============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 30 1.000 -31.960 24.967 -19.377 -99.200 -91.000 PHE 36 1.000 -37.676 16.432 -3.339 -99.200 -91.000 HIS 60 0.900 -33.040 22.315 -11.482 -99.200 -91.000 TRP 61 1.040 -31.650 30.032 -15.292 -99.200 -91.000 TRP6 61 1.020 -31.309 29.502 -17.600 -99.200 -91.000 PHE 67 1.000 -18.894 37.606 -5.082 -99.200 -91.000 PHE 69 1.000 -26.965 32.057 -7.000 -99.200 -91.000 PHE 74 1.000 -25.808 29.140 -1.314 -99.200 -91.000 PHE 83 1.000 -33.064 20.507 -1.188 -99.200 -91.000 TRP 96 1.040 -30.844 19.545 -6.246 -99.200 -91.000 TRP6 96 1.020 -29.077 18.177 -7.111 -99.200 -91.000 HIS 97 0.900 -23.704 23.316 -4.146 -99.200 -91.000 PHE 105 1.000 -22.039 27.045 -6.197 -99.200 -91.000 TYR 106 0.840 -27.206 21.799 -10.807 -99.200 -91.000 HIS 114 0.900 -35.966 32.659 -15.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fwqA1 GLU 9 H -0.04 0.14 0.05 -0.55 8.60 8.21 1fwqA1 GLU 9 HA -0.06 0.01 0.10 -0.75 4.29 3.59 1fwqA1 GLU 9 HB2 -0.02 -0.00 0.07 -0.04 2.09 2.11 1fwqA1 GLU 9 HB3 -0.02 0.01 0.04 -0.04 1.99 1.99 1fwqA1 GLU 9 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 1fwqA1 GLU 9 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1fwqA1 LEU 10 H -0.12 0.08 0.08 -0.55 8.37 7.86 1fwqA1 LEU 10 HA 0.00 0.20 0.70 -0.75 4.35 4.50 1fwqA1 LEU 10 HB2 -0.02 0.04 0.00 -0.04 1.64 1.62 1fwqA1 LEU 10 HB3 -0.10 -0.05 0.01 -0.04 1.64 1.46 1fwqA1 LEU 10 HG 0.33 -0.11 -0.07 -0.04 1.64 1.74 1fwqA1 LEU 10 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 1fwqA1 LEU 10 HD23 -0.14 0.01 -0.10 -0.04 0.89 0.61 1fwqA1 VAL 11 H -0.21 -0.01 -0.01 -0.55 8.24 7.45 1fwqA1 VAL 11 HA 0.10 0.09 0.73 -0.75 4.13 4.29 1fwqA1 VAL 11 HB -0.28 0.07 0.12 -0.04 2.12 1.99 1fwqA1 VAL 11 HG13 0.17 0.09 -0.08 -0.04 0.97 1.12 1fwqA1 VAL 11 HG23 -1.32 -0.06 -0.08 -0.04 0.95 -0.56 1fwqA1 SER 12 H -0.03 0.14 0.15 -0.55 8.46 8.18 1fwqA1 SER 12 HA -0.02 0.05 0.26 -0.75 4.49 4.02 1fwqA1 SER 12 HB2 -0.03 0.06 0.16 -0.04 3.95 4.09 1fwqA1 SER 12 HB3 -0.02 -0.10 0.08 -0.04 3.93 3.85 1fwqA1 ALA 13 H -0.01 0.07 0.13 -0.55 8.40 8.04 