============================================================================= 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. HIS 5 0.900 0.809 5.508 -22.228 -99.200 -91.000 TRP 32 1.040 -6.376 7.373 -30.549 -99.200 -91.000 TRP6 32 1.020 -5.399 7.094 -28.399 -99.200 -91.000 TYR 33 0.840 -13.831 2.566 -29.491 -99.200 -91.000 PHE 37 1.000 -12.137 11.934 -15.651 -99.200 -91.000 TYR 43 0.840 -15.612 5.469 -34.354 -99.200 -91.000 PHE 44 1.000 -12.471 12.066 -29.741 -99.200 -91.000 TYR 47 0.840 -4.955 4.140 -41.202 -99.200 -91.000 TYR 48 0.840 -11.193 8.375 -44.793 -99.200 -91.000 TYR 54 0.840 -6.826 12.806 -38.482 -99.200 -91.000 PHE 56 1.000 -10.916 13.775 -34.646 -99.200 -91.000 PHE 60 1.000 -14.881 15.879 -31.539 -99.200 -91.000 PHE 65 1.000 -10.099 16.361 -28.787 -99.200 -91.000 PHE 74 1.000 -5.119 5.957 -35.220 -99.200 -91.000 TYR 89 0.840 -9.212 11.488 -24.617 -99.200 -91.000 PHE 90 1.000 -10.147 3.682 -22.268 -99.200 -91.000 PHE 101 1.000 -10.477 -0.540 -26.179 -99.200 -91.000 PHE 109 1.000 -7.676 19.554 -18.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qqqB1 ILE 3 HA -0.00 -0.04 0.19 -0.75 4.18 3.57 2qqqB1 ILE 3 HB -0.01 -0.02 0.03 -0.04 1.89 1.86 2qqqB1 ILE 3 HG12 -0.01 -0.00 0.02 -0.04 1.49 1.46 2qqqB1 ILE 3 HG13 -0.01 -0.01 0.05 -0.04 1.21 1.20 2qqqB1 ILE 3 HG23 -0.00 0.00 -0.10 -0.04 0.93 0.79 2qqqB1 ILE 3 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.85 2qqqB1 LYS 4 H -0.01 0.25 0.04 -0.55 8.42 8.14 2qqqB1 LYS 4 HA 0.01 0.04 0.62 -0.75 4.32 4.24 2qqqB1 LYS 4 HB2 0.01 0.08 -0.19 -0.04 1.87 1.73 2qqqB1 LYS 4 HB3 0.00 -0.05 -0.06 -0.04 1.79 1.64 2qqqB1 LYS 4 HG2 0.03 0.21 -0.12 -0.04 1.46 1.53 2qqqB1 LYS 4 HG3 -0.01 -0.00 -0.23 -0.04 1.46 1.17 2qqqB1 LYS 4 HD2 0.02 -0.09 0.17 -0.04 1.69 1.75 2qqqB1 LYS 4 HD3 0.03 0.02 0.11 -0.04 1.68 1.80 2qqqB1 LYS 4 HE2 0.08 0.00 0.09 -0.04 2.99 3.12 2qqqB1 LYS 4 HE3 0.09 -0.06 0.08 -0.04 2.99 3.05 2qqqB1 GLU 5 H -0.00 0.12 0.10 -0.55 8.60 8.27 2qqqB1 GLU 5 HA -0.02 0.09 0.72 -0.75 4.29 4.32 2qqqB1 GLU 5 HB2 0.01 -0.02 0.08 -0.04 2.09 2.12 2qqqB1 GLU 5 HB3 0.01 -0.00 0.04 -0.04 1.99 1.99 2qqqB1 GLU 5 HG2 0.01 0.20 0.03 -0.04 2.34 2.53 2qqqB1 GLU 5 HG3 0.00 -0.05 0.10 -0.04 2.34 2.36 2qqqB1 LEU 6 H -0.01 0.09 0.14 -0.55 8.37 8.05 2qqqB1 LEU 6 HA -0.17 0.15 0.65 -0.75 4.35 4.22 2qqqB1 LEU 6 HB2 0.05 -0.05 -0.09 -0.04 1.64 1.51 2qqqB1 LEU 6 HB3 0.07 -0.03 -0.29 -0.04 1.64 1.35 2qqqB1 LEU 6 HG 0.05 0.01 0.02 -0.04 1.64 1.69 2qqqB1 LEU 6 HD13 0.18 -0.00 -0.11 -0.04 0.93 0.96 2qqqB1 LEU 6 HD23 0.18 -0.00 -0.16 -0.04 0.89 0.87 2qqqB1 HIS 7 H -0.52 0.62 0.45 -0.55 8.41 8.42 2qqqB1 HIS 7 HA 0.05 0.07 0.71 -0.75 4.63 4.71 2qqqB1 HIS 7 HB2 0.07 -0.07 0.19 -0.04 3.26 3.41 2qqqB1 HIS 7 HB3 0.05 0.02 0.10 -0.04 3.20 3.33 2qqqB1 HIS 7 HD2 0.17 -0.10 0.01 -0.04 6.97 6.99 2qqqB1 HIS 7 HE1 0.07 0.01 0.06 -0.04 7.75 7.85 2qqqB1 VAL 8 H 0.09 0.18 0.22 -0.55 8.24 8.19 2qqqB1 VAL 8 HA 0.08 0.15 0.98 -0.75 4.13 4.58 2qqqB1 VAL 8 HB 0.05 -0.02 0.18 -0.04 2.12 2.29 2qqqB1 VAL 8 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.86 2qqqB1 VAL 8 HG23 0.06 0.03 -0.04 -0.04 0.95 0.95 2qqqB1 LYS 9 H 0.04 0.80 0.39 -0.55 8.42 9.10 2qqqB1 LYS 9 HA -0.01 0.12 0.98 -0.75 4.32 4.66 2qqqB1 LYS 9 HB2 -0.02 0.00 0.06 -0.04 1.87 1.87 2qqqB1 LYS 9 HB3 -0.06 0.02 -0.05 -0.04 1.79 1.66 2qqqB1 LYS 9 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 2qqqB1 LYS 9 HG3 0.05 -0.04 -0.41 -0.04 1.46 1.01 2qqqB1 LYS 9 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 2qqqB1 LYS 9 HD3 -0.06 -0.04 -0.04 -0.04 1.68 1.50 2qqqB1 LYS 9 HE2 -0.05 0.30 0.16 -0.04 2.99 3.36 2qqqB1 LYS 9 HE3 -0.05 -0.06 0.05 -0.04 2.99 2.90 2qqqB1 THR 10 H -0.04 0.17 0.17 -0.55 8.28 8.03 2qqqB1 THR 10 HA -0.12 0.31 0.95 -0.75 4.39 4.77 2qqqB1 THR 10 HB -0.04 -0.04 0.15 -0.04 4.32 4.35 2qqqB1 THR 10 HG23 -0.06 0.01 -0.11 -0.04 1.22 1.02 2qqqB1 VAL 11 H -0.36 0.62 0.30 -0.55 8.24 8.25 2qqqB1 VAL 11 HA -0.17 0.14 0.87 -0.75 4.13 4.22 2qqqB1 VAL 11 HB -0.24 0.05 -0.32 -0.04 2.12 1.56 2qqqB1 VAL 11 HG13 -0.99 -0.00 -0.27 -0.04 0.97 -0.33 2qqqB1 VAL 11 HG23 -0.16 0.01 -0.21 -0.04 0.95 0.55 2qqqB1 LYS 12 H -0.08 0.15 0.11 -0.55 8.42 8.05 2qqqB1 LYS 12 HA 0.07 0.17 0.80 -0.75 4.32 4.61 2qqqB1 LYS 12 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.87 2qqqB1 LYS 12 HB3 0.03 0.17 -0.08 -0.04 1.79 1.87 2qqqB1 LYS 12 HG2 0.03 0.01 0.03 -0.04 1.46 1.49 2qqqB1 LYS 12 HG3 -0.01 -0.00 -0.09 -0.04 1.46 1.32 2qqqB1 LYS 12 HD2 0.01 0.04 -0.01 -0.04 1.69 1.68 2qqqB1 LYS 12 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 2qqqB1 LYS 12 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2qqqB1 LYS 12 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 2qqqB1 ARG 13 H 0.18 0.12 0.11 -0.55 8.46 8.32 2qqqB1 ARG 13 HA 0.20 0.11 0.33 -0.75 4.34 4.23 2qqqB1 ARG 13 HB2 0.06 0.00 0.13 -0.04 1.90 2.05 2qqqB1 ARG 13 HB3 0.03 0.06 0.07 -0.04 1.80 1.91 2qqqB1 ARG 13 HG2 -0.06 -0.09 0.01 -0.04 1.67 1.49 2qqqB1 ARG 13 HG3 0.14 0.01 0.06 -0.04 1.67 1.84 2qqqB1 ARG 13 HD2 0.02 0.04 0.06 -0.04 3.22 3.29 2qqqB1 ARG 13 HD3 -0.01 0.05 0.05 -0.04 3.22 3.27 2qqqB1 GLY 14 H 0.06 0.77 0.20 -0.55 8.43 8.92 2qqqB1 GLY 14 HA2 0.00 -0.01 0.25 -0.51 4.01 3.74 2qqqB1 GLY 14 HA3 0.01 0.06 0.39 -0.51 4.01 3.96 2qqqB1 GLU 15 H 0.04 0.47 -0.26 -0.55 8.60 8.31 2qqqB1 GLU 15 HA -0.02 0.10 0.53 -0.75 4.29 4.15 2qqqB1 GLU 15 HB2 -0.01 0.02 0.03 -0.04 2.09 2.09 2qqqB1 GLU 15 HB3 -0.02 0.10 0.12 -0.04 1.99 2.15 2qqqB1 GLU 15 HG2 -0.05 0.13 0.18 -0.04 2.34 2.56 2qqqB1 GLU 15 HG3 -0.03 -0.01 0.12 -0.04 2.34 2.38 2qqqB1 ASN 16 H -0.04 0.16 0.21 -0.55 8.53 8.30 2qqqB1 ASN 16 HA -0.08 0.18 1.07 -0.75 4.76 5.18 2qqqB1 ASN 16 HB2 -0.05 -0.04 0.07 -0.04 2.88 2.82 2qqqB1 ASN 16 HB3 -0.07 0.11 0.09 -0.04 2.79 2.88 2qqqB1 ASN 16 HD21 -0.03 0.01 0.01 -0.04 7.03 6.98 2qqqB1 ASN 16 HD22 -0.04 0.01 0.01 -0.04 7.74 7.68 2qqqB1 VAL 17 H -0.13 0.81 0.35 -0.55 8.24 8.71 2qqqB1 VAL 17 HA -0.11 0.15 0.90 -0.75 4.13 4.31 2qqqB1 VAL 17 HB -0.17 -0.04 -0.09 -0.04 2.12 1.78 2qqqB1 VAL 17 HG13 -0.19 0.01 -0.24 -0.04 0.97 0.51 2qqqB1 VAL 17 HG23 -0.14 0.00 -0.32 -0.04 0.95 0.46 2qqqB1 THR 18 H -0.10 0.22 0.14 -0.55 8.28 7.98 2qqqB1 THR 18 HA -0.16 0.30 0.83 -0.75 4.39 4.61 2qqqB1 THR 18 HB -0.07 -0.00 -0.11 -0.04 4.32 4.10 2qqqB1 THR 18 HG23 -0.08 -0.01 -0.19 -0.04 1.22 0.90 2qqqB1 MET 19 H -0.23 0.82 0.22 -0.55 8.47 8.73 2qqqB1 MET 19 HA -0.03 0.15 0.90 -0.75 4.52 4.79 2qqqB1 MET 19 HB2 -0.69 -0.03 0.08 -0.04 2.15 1.46 2qqqB1 MET 19 HB3 -0.12 0.00 0.02 -0.04 2.03 1.88 2qqqB1 MET 19 HG2 -0.17 0.07 -0.21 -0.04 2.63 2.27 2qqqB1 MET 19 HG3 -0.35 -0.01 -0.40 -0.04 2.56 1.77 2qqqB1 MET 19 HE3 -1.13 0.00 -0.19 -0.04 2.10 0.75 2qqqB1 GLU 20 H 0.18 0.17 0.07 -0.55 8.60 8.48 2qqqB1 GLU 20 HA 0.21 0.08 0.53 -0.75 4.29 4.37 2qqqB1 GLU 20 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 2qqqB1 GLU 20 HB3 0.09 0.02 -0.08 -0.04 1.99 1.97 2qqqB1 GLU 20 HG2 0.03 -0.00 -0.20 -0.04 2.34 2.12 2qqqB1 GLU 20 HG3 -0.02 0.02 -0.16 -0.04 2.34 2.13 2qqqB1 CYS 21 H 0.29 0.20 0.08 -0.55 8.50 8.52 2qqqB1 CYS 21 HA 0.15 0.10 0.46 -0.75 4.58 4.54 2qqqB1 CYS 21 HB2 -0.00 0.04 -0.11 -0.04 2.97 2.85 2qqqB1 CYS 21 HB3 0.40 0.27 0.04 -0.04 2.97 3.63 2qqqB1 SER 22 H 0.07 0.20 0.03 -0.55 8.46 8.22 2qqqB1 SER 22 HA 0.09 0.20 0.73 -0.75 4.49 4.75 2qqqB1 SER 22 HB2 0.06 0.04 -0.04 -0.04 3.95 3.95 2qqqB1 SER 22 HB3 0.05 0.03 0.01 -0.04 3.93 3.98 2qqqB1 MET 23 H 0.06 0.67 0.22 -0.55 8.47 8.87 2qqqB1 MET 23 HA -0.04 0.08 0.43 -0.75 4.52 4.24 2qqqB1 MET 23 HB2 0.09 -0.06 -0.62 -0.04 2.15 1.52 2qqqB1 MET 23 HB3 0.04 0.05 -0.43 -0.04 2.03 1.65 2qqqB1 MET 23 HG2 0.04 0.24 -0.14 -0.04 2.63 2.73 2qqqB1 MET 23 HG3 -0.05 -0.02 -0.15 -0.04 2.56 2.30 2qqqB1 MET 23 HE3 0.09 0.04 -0.08 -0.04 2.10 2.11 2qqqB1 SER 24 H 0.02 0.14 0.14 -0.55 8.46 8.21 2qqqB1 SER 24 HA -0.01 0.13 0.46 -0.75 4.49 4.32 2qqqB1 SER 24 HB2 0.00 0.02 0.20 -0.04 3.95 4.13 2qqqB1 SER 24 HB3 0.01 0.07 0.22 -0.04 3.93 4.19 2qqqB1 LYS 25 H -0.03 0.19 -0.73 -0.55 8.42 7.29 2qqqB1 LYS 25 HA -0.02 0.04 -0.24 -0.75 4.32 3.34 2qqqB1 LYS 25 HB2 -0.01 0.04 0.28 -0.04 1.87 2.15 2qqqB1 LYS 25 HB3 -0.02 -0.03 0.12 -0.04 1.79 1.82 2qqqB1 LYS 25 HG2 -0.01 -0.03 0.07 -0.04 1.46 1.45 2qqqB1 LYS 25 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.41 2qqqB1 LYS 25 HD2 -0.01 -0.07 -0.05 -0.04 1.69 1.52 2qqqB1 LYS 25 HD3 -0.01 0.38 -0.06 -0.04 1.68 1.94 2qqqB1 LYS 25 HE2 0.00 0.04 0.08 -0.04 2.99 3.07 2qqqB1 LYS 25 HE3 -0.00 -0.04 0.05 -0.04 2.99 2.95 2qqqB1 VAL 26 H -0.06 0.65 0.27 -0.55 8.24 8.56 2qqqB1 VAL 26 HA -0.08 0.11 0.77 -0.75 4.13 4.17 2qqqB1 VAL 26 HB -0.14 0.09 0.09 -0.04 2.12 2.13 2qqqB1 VAL 26 