============================================================================= 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. TRP 4 1.040 -0.276 16.303 -4.730 -99.200 -91.000 TRP6 4 1.020 -0.717 14.031 -5.127 -99.200 -91.000 HIS 37 0.900 -5.163 -1.518 -13.756 -99.200 -91.000 PHE 56 1.000 -2.889 -5.163 -0.526 -99.200 -91.000 TYR 88 0.840 7.335 8.060 1.940 -99.200 -91.000 TYR 90 0.840 10.693 -0.800 -6.370 -99.200 -91.000 TYR 98 0.840 9.197 -1.356 -17.444 -99.200 -91.000 HIS 102 0.900 18.312 9.355 -5.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2dA4 MET 33 HA -0.00 -0.08 0.19 -0.75 4.52 3.87 2f2dA4 MET 33 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.16 2f2dA4 MET 33 HB3 -0.01 -0.02 -0.07 -0.04 2.03 1.90 2f2dA4 MET 33 HG2 -0.01 0.00 0.02 -0.04 2.63 2.60 2f2dA4 MET 33 HG3 -0.00 -0.00 0.03 -0.04 2.56 2.54 2f2dA4 MET 33 HE3 -0.01 0.00 0.00 -0.04 2.10 2.05 2f2dA4 ARG 34 H -0.00 0.14 0.03 -0.55 8.46 8.07 2f2dA4 ARG 34 HA 0.02 0.06 0.66 -0.75 4.34 4.33 2f2dA4 ARG 34 HB2 0.03 0.07 -0.20 -0.04 1.90 1.76 2f2dA4 ARG 34 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.74 2f2dA4 ARG 34 HG2 0.09 0.21 -0.25 -0.04 1.67 1.69 2f2dA4 ARG 34 HG3 0.06 -0.06 0.04 -0.04 1.67 1.67 2f2dA4 ARG 34 HD2 0.07 -0.03 0.02 -0.04 3.22 3.24 2f2dA4 ARG 34 HD3 0.04 -0.03 0.01 -0.04 3.22 3.19 2f2dA4 GLU 35 H 0.01 0.15 0.07 -0.55 8.60 8.28 2f2dA4 GLU 35 HA -0.13 0.02 0.59 -0.75 4.29 4.01 2f2dA4 GLU 35 HB2 -0.04 0.00 0.11 -0.04 2.09 2.13 2f2dA4 GLU 35 HB3 -0.01 0.02 0.09 -0.04 1.99 2.05 2f2dA4 GLU 35 HG2 -0.16 0.01 0.03 -0.04 2.34 2.18 2f2dA4 GLU 35 HG3 -0.10 0.01 0.00 -0.04 2.34 2.21 2f2dA4 TRP 36 H -0.32 0.08 0.06 -0.55 7.97 7.25 2f2dA4 TRP 36 HA -0.01 -0.09 0.24 -0.75 4.62 4.01 2f2dA4 TRP 36 HB2 -0.01 0.20 0.27 -0.04 3.23 3.66 2f2dA4 TRP 36 HB3 -0.01 -0.09 -0.15 -0.04 3.23 2.94 2f2dA4 TRP 36 HD1 -0.00 0.11 -0.19 -0.04 7.22 7.10 2f2dA4 TRP 36 HE1 0.00 0.02 -0.10 -0.04 10.20 10.08 2f2dA4 TRP 36 HE3 -0.02 -0.07 -0.35 -0.04 7.59 7.11 2f2dA4 TRP 36 HZ2 -0.00 0.03 -0.12 -0.04 7.44 7.30 2f2dA4 TRP 36 HZ3 -0.01 0.12 -0.00 -0.04 7.13 7.20 2f2dA4 TRP 36 HH2 -0.00 -0.07 -0.39 -0.04 7.19 6.69 2f2dA4 LEU 37 H 0.09 0.10 -0.11 -0.55 8.37 7.90 2f2dA4 LEU 37 HA 0.06 0.18 0.68 -0.75 4.35 4.51 2f2dA4 LEU 37 HB2 0.02 0.17 0.25 -0.04 1.64 2.04 2f2dA4 LEU 37 HB3 0.02 0.04 0.04 -0.04 1.64 1.71 2f2dA4 LEU 37 HG -0.01 0.00 0.07 -0.04 1.64 1.65 2f2dA4 LEU 37 HD13 -0.00 0.04 0.00 -0.04 0.93 0.94 2f2dA4 LEU 37 HD23 -0.07 -0.04 0.05 -0.04 0.89 0.78 2f2dA4 ASP 38 H 0.07 0.29 0.04 -0.55 8.40 8.25 2f2dA4 ASP 38 HA 0.05 -0.05 0.33 -0.75 4.63 4.20 2f2dA4 ASP 38 HB2 0.03 0.19 0.05 -0.04 2.71 2.94 2f2dA4 ASP 38 HB3 0.00 -0.37 -0.18 -0.04 2.70 2.11 2f2dA4 ILE 39 H -0.01 0.14 0.23 -0.55 8.25 8.06 2f2dA4 ILE 39 HA -0.01 0.16 0.52 -0.75 4.18 4.10 2f2dA4 ILE 39 HB -0.08 -0.15 -0.04 -0.04 1.89 1.58 2f2dA4 ILE 39 HG12 0.00 0.09 -0.01 -0.04 1.49 1.53 2f2dA4 ILE 39 HG13 0.01 -0.04 0.05 -0.04 1.21 1.19 2f2dA4 ILE 39 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 2f2dA4 ILE 39 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 2f2dA4 LEU 40 H -0.10 0.22 0.05 -0.55 8.37 7.99 2f2dA4 LEU 40 HA -0.02 0.15 0.54 -0.75 4.35 4.26 2f2dA4 LEU 40 HB2 -0.15 -0.01 0.18 -0.04 1.64 1.62 2f2dA4 LEU 40 HB3 -0.07 -0.23 0.19 -0.04 1.64 1.49 2f2dA4 LEU 40 HG 0.09 -0.06 0.04 -0.04 1.64 1.66 2f2dA4 LEU 40 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 2f2dA4 LEU 40 HD23 0.06 0.04 0.03 -0.04 0.89 0.98 2f2dA4 GLY 41 H -0.02 -0.04 -0.25 -0.55 8.43 7.58 2f2dA4 GLY 41 HA2 0.01 0.18 0.25 -0.51 4.01 3.94 2f2dA4 GLY 41 HA3 0.01 0.13 0.53 -0.51 4.01 4.17 2f2dA4 ASN 42 H 0.01 0.10 -0.05 -0.55 8.53 8.04 2f2dA4 ASN 42 HA 0.01 0.17 0.36 -0.75 4.76 4.55 2f2dA4 ASN 42 HB2 0.01 -0.13 0.10 -0.04 2.88 2.83 2f2dA4 ASN 42 HB3 0.01 0.08 0.01 -0.04 2.79 2.85 2f2dA4 ASN 42 HD21 0.02 -0.07 0.00 -0.04 7.03 6.94 2f2dA4 ASN 42 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 2f2dA4 GLY 43 H 0.00 -0.02 -0.07 -0.55 8.43 7.80 2f2dA4 GLY 43 HA2 -0.02 0.12 0.20 -0.51 4.01 3.80 2f2dA4 GLY 43 HA3 -0.02 0.14 0.42 -0.51 4.01 4.04 2f2dA4 LEU 44 H -0.05 0.04 -0.09 -0.55 8.37 7.73 2f2dA4 LEU 44 HA 0.02 0.23 0.82 -0.75 4.35 4.67 2f2dA4 LEU 44 HB2 0.04 -0.11 0.09 -0.04 1.64 1.62 2f2dA4 LEU 44 HB3 0.28 0.05 0.03 -0.04 1.64 1.96 2f2dA4 LEU 44 HG 0.03 -0.07 -0.39 -0.04 1.64 1.18 2f2dA4 LEU 44 HD13 0.07 0.01 -0.04 -0.04 0.93 0.94 2f2dA4 LEU 44 HD23 0.07 0.04 0.01 -0.04 0.89 0.97 2f2dA4 LEU 45 H -0.29 0.06 0.15 -0.55 8.37 7.74 2f2dA4 LEU 45 HA -0.52 0.15 0.89 -0.75 4.35 4.11 2f2dA4 LEU 45 HB2 -1.57 0.02 0.08 -0.04 1.64 0.13 