1fwqA1 ALA 13 HA 0.00 0.05 0.36 -0.75 4.34 3.99 1fwqA1 ALA 13 HB3 0.00 -0.01 0.10 -0.04 1.41 1.45 1fwqA1 GLU 14 H 0.00 -0.04 -0.22 -0.55 8.60 7.79 1fwqA1 GLU 14 HA 0.03 0.09 0.43 -0.75 4.29 4.08 1fwqA1 GLU 14 HB2 0.00 -0.01 -0.03 -0.04 2.09 2.01 1fwqA1 GLU 14 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 1fwqA1 GLU 14 HG2 0.02 0.04 -0.01 -0.04 2.34 2.34 1fwqA1 GLU 14 HG3 0.00 -0.04 -0.00 -0.04 2.34 2.26 1fwqA1 GLY 15 H 0.07 0.12 0.06 -0.55 8.43 8.14 1fwqA1 GLY 15 HA2 0.18 0.21 0.61 -0.51 4.01 4.51 1fwqA1 GLY 15 HA3 0.20 -0.02 0.45 -0.51 4.01 4.12 1fwqA1 ARG 16 H 0.05 0.48 -0.48 -0.55 8.46 7.96 1fwqA1 ARG 16 HA -0.01 0.42 0.94 -0.75 4.34 4.93 1fwqA1 ARG 16 HB2 -0.03 -0.12 -0.23 -0.04 1.90 1.49 1fwqA1 ARG 16 HB3 -0.12 0.05 -0.21 -0.04 1.80 1.48 1fwqA1 ARG 16 HG2 -0.10 -0.09 -0.17 -0.04 1.67 1.26 1fwqA1 ARG 16 HG3 -0.00 0.01 -0.22 -0.04 1.67 1.42 1fwqA1 ARG 16 HD2 -0.08 0.04 -0.02 -0.04 3.22 3.12 1fwqA1 ARG 16 HD3 -0.04 0.04 -0.10 -0.04 3.22 3.08 1fwqA1 ASN 17 H -0.79 0.50 0.14 -0.55 8.53 7.84 1fwqA1 ASN 17 HA -1.29 -0.02 0.35 -0.75 4.76 3.04 1fwqA1 ASN 17 HB2 -1.00 0.19 0.02 -0.04 2.88 2.05 1fwqA1 ASN 17 HB3 -3.64 -0.03 0.05 -0.04 2.79 -0.87 1fwqA1 ASN 17 HD21 -0.60 -0.03 -0.04 -0.04 7.03 6.32 1fwqA1 ASN 17 HD22 -0.36 0.01 0.03 -0.04 7.74 7.38 1fwqA1 ARG 18 H -0.18 0.30 0.37 -0.55 8.46 8.40 1fwqA1 ARG 18 HA -0.13 0.09 0.44 -0.75 4.34 3.99 1fwqA1 ARG 18 HB2 -0.06 -0.11 0.18 -0.04 1.90 1.87 1fwqA1 ARG 18 HB3 -0.05 0.13 0.18 -0.04 1.80 2.02 1fwqA1 ARG 18 HG2 -0.03 -0.01 -0.16 -0.04 1.67 1.43 1fwqA1 ARG 18 HG3 -0.05 0.02 0.12 -0.04 1.67 1.72 1fwqA1 ARG 18 HD2 -0.03 -0.03 0.04 -0.04 3.22 3.15 1fwqA1 ARG 18 HD3 -0.03 0.00 0.01 -0.04 3.22 3.16 1fwqA1 LYS 19 H -0.14 -0.01 -0.16 -0.55 8.42 7.55 1fwqA1 LYS 19 HA -0.03 0.24 0.79 -0.75 4.32 4.57 1fwqA1 LYS 19 HB2 0.04 -0.02 -0.06 -0.04 1.87 1.78 1fwqA1 LYS 19 HB3 0.10 -0.07 -0.16 -0.04 1.79 1.63 1fwqA1 LYS 19 HG2 0.03 -0.17 -0.08 -0.04 1.46 1.20 1fwqA1 LYS 19 HG3 0.00 0.05 -0.24 -0.04 1.46 1.24 1fwqA1 LYS 19 HD2 0.03 0.04 -0.06 -0.04 1.69 1.65 1fwqA1 LYS 19 HD3 0.08 -0.01 -0.11 -0.04 