HG13 -0.17 -0.04 -0.34 -0.04 0.97 0.38 2qqqB1 VAL 26 HG23 -0.13 0.02 0.01 -0.04 0.95 0.80 2qqqB1 THR 27 H -0.08 0.10 0.09 -0.55 8.28 7.83 2qqqB1 THR 27 HA -0.06 0.20 0.61 -0.75 4.39 4.39 2qqqB1 THR 27 HB -0.06 -0.03 0.10 -0.04 4.32 4.29 2qqqB1 THR 27 HG23 -0.04 -0.00 -0.06 -0.04 1.22 1.08 2qqqB1 ASN 28 H -0.10 0.14 -0.03 -0.55 8.53 8.00 2qqqB1 ASN 28 HA -0.08 0.16 0.76 -0.75 4.76 4.84 2qqqB1 ASN 28 HB2 -0.06 0.02 -0.01 -0.04 2.88 2.79 2qqqB1 ASN 28 HB3 -0.06 -0.04 0.14 -0.04 2.79 2.78 2qqqB1 ASN 28 HD21 -0.03 0.02 -0.00 -0.04 7.03 6.98 2qqqB1 ASN 28 HD22 -0.03 0.02 0.01 -0.04 7.74 7.69 2qqqB1 LYS 29 H -0.18 0.25 0.02 -0.55 8.42 7.96 2qqqB1 LYS 29 HA -0.41 0.09 0.29 -0.75 4.32 3.53 2qqqB1 LYS 29 HB2 -0.41 -0.02 0.09 -0.04 1.87 1.49 2qqqB1 LYS 29 HB3 -1.47 0.04 -0.01 -0.04 1.79 0.31 2qqqB1 LYS 29 HG2 -0.45 0.04 -0.02 -0.04 1.46 0.99 2qqqB1 LYS 29 HG3 -0.27 -0.01 -0.08 -0.04 1.46 1.07 2qqqB1 LYS 29 HD2 -0.14 0.07 -0.05 -0.04 1.69 1.53 2qqqB1 LYS 29 HD3 -0.15 -0.01 -0.01 -0.04 1.68 1.47 2qqqB1 LYS 29 HE2 -0.49 -0.04 -0.05 -0.04 2.99 2.37 2qqqB1 LYS 29 HE3 -0.13 0.06 -0.08 -0.04 2.99 2.81 2qqqB1 ASN 30 H -0.08 0.07 -0.20 -0.55 8.53 7.76 2qqqB1 ASN 30 HA 0.24 0.17 0.32 -0.75 4.76 4.74 2qqqB1 ASN 30 HB2 0.03 -0.03 0.02 -0.04 2.88 2.86 2qqqB1 ASN 30 HB3 0.08 0.07 0.12 -0.04 2.79 3.01 2qqqB1 ASN 30 HD21 0.06 -0.15 0.02 -0.04 7.03 6.92 2qqqB1 ASN 30 HD22 0.14 0.19 0.03 -0.04 7.74 8.05 2qqqB1 ASN 31 H -0.08 0.44 -0.54 -0.55 8.53 7.80 2qqqB1 ASN 31 HA 0.01 0.13 0.79 -0.75 4.76 4.94 2qqqB1 ASN 31 HB2 -0.07 0.14 0.18 -0.04 2.88 3.09 2qqqB1 ASN 31 HB3 -0.05 -0.08 0.21 -0.04 2.79 2.83 2qqqB1 ASN 31 HD21 -0.03 -0.16 0.05 -0.04 7.03 6.86 2qqqB1 ASN 31 HD22 -0.04 0.62 0.26 -0.04 7.74 8.54 2qqqB1 LEU 32 H -0.12 0.45 -0.07 -0.55 8.37 8.08 2qqqB1 LEU 32 HA -0.11 0.20 0.79 -0.75 4.35 4.47 2qqqB1 LEU 32 HB2 -0.35 -0.06 0.10 -0.04 1.64 1.28 2qqqB1 LEU 32 HB3 -0.58 0.02 0.15 -0.04 1.64 1.20 2qqqB1 LEU 32 HG -0.77 -0.01 -0.18 -0.04 1.64 0.63 2qqqB1 LEU 32 HD13 -0.19 0.00 -0.15 -0.04 0.93 0.55 2qqqB1 LEU 32 HD23 -0.62 -0.02 -0.10 -0.04 0.89 0.11 2qqqB1 ALA 33 H 0.04 0.43 0.37 -0.55 8.40 8.69 2qqqB1 ALA 33 HA 0.34 0.12 0.94 -0.75 4.34 4.98 2qqqB1 ALA 33 HB3 0.25 0.02 -0.10 -0.04 1.41 1.54 2qqqB1 TRP 34 H 0.39 0.55 0.37 -0.55 7.97 8.73 2qqqB1 TRP 34 HA 0.34 0.22 1.04 -0.75 4.62 5.47 2qqqB1 TRP 34 HB2 0.04 -0.05 0.13 -0.04 3.23 3.31 2qqqB1 TRP 34 HB3 0.22 0.05 -0.06 -0.04 3.23 3.39 2qqqB1 TRP 34 HD1 -0.40 -0.00 -0.17 -0.04 7.22 6.60 2qqqB1 TRP 34 HE1 -0.34 0.35 -0.09 -0.04 10.20 10.08 2qqqB1 TRP 34 HE3 0.21 0.05 -0.25 -0.04 7.59 7.56 2qqqB1 TRP 34 HZ2 0.07 -0.02 -0.55 -0.04 7.44 6.90 2qqqB1 TRP 34 HZ3 0.16 0.08 -0.37 -0.04 7.13 6.95 2qqqB1 TRP 34 HH2 0.14 0.07 -0.29 -0.04 7.19 7.07 2qqqB1 TYR 35 H 0.65 0.77 0.42 -0.55 8.29 9.58 2qqqB1 TYR 35 HA 0.21 0.17 0.87 -0.75 4.56 5.06 2qqqB1 TYR 35 HB2 0.39 0.02 0.05 -0.04 3.06 3.48 2qqqB1 TYR 35 HB3 0.22 -0.00 -0.15 -0.04 2.98 3.01 2qqqB1 TYR 35 HD2 0.34 0.02 -0.42 -0.04 7.15 7.05 2qqqB1 TYR 35 HE2 0.23 0.02 -0.13 -0.04 6.85 6.93 2qqqB1 ARG 36 H -0.02 0.69 0.30 -0.55 8.46 8.87 2qqqB1 ARG 36 HA -0.71 0.22 1.05 -0.75 4.34 4.14 2qqqB1 ARG 36 HB2 -1.01 -0.04 -0.11 -0.04 1.90 0.71 2qqqB1 ARG 36 HB3 -0.67 0.01 0.10 -0.04 1.80 1.20 2qqqB1 ARG 36 HG2 -0.67 -0.05 -0.27 -0.04 1.67 0.63 2qqqB1 ARG 36 HG3 -1.47 0.06 -0.11 -0.04 1.67 0.11 2qqqB1 ARG 36 HD2 -1.47 -0.03 -0.09 -0.04 3.22 1.59 2qqqB1 ARG 36 HD3 -0.93 -0.02 -0.06 -0.04 3.22 2.17 2qqqB1 GLN 37 H -0.66 1.11 0.36 -0.55 8.47 8.74 2qqqB1 GLN 37 HA -0.18 0.20 0.91 -0.75 4.36 4.54 2qqqB1 GLN 37 HB2 0.00 -0.07 -0.03 -0.04 2.15 2.01 2qqqB1 GLN 37 HB3 -0.24 -0.08 0.18 -0.04 2.02 1.84 2qqqB1 GLN 37 HG2 -0.08 0.02 -0.38 -0.04 2.40 1.92 2qqqB1 GLN 37 HG3 -0.01 0.20 -0.18 -0.04 2.39 2.36 2qqqB1 GLN 37 HE21 0.07 -0.12 -0.01 -0.04 6.97 6.87 2qqqB1 GLN 37 HE22 0.05 0.65 0.09 -0.04 7.69 8.43 2qqqB1 SER 38 H -0.23 0.17 -0.02 -0.55 8.46 7.84 2qqqB1 SER 38 HA -0.44 0.19 0.84 -0.75 4.49 4.32 2qqqB1 SER 38 HB2 -0.11 -0.02 0.03 -0.04 3.95 3.81 2qqqB1 SER 38 HB3 -0.12 0.02 0.09 -0.04 3.93 3.87 2qqqB1 PHE 39 H -0.34 0.15 0.14 -0.55 8.34 7.74 2qqqB1 PHE 39 HA -0.01 0.01 0.24 -0.75 4.62 4.11 2qqqB1 PHE 39 HB2 0.00 0.00 0.11 -0.04 3.15 3.23 2qqqB1 PHE 39 HB3 0.01 0.00 0.05 -0.04 3.06 3.08 2qqqB1 PHE 39 HD2 0.01 0.00 0.01 -0.04 7.28 7.26 2qqqB1 