2f2dA4 LEU 45 HB3 -0.43 -0.09 0.15 -0.04 1.64 1.24 2f2dA4 LEU 45 HG -0.20 0.02 -0.16 -0.04 1.64 1.26 2f2dA4 LEU 45 HD13 -0.21 0.01 0.01 -0.04 0.93 0.70 2f2dA4 LEU 45 HD23 -0.14 0.03 -0.08 -0.04 0.89 0.67 2f2dA4 ARG 46 H -0.16 0.28 0.04 -0.55 8.46 8.07 2f2dA4 ARG 46 HA 0.06 0.05 0.76 -0.75 4.34 4.45 2f2dA4 ARG 46 HB2 0.27 0.04 -0.27 -0.04 1.90 1.89 2f2dA4 ARG 46 HB3 -0.00 -0.03 -0.47 -0.04 1.80 1.25 2f2dA4 ARG 46 HG2 -0.25 0.14 -0.26 -0.04 1.67 1.26 2f2dA4 ARG 46 HG3 -0.57 -0.07 0.04 -0.04 1.67 1.04 2f2dA4 ARG 46 HD2 -0.58 0.03 -0.15 -0.04 3.22 2.48 2f2dA4 ARG 46 HD3 -0.17 -0.10 -0.32 -0.04 3.22 2.59 2f2dA4 LYS 47 H 0.13 0.41 0.20 -0.55 8.42 8.61 2f2dA4 LYS 47 HA 0.28 0.18 0.97 -0.75 4.32 4.99 2f2dA4 LYS 47 HB2 0.07 -0.08 -0.03 -0.04 1.87 1.79 2f2dA4 LYS 47 HB3 0.06 0.03 0.16 -0.04 1.79 2.00 2f2dA4 LYS 47 HG2 0.08 0.06 -0.13 -0.04 1.46 1.43 2f2dA4 LYS 47 HG3 0.05 0.02 -0.04 -0.04 1.46 1.45 2f2dA4 LYS 47 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 2f2dA4 LYS 47 HD3 0.03 -0.10 -0.39 -0.04 1.68 1.18 2f2dA4 LYS 47 HE2 0.03 -0.07 -0.11 -0.04 2.99 2.79 2f2dA4 LYS 47 HE3 0.03 0.21 0.03 -0.04 2.99 3.22 2f2dA4 LYS 48 H 0.14 0.62 0.29 -0.55 8.42 8.91 2f2dA4 LYS 48 HA -0.11 0.12 0.93 -0.75 4.32 4.51 2f2dA4 LYS 48 HB2 -0.42 0.05 0.09 -0.04 1.87 1.55 2f2dA4 LYS 48 HB3 -0.68 -0.16 0.05 -0.04 1.79 0.96 2f2dA4 LYS 48 HG2 -0.92 0.06 0.06 -0.04 1.46 0.61 2f2dA4 LYS 48 HG3 -0.44 0.01 -0.17 -0.04 1.46 0.82 2f2dA4 LYS 48 HD2 -0.77 0.02 -0.04 -0.04 1.69 0.86 2f2dA4 LYS 48 HD3 -2.36 -0.04 -0.06 -0.04 1.68 -0.82 2f2dA4 LYS 48 HE2 -0.63 -0.03 -0.08 -0.04 2.99 2.21 2f2dA4 LYS 48 HE3 -0.39 0.02 -0.07 -0.04 2.99 2.52 2f2dA4 THR 49 H -0.09 0.14 0.14 -0.55 8.28 7.92 2f2dA4 THR 49 HA -0.04 0.07 0.57 -0.75 4.39 4.23 2f2dA4 THR 49 HB -0.05 -0.02 0.11 -0.04 4.32 4.33 2f2dA4 THR 49 HG23 -0.03 0.02 -0.24 -0.04 1.22 0.93 2f2dA4 LEU 50 H -0.04 0.22 0.37 -0.55 8.37 8.37 2f2dA4 LEU 50 HA -0.08 0.07 0.59 -0.75 4.35 4.18 2f2dA4 LEU 50 HB2 -0.05 -0.14 0.09 -0.04 1.64 1.49 2f2dA4 LEU 50 HB3 -0.03 0.11 0.02 -0.04 1.64 1.70 2f2dA4 LEU 50 HG -0.05 -0.01 -0.00 -0.04 1.64 1.54 2f2dA4 LEU 50 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 2f2dA4 LEU 50 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.69 2f2dA4 VAL 51 H -0.02 0.42 0.24 -0.55 8.24 8.33 2f2dA4 VAL 51 HA -0.02 0.17 0.82 -0.75 4.13 4.35 2f2dA4 VAL 51 HB -0.01 -0.06 0.10 -0.04 2.12 2.10 2f2dA4 VAL 51 HG13 -0.00 0.04 0.15 -0.04 0.97 1.11 2f2dA4 VAL 51 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 2f2dA4 PRO 52 HA -0.02 0.02 0.32 -0.51 4.44 4.26 2f2dA4 PRO 52 HB2 -0.01 0.06 -0.09 -0.04 2.28 2.20 2f2dA4 PRO 52 HB3 -0.02 0.03 0.01 -0.04 2.02 2.00 2f2dA4 PRO 52 HG2 -0.01 0.02 0.02 -0.04 2.03 2.01 2f2dA4 PRO 52 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 2f2dA4 PRO 52 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 2f2dA4 PRO 52 HD3 -0.02 0.22 0.16 -0.04 3.65 3.98 2f2dA4 GLY 53 H -0.01 0.07 0.09 -0.55 8.43 8.03 2f2dA4 GLY 53 HA2 -0.00 0.11 0.36 -0.51 4.01 3.98 2f2dA4 GLY 53 HA3 -0.00 -0.05 0.27 -0.51 4.01 3.72 2f2dA4 PRO 54 HA -0.00 0.08 0.24 -0.51 4.44 4.25 2f2dA4 PRO 54 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.27 2f2dA4 PRO 54 HB3 -0.00 0.03 0.06 -0.04 2.02 2.06 2f2dA4 PRO 54 HG2 -0.00 -0.09 0.01 -0.04 2.03 1.91 2f2dA4 PRO 54 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2f2dA4 PRO 54 HD2 -0.00 0.07 0.17 -0.04 3.68 3.87 2f2dA4 PRO 54 HD3 -0.00 0.34 0.23 -0.04 3.65 4.18 2f2dA4 PRO 55 HA -0.00 0.08 0.49 -0.51 4.44 4.50 2f2dA4 PRO 55 HB2 -0.00 0.02 0.09 -0.04 2.28 2.34 2f2dA4 PRO 55 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2f2dA4 PRO 55 HG2 -0.00 0.02 0.16 -0.04 2.03 2.17 2f2dA4 PRO 55 HG3 -0.00 0.03 0.10 -0.04 2.03 2.11 2f2dA4 PRO 55 HD2 -0.00 0.08 0.19 -0.04 3.68 3.90 2f2dA4 PRO 55 HD3 -0.00 0.15 0.16 -0.04 3.65 3.91 2f2dA4 GLY 56 H -0.00 0.26 0.09 -0.55 8.43 8.23 2f2dA4 GLY 56 HA2 -0.00 -0.02 0.43 -0.51 4.01 3.90 2f2dA4 GLY 56 HA3 -0.00 0.10 0.29 -0.51 4.01 3.89 2f2dA4 SER 57 H -0.00 0.24 -0.11 -0.55 8.46 8.05 2f2dA4 SER 57 HA -0.00 -0.00 0.54 -0.75 4.49 4.27 2f2dA4 SER 57 HB2 0.00 -0.01 0.07 -0.04 3.95 3.96 2f2dA4 SER 57 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 2f2dA4 SER 58 H -0.00 0.17 0.26 -0.55 8.46 8.34 2f2dA4 SER 58 HA 0.00 0.13 0.76 -0.75 4.49 4.63 2f2dA4 SER 58 HB2 -0.00 -0.03 -0.01 -0.04 3.95 3.87 2f2dA4 SER 58 HB3 -0.00 0.05 -0.02 -0.04 3.93 3.92 2f2dA4 ARG 59 H 0.00 0.12 0.08 -0.55 8.46 8.12 2f2dA4 ARG 59 HA 0.01 0.21 0.50 -0.75 4.34 4.31 2f2dA4 ARG 59 HB2 0.01 0.17 0.06 -0.04 1.90 2.10 2f2dA4 ARG 59 HB3 0.01 -0.15 -0.14 -0.04 1.80 1.48 2f2dA4 ARG 59 HG2 0.01 -0.12 0.16 -0.04 1.67 1.67 2f2dA4 ARG 59 HG3 0.01 0.11 0.12 -0.04 1.67 1.86 2f2dA4 ARG 59 HD2 0.01 -0.03 0.07 -0.04 3.22 3.22 2f2dA4 ARG 59 HD3 0.01 0.06 0.10 -0.04 3.22 3.35 2f2dA4 PRO 60 HA -0.01 0.03 0.09 -0.51 4.44 4.04 2f2dA4 PRO 60 HB2 -0.03 0.01 0.06 -0.04 2.28 2.29 2f2dA4 PRO 60 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 2f2dA4 PRO 60 HG2 -0.03 0.02 0.04 -0.04 2.03 2.02 2f2dA4 PRO 60 HG3 -0.02 -0.04 0.07 -0.04 2.03 2.00 2f2dA4 PRO 60 HD2 0.00 0.22 0.22 -0.04 3.68 4.08 2f2dA4 PRO 60 HD3 -0.00 0.16 0.37 -0.04 3.65 4.13 2f2dA4 VAL 61 H -0.01 0.03 0.11 -0.55 8.24 7.83 2f2dA4 VAL 61 HA -0.00 0.15 0.35 -0.75 4.13 3.88 2f2dA4 VAL 61 HB -0.00 0.03 0.07 -0.04 2.12 2.17 2f2dA4 VAL 61 HG13 -0.00 0.02 0.01 -0.04 0.97 0.96 2f2dA4 VAL 61 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.79 2f2dA4 LYS 62 H 0.00 0.12 0.12 -0.55 8.42 8.11 2f2dA4 LYS 62 HA 0.00 0.18 0.50 -0.75 4.32 4.25 2f2dA4 LYS 62 HB2 0.01 -0.03 0.15 -0.04 1.87 1.96 2f2dA4 LYS 62 HB3 0.01 -0.04 0.19 -0.04 1.79 1.90 2f2dA4 LYS 62 HG2 0.02 0.17 0.16 -0.04 1.46 1.77 2f2dA4 LYS 62 HG3 0.01 -0.05 0.10 -0.04 1.46 1.49 2f2dA4 LYS 62 HD2 0.02 0.13 0.06 -0.04 1.69 1.85 2f2dA4 LYS 62 HD3 0.01 -0.10 -0.01 -0.04 1.68 1.53 2f2dA4 LYS 62 HE2 0.00 -0.07 -0.44 -0.04 2.99 2.45 2f2dA4 LYS 62 HE3 0.01 0.16 -0.13 -0.04 2.99 3.00 2f2dA4 GLY 63 H -0.01 0.29 0.17 -0.55 8.43 8.33 2f2dA4 GLY 63 HA2 -0.01 0.02 0.41 -0.51 4.01 3.92 2f2dA4 GLY 63 HA3 -0.01 0.09 0.28 -0.51 4.01 3.86 2f2dA4 GLN 64 H -0.03 0.34 -0.05 -0.55 8.47 8.19 2f2dA4 GLN 64 HA -0.04 -0.02 0.43 -0.75 4.36 3.97 2f2dA4 GLN 64 HB2 -0.05 0.05 0.07 -0.04 2.15 2.17 2f2dA4 GLN 64 HB3 -0.06 0.06 -0.17 -0.04 2.02 1.82 2f2dA4 GLN 64 HG2 -0.02 -0.03 -0.02 -0.04 2.40 2.29 2f2dA4 GLN 64 HG3 -0.03 -0.04 -0.03 -0.04 2.39 2.25 2f2dA4 GLN 64 HE21 -0.03 0.06 -0.26 -0.04 6.97 6.71 2f2dA4 GLN 64 HE22 -0.02 -0.06 -0.19 -0.04 7.69 7.37 2f2dA4 VAL 65 H -0.06 0.32 0.15 -0.55 8.24 8.10 2f2dA4 VAL 65 HA -0.15 0.06 0.68 -0.75 4.13 3.96 2f2dA4 VAL 65 HB -0.05 0.18 0.10 -0.04 2.12 2.30 2f2dA4 VAL 65 HG13 -0.06 -0.05 -0.16 -0.04 0.97 0.67 2f2dA4 VAL 65 HG23 -0.04 -0.00 -0.04 -0.04 0.95 0.83 2f2dA4 VAL 66 H -0.37 0.36 0.32 -0.55 8.24 8.00 2f2dA4 VAL 66 HA -0.15 0.08 0.75 -0.75 4.13 4.06 2f2dA4 VAL 66 HB -0.16 0.00 -0.01 -0.04 2.12 1.91 2f2dA4 VAL 66 HG13 -0.12 0.02 -0.07 -0.04 0.97 0.76 2f2dA4 VAL 66 HG23 -0.63 0.00 -0.02 -0.04 0.95 0.26 2f2dA4 THR 67 H -0.08 0.53 0.36 -0.55 8.28 8.54 2f2dA4 THR 67 HA -0.00 0.20 0.74 -0.75 4.39 4.58 2f2dA4 THR 67 HB -0.02 -0.02 0.19 -0.04 4.32 4.44 2f2dA4 THR 67 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.05 2f2dA4 VAL 68 H 0.12 0.44 0.27 -0.55 8.24 8.52 2f2dA4 VAL 68 HA 0.10 0.09 0.96 -0.75 4.13 4.53 2f2dA4 VAL 68 HB 0.13 0.02 -0.12 -0.04 2.12 2.11 2f2dA4 VAL 68 HG13 0.18 0.01 -0.21 -0.04 0.97 0.92 2f2dA4 VAL 68 HG23 0.22 0.03 0.02 -0.04 0.95 1.18 2f2dA4 HIS 69 H 0.15 0.60 0.27 -0.55 8.41 8.89 2f2dA4 HIS 69 HA 0.03 0.16 0.88 -0.75 4.63 4.95 2f2dA4 HIS 69 HB2 0.02 -0.01 0.05 -0.04 3.26 3.28 2f2dA4 HIS 69 HB3 0.03 0.06 0.23 -0.04 3.20 3.47 2f2dA4 HIS 69 HD2 0.02 0.09 -0.46 -0.04 6.97 6.57 2f2dA4 HIS 69 HE1 0.01 0.02 -0.08 -0.04 7.75 7.66 2f2dA4 LEU 70 H 0.16 0.35 0.08 -0.55 8.37 8.42 2f2dA4 LEU 70 HA 0.03 0.07 0.53 -0.75 4.35 4.21 2f2dA4 LEU 70 HB2 0.07 0.02 0.01 -0.04 1.64 1.69 2f2dA4 LEU 70 HB3 0.06 0.04 0.20 -0.04 1.64 1.90 2f2dA4 LEU 70 HG 0.03 0.01 -0.08 -0.04 1.64 1.56 2f2dA4 LEU 70 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2f2dA4 LEU 70 HD23 0.04 -0.00 -0.17 -0.04 0.89 0.72 2f2dA4 GLN 71 H -0.06 0.37 0.02 -0.55 8.47 8.25 2f2dA4 GLN 71 HA -0.06 0.06 0.60 -0.75 4.36 4.20 2f2dA4 GLN 71 HB2 -0.11 0.09 0.27 -0.04 2.15 2.35 2f2dA4 GLN 71 HB3 -0.11 -0.01 0.02 -0.04 2.02 1.88 2f2dA4 GLN 71 HG2 -0.81 -0.08 -0.20 -0.04 2.40 1.27 2f2dA4 GLN 71 HG3 -0.52 0.18 -0.06 -0.04 2.39 1.95 2f2dA4 GLN 71 HE21 -0.16 0.18 -0.01 -0.04 6.97 6.94 2f2dA4 GLN 71 HE22 -0.10 -0.04 -0.04 -0.04 7.69 7.48 2f2dA4 THR 72 H 0.01 0.51 0.13 -0.55 8.28 8.38 2f2dA4 THR 72 HA 0.03 -0.06 0.30 -0.75 4.39 3.90 2f2dA4 THR 72 HB 0.04 -0.02 0.22 -0.04 4.32 4.51 2f2dA4 THR 72 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 2f2dA4 SER 73 H 0.03 0.19 0.14 -0.55 8.46 8.28 2f2dA4 SER 73 HA 0.03 0.04 0.96 -0.75 4.49 4.77 2f2dA4 SER 73 HB2 0.02 -0.01 -0.06 -0.04 3.95 3.86 2f2dA4 SER 73 HB3 0.03 0.21 0.07 -0.04 3.93 4.20 2f2dA4 LEU 74 H 0.02 0.46 0.30 -0.55 8.37 8.61 2f2dA4 LEU 74 HA 0.01 0.15 0.88 -0.75 4.35 4.63 2f2dA4 LEU 74 HB2 0.01 -0.01 0.22 -0.04 1.64 1.81 2f2dA4 LEU 74 HB3 0.00 -0.07 