============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 4 0.840 50.923 -16.268 0.037 -99.200 -91.000 TYR 9 0.840 38.328 -26.191 -3.563 -99.200 -91.000 PHE 32 1.000 44.818 -7.713 3.699 -99.200 -91.000 TYR 36 0.840 47.129 -13.388 1.927 -99.200 -91.000 TYR 90 0.840 54.025 -16.899 -2.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qkeE1 ARG 5 HA -0.06 -0.16 0.21 -0.75 4.34 3.57 2qkeE1 LYS 6 H -0.12 -0.06 0.08 -0.55 8.42 7.77 2qkeE1 LYS 6 HA -0.19 -0.18 0.35 -0.75 4.32 3.55 2qkeE1 THR 7 H -0.38 0.30 0.15 -0.55 8.28 7.81 2qkeE1 THR 7 HA -0.12 0.18 0.50 -0.75 4.39 4.19 2qkeE1 THR 7 HB -0.05 -0.25 -0.14 -0.04 4.32 3.84 2qkeE1 THR 7 HG23 0.04 0.03 -0.39 -0.04 1.22 0.86 2qkeE1 TYR 8 H 0.00 0.63 0.33 -0.55 8.29 8.70 2qkeE1 TYR 8 HA 0.10 0.20 0.69 -0.75 4.56 4.79 2qkeE1 TYR 8 HB2 -0.53 0.08 0.26 -0.04 3.06 2.83 2qkeE1 TYR 8 HB3 -0.14 -0.04 0.04 -0.04 2.98 2.80 2qkeE1 TYR 8 HD2 -0.31 0.09 -0.06 -0.04 7.15 6.83 2qkeE1 TYR 8 HE2 -0.25 -0.01 -0.05 -0.04 6.85 6.50 2qkeE1 VAL 9 H 0.11 0.32 0.31 -0.55 8.24 8.43 2qkeE1 VAL 9 HA 0.08 -0.06 0.34 -0.75 4.13 3.74 2qkeE1 VAL 9 HB 0.06 -0.12 0.14 -0.04 2.12 2.16 2qkeE1 VAL 9 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 2qkeE1 VAL 9 HG23 0.01 0.03 0.00 -0.04 0.95 0.96 2qkeE1 LEU 10 H 0.09 0.28 -0.20 -0.55 8.37 8.00 2qkeE1 LEU 10 HA 0.08 0.19 0.77 -0.75 4.35 4.63 2qkeE1 LEU 10 HB2 0.15 0.08 0.02 -0.04 1.64 1.85 2qkeE1 LEU 10 HB3 0.06 0.05 0.22 -0.04 1.64 1.93 2qkeE1 LEU 10 HG 0.01 -0.04 -0.19 -0.04 1.64 1.38 2qkeE1 LEU 10 HD13 0.02 0.01 -0.10 -0.04 0.93 0.82 2qkeE1 LEU 10 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.75 2qkeE1 LYS 11 H 0.05 0.43 0.13 -0.55 8.42 8.48 2qkeE1 LYS 11 HA -0.08 0.17 0.64 -0.75 4.32 4.29 2qkeE1 LYS 11 HB2 0.08 -0.10 0.17 -0.04 1.87 1.97 2qkeE1 LYS 11 HB3 -0.18 0.04 0.04 -0.04 1.79 1.65 2qkeE1 LYS 11 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.29 2qkeE1 LYS 11 HG3 0.06 0.07 -0.03 -0.04 1.46 1.52 2qkeE1 LYS 11 HD2 0.07 -0.02 -0.04 -0.04 1.69 1.66 2qkeE1 LYS 11 HD3 0.15 -0.00 -0.01 -0.04 1.68 1.77 2qkeE1 LYS 11 HE2 -0.03 0.05 -0.05 -0.04 2.99 2.92 2qkeE1 LYS 11 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.88 2qkeE1 LEU 12 H -0.19 0.47 0.36 -0.55 8.37 8.47 2qkeE1 LEU 12 HA -0.05 0.16 1.08 -0.75 4.35 4.79 2qkeE1 LEU 12 HB2 -0.07 0.02 0.05 -0.04 1.64 1.60 2qkeE1 LEU 12 HB3 -0.07 -0.07 -0.03 -0.04 1.64 1.43 2qkeE1 LEU 12 HG -0.01 0.01 -0.06 -0.04 1.64 1.54 2qkeE1 LEU 12 HD13 -0.01 0.05 -0.17 -0.04 0.93 0.76 2qkeE1 LEU 12 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 2qkeE1 TYR 13 H 0.10 0.63 0.37 -0.55 8.29 8.84 2qkeE1 TYR 13 HA 0.01 0.37 1.10 -0.75 4.56 5.28 2qkeE1 TYR 13 HB2 0.00 0.05 0.16 -0.04 3.06 3.23 2qkeE1 TYR 13 HB3 0.00 -0.03 0.05 -0.04 2.98 2.96 2qkeE1 TYR 13 HD2 0.01 0.00 -0.09 -0.04 7.15 7.02 2qkeE1 TYR 13 HE2 0.01 0.02 -0.07 -0.04 6.85 6.76 2qkeE1 VAL 14 H 0.02 0.53 0.31 -0.55 8.24 8.55 2qkeE1 VAL 14 HA 0.04 0.22 1.29 -0.75 4.13 4.92 2qkeE1 VAL 14 HB 0.01 0.19 -0.07 -0.04 2.12 2.21 2qkeE1 VAL 14 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.62 2qkeE1 VAL 14 HG23 -0.01 -0.04 -0.19 -0.04 0.95 0.68 2qkeE1 ALA 15 H 0.02 1.03 0.45 -0.55 8.40 9.35 2qkeE1 ALA 15 HA 0.03 -0.11 0.84 -0.75 4.34 4.34 2qkeE1 ALA 15 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 2qkeE1 GLY 16 H 0.02 -0.03 0.11 -0.55 8.43 7.97 2qkeE1 GLY 16 HA2 0.01 -0.01 0.33 -0.51 4.01 3.82 2qkeE1 GLY 16 HA3 0.01 0.11 0.31 -0.51 4.01 3.93 2qkeE1 ASN 17 H 0.00 0.20 0.16 -0.55 8.53 8.34 2qkeE1 ASN 17 HA 0.00 0.15 0.91 -0.75 4.76 5.07 2qkeE1 ASN 17 HB2 0.00 -0.01 0.02 -0.04 2.88 2.86 2qkeE1 ASN 17 HB3 0.00 0.02 -0.09 -0.04 2.79 2.67 2qkeE1 ASN 17 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 2qkeE1 ASN 17 HD22 0.00 0.01 -0.05 -0.04 7.74 7.65 2qkeE1 THR 18 H 0.00 0.06 0.16 -0.55 8.28 7.95 2qkeE1 THR 18 HA 0.00 0.28 0.86 -0.75 4.39 4.78 2qkeE1 THR 18 HB 0.00 0.03 0.17 -0.04 4.32 4.48 2qkeE1 THR 18 HG23 0.00 0.06 -0.10 -0.04 1.22 1.14 2qkeE1 PRO 19 HA 0.00 0.15 0.56 -0.51 4.44 4.64 2qkeE1 PRO 