============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 21 0.840 17.779 -13.669 6.073 -99.200 -91.000 TYR 24 0.840 10.155 -14.604 2.915 -99.200 -91.000 TYR 42 0.840 22.262 0.293 11.027 -99.200 -91.000 HIS 52 0.900 29.272 -15.607 7.978 -99.200 -91.000 TYR 59 0.840 13.342 -6.092 20.149 -99.200 -91.000 TYR 65 0.840 12.194 -10.708 21.844 -99.200 -91.000 HIS 68 0.900 9.588 -7.653 16.164 -99.200 -91.000 HIS 73 0.900 5.139 -6.787 11.845 -99.200 -91.000 PHE 74 1.000 9.858 -12.753 14.685 -99.200 -91.000 TYR 77 0.840 13.089 -12.695 9.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kkfA1 GLY 0 HA2 0.01 0.02 0.16 -0.51 4.01 3.69 3kkfA1 GLY 0 HA3 0.00 -0.06 0.17 -0.51 4.01 3.62 3kkfA1 ALA 28 H 0.00 0.13 0.08 -0.55 8.40 8.07 3kkfA1 ALA 28 HA -0.00 0.07 0.32 -0.75 4.34 3.97 3kkfA1 ALA 28 HB3 -0.00 -0.01 -0.08 -0.04 1.41 1.27 3kkfA1 GLU 29 H 0.00 0.05 -0.29 -0.55 8.60 7.81 3kkfA1 GLU 29 HA 0.00 0.11 0.32 -0.75 4.29 3.97 3kkfA1 GLU 29 HB2 0.00 0.00 -0.01 -0.04 2.09 2.04 3kkfA1 GLU 29 HB3 0.00 0.03 0.09 -0.04 1.99 2.07 3kkfA1 GLU 29 HG2 -0.00 -0.10 0.00 -0.04 2.34 2.20 3kkfA1 GLU 29 HG3 0.00 0.01 0.01 -0.04 2.34 2.31 3kkfA1 ASN 30 H 0.01 0.38 -0.26 -0.55 8.53 8.12 3kkfA1 ASN 30 HA 0.01 0.24 0.91 -0.75 4.76 5.17 3kkfA1 ASN 30 HB2 0.01 -0.10 0.24 -0.04 2.88 2.99 3kkfA1 ASN 30 HB3 0.01 -0.06 -0.01 -0.04 2.79 2.68 3kkfA1 ASN 30 HD21 0.02 -0.04 0.05 -0.04 7.03 7.02 3kkfA1 ASN 30 HD22 0.01 -0.09 0.09 -0.04 7.74 7.70 3kkfA1 ASN 31 H 0.01 0.25 -0.10 -0.55 8.53 8.14 3kkfA1 ASN 31 HA 0.03 0.25 0.20 -0.75 4.76 4.49 3kkfA1 ASN 31 HB2 0.00 -0.01 0.11 -0.04 2.88 2.94 3kkfA1 ASN 31 HB3 0.01 -0.04 0.10 -0.04 2.79 2.82 3kkfA1 ASN 31 HD21 -0.00 -0.08 -0.13 -0.04 7.03 6.78 3kkfA1 ASN 31 HD22 -0.01 -0.07 -0.00 -0.04 7.74 7.62 3kkfA1 VAL 33 HA 0.00 0.05 0.48 -0.75 4.13 3.91 3kkfA1 VAL 33 HB -0.00 0.20 0.11 -0.04 2.12 2.39 3kkfA1 VAL 33 HG13 -0.01 -0.04 -0.16 -0.04 0.97 0.72 3kkfA1 VAL 33 HG23 -0.01 -0.00 -0.33 -0.04 0.95 0.57 3kkfA1 ARG 34 H 0.01 0.54 0.37 -0.55 8.46 8.83 3kkfA1 ARG 34 HA 0.01 0.25 0.86 -0.75 4.34 4.71 3kkfA1 ARG 34 HB2 -0.01 0.06 -0.24 -0.04 1.90 1.68 3kkfA1 ARG 34 HB3 0.06 -0.11 -0.04 -0.04 1.80 1.67 3kkfA1 ARG 34 HG2 0.03 0.00 -0.31 -0.04 1.67 1.35 3kkfA1 ARG 34 HG3 -0.00 0.06 -0.48 -0.04 1.67 1.21 3kkfA1 ARG 34 HD2 -0.02 -0.06 -0.21 -0.04 3.22 2.89 3kkfA1 ARG 34 HD3 -0.11 0.03 -0.15 -0.04 3.22 2.95 3kkfA1 LEU 35 H 0.02 0.66 0.28 -0.55 8.37 8.78 3kkfA1 LEU 35 HA 0.04 0.33 1.09 -0.75 4.35 5.06 3kkfA1 LEU 35 HB2 0.03 -0.03 0.14 -0.04 1.64 1.74 3kkfA1 LEU 35 HB3 0.04 -0.03 -0.04 -0.04 1.64 1.57 3kkfA1 LEU 35 HG 0.02 0.01 -0.12 -0.04 1.64 1.51 3kkfA1 LEU 35 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 3kkfA1 LEU 35 HD23 0.03 0.01 -0.04 -0.04 0.89 0.84 3kkfA1 SER 36 H 0.07 0.56 0.26 -0.55 8.46 8.81 3kkfA1 SER 36 HA 0.07 0.35 1.08 -0.75 4.49 5.24 3kkfA1 SER 36 HB2 0.12 -0.07 0.14 -0.04 3.95 4.10 3kkfA1 SER 36 HB3 0.12 0.02 -0.04 -0.04 3.93 3.99 3kkfA1 ARG 37 H 0.04 0.61 0.29 -0.55 8.46 8.86 3kkfA1 ARG 37 HA 0.04 0.00 1.03 -0.75 4.34 4.66 3kkfA1 ARG 37 HB2 0.02 0.00 0.15 -0.04 1.90 2.04 3kkfA1 ARG 37 HB3 0.02 0.00 -0.00 -0.04 1.80 1.77 3kkfA1 ARG 37 HG2 0.04 0.01 -0.02 -0.04 1.67 1.66 3kkfA1 ARG 37 HG3 0.04 0.00 -0.26 -0.04 1.67 1.41 3kkfA1 ARG 37 HD2 0.03 0.00 -0.07 -0.04 3.22 3.14 3kkfA1 ARG 37 HD3 0.03 0.00 -0.07 -0.04 3.22 3.14 3kkfA1 ILE 38 H 0.01 0.85 0.36 -0.55 8.25 8.92 3kkfA1 ILE 38 HA -0.04 0.20 0.99 -0.75 4.18 4.58 3kkfA1 ILE 38 HB -0.02 -0.05 0.03 -0.04 1.89 1.81 3kkfA1 ILE 38 HG12 0.08 0.07 -0.23 -0.04 1.49 1.37 3kkfA1 ILE 38 HG13 0.07 -0.12 -0.50 -0.04 1.21 0.63 3kkfA1 ILE 38 HG23 -0.11 0.01 -0.12 -0.04 0.93 0.67 3kkfA1 ILE 38 HD13 0.23 0.00 -0.16 -0.04 0.88 0.92 3kkfA1 ILE 39 H -0.13 0.30 0.20 -0.55 8.25 8.07 3kkfA1 ILE 39 HA -0.32 0.31 1.05 -0.75 4.18 4.46 3kkfA1 ILE 39 HB -0.18 -0.03 0.13 -0.04 1.89 1.77 3kkfA1 ILE 39 HG12 -1.06 0.01 -0.00 -0.04 1.49 0.40 3kkfA1 ILE 39 HG13 -0.28 -0.05 -0.27 -0.04 1.21 0.57 3kkfA1 ILE 