0.10 -0.04 1.64 1.63 2f2dA4 LEU 74 HG -0.00 0.07 0.10 -0.04 1.64 1.77 2f2dA4 LEU 74 HD13 0.00 0.03 0.02 -0.04 0.93 0.95 2f2dA4 LEU 74 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 2f2dA4 GLU 75 H 0.00 0.42 0.25 -0.55 8.60 8.72 2f2dA4 GLU 75 HA 0.02 0.04 0.22 -0.75 4.29 3.81 2f2dA4 GLU 75 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.04 2f2dA4 GLU 75 HB3 -0.02 0.01 -0.09 -0.04 1.99 1.85 2f2dA4 GLU 75 HG2 -0.01 0.05 0.08 -0.04 2.34 2.42 2f2dA4 GLU 75 HG3 -0.00 0.01 -0.11 -0.04 2.34 2.20 2f2dA4 ASN 76 H 0.01 0.01 -0.24 -0.55 8.53 7.76 2f2dA4 ASN 76 HA 0.02 0.11 0.52 -0.75 4.76 4.65 2f2dA4 ASN 76 HB2 0.01 -0.07 0.07 -0.04 2.88 2.85 2f2dA4 ASN 76 HB3 0.01 0.06 -0.00 -0.04 2.79 2.82 2f2dA4 ASN 76 HD21 0.00 -0.02 0.01 -0.04 7.03 6.99 2f2dA4 ASN 76 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 2f2dA4 GLY 77 H 0.01 -0.02 -0.11 -0.55 8.43 7.77 2f2dA4 GLY 77 HA2 0.02 0.08 0.12 -0.51 4.01 3.73 2f2dA4 GLY 77 HA3 0.02 0.13 0.65 -0.51 4.01 4.30 2f2dA4 THR 78 H 0.02 0.26 0.06 -0.55 8.28 8.06 2f2dA4 THR 78 HA 0.01 0.14 0.57 -0.75 4.39 4.35 2f2dA4 THR 78 HB 0.00 -0.07 0.13 -0.04 4.32 4.34 2f2dA4 THR 78 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 2f2dA4 ARG 79 H 0.02 0.20 0.05 -0.55 8.46 8.18 2f2dA4 ARG 79 HA 0.03 0.06 0.79 -0.75 4.34 4.47 2f2dA4 ARG 79 HB2 0.02 -0.01 0.05 -0.04 1.90 1.91 2f2dA4 ARG 79 HB3 0.02 0.01 0.14 -0.04 1.80 1.93 2f2dA4 ARG 79 HG2 0.02 0.07 -0.27 -0.04 1.67 1.45 2f2dA4 ARG 79 HG3 0.01 0.06 -0.21 -0.04 1.67 1.48 2f2dA4 ARG 79 HD2 0.02 -0.00 -0.07 -0.04 3.22 3.12 2f2dA4 ARG 79 HD3 -0.01 -0.06 -0.13 -0.04 3.22 2.98 2f2dA4 VAL 80 H 0.05 0.27 0.37 -0.55 8.24 8.39 2f2dA4 VAL 80 HA 0.10 0.11 0.49 -0.75 4.13 4.08 2f2dA4 VAL 80 HB 0.19 -0.03 -0.01 -0.04 2.12 2.23 2f2dA4 VAL 80 HG13 0.01 0.04 -0.09 -0.04 0.97 0.88 2f2dA4 VAL 80 HG23 0.11 0.03 0.07 -0.04 0.95 1.11 2f2dA4 GLN 81 H 0.08 0.36 0.11 -0.55 8.47 8.48 2f2dA4 GLN 81 HA -0.01 0.18 0.81 -0.75 4.36 4.58 2f2dA4 GLN 81 HB2 -0.07 0.02 -0.14 -0.04 2.15 1.91 2f2dA4 GLN 81 HB3 -0.00 -0.04 0.14 -0.04 2.02 2.08 2f2dA4 GLN 81 HG2 -0.23 -0.03 -0.01 -0.04 2.40 2.09 2f2dA4 GLN 81 HG3 -0.10 -0.03 -0.09 -0.04 2.39 2.13 2f2dA4 GLN 81 HE21 -0.10 0.00 -0.20 -0.04 6.97 6.64 2f2dA4 GLN 81 HE22 -0.18 0.01 -0.02 -0.04 7.69 7.46 2f2dA4 GLU 82 H 0.04 0.25 -0.01 -0.55 8.60 8.33 2f2dA4 GLU 82 HA 0.05 0.15 0.97 -0.75 4.29 4.70 2f2dA4 GLU 82 HB2 0.08 0.02 -0.05 -0.04 2.09 2.09 2f2dA4 GLU 82 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.89 2f2dA4 GLU 82 HG2 0.07 0.02 0.03 -0.04 2.34 2.42 2f2dA4 GLU 82 HG3 0.17 0.01 0.02 -0.04 2.34 2.50 2f2dA4 GLU 83 H 0.11 0.41 0.15 -0.55 8.60 8.73 2f2dA4 GLU 83 HA 0.03 0.20 0.65 -0.75 4.29 4.43 2f2dA4 GLU 83 HB2 0.06 -0.02 0.19 -0.04 2.09 2.27 2f2dA4 GLU 83 HB3 0.03 0.03 0.01 -0.04 1.99 2.03 2f2dA4 GLU 83 HG2 -0.02 0.05 -0.09 -0.04 2.34 2.23 2f2dA4 GLU 83 HG3 -0.01 -0.02 -0.30 -0.04 2.34 1.97 2f2dA4 PRO 84 HA -0.35 0.02 0.29 -0.51 4.44 3.89 2f2dA4 PRO 84 HB2 -0.28 0.03 0.12 -0.04 2.28 2.11 2f2dA4 PRO 84 HB3 -0.60 0.01 -0.01 -0.04 2.02 1.37 2f2dA4 PRO 84 HG2 -0.08 0.03 0.13 -0.04 2.03 2.07 2f2dA4 PRO 84 HG3 -0.08 0.04 0.07 -0.04 2.03 2.02 2f2dA4 PRO 84 HD2 -0.02 0.09 0.15 -0.04 3.68 3.87 2f2dA4 PRO 84 HD3 0.01 0.34 0.15 -0.04 3.65 4.11 2f2dA4 GLU 85 H 0.02 0.48 0.18 -0.55 8.60 8.73 2f2dA4 GLU 85 HA 0.02 -0.07 0.26 -0.75 4.29 3.74 2f2dA4 GLU 85 HB2 0.00 -0.07 0.02 -0.04 2.09 2.00 2f2dA4 GLU 85 HB3 -0.02 0.04 0.13 -0.04 1.99 2.10 2f2dA4 GLU 85 HG2 -0.02 0.10 0.03 -0.04 2.34 2.40 2f2dA4 GLU 85 HG3 -0.00 -0.07 0.05 -0.04 2.34 2.28 2f2dA4 LEU 86 H 0.08 0.30 0.22 -0.55 8.37 8.43 2f2dA4 LEU 86 HA 0.07 0.15 0.88 -0.75 4.35 4.70 2f2dA4 LEU 86 HB2 0.08 0.03 0.11 -0.04 1.64 1.82 2f2dA4 LEU 86 HB3 0.12 0.00 0.31 -0.04 1.64 2.03 2f2dA4 LEU 86 HG 0.11 0.02 -0.07 -0.04 1.64 1.66 2f2dA4 LEU 86 HD13 0.03 0.01 0.06 -0.04 0.93 1.00 2f2dA4 LEU 86 HD23 0.01 -0.03 0.05 -0.04 0.89 0.88 2f2dA4 VAL 87 H 0.08 0.19 0.05 -0.55 8.24 8.01 2f2dA4 VAL 87 HA 0.04 0.21 0.55 -0.75 4.13 4.18 2f2dA4 VAL 87 HB 0.02 -0.03 -0.05 -0.04 2.12 2.02 2f2dA4 VAL 87 HG13 0.03 0.00 -0.01 -0.04 0.97 0.95 2f2dA4 VAL 87 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 2f2dA4 PHE 88 H -0.12 0.40 0.19 -0.55 8.34 8.25 2f2dA4 PHE 88 HA 0.00 0.06 0.53 -0.75 4.62 4.46 2f2dA4 PHE 88 HB2 0.00 -0.06 0.04 -0.04 3.15 3.09 2f2dA4 PHE 88 HB3 0.00 0.11 -0.18 -0.04 3.06 2.95 2f2dA4 PHE 88 HD2 0.01 0.13 -0.25 -0.04 7.28 7.13 2f2dA4 PHE 88 HE2 0.01 -0.04 -0.09 -0.04 7.38 7.22 2f2dA4 PHE 88 HZ 0.01 0.04 -0.13 -0.04 7.32 7.20 2f2dA4 THR 89 H 0.11 0.13 0.08 -0.55 8.28 8.06 2f2dA4 THR 89 HA -0.08 