============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 10 1.000 46.488 57.797 11.097 -99.200 -91.000 TYR 15 0.840 51.828 66.193 9.126 -99.200 -91.000 TYR 24 0.840 43.939 56.119 6.703 -99.200 -91.000 PHE 38 1.000 37.631 63.507 24.580 -99.200 -91.000 PHE 82 1.000 56.826 68.923 8.193 -99.200 -91.000 PHE 93 1.000 51.698 52.700 19.620 -99.200 -91.000 TRP 101 1.040 47.691 44.894 8.747 -99.200 -91.000 TRP6 101 1.020 48.853 44.459 10.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k7cC1 SER 6 HA 0.16 -0.01 0.20 -0.75 4.49 4.09 3k7cC1 SER 6 HB2 0.06 -0.03 0.03 -0.04 3.95 3.97 3k7cC1 SER 6 HB3 0.08 -0.01 -0.08 -0.04 3.93 3.87 3k7cC1 ASN 7 H -0.00 0.17 0.14 -0.55 8.53 8.29 3k7cC1 ASN 7 HA -0.14 0.24 0.60 -0.75 4.76 4.71 3k7cC1 ASN 7 HB2 -0.14 -0.01 0.12 -0.04 2.88 2.80 3k7cC1 ASN 7 HB3 -0.02 0.10 0.08 -0.04 2.79 2.90 3k7cC1 ASN 7 HD21 -0.02 0.02 0.02 -0.04 7.03 7.00 3k7cC1 ASN 7 HD22 -0.01 0.09 -0.01 -0.04 7.74 7.77 3k7cC1 PRO 8 HA -0.46 0.15 0.13 -0.51 4.44 3.75 3k7cC1 PRO 8 HB2 -0.65 0.03 -0.15 -0.04 2.28 1.46 3k7cC1 PRO 8 HB3 -1.65 0.08 -0.11 -0.04 2.02 0.30 3k7cC1 PRO 8 HG2 -0.67 0.02 -0.04 -0.04 2.03 1.30 3k7cC1 PRO 8 HG3 -1.94 0.12 -0.07 -0.04 2.03 0.10 3k7cC1 PRO 8 HD2 -0.44 0.06 0.12 -0.04 3.68 3.39 3k7cC1 PRO 8 HD3 -0.88 0.24 0.13 -0.04 3.65 3.10 3k7cC1 GLU 9 H -0.27 0.15 -0.16 -0.55 8.60 7.77 3k7cC1 GLU 9 HA -0.14 0.10 0.44 -0.75 4.29 3.93 3k7cC1 GLU 9 HB2 -0.12 -0.04 0.03 -0.04 2.09 1.92 3k7cC1 GLU 9 HB3 -0.09 0.06 -0.12 -0.04 1.99 1.81 3k7cC1 GLU 9 HG2 -0.09 0.06 -0.03 -0.04 2.34 2.23 3k7cC1 GLU 9 HG3 -0.14 -0.01 -0.03 -0.04 2.34 2.13 3k7cC1 ASP 10 H -0.10 0.09 -0.18 -0.55 8.40 7.66 3k7cC1 ASP 10 HA -0.03 0.07 0.48 -0.75 4.63 4.40 3k7cC1 ASP 10 HB2 -0.03 0.07 0.12 -0.04 2.71 2.83 3k7cC1 ASP 10 HB3 0.01 0.07 -0.03 -0.04 2.70 2.71 3k7cC1 LEU 11 H -0.06 0.40 -0.21 -0.55 8.37 7.95 3k7cC1 LEU 11 HA 0.13 0.07 0.36 -0.75 4.35 4.15 3k7cC1 LEU 11 HB2 0.01 0.12 -0.02 -0.04 1.64 1.71 3k7cC1 LEU 11 HB3 -0.02 0.02 -0.08 -0.04 1.64 1.52 3k7cC1 LEU 11 HG 0.26 -0.08 -0.04 -0.04 1.64 1.74 3k7cC1 LEU 11 HD13 0.18 0.01 -0.02 -0.04 0.93 1.07 3k7cC1 LEU 11 HD23 0.17 -0.00 -0.27 -0.04 0.89 0.75 3k7cC1 ALA 12 H -0.08 0.62 -0.20 -0.55 8.40 8.20 3k7cC1 ALA 12 HA -0.01 0.01 0.37 -0.75 4.34 3.96 3k7cC1 ALA 12 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 3k7cC1 LYS 13 H -0.02 0.49 -0.24 -0.55 8.42 8.10 3k7cC1 LYS 13 HA -0.01 0.02 0.43 -0.75 4.32 4.00 3k7cC1 LYS 13 HB2 -0.02 0.09 0.09 -0.04 1.87 2.00 3k7cC1 LYS 13 HB3 -0.02 -0.01 -0.07 -0.04 1.79 1.64 3k7cC1 LYS 13 HG2 -0.04 -0.06 -0.15 -0.04 1.46 1.17 3k7cC1 LYS 13 HG3 -0.04 0.14 -0.03 -0.04 1.46 1.49 3k7cC1 LYS 13 HD2 -0.04 0.08 -0.11 -0.04 1.69 1.58 3k7cC1 LYS 13 HD3 -0.05 -0.12 -0.17 -0.04 1.68 1.30 3k7cC1 LYS 13 HE2 -0.04 -0.06 -0.12 -0.04 2.99 2.72 3k7cC1 LYS 13 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88 3k7cC1 ASN 14 H 0.04 0.59 -0.10 -0.55 8.53 8.52 3k7cC1 ASN 14 HA 0.05 0.02 0.49 -0.75 4.76 4.56 3k7cC1 ASN 14 HB2 0.21 0.08 0.15 -0.04 2.88 3.28 3k7cC1 ASN 14 HB3 0.25 -0.02 0.01 -0.04 2.79 2.98 3k7cC1 ASN 14 HD21 0.06 -0.06 -0.05 -0.04 7.03 6.95 3k7cC1 ASN 14 HD22 0.13 0.02 -0.06 -0.04 7.74 7.79 3k7cC1 PHE 15 H -0.02 0.65 -0.07 -0.55 8.34 8.35 3k7cC1 PHE 15 HA -0.97 0.03 0.36 -0.75 4.62 3.28 3k7cC1 PHE 15 HB2 -0.61 0.06 0.09 -0.04 3.15 2.65 3k7cC1 PHE 15 HB3 -0.24 0.11 0.13 -0.04 3.06 3.02 3k7cC1 PHE 15 HD2 -0.54 0.04 -0.01 -0.04 7.28 6.73 3k7cC1 PHE 15 HE2 -0.02 0.06 0.01 -0.04 7.38 7.39 3k7cC1 PHE 15 HZ -0.02 -0.04 -0.02 -0.04 7.32 7.20 3k7cC1 THR 16 H 0.02 0.50 -0.21 -0.55 8.28 8.04 3k7cC1 THR 16 HA -0.17 0.00 0.41 -0.75 4.39 3.88 3k7cC1 THR 16 HB -0.01 0.07 0.09 -0.04 4.32 4.43 3k7cC1 THR 16 HG23 0.04 -0.02 -0.13 -0.04 1.22 1.07 3k7cC1 LYS 17 H -0.03 0.61 -0.14 -0.55 8.42 8.32 3k7cC1 LYS 17 HA 0.01 -0.00 0.39 -0.75 4.32 3.96 3k7cC1 LYS 17 HB2 -0.01 0.10 0.15 -0.04 1.87 2.07 3k7cC1 LYS 17 HB3 0.02 0.09 0.15 -0.04 1.79 2.01 