39 HG23 -0.22 -0.00 -0.12 -0.04 0.93 0.54 3kkfA1 ILE 39 HD13 -0.16 0.01 -0.06 -0.04 0.88 0.63 3kkfA1 ILE 40 H -0.17 0.69 0.25 -0.55 8.25 8.47 3kkfA1 ILE 40 HA -0.21 0.00 0.89 -0.75 4.18 4.11 3kkfA1 ILE 40 HB -0.20 0.00 0.05 -0.04 1.89 1.69 3kkfA1 ILE 40 HG12 -1.75 0.00 -0.08 -0.04 1.49 -0.38 3kkfA1 ILE 40 HG13 -0.61 0.00 -0.22 -0.04 1.21 0.34 3kkfA1 ILE 40 HG23 -0.17 0.03 -0.15 -0.04 0.93 0.61 3kkfA1 ILE 40 HD13 -0.31 0.04 -0.14 -0.04 0.88 0.42 3kkfA1 ASP 41 H -0.09 0.30 0.11 -0.55 8.40 8.17 3kkfA1 ASP 41 HA -0.03 0.00 0.49 -0.75 4.63 4.34 3kkfA1 ASP 41 HB2 -0.03 0.00 0.14 -0.04 2.71 2.78 3kkfA1 ASP 41 HB3 -0.02 0.00 0.09 -0.04 2.70 2.73 3kkfA1 PRO 42 HA 0.01 0.05 0.34 -0.51 4.44 4.33 3kkfA1 PRO 42 HB2 0.01 0.05 0.06 -0.04 2.28 2.36 3kkfA1 PRO 42 HB3 0.02 0.03 0.12 -0.04 2.02 2.14 3kkfA1 PRO 42 HG2 0.02 0.08 0.11 -0.04 2.03 2.19 3kkfA1 PRO 42 HG3 0.03 0.05 0.13 -0.04 2.03 2.19 3kkfA1 PRO 42 HD2 0.00 0.10 0.23 -0.04 3.68 3.97 3kkfA1 PRO 42 HD3 -0.01 0.23 0.29 -0.04 3.65 4.13 3kkfA1 GLU 43 H 0.01 0.14 -0.27 -0.55 8.60 7.93 3kkfA1 GLU 43 HA 0.02 0.12 0.43 -0.75 4.29 4.11 3kkfA1 GLU 43 HB2 0.01 0.02 0.01 -0.04 2.09 2.09 3kkfA1 GLU 43 HB3 0.01 0.04 0.08 -0.04 1.99 2.09 3kkfA1 GLU 43 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 3kkfA1 GLU 43 HG3 0.01 0.02 0.01 -0.04 2.34 2.35 3kkfA1 ARG 44 H 0.02 0.51 -0.41 -0.55 8.46 8.03 3kkfA1 ARG 44 HA 0.05 0.18 0.85 -0.75 4.34 4.67 3kkfA1 ARG 44 HB2 0.04 0.06 -0.03 -0.04 1.90 1.93 3kkfA1 ARG 44 HB3 0.07 -0.01 0.11 -0.04 1.80 1.92 3kkfA1 ARG 44 HG2 0.01 -0.12 -0.12 -0.04 1.67 1.40 3kkfA1 ARG 44 HG3 0.01 0.14 -0.06 -0.04 1.67 1.72 3kkfA1 ARG 44 HD2 0.03 0.04 -0.48 -0.04 3.22 2.77 3kkfA1 ARG 44 HD3 0.02 0.05 -0.11 -0.04 3.22 3.14 3kkfA1 LEU 45 H 0.05 0.45 -0.23 -0.55 8.37 8.09 3kkfA1 LEU 45 HA 0.12 0.08 0.20 -0.75 4.35 4.00 3kkfA1 LEU 45 HB2 0.04 0.09 0.05 -0.04 1.64 1.78 3kkfA1 LEU 45 HB3 0.05 0.03 0.07 -0.04 1.64 1.76 3kkfA1 LEU 45 HG 0.09 -0.05 -0.19 -0.04 1.64 1.44 3kkfA1 LEU 45 HD13 0.09 0.01 -0.01 -0.04 0.93 0.99 3kkfA1 LEU 45 HD23 0.05 0.03 -0.21 -0.04 0.89 0.71 3kkfA1 GLU 46 H 0.06 0.18 -0.16 -0.55 8.60 8.13 3kkfA1 GLU 46 HA 0.06 0.00 0.39 -0.75 4.29 3.99 3kkfA1 GLU 46 HB2 0.04 -0.09 0.07 -0.04 2.09 2.07 3kkfA1 GLU 46 HB3 0.04 0.00 0.03 -0.04 1.99 2.02 3kkfA1 GLU 46 HG2 0.02 0.00 -0.13 -0.04 2.34 2.19 3kkfA1 GLU 46 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 3kkfA1 GLU 47 H 0.09 0.18 -0.23 -0.55 8.60 8.10 3kkfA1 GLU 47 HA 0.05 0.00 0.39 -0.75 4.29 3.98 3kkfA1 GLU 47 HB2 0.14 0.15 0.11 -0.04 2.09 2.45 3kkfA1 GLU 47 HB3 0.20 0.00 -0.01 -0.04 1.99 2.14 3kkfA1 GLU 47 HG2 0.06 0.00 0.03 -0.04 2.34 2.39 3kkfA1 GLU 47 HG3 0.06 0.00 0.04 -0.04 2.34 2.40 3kkfA1 TYR 48 H 0.25 0.56 -0.13 -0.55 8.29 8.41 3kkfA1 TYR 48 HA 0.18 0.09 0.38 -0.75 4.56 4.46 3kkfA1 TYR 48 HB2 0.06 0.06 0.03 -0.04 3.06 3.16 3kkfA1 TYR 48 HB3 0.07 0.03 0.11 -0.04 2.98 3.14 3kkfA1 TYR 48 HD2 0.05 0.05 -0.10 -0.04 7.15 7.11 3kkfA1 TYR 48 HE2 0.08 0.04 -0.10 -0.04 6.85 6.83 3kkfA1 ASN 49 H 0.18 0.57 -0.10 -0.55 8.53 8.65 3kkfA1 ASN 49 HA -0.05 0.01 0.37 -0.75 4.76 4.34 3kkfA1 ASN 49 HB2 0.07 0.02 0.14 -0.04 2.88 3.07 3kkfA1 ASN 49 HB3 0.03 -0.00 -0.01 -0.04 2.79 2.76 3kkfA1 ASN 49 HD21 0.11 0.04 -0.05 -0.04 7.03 7.08 3kkfA1 ASN 49 HD22 0.09 -0.08 -0.08 -0.04 7.74 7.63 3kkfA1 ALA 50 H 0.01 0.40 -0.25 -0.55 8.40 8.02 3kkfA1 ALA 50 HA -0.05 0.03 0.49 -0.75 4.34 4.05 3kkfA1 ALA 50 HB3 -0.09 0.02 0.10 -0.04 1.41 1.41 3kkfA1 TYR 51 H 0.07 0.50 -0.07 -0.55 8.29 8.24 3kkfA1 TYR 51 HA -0.02 0.03 0.44 -0.75 4.56 4.26 3kkfA1 TYR 51 HB2 -0.06 0.12 0.16 -0.04 3.06 3.23 3kkfA1 TYR 51 HB3 0.12 -0.04 -0.05 -0.04 2.98 2.97 3kkfA1 TYR 51 HD2 0.01 0.02 -0.11 -0.04 7.15 7.03 3kkfA1 TYR 51 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.76 3kkfA1 LEU 52 H -0.17 0.66 -0.07 -0.55 8.37 8.25 3kkfA1 LEU 52 HA -0.43 0.01 0.39 -0.75 4.35 3.57 3kkfA1 LEU 52 HB2 -0.58 0.03 0.02 -0.04 1.64 1.07 3kkfA1 LEU 52 HB3 -0.26 0.03 0.09 -0.04 1.64 