0.11 0.54 -0.75 4.39 4.21 2f2dA4 THR 89 HB 0.04 -0.02 -0.01 -0.04 4.32 4.29 2f2dA4 THR 89 HG23 -0.00 0.06 -0.15 -0.04 1.22 1.09 2f2dA4 LEU 90 H -0.10 0.46 0.18 -0.55 8.37 8.37 2f2dA4 LEU 90 HA 0.09 -0.05 0.32 -0.75 4.35 3.96 2f2dA4 LEU 90 HB2 -0.12 0.07 0.16 -0.04 1.64 1.71 2f2dA4 LEU 90 HB3 -0.03 0.02 0.13 -0.04 1.64 1.72 2f2dA4 LEU 90 HG 0.06 -0.12 -0.04 -0.04 1.64 1.50 2f2dA4 LEU 90 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 2f2dA4 LEU 90 HD23 0.02 0.02 -0.38 -0.04 0.89 0.50 2f2dA4 GLY 91 H 0.13 0.10 0.14 -0.55 8.43 8.26 2f2dA4 GLY 91 HA2 0.06 0.02 0.32 -0.51 4.01 3.90 2f2dA4 GLY 91 HA3 0.04 0.09 0.37 -0.51 4.01 4.00 2f2dA4 ASP 92 H 0.08 -0.07 0.04 -0.55 8.40 7.91 2f2dA4 ASP 92 HA 0.03 0.17 0.67 -0.75 4.63 4.74 2f2dA4 ASP 92 HB2 0.08 0.07 -0.23 -0.04 2.71 2.59 2f2dA4 ASP 92 HB3 0.04 0.01 -0.07 -0.04 2.70 2.64 2f2dA4 CYS 93 H 0.04 -0.12 0.08 -0.55 8.50 7.96 2f2dA4 CYS 93 HA -0.01 -0.07 0.35 -0.75 4.58 4.09 2f2dA4 CYS 93 HB2 0.00 -0.04 -0.07 -0.04 2.97 2.82 2f2dA4 CYS 93 HB3 0.00 0.18 0.32 -0.04 2.97 3.43 2f2dA4 ASP 94 H -0.05 -0.03 0.06 -0.55 8.40 7.83 2f2dA4 ASP 94 HA -0.01 0.23 0.79 -0.75 4.63 4.88 2f2dA4 ASP 94 HB2 0.08 0.07 -0.22 -0.04 2.71 2.60 2f2dA4 ASP 94 HB3 0.08 -0.10 0.08 -0.04 2.70 2.72 2f2dA4 VAL 95 H -0.29 -0.00 0.11 -0.55 8.24 7.51 2f2dA4 VAL 95 HA -0.15 0.18 0.52 -0.75 4.13 3.93 2f2dA4 VAL 95 HB -0.25 -0.09 0.17 -0.04 2.12 1.91 2f2dA4 VAL 95 HG13 -0.21 0.04 -0.05 -0.04 0.97 0.71 2f2dA4 VAL 95 HG23 -0.89 -0.01 -0.03 -0.04 0.95 -0.02 2f2dA4 ILE 96 H -0.14 0.09 0.17 -0.55 8.25 7.82 2f2dA4 ILE 96 HA -0.13 0.18 0.47 -0.75 4.18 3.95 2f2dA4 ILE 96 HB -0.09 0.14 0.25 -0.04 1.89 2.16 2f2dA4 ILE 96 HG12 -0.06 0.04 0.14 -0.04 1.49 1.57 2f2dA4 ILE 96 HG13 -0.06 -0.29 0.07 -0.04 1.21 0.89 2f2dA4 ILE 96 HG23 -0.22 0.04 0.15 -0.04 0.93 0.86 2f2dA4 ILE 96 HD13 0.03 0.00 0.05 -0.04 0.88 0.92 2f2dA4 GLN 97 H -0.06 0.32 0.23 -0.55 8.47 8.40 2f2dA4 GLN 97 HA -0.02 0.00 0.33 -0.75 4.36 3.92 2f2dA4 GLN 97 HB2 0.06 0.11 0.18 -0.04 2.15 2.46 2f2dA4 GLN 97 HB3 0.10 -0.04 0.06 -0.04 2.02 2.10 2f2dA4 GLN 97 HG2 -0.04 0.06 0.11 -0.04 2.40 2.48 2f2dA4 GLN 97 HG3 -0.00 0.04 0.05 -0.04 2.39 2.43 2f2dA4 GLN 97 HE21 -0.04 0.08 -0.04 -0.04 6.97 6.92 2f2dA4 GLN 97 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 2f2dA4 ALA 98 H 0.03 0.29 -0.39 -0.55 8.40 7.79 2f2dA4 ALA 98 HA 0.02 0.04 0.45 -0.75 4.34 4.09 2f2dA4 ALA 98 HB3 0.05 -0.03 -0.10 -0.04 1.41 1.29 2f2dA4 LEU 99 H -0.03 0.10 -0.20 -0.55 8.37 7.70 2f2dA4 LEU 99 HA -0.00 0.13 0.49 -0.75 4.35 4.21 2f2dA4 LEU 99 HB2 -0.04 -0.05 0.05 -0.04 1.64 1.55 2f2dA4 LEU 99 HB3 -0.15 -0.01 0.08 -0.04 1.64 1.52 2f2dA4 LEU 99 HG -0.07 -0.01 -0.05 -0.04 1.64 1.47 2f2dA4 LEU 99 HD13 -0.02 0.01 -0.22 -0.04 0.93 0.66 2f2dA4 LEU 99 HD23 0.05 0.00 -0.09 -0.04 0.89 0.80 2f2dA4 ASP 100 H -0.13 0.50 -0.08 -0.55 8.40 8.14 2f2dA4 ASP 100 HA -0.12 -0.00 0.19 -0.75 4.63 3.95 2f2dA4 ASP 100 HB2 -0.18 0.09 -0.14 -0.04 2.71 2.44 2f2dA4 ASP 100 HB3 -0.07 0.02 -0.06 -0.04 2.70 2.55 2f2dA4 LEU 101 H -0.02 0.28 -0.16 -0.55 8.37 7.92 2f2dA4 LEU 101 HA 0.01 0.04 0.44 -0.75 4.35 4.09 2f2dA4 LEU 101 HB2 -0.01 0.13 0.07 -0.04 1.64 1.79 2f2dA4 LEU 101 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.60 2f2dA4 LEU 101 HG 0.01 -0.05 0.08 -0.04 1.64 1.64 2f2dA4 LEU 101 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2f2dA4 LEU 101 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2f2dA4 SER 102 H 0.00 0.23 -0.34 -0.55 8.46 7.80 2f2dA4 SER 102 HA 0.02 0.04 0.53 -0.75 4.49 4.32 2f2dA4 SER 102 HB2 0.03 0.01 0.06 -0.04 3.95 4.02 2f2dA4 SER 102 HB3 0.01 -0.10 0.05 -0.04 3.93 3.86 2f2dA4 VAL 103 H 0.05 0.25 -0.45 -0.55 8.24 7.54 2f2dA4 VAL 103 HA 0.08 0.03 0.27 -0.75 4.13 3.76 2f2dA4 VAL 103 HB 0.13 0.04 0.07 -0.04 2.12 2.32 2f2dA4 VAL 103 HG13 0.14 -0.02 -0.10 -0.04 0.97 0.96 2f2dA4 VAL 103 HG23 0.23 -0.00 -0.11 -0.04 0.95 1.03 2f2dA4 PRO 104 HA 0.03 0.09 0.41 -0.51 4.44 4.46 2f2dA4 PRO 104 HB2 0.02 0.02 -0.03 -0.04 2.28 2.25 2f2dA4 PRO 104 HB3 0.02 -0.01 0.07 -0.04 2.02 2.07 2f2dA4 PRO 104 HG2 0.02 0.13 0.02 -0.04 2.03 2.16 2f2dA4 PRO 104 HG3 0.03 -0.02 0.05 -0.04 2.03 2.04 2f2dA4 PRO 104 HD2 0.04 0.16 -0.09 -0.04 3.68 3.76 2f2dA4 PRO 104 HD3 0.05 0.01 0.07 -0.04 3.65 3.75 2f2dA4 LEU 105 H 0.02 0.20 -0.53 -0.55 8.37 7.52 2f2dA4 LEU 105 HA 0.01 0.09 0.69 -0.75 4.35 4.39 2f2dA4 LEU 105 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 2f2dA4 LEU 105 HB3 0.01 -0.02 0.03 -0.04 1.64 1.61 2f2dA4 LEU 105 HG 0.02 0.15 0.13 -0.04 1.64 1.90 2f2dA4 LEU 105 HD13 0.01 -0.03 0.03 -0.04 0.93 0.91 2f2dA4 LEU 105 