1.68 1.59 1fwqA1 LYS 19 HE2 0.08 0.17 -0.05 -0.04 2.99 3.15 1fwqA1 LYS 19 HE3 0.05 -0.17 -0.08 -0.04 2.99 2.75 1fwqA1 ALA 20 H 0.02 0.40 0.11 -0.55 8.40 8.38 1fwqA1 ALA 20 HA -0.04 0.08 0.40 -0.75 4.34 4.03 1fwqA1 ALA 20 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 1fwqA1 VAL 21 H 0.04 0.27 0.02 -0.55 8.24 8.03 1fwqA1 VAL 21 HA 0.17 0.47 0.67 -0.75 4.13 4.69 1fwqA1 VAL 21 HB 0.18 -0.31 0.20 -0.04 2.12 2.14 1fwqA1 VAL 21 HG13 0.20 0.03 -0.07 -0.04 0.97 1.09 1fwqA1 VAL 21 HG23 0.40 0.01 -0.06 -0.04 0.95 1.26 1fwqA1 LEU 22 H -0.09 0.45 0.09 -0.55 8.37 8.27 1fwqA1 LEU 22 HA 0.01 0.03 1.11 -0.75 4.35 4.74 1fwqA1 LEU 22 HB2 -0.03 -0.12 -0.04 -0.04 1.64 1.41 1fwqA1 LEU 22 HB3 -0.01 0.18 -0.18 -0.04 1.64 1.59 1fwqA1 LEU 22 HG 0.01 0.09 -0.32 -0.04 1.64 1.37 1fwqA1 LEU 22 HD13 0.00 0.00 -0.14 -0.04 0.93 0.76 1fwqA1 LEU 22 HD23 0.01 0.02 -0.42 -0.04 0.89 0.46 1fwqA1 CYS 23 H -0.00 0.29 0.03 -0.55 8.50 8.27 1fwqA1 CYS 23 HA -0.02 0.08 0.44 -0.75 4.58 4.33 1fwqA1 CYS 23 HB2 -0.02 0.08 0.07 -0.04 2.97 3.05 1fwqA1 CYS 23 HB3 -0.02 -0.20 0.16 -0.04 2.97 2.86 1fwqA1 GLN 24 H -0.04 0.16 0.44 -0.55 8.47 8.48 1fwqA1 GLN 24 HA -0.03 0.07 0.38 -0.75 4.36 4.03 1fwqA1 GLN 24 HB2 -0.03 0.06 0.06 -0.04 2.15 2.20 1fwqA1 GLN 24 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 1fwqA1 GLN 24 HG2 -0.04 0.08 -0.21 -0.04 2.40 2.18 1fwqA1 GLN 24 HG3 -0.03 -0.22 0.10 -0.04 2.39 2.20 1fwqA1 GLN 24 HE21 -0.03 0.09 -0.13 -0.04 6.97 6.87 1fwqA1 GLN 24 HE22 -0.02 0.00 -0.08 -0.04 7.69 7.55 1fwqA1 ARG 25 H -0.03 -0.10 -0.64 -0.55 8.46 7.14 1fwqA1 ARG 25 HA -0.02 0.18 0.53 -0.75 4.34 4.28 1fwqA1 ARG 25 HB2 -0.03 -0.15 0.07 -0.04 1.90 1.75 1fwqA1 ARG 25 HB3 -0.03 0.08 -0.05 -0.04 1.80 1.76 1fwqA1 ARG 25 HG2 -0.03 0.04 -0.04 -0.04 1.67 1.60 1fwqA1 ARG 25 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.58 1fwqA1 ARG 25 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.17 1fwqA1 ARG 25 HD3 -0.02 0.04 0.04 -0.04 3.22 3.24 1fwqA1 CYS 26 H -0.02 0.10 -0.14 -0.55 8.50 7.89 1fwqA1 CYS 26 HA -0.01 0.28 0.73 -0.75 4.58 4.82 1fwqA1 CYS 26 HB2 -0.01 0.07 