1.46 3kkfA1 LEU 52 HG -0.14 0.01 -0.28 -0.04 1.64 1.18 3kkfA1 LEU 52 HD13 -0.32 -0.01 -0.04 -0.04 0.93 0.51 3kkfA1 LEU 52 HD23 0.11 -0.01 -0.12 -0.04 0.89 0.83 3kkfA1 LYS 53 H -0.09 0.73 -0.04 -0.55 8.42 8.46 3kkfA1 LYS 53 HA -0.07 0.02 0.40 -0.75 4.32 3.91 3kkfA1 LYS 53 HB2 -0.05 0.02 0.13 -0.04 1.87 1.94 3kkfA1 LYS 53 HB3 -0.05 0.05 0.13 -0.04 1.79 1.88 3kkfA1 LYS 53 HG2 -0.04 -0.01 -0.11 -0.04 1.46 1.25 3kkfA1 LYS 53 HG3 -0.05 -0.01 0.06 -0.04 1.46 1.42 3kkfA1 LYS 53 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.59 3kkfA1 LYS 53 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 3kkfA1 GLU 54 H -0.05 0.49 -0.19 -0.55 8.60 8.31 3kkfA1 GLU 54 HA -0.03 0.03 0.44 -0.75 4.29 3.98 3kkfA1 GLU 54 HB2 -0.05 0.02 0.13 -0.04 2.09 2.16 3kkfA1 GLU 54 HB3 -0.01 0.13 0.17 -0.04 1.99 2.23 3kkfA1 GLU 54 HG2 0.01 -0.04 -0.24 -0.04 2.34 2.02 3kkfA1 GLU 54 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 3kkfA1 GLU 55 H -0.04 0.52 -0.18 -0.55 8.60 8.35 3kkfA1 GLU 55 HA 0.08 0.00 0.33 -0.75 4.29 3.95 3kkfA1 GLU 55 HB2 0.03 0.08 0.12 -0.04 2.09 2.28 3kkfA1 GLU 55 HB3 -0.23 0.00 0.10 -0.04 1.99 1.82 3kkfA1 GLU 55 HG2 0.27 -0.13 -0.25 -0.04 2.34 2.19 3kkfA1 GLU 55 HG3 0.11 0.03 -0.05 -0.04 2.34 2.38 3kkfA1 ILE 56 H -0.07 0.63 -0.12 -0.55 8.25 8.14 3kkfA1 ILE 56 HA 0.03 -0.02 0.47 -0.75 4.18 3.90 3kkfA1 ILE 56 HB -0.06 0.08 0.17 -0.04 1.89 2.04 3kkfA1 ILE 56 HG12 -0.02 -0.07 0.01 -0.04 1.49 1.37 3kkfA1 ILE 56 HG13 -0.11 0.08 0.04 -0.04 1.21 1.18 3kkfA1 ILE 56 HG23 -0.03 -0.00 -0.04 -0.04 0.93 0.82 3kkfA1 ILE 56 HD13 -0.06 0.01 -0.07 -0.04 0.88 0.72 3kkfA1 GLU 57 H -0.04 0.55 -0.07 -0.55 8.60 8.50 3kkfA1 GLU 57 HA -0.03 0.04 0.41 -0.75 4.29 3.95 3kkfA1 GLU 57 HB2 -0.04 0.05 0.20 -0.04 2.09 2.27 3kkfA1 GLU 57 HB3 -0.03 -0.04 0.02 -0.04 1.99 1.90 3kkfA1 GLU 57 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.29 3kkfA1 GLU 57 HG3 -0.04 0.08 0.11 -0.04 2.34 2.45 3kkfA1 VAL 58 H -0.05 0.52 -0.11 -0.55 8.24 8.04 3kkfA1 VAL 58 HA -0.12 0.02 0.43 -0.75 4.13 3.71 3kkfA1 VAL 58 HB -0.21 0.00 0.11 -0.04 2.12 1.98 3kkfA1 VAL 58 HG13 -0.52 -0.03 -0.08 -0.04 0.97 0.29 3kkfA1 VAL 58 HG23 -0.06 0.03 0.03 -0.04 0.95 0.92 3kkfA1 SER 59 H -0.02 0.51 -0.19 -0.55 8.46 8.20 3kkfA1 SER 59 HA 0.09 -0.09 0.25 -0.75 4.49 3.99 3kkfA1 SER 59 HB2 0.11 0.16 0.17 -0.04 3.95 4.35 3kkfA1 SER 59 HB3 0.18 -0.10 0.12 -0.04 3.93 4.09 3kkfA1 ARG 61 HA -0.01 0.00 0.35 -0.75 4.34 3.92 3kkfA1 ARG 61 HB2 -0.03 0.00 0.15 -0.04 1.90 1.98 3kkfA1 ARG 61 HB3 -0.06 0.05 0.15 -0.04 1.80 1.90 3kkfA1 ARG 61 HG2 -0.02 -0.01 -0.24 -0.04 1.67 1.36 3kkfA1 ARG 61 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.58 3kkfA1 LEU 62 H -0.04 0.64 -0.61 -0.55 8.37 7.82 3kkfA1 LEU 62 HA 0.00 0.13 0.82 -0.75 4.35 4.56 3kkfA1 LEU 62 HB2 -0.04 0.05 0.02 -0.04 1.64 1.64 3kkfA1 LEU 62 HB3 0.03 -0.11 0.04 -0.04 1.64 1.56 3kkfA1 LEU 62 HG -0.10 0.15 0.01 -0.04 1.64 1.66 3kkfA1 LEU 62 HD13 -0.06 -0.05 -0.02 -0.04 0.93 0.77 3kkfA1 LEU 62 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 3kkfA1 GLU 63 H 0.04 0.68 0.23 -0.55 8.60 9.00 3kkfA1 GLU 63 HA 0.07 0.17 0.93 -0.75 4.29 4.71 3kkfA1 GLU 63 HB2 0.11 0.17 0.28 -0.04 2.09 2.60 3kkfA1 GLU 63 HB3 0.12 -0.18 0.06 -0.04 1.99 1.95 3kkfA1 GLU 63 HG2 0.18 0.02 -0.11 -0.04 2.34 2.39 3kkfA1 GLU 63 HG3 0.21 0.05 -0.01 -0.04 2.34 2.55 3kkfA1 PRO 64 HA 0.02 0.19 0.38 -0.51 4.44 4.52 3kkfA1 PRO 64 HB2 0.03 -0.05 0.03 -0.04 2.28 2.25 3kkfA1 PRO 64 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 3kkfA1 PRO 64 HG2 0.02 -0.00 0.09 -0.04 2.03 2.10 3kkfA1 PRO 64 HG3 0.02 0.09 0.03 -0.04 2.03 2.14 3kkfA1 PRO 64 HD2 0.04 -0.01 0.25 -0.04 3.68 3.92 3kkfA1 PRO 64 HD3 0.04 0.47 0.25 -0.04 3.65 4.36 3kkfA1 GLY 65 H 0.05 0.07 -0.27 -0.55 8.43 7.74 3kkfA1 GLY 65 HA2 0.05 0.10 0.47 -0.51 4.01 4.12 3kkfA1 GLY 65 HA3 0.07 -0.08 0.28 -0.51 4.01 3.76 3kkfA1 VAL 66 H 0.05 0.44 -0.34 -0.55 8.24 7.84 3kkfA1 VAL 66 HA -0.03 0.00 0.83 -0.75 4.13 4.18 3kkfA1 VAL 66 HB 0.01 0.26 