 TYR 114 HE2 0.04 0.02 -0.04 -0.04 6.85 6.82 2j6pA1 HIS 115 H 0.00 0.61 -0.25 -0.55 8.41 8.23 2j6pA1 HIS 115 HA -0.07 -0.00 0.28 -0.75 4.63 4.08 2j6pA1 HIS 115 HB2 -0.03 0.01 0.13 -0.04 3.26 3.33 2j6pA1 HIS 115 HB3 -0.07 0.05 0.19 -0.04 3.20 3.32 2j6pA1 HIS 115 HD2 -0.09 0.00 -0.14 -0.04 6.97 6.70 2j6pA1 HIS 115 HE1 -0.03 -0.01 0.00 -0.04 7.75 7.66 2j6pA1 MET 116 H -0.16 0.46 -0.29 -0.55 8.47 7.93 2j6pA1 MET 116 HA -0.37 0.08 0.35 -0.75 4.52 3.82 2j6pA1 MET 116 HB2 -0.15 0.01 0.11 -0.04 2.15 2.09 2j6pA1 MET 116 HB3 -0.31 0.05 0.11 -0.04 2.03 1.84 2j6pA1 MET 116 HG2 -1.31 -0.01 -0.10 -0.04 2.63 1.17 2j6pA1 MET 116 HG3 -0.41 -0.00 0.07 -0.04 2.56 2.17 2j6pA1 MET 116 HE3 -0.04 0.00 0.01 -0.04 2.10 2.03 2j6pA1 TYR 117 H -0.43 0.35 -0.16 -0.55 8.29 7.50 2j6pA1 TYR 117 HA -0.32 0.19 0.88 -0.75 4.56 4.55 2j6pA1 TYR 117 HB2 -0.85 0.17 -0.06 -0.04 3.06 2.28 2j6pA1 TYR 117 HB3 -0.48 -0.06 -0.05 -0.04 2.98 2.35 2j6pA1 TYR 117 HD2 -0.39 0.01 -0.04 -0.04 7.15 6.68 2j6pA1 TYR 117 HE2 -0.10 -0.07 -0.18 -0.04 6.85 6.46 2j6pA1 GLY 118 H -0.65 0.74 0.06 -0.55 8.43 8.04 2j6pA1 GLY 118 HA2 -0.71 -0.01 0.32 -0.51 4.01 3.11 2j6pA1 GLY 118 HA3 -1.59 0.11 0.32 -0.51 4.01 2.35 2j6pA1 ASP 119 H -0.35 0.14 -0.36 -0.55 8.40 7.29 2j6pA1 ASP 119 HA -0.15 0.20 0.59 -0.75 4.63 4.51 2j6pA1 ASP 119 HB2 -0.11 0.01 0.08 -0.04 2.71 2.65 2j6pA1 ASP 119 HB3 -0.15 -0.01 -0.02 -0.04 2.70 2.48 2j6pA1 VAL 120 H -0.18 0.08 -0.27 -0.55 8.24 7.32 2j6pA1 VAL 120 HA -0.08 0.28 1.15 -0.75 4.13 4.73 2j6pA1 VAL 120 HB -0.06 -0.01 0.07 -0.04 2.12 2.08 2j6pA1 VAL 120 HG13 -0.11 -0.01 -0.17 -0.04 0.97 0.64 2j6pA1 VAL 120 HG23 -0.15 -0.01 0.02 -0.04 0.95 0.77 2j6pA1 ARG 121 H -0.09 0.74 0.03 -0.55 8.46 8.59 2j6pA1 ARG 121 HA -0.03 0.20 0.86 -0.75 4.34 4.61 2j6pA1 ARG 121 HB2 -0.04 0.03 0.15 -0.04 1.90 1.99 2j6pA1 ARG 121 HB3 -0.07 -0.10 0.16 -0.04 1.80 1.75 2j6pA1 ARG 121 HG2 0.04 0.12 -0.43 -0.04 1.67 1.35 2j6pA1 ARG 121 HG3 0.10 -0.03 -0.07 -0.04 1.67 1.63 2j6pA1 ARG 121 HD2 -0.02 0.00 0.04 -0.04 3.22 3.20 2j6pA1 ARG 121 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 2j6pA1 PRO 