19 HB2 0.00 0.07 0.02 -0.04 2.28 2.33 2qkeE1 PRO 19 HB3 0.00 0.08 0.12 -0.04 2.02 2.18 2qkeE1 PRO 19 HG2 0.00 -0.14 0.17 -0.04 2.03 2.02 2qkeE1 PRO 19 HG3 0.00 0.13 0.10 -0.04 2.03 2.22 2qkeE1 PRO 19 HD2 0.00 0.15 0.24 -0.04 3.68 4.03 2qkeE1 PRO 19 HD3 0.00 0.21 0.19 -0.04 3.65 4.01 2qkeE1 ASN 20 H 0.00 0.22 0.01 -0.55 8.53 8.21 2qkeE1 ASN 20 HA -0.00 0.13 0.50 -0.75 4.76 4.64 2qkeE1 ASN 20 HB2 0.00 0.04 0.01 -0.04 2.88 2.90 2qkeE1 ASN 20 HB3 -0.00 0.02 0.14 -0.04 2.79 2.90 2qkeE1 ASN 20 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 2qkeE1 ASN 20 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 2qkeE1 SER 21 H 0.00 0.06 -1.25 -0.55 8.46 6.72 2qkeE1 SER 21 HA -0.00 0.18 0.49 -0.75 4.49 4.41 2qkeE1 SER 21 HB2 0.00 0.05 0.15 -0.04 3.95 4.10 2qkeE1 SER 21 HB3 0.00 0.69 0.28 -0.04 3.93 4.87 2qkeE1 VAL 22 H -0.00 0.36 0.07 -0.55 8.24 8.12 2qkeE1 VAL 22 HA -0.00 0.00 0.23 -0.75 4.13 3.61 2qkeE1 VAL 22 HB -0.00 0.08 -0.01 -0.04 2.12 2.15 2qkeE1 VAL 22 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 2qkeE1 VAL 22 HG23 -0.00 0.03 0.05 -0.04 0.95 0.99 2qkeE1 ARG 23 H -0.00 -0.00 -1.44 -0.55 8.46 6.46 2qkeE1 ARG 23 HA 0.00 0.05 0.28 -0.75 4.34 3.92 2qkeE1 ARG 23 HB2 -0.00 0.03 0.02 -0.04 1.90 1.91 2qkeE1 ARG 23 HB3 -0.00 0.14 0.06 -0.04 1.80 1.95 2qkeE1 ARG 23 HG2 0.00 -0.03 -0.16 -0.04 1.67 1.44 2qkeE1 ARG 23 HG3 0.00 0.00 -0.00 -0.04 1.67 1.63 2qkeE1 ARG 23 HD2 -0.00 0.04 0.04 -0.04 3.22 3.26 2qkeE1 ARG 23 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2qkeE1 ALA 24 H -0.00 0.42 0.05 -0.55 8.40 8.33 2qkeE1 ALA 24 HA -0.00 0.04 0.54 -0.75 4.34 4.16 2qkeE1 ALA 24 HB3 -0.00 0.03 0.12 -0.04 1.41 1.51 2qkeE1 LEU 25 H -0.00 0.35 -0.37 -0.55 8.37 7.80 2qkeE1 LEU 25 HA -0.01 0.07 0.48 -0.75 4.35 4.13 2qkeE1 LEU 25 HB2 -0.01 0.04 -0.03 -0.04 1.64 1.61 2qkeE1 LEU 25 HB3 -0.01 0.01 0.07 -0.04 1.64 1.67 2qkeE1 LEU 25 HG -0.01 0.06 -0.15 -0.04 1.64 1.49 2qkeE1 LEU 25 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 2qkeE1 LEU 25 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 2qkeE1 LYS 26 H 0.00 0.33 -0.52 -0.55 8.42 7.68 2qkeE1 LYS 26 HA 0.00 0.13 0.76 -0.75 4.32 4.46 2qkeE1 LYS 26 HB2 0.00 0.27 0.17 -0.04 1.87 2.27 2qkeE1 LYS 26 HB3 0.00 -0.06 0.05 -0.04 1.79 1.74 2qkeE1 LYS 26 HG2 0.00 0.14 -0.02 -0.04 1.46 1.53 2qkeE1 LYS 26 HG3 0.00 -0.06 -0.03 -0.04 1.46 1.33 2qkeE1 LYS 26 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2qkeE1 LYS 26 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 2qkeE1 LYS 26 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.86 2qkeE1 LYS 26 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2qkeE1 THR 27 H 0.00 0.11 -0.06 -0.55 8.28 7.78 2qkeE1 THR 27 HA 0.01 0.13 0.63 -0.75 4.39 4.41 2qkeE1 THR 27 HB 0.00 0.03 0.17 -0.04 4.32 4.48 2qkeE1 THR 27 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 2qkeE1 LEU 28 H 0.00 0.44 -0.05 -0.55 8.37 8.22 2qkeE1 LEU 28 HA 0.01 0.05 0.59 -0.75 4.35 4.25 2qkeE1 LEU 28 HB2 -0.01 0.13 0.10 -0.04 1.64 1.82 2qkeE1 LEU 28 HB3 -0.01 0.01 0.03 -0.04 1.64 1.63 2qkeE1 LEU 28 HG -0.02 0.03 -0.07 -0.04 1.64 1.54 2qkeE1 LEU 28 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 2qkeE1 LEU 28 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 2qkeE1 ASN 29 H 0.01 0.16 -0.46 -0.55 8.53 7.69 2qkeE1 ASN 29 HA 0.02 0.07 0.32 -0.75 4.76 4.42 2qkeE1 ASN 29 HB2 0.01 0.30 0.18 -0.04 2.88 3.32 2qkeE1 ASN 29 HB3 0.01 0.06 -0.04 -0.04 2.79 2.78 2qkeE1 ASN 29 HD21 0.02 -0.01 0.07 -0.04 7.03 7.06 2qkeE1 ASN 29 HD22 0.02 -0.00 0.24 -0.04 7.74 7.96 2qkeE1 ASN 30 H 0.03 -0.03 -1.20 -0.55 8.53 6.78 2qkeE1 ASN 30 HA 0.03 0.17 0.67 -0.75 4.76 4.88 2qkeE1 ASN 30 HB2 0.02 0.06 0.11 -0.04 2.88 3.03 2qkeE1 ASN 30 HB3 0.02 -0.03 -0.01 -0.04 2.79 2.73 2qkeE1 ASN 30 HD21 0.01 -0.09 -0.00 -0.04 7.03 6.91 2qkeE1 ASN 30 HD22 0.01 0.09 0.15 -0.04 7.74 7.95 2qkeE1 ILE 31 H 0.05 0.45 0.10 -0.55 8.25 8.31 2qkeE1 ILE 31 HA 0.08 -0.04 0.35 -0.75 4.18 3.82 2qkeE1 ILE 31 HB 0.09 0.03 0.10 -0.04 1.89 2.07 2qkeE1 ILE 31 HG12 