0.20 -0.04 2.12 2.55 3kkfA1 VAL 66 HG13 -0.14 -0.02 -0.17 -0.04 0.97 0.59 3kkfA1 VAL 66 HG23 0.03 -0.05 -0.00 -0.04 0.95 0.89 3kkfA1 LEU 67 H -0.12 0.44 0.26 -0.55 8.37 8.41 3kkfA1 LEU 67 HA -0.03 0.18 0.59 -0.75 4.35 4.33 3kkfA1 LEU 67 HB2 -0.07 -0.02 -0.06 -0.04 1.64 1.45 3kkfA1 LEU 67 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.51 3kkfA1 LEU 67 HG -0.01 -0.07 -0.21 -0.04 1.64 1.31 3kkfA1 LEU 67 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 3kkfA1 LEU 67 HD23 -0.00 0.03 -0.14 -0.04 0.89 0.74 3kkfA1 VAL 68 H -0.17 0.38 0.26 -0.55 8.24 8.16 3kkfA1 VAL 68 HA -0.04 0.15 0.13 -0.75 4.13 3.61 3kkfA1 VAL 68 HB -0.03 0.12 -0.08 -0.04 2.12 2.09 3kkfA1 VAL 68 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 3kkfA1 VAL 68 HG23 0.06 0.00 -0.04 -0.04 0.95 0.93 3kkfA1 LEU 69 H -0.02 0.31 -0.05 -0.55 8.37 8.06 3kkfA1 LEU 69 HA -0.05 0.14 0.64 -0.75 4.35 4.33 3kkfA1 LEU 69 HB2 -0.03 0.04 0.18 -0.04 1.64 1.79 3kkfA1 LEU 69 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.60 3kkfA1 LEU 69 HG -0.14 -0.02 -0.32 -0.04 1.64 1.12 3kkfA1 LEU 69 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 3kkfA1 LEU 69 HD23 -0.13 0.00 0.05 -0.04 0.89 0.77 3kkfA1 TYR 70 H 0.10 0.71 0.09 -0.55 8.29 8.64 3kkfA1 TYR 70 HA -0.01 0.17 0.87 -0.75 4.56 4.83 3kkfA1 TYR 70 HB2 -0.03 0.01 0.02 -0.04 3.06 3.03 3kkfA1 TYR 70 HB3 -0.02 -0.07 0.21 -0.04 2.98 3.06 3kkfA1 TYR 70 HD2 -0.01 -0.04 -0.07 -0.04 7.15 6.99 3kkfA1 TYR 70 HE2 -0.00 -0.02 -0.05 -0.04 6.85 6.74 3kkfA1 ALA 71 H -0.20 0.23 0.11 -0.55 8.40 8.00 3kkfA1 ALA 71 HA 0.01 0.23 0.91 -0.75 4.34 4.74 3kkfA1 ALA 71 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.30 3kkfA1 VAL 72 H 0.03 0.71 0.41 -0.55 8.24 8.84 3kkfA1 VAL 72 HA -0.04 0.14 0.76 -0.75 4.13 4.24 3kkfA1 VAL 72 HB 0.05 0.00 0.07 -0.04 2.12 2.20 3kkfA1 VAL 72 HG13 0.12 0.02 -0.20 -0.04 0.97 0.88 3kkfA1 VAL 72 HG23 0.08 0.01 -0.04 -0.04 0.95 0.96 3kkfA1 ALA 73 H 0.02 0.19 0.15 -0.55 8.40 8.22 3kkfA1 ALA 73 HA 0.06 0.27 1.00 -0.75 4.34 4.91 3kkfA1 ALA 73 HB3 0.05 0.02 0.05 -0.04 1.41 1.48 3kkfA1 GLU 74 H 0.07 0.67 0.23 -0.55 8.60 9.02 3kkfA1 GLU 74 HA 0.03 0.06 0.48 -0.75 4.29 4.10 3kkfA1 GLU 74 HB2 0.01 0.11 0.14 -0.04 2.09 2.32 3kkfA1 GLU 74 HB3 -0.01 -0.13 0.04 -0.04 1.99 1.85 3kkfA1 GLU 74 HG2 0.04 0.00 -0.02 -0.04 2.34 2.32 3kkfA1 GLU 74 HG3 0.08 0.24 0.05 -0.04 2.34 2.68 3kkfA1 LYS 75 H 0.01 0.17 0.18 -0.55 8.42 8.23 3kkfA1 LYS 75 HA 0.01 0.00 0.31 -0.75 4.32 3.89 3kkfA1 LYS 75 HB2 0.01 0.00 0.13 -0.04 1.87 1.96 3kkfA1 LYS 75 HB3 0.01 0.00 0.04 -0.04 1.79 1.80 3kkfA1 LYS 75 HG2 0.01 0.03 0.04 -0.04 1.46 1.51 3kkfA1 LYS 75 HG3 0.02 0.00 0.10 -0.04 1.46 1.54 3kkfA1 LYS 75 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 3kkfA1 LYS 75 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 3kkfA1 LYS 75 HE2 0.02 0.01 0.03 -0.04 2.99 3.01 3kkfA1 LYS 75 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 3kkfA1 GLU 76 H -0.01 0.07 -0.17 -0.55 8.60 7.94 3kkfA1 GLU 76 HA -0.02 0.00 0.51 -0.75 4.29 4.03 3kkfA1 GLU 76 HB2 -0.04 0.00 0.01 -0.04 2.09 2.01 3kkfA1 GLU 76 HB3 -0.04 0.00 0.00 -0.04 1.99 1.91 3kkfA1 GLU 76 HG2 -0.01 -0.09 0.01 -0.04 2.34 2.21 3kkfA1 GLU 76 HG3 -0.02 0.04 0.01 -0.04 2.34 2.33 3kkfA1 ARG 77 H -0.03 0.12 -0.53 -0.55 8.46 7.47 3kkfA1 ARG 77 HA -0.04 0.00 0.70 -0.75 4.34 4.24 3kkfA1 ARG 77 HB2 -0.29 0.00 0.12 -0.04 1.90 1.69 3kkfA1 ARG 77 HB3 -0.29 -0.03 0.09 -0.04 1.80 1.53 3kkfA1 ARG 77 HG2 -0.14 0.09 -0.00 -0.04 1.67 1.57 3kkfA1 ARG 77 HG3 -0.14 0.00 -0.48 -0.04 1.67 1.00 3kkfA1 ARG 77 HD2 -0.67 0.01 -0.02 -0.04 3.22 2.50 3kkfA1 ARG 77 HD3 -0.22 0.00 -0.05 -0.04 3.22 2.92 3kkfA1 PRO 78 HA 0.04 0.18 0.28 -0.51 4.44 4.43 3kkfA1 PRO 78 HB2 0.04 -0.00 -0.01 -0.04 2.28 2.27 3kkfA1 PRO 78 HB3 0.03 0.08 0.04 -0.04 2.02 2.13 3kkfA1 PRO 78 HG2 0.03 -0.02 0.02 -0.04 2.03 2.02 3kkfA1 PRO 78 HG3 0.02 0.08 0.02 -0.04 2.03 2.12 3kkfA1 PRO 78 HD2 0.01 0.11 0.08 -0.04 3.68 3.83 3kkfA1 PRO 78 HD3 0.01 0.27 -0.14 -0.04 3.65 3.75 3kkfA1 ASN 79 H 0.09 0.07 -0.38 -0.55 8.53 7.76 3kkfA1 ASN 79 HA 0.03 0.14 0.69 -0.75 4.76 4.87 3kkfA1 ASN 79 HB2 -0.01 0.07 0.14 -0.04 2.88 3.03 3kkfA1 ASN 79 HB3 0.04 -0.04 0.02 -0.04 2.79 2.77 3kkfA1 ASN 79 HD21 0.11 -0.01 -0.02 -0.04 7.03 7.07 3kkfA1 ASN 79 HD22 0.00 0.41 0.10 -0.04 7.74 8.21 3kkfA1 HIS 80 H 0.20 0.52 -0.15 -0.55 8.41 8.43 3kkfA1 HIS 80 HA -0.02 0.28 0.99 -0.75 4.63 5.13 3kkfA1 HIS 80 HB2 0.01 0.06 0.28 -0.04 3.26 3.57 3kkfA1 HIS 80 HB3 0.01 0.00 0.07 -0.04 3.20 3.23 3kkfA1 HIS 80 HD2 -0.01 -0.16 -0.25 -0.04 6.97 6.50 3kkfA1 HIS 80 HE1 -0.00 0.03 -0.03 -0.04 7.75 7.70 3kkfA1 VAL 81 H -0.00 0.59 0.25 -0.55 8.24 8.53 3kkfA1 VAL 81 HA 0.07 0.31 1.11 -0.75 4.13 4.87 3kkfA1 VAL 81 HB 0.06 -0.06 0.04 -0.04 2.12 2.12 3kkfA1 VAL 81 HG13 0.13 0.00 -0.22 -0.04 0.97 0.84 3kkfA1 VAL 81 HG23 0.11 -0.02 -0.21 -0.04 0.95 0.79 3kkfA1 THR 82 H 0.07 0.59 0.35 -0.55 8.28 8.73 3kkfA1 THR 82 HA 0.06 0.30 1.11 -0.75 4.39 5.11 3kkfA1 THR 82 HB 0.07 -0.03 0.12 -0.04 4.32 4.44 3kkfA1 THR 82 HG23 0.06 -0.00 -0.17 -0.04 1.22 1.07 3kkfA1 ILE 83 H 0.08 0.66 0.31 -0.55 8.25 8.75 3kkfA1 ILE 83 HA 0.07 0.32 1.03 -0.75 4.18 4.84 3kkfA1 ILE 83 HB 0.10 -0.07 0.04 -0.04 1.89 1.91 3kkfA1 ILE 83 HG12 0.07 0.00 -0.24 -0.04 1.49 1.28 3kkfA1 ILE 83 HG13 0.11 -0.01 -0.27 -0.04 1.21 1.00 3kkfA1 ILE 83 HG23 0.05 0.01 -0.41 -0.04 0.93 0.54 3kkfA1 ILE 83 HD13 0.13 0.00 -0.14 -0.04 0.88 0.83 3kkfA1 LEU 84 H 0.11 0.64 0.20 -0.55 8.37 8.78 3kkfA1 LEU 84 HA 0.03 0.19 0.88 -0.75 4.35 4.69 3kkfA1 LEU 84 HB2 0.05 0.00 0.09 -0.04 1.64 1.74 3kkfA1 LEU 84 HB3 0.10 -0.02 0.20 -0.04 1.64 1.88 3kkfA1 LEU 84 HG -0.02 -0.03 -0.33 -0.04 1.64 1.22 3kkfA1 LEU 84 HD13 -0.01 0.03 -0.06 -0.04 0.93 0.85 3kkfA1 LEU 84 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.74 3kkfA1 GLU 85 H 0.00 0.80 0.35 -0.55 8.60 9.21 3kkfA1 GLU 85 HA -0.16 0.00 0.94 -0.75 4.29 4.32 3kkfA1 GLU 85 HB2 0.04 -0.04 0.15 -0.04 2.09 2.20 3kkfA1 GLU 85 HB3 -0.20 0.00 -0.01 -0.04 1.99 1.74 3kkfA1 GLU 85 HG2 0.08 0.00 -0.14 -0.04 2.34 2.24 3kkfA1 GLU 85 HG3 0.07 0.00 -0.23 -0.04 2.34 2.13 3kkfA1 ILE 86 H -0.33 0.71 0.30 -0.55 8.25 8.38 3kkfA1 ILE 86 HA -0.11 0.23 0.94 -0.75 4.18 4.49 3kkfA1 ILE 86 HB -0.11 -0.08 0.08 -0.04 1.89 1.74 3kkfA1 ILE 86 HG12 -0.05 0.10 -0.08 -0.04 1.49 1.42 3kkfA1 ILE 86 HG13 -0.07 -0.13 -0.50 -0.04 1.21 0.46 3kkfA1 ILE 86 HG23 -0.04 0.03 -0.10 -0.04 0.93 0.78 3kkfA1 ILE 86 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.70 3kkfA1 TYR 87 H 0.06 0.29 0.19 -0.55 8.29 8.27 3kkfA1 TYR 87 HA -0.01 0.22 1.09 -0.75 4.56 5.11 3kkfA1 TYR 87 HB2 0.02 0.04 0.05 -0.04 3.06 3.13 3kkfA1 TYR 87 HB3 0.05 -0.05 0.10 -0.04 2.98 3.03 3kkfA1 TYR 87 HD2 -0.04 0.08 -0.09 -0.04 7.15 7.05 3kkfA1 TYR 87 HE2 -0.25 0.02 -0.08 -0.04 6.85 6.50 3kkfA1 ALA 88 H 0.11 0.65 0.34 -0.55 8.40 8.95 3kkfA1 ALA 88 HA 0.04 0.09 0.38 -0.75 4.34 4.10 3kkfA1 ALA 88 HB3 0.04 -0.01 0.12 -0.04 1.41 1.53 3kkfA1 ASP 89 H 0.11 0.13 -0.07 -0.55 8.40 8.02 3kkfA1 ASP 89 HA 0.05 0.42 0.47 -0.75 4.63 4.81 3kkfA1 ASP 89 HB2 0.03 -0.12 0.21 -0.04 2.71 2.78 3kkfA1 ASP 89 HB3 0.03 0.35 0.11 -0.04 2.70 3.14 3kkfA1 GLU 90 H 0.03 0.29 0.18 -0.55 8.60 8.55 3kkfA1 GLU 90 HA 0.04 0.11 0.52 -0.75 4.29 4.21 3kkfA1 GLU 90 HB2 0.02 0.03 0.12 -0.04 2.09 2.21 3kkfA1 GLU 90 HB3 0.03 0.01 0.07 -0.04 1.99 2.06 3kkfA1 GLU 90 HG2 -0.03 0.02 0.01 -0.04 2.34 2.31 3kkfA1 GLU 90 HG3 0.00 0.07 0.07 -0.04 2.34 2.44 3kkfA1 ALA 91 H 0.02 0.15 -0.12 -0.55 8.40 7.91 3kkfA1 ALA 91 HA 0.00 0.09 0.44 -0.75 4.34 4.13 3kkfA1 ALA 91 HB3 0.01 0.04 0.04 -0.04 1.41 1.45 3kkfA1 ALA 92 H 0.05 0.13 -0.30 -0.55 8.40 7.73 3kkfA1 ALA 92 HA 0.04 0.07 0.39 -0.75 4.34 4.09 3kkfA1 ALA 92 HB3 0.11 0.02 0.08 -0.04 1.41 1.59 3kkfA1 TYR 93 H 0.03 0.35 -0.18 -0.55 8.29 7.94 3kkfA1 TYR 93 HA -0.58 0.05 0.46 -0.75 4.56 3.74 3kkfA1 TYR 93 HB2 -0.76 0.02 0.07 -0.04 3.06 2.35 3kkfA1 TYR 93 HB3 -0.26 0.11 0.17 -0.04 2.98 2.96 3kkfA1 TYR 93 HD2 -0.80 0.00 -0.05 -0.04 7.15 