122 HA -0.04 0.15 0.44 -0.51 4.44 4.48 2j6pA1 PRO 122 HB2 -0.04 -0.15 -0.19 -0.04 2.28 1.86 2j6pA1 PRO 122 HB3 -0.04 0.22 0.03 -0.04 2.02 2.18 2j6pA1 PRO 122 HG2 -0.03 -0.03 -0.08 -0.04 2.03 1.85 2j6pA1 PRO 122 HG3 -0.04 0.12 -0.08 -0.04 2.03 1.99 2j6pA1 PRO 122 HD2 -0.04 0.25 -0.30 -0.04 3.68 3.55 2j6pA1 PRO 122 HD3 -0.07 0.17 -0.49 -0.04 3.65 3.22 2j6pA1 ASP 123 H -0.02 0.16 -0.62 -0.55 8.40 7.37 2j6pA1 ASP 123 HA -0.04 -0.05 0.39 -0.75 4.63 4.17 2j6pA1 ASP 123 HB2 0.03 0.04 0.06 -0.04 2.71 2.81 2j6pA1 ASP 123 HB3 -0.00 0.01 0.05 -0.04 2.70 2.71 2j6pA1 LEU 124 H 0.03 0.51 -0.34 -0.55 8.37 8.02 2j6pA1 LEU 124 HA 0.22 0.15 0.58 -0.75 4.35 4.55 2j6pA1 LEU 124 HB2 0.05 0.12 -0.02 -0.04 1.64 1.75 2j6pA1 LEU 124 HB3 0.28 -0.06 0.04 -0.04 1.64 1.85 2j6pA1 LEU 124 HG -0.00 -0.07 -0.06 -0.04 1.64 1.46 2j6pA1 LEU 124 HD13 -0.14 -0.00 -0.03 -0.04 0.93 0.71 2j6pA1 LEU 124 HD23 0.08 0.02 -0.11 -0.04 0.89 0.84 2j6pA1 MET 125 H 0.08 0.23 -0.29 -0.55 8.47 7.95 2j6pA1 MET 125 HA 0.48 0.19 0.84 -0.75 4.52 5.28 2j6pA1 MET 125 HB2 0.16 -0.06 0.19 -0.04 2.15 2.41 2j6pA1 MET 125 HB3 0.50 0.04 -0.00 -0.04 2.03 2.53 2j6pA1 MET 125 HG2 0.04 0.05 -0.04 -0.04 2.63 2.64 2j6pA1 MET 125 HG3 0.09 0.01 -0.02 -0.04 2.56 2.60 2j6pA1 MET 125 HE3 -0.56 0.01 -0.32 -0.04 2.10 1.19 2j6pA1 TYR 126 H 0.12 0.62 0.37 -0.55 8.29 8.86 2j6pA1 TYR 126 HA -0.16 0.23 0.95 -0.75 4.56 4.82 2j6pA1 TYR 126 HB2 -0.51 0.10 -0.02 -0.04 3.06 2.59 2j6pA1 TYR 126 HB3 -0.52 0.03 -0.04 -0.04 2.98 2.40 2j6pA1 TYR 126 HD2 0.03 0.04 -0.30 -0.04 7.15 6.88 2j6pA1 TYR 126 HE2 0.04 0.10 -0.07 -0.04 6.85 6.88 2j6pA1 VAL 127 H -0.18 0.62 0.38 -0.55 8.24 8.52 2j6pA1 VAL 127 HA -0.33 0.12 0.56 -0.75 4.13 3.72 2j6pA1 VAL 127 HB -0.04 0.07 0.10 -0.04 2.12 2.21 2j6pA1 VAL 127 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.76 2j6pA1 VAL 127 HG23 -0.05 -0.00 -0.16 -0.04 0.95 0.69 2j6pA1 LYS 128 H 0.07 0.24 0.10 -0.55 8.42 8.28 2j6pA1 LYS 128 HA 0.12 0.26 0.51 -0.75 4.32 4.45 2j6pA1 LYS 128 HB2 0.14 -0.04 0.02 -0.04 1.87 1.96 2j6pA1 LYS 128 HB3 0.08 0.01 -0.17 -0.04 1.79 1.67 2j6pA1 LYS 128 HG2 0.16 