0.04 0.36 0.26 -0.04 1.49 2.11 2qkeE1 ILE 31 HG13 0.05 -0.06 0.05 -0.04 1.21 1.20 2qkeE1 ILE 31 HG23 0.31 -0.02 -0.05 -0.04 0.93 1.14 2qkeE1 ILE 31 HD13 0.04 -0.02 0.07 -0.04 0.88 0.93 2qkeE1 LEU 32 H 0.11 0.27 -0.70 -0.55 8.37 7.50 2qkeE1 LEU 32 HA 0.41 -0.01 0.48 -0.75 4.35 4.48 2qkeE1 LEU 32 HB2 0.09 -0.05 0.05 -0.04 1.64 1.69 2qkeE1 LEU 32 HB3 0.14 0.31 0.05 -0.04 1.64 2.10 2qkeE1 LEU 32 HG 0.02 0.16 0.05 -0.04 1.64 1.83 2qkeE1 LEU 32 HD13 0.03 0.03 -0.07 -0.04 0.93 0.88 2qkeE1 LEU 32 HD23 -0.16 -0.05 -0.01 -0.04 0.89 0.63 2qkeE1 GLU 33 H 0.09 0.24 -0.05 -0.55 8.60 8.33 2qkeE1 GLU 33 HA 0.10 -0.05 0.23 -0.75 4.29 3.81 2qkeE1 GLU 33 HB2 0.06 0.01 0.14 -0.04 2.09 2.25 2qkeE1 GLU 33 HB3 0.05 0.08 0.07 -0.04 1.99 2.15 2qkeE1 GLU 33 HG2 0.03 0.01 0.08 -0.04 2.34 2.42 2qkeE1 GLU 33 HG3 0.04 -0.09 0.13 -0.04 2.34 2.39 2qkeE1 LYS 34 H 0.09 0.23 -1.16 -0.55 8.42 7.02 2qkeE1 LYS 34 HA 0.00 0.11 0.62 -0.75 4.32 4.29 2qkeE1 GLU 35 H -0.13 0.15 0.15 -0.55 8.60 8.22 2qkeE1 GLU 35 HA -0.27 0.01 0.41 -0.75 4.29 3.69 2qkeE1 GLU 35 HB2 -0.99 0.12 0.20 -0.04 2.09 1.38 2qkeE1 GLU 35 HB3 -1.16 -0.02 0.07 -0.04 1.99 0.84 2qkeE1 GLU 35 HG2 -0.25 -0.00 0.10 -0.04 2.34 2.15 2qkeE1 GLU 35 HG3 -0.19 -0.05 0.13 -0.04 2.34 2.19 2qkeE1 PHE 36 H 0.04 0.42 -0.27 -0.55 8.34 7.97 2qkeE1 PHE 36 HA 0.09 0.18 0.95 -0.75 4.62 5.08 2qkeE1 PHE 36 HB2 0.15 -0.01 0.25 -0.04 3.15 3.50 2qkeE1 PHE 36 HB3 0.24 -0.07 0.18 -0.04 3.06 3.36 2qkeE1 PHE 36 HD2 0.06 0.13 0.07 -0.04 7.28 7.51 2qkeE1 PHE 36 HE2 -0.02 -0.04 -0.02 -0.04 7.38 7.26 2qkeE1 PHE 36 HZ -0.04 -0.07 0.01 -0.04 7.32 7.18 2qkeE1 LYS 37 H 0.05 0.37 -0.31 -0.55 8.42 7.98 2qkeE1 LYS 37 HA 0.09 -0.04 0.37 -0.75 4.32 3.98 2qkeE1 LYS 37 HB2 0.03 0.32 0.18 -0.04 1.87 2.35 2qkeE1 LYS 37 HB3 0.03 -0.08 0.11 -0.04 1.79 1.81 2qkeE1 LYS 37 HG2 0.02 -0.06 0.03 -0.04 1.46 1.41 2qkeE1 LYS 37 HG3 0.03 -0.04 -0.22 -0.04 1.46 1.20 2qkeE1 LYS 37 HD2 0.05 -0.13 0.21 -0.04 1.69 1.78 2qkeE1 LYS 37 HD3 0.03 0.09 0.14 -0.04 1.68 1.90 2qkeE1 LYS 37 HE2 0.02 -0.03 0.01 -0.04 2.99 2.96 2qkeE1 LYS 37 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 2qkeE1 GLY 38 H 0.08 0.10 0.10 -0.55 8.43 8.16 2qkeE1 GLY 38 HA2 0.04 -0.05 0.31 -0.51 4.01 3.81 2qkeE1 GLY 38 HA3 0.04 0.08 0.33 -0.51 4.01 3.95 2qkeE1 VAL 39 H 0.15 0.38 -1.26 -0.55 8.24 6.96 2qkeE1 VAL 39 HA 0.08 0.06 0.48 -0.75 4.13 3.99 2qkeE1 VAL 39 HB 0.38 0.05 0.16 -0.04 2.12 2.67 2qkeE1 VAL 39 HG13 0.19 -0.03 -0.06 -0.04 0.97 1.04 2qkeE1 VAL 39 HG23 0.17 0.08 -0.04 -0.04 0.95 1.12 2qkeE1 TYR 40 H 0.37 0.31 0.06 -0.55 8.29 8.48 2qkeE1 TYR 40 HA 0.17 0.14 1.00 -0.75 4.56 5.12 2qkeE1 TYR 40 HB2 -0.04 -0.06 0.22 -0.04 3.06 3.14 2qkeE1 TYR 40 HB3 -0.02 0.09 0.09 -0.04 2.98 3.10 2qkeE1 TYR 40 HD2 -0.05 0.01 0.01 -0.04 7.15 7.09 2qkeE1 TYR 40 HE2 -0.22 0.00 -0.01 -0.04 6.85 6.58 2qkeE1 ALA 41 H 0.12 0.24 -0.18 -0.55 8.40 8.04 2qkeE1 ALA 41 HA 0.08 0.08 0.37 -0.75 4.34 4.12 2qkeE1 ALA 41 HB3 0.05 -0.04 -0.08 -0.04 1.41 1.30 2qkeE1 LEU 42 H 0.04 0.18 0.05 -0.55 8.37 8.09 2qkeE1 LEU 42 HA 0.03 0.07 0.42 -0.75 4.35 4.11 2qkeE1 LEU 42 HB2 0.04 0.27 -0.11 -0.04 1.64 1.79 2qkeE1 LEU 42 HB3 0.03 -0.04 -0.07 -0.04 1.64 1.51 2qkeE1 LEU 42 HG -0.01 -0.07 -0.32 -0.04 1.64 1.20 2qkeE1 LEU 42 HD13 -0.01 0.09 0.03 -0.04 0.93 1.01 2qkeE1 LEU 42 HD23 0.00 -0.01 -0.17 -0.04 0.89 0.67 2qkeE1 LYS 43 H -0.02 0.39 -0.02 -0.55 8.42 8.21 2qkeE1 LYS 43 HA -0.02 0.15 0.81 -0.75 4.32 4.50 2qkeE1 LYS 43 HB2 -0.01 -0.05 -0.22 -0.04 1.87 1.55 2qkeE1 LYS 43 HB3 -0.05 -0.04 0.03 -0.04 1.79 1.69 2qkeE1 LYS 43 HG2 -0.03 0.02 -0.10 -0.04 1.46 1.31 2qkeE1 LYS 43 HG3 -0.02 0.04 0.09 -0.04 1.46 1.53 2qkeE1 LYS 43 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.60 2qkeE1 LYS 43 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.54 2qkeE1 LYS 43 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2qkeE1 LYS 43 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 2qkeE1 VAL 44 H -0.05 0.18 0.13 -0.55 8.24 7.95 2qkeE1 VAL 44 HA -0.13 0.13 0.92 -0.75 4.13 4.30 