3k7cC1 LYS 17 HG2 0.02 -0.02 -0.10 -0.04 1.46 1.32 3k7cC1 LYS 17 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 3k7cC1 LYS 17 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 3k7cC1 LYS 17 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 3k7cC1 LYS 17 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 3k7cC1 LYS 17 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 3k7cC1 ASP 18 H -0.04 0.68 -0.11 -0.55 8.40 8.38 3k7cC1 ASP 18 HA 0.01 -0.02 0.45 -0.75 4.63 4.31 3k7cC1 ASP 18 HB2 -0.05 0.15 0.06 -0.04 2.71 2.83 3k7cC1 ASP 18 HB3 0.05 -0.10 -0.06 -0.04 2.70 2.54 3k7cC1 LEU 19 H -0.24 0.52 -0.27 -0.55 8.37 7.84 3k7cC1 LEU 19 HA -0.27 -0.05 0.44 -0.75 4.35 3.72 3k7cC1 LEU 19 HB2 -0.51 0.16 0.17 -0.04 1.64 1.42 3k7cC1 LEU 19 HB3 -0.29 0.06 -0.01 -0.04 1.64 1.36 3k7cC1 LEU 19 HG -0.33 -0.03 0.01 -0.04 1.64 1.24 3k7cC1 LEU 19 HD13 -0.38 -0.02 0.03 -0.04 0.93 0.52 3k7cC1 LEU 19 HD23 -0.42 -0.01 -0.05 -0.04 0.89 0.37 3k7cC1 TYR 20 H 0.09 0.47 -0.43 -0.55 8.29 7.87 3k7cC1 TYR 20 HA -0.01 0.09 0.69 -0.75 4.56 4.57 3k7cC1 TYR 20 HB2 -0.03 0.15 0.08 -0.04 3.06 3.22 3k7cC1 TYR 20 HB3 0.04 -0.06 0.11 -0.04 2.98 3.03 3k7cC1 TYR 20 HD2 0.03 0.22 -0.05 -0.04 7.15 7.32 3k7cC1 TYR 20 HE2 0.10 -0.03 -0.06 -0.04 6.85 6.82 3k7cC1 SER 21 H 0.01 0.37 -0.13 -0.55 8.46 8.16 3k7cC1 SER 21 HA 0.05 0.12 0.50 -0.75 4.49 4.40 3k7cC1 SER 21 HB2 0.03 -0.04 0.07 -0.04 3.95 3.97 3k7cC1 SER 21 HB3 0.03 0.04 0.14 -0.04 3.93 4.10 3k7cC1 GLY 22 H -0.03 0.16 -0.17 -0.55 8.43 7.85 3k7cC1 GLY 22 HA2 -0.02 0.04 0.15 -0.51 4.01 3.67 3k7cC1 GLY 22 HA3 -0.00 0.18 0.64 -0.51 4.01 4.32 3k7cC1 ASP 23 H -0.01 0.21 -0.06 -0.55 8.40 7.99 3k7cC1 ASP 23 HA 0.00 0.16 0.93 -0.75 4.63 4.96 3k7cC1 ASP 23 HB2 0.01 0.12 -0.12 -0.04 2.71 2.69 3k7cC1 ASP 23 HB3 0.02 0.02 0.10 -0.04 2.70 2.80 3k7cC1 THR 24 H -0.00 0.21 0.12 -0.55 8.28 8.06 3k7cC1 THR 24 HA -0.00 0.11 0.36 -0.75 4.39 4.10 3k7cC1 THR 24 HB 0.00 -0.01 0.10 -0.04 4.32 4.37 3k7cC1 THR 24 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 3k7cC1 LYS 25 H 0.02 0.05 -0.05 -0.55 8.42 7.87 3k7cC1 LYS 25 HA 0.03 0.10 0.40 -0.75 4.32 4.10 3k7cC1 LYS 25 HB2 0.02 -0.07 0.10 -0.04 1.87 1.87 3k7cC1 LYS 25 HB3 0.02 0.08 -0.02 -0.04 1.79 1.82 3k7cC1 SER 26 H 0.04 -0.01 -0.33 -0.55 8.46 7.61 3k7cC1 SER 26 HA 0.06 0.04 0.32 -0.75 4.49 4.16 3k7cC1 SER 26 HB2 0.07 0.15 0.09 -0.04 3.95 4.22 3k7cC1 SER 26 HB3 0.14 0.01 -0.05 -0.04 3.93 3.98 3k7cC1 VAL 27 H 0.08 0.25 -0.18 -0.55 8.24 7.84 3k7cC1 VAL 27 HA 0.30 0.01 0.21 -0.75 4.13 3.90 3k7cC1 VAL 27 HB 0.03 0.08 0.11 -0.04 2.12 2.30 3k7cC1 VAL 27 HG13 0.04 -0.02 0.05 -0.04 0.97 0.99 3k7cC1 VAL 27 HG23 -0.15 0.02 -0.12 -0.04 0.95 0.67 3k7cC1 SER 29 HA 0.02 -0.12 0.31 -0.75 4.49 3.96 3k7cC1 SER 29 HB2 -0.07 -0.10 0.07 -0.04 3.95 3.82 3k7cC1 SER 29 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 3k7cC1 TYR 30 H 0.36 0.52 -0.08 -0.55 8.29 8.54 3k7cC1 TYR 30 HA 0.05 0.11 0.85 -0.75 4.56 4.82 3k7cC1 TYR 30 HB2 0.20 0.18 0.17 -0.04 3.06 3.57 3k7cC1 TYR 30 HB3 -0.06 -0.21 0.08 -0.04 2.98 2.75 3k7cC1 TYR 30 HD2 0.16 0.11 0.04 -0.04 7.15 7.42 3k7cC1 TYR 30 HE2 0.10 -0.04 -0.13 -0.04 6.85 6.73 3k7cC1 ILE 31 H 0.15 0.23 -0.00 -0.55 8.25 8.08 3k7cC1 ILE 31 HA 0.01 0.14 0.42 -0.75 4.18 4.00 3k7cC1 ILE 31 HB 0.09 0.01 -0.02 -0.04 1.89 1.93 3k7cC1 ILE 31 HG12 0.03 -0.03 -0.14 -0.04 1.49 1.31 3k7cC1 ILE 31 HG13 0.22 0.09 -0.00 -0.04 1.21 1.48 3k7cC1 ILE 31 HG23 0.04 -0.04 -0.34 -0.04 0.93 0.55 3k7cC1 ILE 31 HD13 0.22 -0.02 -0.06 -0.04 0.88 0.98 3k7cC1 ASP 32 H 0.02 0.77 0.31 -0.55 8.40 8.95 3k7cC1 ASP 32 HA 0.02 0.07 0.62 -0.75 4.63 4.58 3k7cC1 ASP 32 HB2 0.02 0.09 0.09 -0.04 2.71 2.87 3k7cC1 ASP 32 HB3 0.01 -0.02 0.21 -0.04 2.70 2.87 3k7cC1 LEU 33 H 0.02 0.28 0.18 -0.55 8.37 8.30 3k7cC1 LEU 33 HA 0.02 0.15 0.81 -0.75 4.35 4.58 3k7cC1 LEU 33 HB2 0.02 0.07 0.08 -0.04 1.64 1.78 3k7cC1 LEU 33 HB3 0.02 -0.08 0.17 -0.04 1.64 1.71 3k7cC1 LEU 33 HG 0.03 0.13 -0.27 -0.04 1.64 1.48 3k7cC1 LEU 33 HD13 0.03 0.00 -0.02 -0.04 0.93 0.89 3k7cC1 LEU 33 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 3k7cC1 SER 34 H 0.01 0.12 -0.12 -0.55 8.46 7.92 3k7cC1 SER 34 HA 0.01 0.10 0.39 -0.75 4.49 4.23 3k7cC1 SER 34 HB2 -0.00 -0.01 -0.04 -0.04 3.95 3.86 3k7cC1 SER 34 HB3 -0.00 0.04 0.02 -0.04 3.93 3.95 3k7cC1 GLU 35 H 0.01 0.06 -0.43 -0.55 8.60 7.69 3k7cC1 GLU 35 HA 0.01 0.15 0.60 -0.75 4.29 4.29 3k7cC1 ALA 36 H 0.02 0.66 -0.22 -0.55 8.40 8.31 3k7cC1 ALA 36 HA 0.03 -0.01 0.70 -0.75 4.34 4.31 3k7cC1 ALA 36 HB3 0.03 0.00 0.09 -0.04 1.41 1.50 3k7cC1 LYS 37 H 0.02 0.11 0.17 -0.55 8.42 8.17 3k7cC1 LYS 37 HA 0.01 0.21 0.62 -0.75 4.32 4.41 3k7cC1 LYS 37 HB2 0.01 -0.08 0.08 -0.04 1.87 1.84 3k7cC1 LYS 37 HB3 0.01 0.01 0.12 -0.04 1.79 1.88 3k7cC1 SER 38 H 0.02 0.11 -0.11 -0.55 8.46 7.93 3k7cC1 SER 38 HA 0.01 0.25 0.59 -0.75 4.49 4.59 3k7cC1 SER 38 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 3k7cC1 SER 38 HB3 0.01 0.15 -0.30 -0.04 3.93 3.75 3k7cC1 ASP 39 H 0.02 0.25 0.14 -0.55 8.40 8.26 3k7cC1 ASP 39 HA 0.03 0.15 0.51 -0.75 4.63 4.56 3k7cC1 ASP 39 HB2 0.02 -0.02 0.11 -0.04 2.71 2.78 3k7cC1 ASP 39 HB3 0.02 0.05 -0.03 -0.04 2.70 2.70 3k7cC1 GLU 40 H 0.02 0.11 -0.08 -0.55 8.60 8.11 3k7cC1 GLU 40 HA 0.04 0.12 0.45 -0.75 4.29 4.15 3k7cC1 GLU 41 H 0.04 0.03 -0.24 -0.55 8.60 7.89 3k7cC1 GLU 41 HA 0.12 0.06 0.33 -0.75 4.29 4.05 3k7cC1 GLU 41 HB2 0.04 -0.06 0.12 -0.04 2.09 2.15 3k7cC1 GLU 41 HB3 0.05 0.09 0.13 -0.04 1.99 2.23 3k7cC1 GLU 41 HG2 0.09 0.06 0.02 -0.04 2.34 2.47 3k7cC1 GLU 41 HG3 0.07 0.04 0.08 -0.04 2.34 2.49 3k7cC1 LYS 42 H 0.06 0.41 -0.19 -0.55 8.42 8.14 3k7cC1 LYS 42 HA 0.05 0.03 0.53 -0.75 4.32 4.18 3k7cC1 LYS 42 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 3k7cC1 LYS 42 HB3 0.03 0.00 -0.01 -0.04 1.79 1.77 3k7cC1 LYS 42 HG2 0.03 -0.02 0.05 -0.04 1.46 1.49 3k7cC1 LYS 42 HG3 0.04 0.05 0.05 -0.04 1.46 1.55 3k7cC1 LYS 42 HD2 0.02 -0.04 -0.09 -0.04 1.69 1.54 3k7cC1 LYS 42 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 3k7cC1 LYS 42 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 3k7cC1 LYS 42 HE3 0.02 0.09 0.00 -0.04 2.99 3.07 3k7cC1 THR 43 H 0.06 0.68 0.00 -0.55 8.28 8.47 3k7cC1 THR 43 HA 0.03 0.02 0.56 -0.75 4.39 4.25 3k7cC1 THR 43 HB 0.06 0.10 0.24 -0.04 4.32 4.68 3k7cC1 THR 43 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.07 3k7cC1 PHE 44 H 0.20 0.58 -0.06 -0.55 8.34 8.51 3k7cC1 PHE 44 HA 0.01 0.01 0.45 -0.75 4.62 4.33 3k7cC1 PHE 44 HB2 0.00 -0.03 0.06 -0.04 3.15 3.15 3k7cC1 PHE 44 HB3 0.01 0.12 0.14 -0.04 3.06 3.28 3k7cC1 PHE 44 HD2 0.00 0.02 -0.00 -0.04 7.28 7.26 3k7cC1 PHE 44 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 3k7cC1 PHE 44 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 3k7cC1 VAL 45 H 0.05 0.50 -0.07 -0.55 8.24 8.17 3k7cC1 VAL 45 HA -0.35 0.01 0.46 -0.75 4.13 3.49 3k7cC1 VAL 45 HB 0.00 0.09 0.23 -0.04 2.12 2.40 3k7cC1 VAL 45 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 3k7cC1 VAL 45 HG23 0.02 0.00 0.03 -0.04 0.95 0.96 3k7cC1 SER 46 H -0.03 0.70 -0.09 -0.55 8.46 8.49 3k7cC1 SER 46 HA -0.02 0.00 0.33 -0.75 4.49 4.04 3k7cC1 SER 46 HB2 0.01 0.09 0.14 -0.04 3.95 4.15 3k7cC1 SER 46 HB3 0.00 0.06 0.17 -0.04 3.93 4.12 3k7cC1 ASP 47 H -0.05 0.68 -0.05 -0.55 8.40 8.43 3k7cC1 ASP 47 HA -0.03 0.03 0.65 -0.75 4.63 4.53 3k7cC1 ASP 47 HB2 -0.01 0.08 0.11 -0.04 2.71 2.85 3k7cC1 ASP 47 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.64 3k7cC1 LYS 48 H -0.21 0.53 -0.13 -0.55 8.42 8.05 3k7cC1 LYS 48 HA -0.11 0.02 0.61 -0.75 4.32 4.09 3k7cC1 LYS 48 HB2 -0.34 0.19 0.22 -0.04 1.87 1.89 3k7cC1 LYS 48 HB3 -0.19 -0.07 0.08 -0.04 1.79 1.58 3k7cC1 ILE 49 H -0.09 0.39 -0.20 -0.55 8.25 7.80 3k7cC1 ILE 49 HA -0.05 0.05 0.53 -0.75 4.18 3.96 3k7cC1 ILE 49 HB -0.02 0.11 0.15 -0.04 1.89 2.09 3k7cC1 ILE 49 HG12 -0.05 0.16 0.01 -0.04 1.49 1.58 3k7cC1 ILE 49 HG13 0.02 -0.01 -0.05 -0.04 1.21 1.13 3k7cC1 ILE 49 