6.26 3kkfA1 TYR 93 HE2 -0.11 0.01 -0.07 -0.04 6.85 6.63 3kkfA1 LYS 94 H -0.06 0.56 -0.08 -0.55 8.42 8.28 3kkfA1 LYS 94 HA -0.38 0.00 0.38 -0.75 4.32 3.57 3kkfA1 LYS 94 HB2 -0.06 0.00 0.14 -0.04 1.87 1.91 3kkfA1 LYS 94 HB3 -0.09 0.00 0.02 -0.04 1.79 1.67 3kkfA1 LYS 94 HG2 0.03 0.14 0.06 -0.04 1.46 1.64 3kkfA1 LYS 94 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 3kkfA1 LYS 94 HD2 -0.09 0.00 0.00 -0.04 1.69 1.57 3kkfA1 LYS 94 HD3 -0.19 -0.03 -0.09 -0.04 1.68 1.33 3kkfA1 LYS 94 HE2 0.08 0.00 -0.04 -0.04 2.99 3.00 3kkfA1 LYS 94 HE3 0.15 -0.00 -0.03 -0.04 2.99 3.07 3kkfA1 SER 95 H -0.08 0.55 -0.21 -0.55 8.46 8.17 3kkfA1 SER 95 HA -0.08 0.05 0.42 -0.75 4.49 4.13 3kkfA1 SER 95 HB2 -0.02 0.02 0.09 -0.04 3.95 4.00 3kkfA1 SER 95 HB3 0.00 0.06 0.12 -0.04 3.93 4.08 3kkfA1 HIS 96 H -0.04 0.52 -0.16 -0.55 8.41 8.18 3kkfA1 HIS 96 HA -0.09 -0.02 0.41 -0.75 4.63 4.19 3kkfA1 HIS 96 HB2 0.02 0.02 0.12 -0.04 3.26 3.38 3kkfA1 HIS 96 HB3 -0.32 0.15 0.22 -0.04 3.20 3.21 3kkfA1 HIS 96 HD2 -0.24 0.02 -0.09 -0.04 6.97 6.61 3kkfA1 HIS 96 HE1 0.26 0.02 -0.04 -0.04 7.75 7.94 3kkfA1 ILE 97 H -0.53 0.48 -0.17 -0.55 8.25 7.47 3kkfA1 ILE 97 HA -1.26 0.03 0.42 -0.75 4.18 2.62 3kkfA1 ILE 97 HB -0.56 -0.03 0.10 -0.04 1.89 1.36 3kkfA1 ILE 97 HG12 -0.59 0.09 0.08 -0.04 1.49 1.03 3kkfA1 ILE 97 HG13 -0.31 0.05 -0.18 -0.04 1.21 0.74 3kkfA1 ILE 97 HG23 -1.12 0.02 -0.02 -0.04 0.93 -0.24 3kkfA1 ILE 97 HD13 -0.32 -0.02 -0.05 -0.04 0.88 0.44 3kkfA1 ALA 98 H -0.23 0.35 -0.51 -0.55 8.40 7.46 3kkfA1 ALA 98 HA -0.07 0.11 0.79 -0.75 4.34 4.41 3kkfA1 ALA 98 HB3 -0.08 0.01 0.10 -0.04 1.41 1.39 3kkfA1 THR 99 H -0.21 0.39 -0.17 -0.55 8.28 7.75 3kkfA1 THR 99 HA -0.09 0.16 0.40 -0.75 4.39 4.10 3kkfA1 THR 99 HB -0.38 -0.08 0.13 -0.04 4.32 3.96 3kkfA1 THR 99 HG23 -0.05 0.07 0.07 -0.04 1.22 1.26 3kkfA1 PRO 100 HA -0.01 0.11 0.51 -0.51 4.44 4.54 3kkfA1 PRO 100 HB2 0.07 0.01 0.05 -0.04 2.28 2.38 3kkfA1 PRO 100 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 3kkfA1 PRO 100 HG2 0.04 0.06 0.10 -0.04 2.03 2.18 3kkfA1 PRO 100 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 3kkfA1 PRO 100 HD2 0.05 0.08 0.23 -0.04 3.68 3.99 3kkfA1 PRO 100 HD3 -0.01 0.23 0.23 -0.04 3.65 4.07 3kkfA1 HIS 101 H -0.04 0.17 -0.16 -0.55 8.41 7.84 3kkfA1 HIS 101 HA 0.05 0.10 0.46 -0.75 4.63 4.48 3kkfA1 HIS 101 HB2 0.06 0.01 0.02 -0.04 3.26 3.31 3kkfA1 HIS 101 HB3 0.05 0.05 0.04 -0.04 3.20 3.29 3kkfA1 HIS 101 HD2 0.14 0.05 -0.08 -0.04 6.97 7.04 3kkfA1 HIS 101 HE1 0.07 0.05 -0.04 -0.04 7.75 7.79 3kkfA1 PHE 102 H -0.39 0.16 -0.19 -0.55 8.34 7.36 3kkfA1 PHE 102 HA 0.01 0.03 0.47 -0.75 4.62 4.38 3kkfA1 PHE 102 HB2 -0.59 0.05 0.09 -0.04 3.15 2.66 3kkfA1 PHE 102 HB3 -0.33 0.16 0.07 -0.04 3.06 2.92 3kkfA1 PHE 102 HD2 -0.08 0.09 -0.10 -0.04 7.28 7.15 3kkfA1 PHE 102 HE2 0.12 0.01 -0.05 -0.04 7.38 7.42 3kkfA1 PHE 102 HZ 0.11 0.01 -0.05 -0.04 7.32 7.34 3kkfA1 LYS 103 H -0.01 0.54 -0.27 -0.55 8.42 8.13 3kkfA1 LYS 103 HA -0.09 0.00 0.35 -0.75 4.32 3.82 3kkfA1 LYS 103 HB2 -0.00 0.00 0.02 -0.04 1.87 1.85 3kkfA1 LYS 103 HB3 -0.01 0.11 0.14 -0.04 1.79 1.99 3kkfA1 LYS 103 HG2 -0.03 -0.06 -0.21 -0.04 1.46 1.12 3kkfA1 LYS 103 HG3 -0.03 -0.02 -0.00 -0.04 1.46 1.37 3kkfA1 LYS 103 HD2 -0.01 0.05 -0.03 -0.04 1.69 1.66 3kkfA1 LYS 103 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.59 3kkfA1 LYS 103 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3kkfA1 LYS 103 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3kkfA1 LYS 104 H 0.00 0.58 -0.17 -0.55 8.42 8.28 3kkfA1 LYS 104 HA 0.00 0.02 0.41 -0.75 4.32 4.00 3kkfA1 LYS 104 HB2 0.07 0.04 0.12 -0.04 1.87 2.05 3kkfA1 LYS 104 HB3 0.11 0.11 0.16 -0.04 1.79 2.12 3kkfA1 LYS 104 HG2 0.30 -0.01 -0.26 -0.04 1.46 1.44 3kkfA1 LYS 104 HG3 0.16 -0.03 0.02 -0.04 1.46 1.58 3kkfA1 LYS 104 HD2 0.08 0.00 -0.01 -0.04 1.69 1.72 3kkfA1 LYS 104 HD3 0.11 0.01 -0.02 -0.04 1.68 1.73 3kkfA1 LYS 104 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.96 3kkfA1 LYS 104 