2qkeE1 VAL 44 HB -0.04 -0.00 0.11 -0.04 2.12 2.15 2qkeE1 VAL 44 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 2qkeE1 VAL 44 HG23 -0.04 -0.00 -0.04 -0.04 0.95 0.83 2qkeE1 ILE 45 H -0.23 0.90 0.40 -0.55 8.25 8.78 2qkeE1 ILE 45 HA -0.06 0.13 0.93 -0.75 4.18 4.43 2qkeE1 ILE 45 HB -0.50 0.01 0.10 -0.04 1.89 1.46 2qkeE1 ILE 45 HG12 -0.05 0.06 -0.07 -0.04 1.49 1.39 2qkeE1 ILE 45 HG13 -0.15 -0.05 -0.57 -0.04 1.21 0.39 2qkeE1 ILE 45 HG23 0.10 -0.01 -0.21 -0.04 0.93 0.76 2qkeE1 ILE 45 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.72 2qkeE1 ASP 46 H -0.01 0.21 0.08 -0.55 8.40 8.14 2qkeE1 ASP 46 HA 0.02 0.36 0.85 -0.75 4.63 5.11 2qkeE1 ASP 46 HB2 -0.00 0.04 0.01 -0.04 2.71 2.72 2qkeE1 ASP 46 HB3 0.01 -0.00 0.17 -0.04 2.70 2.83 2qkeE1 VAL 47 H 0.08 0.49 0.26 -0.55 8.24 8.52 2qkeE1 VAL 47 HA 0.08 0.22 0.16 -0.75 4.13 3.84 2qkeE1 VAL 47 HB 0.05 -0.07 0.06 -0.04 2.12 2.12 2qkeE1 VAL 47 HG13 0.03 0.04 -0.10 -0.04 0.97 0.91 2qkeE1 VAL 47 HG23 0.14 0.04 0.00 -0.04 0.95 1.10 2qkeE1 LEU 48 H 0.03 0.06 -0.06 -0.55 8.37 7.85 2qkeE1 LEU 48 HA 0.02 0.08 0.29 -0.75 4.35 3.98 2qkeE1 LEU 48 HB2 0.02 -0.12 0.05 -0.04 1.64 1.54 2qkeE1 LEU 48 HB3 0.01 0.07 0.03 -0.04 1.64 1.71 2qkeE1 LEU 48 HG 0.01 0.07 0.04 -0.04 1.64 1.73 2qkeE1 LEU 48 HD13 0.02 -0.01 0.10 -0.04 0.93 1.00 2qkeE1 LEU 48 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 2qkeE1 LYS 49 H 0.02 0.23 -0.71 -0.55 8.42 7.41 2qkeE1 LYS 49 HA 0.01 0.04 0.54 -0.75 4.32 4.15 2qkeE1 LYS 49 HB2 0.02 0.17 0.16 -0.04 1.87 2.17 2qkeE1 LYS 49 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 2qkeE1 LYS 49 HG2 0.01 -0.12 0.02 -0.04 1.46 1.33 2qkeE1 LYS 49 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 2qkeE1 LYS 49 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 2qkeE1 LYS 49 HD3 0.01 0.02 -0.18 -0.04 1.68 1.49 2qkeE1 LYS 49 HE2 0.01 -0.11 -0.04 -0.04 2.99 2.80 2qkeE1 LYS 49 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 2qkeE1 ASN 50 H 0.03 0.25 -0.08 -0.55 8.53 8.19 2qkeE1 ASN 50 HA 0.02 0.11 0.69 -0.75 4.76 4.82 2qkeE1 ASN 50 HB2 0.02 -0.06 -0.19 -0.04 2.88 2.60 2qkeE1 ASN 50 HB3 0.03 -0.02 0.10 -0.04 2.79 2.87 2qkeE1 ASN 50 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 2qkeE1 ASN 50 HD22 0.01 0.00 -0.03 -0.04 7.74 7.69 2qkeE1 PRO 51 HA 0.03 -0.03 0.38 -0.51 4.44 4.30 2qkeE1 PRO 51 HB2 0.01 -0.09 0.08 -0.04 2.28 2.24 2qkeE1 PRO 51 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.95 2qkeE1 PRO 51 HG2 0.01 0.00 0.00 -0.04 2.03 2.01 2qkeE1 PRO 51 HG3 0.02 0.03 -0.09 -0.04 2.03 1.95 2qkeE1 PRO 51 HD2 0.01 0.02 0.11 -0.04 3.68 3.78 2qkeE1 PRO 51 HD3 0.02 0.27 -0.29 -0.04 3.65 3.61 2qkeE1 GLN 52 H 0.01 0.08 -0.06 -0.55 8.47 7.95 2qkeE1 GLN 52 HA 0.00 -0.05 0.35 -0.75 4.36 3.91 2qkeE1 GLN 52 HB2 0.01 0.04 -0.09 -0.04 2.15 2.07 2qkeE1 GLN 52 HB3 0.00 -0.01 0.05 -0.04 2.02 2.03 2qkeE1 GLN 52 HG2 0.01 0.01 -0.04 -0.04 2.40 2.34 2qkeE1 GLN 52 HG3 0.01 0.01 -0.00 -0.04 2.39 2.36 2qkeE1 GLN 52 HE21 0.01 0.02 0.02 -0.04 6.97 6.97 2qkeE1 GLN 52 HE22 0.00 0.04 0.03 -0.04 7.69 7.72 2qkeE1 LEU 53 H -0.01 0.05 0.19 -0.55 8.37 8.05 2qkeE1 LEU 53 HA 0.02 0.06 0.50 -0.75 4.35 4.17 2qkeE1 LEU 53 HB2 -0.04 -0.03 0.11 -0.04 1.64 1.63 2qkeE1 LEU 53 HB3 -0.04 0.11 -0.13 -0.04 1.64 1.55 2qkeE1 LEU 53 HG -0.11 -0.08 -0.22 -0.04 1.64 1.19 2qkeE1 LEU 53 HD13 -0.13 0.03 -0.08 -0.04 0.93 0.71 2qkeE1 LEU 53 HD23 -0.17 0.00 -0.16 -0.04 0.89 0.52 2qkeE1 ALA 54 H 0.03 0.08 0.14 -0.55 8.40 8.11 2qkeE1 ALA 54 HA 0.01 0.17 0.66 -0.75 4.34 4.43 2qkeE1 ALA 54 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2qkeE1 GLU 55 H 0.01 0.15 0.13 -0.55 8.60 8.35 2qkeE1 GLU 55 HA 0.00 0.09 0.31 -0.75 4.29 3.94 2qkeE1 GLU 55 HB2 0.01 -0.07 0.10 -0.04 2.09 2.09 2qkeE1 GLU 55 HB3 0.00 0.05 -0.03 -0.04 1.99 1.97 2qkeE1 GLU 55 HG2 0.00 0.04 0.07 -0.04 2.34 2.40 2qkeE1 GLU 55 HG3 0.00 -0.01 0.12 -0.04 2.34 2.41 2qkeE1 GLU 56 H 0.01 -0.03 -0.39 -0.55 8.60 7.64 2qkeE1 GLU 56 HA 0.01 0.21 0.78 -0.75 4.29 4.54 2qkeE1 GLU 56 HB2 0.02 0.00 0.11 -0.04 2.09 2.18 