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 3k7cC1 ILE 49 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 3k7cC1 THR 50 H -0.04 0.55 0.00 -0.55 8.28 8.24 3k7cC1 THR 50 HA -0.03 -0.02 0.58 -0.75 4.39 4.15 3k7cC1 THR 50 HB -0.03 0.15 0.13 -0.04 4.32 4.53 3k7cC1 THR 50 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.13 3k7cC1 GLN 51 H -0.05 0.43 -0.32 -0.55 8.47 7.99 3k7cC1 GLN 51 HA -0.03 0.03 0.55 -0.75 4.36 4.16 3k7cC1 VAL 52 H -0.06 0.40 -0.16 -0.55 8.24 7.88 3k7cC1 VAL 52 HA -0.06 0.01 0.35 -0.75 4.13 3.67 3k7cC1 VAL 52 HB -0.07 0.12 0.23 -0.04 2.12 2.35 3k7cC1 VAL 52 HG13 -0.11 -0.01 -0.08 -0.04 0.97 0.74 3k7cC1 VAL 52 HG23 -0.04 0.05 0.09 -0.04 0.95 1.01 3k7cC1 VAL 53 H -0.08 0.58 -0.01 -0.55 8.24 8.18 3k7cC1 VAL 53 HA -0.17 0.22 0.47 -0.75 4.13 3.90 3k7cC1 VAL 53 HB -0.06 0.02 0.10 -0.04 2.12 2.14 3k7cC1 VAL 53 HG13 -0.06 -0.04 -0.38 -0.04 0.97 0.46 3k7cC1 VAL 53 HG23 -0.11 0.03 -0.03 -0.04 0.95 0.81 3k7cC1 ALA 54 H -0.05 0.51 -0.20 -0.55 8.40 8.11 3k7cC1 ALA 54 HA -0.03 0.01 0.45 -0.75 4.34 4.01 3k7cC1 ALA 54 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 3k7cC1 GLU 55 H -0.05 0.53 -0.16 -0.55 8.60 8.37 3k7cC1 GLU 55 HA -0.03 -0.01 0.48 -0.75 4.29 3.97 3k7cC1 GLU 55 HB2 -0.05 0.19 0.20 -0.04 2.09 2.39 3k7cC1 GLU 55 HB3 -0.06 0.06 0.09 -0.04 1.99 2.05 3k7cC1 GLU 55 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.25 3k7cC1 GLU 55 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.30 3k7cC1 ASN 56 H -0.13 0.54 -0.14 -0.55 8.53 8.26 3k7cC1 ASN 56 HA -0.06 -0.04 0.19 -0.75 4.76 4.10 3k7cC1 ASN 56 HB2 -0.38 0.21 0.28 -0.04 2.88 2.95 3k7cC1 ASN 56 HB3 -1.01 -0.07 0.02 -0.04 2.79 1.69 3k7cC1 ASN 56 HD21 -0.32 -0.14 -0.05 -0.04 7.03 6.49 3k7cC1 ASN 56 HD22 -0.56 0.29 -0.01 -0.04 7.74 7.42 3k7cC1 ALA 57 H -0.07 0.57 -0.06 -0.55 8.40 8.29 3k7cC1 ALA 57 HA 0.07 0.13 0.46 -0.75 4.34 4.24 3k7cC1 ALA 57 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.39 3k7cC1 ALA 58 H -0.01 0.48 -0.19 -0.55 8.40 8.13 3k7cC1 ALA 58 HA -0.01 -0.01 0.39 -0.75 4.34 3.96 3k7cC1 ALA 58 HB3 -0.02 0.02 0.12 -0.04 1.41 1.50 3k7cC1 LYS 59 H -0.01 0.51 -0.11 -0.55 8.42 8.26 3k7cC1 LYS 59 HA -0.07 -0.02 0.43 -0.75 4.32 3.90 3k7cC1 LYS 59 HB2 -0.03 -0.01 0.08 -0.04 1.87 1.87 3k7cC1 LYS 59 HB3 0.04 0.09 0.14 -0.04 1.79 2.02 3k7cC1 LYS 59 HG2 -0.25 0.02 -0.23 -0.04 1.46 0.96 3k7cC1 LYS 59 HG3 -0.16 -0.04 -0.02 -0.04 1.46 1.20 3k7cC1 LYS 59 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.52 3k7cC1 LYS 59 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 3k7cC1 LYS 59 HE2 0.14 0.06 -0.04 -0.04 2.99 3.10 3k7cC1 LYS 59 HE3 0.32 -0.01 -0.07 -0.04 2.99 3.19 3k7cC1 ALA 60 H 0.10 0.68 -0.04 -0.55 8.40 8.59 3k7cC1 ALA 60 HA -0.09 -0.04 0.34 -0.75 4.34 3.79 3k7cC1 ALA 60 HB3 0.27 -0.01 0.15 -0.04 1.41 1.79 3k7cC1 LYS 61 H 0.02 0.49 -0.10 -0.55 8.42 8.28 3k7cC1 LYS 61 HA 0.01 -0.05 0.30 -0.75 4.32 3.83 3k7cC1 LYS 61 HB2 0.01 -0.04 0.10 -0.04 1.87 1.91 3k7cC1 LYS 61 HB3 -0.00 0.10 0.14 -0.04 1.79 1.99 3k7cC1 LYS 61 HG2 -0.01 0.02 -0.25 -0.04 1.46 1.17 3k7cC1 LYS 61 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.37 3k7cC1 LYS 61 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 3k7cC1 LYS 61 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 3k7cC1 LYS 61 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 3k7cC1 LYS 61 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 3k7cC1 ARG 62 H -0.04 0.52 -0.13 -0.55 8.46 8.25 3k7cC1 ARG 62 HA -0.04 -0.04 0.35 -0.75 4.34 3.86 3k7cC1 ARG 62 HB2 -0.08 0.12 0.19 -0.04 1.90 2.10 3k7cC1 ARG 62 HB3 -0.07 -0.09 0.13 -0.04 1.80 1.73 3k7cC1 ARG 62 HG2 -0.03 -0.06 0.05 -0.04 1.67 1.59 3k7cC1 ARG 62 HG3 -0.03 0.10 0.05 -0.04 1.67 1.75 3k7cC1 ARG 62 HD2 -0.03 -0.05 0.02 -0.04 3.22 3.12 3k7cC1 ARG 62 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.08 3k7cC1 GLY 64 HA2 0.00 -0.02 0.22 -0.51 4.01 3.71 3k7cC1 GLY 64 HA3 0.01 -0.15 0.29 -0.51 4.01 3.65 3k7cC1 