0.08 -0.04 2.97 3.07 1fwqA1 CYS 26 HB3 -0.02 0.05 -0.23 -0.04 2.97 2.73 1fwqA1 GLY 27 H -0.02 0.18 -0.17 -0.55 8.43 7.87 1fwqA1 GLY 27 HA2 -0.01 -0.02 0.13 -0.51 4.01 3.60 1fwqA1 GLY 27 HA3 -0.01 0.02 0.26 -0.51 4.01 3.77 1fwqA1 SER 28 H -0.01 -0.01 -0.48 -0.55 8.46 7.41 1fwqA1 SER 28 HA -0.01 0.24 0.66 -0.75 4.49 4.63 1fwqA1 SER 28 HB2 -0.01 0.15 0.00 -0.04 3.95 4.05 1fwqA1 SER 28 HB3 -0.02 -0.18 -0.01 -0.04 3.93 3.68 1fwqA1 ARG 29 H -0.00 0.17 0.09 -0.55 8.46 8.17 1fwqA1 ARG 29 HA 0.01 0.16 0.68 -0.75 4.34 4.44 1fwqA1 ARG 29 HB2 -0.00 -0.03 0.15 -0.04 1.90 1.97 1fwqA1 ARG 29 HB3 -0.00 0.06 0.03 -0.04 1.80 1.85 1fwqA1 ARG 29 HG2 -0.00 0.07 -0.10 -0.04 1.67 1.59 1fwqA1 ARG 29 HG3 -0.00 0.01 -0.10 -0.04 1.67 1.53 1fwqA1 ARG 29 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1fwqA1 ARG 29 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.12 1fwqA1 VAL 30 H 0.03 0.30 0.28 -0.55 8.24 8.31 1fwqA1 VAL 30 HA 0.10 -0.09 0.44 -0.75 4.13 3.83 1fwqA1 VAL 30 HB 0.13 0.03 -0.00 -0.04 2.12 2.23 1fwqA1 VAL 30 HG13 0.23 0.00 -0.13 -0.04 0.97 1.03 1fwqA1 VAL 30 HG23 0.02 -0.06 -0.16 -0.04 0.95 0.70 1fwqA1 LEU 31 H 0.11 0.23 0.19 -0.55 8.37 8.35 1fwqA1 LEU 31 HA -0.03 0.30 0.84 -0.75 4.35 4.70 1fwqA1 LEU 31 HB2 0.08 -0.10 0.04 -0.04 1.64 1.62 1fwqA1 LEU 31 HB3 -0.11 0.08 -0.00 -0.04 1.64 1.58 1fwqA1 LEU 31 HG 0.16 -0.04 -0.37 -0.04 1.64 1.34 1fwqA1 LEU 31 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.92 1fwqA1 LEU 31 HD23 -0.45 0.03 -0.02 -0.04 0.89 0.41 1fwqA1 GLN 32 H -0.11 0.15 0.09 -0.55 8.47 8.06 1fwqA1 GLN 32 HA -0.06 0.16 0.64 -0.75 4.36 4.35 1fwqA1 GLN 32 HB2 -0.10 -0.02 0.03 -0.04 2.15 2.02 1fwqA1 GLN 32 HB3 -0.08 0.08 -0.11 -0.04 2.02 1.87 1fwqA1 GLN 32 HG2 -0.05 0.02 -0.02 -0.04 2.40 2.31 1fwqA1 GLN 32 HG3 -0.06 0.00 -0.14 -0.04 2.39 2.15 1fwqA1 GLN 32 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 1fwqA1 GLN 32 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.57 1fwqA1 PRO 33 HA -0.19 0.34 0.12 -0.51 4.44 4.20 1fwqA1 PRO 33 HB2 -0.08 0.13 0.01 -0.04 2.28 2.30 1fwqA1 PRO 33 HB3 -0.07 -0.17 -0.49 -0.04 2.02 