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 3kkfA1 TYR 105 H 0.06 0.45 -0.18 -0.55 8.29 8.06 3kkfA1 TYR 105 HA -0.15 -0.01 0.44 -0.75 4.56 4.09 3kkfA1 TYR 105 HB2 -0.04 0.00 0.06 -0.04 3.06 3.04 3kkfA1 TYR 105 HB3 -0.26 0.15 0.18 -0.04 2.98 3.01 3kkfA1 TYR 105 HD2 -0.35 -0.01 -0.14 -0.04 7.15 6.60 3kkfA1 TYR 105 HE2 -0.14 -0.02 -0.10 -0.04 6.85 6.55 3kkfA1 LYS 106 H -0.47 0.68 -0.03 -0.55 8.42 8.05 3kkfA1 LYS 106 HA -0.67 0.02 0.33 -0.75 4.32 3.25 3kkfA1 LYS 106 HB2 -0.91 0.03 0.06 -0.04 1.87 1.01 3kkfA1 LYS 106 HB3 -0.34 0.00 0.10 -0.04 1.79 1.52 3kkfA1 LYS 106 HG2 -0.05 0.01 -0.04 -0.04 1.46 1.33 3kkfA1 LYS 106 HG3 -0.17 -0.01 -0.13 -0.04 1.46 1.12 3kkfA1 LYS 106 HD2 -0.24 -0.01 0.01 -0.04 1.69 1.40 3kkfA1 LYS 106 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.54 3kkfA1 LYS 106 HE2 0.08 0.00 -0.03 -0.04 2.99 3.00 3kkfA1 LYS 106 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 3kkfA1 GLU 107 H -0.23 0.64 -0.08 -0.55 8.60 8.39 3kkfA1 GLU 107 HA -0.15 0.03 0.51 -0.75 4.29 3.92 3kkfA1 GLU 107 HB2 -0.11 0.10 0.13 -0.04 2.09 2.17 3kkfA1 GLU 107 HB3 -0.09 -0.05 0.02 -0.04 1.99 1.83 3kkfA1 GLU 107 HG2 -0.08 -0.03 0.02 -0.04 2.34 2.21 3kkfA1 GLU 107 HG3 -0.10 0.05 0.08 -0.04 2.34 2.33 3kkfA1 GLY 108 H -0.32 0.60 -0.11 -0.55 8.43 8.05 3kkfA1 GLY 108 HA2 -0.28 -0.01 0.42 -0.51 4.01 3.64 3kkfA1 GLY 108 HA3 -0.97 0.06 0.35 -0.51 4.01 2.94 3kkfA1 THR 109 H -0.48 0.48 -0.32 -0.55 8.28 7.41 3kkfA1 THR 109 HA -0.18 0.10 0.80 -0.75 4.39 4.35 3kkfA1 THR 109 HB 0.10 -0.08 0.11 -0.04 4.32 4.41 3kkfA1 THR 109 HG23 -0.26 -0.02 -0.05 -0.04 1.22 0.85 3kkfA1 LEU 110 H -0.21 0.29 -0.31 -0.55 8.37 7.60 3kkfA1 LEU 110 HA -0.12 0.00 0.32 -0.75 4.35 3.79 3kkfA1 LEU 110 HB2 -0.13 0.15 0.22 -0.04 1.64 1.83 3kkfA1 LEU 110 HB3 -0.09 0.00 0.10 -0.04 1.64 1.61 3kkfA1 LEU 110 HG -0.06 0.00 -0.03 -0.04 1.64 1.51 3kkfA1 LEU 110 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 3kkfA1 LEU 110 HD23 -0.06 -0.02 -0.00 -0.04 0.89 0.77 3kkfA1 ASP 111 H -0.08 0.12 -0.25 -0.55 8.40 7.65 3kkfA1 ASP 111 HA -0.04 0.19 0.36 -0.75 4.63 4.38 3kkfA1 VAL 113 HA -0.14 -0.22 0.42 -0.75 4.13 3.43 3kkfA1 VAL 113 HB -0.07 0.11 0.13 -0.04 2.12 2.25 3kkfA1 VAL 113 HG13 -0.06 -0.03 -0.06 -0.04 0.97 0.78 3kkfA1 VAL 113 HG23 -0.09 0.02 0.03 -0.04 0.95 0.87 3kkfA1 GLN 114 H -0.10 0.48 0.31 -0.55 8.47 8.62 3kkfA1 GLN 114 HA -0.05 0.22 0.67 -0.75 4.36 4.45 3kkfA1 GLN 114 HB2 -0.08 0.01 -0.01 -0.04 2.15 2.02 3kkfA1 GLN 114 HB3 -0.05 -0.00 0.07 -0.04 2.02 2.00 3kkfA1 GLN 114 HG2 -0.04 0.11 -0.03 -0.04 2.40 2.40 3kkfA1 GLN 114 HG3 -0.06 -0.13 -0.07 -0.04 2.39 2.09 3kkfA1 GLN 114 HE21 -0.02 -0.03 0.04 -0.04 6.97 6.92 3kkfA1 GLN 114 HE22 -0.02 0.08 0.03 -0.04 7.69 7.73 3kkfA1 LEU 116 HA 0.00 -0.01 0.38 -0.75 4.35 3.97 3kkfA1 LEU 116 HB2 0.01 -0.01 0.05 -0.04 1.64 1.65 3kkfA1 LEU 116 HB3 0.02 0.02 0.07 -0.04 1.64 1.71 3kkfA1 LEU 116 HG 0.05 -0.05 -0.34 -0.04 1.64 1.26 3kkfA1 LEU 116 HD13 0.09 0.00 -0.09 -0.04 0.93 0.89 3kkfA1 LEU 116 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 3kkfA1 GLU 117 H 0.02 0.61 0.34 -0.55 8.60 9.03 3kkfA1 GLU 117 HA 0.02 0.00 0.90 -0.75 4.29 4.45 3kkfA1 GLU 117 HB2 0.01 0.00 0.03 -0.04 2.09 2.09 3kkfA1 GLU 117 HB3 0.02 0.00 0.16 -0.04 1.99 2.13 3kkfA1 GLU 117 HG2 0.02 -0.00 -0.20 -0.04 2.34 2.11 3kkfA1 GLU 117 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 3kkfA1 LEU 118 H 0.02 0.29 0.10 -0.55 8.37 8.23 3kkfA1 LEU 118 HA 0.04 0.17 0.91 -0.75 4.35 4.71 3kkfA1 LEU 118 HB2 0.03 0.01 0.18 -0.04 1.64 1.82 3kkfA1 LEU 118 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 3kkfA1 LEU 118 HG 0.05 -0.03 -0.27 -0.04 1.64 1.35 3kkfA1 LEU 118 HD13 0.07 0.01 -0.05 -0.04 0.93 0.92 3kkfA1 LEU 118 HD23 0.10 0.02 -0.10 -0.04 0.89 0.87 3kkfA1 ILE 119 H 0.03 0.78 0.25 -0.55 8.25 8.76 3kkfA1 ILE 119 HA 0.01 0.15 0.87 -0.75 4.18 4.45 3kkfA1 ILE 119 HB 0.02 -0.05 0.24 -0.04 1.89 2.06 3kkfA1 ILE 119 HG12 0.01 0.04 -0.14 -0.04 1.49 1.36 3kkfA1 ILE 119 HG13 0.02 -0.09 -0.31 -0.04 1.21 