GLY 65 H 0.04 0.72 0.19 -0.55 8.43 8.83 3k7cC1 GLY 65 HA2 0.08 -0.05 0.28 -0.51 4.01 3.81 3k7cC1 GLY 65 HA3 0.05 0.14 0.76 -0.51 4.01 4.45 3k7cC1 VAL 66 H 0.05 0.13 0.14 -0.55 8.24 8.02 3k7cC1 VAL 66 HA -0.08 0.08 0.79 -0.75 4.13 4.17 3k7cC1 VAL 66 HB -0.05 -0.01 0.12 -0.04 2.12 2.14 3k7cC1 VAL 66 HG13 -0.20 0.02 -0.20 -0.04 0.97 0.54 3k7cC1 VAL 66 HG23 -0.27 0.00 -0.00 -0.04 0.95 0.64 3k7cC1 LYS 67 H -0.12 0.69 0.45 -0.55 8.42 8.89 3k7cC1 LYS 67 HA -0.03 0.11 0.64 -0.75 4.32 4.29 3k7cC1 LYS 67 HB2 -0.01 -0.01 -0.30 -0.04 1.87 1.50 3k7cC1 LYS 67 HB3 -0.07 0.01 -0.30 -0.04 1.79 1.39 3k7cC1 LYS 67 HG2 -0.04 -0.06 -0.29 -0.04 1.46 1.03 3k7cC1 LYS 67 HG3 -0.03 -0.01 -0.06 -0.04 1.46 1.32 3k7cC1 LYS 67 HD2 -0.02 -0.04 -0.08 -0.04 1.69 1.51 3k7cC1 LYS 67 HD3 -0.01 0.04 -0.10 -0.04 1.68 1.57 3k7cC1 LYS 67 HE2 -0.01 0.17 -0.22 -0.04 2.99 2.89 3k7cC1 LYS 67 HE3 -0.03 -0.07 -0.14 -0.04 2.99 2.71 3k7cC1 ASP 68 H -0.16 0.50 0.31 -0.55 8.40 8.50 3k7cC1 ASP 68 HA -0.08 0.12 0.51 -0.75 4.63 4.42 3k7cC1 ASP 68 HB2 -0.06 0.11 -0.34 -0.04 2.71 2.37 3k7cC1 ASP 68 HB3 -0.09 -0.07 -0.12 -0.04 2.70 2.38 3k7cC1 ILE 69 H -0.09 0.27 0.18 -0.55 8.25 8.06 3k7cC1 ILE 69 HA -0.15 0.30 0.90 -0.75 4.18 4.48 3k7cC1 ILE 69 HB -0.08 -0.03 0.10 -0.04 1.89 1.84 3k7cC1 ILE 69 HG12 -0.20 0.03 0.01 -0.04 1.49 1.29 3k7cC1 ILE 69 HG13 -0.17 -0.03 -0.45 -0.04 1.21 0.51 3k7cC1 ILE 69 HG23 -0.07 0.01 -0.11 -0.04 0.93 0.71 3k7cC1 ILE 69 HD13 -0.08 0.01 -0.07 -0.04 0.88 0.70 3k7cC1 GLN 70 H -0.09 0.69 0.35 -0.55 8.47 8.87 3k7cC1 GLN 70 HA -0.06 0.14 0.85 -0.75 4.36 4.54 3k7cC1 GLN 70 HB2 -0.06 -0.02 -0.07 -0.04 2.15 1.96 3k7cC1 GLN 70 HB3 -0.05 0.07 -0.04 -0.04 2.02 1.96 3k7cC1 GLN 70 HG2 -0.05 0.03 -0.03 -0.04 2.40 2.31 3k7cC1 GLN 70 HG3 -0.06 -0.05 -0.48 -0.04 2.39 1.75 3k7cC1 GLN 70 HE21 -0.04 0.01 -0.10 -0.04 6.97 6.80 3k7cC1 GLN 70 HE22 -0.05 0.01 -0.11 -0.04 7.69 7.50 3k7cC1 ILE 71 H -0.05 0.19 0.16 -0.55 8.25 8.00 3k7cC1 ILE 71 HA -0.06 0.22 1.00 -0.75 4.18 4.60 3k7cC1 ILE 71 HB -0.05 -0.01 0.11 -0.04 1.89 1.90 3k7cC1 ILE 71 HG12 -0.06 0.05 -0.09 -0.04 1.49 1.35 3k7cC1 ILE 71 HG13 -0.06 -0.04 -0.11 -0.04 1.21 0.97 3k7cC1 ILE 71 HG23 -0.07 0.00 -0.18 -0.04 0.93 0.64 3k7cC1 ILE 71 HD13 -0.08 0.02 -0.04 -0.04 0.88 0.75 3k7cC1 GLU 72 H -0.05 0.48 0.24 -0.55 8.60 8.73 3k7cC1 GLU 72 HA -0.04 0.19 0.89 -0.75 4.29 4.58 3k7cC1 GLU 72 HB2 -0.04 -0.03 -0.03 -0.04 2.09 1.96 3k7cC1 GLU 72 HB3 -0.03 0.00 -0.06 -0.04 1.99 1.86 3k7cC1 GLU 72 HG2 -0.03 0.04 -0.08 -0.04 2.34 2.23 3k7cC1 GLU 72 HG3 -0.04 -0.04 -0.17 -0.04 2.34 2.05 3k7cC1 GLU 73 H -0.05 0.28 0.24 -0.55 8.60 8.52 3k7cC1 GLU 73 HA -0.04 0.20 0.72 -0.75 4.29 4.41 3k7cC1 GLU 73 HB2 -0.06 -0.15 0.07 -0.04 2.09 1.90 3k7cC1 GLU 73 HB3 -0.04 0.06 0.00 -0.04 1.99 1.97 3k7cC1 GLU 73 HG2 -0.03 0.17 -0.08 -0.04 2.34 2.36 3k7cC1 GLU 73 HG3 -0.03 -0.12 -0.48 -0.04 2.34 1.67 3k7cC1 LYS 74 H -0.05 0.31 0.16 -0.55 8.42 8.29 3k7cC1 LYS 74 HA -0.08 0.17 0.96 -0.75 4.32 4.62 3k7cC1 LYS 74 HB2 -0.05 0.02 0.09 -0.04 1.87 1.88 3k7cC1 LYS 74 HB3 -0.07 -0.01 -0.05 -0.04 1.79 1.62 3k7cC1 LYS 74 HG2 -0.08 0.01 -0.11 -0.04 1.46 1.24 3k7cC1 LYS 74 HG3 -0.06 -0.04 -0.31 -0.04 1.46 1.01 3k7cC1 LYS 74 HD2 -0.05 0.03 -0.05 -0.04 1.69 1.58 3k7cC1 LYS 74 HD3 -0.07 -0.02 -0.06 -0.04 1.68 1.48 3k7cC1 LYS 74 HE2 -0.07 -0.04 -0.07 -0.04 2.99 2.77 3k7cC1 LYS 74 HE3 -0.05 0.04 -0.10 -0.04 2.99 2.84 3k7cC1 THR 75 H -0.08 0.81 0.30 -0.55 8.28 8.76 3k7cC1 THR 75 HA -0.02 0.13 0.58 -0.75 4.39 4.32 3k7cC1 THR 75 HB -0.03 -0.05 0.23 -0.04 4.32 4.44 3k7cC1 THR 75 HG23 0.01 0.00 -0.05 -0.04 1.22 1.14 3k7cC1 ILE 76 H -0.01 0.30 0.11 -0.55 8.25 8.11 3k7cC1 ILE 76 HA 0.02 0.26 1.13 -0.75 4.18 4.84 3k7cC1 ILE 76 HB -0.04 -0.01 0.03 -0.04 1.89 1.82 3k7cC1 ILE 76 HG12 -0.15 0.03 -0.17 -0.04 1.49 1.15 3k7cC1 ILE 76 HG13 -0.09 -0.14 -0.38 -0.04 1.21 0.56 3k7cC1 ILE 76 HG23 -0.07 0.02 -0.12 -0.04 0.93 0.71 3k7cC1 ILE 76 HD13 -0.17 0.00 -0.10 -0.04 0.88 0.57 3k7cC1 ASN 77 H 0.14 0.58 0.32 -0.55 8.53 9.03 3k7cC1 ASN 77 HA 0.08 0.21 0.58 -0.75 4.76 4.88 3k7cC1 ASN 77 HB2 0.06 -0.07 0.25 -0.04 2.88 3.08 3k7cC1 ASN 77 HB3 0.06 0.10 0.01 -0.04 2.79 2.92 3k7cC1 ASN 77 HD21 0.05 0.03 -0.00 -0.04 7.03 7.07 3k7cC1 ASN 77 HD22 0.05 0.06 0.02 -0.04 7.74 7.82 3k7cC1 LYS 78 H 0.08 0.15 0.15 -0.55 8.42 8.25 3k7cC1 LYS 78 HA 0.14 0.00 0.47 -0.75 4.32 4.18 3k7cC1 LYS 78 HB2 0.03 0.00 0.14 -0.04 1.87 2.00 3k7cC1 LYS 78 HB3 0.02 0.00 0.06 -0.04 1.79 1.83 3k7cC1 ASP 79 H 0.08 0.01 -0.17 -0.55 8.40 7.77 3k7cC1 ASP 79 HA -0.37 0.30 1.05 -0.75 4.63 4.85 3k7cC1 ASP 79 HB2 -0.16 0.16 0.24 -0.04 2.71 2.90 3k7cC1 ASP 79 HB3 -0.11 0.00 -0.12 -0.04 2.70 2.43 3k7cC1 SER 80 H 0.30 0.12 0.02 -0.55 8.46 8.35 3k7cC1 SER 80 HA 0.37 0.27 0.88 -0.75 4.49 5.26 3k7cC1 SER 80 HB2 0.15 0.07 0.05 -0.04 3.95 4.18 3k7cC1 SER 80 HB3 0.10 0.10 -0.05 -0.04 3.93 4.04 3k7cC1 ALA 81 H 0.23 0.68 0.40 -0.55 8.40 9.16 3k7cC1 ALA 81 HA 0.03 0.31 1.12 -0.75 4.34 5.05 3k7cC1 ALA 81 HB3 -0.15 -0.01 -0.13 -0.04 1.41 1.08 3k7cC1 LYS 82 H -0.07 0.77 0.42 -0.55 8.42 8.99 3k7cC1 LYS 82 HA -0.39 0.25 0.86 -0.75 4.32 4.29 3k7cC1 LYS 82 HB2 -0.14 0.03 0.03 -0.04 1.87 1.75 3k7cC1 LYS 82 HB3 -0.10 -0.01 0.17 -0.04 1.79 1.80 3k7cC1 LYS 82 HG2 -0.31 -0.04 -0.28 -0.04 1.46 0.79 3k7cC1 LYS 82 HG3 -1.08 -0.00 -0.05 -0.04 1.46 0.29 3k7cC1 LYS 82 HD2 0.05 0.02 -0.05 -0.04 1.69 1.66 3k7cC1 LYS 82 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 3k7cC1 LYS 82 HE2 -0.05 -0.02 -0.10 -0.04 2.99 2.78 3k7cC1 LYS 82 HE3 -0.08 -0.02 -0.11 -0.04 2.99 2.73 3k7cC1 ILE 83 H -0.31 0.45 0.24 -0.55 8.25 8.08 3k7cC1 ILE 83 HA -0.13 0.25 1.04 -0.75 4.18 4.59 3k7cC1 ILE 83 HB -0.13 0.01 0.10 -0.04 1.89 1.83 3k7cC1 ILE 83 HG12 -0.14 0.02 -0.26 -0.04 1.49 1.07 3k7cC1 ILE 83 HG13 -0.16 -0.03 -0.36 -0.04 1.21 0.62 3k7cC1 ILE 83 HG23 -0.09 0.01 -0.19 -0.04 0.93 0.62 3k7cC1 ILE 83 HD13 -0.19 0.01 -0.24 -0.04 0.88 0.42 3k7cC1 ARG 84 H -0.09 0.59 0.32 -0.55 8.46 8.74 3k7cC1 ARG 84 HA -0.07 0.17 0.62 -0.75 4.34 4.31 3k7cC1 ARG 84 HB2 -0.06 0.01 -0.02 -0.04 1.90 1.79 3k7cC1 ARG 84 HB3 -0.05 -0.14 0.20 -0.04 1.80 1.76 3k7cC1 ARG 84 HG2 -0.03 -0.03 -0.35 -0.04 1.67 1.22 3k7cC1 ARG 84 HG3 -0.03 -0.01 -0.21 -0.04 1.67 1.38 3k7cC1 ARG 84 HD2 -0.03 -0.00 -0.13 -0.04 3.22 3.02 3k7cC1 ARG 84 HD3 -0.02 0.04 -0.16 -0.04 3.22 3.03 3k7cC1 VAL 85 H -0.03 0.63 0.40 -0.55 8.24 8.69 3k7cC1 VAL 85 HA -0.05 0.16 1.02 -0.75 4.13 4.50 3k7cC1 VAL 85 HB -0.00 0.00 0.12 -0.04 2.12 2.20 3k7cC1 VAL 85 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.77 3k7cC1 VAL 85 HG23 -0.02 0.04 -0.14 -0.04 0.95 0.78 3k7cC1 LEU 86 H -0.06 0.89 0.39 -0.55 8.37 9.04 3k7cC1 LEU 86 HA -0.06 0.16 0.87 -0.75 4.35 4.56 3k7cC1 LEU 86 HB2 -0.05 -0.08 -0.09 -0.04 1.64 1.38 3k7cC1 LEU 86 HB3 -0.07 -0.06 0.04 -0.04 1.64 1.51 3k7cC1 LEU 86 HG -0.09 0.03 -0.42 -0.04 1.64 1.11 3k7cC1 LEU 86 HD13 -0.04 0.02 -0.25 -0.04 0.93 0.62 3k7cC1 LEU 86 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.63 3k7cC1 VAL 87 H -0.15 1.08 0.46 -0.55 8.24 9.08 3k7cC1 VAL 87 HA -0.33 0.18 1.03 -0.75 4.13 4.26 3k7cC1 VAL 87 HB -0.50 -0.03 0.18 -0.04 2.12 1.74 3k7cC1 VAL 87 HG13 -1.24 0.01 -0.11 -0.04 0.97 -0.40 3k7cC1 VAL 87 HG23 -0.27 0.00 -0.12 -0.04 0.95 0.52 3k7cC1 LEU 88 H -0.31 0.67 0.30 -0.55 8.37 8.48 3k7cC1 LEU 88 HA -0.19 0.13 0.86 -0.75 4.35 4.40 3k7cC1 LEU 88 HB2 -0.14 -0.08 0.11 -0.04 1.64 1.49 3k7cC1 LEU 88 HB3 -0.09 0.09 -0.04 -0.04 1.64 1.56 3k7cC1 LEU 88 HG -0.10 -0.01 -0.24 -0.04 1.64 1.25 3k7cC1 LEU 88 HD13 -0.11 -0.01 -0.28 -0.04 0.93 0.49 3k7cC1 LEU 88 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.68 3k7cC1 PHE 89 H 0.02 0.62 0.29 -0.55 8.34 8.72 3k7cC1 PHE 89 HA -0.07 0.13 1.03 -0.75 4.62 4.95 3k7cC1 PHE 89 HB2 -0.04 0.06 0.11 -0.04 3.15 3.24 3k7cC1 PHE 89 HB3 -0.04 0.07 0.10 -0.04 3.06 3.15 3k7cC1 PHE 89 HD2 -0.07 0.13 -0.19 -0.04 7.28 7.10 3k7cC1 PHE 89 HE2 -0.13 -0.04 -0.12 -0.04 7.38 7.05 3k7cC1 PHE 89 HZ -0.10 -0.02 -0.10 -0.04 7.32 7.05 3k7cC1 ASN 90 H 0.15 0.77 0.14 -0.55 8.53 9.04 3k7cC1 ASN 90 HA 0.03 0.02 0.28 -0.75 4.76 4.34 3k7cC1 ASN 90 HB2 0.05 0.18 -0.15 -0.04 2.88 2.91 3k7cC1 ASN 90 HB3 0.03 -0.03 0.05 -0.04 2.79 2.79 3k7cC1 ASN 90 HD21 0.01 -0.03 -0.15 -0.04 7.03 6.82 3k7cC1 ASN 90 HD22 0.03 0.40 -0.10 -0.04 7.74 8.04 3k7cC1 ASN 91 H 0.08 0.11 -0.30 -0.55 8.53 7.87 3k7cC1 ASN 91 HA 0.02 0.21 0.86 -0.75 4.76 5.09 3k7cC1 ASN 91 HB2 -0.00 -0.02 0.16 -0.04 2.88 2.98 3k7cC1 ASN 91 HB3 -0.01 0.15 0.04 -0.04 2.79 2.93 3k7cC1 ASN 91 HD21 -0.07 -0.04 -0.07 -0.04 7.03 6.81 3k7cC1 ASN 91 HD22 -0.04 0.05 -0.03 -0.04 7.74 7.68 3k7cC1 ASP 92 H 0.06 0.50 -0.33 -0.55 8.40 8.08 3k7cC1 ASP 92 HA 0.03 0.06 0.27 -0.75 4.63 4.23 3k7cC1 ASP 92 HB2 0.01 0.00 -0.31 -0.04 2.71 2.37 3k7cC1 ASP 92 HB3 0.01 0.10 0.13 -0.04 2.70 2.91 3k7cC1 ASN 93 H 0.08 0.05 -0.40 -0.55 8.53 7.71 3k7cC1 ASN 93 HA 0.05 0.14 0.82 -0.75 4.76 5.02 3k7cC1 ASN 93 HB2 0.09 -0.03 -0.04 -0.04 2.88 2.85 3k7cC1 ASN 93 HB3 0.08 0.04 -0.02 -0.04 2.79 2.85 3k7cC1 ASN 93 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.95 3k7cC1 ASN 93 HD22 -0.02 -0.00 -0.04 -0.04 7.74 7.63 3k7cC1 ASN 94 H 0.06 0.19 0.18 -0.55 8.53 8.42 3k7cC1 ASN 94 HA 0.02 0.26 1.11 -0.75 4.76 5.39 3k7cC1 ASN 94 HB2 0.00 -0.05 -0.02 -0.04 2.88 2.78 3k7cC1 ASN 94 HB3 -0.04 0.01 -0.06 -0.04 2.79 2.66 3k7cC1 ASN 94 HD21 -0.02 0.02 -0.11 -0.04 7.03 6.89 3k7cC1 ASN 94 HD22 -0.01 -0.03 -0.09 -0.04 7.74 7.56 3k7cC1 GLN 95 H -0.07 0.77 0.39 -0.55 8.47 9.02 3k7cC1 GLN 95 HA 0.06 0.11 0.79 -0.75 4.36 4.57 3k7cC1 GLN 95 HB2 0.21 -0.01 0.04 -0.04 2.15 2.35 3k7cC1 GLN 95 HB3 0.13 -0.00 0.08 -0.04 2.02 2.19 3k7cC1 GLN 95 HG2 0.13 0.10 -0.05 -0.04 2.40 2.54 3k7cC1 GLN 95 HG3 0.34 -0.05 -0.50 -0.04 2.39 2.13 3k7cC1 GLN 95 HE21 0.01 0.00 -0.06 -0.04 6.97 6.88 3k7cC1 GLN 95 HE22 0.05 0.01 -0.10 -0.04 7.69 7.60 3k7cC1 SER 96 H 0.03 0.25 0.23 -0.55 8.46 8.42 3k7cC1 SER 96 HA -0.01 0.39 1.14 -0.75 4.49 5.27 3k7cC1 SER 96 HB2 -0.02 0.01 -0.15 -0.04 3.95 3.74 3k7cC1 SER 96 HB3 -0.02 -0.04 -0.21 -0.04 3.93 3.62 3k7cC1 SER 97 H 0.01 0.58 0.36 -0.55 8.46 8.86 3k7cC1 SER 97 HA 0.03 0.00 0.50 -0.75 4.49 4.26 3k7cC1 SER 97 HB2 0.06 0.00 0.15 -0.04 3.95 4.12 3k7cC1 SER 97 HB3 0.06 0.00 -0.04 -0.04 3.93 3.91 3k7cC1 ASN 98 H 0.03 0.16 0.16 -0.55 8.53 8.34 3k7cC1 ASN 98 HA -0.12 0.19 0.65 -0.75 4.76 4.72 3k7cC1 ASN 98 HB2 0.03 0.01 0.12 -0.04 2.88 3.00 3k7cC1 ASN 98 HB3 -0.53 0.03 -0.07 -0.04 2.79 2.17 3k7cC1 ASN 98 HD21 -0.02 0.02 -0.07 -0.04 7.03 6.92 3k7cC1 ASN 98 HD22 0.06 0.03 -0.02 -0.04 7.74 7.76 3k7cC1 VAL 99 H -0.14 0.73 0.44 -0.55 8.24 8.72 3k7cC1 VAL 99 HA 0.06 0.17 0.82 -0.75 4.13 4.43 3k7cC1 VAL 99 HB -0.06 -0.05 0.20 -0.04 2.12 2.17 3k7cC1 VAL 99 HG13 -0.12 0.00 -0.09 -0.04 0.97 0.72 3k7cC1 VAL 99 HG23 0.14 0.03 0.03 -0.04 0.95 1.11 3k7cC1 PHE 100 H 0.27 0.24 0.14 -0.55 8.34 8.44 3k7cC1 PHE 100 HA 0.00 0.29 1.11 -0.75 4.62 5.28 3k7cC1 PHE 100 HB2 -0.00 0.02 0.03 -0.04 3.15 3.16 3k7cC1 PHE 100 HB3 0.02 0.04 0.02 -0.04 3.06 3.09 3k7cC1 PHE 100 HD2 0.02 0.04 -0.04 -0.04 7.28 7.26 3k7cC1 PHE 100 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 3k7cC1 PHE 100 HZ 0.01 0.00 -0.04 -0.04 7.32 7.25 3k7cC1 LEU 101 H 0.18 0.62 0.44 -0.55 8.37 9.06 3k7cC1 LEU 101 HA 0.13 0.23 1.06 -0.75 4.35 5.02 3k7cC1 LEU 101 HB2 0.10 -0.10 -0.08 -0.04 1.64 1.52 3k7cC1 LEU 101 HB3 0.34 0.06 -0.10 -0.04 1.64 1.90 3k7cC1 LEU 101 HG -0.03 0.10 -0.43 -0.04 1.64 1.23 3k7cC1 LEU 101 HD13 -0.10 -0.03 -0.33 -0.04 0.93 0.44 3k7cC1 LEU 101 HD23 -0.03 -0.02 -0.27 -0.04 0.89 0.54 3k7cC1 ALA 102 H 0.21 0.65 0.38 -0.55 8.40 9.09 3k7cC1 ALA 102 HA 0.16 0.19 0.91 -0.75 4.34 4.84 3k7cC1 ALA 102 HB3 0.03 0.01 0.01 -0.04 1.41 1.41 3k7cC1 LYS 103 H -0.44 0.63 0.22 -0.55 8.42 8.29 3k7cC1 LYS 103 HA -0.67 0.29 0.68 -0.75 4.32 3.86 3k7cC1 LYS 103 HB2 -2.61 -0.04 -0.06 -0.04 1.87 -0.88 3k7cC1 