PHE 39 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.32 2qqqB1 PHE 39 HZ 0.06 0.09 0.05 -0.04 7.32 7.47 2qqqB1 GLY 40 H 0.15 0.11 0.17 -0.55 8.43 8.30 2qqqB1 GLY 40 HA2 0.06 -0.02 0.32 -0.51 4.01 3.86 2qqqB1 GLY 40 HA3 0.07 0.04 0.37 -0.51 4.01 3.98 2qqqB1 LYS 41 H 0.03 0.47 -0.21 -0.55 8.42 8.16 2qqqB1 LYS 41 HA 0.02 0.11 0.88 -0.75 4.32 4.57 2qqqB1 LYS 41 HB2 -0.03 0.10 -0.05 -0.04 1.87 1.85 2qqqB1 LYS 41 HB3 -0.01 0.08 0.04 -0.04 1.79 1.86 2qqqB1 LYS 41 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 2qqqB1 LYS 41 HG3 0.01 0.00 -0.00 -0.04 1.46 1.43 2qqqB1 LYS 41 HD2 0.03 0.03 -0.43 -0.04 1.69 1.27 2qqqB1 LYS 41 HD3 -0.00 -0.03 -0.24 -0.04 1.68 1.37 2qqqB1 LYS 41 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 2qqqB1 LYS 41 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 2qqqB1 VAL 42 H 0.02 0.08 0.12 -0.55 8.24 7.91 2qqqB1 VAL 42 HA 0.04 0.08 0.61 -0.75 4.13 4.11 2qqqB1 VAL 42 HB 0.04 -0.03 0.11 -0.04 2.12 2.19 2qqqB1 VAL 42 HG13 0.06 0.08 0.03 -0.04 0.97 1.10 2qqqB1 VAL 42 HG23 0.03 -0.01 0.07 -0.04 0.95 1.00 2qqqB1 PRO 43 HA 0.04 0.19 0.58 -0.51 4.44 4.75 2qqqB1 PRO 43 HB2 0.21 -0.03 -0.14 -0.04 2.28 2.28 2qqqB1 PRO 43 HB3 0.24 -0.02 -0.12 -0.04 2.02 2.08 2qqqB1 PRO 43 HG2 0.06 0.01 0.02 -0.04 2.03 2.08 2qqqB1 PRO 43 HG3 0.19 0.04 0.02 -0.04 2.03 2.24 2qqqB1 PRO 43 HD2 0.06 0.05 0.20 -0.04 3.68 3.95 2qqqB1 PRO 43 HD3 0.06 0.18 0.23 -0.04 3.65 4.08 2qqqB1 GLN 44 H 0.08 0.52 0.30 -0.55 8.47 8.83 2qqqB1 GLN 44 HA 0.22 0.11 0.82 -0.75 4.36 4.76 2qqqB1 GLN 44 HB2 0.02 0.02 0.14 -0.04 2.15 2.28 2qqqB1 GLN 44 HB3 0.10 0.06 0.03 -0.04 2.02 2.17 2qqqB1 GLN 44 HG2 0.09 0.06 -0.12 -0.04 2.40 2.39 2qqqB1 GLN 44 HG3 0.03 0.15 -0.16 -0.04 2.39 2.37 2qqqB1 GLN 44 HE21 0.07 -0.04 0.02 -0.04 6.97 6.98 2qqqB1 GLN 44 HE22 0.08 -0.01 0.03 -0.04 7.69 7.76 2qqqB1 TYR 45 H 0.29 0.13 0.11 -0.55 8.29 8.26 2qqqB1 TYR 45 HA -0.95 0.07 0.63 -0.75 4.56 3.55 2qqqB1 TYR 45 HB2 -0.33 0.02 0.07 -0.04 3.06 2.79 2qqqB1 TYR 45 HB3 -0.04 -0.02 0.14 -0.04 2.98 3.02 2qqqB1 TYR 45 HD2 -0.15 -0.02 -0.12 -0.04 7.15 6.82 2qqqB1 TYR 45 HE2 0.00 -0.02 -0.13 -0.04 6.85 6.66 2qqqB1 PHE 46 H -0.57 0.53 0.40 -0.55 8.34 8.14 2qqqB1 PHE 46 HA -0.33 0.16 0.86 -0.75 4.62 4.55 2qqqB1 PHE 46 HB2 -0.21 0.02 -0.10 -0.04 3.15 2.82 2qqqB1 PHE 46 HB3 -0.14 0.03 -0.13 -0.04 3.06 2.77 2qqqB1 PHE 46 HD2 -0.30 0.02 -0.10 -0.04 7.28 6.86 2qqqB1 PHE 46 HE2 -1.09 -0.01 -0.09 -0.04 7.38 6.15 2qqqB1 PHE 46 HZ -2.25 -0.02 -0.08 -0.04 7.32 4.93 2qqqB1 VAL 47 H -0.35 0.43 0.30 -0.55 8.24 8.07 2qqqB1 VAL 47 HA -0.52 0.19 0.77 -0.75 4.13 3.82 2qqqB1 VAL 47 HB -1.44 0.04 -0.24 -0.04 2.12 0.45 2qqqB1 VAL 47 HG13 -0.19 -0.03 -0.10 -0.04 0.97 0.60 2qqqB1 VAL 47 HG23 -0.72 0.01 -0.39 -0.04 0.95 -0.18 2qqqB1 ARG 48 H -0.04 0.55 0.20 -0.55 8.46 8.62 2qqqB1 ARG 48 HA 0.27 0.14 1.22 -0.75 4.34 5.23 2qqqB1 ARG 48 HB2 0.27 0.22 0.14 -0.04 1.90 2.48 2qqqB1 ARG 48 HB3 0.45 -0.10 -0.00 -0.04 1.80 2.11 2qqqB1 ARG 48 HG2 0.26 0.04 0.03 -0.04 1.67 1.96 2qqqB1 ARG 48 HG3 0.22 -0.12 -0.24 -0.04 1.67 1.48 2qqqB1 ARG 48 HD2 0.24 -0.10 -0.06 -0.04 3.22 3.26 2qqqB1 ARG 48 HD3 0.22 0.18 0.02 -0.04 3.22 3.60 2qqqB1 TYR 49 H 0.28 0.67 0.30 -0.55 8.29 8.99 2qqqB1 TYR 49 HA 0.41 0.20 0.74 -0.75 4.56 5.16 2qqqB1 TYR 49 HB2 -0.57 -0.06 0.08 -0.04 3.06 2.47 2qqqB1 TYR 49 HB3 -0.16 0.15 0.18 -0.04 2.98 3.12 2qqqB1 TYR 49 HD2 0.05 -0.02 -0.29 -0.04 7.15 6.86 2qqqB1 TYR 49 HE2 0.03 -0.04 -0.13 -0.04 6.85 6.68 2qqqB1 TYR 50 H -0.39 0.65 -0.06 -0.55 8.29 7.94 2qqqB1 TYR 50 HA -0.02 0.08 0.70 -0.75 4.56 4.57 2qqqB1 TYR 50 HB2 0.02 0.11 -0.26 -0.04 3.06 2.89 2qqqB1 TYR 50 HB3 -0.04 -0.10 -0.38 -0.04 2.98 2.42 2qqqB1 TYR 50 HD2 -0.06 -0.06 -0.17 -0.04 7.15 6.82 2qqqB1 TYR 50 HE2 -0.04 -0.04 -0.05 -0.04 6.85 6.68 2qqqB1 SER 51 H -0.51 0.12 0.07 -0.55 8.46 7.59 2qqqB1 SER 51 HA -0.20 0.04 -0.00 -0.75 4.49 3.57 2qqqB1 SER 51 HB2 -0.31 0.02 0.13 -0.04 3.95 3.75 2qqqB1 SER 51 HB3 -0.16 -0.01 -0.03 -0.04 3.93 3.69 2qqqB1 SER 52 H -0.06 0.13 0.09 -0.55 8.46 8.08 2qqqB1 SER 52 HA -0.34 0.10 -0.20 -0.75 4.49 3.29 2qqqB1 SER 52 HB2 0.08 0.08 0.11 -0.04 3.95 4.17 2qqqB1 SER 52 HB3 0.18 -0.00 0.04 -0.04 3.93 4.11 2qqqB1 ASN 53 H -0.03 0.73 0.29 -0.55 8.53 8.97 2qqqB1 ASN 53 HA 0.01 0.05 -0.04 -0.75 4.76 4.03 2qqqB1 ASN 53 HB2 0.00 0.09 0.26 -0.04 2.88 3.20 