2qkeE1 GLU 56 HB3 0.01 -0.02 0.00 -0.04 1.99 1.95 2qkeE1 GLU 56 HG2 0.03 0.04 -0.21 -0.04 2.34 2.15 2qkeE1 GLU 56 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.26 2qkeE1 ASP 57 H 0.01 1.07 -0.02 -0.55 8.40 8.92 2qkeE1 ASP 57 HA 0.04 0.08 0.73 -0.75 4.63 4.72 2qkeE1 ASP 57 HB2 0.02 -0.01 0.20 -0.04 2.71 2.88 2qkeE1 ASP 57 HB3 0.00 0.03 -0.03 -0.04 2.70 2.65 2qkeE1 LYS 58 H -0.01 0.26 0.20 -0.55 8.42 8.31 2qkeE1 LYS 58 HA -0.10 0.13 0.52 -0.75 4.32 4.12 2qkeE1 LYS 58 HB2 -0.04 -0.01 0.03 -0.04 1.87 1.81 2qkeE1 LYS 58 HB3 -0.02 0.13 -0.25 -0.04 1.79 1.60 2qkeE1 LYS 58 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.34 2qkeE1 LYS 58 HG3 -0.01 -0.04 -0.37 -0.04 1.46 1.01 2qkeE1 LYS 58 HD2 -0.00 0.00 -0.11 -0.04 1.69 1.54 2qkeE1 LYS 58 HD3 0.00 0.05 -0.11 -0.04 1.68 1.59 2qkeE1 LYS 58 HE2 0.02 -0.04 -0.08 -0.04 2.99 2.85 2qkeE1 LYS 58 HE3 0.02 0.02 -0.05 -0.04 2.99 2.93 2qkeE1 ILE 59 H -0.13 0.27 0.10 -0.55 8.25 7.94 2qkeE1 ILE 59 HA -0.14 0.16 0.74 -0.75 4.18 4.19 2qkeE1 ILE 59 HB -0.18 0.01 -0.01 -0.04 1.89 1.67 2qkeE1 ILE 59 HG12 -1.54 0.07 -0.25 -0.04 1.49 -0.27 2qkeE1 ILE 59 HG13 -0.58 -0.07 -0.40 -0.04 1.21 0.12 2qkeE1 ILE 59 HG23 -0.04 0.00 -0.34 -0.04 0.93 0.52 2qkeE1 ILE 59 HD13 -0.33 0.01 -0.12 -0.04 0.88 0.40 2qkeE1 LEU 60 H 0.02 0.42 0.12 -0.55 8.37 8.38 2qkeE1 LEU 60 HA -0.01 0.19 1.03 -0.75 4.35 4.80 2qkeE1 LEU 60 HB2 0.02 0.08 0.07 -0.04 1.64 1.77 2qkeE1 LEU 60 HB3 0.00 -0.02 0.08 -0.04 1.64 1.65 2qkeE1 LEU 60 HG 0.01 -0.02 -0.19 -0.04 1.64 1.40 2qkeE1 LEU 60 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 2qkeE1 LEU 60 HD23 -0.01 0.07 -0.29 -0.04 0.89 0.62 2qkeE1 ALA 61 H -0.00 0.16 0.18 -0.55 8.40 8.19 2qkeE1 ALA 61 HA 0.01 0.11 0.47 -0.75 4.34 4.17 2qkeE1 ALA 61 HB3 -0.00 0.02 0.16 -0.04 1.41 1.55 2qkeE1 THR 62 H 0.01 0.23 0.28 -0.55 8.28 8.25 2qkeE1 THR 62 HA 0.01 -0.02 0.37 -0.75 4.39 4.00 2qkeE1 THR 62 HB 0.00 0.06 -0.04 -0.04 4.32 4.30 2qkeE1 THR 62 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 2qkeE1 PRO 63 HA -0.01 0.07 0.39 -0.51 4.44 4.38 2qkeE1 PRO 63 HB2 -0.00 0.02 -0.05 -0.04 2.28 2.21 2qkeE1 PRO 63 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 2qkeE1 PRO 63 HG2 -0.00 0.05 0.01 -0.04 2.03 2.04 2qkeE1 PRO 63 HG3 -0.00 0.05 -0.01 -0.04 2.03 2.03 2qkeE1 PRO 63 HD2 -0.00 0.00 -0.25 -0.04 3.68 3.39 2qkeE1 PRO 63 HD3 0.00 0.08 0.02 -0.04 3.65 3.71 2qkeE1 THR 64 H -0.00 0.46 -0.23 -0.55 8.28 7.95 2qkeE1 THR 64 HA -0.01 0.07 0.37 -0.75 4.39 4.07 2qkeE1 THR 64 HB 0.00 -0.06 0.10 -0.04 4.32 4.33 2qkeE1 THR 64 HG23 -0.00 -0.00 -0.11 -0.04 1.22 1.07 2qkeE1 LEU 65 H -0.00 0.16 -0.09 -0.55 8.37 7.90 2qkeE1 LEU 65 HA -0.01 0.12 0.36 -0.75 4.35 4.06 2qkeE1 LEU 65 HB2 0.00 -0.05 0.01 -0.04 1.64 1.56 2qkeE1 LEU 65 HB3 -0.01 0.04 -0.18 -0.04 1.64 1.45 2qkeE1 LEU 65 HG 0.01 0.04 -0.05 -0.04 1.64 1.59 2qkeE1 LEU 65 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2qkeE1 LEU 65 HD23 0.04 -0.00 -0.22 -0.04 0.89 0.67 2qkeE1 ALA 66 H -0.02 0.20 -0.06 -0.55 8.40 7.97 2qkeE1 ALA 66 HA -0.06 -0.02 0.23 -0.75 4.34 3.74 2qkeE1 ALA 66 HB3 -0.03 0.01 0.00 -0.04 1.41 1.36 2qkeE1 LYS 67 H -0.03 0.25 -0.77 -0.55 8.42 7.33 2qkeE1 LYS 67 HA -0.03 -0.03 0.34 -0.75 4.32 3.85 2qkeE1 LYS 67 HB2 -0.02 0.16 0.12 -0.04 1.87 2.08 2qkeE1 LYS 67 HB3 -0.02 0.13 0.03 -0.04 1.79 1.89 2qkeE1 LYS 67 HG2 -0.02 -0.03 0.12 -0.04 1.46 1.49 2qkeE1 LYS 67 HG3 -0.02 -0.06 0.12 -0.04 1.46 1.46 2qkeE1 LYS 67 HD2 -0.01 0.02 0.05 -0.04 1.69 1.70 2qkeE1 LYS 67 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 2qkeE1 LYS 67 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 2qkeE1 LYS 67 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.94 2qkeE1 VAL 68 H -0.05 0.82 -0.43 -0.55 8.24 8.03 2qkeE1 VAL 68 HA -0.04 0.14 0.90 -0.75 4.13 4.38 2qkeE1 VAL 68 HB -0.05 -0.08 0.16 -0.04 2.12 2.11 2qkeE1 VAL 68 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 2qkeE1 VAL 68 HG23 -0.06 0.08 -0.05 -0.04 0.95 0.88 2qkeE1 LEU 69 H -0.09 0.52 -0.09 -0.55 8.37 8.16 2qkeE1 LEU 69 HA -0.21 0.16 0.81 -0.75 4.35 4.36 2qkeE1 LEU 69 HB2 -0.15 0.13 0.03 -0.04 1.64 1.61 2qkeE1 LEU 69 HB3 -0.32 -0.06 0.03 -0.04 1.64 1.25 2qkeE1 LEU 69 HG -0.09 -0.01 -0.37 -0.04 1.64 1.12 2qkeE1 LEU 69 HD13 -0.11 -0.04 -0.12 -0.04 0.93 0.62 2qkeE1 LEU 69 HD23 -0.15 0.03 -0.11 -0.04 0.89 0.62 2qkeE1 PRO 70 HA -0.09 0.15 0.43 -0.51 4.44 4.42 2qkeE1 PRO 70 HB2 -0.36 -0.22 0.15 -0.04 2.28 1.81 2qkeE1 PRO 70 HB3 -0.08 0.07 0.12 -0.04 2.02 2.09 2qkeE1 PRO 70 HG2 -1.22 0.05 0.10 -0.04 2.03 0.91 2qkeE1 PRO 70 HG3 -0.33 0.10 0.09 -0.04 2.03 1.85 2qkeE1 PRO 70 HD2 -0.73 0.02 0.18 -0.04 3.68 3.11 2qkeE1 PRO 70 HD3 -0.68 0.21 0.20 -0.04 3.65 3.34 2qkeE1 PRO 71 HA -0.04 0.09 0.36 -0.51 4.44 4.34 2qkeE1 PRO 71 HB2 0.00 -0.00 0.05 -0.04 2.28 2.29 2qkeE1 PRO 71 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2qkeE1 PRO 71 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 2qkeE1 PRO 71 HG3 -0.01 0.09 0.12 -0.04 2.03 2.18 2qkeE1 PRO 71 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 2qkeE1 PRO 71 HD3 -0.03 0.19 0.21 -0.04 3.65 3.99 2qkeE1 PRO 72 HA -0.01 0.11 0.63 -0.51 4.44 4.66 2qkeE1 PRO 72 HB2 0.05 0.02 -0.01 -0.04 2.28 2.30 2qkeE1 PRO 72 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 2qkeE1 PRO 72 HG2 0.01 -0.07 0.05 -0.04 2.03 1.98 2qkeE1 PRO 72 HG3 0.19 0.09 0.02 -0.04 2.03 2.29 2qkeE1 PRO 72 HD2 -0.00 -0.06 -0.45 -0.04 3.68 3.12 2qkeE1 PRO 72 HD3 0.04 0.14 -0.02 -0.04 3.65 3.77 2qkeE1 VAL 73 H -0.12 0.31 0.02 -0.55 8.24 7.89 2qkeE1 VAL 73 HA -0.08 -0.02 0.38 -0.75 4.13 3.65 2qkeE1 VAL 73 HB -0.25 0.12 -0.02 -0.04 2.12 1.94 2qkeE1 VAL 73 HG13 -0.17 -0.01 -0.01 -0.04 0.97 0.74 2qkeE1 VAL 73 HG23 -0.40 0.01 0.07 -0.04 0.95 0.59 2qkeE1 ARG 74 H -0.09 0.46 -0.58 -0.55 8.46 7.70 2qkeE1 ARG 74 HA -0.06 -0.00 0.34 -0.75 4.34 3.86 2qkeE1 ARG 74 HB2 -0.05 0.20 -0.07 -0.04 1.90 1.94 2qkeE1 ARG 74 HB3 -0.04 -0.07 -0.06 -0.04 1.80 1.60 2qkeE1 ARG 74 HG2 -0.05 -0.07 -0.23 -0.04 1.67 1.28 2qkeE1 ARG 74 HG3 -0.09 -0.09 -0.17 -0.04 1.67 1.27 2qkeE1 ARG 74 HD2 -0.07 0.16 -0.07 -0.04 3.22 3.21 2qkeE1 ARG 74 HD3 -0.06 -0.10 -0.44 -0.04 3.22 2.57 2qkeE1 ARG 75 H -0.04 0.62 -0.48 -0.55 8.46 8.02 2qkeE1 ARG 75 HA -0.02 0.05 0.50 -0.75 4.34 4.12 2qkeE1 ARG 75 HB2 -0.01 0.10 0.24 -0.04 1.90 2.19 2qkeE1 ARG 75 HB3 -0.01 -0.02 0.18 -0.04 1.80 1.90 2qkeE1 ARG 75 HG2 -0.01 -0.07 -0.05 -0.04 1.67 1.49 2qkeE1 ARG 75 HG3 -0.01 0.00 0.05 -0.04 1.67 1.67 2qkeE1 ARG 75 HD2 -0.00 0.03 0.04 -0.04 3.22 3.25 2qkeE1 ARG 75 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 2qkeE1 ILE 76 H -0.02 0.33 0.02 -0.55 8.25 8.02 2qkeE1 ILE 76 HA -0.01 0.01 0.38 -0.75 4.18 3.80 2qkeE1 ILE 76 HB -0.03 0.11 0.12 -0.04 1.89 2.04 2qkeE1 ILE 76 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.39 2qkeE1 ILE 76 HG13 -0.01 -0.04 0.04 -0.04 1.21 1.16 2qkeE1 ILE 76 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 2qkeE1 ILE 76 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 2qkeE1 ILE 77 H -0.03 0.52 -0.30 -0.55 8.25 7.89 2qkeE1 ILE 77 HA -0.02 0.02 0.37 -0.75 4.18 3.80 2qkeE1 ILE 77 HB -0.04 0.04 0.09 -0.04 1.89 1.94 2qkeE1 ILE 77 HG12 -0.05 0.25 0.05 -0.04 1.49 1.70 2qkeE1 ILE 77 HG13 -0.06 -0.02 -0.09 -0.04 1.21 1.00 2qkeE1 ILE 77 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 2qkeE1 ILE 77 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 2qkeE1 GLY 78 H -0.02 0.69 -0.14 -0.55 8.43 8.41 2qkeE1 GLY 78 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.76 2qkeE1 GLY 78 HA3 -0.01 0.14 0.36 -0.51 4.01 3.99 2qkeE1 ASP 79 H -0.01 0.81 -0.18 -0.55 8.40 8.47 2qkeE1 ASP 79 HA -0.01 -0.01 0.51 -0.75 4.63 4.37 2qkeE1 ASP 79 HB2 -0.01 0.07 0.16 -0.04 2.71 2.89 2qkeE1 ASP 79 HB3 -0.00 -0.08 0.02 -0.04 2.70 2.59 2qkeE1 LEU 80 H -0.01 0.60 -0.11 -0.55 8.37 8.31 2qkeE1 LEU 80 HA -0.00 -0.10 0.29 -0.75 4.35 3.78 2qkeE1 LEU 80 HB2 -0.01 0.28 0.33 -0.04 1.64 2.20 2qkeE1 LEU 80 HB3 -0.00 -0.12 -0.01 -0.04 1.64 1.46 2qkeE1 LEU 80 HG -0.01 0.01 0.10 -0.04 1.64 1.70 2qkeE1 LEU 80 HD13 -0.01 -0.04 -0.15 -0.04 0.93 