0.79 3kkfA1 ILE 119 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 3kkfA1 ILE 119 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 3kkfA1 ASP 120 H -0.01 0.16 0.15 -0.55 8.40 8.16 3kkfA1 ASP 120 HA -0.02 0.16 0.66 -0.75 4.63 4.68 3kkfA1 ASP 120 HB2 -0.01 -0.05 0.14 -0.04 2.71 2.75 3kkfA1 ASP 120 HB3 -0.02 0.10 0.07 -0.04 2.70 2.81 3kkfA1 ALA 121 H -0.01 0.72 0.37 -0.55 8.40 8.94 3kkfA1 ALA 121 HA -0.00 0.07 0.82 -0.75 4.34 4.48 3kkfA1 ALA 121 HB3 0.00 -0.01 -0.21 -0.04 1.41 1.15 3kkfA1 THR 122 H -0.00 0.13 0.10 -0.55 8.28 7.97 3kkfA1 THR 122 HA -0.00 0.31 0.95 -0.75 4.39 4.90 3kkfA1 THR 122 HB -0.00 -0.08 0.10 -0.04 4.32 4.30 3kkfA1 THR 122 HG23 -0.00 0.05 -0.12 -0.04 1.22 1.10 3kkfA1 PRO 123 HA -0.01 0.01 0.51 -0.51 4.44 4.44 3kkfA1 PRO 123 HB2 -0.01 -0.04 -0.29 -0.04 2.28 1.90 3kkfA1 PRO 123 HB3 -0.01 0.03 -0.01 -0.04 2.02 2.00 3kkfA1 PRO 123 HG2 -0.01 0.01 0.03 -0.04 2.03 2.02 3kkfA1 PRO 123 HG3 -0.01 0.07 0.04 -0.04 2.03 2.08 3kkfA1 PRO 123 HD2 -0.00 0.13 0.23 -0.04 3.68 3.99 3kkfA1 PRO 123 HD3 -0.01 0.27 0.12 -0.04 3.65 3.99 3kkfA1 LEU 124 H -0.01 0.10 0.13 -0.55 8.37 8.04 3kkfA1 LEU 124 HA -0.01 0.11 0.39 -0.75 4.35 4.09 3kkfA1 LEU 124 HB2 -0.01 0.01 0.12 -0.04 1.64 1.72 3kkfA1 LEU 124 HB3 -0.01 -0.04 0.06 -0.04 1.64 1.61 3kkfA1 LEU 124 HG -0.01 0.02 -0.09 -0.04 1.64 1.52 3kkfA1 LEU 124 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 3kkfA1 LEU 124 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 3kkfA1 ILE 125 H -0.01 0.02 -0.27 -0.55 8.25 7.44 3kkfA1 ILE 125 HA -0.01 0.24 0.75 -0.75 4.18 4.41 3kkfA1 ILE 125 HB -0.01 -0.08 0.11 -0.04 1.89 1.86 3kkfA1 ILE 125 HG12 -0.01 0.12 -0.07 -0.04 1.49 1.48 3kkfA1 ILE 125 HG13 -0.01 -0.13 -0.38 -0.04 1.21 0.65 3kkfA1 ILE 125 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.80 3kkfA1 ILE 125 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.79 3kkfA1 PRO 126 HA -0.01 0.01 0.42 -0.51 4.44 4.36 3kkfA1 PRO 126 HB2 -0.01 -0.07 -0.06 -0.04 2.28 2.10 3kkfA1 PRO 126 HB3 -0.00 0.20 -0.02 -0.04 2.02 2.15 3kkfA1 PRO 126 HG2 -0.00 -0.00 0.01 -0.04 2.03 1.99 3kkfA1 PRO 126 HG3 -0.01 0.16 0.01 -0.04 2.03 2.15 3kkfA1 PRO 126 HD2 -0.01 0.05 0.08 -0.04 3.68 3.76 3kkfA1 PRO 126 HD3 -0.01 0.31 -0.36 -0.04 3.65 3.56 3kkfA1 GLY 127 H -0.01 0.16 0.19 -0.55 8.43 8.22 3kkfA1 GLY 127 HA2 -0.01 0.01 0.31 -0.51 4.01 3.80 3kkfA1 GLY 127 HA3 -0.01 0.04 0.46 -0.51 4.01 3.99 3kkfA1 LEU 128 H -0.02 0.41 -0.26 -0.55 8.37 7.96 3kkfA1 LEU 128 HA -0.02 0.02 0.47 -0.75 4.35 4.07 3kkfA1 LEU 128 HB2 -0.02 0.05 0.08 -0.04 1.64 1.71 3kkfA1 LEU 128 HB3 -0.03 -0.05 0.08 -0.04 1.64 1.61 3kkfA1 LEU 128 HG -0.03 0.09 -0.11 -0.04 1.64 1.55 3kkfA1 LEU 128 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 3kkfA1 LEU 128 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 3kkfA1 LYS 129 H -0.02 0.14 0.12 -0.55 8.42 8.10 3kkfA1 LYS 129 HA -0.04 0.00 0.69 -0.75 4.32 4.22 3kkfA1 LYS 129 HB2 -0.02 0.00 0.06 -0.04 1.87 1.87 3kkfA1 LYS 129 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 3kkfA1 LYS 129 HG2 -0.02 0.00 -0.12 -0.04 1.46 1.28 3kkfA1 LYS 129 HG3 -0.02 0.00 -0.03 -0.04 1.46 1.38 3kkfA1 LYS 129 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.56 3kkfA1 LYS 129 HD3 -0.03 0.13 -0.29 -0.04 1.68 1.45 3kkfA1 LYS 129 HE2 -0.02 0.10 -0.08 -0.04 2.99 2.96 3kkfA1 LYS 129 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.89 3kkfA1 LYS 131 HA -0.01 -0.00 -0.05 -0.75 4.32 3.50 3kkfA1 LYS 131 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.87 3kkfA1 LYS 131 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.76 3kkfA1 LYS 131 HG2 -0.01 0.00 0.02 -0.04 1.46 1.43 3kkfA1 LYS 131 HG3 -0.02 0.03 0.23 -0.04 1.46 1.66 3kkfA1 LYS 131 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 3kkfA1 LYS 131 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 3kkfA1 LYS 131 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 3kkfA1 LYS 131 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98