0.09 -0.25 -0.04 1.46 1.43 2j6pA1 LYS 128 HG3 0.44 -0.09 -0.34 -0.04 1.46 1.43 2j6pA1 LYS 128 HD2 0.10 -0.08 -0.10 -0.04 1.69 1.57 2j6pA1 LYS 128 HD3 0.04 0.10 -0.04 -0.04 1.68 1.74 2j6pA1 LYS 128 HE2 -0.02 0.07 -0.03 -0.04 2.99 2.97 2j6pA1 LYS 128 HE3 -0.04 -0.05 -0.12 -0.04 2.99 2.74 2j6pA1 LEU 129 H 0.05 0.51 0.03 -0.55 8.37 8.41 2j6pA1 LEU 129 HA 0.02 0.13 0.87 -0.75 4.35 4.62 2j6pA1 LEU 129 HB2 0.02 0.02 -0.29 -0.04 1.64 1.35 2j6pA1 LEU 129 HB3 0.02 -0.01 -0.07 -0.04 1.64 1.54 2j6pA1 LEU 129 HG 0.00 0.02 -0.12 -0.04 1.64 1.50 2j6pA1 LEU 129 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.79 2j6pA1 LEU 129 HD23 0.01 -0.00 0.05 -0.04 0.89 0.91 2j6pA1 GLY 130 H 0.02 0.17 0.14 -0.55 8.43 8.21 2j6pA1 GLY 130 HA2 0.01 0.10 0.33 -0.51 4.01 3.94 2j6pA1 GLY 130 HA3 0.01 0.12 0.42 -0.51 4.01 4.05 2j6pA1 PRO 131 HA 0.01 0.12 0.50 -0.51 4.44 4.56 2j6pA1 PRO 131 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 2j6pA1 PRO 131 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 2j6pA1 PRO 131 HG2 0.01 0.07 0.08 -0.04 2.03 2.15 2j6pA1 PRO 131 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2j6pA1 PRO 131 HD2 0.01 0.11 0.21 -0.04 3.68 3.96 2j6pA1 PRO 131 HD3 0.01 0.11 0.22 -0.04 3.65 3.95 2j6pA1 GLU 132 H 0.01 0.08 -0.22 -0.55 8.60 7.92 2j6pA1 GLU 132 HA 0.01 0.18 0.60 -0.75 4.29 4.33 2j6pA1 GLU 132 HB2 0.01 -0.03 -0.03 -0.04 2.09 2.00 2j6pA1 GLU 132 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 2j6pA1 GLU 132 HG2 0.01 -0.05 -0.08 -0.04 2.34 2.18 2j6pA1 GLU 132 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 2j6pA1 GLN 133 H 0.02 0.31 -0.65 -0.55 8.47 7.59 2j6pA1 GLN 133 HA 0.03 -0.05 -0.11 -0.75 4.36 3.48 2j6pA1 GLN 133 HB2 0.01 0.10 -0.17 -0.04 2.15 2.05 2j6pA1 GLN 133 HB3 0.03 -0.08 0.02 -0.04 2.02 1.95 2j6pA1 GLN 133 HG2 0.01 0.12 -0.20 -0.04 2.40 2.29 2j6pA1 GLN 133 HG3 0.01 -0.04 -0.12 -0.04 2.39 2.20 2j6pA1 GLN 133 HE21 0.02 -0.06 -0.07 -0.04 6.97 6.81 2j6pA1 GLN 133 HE22 0.01 0.40 -0.03 -0.04 7.69 8.03 2j6pA1 LYS 134 H 0.03 0.45 -0.00 -0.55 8.42 8.34 2j6pA1 LYS 134 HA 0.05 0.13 0.80 -0.75 4.32 4.54 2j6pA1 