LYS 103 HB3 -0.77 -0.05 0.19 -0.04 1.79 1.11 3k7cC1 LYS 103 HG2 -0.54 -0.11 -0.37 -0.04 1.46 0.41 3k7cC1 LYS 103 HG3 -1.31 0.02 -0.39 -0.04 1.46 -0.26 3k7cC1 LYS 103 HD2 -0.51 0.09 0.01 -0.04 1.69 1.24 3k7cC1 LYS 103 HD3 -0.35 -0.07 -0.03 -0.04 1.68 1.19 3k7cC1 LYS 104 H -0.21 0.65 0.20 -0.55 8.42 8.50 3k7cC1 LYS 104 HA -0.13 0.07 0.64 -0.75 4.32 4.15 3k7cC1 LYS 104 HB2 -0.07 0.06 0.05 -0.04 1.87 1.87 3k7cC1 LYS 104 HB3 -0.06 -0.01 0.01 -0.04 1.79 1.68 3k7cC1 LYS 104 HG2 -0.06 -0.01 0.02 -0.04 1.46 1.37 3k7cC1 LYS 104 HG3 -0.09 0.08 -0.29 -0.04 1.46 1.12 3k7cC1 LYS 104 HD2 -0.04 0.02 -0.12 -0.04 1.69 1.51 3k7cC1 LYS 104 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 3k7cC1 LYS 104 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.87 3k7cC1 LYS 104 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.88 3k7cC1 ASP 105 H -0.09 0.14 0.10 -0.55 8.40 8.00 3k7cC1 ASP 105 HA -0.06 0.03 0.34 -0.75 4.63 4.19 3k7cC1 ASP 105 HB2 -0.04 -0.04 -0.10 -0.04 2.71 2.48 3k7cC1 ASP 105 HB3 -0.05 0.19 -0.01 -0.04 2.70 2.79 3k7cC1 ARG 106 H -0.12 0.01 -0.22 -0.55 8.46 7.58 3k7cC1 ARG 106 HA -0.13 -0.02 0.21 -0.75 4.34 3.64 3k7cC1 ARG 106 HB2 -0.04 0.20 0.03 -0.04 1.90 2.04 3k7cC1 ARG 106 HB3 -0.04 -0.01 0.13 -0.04 1.80 1.85 3k7cC1 ARG 106 HG2 -0.04 -0.01 -0.03 -0.04 1.67 1.54 3k7cC1 ARG 106 HG3 -0.05 -0.13 -0.31 -0.04 1.67 1.14 3k7cC1 ARG 106 HD2 -0.02 0.07 -0.08 -0.04 3.22 3.15 3k7cC1 ARG 106 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.14 3k7cC1 LYS 107 H -0.12 0.44 -0.48 -0.55 8.42 7.71 3k7cC1 LYS 107 HA -0.00 0.15 0.92 -0.75 4.32 4.63 3k7cC1 TRP 108 H 0.27 0.15 0.08 -0.55 7.97 7.93 3k7cC1 TRP 108 HA 0.00 0.19 0.79 -0.75 4.62 4.85 3k7cC1 TRP 108 HB2 0.02 0.01 -0.08 -0.04 3.23 3.13 3k7cC1 TRP 108 HB3 0.00 -0.02 -0.19 -0.04 3.23 2.99 3k7cC1 TRP 108 HD1 0.01 0.18 -0.17 -0.04 7.22 7.19 3k7cC1 TRP 108 HE1 0.00 0.06 -0.03 -0.04 10.20 10.20 3k7cC1 TRP 108 HE3 0.00 0.04 -0.44 -0.04 7.59 7.15 3k7cC1 TRP 108 HZ2 0.00 0.07 -0.08 -0.04 7.44 7.39 3k7cC1 TRP 108 HZ3 0.01 -0.08 -0.54 -0.04 7.13 6.48 3k7cC1 TRP 108 HH2 0.00 0.03 -0.34 -0.04 7.19 6.84 3k7cC1 LEU 109 H 0.17 0.59 0.40 -0.55 8.37 8.97 3k7cC1 LEU 109 HA 0.11 0.23 0.86 -0.75 4.35 4.80 3k7cC1 LEU 109 HB2 0.04 -0.11 0.07 -0.04 1.64 1.59 3k7cC1 LEU 109 HB3 0.04 0.11 0.12 -0.04 1.64 1.87 3k7cC1 LEU 109 HG 0.03 0.00 -0.43 -0.04 1.64 1.20 3k7cC1 LEU 109 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.79 3k7cC1 LEU 109 HD23 0.04 0.06 -0.03 -0.04 0.89 0.92 3k7cC1 VAL 110 H -0.00 0.51 0.23 -0.55 8.24 8.43 3k7cC1 VAL 110 HA -0.07 0.14 0.79 -0.75 4.13 4.23 3k7cC1 VAL 110 HB -0.31 -0.05 -0.07 -0.04 2.12 1.64 3k7cC1 VAL 110 HG13 -0.49 0.02 -0.01 -0.04 0.97 0.45 3k7cC1 VAL 110 HG23 -0.94 0.00 -0.03 -0.04 0.95 -0.06 3k7cC1 LEU 111 H 0.04 0.65 0.32 -0.55 8.37 8.83 3k7cC1 LEU 111 HA 0.01 0.12 0.87 -0.75 4.35 4.60 3k7cC1 LEU 111 HB2 0.06 -0.04 -0.10 -0.04 1.64 1.53 3k7cC1 LEU 111 HB3 0.00 0.06 0.04 -0.04 1.64 1.70 3k7cC1 LEU 111 HG 0.08 -0.03 -0.17 -0.04 1.64 1.47 3k7cC1 LEU 111 HD13 0.05 -0.00 -0.12 -0.04 0.93 0.82 3k7cC1 LEU 111 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 3k7cC1 LEU 112 H 0.00 0.17 0.11 -0.55 8.37 8.10 3k7cC1 LEU 112 HA 0.03 0.11 0.70 -0.75 4.35 4.44 3k7cC1 LEU 112 HB2 0.00 -0.00 0.10 -0.04 1.64 1.69 3k7cC1 LEU 112 HB3 0.01 -0.01 0.00 -0.04 1.64 1.60 3k7cC1 LEU 112 HG 0.02 0.01 -0.05 -0.04 1.64 1.58 3k7cC1 LEU 112 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 3k7cC1 LEU 112 HD23 0.03 0.02 -0.05 -0.04 0.89 0.85 3k7cC1 LYS 113 H 0.02 0.19 0.06 -0.55 8.42 8.13 3k7cC1 LYS 113 HA -0.23 0.12 0.29 -0.75 4.32 3.75 3k7cC1 LYS 113 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 3k7cC1 LYS 113 HB3 -0.07 0.01 0.06 -0.04 1.79 1.75 3k7cC1 LYS 113 HG2 0.13 -0.02 -0.01 -0.04 1.46 1.52 3k7cC1 LYS 113 HG3 0.14 0.04 0.09 -0.04 1.46 1.69 3k7cC1 LYS 113 HD2 0.11 0.00 0.05 -0.04 1.69 1.81 3k7cC1 LYS 113 HD3 0.23 -0.04 0.03 -0.04 1.68 1.86