2qqqB1 ASN 53 HB3 0.04 -0.10 0.23 -0.04 2.79 2.92 2qqqB1 ASN 53 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 2qqqB1 ASN 53 HD22 0.02 0.00 -0.00 -0.04 7.74 7.72 2qqqB1 SER 54 H -0.03 0.17 0.22 -0.55 8.46 8.28 2qqqB1 SER 54 HA 0.01 0.18 0.63 -0.75 4.49 4.56 2qqqB1 SER 54 HB2 -0.36 0.02 0.20 -0.04 3.95 3.77 2qqqB1 SER 54 HB3 -0.15 0.01 0.20 -0.04 3.93 3.95 2qqqB1 GLY 55 H -0.01 -0.08 -0.68 -0.55 8.43 7.12 2qqqB1 GLY 55 HA2 -0.15 -0.22 -0.26 -0.51 4.01 2.88 2qqqB1 GLY 55 HA3 0.15 0.11 0.19 -0.51 4.01 3.95 2qqqB1 TYR 56 H -0.23 0.08 -0.56 -0.55 8.29 7.03 2qqqB1 TYR 56 HA 0.07 0.12 0.91 -0.75 4.56 4.91 2qqqB1 TYR 56 HB2 -0.09 0.04 -0.15 -0.04 3.06 2.82 2qqqB1 TYR 56 HB3 0.12 -0.00 -0.48 -0.04 2.98 2.58 2qqqB1 TYR 56 HD2 -0.17 0.09 -0.21 -0.04 7.15 6.81 2qqqB1 TYR 56 HE2 0.24 0.06 0.00 -0.04 6.85 7.11 2qqqB1 LYS 57 H 0.07 0.61 0.14 -0.55 8.42 8.68 2qqqB1 LYS 57 HA -0.15 0.06 0.63 -0.75 4.32 4.12 2qqqB1 LYS 57 HB2 -0.64 0.03 -0.10 -0.04 1.87 1.11 2qqqB1 LYS 57 HB3 -0.14 -0.04 -0.03 -0.04 1.79 1.54 2qqqB1 LYS 57 HG2 -0.04 0.28 -0.28 -0.04 1.46 1.38 2qqqB1 LYS 57 HG3 -0.20 -0.02 0.00 -0.04 1.46 1.20 2qqqB1 LYS 57 HD2 -0.27 -0.05 -0.07 -0.04 1.69 1.26 2qqqB1 LYS 57 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.53 2qqqB1 LYS 57 HE2 -0.13 -0.01 -0.03 -0.04 2.99 2.77 2qqqB1 LYS 57 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2qqqB1 PHE 58 H 0.21 0.11 0.07 -0.55 8.34 8.18 2qqqB1 PHE 58 HA -0.20 0.04 0.64 -0.75 4.62 4.35 2qqqB1 PHE 58 HB2 0.04 0.00 0.07 -0.04 3.15 3.22 2qqqB1 PHE 58 HB3 0.01 0.09 0.06 -0.04 3.06 3.17 2qqqB1 PHE 58 HD2 -0.53 0.03 -0.05 -0.04 7.28 6.69 2qqqB1 PHE 58 HE2 -0.30 -0.02 -0.17 -0.04 7.38 6.85 2qqqB1 PHE 58 HZ -0.04 -0.01 -0.42 -0.04 7.32 6.80 2qqqB1 ALA 59 H -0.15 0.78 0.29 -0.55 8.40 8.78 2qqqB1 ALA 59 HA 0.29 -0.02 0.42 -0.75 4.34 4.26 2qqqB1 ALA 59 HB3 0.09 -0.03 -0.02 -0.04 1.41 1.41 2qqqB1 GLU 60 H 0.15 0.09 0.12 -0.55 8.60 8.41 2qqqB1 GLU 60 HA 0.08 0.09 0.36 -0.75 4.29 4.07 2qqqB1 GLU 60 HB2 0.08 -0.06 0.13 -0.04 2.09 2.20 2qqqB1 GLU 60 HB3 0.06 0.02 0.00 -0.04 1.99 2.02 2qqqB1 GLU 60 HG2 0.07 -0.00 0.11 -0.04 2.34 2.47 2qqqB1 GLU 60 HG3 0.04 -0.01 0.05 -0.04 2.34 2.38 2qqqB1 GLY 61 H 0.12 0.04 -0.25 -0.55 8.43 7.79 2qqqB1 GLY 61 HA2 0.08 0.07 0.39 -0.51 4.01 4.04 2qqqB1 GLY 61 HA3 0.11 -0.03 0.33 -0.51 4.01 3.91 2qqqB1 PHE 62 H 0.14 0.64 -0.26 -0.55 8.34 8.31 2qqqB1 PHE 62 HA -0.02 0.00 0.72 -0.75 4.62 4.57 2qqqB1 PHE 62 HB2 0.00 0.02 -0.35 -0.04 3.15 2.78 2qqqB1 PHE 62 HB3 -0.05 0.09 -0.05 -0.04 3.06 3.00 2qqqB1 PHE 62 HD2 -0.29 0.10 0.03 -0.04 7.28 7.07 2qqqB1 PHE 62 HE2 -0.45 0.05 0.01 -0.04 7.38 6.96 2qqqB1 PHE 62 HZ -0.26 -0.00 0.01 -0.04 7.32 7.02 2qqqB1 LYS 63 H -0.75 0.08 0.12 -0.55 8.42 7.32 2qqqB1 LYS 63 HA -0.30 0.24 0.77 -0.75 4.32 4.27 2qqqB1 LYS 63 HB2 -0.20 -0.03 0.03 -0.04 1.87 1.64 2qqqB1 LYS 63 HB3 -0.16 -0.01 0.19 -0.04 1.79 1.77 2qqqB1 LYS 63 HG2 -0.09 -0.06 -0.49 -0.04 1.46 0.78 2qqqB1 LYS 63 HG3 -0.07 -0.02 -0.07 -0.04 1.46 1.25 2qqqB1 LYS 63 HD2 -0.09 0.10 0.09 -0.04 1.69 1.75 2qqqB1 LYS 63 HD3 -0.04 0.05 -0.03 -0.04 1.68 1.63 2qqqB1 LYS 63 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.88 2qqqB1 LYS 63 HE3 -0.07 -0.04 0.04 -0.04 2.99 2.87 2qqqB1 ASP 64 H -1.65 0.14 0.06 -0.55 8.40 6.40 2qqqB1 ASP 64 HA -0.26 0.10 0.62 -0.75 4.63 4.33 2qqqB1 ASP 64 HB2 -0.42 0.01 0.08 -0.04 2.71 2.33 2qqqB1 ASP 64 HB3 -0.34 0.04 0.16 -0.04 2.70 2.52 2qqqB1 SER 65 H -0.12 0.17 0.23 -0.55 8.46 8.19 2qqqB1 SER 65 HA -0.10 0.16 0.14 -0.75 4.49 3.93 2qqqB1 SER 65 HB2 -0.04 0.02 0.10 -0.04 3.95 3.99 2qqqB1 SER 65 HB3 -0.07 0.04 0.12 -0.04 3.93 3.97 2qqqB1 ARG 66 H -0.02 -0.02 -0.29 -0.55 8.46 7.58 2qqqB1 ARG 66 HA -0.06 0.10 0.53 -0.75 4.34 4.16 2qqqB1 ARG 66 HB2 -0.08 -0.07 -0.05 -0.04 1.90 1.66 2qqqB1 ARG 66 HB3 -0.17 0.13 0.09 -0.04 1.80 1.81 2qqqB1 ARG 66 HG2 -0.05 0.01 0.06 -0.04 1.67 1.64 2qqqB1 ARG 66 HG3 -0.03 -0.15 0.03 -0.04 1.67 1.49 2qqqB1 ARG 66 HD2 -0.07 0.31 0.17 -0.04 3.22 3.59 2qqqB1 ARG 66 HD3 -0.04 -0.11 0.05 -0.04 3.22 3.08 2qqqB1 PHE 67 H 0.13 0.33 -0.25 -0.55 8.34 7.99 2qqqB1 PHE 67 HA 0.01 0.26 0.84 -0.75 4.62 4.97 2qqqB1 PHE 67 HB2 -0.13 0.08 0.12 -0.04 3.15 3.19 2qqqB1 PHE 67 HB3 0.01 -0.00 -0.10 -0.04 3.06 2.93 2qqqB1 PHE 67 HD2 0.23 -0.00 -0.08 -0.04 7.28 7.38 2qqqB1 PHE 67 HE2 0.07 -0.03 -0.12 -0.04 