LYS 134 HB2 0.03 0.00 0.09 -0.04 1.87 1.95 2j6pA1 LYS 134 HB3 0.04 0.08 0.02 -0.04 1.79 1.89 2j6pA1 LYS 134 HG2 0.02 0.10 -0.09 -0.04 1.46 1.45 2j6pA1 LYS 134 HG3 0.02 -0.11 -0.07 -0.04 1.46 1.26 2j6pA1 LYS 134 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 2j6pA1 LYS 134 HD3 0.02 0.01 0.00 -0.04 1.68 1.68 2j6pA1 LYS 134 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 2j6pA1 LYS 134 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 2j6pA1 LEU 135 H 0.10 0.13 0.19 -0.55 8.37 8.23 2j6pA1 LEU 135 HA 0.21 0.27 0.64 -0.75 4.35 4.72 2j6pA1 LEU 135 HB2 0.12 -0.03 0.18 -0.04 1.64 1.87 2j6pA1 LEU 135 HB3 0.23 -0.02 -0.19 -0.04 1.64 1.61 2j6pA1 LEU 135 HG 0.13 0.02 0.03 -0.04 1.64 1.78 2j6pA1 LEU 135 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.96 2j6pA1 LEU 135 HD23 0.54 0.00 -0.08 -0.04 0.89 1.31 2j6pA1 ILE 136 H 0.11 0.60 0.38 -0.55 8.25 8.79 2j6pA1 ILE 136 HA 0.07 0.05 0.62 -0.75 4.18 4.17 2j6pA1 ILE 136 HB 0.03 0.13 -0.18 -0.04 1.89 1.83 2j6pA1 ILE 136 HG12 -0.07 0.19 -0.10 -0.04 1.49 1.47 2j6pA1 ILE 136 HG13 -0.03 -0.09 0.09 -0.04 1.21 1.14 2j6pA1 ILE 136 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.74 2j6pA1 ILE 136 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.69 2j6pA1 SER 137 H -0.29 0.11 0.17 -0.55 8.46 7.90 2j6pA1 SER 137 HA -0.99 0.31 0.83 -0.75 4.49 3.90 2j6pA1 SER 137 HB2 -0.55 0.16 0.16 -0.04 3.95 3.67 2j6pA1 SER 137 HB3 -1.05 0.06 0.11 -0.04 3.93 3.01 2j6pA1 GLU 138 H -0.21 0.74 0.42 -0.55 8.60 9.01 2j6pA1 GLU 138 HA -0.06 0.04 0.47 -0.75 4.29 3.99 2j6pA1 GLU 138 HB2 0.00 0.09 0.24 -0.04 2.09 2.38 2j6pA1 GLU 138 HB3 0.02 -0.01 0.08 -0.04 1.99 2.03 2j6pA1 GLU 138 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.25 2j6pA1 GLU 138 HG3 0.01 0.12 -0.06 -0.04 2.34 2.37 2j6pA1 GLU 139 H -0.12 0.32 -0.17 -0.55 8.60 8.09 2j6pA1 GLU 139 HA -0.04 0.11 0.41 -0.75 4.29 4.02 2j6pA1 GLU 139 HB2 -0.04 -0.05 -0.25 -0.04 2.09 1.71 2j6pA1 GLU 139 HB3 -0.07 -0.02 0.00 -0.04 1.99 1.87 2j6pA1 GLU 139 HG2 -0.02 0.02 -0.28 -0.04 2.34 2.02 2j6pA1 GLU 139 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.27 