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 2f2dA4 MET 106 H 0.02 0.27 -0.40 -0.55 8.47 7.82 2f2dA4 MET 106 HA 0.02 -0.03 0.53 -0.75 4.52 4.28 2f2dA4 MET 106 HB2 0.04 0.26 -0.21 -0.04 2.15 2.20 2f2dA4 MET 106 HB3 0.05 0.06 0.07 -0.04 2.03 2.16 2f2dA4 MET 106 HG2 0.04 -0.01 -0.17 -0.04 2.63 2.44 2f2dA4 MET 106 HG3 0.03 -0.01 -0.02 -0.04 2.56 2.52 2f2dA4 MET 106 HE3 0.05 0.02 -0.14 -0.04 2.10 1.98 2f2dA4 ASP 107 H 0.01 0.11 0.01 -0.55 8.40 7.99 2f2dA4 ASP 107 HA 0.01 0.11 0.22 -0.75 4.63 4.21 2f2dA4 ASP 107 HB2 0.00 -0.01 -0.04 -0.04 2.71 2.63 2f2dA4 ASP 107 HB3 0.00 0.05 -0.25 -0.04 2.70 2.46 2f2dA4 VAL 108 H 0.00 0.15 -0.06 -0.55 8.24 7.78 2f2dA4 VAL 108 HA 0.01 0.02 0.31 -0.75 4.13 3.71 2f2dA4 VAL 108 HB -0.00 0.01 0.03 -0.04 2.12 2.12 2f2dA4 VAL 108 HG13 -0.01 0.06 0.09 -0.04 0.97 1.08 2f2dA4 VAL 108 HG23 -0.00 -0.04 0.14 -0.04 0.95 1.01 2f2dA4 GLY 109 H 0.01 0.11 0.11 -0.55 8.43 8.12 2f2dA4 GLY 109 HA2 0.01 0.17 0.37 -0.51 4.01 4.05 2f2dA4 GLY 109 HA3 0.01 0.09 0.67 -0.51 4.01 4.27 2f2dA4 GLU 110 H 0.01 0.46 -0.19 -0.55 8.60 8.34 2f2dA4 GLU 110 HA 0.01 0.11 0.38 -0.75 4.29 4.03 2f2dA4 GLU 110 HB2 0.01 -0.05 -0.03 -0.04 2.09 1.98 2f2dA4 GLU 110 HB3 0.02 -0.01 0.09 -0.04 1.99 2.04 2f2dA4 GLU 110 HG2 0.00 0.04 -0.32 -0.04 2.34 2.02 2f2dA4 GLU 110 HG3 -0.00 0.10 -0.04 -0.04 2.34 2.36 2f2dA4 THR 111 H 0.00 0.25 0.27 -0.55 8.28 8.25 2f2dA4 THR 111 HA 0.01 0.22 0.99 -0.75 4.39 4.86 2f2dA4 THR 111 HB 0.00 -0.06 0.21 -0.04 4.32 4.43 2f2dA4 THR 111 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.10 2f2dA4 ALA 112 H 0.02 0.69 0.29 -0.55 8.40 8.84 2f2dA4 ALA 112 HA -0.01 -0.15 0.93 -0.75 4.34 4.36 2f2dA4 ALA 112 HB3 0.02 0.05 -0.10 -0.04 1.41 1.34 2f2dA4 MET 113 H -0.01 0.29 0.25 -0.55 8.47 8.45 2f2dA4 MET 113 HA 0.10 0.08 0.73 -0.75 4.52 4.68 2f2dA4 MET 113 HB2 0.02 -0.00 0.06 -0.04 2.15 2.19 2f2dA4 MET 113 HB3 -0.01 -0.02 0.07 -0.04 2.03 2.03 2f2dA4 MET 113 HG2 0.23 0.01 -0.09 -0.04 2.63 2.73 2f2dA4 MET 113 HG3 0.37 -0.01 -0.17 -0.04 2.56 2.72 2f2dA4 MET 113 HE3 0.05 0.01 -0.07 -0.04 2.10 2.05 2f2dA4 VAL 114 H 0.18 0.47 0.28 -0.55 8.24 8.62 2f2dA4 VAL 114 HA 0.34 0.23 0.99 -0.75 4.13 4.93 2f2dA4 VAL 114 HB 0.07 -0.04 0.15 -0.04 2.12 2.26 2f2dA4 VAL 114 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.78 2f2dA4 VAL 114 HG23 0.08 0.04 -0.15 -0.04 0.95 0.88 2f2dA4 THR 115 H -0.23 0.52 0.18 -0.55 8.28 8.20 2f2dA4 THR 115 HA -0.16 0.22 0.96 -0.75 4.39 4.65 2f2dA4 THR 115 HB -0.47 -0.02 -0.07 -0.04 4.32 3.73 2f2dA4 THR 115 HG23 -0.23 0.00 -0.14 -0.04 1.22 0.81 2f2dA4 ALA 116 H -0.05 0.46 0.20 -0.55 8.40 8.46 2f2dA4 ALA 116 HA 0.02 0.08 0.71 -0.75 4.34 4.39 2f2dA4 ALA 116 HB3 0.07 -0.05 0.14 -0.04 1.41 1.53 2f2dA4 ASP 117 H 0.20 0.32 0.17 -0.55 8.40 8.54 2f2dA4 ASP 117 HA -0.00 0.10 0.32 -0.75 4.63 4.29 2f2dA4 ASP 117 HB2 0.21 -0.01 0.18 -0.04 2.71 3.05 2f2dA4 ASP 117 HB3 0.08 0.02 0.19 -0.04 2.70 2.95 2f2dA4 SER 118 H 0.02 0.36 -0.01 -0.55 8.46 8.28 2f2dA4 SER 118 HA -0.01 -0.07 0.22 -0.75 4.49 3.88 2f2dA4 SER 118 HB2 -0.08 0.33 -0.12 -0.04 3.95 4.04 2f2dA4 SER 118 HB3 -0.02 0.21 -0.35 -0.04 3.93 3.73 2f2dA4 LYS 119 H -0.04 -0.23 -0.26 -0.55 8.42 7.35 2f2dA4 LYS 119 HA -0.17 0.18 0.47 -0.75 4.32 4.04 2f2dA4 LYS 119 HB2 -0.17 0.31 -0.28 -0.04 1.87 1.69 2f2dA4 LYS 119 HB3 -0.32 -0.14 -0.31 -0.04 1.79 0.98 2f2dA4 LYS 119 HG2 -1.02 -0.05 -0.27 -0.04 1.46 0.08 2f2dA4 LYS 119 HG3 -0.33 0.05 -0.05 -0.04 1.46 1.09 2f2dA4 LYS 119 HD2 -0.14 0.07 -0.03 -0.04 1.69 1.55 2f2dA4 LYS 119 HD3 -0.22 -0.06 -0.07 -0.04 1.68 1.29 2f2dA4 LYS 119 HE2 -0.28 -0.04 -0.07 -0.04 2.99 2.56 2f2dA4 LYS 119 HE3 -0.15 0.04 -0.04 -0.04 2.99 2.80 2f2dA4 TYR 120 H -0.14 0.03 -0.11 -0.55 8.29 7.52 2f2dA4 TYR 120 HA -0.04 0.24 0.44 -0.75 4.56 4.45 2f2dA4 TYR 120 HB2 -0.03 -0.10 0.05 -0.04 3.06 2.95 2f2dA4 TYR 120 HB3 -0.03 0.05 -0.13 -0.04 2.98 2.83 2f2dA4 TYR 120 HD2 -0.03 -0.07 -0.06 -0.04 7.15 6.95 2f2dA4 TYR 120 HE2 -0.02 0.07 -0.11 -0.04 6.85 6.75 2f2dA4 CYS 121 H 0.08 -0.11 -0.09 -0.55 8.50 7.84 2f2dA4 CYS 121 HA 0.05 0.03 0.60 -0.75 4.58 4.51 2f2dA4 CYS 121 HB2 0.08 -0.02 0.12 -0.04 2.97 3.12 2f2dA4 CYS 121 HB3 0.12 -0.05 0.08 -0.04 2.97 3.07 2f2dA4 TYR 122 H 0.09 -0.19 -0.24 -0.55 8.29 7.41 2f2dA4 TYR 122 HA -0.05 0.19 0.68 -0.75 4.56 4.63 2f2dA4 TYR 122 HB2 -0.05 -0.07 -0.05 -0.04 3.06 2.85 2f2dA4 TYR 122 HB3 -0.05 0.32 -0.06 -0.04 2.98 3.15 2f2dA4 TYR 122 HD2 -0.02 0.02 -0.18 -0.04 7.15 6.92 2f2dA4 TYR 122 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.76 2f2dA4 GLY 123 H 0.03 0.03 -0.13 -0.55 8.43 7.81 2f2dA4 GLY 123 HA2 -0.10 0.18 0.13 -0.51 