7.38 7.26 2qqqB1 PHE 67 HZ 0.10 0.03 -0.08 -0.04 7.32 7.32 2qqqB1 SER 68 H 0.08 0.65 0.36 -0.55 8.46 9.00 2qqqB1 SER 68 HA 0.26 0.14 0.74 -0.75 4.49 4.88 2qqqB1 SER 68 HB2 0.04 0.04 -0.25 -0.04 3.95 3.73 2qqqB1 SER 68 HB3 0.00 -0.05 -0.14 -0.04 3.93 3.71 2qqqB1 MET 69 H -0.23 0.24 0.16 -0.55 8.47 8.09 2qqqB1 MET 69 HA -0.30 0.21 0.92 -0.75 4.52 4.60 2qqqB1 MET 69 HB2 -1.76 0.01 -0.08 -0.04 2.15 0.28 2qqqB1 MET 69 HB3 -0.53 0.01 -0.21 -0.04 2.03 1.26 2qqqB1 MET 69 HG2 -0.55 0.06 -0.18 -0.04 2.63 1.91 2qqqB1 MET 69 HG3 -1.06 -0.05 -0.41 -0.04 2.56 1.00 2qqqB1 MET 69 HE3 -0.96 -0.01 -0.60 -0.04 2.10 0.49 2qqqB1 THR 70 H -0.11 0.60 0.19 -0.55 8.28 8.41 2qqqB1 THR 70 HA 0.04 0.18 0.74 -0.75 4.39 4.59 2qqqB1 THR 70 HB 0.01 -0.10 0.14 -0.04 4.32 4.33 2qqqB1 THR 70 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.09 2qqqB1 VAL 71 H 0.13 0.30 -0.05 -0.55 8.24 8.07 2qqqB1 VAL 71 HA 0.25 0.27 0.88 -0.75 4.13 4.78 2qqqB1 VAL 71 HB 0.25 0.06 -0.00 -0.04 2.12 2.39 2qqqB1 VAL 71 HG13 0.46 0.00 -0.06 -0.04 0.97 1.33 2qqqB1 VAL 71 HG23 0.27 -0.01 -0.29 -0.04 0.95 0.87 2qqqB1 ASN 72 H 0.18 0.58 0.27 -0.55 8.53 9.02 2qqqB1 ASN 72 HA 0.13 0.18 0.37 -0.75 4.76 4.68 2qqqB1 ASN 72 HB2 0.07 -0.12 0.23 -0.04 2.88 3.02 2qqqB1 ASN 72 HB3 0.09 0.20 0.06 -0.04 2.79 3.09 2qqqB1 ASN 72 HD21 0.06 0.01 -0.11 -0.04 7.03 6.95 2qqqB1 ASN 72 HD22 0.07 0.10 -0.19 -0.04 7.74 7.68 2qqqB1 ASP 73 H 0.07 0.18 0.15 -0.55 8.40 8.25 2qqqB1 ASP 73 HA 0.05 0.15 0.34 -0.75 4.63 4.42 2qqqB1 ASP 73 HB2 0.04 -0.02 0.13 -0.04 2.71 2.82 2qqqB1 ASP 73 HB3 0.03 0.05 0.06 -0.04 2.70 2.80 2qqqB1 GLN 74 H 0.07 -0.03 -0.24 -0.55 8.47 7.72 2qqqB1 GLN 74 HA 0.04 0.17 0.99 -0.75 4.36 4.81 2qqqB1 GLN 74 HB2 0.05 -0.01 0.05 -0.04 2.15 2.19 2qqqB1 GLN 74 HB3 0.05 0.02 0.01 -0.04 2.02 2.05 2qqqB1 GLN 74 HG2 0.03 0.04 -0.01 -0.04 2.40 2.43 2qqqB1 GLN 74 HG3 0.03 0.06 -0.01 -0.04 2.39 2.42 2qqqB1 GLN 74 HE21 0.04 0.01 0.01 -0.04 6.97 6.98 2qqqB1 GLN 74 HE22 0.04 0.04 0.00 -0.04 7.69 7.73 2qqqB1 LYS 75 H 0.11 0.02 -0.05 -0.55 8.42 7.95 2qqqB1 LYS 75 HA 0.14 0.29 0.96 -0.75 4.32 4.96 2qqqB1 LYS 75 HB2 0.11 0.05 -0.04 -0.04 1.87 1.94 2qqqB1 LYS 75 HB3 0.11 0.03 0.03 -0.04 1.79 1.93 2qqqB1 LYS 75 HG2 0.07 0.08 -0.31 -0.04 1.46 1.25 2qqqB1 LYS 75 HG3 0.07 -0.17 -0.10 -0.04 1.46 1.22 2qqqB1 LYS 75 HD2 0.05 0.04 -0.08 -0.04 1.69 1.65 2qqqB1 LYS 75 HD3 0.04 0.02 -0.08 -0.04 1.68 1.62 2qqqB1 LYS 75 HE2 0.05 -0.04 -0.08 -0.04 2.99 2.88 2qqqB1 LYS 75 HE3 0.05 0.03 -0.10 -0.04 2.99 2.93 2qqqB1 PHE 76 H 0.29 0.52 0.06 -0.55 8.34 8.66 2qqqB1 PHE 76 HA 0.17 0.15 0.62 -0.75 4.62 4.81 2qqqB1 PHE 76 HB2 0.10 0.01 -0.22 -0.04 3.15 3.00 2qqqB1 PHE 76 HB3 0.12 -0.06 -0.03 -0.04 3.06 3.05 2qqqB1 PHE 76 HD2 0.08 -0.00 -0.08 -0.04 7.28 7.24 2qqqB1 PHE 76 HE2 0.17 -0.00 -0.25 -0.04 7.38 7.25 2qqqB1 PHE 76 HZ 0.19 -0.04 -0.47 -0.04 7.32 6.97 2qqqB1 ASP 77 H 0.05 0.63 0.10 -0.55 8.40 8.63 2qqqB1 ASP 77 HA 0.23 0.19 0.60 -0.75 4.63 4.89 2qqqB1 ASP 77 HB2 0.00 -0.05 0.06 -0.04 2.71 2.68 2qqqB1 ASP 77 HB3 -0.01 0.08 -0.14 -0.04 2.70 2.58 2qqqB1 LEU 78 H -0.30 0.51 0.28 -0.55 8.37 8.32 2qqqB1 LEU 78 HA -0.38 0.19 0.64 -0.75 4.35 4.04 2qqqB1 LEU 78 HB2 -1.53 0.01 0.10 -0.04 1.64 0.17 2qqqB1 LEU 78 HB3 -0.71 -0.05 -0.01 -0.04 1.64 0.83 2qqqB1 LEU 78 HG -1.06 -0.03 -0.12 -0.04 1.64 0.39 2qqqB1 LEU 78 HD13 -0.57 -0.01 -0.13 -0.04 0.93 0.17 2qqqB1 LEU 78 HD23 0.03 0.03 -0.12 -0.04 0.89 0.80 2qqqB1 ASN 79 H -0.16 0.74 0.32 -0.55 8.53 8.88 2qqqB1 ASN 79 HA -0.17 0.24 0.89 -0.75 4.76 4.97 2qqqB1 ASN 79 HB2 -0.08 -0.05 -0.11 -0.04 2.88 2.60 2qqqB1 ASN 79 HB3 -0.10 0.04 -0.12 -0.04 2.79 2.57 2qqqB1 ASN 79 HD21 -0.05 -0.04 -0.29 -0.04 7.03 6.61 2qqqB1 ASN 79 HD22 -0.06 0.01 -0.42 -0.04 7.74 7.23 2qqqB1 ILE 80 H -0.21 0.74 0.37 -0.55 8.25 8.59 2qqqB1 ILE 80 HA -0.41 0.35 0.88 -0.75 4.18 4.24 2qqqB1 ILE 80 HB -0.27 -0.12 0.04 -0.04 1.89 1.49 2qqqB1 ILE 80 HG12 -1.41 0.04 -0.15 -0.04 1.49 -0.07 2qqqB1 ILE 80 HG13 -0.44 -0.04 -0.43 -0.04 1.21 0.25 2qqqB1 ILE 80 HG23 -0.40 -0.02 -0.34 -0.04 0.93 0.12 2qqqB1 ILE 80 HD13 -0.30 -0.01 -0.16 -0.04 0.88 0.36 2qqqB1 ILE 81 H -0.18 0.69 0.20 -0.55 8.25 8.41 2qqqB1 ILE 81 HA -0.09 0.03 0.83 -0.75 4.18 4.19 2qqqB1 ILE 81 HB -0.07 0.04 0.15 -0.04 1.89 1.96 2qqqB1 ILE 81 HG12 -0.07 0.09 -0.11 -0.04 1.49 1.37 2qqqB1 ILE 81 HG13 -0.04 0.00 -0.05 -0.04 1.21 1.08 2qqqB1 ILE 81 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2qqqB1 ILE 81 HD13 -0.06 0.00 -0.16 -0.04 0.88 0.63 2qqqB1 GLY 82 H -0.06 0.21 -0.16 -0.55 8.43 7.87 2qqqB1 GLY 82 HA2 -0.03 0.13 0.15 -0.51 4.01 3.76 2qqqB1 GLY 82 HA3 -0.04 0.04 0.43 -0.51 4.01 3.93 2qqqB1 ALA 83 H -0.01 0.76 -0.01 -0.55 8.40 8.60 2qqqB1 ALA 83 HA -0.01 0.03 0.16 -0.75 4.34 3.76 2qqqB1 ALA 83 HB3 0.24 0.03 -0.13 -0.04 1.41 1.51 2qqqB1 ARG 84 H -0.01 0.16 0.15 -0.55 8.46 8.20 2qqqB1 ARG 84 HA -0.15 0.16 0.80 -0.75 4.34 4.40 2qqqB1 ARG 84 HB2 -0.07 -0.05 0.07 -0.04 1.90 1.80 2qqqB1 ARG 84 HB3 -0.10 -0.04 0.16 -0.04 1.80 1.78 2qqqB1 ARG 84 HG2 -0.04 0.18 -0.36 -0.04 1.67 1.41 2qqqB1 ARG 84 HG3 -0.03 0.06 -0.05 -0.04 1.67 1.62 2qqqB1 ARG 84 HD2 -0.04 -0.06 0.03 -0.04 3.22 3.11 2qqqB1 ARG 84 HD3 -0.03 0.05 -0.01 -0.04 3.22 3.20 2qqqB1 GLU 85 H -0.36 0.20 0.13 -0.55 8.60 8.03 2qqqB1 GLU 85 HA -1.88 0.10 0.33 -0.75 4.29 2.09 2qqqB1 GLU 85 HB2 -0.31 0.02 0.15 -0.04 2.09 1.91 2qqqB1 GLU 85 HB3 -0.21 0.04 0.08 -0.04 1.99 1.86 2qqqB1 GLU 85 HG2 -0.11 0.03 0.02 -0.04 2.34 2.25 2qqqB1 GLU 85 HG3 -0.23 -0.05 0.10 -0.04 2.34 2.13 2qqqB1 ASP 86 H -0.18 0.06 -0.18 -0.55 8.40 7.56 2qqqB1 ASP 86 HA -0.05 0.14 0.48 -0.75 4.63 4.44 2qqqB1 ASP 86 HB2 -0.03 -0.05 0.02 -0.04 2.71 2.61 2qqqB1 ASP 86 HB3 -0.00 0.08 0.04 -0.04 2.70 2.78 2qqqB1 ASP 87 H -0.10 0.29 -0.49 -0.55 8.40 7.55 2qqqB1 ASP 87 HA 0.21 0.07 0.41 -0.75 4.63 4.57 2qqqB1 ASP 87 HB2 0.26 0.14 -0.04 -0.04 2.71 3.02 2qqqB1 ASP 87 HB3 0.20 -0.01 -0.03 -0.04 2.70 2.82 2qqqB1 GLY 88 H 0.09 0.31 -0.39 -0.55 8.43 7.90 2qqqB1 GLY 88 HA2 0.35 0.05 0.35 -0.51 4.01 4.25 2qqqB1 GLY 88 HA3 0.35 -0.05 0.32 -0.51 4.01 4.11 2qqqB1 GLY 89 H -0.02 0.58 0.43 -0.55 8.43 8.88 2qqqB1 GLY 89 HA2 -1.65 -0.08 0.47 -0.51 4.01 2.24 2qqqB1 GLY 89 HA3 -0.64 0.23 0.65 -0.51 4.01 3.75 2qqqB1 GLU 90 H -0.52 0.74 0.37 -0.55 8.60 8.64 2qqqB1 GLU 90 HA -0.11 0.28 1.20 -0.75 4.29 4.91 2qqqB1 GLU 90 HB2 -0.33 -0.03 0.08 -0.04 2.09 1.77 2qqqB1 GLU 90 HB3 -0.13 0.01 0.04 -0.04 1.99 1.86 2qqqB1 GLU 90 HG2 0.10 0.02 -0.10 -0.04 2.34 2.32 2qqqB1 GLU 90 HG3 0.00 -0.01 -0.09 -0.04 2.34 2.21 2qqqB1 TYR 91 H -0.08 0.68 0.41 -0.55 8.29 8.75 2qqqB1 TYR 91 HA -0.31 0.30 1.10 -0.75 4.56 4.90 2qqqB1 TYR 91 HB2 -0.04 -0.06 0.17 -0.04 3.06 3.09 2qqqB1 TYR 91 HB3 0.00 0.00 0.01 -0.04 2.98 2.95 2qqqB1 TYR 91 HD2 -0.22 0.03 -0.16 -0.04 7.15 6.76 2qqqB1 TYR 91 HE2 -0.41 0.06 -0.17 -0.04 6.85 6.29 2qqqB1 PHE 92 H 0.13 0.64 0.38 -0.55 8.34 8.94 2qqqB1 PHE 92 HA 0.17 0.21 1.27 -0.75 4.62 5.51 2qqqB1 PHE 92 HB2 -0.38 -0.06 -0.04 -0.04 3.15 2.63 2qqqB1 PHE 92 HB3 -0.31 0.06 0.01 -0.04 3.06 2.78 2qqqB1 PHE 92 HD2 -0.19 0.01 -0.14 -0.04 7.28 6.92 2qqqB1 PHE 92 HE2 -0.11 0.01 -0.13 -0.04 7.38 7.10 2qqqB1 PHE 92 HZ -0.10 0.02 -0.09 -0.04 7.32 7.10 2qqqB1 CYS 93 H -0.04 0.76 0.44 -0.55 8.50 9.11 2qqqB1 CYS 93 HA -0.38 0.23 1.07 -0.75 4.58 4.74 2qqqB1 CYS 93 HB2 -2.65 0.01 -0.00 -0.04 2.97 0.28 2qqqB1 CYS 93 HB3 -0.54 -0.07 0.22 -0.04 2.97 2.53 2qqqB1 GLY 94 H 0.05 0.72 0.46 -0.55 8.43 9.11 2qqqB1 GLY 94 HA2 -0.12 0.14 1.14 -0.51 4.01 4.67 2qqqB1 GLY 94 HA3 -0.36 -0.03 0.13 -0.51 4.01 3.24 2qqqB1 GLU 95 H -0.19 0.64 0.36 -0.55 8.60 8.87 2qqqB1 GLU 95 HA -0.09 0.37 0.94 -0.75 4.29 4.75 2qqqB1 GLU 95 HB2 -0.13 -0.03 -0.02 -0.04 2.09 1.87 2qqqB1 GLU 95 HB3 -0.11 -0.00 0.15 -0.04 1.99 1.98 2qqqB1 GLU 95 HG2 -0.09 0.15 -0.30 -0.04 2.34 2.06 2qqqB1 GLU 95 HG3 -0.11 0.06 -0.18 -0.04 2.34 2.07 2qqqB1 VAL 96 H -0.05 0.49 0.25 -0.55 8.24 8.38 2qqqB1 VAL 96 HA -0.11 0.18 0.72 -0.75 4.13 4.16 2qqqB1 VAL 96 HB -0.02 0.04 0.18 -0.04 2.12 2.28 2qqqB1 VAL 96 HG13 -0.04 -0.03 -0.30 -0.04 0.97 0.57 2qqqB1 VAL 96 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.78 2qqqB1 GLU 97 H -0.08 0.78 0.29 -0.55 8.60 9.04 2qqqB1 GLU 97 HA -0.05 0.08 0.77 -0.75 4.29 4.33 2qqqB1 GLU 97 HB2 -0.06 0.06 0.19 -0.04 2.09 2.23 2qqqB1 GLU 97 HB3 -0.05 -0.01 0.06 -0.04 1.99 1.95 2qqqB1 GLU 97 HG2 -0.06 -0.04 -0.01 -0.04 2.34 2.20 2qqqB1 GLU 97 HG3 -0.08 0.01 -0.37 -0.04 2.34 1.86 2qqqB1 GLY 98 H -0.03 0.16 -0.01 -0.55 8.43 8.00 2qqqB1 GLY 98 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 2qqqB1 GLY 98 HA3 -0.03 0.08 0.34 -0.51 4.01 3.89 2qqqB1 ILE 99 H -0.03 0.05 -0.10 -0.55 8.25 7.63 2qqqB1 ILE 99 HA -0.03 -0.02 0.21 -0.75 4.18 3.59 2qqqB1 ILE 99 HB -0.02 -0.01 0.13 -0.04 1.89 1.96 2qqqB1 ILE 99 HG12 -0.02 0.10 -0.23 -0.04 1.49 1.30 2qqqB1 ILE 99 HG13 -0.02 0.07 -0.05 -0.04 1.21 1.17 2qqqB1 ILE 99 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.80 2qqqB1 ILE 99 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 2qqqB1 ILE 100 H -0.05 0.53 -0.70 -0.55 8.25 7.48 2qqqB1 ILE 100 HA -0.06 0.13 0.91 -0.75 4.18 4.40 2qqqB1 ILE 100 HB -0.06 0.11 0.12 -0.04 1.89 2.02 2qqqB1 ILE 100 HG12 -0.04 0.12 0.00 -0.04 1.49 1.53 2qqqB1 ILE 100 HG13 -0.04 -0.03 0.02 -0.04 1.21 1.11 2qqqB1 ILE 100 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.62 2qqqB1 ILE 100 HD13 -0.03 0.02 -0.06 -0.04 0.88 0.76 2qqqB1 ILE 101 H -0.14 0.18 0.05 -0.55 8.25 7.78 2qqqB1 ILE 101 HA -0.24 0.13 0.63 -0.75 4.18 3.95 2qqqB1 ILE 101 HB -0.24 -0.01 -0.11 -0.04 1.89 1.49 2qqqB1 ILE 101 HG12 -0.35 -0.01 -0.42 -0.04 1.49 0.67 2qqqB1 ILE 101 HG13 -0.67 -0.00 -0.22 -0.04 1.21 0.28 2qqqB1 ILE 101 HG23 -0.39 0.00 -0.05 -0.04 0.93 0.45 2qqqB1 ILE 101 HD13 -1.71 0.00 -0.54 -0.04 0.88 -1.41 2qqqB1 LYS 102 H -0.25 0.65 0.21 -0.55 8.42 8.47 2qqqB1 LYS 102 HA -0.17 0.17 0.90 -0.75 4.32 4.46 2qqqB1 LYS 102 HB2 -0.12 0.02 0.20 -0.04 1.87 1.93 2qqqB1 LYS 102 HB3 -0.09 0.04 -0.09 -0.04 1.79 1.61 2qqqB1 LYS 102 HG2 -0.09 0.00 -0.14 -0.04 1.46 1.18 2qqqB1 LYS 102 HG3 -0.07 -0.02 -0.00 -0.04 1.46 1.33 2qqqB1 LYS 102 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 2qqqB1 LYS 102 HD3 -0.05 0.01 0.06 -0.04 1.68 1.66 2qqqB1 LYS 102 HE2 -0.03 0.00 0.00 -0.04 2.99 2.92 2qqqB1 LYS 102 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.89 2qqqB1 PHE 103 H 0.00 0.21 0.05 -0.55 8.34 8.05 2qqqB1 PHE 103 HA -0.07 0.13 0.69 -0.75 4.62 4.62 2qqqB1 PHE 103 HB2 -0.13 0.01 0.07 -0.04 3.15 3.06 2qqqB1 PHE 103 HB3 -0.06 0.04 -0.06 -0.04 3.06 2.94 2qqqB1 PHE 103 HD2 -0.08 0.02 -0.34 -0.04 7.28 6.85 2qqqB1 PHE 103 HE2 -0.14 0.03 -0.16 -0.04 7.38 7.06 2qqqB1 PHE 103 HZ -0.57 -0.01 -0.16 -0.04 7.32 6.55 2qqqB1 THR 104 H 0.04 0.65 0.51 -0.55 8.28 8.93 2qqqB1 THR 104 HA 0.02 0.20 0.76 -0.75 4.39 4.61 2qqqB1 THR 104 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 2qqqB1 THR 104 HG23 -0.04 0.02 -0.08 -0.04 1.22 1.07 2qqqB1 SER 105 H 0.04 0.35 0.33 -0.55 8.46 8.63 2qqqB1 SER 105 HA 0.05 0.16 0.43 -0.75 4.49 4.38 2qqqB1 SER 105 HB2 0.35 0.01 0.17 -0.04 3.95 4.45 2qqqB1 SER 105 HB3 0.17 0.08 0.03 -0.04 3.93 4.18 2qqqB1 GLY 106 H -0.02 0.32 0.28 -0.55 8.43 8.47 2qqqB1 GLY 106 HA2 0.42 0.14 0.63 -0.51 4.01 4.69 2qqqB1 GLY 106 HA3 0.33 0.04 0.52 -0.51 4.01 4.39 2qqqB1 THR 107 H 0.31 0.63 0.43 -0.55 8.28 9.11 2qqqB1 THR 107 HA 0.18 0.26 0.98 -0.75 4.39 5.05 2qqqB1 THR 107 HB 0.13 -0.05 0.11 -0.04 4.32 4.47 2qqqB1 THR 107 HG23 0.06 0.04 -0.12 -0.04 1.22 1.15 2qqqB1 ARG 108 H 0.11 0.49 0.20 -0.55 8.46 8.71 2qqqB1 ARG 108 HA 0.11 0.27 1.11 -0.75 4.34 5.07 2qqqB1 ARG 108 HB2 0.13 -0.03 0.03 -0.04 1.90 1.99 2qqqB1 ARG 108 HB3 0.10 -0.06 0.14 -0.04 1.80 1.95 2qqqB1 ARG 108 HG2 0.17 -0.04 -0.26 -0.04 1.67 1.49 2qqqB1 ARG 108 HG3 0.26 0.09 -0.06 -0.04 1.67 1.92 2qqqB1 ARG 108 HD2 0.16 -0.00 -0.05 -0.04 3.22 3.29 2qqqB1 ARG 108 HD3 0.10 -0.02 -0.04 -0.04 3.22 3.21 2qqqB1 LEU 109 H 0.13 0.81 0.35 -0.55 8.37 9.11 2qqqB1 LEU 109 HA -0.01 0.30 0.97 -0.75 4.35 4.86 2qqqB1 LEU 109 HB2 0.16 0.05 0.14 -0.04 1.64 1.95 2qqqB1 LEU 109 HB3 -0.02 -0.05 -0.15 -0.04 1.64 1.39 2qqqB1 LEU 109 HG -0.09 -0.01 -0.17 -0.04 1.64 1.32 2qqqB1 LEU 109 HD13 -0.09 0.03 -0.21 -0.04 0.93 0.61 2qqqB1 LEU 109 HD23 -0.12 0.00 -0.16 -0.04 0.89 0.57 2qqqB1 GLN 110 H -0.06 0.81 0.40 -0.55 8.47 9.08 2qqqB1 GLN 110 HA 0.24 0.09 1.01 -0.75 4.36 4.95 2qqqB1 GLN 110 HB2 0.06 -0.04 0.03 -0.04 2.15 2.16 2qqqB1 GLN 110 HB3 0.12 0.03 -0.11 -0.04 2.02 2.01 2qqqB1 GLN 110 HG2 0.01 0.13 -0.09 -0.04 2.40 2.40 2qqqB1 GLN 110 HG3 -0.02 -0.05 0.01 -0.04 2.39 2.29 2qqqB1 GLN 110 HE21 0.01 0.01 -0.07 -0.04 6.97 6.88 2qqqB1 GLN 110 HE22 0.00 -0.02 -0.16 -0.04 7.69 7.47 2qqqB1 PHE 111 H 0.40 0.15 0.08 -0.55 8.34 8.41 2qqqB1 PHE 111 HA 0.03 0.39 0.81 -0.75 4.62 5.10 2qqqB1 PHE 111 HB2 0.06 0.02 0.12 -0.04 3.15 3.30 2qqqB1 PHE 111 HB3 0.03 -0.02 0.08 -0.04 3.06 3.11 2qqqB1 PHE 111 HD2 0.05 -0.03 -0.12 -0.04 7.28 7.14 2qqqB1 PHE 111 HE2 0.01 -0.01 -0.56 -0.04 7.38 6.79 2qqqB1 PHE 111 HZ -0.03 -0.07 -0.32 -0.04 7.32 6.87