0.69 2qkeE1 LEU 80 HD23 -0.00 -0.03 0.04 -0.04 0.89 0.86 2qkeE1 SER 81 H -0.00 0.27 -0.96 -0.55 8.46 7.23 2qkeE1 SER 81 HA 0.00 -0.02 0.85 -0.75 4.49 4.56 2qkeE1 SER 81 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.88 2qkeE1 SER 81 HB3 -0.00 -0.03 -0.05 -0.04 3.93 3.80 2qkeE1 ASN 82 H -0.00 0.40 0.18 -0.55 8.53 8.56 2qkeE1 ASN 82 HA -0.00 0.07 0.48 -0.75 4.76 4.56 2qkeE1 ASN 82 HB2 -0.00 -0.00 0.16 -0.04 2.88 2.99 2qkeE1 ASN 82 HB3 -0.00 -0.02 0.09 -0.04 2.79 2.82 2qkeE1 ASN 82 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.98 2qkeE1 ASN 82 HD22 -0.00 0.00 0.04 -0.04 7.74 7.74 2qkeE1 ARG 83 H -0.00 0.34 0.06 -0.55 8.46 8.31 2qkeE1 ARG 83 HA -0.00 0.11 0.57 -0.75 4.34 4.27 2qkeE1 ARG 83 HB2 -0.00 0.02 0.20 -0.04 1.90 2.08 2qkeE1 ARG 83 HB3 -0.00 -0.02 0.06 -0.04 1.80 1.80 2qkeE1 ARG 83 HG2 -0.00 0.02 0.02 -0.04 1.67 1.67 2qkeE1 ARG 83 HG3 -0.00 0.00 0.11 -0.04 1.67 1.74 2qkeE1 ARG 83 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.18 2qkeE1 ARG 83 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.19 2qkeE1 GLU 84 H -0.00 0.15 -0.04 -0.55 8.60 8.16 2qkeE1 GLU 84 HA 0.00 0.04 0.20 -0.75 4.29 3.78 2qkeE1 GLU 84 HB2 -0.00 0.02 -0.02 -0.04 2.09 2.06 2qkeE1 GLU 84 HB3 0.00 -0.04 -0.01 -0.04 1.99 1.90 2qkeE1 GLU 84 HG2 -0.00 0.10 -0.27 -0.04 2.34 2.13 2qkeE1 GLU 84 HG3 0.00 -0.06 -0.07 -0.04 2.34 2.17 2qkeE1 LYS 85 H 0.00 0.13 -1.34 -0.55 8.42 6.66 2qkeE1 LYS 85 HA 0.00 0.19 0.35 -0.75 4.32 4.11 2qkeE1 LYS 85 HB2 0.00 -0.07 0.03 -0.04 1.87 1.79 2qkeE1 LYS 85 HB3 0.00 -0.10 0.09 -0.04 1.79 1.74 2qkeE1 LYS 85 HG2 0.00 0.09 0.11 -0.04 1.46 1.62 2qkeE1 LYS 85 HG3 0.00 0.42 -0.02 -0.04 1.46 1.83 2qkeE1 LYS 85 HD2 0.00 -0.10 0.05 -0.04 1.69 1.60 2qkeE1 LYS 85 HD3 0.00 -0.11 0.05 -0.04 1.68 1.58 2qkeE1 LYS 85 HE2 0.00 0.06 0.16 -0.04 2.99 3.18 2qkeE1 LYS 85 HE3 0.00 -0.15 0.07 -0.04 2.99 2.87 2qkeE1 VAL 86 H 0.01 0.07 0.13 -0.55 8.24 7.90 2qkeE1 VAL 86 HA 0.01 0.20 0.85 -0.75 4.13 4.43 2qkeE1 VAL 86 HB 0.01 -0.08 0.10 -0.04 2.12 2.10 2qkeE1 VAL 86 HG13 0.01 0.10 -0.04 -0.04 0.97 0.99 2qkeE1 VAL 86 HG23 0.00 -0.03 -0.13 -0.04 0.95 0.76 2qkeE1 LEU 87 H 0.01 0.12 0.18 -0.55 8.37 8.13 2qkeE1 LEU 87 HA 0.03 0.12 0.72 -0.75 4.35 4.46 2qkeE1 LEU 87 HB2 0.01 0.03 -0.04 -0.04 1.64 1.59 2qkeE1 LEU 87 HB3 0.01 0.00 0.11 -0.04 1.64 1.72 2qkeE1 LEU 87 HG 0.03 -0.04 -0.25 -0.04 1.64 1.34 2qkeE1 LEU 87 HD13 0.02 0.04 -0.11 -0.04 0.93 0.83 2qkeE1 LEU 87 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.72 2qkeE1 ILE 88 H 0.05 0.33 0.43 -0.55 8.25 8.52 2qkeE1 ILE 88 HA 0.03 0.02 0.35 -0.75 4.18 3.82 2qkeE1 ILE 88 HB 0.10 0.03 0.06 -0.04 1.89 2.04 2qkeE1 ILE 88 HG12 0.03 0.00 -0.04 -0.04 1.49 1.45 2qkeE1 ILE 88 HG13 0.05 0.05 0.02 -0.04 1.21 1.29 2qkeE1 ILE 88 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.80 2qkeE1 ILE 88 HD13 0.06 -0.03 -0.18 -0.04 0.88 0.69 2qkeE1 GLY 89 H 0.10 0.52 0.16 -0.55 8.43 8.67 2qkeE1 GLY 89 HA2 0.04 -0.04 0.34 -0.51 4.01 3.85 2qkeE1 GLY 89 HA3 0.04 0.05 0.31 -0.51 4.01 3.90 2qkeE1 LEU 90 H 0.07 0.65 0.32 -0.55 8.37 8.87 2qkeE1 LEU 90 HA 0.23 0.13 0.99 -0.75 4.35 4.95 2qkeE1 LEU 90 HB2 0.05 0.12 0.03 -0.04 1.64 1.80 2qkeE1 LEU 90 HB3 0.05 -0.00 0.01 -0.04 1.64 1.65 2qkeE1 LEU 90 HG 0.03 -0.11 -0.05 -0.04 1.64 1.47 2qkeE1 LEU 90 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.82 2qkeE1 LEU 90 HD23 0.00 0.02 -0.07 -0.04 0.89 0.79 2qkeE1 ASP 91 H 0.14 0.76 0.37 -0.55 8.40 9.13 2qkeE1 ASP 91 HA 0.09 0.12 0.89 -0.75 4.63 4.97 2qkeE1 ASP 91 HB2 0.21 0.16 -0.01 -0.04 2.71 3.03 2qkeE1 ASP 91 HB3 0.23 -0.06 0.10 -0.04 2.70 2.94 2qkeE1 LEU 92 H 0.07 0.18 0.07 -0.55 8.37 8.15 2qkeE1 LEU 92 HA 0.10 0.33 1.13 -0.75 4.35 5.15 2qkeE1 LEU 92 HB2 0.04 -0.04 -0.16 -0.04 1.64 1.44 2qkeE1 LEU 92 HB3 0.05 -0.03 0.12 -0.04 1.64 1.74 2qkeE1 LEU 92 HG 0.16 0.05 -0.34 -0.04 1.64 1.47 2qkeE1 LEU 92 HD13 0.08 0.03 -0.19 -0.04 0.93 0.81 2qkeE1 LEU 92 HD23 -0.15 -0.01 -0.10 -0.04 0.89 0.60 2qkeE1 LEU 93 H 0.12 0.44 0.23 -0.55 8.37 8.60 2qkeE1 LEU 93 HA 0.12 0.13 0.70 -0.75 4.35 4.55 2qkeE1 LEU 93 HB2 0.07 -0.04 0.12 -0.04 1.64 1.75 2qkeE1 LEU 93 HB3 0.06 -0.03 0.09 -0.04 1.64 1.72 2qkeE1 LEU 93 HG 0.08 -0.02 -0.02 -0.04 1.64 1.64 2qkeE1 LEU 93 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 2qkeE1 LEU 93 HD23 0.07 0.03 -0.07 -0.04 0.89 0.87 2qkeE1 TYR 94 H 0.14 0.16 0.05 -0.55 8.29 8.09 2qkeE1 TYR 94 HA -0.13 0.23 0.85 -0.75 4.56 4.76 2qkeE1 TYR 94 HB2 0.04 0.05 -0.08 -0.04 3.06 3.04 2qkeE1 TYR 94 HB3 -0.04 -0.03 0.19 -0.04 2.98 3.06 2qkeE1 TYR 94 HD2 -0.75 -0.01 0.01 -0.04 7.15 6.36 2qkeE1 TYR 94 HE2 -0.46 0.02 -0.03 -0.04 6.85 6.33 2qkeE1 GLU 95 H -0.09 0.18 -0.03 -0.55 8.60 8.12 2qkeE1 GLU 95 HA -0.19 0.22 0.93 -0.75 4.29 4.49 2qkeE1 GLU 95 HB2 -0.05 0.01 -0.00 -0.04 2.09 2.00 2qkeE1 GLU 95 HB3 -0.06 -0.02 0.16 -0.04 1.99 2.02 2qkeE1 GLU 95 HG2 -0.03 0.07 -0.02 -0.04 2.34 2.32 2qkeE1 GLU 95 HG3 -0.01 -0.18 -0.31 -0.04 2.34 1.80 2qkeE1 GLU 96 H -0.11 0.16 0.17 -0.55 8.60 8.28 2qkeE1 GLU 96 HA -0.14 0.15 0.96 -0.75 4.29 4.51 2qkeE1 GLU 96 HB2 -0.08 0.10 -0.03 -0.04 2.09 2.04 2qkeE1 GLU 96 HB3 -0.13 -0.00 0.08 -0.04 1.99 1.90 2qkeE1 GLU 96 HG2 -0.09 -0.01 0.11 -0.04 2.34 2.32 2qkeE1 GLU 96 HG3 -0.06 -0.03 0.10 -0.04 2.34 2.31 2qkeE1 ILE 97 H -0.06 0.28 0.11 -0.55 8.25 8.02 2qkeE1 ILE 97 HA -0.03 0.09 0.75 -0.75 4.18 4.23 2qkeE1 ILE 97 HB -0.03 0.11 0.16 -0.04 1.89 2.09 2qkeE1 ILE 97 HG12 -0.01 0.01 -0.03 -0.04 1.49 1.42 2qkeE1 ILE 97 HG13 -0.02 -0.01 -0.08 -0.04 1.21 1.06 2qkeE1 ILE 97 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2qkeE1 ILE 97 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 2qkeE1 GLY 98 H -0.02 0.18 0.10 -0.55 8.43 8.14 2qkeE1 GLY 98 HA2 -0.02 0.29 0.83 -0.51 4.01 4.60 2qkeE1 GLY 98 HA3 -0.02 0.02 0.27 -0.51 4.01 3.77 2qkeE1 ASP 99 H -0.01 0.03 -0.12 -0.55 8.40 7.75 2qkeE1 ASP 99 HA -0.01 0.10 0.50 -0.75 4.63 4.46 2qkeE1 ASP 99 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.74 2qkeE1 ASP 99 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 2qkeE1 GLN 100 H -0.01 0.14 -0.04 -0.55 8.47 8.01 2qkeE1 GLN 100 HA -0.01 0.20 0.82 -0.75 4.36 4.62 2qkeE1 GLN 100 HB2 -0.00 -0.01 -0.05 -0.04 2.15 2.04 2qkeE1 GLN 100 HB3 -0.00 0.08 0.08 -0.04 2.02 2.14 2qkeE1 GLN 100 HG2 -0.00 0.04 -0.07 -0.04 2.40 2.32 2qkeE1 GLN 100 HG3 -0.00 -0.05 -0.71 -0.04 2.39 1.58 2qkeE1 GLN 100 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.90 2qkeE1 GLN 100 HE22 -0.00 -0.07 -0.11 -0.04 7.69 7.46 2qkeE1 ALA 101 H -0.00 0.21 0.14 -0.55 8.40 8.20 2qkeE1 ALA 101 HA -0.01 0.22 0.73 -0.75 4.34 4.52 2qkeE1 ALA 101 HB3 -0.01 -0.01 -0.09 -0.04 1.41 1.27 2qkeE1 GLU 102 H -0.00 0.03 0.11 -0.55 8.60 8.19 2qkeE1 GLU 102 HA -0.00 0.14 0.71 -0.75 4.29 4.39 2qkeE1 GLU 102 HB2 0.00 0.04 -0.14 -0.04 2.09 1.95 2qkeE1 GLU 102 HB3 -0.00 0.01 0.09 -0.04 1.99 2.05 2qkeE1 GLU 102 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 2qkeE1 GLU 102 HG3 0.00 -0.00 -0.11 -0.04 2.34 2.19 2qkeE1 ASP 103 H -0.00 0.25 0.22 -0.55 8.40 8.32 2qkeE1 ASP 103 HA -0.00 0.09 0.56 -0.75 4.63 4.53 2qkeE1 ASP 103 HB2 -0.00 0.12 -0.04 -0.04 2.71 2.75 2qkeE1 ASP 103 HB3 -0.00 -0.02 -0.00 -0.04 2.70 2.64 2qkeE1 ASP 104 H -0.00 0.28 0.21 -0.55 8.40 8.34 2qkeE1 ASP 104 HA -0.01 0.22 0.69 -0.75 4.63 4.78 2qkeE1 ASP 104 HB2 -0.01 -0.03 -0.05 -0.04 2.71 2.58 2qkeE1 ASP 104 HB3 -0.01 -0.04 0.08 -0.04 2.70 2.69 2qkeE1 LEU 105 H -0.01 0.21 0.02 -0.55 8.37 8.05 2qkeE1 LEU 105 HA -0.00 0.14 0.79 -0.75 4.35 4.52 2qkeE1 GLY 106 H -0.01 0.11 0.07 -0.55 8.43 8.06 2qkeE1 GLY 106 HA2 -0.01 0.16 0.67 -0.51 4.01 4.32 2qkeE1 GLY 106 HA3 -0.01 0.01 0.31 -0.51 4.01 3.81 2qkeE1 LEU 107 H -0.01 0.16 0.06 -0.55 8.37 8.04 2qkeE1 LEU 107 HA -0.00 0.24 0.83 -0.75 4.35 4.66 2qkeE1 GLU 108 H -0.00 0.21 -0.44 -0.55 8.60 7.82 2qkeE1 GLU 108 HA -0.00 0.04 0.11 -0.75 4.29 3.69 2qkeE1 GLU 108 HB2 -0.00 0.18 -0.20 -0.04 2.09 2.03 2qkeE1 GLU 108 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 2qkeE1 GLU 108 HG2 -0.00 -0.00 -0.11 -0.04 2.34 2.18 2qkeE1 GLU 108 HG3 -0.00 0.02 -0.05 -0.04 2.34 2.26