2j6pA1 ASP 140 H -0.10 0.14 -0.30 -0.55 8.40 7.59 2j6pA1 ASP 140 HA -0.02 0.07 0.26 -0.75 4.63 4.19 2j6pA1 ASP 140 HB2 -0.07 0.04 0.13 -0.04 2.71 2.77 2j6pA1 ASP 140 HB3 -0.02 0.04 0.01 -0.04 2.70 2.69 2j6pA1 LEU 141 H -0.06 0.39 -0.21 -0.55 8.37 7.95 2j6pA1 LEU 141 HA -0.01 0.02 0.42 -0.75 4.35 4.03 2j6pA1 LEU 141 HB2 -0.04 0.04 0.16 -0.04 1.64 1.76 2j6pA1 LEU 141 HB3 -0.01 0.04 -0.09 -0.04 1.64 1.53 2j6pA1 LEU 141 HG -0.01 -0.01 -0.05 -0.04 1.64 1.53 2j6pA1 LEU 141 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 2j6pA1 LEU 141 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.68 2j6pA1 ASN 142 H -0.02 0.76 -0.11 -0.55 8.53 8.62 2j6pA1 ASN 142 HA -0.00 -0.01 0.55 -0.75 4.76 4.54 2j6pA1 ASN 142 HB2 -0.02 0.15 0.21 -0.04 2.88 3.18 2j6pA1 ASN 142 HB3 -0.01 -0.05 0.03 -0.04 2.79 2.72 2j6pA1 ASN 142 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 2j6pA1 ASN 142 HD22 -0.02 -0.07 -0.04 -0.04 7.74 7.57 2j6pA1 SER 143 H -0.00 0.43 -0.19 -0.55 8.46 8.15 2j6pA1 SER 143 HA 0.03 0.01 0.38 -0.75 4.49 4.17 2j6pA1 SER 143 HB2 0.01 0.08 0.17 -0.04 3.95 4.16 2j6pA1 SER 143 HB3 0.03 -0.02 -0.02 -0.04 3.93 3.88 2j6pA1 ALA 144 H 0.01 0.50 -0.09 -0.55 8.40 8.28 2j6pA1 ALA 144 HA 0.05 0.03 0.29 -0.75 4.34 3.95 2j6pA1 ALA 144 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 2j6pA1 VAL 145 H 0.02 0.42 -0.33 -0.55 8.24 7.80 2j6pA1 VAL 145 HA 0.02 -0.02 0.40 -0.75 4.13 3.77 2j6pA1 VAL 145 HB 0.00 0.09 0.17 -0.04 2.12 2.35 2j6pA1 VAL 145 HG13 -0.00 -0.03 -0.04 -0.04 0.97 0.85 2j6pA1 VAL 145 HG23 0.01 -0.01 0.00 -0.04 0.95 0.91 2j6pA1 ASP 146 H 0.01 0.43 -0.09 -0.55 8.40 8.20 2j6pA1 ASP 146 HA -0.09 -0.08 0.60 -0.75 4.63 4.31 2j6pA1 ASP 146 HB2 0.03 0.18 0.23 -0.04 2.71 3.11 2j6pA1 ASP 146 HB3 -0.11 -0.10 0.10 -0.04 2.70 2.55 2j6pA1 HIS 147 H -0.11 0.11 0.13 -0.55 8.41 8.00 2j6pA1 HIS 147 HA -0.00 -0.09 0.25 -0.75 4.63 4.03 2j6pA1 HIS 147 HB2 -0.00 0.24 -0.36 -0.04 3.26 3.09 2j6pA1 HIS 147 HB3 -0.00 -0.15 0.07 -0.04 3.20 3.07 2j6pA1 HIS 147 HD2 -0.00 0.06 0.24 -0.04 6.97 7.21 2j6pA1 HIS 147 HE1 -0.00 -0.09 -0.00 -0.04 7.75 7.61