1.24 1fwqA1 PRO 33 HG2 -0.06 0.03 0.07 -0.04 2.03 2.04 1fwqA1 PRO 33 HG3 -0.04 0.02 0.03 -0.04 2.03 2.00 1fwqA1 PRO 33 HD2 -0.06 0.10 0.08 -0.04 3.68 3.76 1fwqA1 PRO 33 HD3 -0.05 0.11 0.15 -0.04 3.65 3.82 1fwqA1 GLY 34 H -0.26 0.17 0.26 -0.55 8.43 8.06 1fwqA1 GLY 34 HA2 -0.15 -0.03 0.19 -0.51 4.01 3.51 1fwqA1 GLY 34 HA3 -0.11 0.21 0.80 -0.51 4.01 4.40 1fwqA1 THR 35 H -0.19 0.31 -0.02 -0.55 8.28 7.83 1fwqA1 THR 35 HA -0.10 0.23 0.85 -0.75 4.39 4.61 1fwqA1 THR 35 HB -0.14 -0.01 0.22 -0.04 4.32 4.36 1fwqA1 THR 35 HG23 -0.09 0.02 -0.17 -0.04 1.22 0.94 1fwqA1 ALA 36 H -0.17 0.15 -0.25 -0.55 8.40 7.58 1fwqA1 ALA 36 HA -0.02 0.05 0.53 -0.75 4.34 4.15 1fwqA1 ALA 36 HB3 -0.13 -0.00 -0.12 -0.04 1.41 1.12 1fwqA1 LEU 37 H 0.11 0.34 0.01 -0.55 8.37 8.28 1fwqA1 LEU 37 HA 0.17 0.34 0.79 -0.75 4.35 4.90 1fwqA1 LEU 37 HB2 0.09 -0.11 0.20 -0.04 1.64 1.78 1fwqA1 LEU 37 HB3 0.14 0.15 0.20 -0.04 1.64 2.08 1fwqA1 LEU 37 HG 0.16 0.16 0.32 -0.04 1.64 2.23 1fwqA1 LEU 37 HD13 0.07 -0.03 0.07 -0.04 0.93 1.00 1fwqA1 LEU 37 HD23 0.17 -0.08 0.15 -0.04 0.89 1.08 1fwqA1 PHE 38 H 0.42 0.33 0.28 -0.55 8.34 8.82 1fwqA1 PHE 38 HA 0.42 0.08 0.70 -0.75 4.62 5.07 1fwqA1 PHE 38 HB2 0.46 -0.01 -0.10 -0.04 3.15 3.46 1fwqA1 PHE 38 HB3 0.16 0.02 0.06 -0.04 3.06 3.26 1fwqA1 PHE 38 HD2 -0.56 0.08 -0.08 -0.04 7.28 6.68 1fwqA1 PHE 38 HE2 -0.48 0.01 -0.06 -0.04 7.38 6.81 1fwqA1 PHE 38 HZ -0.24 0.00 -0.02 -0.04 7.32 7.02 1fwqA1 SER 39 H -0.97 0.05 0.20 -0.55 8.46 7.19 1fwqA1 SER 39 HA -0.13 0.12 0.75 -0.75 4.49 4.48 1fwqA1 SER 39 HB2 0.28 0.07 0.05 -0.04 3.95 4.31 1fwqA1 SER 39 HB3 0.23 0.13 -0.05 -0.04 3.93 4.21 1fwqA1 ARG 40 H -0.34 0.19 0.03 -0.55 8.46 7.79 1fwqA1 ARG 40 HA -0.36 0.10 0.51 -0.75 4.34 3.83 1fwqA1 ARG 40 HB2 -0.11 0.00 0.09 -0.04 1.90 1.85 1fwqA1 ARG 40 HB3 -0.20 -0.06 0.06 -0.04 1.80 1.56 1fwqA1 ARG 40 HG2 -0.10 -0.04 0.05 -0.04 1.67 1.53 1fwqA1 ARG 40 HG3 -0.07 0.03 0.06 -0.04 1.67 1.65 1fwqA1 ARG 40 HD2 0.03 -0.01 0.03 -0.04 3.22 3.22 1fwqA1 ARG 40 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 1fwqA1 ARG 41 H -0.12 0.28 -0.63 -0.55 8.46 7.44 1fwqA1 