4.01 3.71 2f2dA4 GLY 123 HA3 -0.07 0.19 0.71 -0.51 4.01 4.34 2f2dA4 PRO 124 HA -0.44 0.15 0.38 -0.51 4.44 4.02 2f2dA4 PRO 124 HB2 0.01 0.01 0.05 -0.04 2.28 2.30 2f2dA4 PRO 124 HB3 -0.08 0.02 0.11 -0.04 2.02 2.03 2f2dA4 PRO 124 HG2 -0.03 0.03 0.05 -0.04 2.03 2.04 2f2dA4 PRO 124 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 2f2dA4 PRO 124 HD2 -0.07 0.13 0.22 -0.04 3.68 3.92 2f2dA4 PRO 124 HD3 -0.09 0.15 0.21 -0.04 3.65 3.88 2f2dA4 GLN 125 H -0.03 0.13 -0.59 -0.55 8.47 7.44 2f2dA4 GLN 125 HA -0.01 0.13 0.73 -0.75 4.36 4.45 2f2dA4 GLN 125 HB2 0.01 -0.00 0.01 -0.04 2.15 2.12 2f2dA4 GLN 125 HB3 0.02 -0.00 0.06 -0.04 2.02 2.06 2f2dA4 GLN 125 HG2 0.02 -0.02 -0.03 -0.04 2.40 2.33 2f2dA4 GLN 125 HG3 0.05 -0.01 -0.17 -0.04 2.39 2.22 2f2dA4 GLN 125 HE21 0.01 0.05 -0.20 -0.04 6.97 6.79 2f2dA4 GLN 125 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 2f2dA4 GLY 126 H -0.04 0.21 -0.03 -0.55 8.43 8.02 2f2dA4 GLY 126 HA2 -0.17 0.08 0.65 -0.51 4.01 4.06 2f2dA4 GLY 126 HA3 -0.14 0.13 0.02 -0.51 4.01 3.50 2f2dA4 ARG 127 H -0.51 0.10 0.04 -0.55 8.46 7.54 2f2dA4 ARG 127 HA -0.07 0.13 0.54 -0.75 4.34 4.19 2f2dA4 ARG 127 HB2 -0.24 -0.05 0.17 -0.04 1.90 1.74 2f2dA4 ARG 127 HB3 -0.04 0.02 0.08 -0.04 1.80 1.83 2f2dA4 ARG 127 HG2 0.00 0.04 -0.04 -0.04 1.67 1.63 2f2dA4 ARG 127 HG3 -0.05 -0.02 -0.08 -0.04 1.67 1.48 2f2dA4 ARG 127 HD2 0.15 0.02 -0.02 -0.04 3.22 3.33 2f2dA4 ARG 127 HD3 0.03 -0.02 0.01 -0.04 3.22 3.19 2f2dA4 SER 128 H -0.06 0.34 0.07 -0.55 8.46 8.27 2f2dA4 SER 128 HA -0.06 -0.02 -0.02 -0.75 4.49 3.63 2f2dA4 SER 128 HB2 -0.05 -0.00 -0.02 -0.04 3.95 3.84 2f2dA4 SER 128 HB3 -0.05 0.03 -0.02 -0.04 3.93 3.85 2f2dA4 PRO 129 HA -0.10 0.05 0.22 -0.51 4.44 4.11 2f2dA4 PRO 129 HB2 -0.21 0.04 -0.01 -0.04 2.28 2.06 2f2dA4 PRO 129 HB3 -0.13 0.02 0.06 -0.04 2.02 1.93 2f2dA4 PRO 129 HG2 -0.57 0.03 0.03 -0.04 2.03 1.48 2f2dA4 PRO 129 HG3 -0.22 0.04 0.06 -0.04 2.03 1.86 2f2dA4 PRO 129 HD2 -0.14 0.10 0.22 -0.04 3.68 3.82 2f2dA4 PRO 129 HD3 -0.10 0.10 0.24 -0.04 3.65 3.85 2f2dA4 TYR 130 H -0.10 0.22 0.01 -0.55 8.29 7.87 2f2dA4 TYR 130 HA -0.03 0.03 0.32 -0.75 4.56 4.12 2f2dA4 TYR 130 HB2 -0.07 0.10 0.10 -0.04 3.06 3.15 2f2dA4 TYR 130 HB3 -0.04 -0.04 -0.03 -0.04 2.98 2.83 2f2dA4 TYR 130 HD2 -0.02 -0.00 -0.13 -0.04 7.15 6.96 2f2dA4 TYR 130 HE2 -0.01 0.07 -0.00 -0.04 6.85 6.88 2f2dA4 ILE 131 H -0.02 0.54 -0.22 -0.55 8.25 7.99 2f2dA4 ILE 131 HA -0.06 0.20 0.67 -0.75 4.18 4.24 2f2dA4 ILE 131 HB -0.50 -0.21 0.05 -0.04 1.89 1.19 2f2dA4 ILE 131 HG12 -0.15 -0.04 -0.06 -0.04 1.49 1.19 2f2dA4 ILE 131 HG13 -0.05 0.09 -0.19 -0.04 1.21 1.01 2f2dA4 ILE 131 HG23 -0.15 0.03 -0.15 -0.04 0.93 0.61 2f2dA4 ILE 131 HD13 -0.21 0.00 -0.05 -0.04 0.88 0.58 2f2dA4 PRO 132 HA -0.05 0.04 0.39 -0.51 4.44 4.31 2f2dA4 PRO 132 HB2 -0.01 0.10 0.02 -0.04 2.28 2.35 2f2dA4 PRO 132 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 2f2dA4 PRO 132 HG2 -0.02 0.13 0.01 -0.04 2.03 2.11 2f2dA4 PRO 132 HG3 -0.02 -0.01 0.03 -0.04 2.03 1.99 2f2dA4 PRO 132 HD2 -0.03 0.05 0.06 -0.04 3.68 3.72 2f2dA4 PRO 132 HD3 -0.03 0.30 -0.21 -0.04 3.65 3.66 2f2dA4 PRO 133 HA -0.13 0.13 0.22 -0.51 4.44 4.16 2f2dA4 PRO 133 HB2 -0.16 0.07 0.04 -0.04 2.28 2.20 2f2dA4 PRO 133 HB3 -0.08 -0.09 0.02 -0.04 2.02 1.83 2f2dA4 PRO 133 HG2 0.05 -0.01 0.11 -0.04 2.03 2.14 2f2dA4 PRO 133 HG3 0.00 0.05 0.12 -0.04 2.03 2.16 2f2dA4 PRO 133 HD2 -0.02 0.08 0.20 -0.04 3.68 3.90 2f2dA4 PRO 133 HD3 -0.04 0.14 0.18 -0.04 3.65 3.88 2f2dA4 HIS 134 H 0.02 0.12 -0.12 -0.55 8.41 7.88 2f2dA4 HIS 134 HA -0.01 0.16 0.68 -0.75 4.63 4.70 2f2dA4 HIS 134 HB2 -0.01 -0.01 0.01 -0.04 3.26 3.21 2f2dA4 HIS 134 HB3 -0.01 -0.05 0.04 -0.04 3.20 3.14 2f2dA4 HIS 134 HD2 -0.01 -0.02 -0.08 -0.04 6.97 6.81 2f2dA4 HIS 134 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69 2f2dA4 ALA 135 H 0.09 0.10 0.02 -0.55 8.40 8.06 2f2dA4 ALA 135 HA 0.02 -0.06 0.37 -0.75 4.34 3.92 2f2dA4 ALA 135 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2f2dA4 ALA 136 H -0.01 0.07 0.08 -0.55 8.40 8.00 2f2dA4 ALA 136 HA -0.01 -0.09 0.32 -0.75 4.34 3.80 2f2dA4 ALA 136 HB3 -0.06 0.03 -0.01 -0.04 1.41 1.33 2f2dA4 LEU 137 H -0.01 0.39 0.36 -0.55 8.37 8.56 2f2dA4 LEU 137 HA -0.00 0.04 1.01 -0.75 4.35 4.64 2f2dA4 LEU 137 HB2 0.02 -0.16 0.19 -0.04 1.64 1.65 2f2dA4 LEU 137 HB3 0.02 0.10 0.03 -0.04 1.64 1.75 2f2dA4 LEU 137 HG 0.00 0.05 0.04 -0.04 1.64 1.68 2f2dA4 LEU 137 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 2f2dA4 LEU 137 HD23 0.01 0.03 -0.01 -0.04 0.89 0.87 2f2dA4 CYS 138 H 0.01 0.26 -0.03 -0.55 8.50 8.19 2f2dA4 CYS 138 HA 0.01 0.18 0.80 -0.75 4.58 4.82 2f2dA4 