ARG 41 HA -0.15 0.06 0.67 -0.75 4.34 4.17 1fwqA1 ARG 41 HB2 -0.17 -0.06 -0.07 -0.04 1.90 1.56 1fwqA1 ARG 41 HB3 -0.51 -0.01 -0.08 -0.04 1.80 1.15 1fwqA1 ARG 41 HG2 -0.48 0.05 -0.26 -0.04 1.67 0.93 1fwqA1 ARG 41 HG3 -0.20 -0.02 0.00 -0.04 1.67 1.41 1fwqA1 ARG 41 HD2 -0.07 -0.01 -0.06 -0.04 3.22 3.04 1fwqA1 ARG 41 HD3 -0.16 -0.02 -0.08 -0.04 3.22 2.91 1fwqA1 GLN 42 H -0.16 0.09 0.13 -0.55 8.47 7.99 1fwqA1 GLN 42 HA -0.11 0.30 0.66 -0.75 4.36 4.45 1fwqA1 GLN 42 HB2 -0.11 -0.08 0.20 -0.04 2.15 2.13 1fwqA1 GLN 42 HB3 -0.11 -0.03 0.12 -0.04 2.02 1.96 1fwqA1 GLN 42 HG2 -0.06 0.22 -0.03 -0.04 2.40 2.50 1fwqA1 GLN 42 HG3 -0.07 -0.07 0.02 -0.04 2.39 2.22 1fwqA1 GLN 42 HE21 -0.04 -0.01 0.00 -0.04 6.97 6.88 1fwqA1 GLN 42 HE22 -0.03 -0.03 0.00 -0.04 7.69 7.60 1fwqA1 LEU 43 H -0.10 0.24 0.01 -0.55 8.37 7.98 1fwqA1 LEU 43 HA -0.86 0.13 0.72 -0.75 4.35 3.58 1fwqA1 LEU 43 HB2 -0.48 -0.06 -0.12 -0.04 1.64 0.93 1fwqA1 LEU 43 HB3 -1.39 -0.06 -0.02 -0.04 1.64 0.13 1fwqA1 LEU 43 HG -1.15 0.35 -0.28 -0.04 1.64 0.51 1fwqA1 LEU 43 HD13 -1.61 -0.02 -0.16 -0.04 0.93 -0.90 1fwqA1 LEU 43 HD23 -2.72 -0.00 -0.21 -0.04 0.89 -2.09 1fwqA1 PHE 44 H -0.12 0.16 0.11 -0.55 8.34 7.93 1fwqA1 PHE 44 HA 0.01 0.26 0.88 -0.75 4.62 5.02 1fwqA1 PHE 44 HB2 0.05 0.06 -0.15 -0.04 3.15 3.07 1fwqA1 PHE 44 HB3 0.24 -0.03 0.05 -0.04 3.06 3.28 1fwqA1 PHE 44 HD2 0.21 0.01 -0.21 -0.04 7.28 7.26 1fwqA1 PHE 44 HE2 0.08 0.04 -0.11 -0.04 7.38 7.35 1fwqA1 PHE 44 HZ 0.03 0.00 0.06 -0.04 7.32 7.37 1fwqA1 LEU 45 H -0.63 0.33 0.13 -0.55 8.37 7.65 1fwqA1 LEU 45 HA -0.68 0.24 0.99 -0.75 4.35 4.15 1fwqA1 LEU 45 HB2 -0.21 -0.03 0.18 -0.04 1.64 1.53 1fwqA1 LEU 45 HB3 -0.29 0.05 0.11 -0.04 1.64 1.47 1fwqA1 LEU 45 HG -0.10 0.02 0.01 -0.04 1.64 1.53 1fwqA1 LEU 45 HD13 0.28 -0.03 -0.48 -0.04 0.93 0.67 1fwqA1 LEU 45 HD23 0.06 -0.08 -0.08 -0.04 0.89 0.75 1fwqA1 PRO 46 HA -0.32 -0.03 0.58 -0.51 4.44 4.16 1fwqA1 PRO 46 HB2 0.04 0.15 0.03 -0.04 2.28 2.45 1fwqA1 PRO 46 HB3 0.43 -0.02 0.11 -0.04 2.02 2.50 1fwqA1 PRO 46 HG2 -0.29 0.05 0.15 -0.04 2.03 1.90 1fwqA1 PRO 46 HG3 0.58 0.03 0.08 -0.04 2.03 2.68 