CYS 138 HB2 0.04 -0.01 -0.06 -0.04 2.97 2.90 2f2dA4 CYS 138 HB3 0.05 0.03 -0.06 -0.04 2.97 2.95 2f2dA4 LEU 139 H 0.03 0.42 0.29 -0.55 8.37 8.57 2f2dA4 LEU 139 HA 0.03 0.07 0.71 -0.75 4.35 4.40 2f2dA4 LEU 139 HB2 0.03 -0.02 -0.10 -0.04 1.64 1.51 2f2dA4 LEU 139 HB3 0.04 -0.03 0.03 -0.04 1.64 1.63 2f2dA4 LEU 139 HG 0.04 0.04 0.08 -0.04 1.64 1.77 2f2dA4 LEU 139 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 2f2dA4 LEU 139 HD23 0.03 0.01 0.08 -0.04 0.89 0.97 2f2dA4 GLU 140 H 0.01 0.60 0.19 -0.55 8.60 8.85 2f2dA4 GLU 140 HA 0.04 0.06 0.57 -0.75 4.29 4.21 2f2dA4 GLU 140 HB2 0.02 0.03 0.01 -0.04 2.09 2.12 2f2dA4 GLU 140 HB3 -0.02 0.14 0.26 -0.04 1.99 2.34 2f2dA4 GLU 140 HG2 -0.03 -0.01 -0.06 -0.04 2.34 2.20 2f2dA4 GLU 140 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 2f2dA4 VAL 141 H 0.03 0.39 0.25 -0.55 8.24 8.37 2f2dA4 VAL 141 HA 0.01 0.00 0.40 -0.75 4.13 3.79 2f2dA4 VAL 141 HB 0.04 0.18 0.17 -0.04 2.12 2.46 2f2dA4 VAL 141 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.76 2f2dA4 VAL 141 HG23 0.04 -0.00 -0.11 -0.04 0.95 0.84 2f2dA4 THR 142 H 0.02 0.46 0.30 -0.55 8.28 8.52 2f2dA4 THR 142 HA 0.03 0.13 0.82 -0.75 4.39 4.62 2f2dA4 THR 142 HB 0.05 -0.02 0.18 -0.04 4.32 4.49 2f2dA4 THR 142 HG23 0.06 0.01 -0.15 -0.04 1.22 1.10 2f2dA4 LEU 143 H 0.04 0.38 -0.12 -0.55 8.37 8.12 2f2dA4 LEU 143 HA 0.06 -0.00 0.56 -0.75 4.35 4.21 2f2dA4 LEU 143 HB2 0.04 0.17 0.03 -0.04 1.64 1.84 2f2dA4 LEU 143 HB3 0.03 -0.12 0.07 -0.04 1.64 1.58 2f2dA4 LEU 143 HG 0.02 0.16 -0.15 -0.04 1.64 1.63 2f2dA4 LEU 143 HD13 0.01 -0.05 -0.29 -0.04 0.93 0.56 2f2dA4 LEU 143 HD23 0.04 0.01 -0.14 -0.04 0.89 0.77 2f2dA4 LYS 144 H 0.05 0.22 0.32 -0.55 8.42 8.45 2f2dA4 LYS 144 HA 0.03 0.12 0.52 -0.75 4.32 4.23 2f2dA4 LYS 144 HB2 0.03 0.07 0.13 -0.04 1.87 2.05 2f2dA4 LYS 144 HB3 0.01 0.00 -0.03 -0.04 1.79 1.74 2f2dA4 LYS 144 HG2 0.07 0.03 -0.10 -0.04 1.46 1.42 2f2dA4 LYS 144 HG3 0.09 -0.04 0.01 -0.04 1.46 1.48 2f2dA4 LYS 144 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.58 2f2dA4 LYS 144 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 2f2dA4 LYS 144 HE2 0.02 -0.07 -0.35 -0.04 2.99 2.54 2f2dA4 LYS 144 HE3 0.00 0.00 -0.20 -0.04 2.99 2.75 2f2dA4 THR 145 H 0.00 0.35 0.23 -0.55 8.28 8.32 2f2dA4 THR 145 HA -0.01 0.14 0.79 -0.75 4.39 4.56 2f2dA4 THR 145 HB -0.02 0.01 -0.07 -0.04 4.32 4.20 2f2dA4 THR 145 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 2f2dA4 ALA 146 H -0.02 0.21 0.07 -0.55 8.40 8.11 2f2dA4 ALA 146 HA -0.06 0.12 0.83 -0.75 4.34 4.47 2f2dA4 ALA 146 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 2f2dA4 VAL 147 H -0.05 0.34 0.07 -0.55 8.24 8.05 2f2dA4 VAL 147 HA -0.03 0.10 0.77 -0.75 4.13 4.22 2f2dA4 VAL 147 HB -0.02 -0.03 0.09 -0.04 2.12 2.12 2f2dA4 VAL 147 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 2f2dA4 VAL 147 HG23 -0.04 0.04 0.03 -0.04 0.95 0.94 2f2dA4 ASP 148 H -0.02 0.08 0.11 -0.55 8.40 8.02 2f2dA4 ASP 148 HA -0.03 0.05 0.48 -0.75 4.63 4.38 2f2dA4 ASP 148 HB2 -0.02 -0.01 0.12 -0.04 2.71 2.76 2f2dA4 ASP 148 HB3 -0.02 0.01 0.07 -0.04 2.70 2.73 2f2dA4 GLY 149 H -0.02 0.08 0.09 -0.55 8.43 8.03 2f2dA4 GLY 149 HA2 -0.02 0.12 0.56 -0.51 4.01 4.15 2f2dA4 GLY 149 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 2f2dA4 PRO 150 HA -0.01 0.01 0.37 -0.51 4.44 4.30 2f2dA4 PRO 150 HB2 -0.01 -0.02 0.02 -0.04 2.28 2.23 2f2dA4 PRO 150 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 2f2dA4 PRO 150 HG2 -0.01 0.08 0.06 -0.04 2.03 2.12 2f2dA4 PRO 150 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 2f2dA4 PRO 150 HD2 -0.01 0.07 0.22 -0.04 3.68 3.91 2f2dA4 PRO 150 HD3 -0.02 0.30 0.26 -0.04 3.65 4.16 2f2dA4 ASP 151 H -0.01 0.08 0.14 -0.55 8.40 8.07 2f2dA4 ASP 151 HA -0.00 0.14 0.40 -0.75 4.63 4.41 2f2dA4 ASP 151 HB2 -0.00 0.02 0.07 -0.04 2.71 2.75 2f2dA4 ASP 151 HB3 -0.00 0.03 0.10 -0.04 2.70 2.78 2f2dA4 LEU 152 H -0.00 0.02 -0.11 -0.55 8.37 7.73 2f2dA4 LEU 152 HA -0.00 0.07 0.58 -0.75 4.35 4.24 2f2dA4 LEU 152 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.67 2f2dA4 LEU 152 HB3 -0.00 0.06 -0.04 -0.04 1.64 1.62 2f2dA4 LEU 152 HG -0.00 0.02 0.00 -0.04 1.64 1.62 2f2dA4 LEU 152 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.88 2f2dA4 LEU 152 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 2f2dA4 GLU 153 H -0.00 0.16 0.09 -0.55 8.60 8.30 2f2dA4 GLU 153 HA 0.00 0.20 0.37 -0.75 4.29 4.10 2f2dA4 GLU 153 HB2 0.00 0.08 0.01 -0.04 2.09 2.14 2f2dA4 GLU 153 HB3 0.00 -0.02 0.09 -0.04 1.99 2.01 2f2dA4 GLU 153 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 2f2dA4 GLU 153 HG3 0.00 0.04 0.01 -0.04 2.34 2.35