1fwqA1 PRO 46 HD2 -2.10 0.10 0.26 -0.04 3.68 1.90 1fwqA1 PRO 46 HD3 -0.67 0.18 -0.12 -0.04 3.65 3.00 1fwqA1 SER 47 H -0.15 0.13 0.19 -0.55 8.46 8.09 1fwqA1 SER 47 HA -0.13 0.10 0.46 -0.75 4.49 4.16 1fwqA1 SER 47 HB2 -0.05 0.05 0.16 -0.04 3.95 4.07 1fwqA1 SER 47 HB3 -0.04 -0.11 0.03 -0.04 3.93 3.77 1fwqA1 MET 48 H -0.10 0.40 0.22 -0.55 8.47 8.44 1fwqA1 MET 48 HA -0.02 0.05 0.44 -0.75 4.52 4.24 1fwqA1 MET 48 HB2 -0.05 0.03 0.02 -0.04 2.15 2.10 1fwqA1 MET 48 HB3 -0.02 0.01 -0.01 -0.04 2.03 1.97 1fwqA1 MET 48 HG2 0.03 -0.00 0.07 -0.04 2.63 2.69 1fwqA1 MET 48 HG3 0.04 -0.13 -0.03 -0.04 2.56 2.40 1fwqA1 MET 48 HE3 0.04 -0.01 -0.00 -0.04 2.10 2.08 1fwqA1 ARG 49 H -0.04 0.05 -0.29 -0.55 8.46 7.63 1fwqA1 ARG 49 HA -0.01 0.02 0.27 -0.75 4.34 3.86 1fwqA1 ARG 49 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.84 1fwqA1 ARG 49 HB3 -0.01 0.03 -0.10 -0.04 1.80 1.68 1fwqA1 ARG 49 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.60 1fwqA1 ARG 49 HG3 -0.01 -0.03 -0.06 -0.04 1.67 1.53 1fwqA1 ARG 49 HD2 -0.00 0.17 -0.64 -0.04 3.22 2.71 1fwqA1 ARG 49 HD3 -0.00 -0.06 -0.24 -0.04 3.22 2.88 1fwqA1 LYS 50 H -0.01 0.12 -0.46 -0.55 8.42 7.52 1fwqA1 LYS 50 HA 0.01 -0.04 0.31 -0.75 4.32 3.85 1fwqA1 LYS 50 HB2 0.02 0.03 -0.02 -0.04 1.87 1.85 1fwqA1 LYS 50 HB3 0.01 0.06 -0.07 -0.04 1.79 1.75 1fwqA1 LYS 50 HG2 0.02 0.24 -0.12 -0.04 1.46 1.56 1fwqA1 LYS 50 HG3 0.03 -0.06 0.01 -0.04 1.46 1.40 1fwqA1 LYS 50 HD2 0.02 -0.08 0.07 -0.04 1.69 1.65 1fwqA1 LYS 50 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 1fwqA1 LYS 50 HE2 0.04 0.00 0.00 -0.04 2.99 2.99 1fwqA1 LYS 50 HE3 0.03 0.08 0.01 -0.04 2.99 3.07 1fwqA1 LYS 51 H 0.01 0.05 0.31 -0.55 8.42 8.23 1fwqA1 LYS 51 HA 0.01 -0.07 0.39 -0.75 4.32 3.90 1fwqA1 LYS 51 HB2 0.00 0.10 -0.57 -0.04 1.87 1.36 1fwqA1 LYS 51 HB3 0.00 -0.10 -0.07 -0.04 1.79 1.59 1fwqA1 LYS 51 HG2 0.00 -0.06 0.13 -0.04 1.46 1.50 1fwqA1 LYS 51 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 1fwqA1 LYS 51 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1fwqA1 LYS 51 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 1fwqA1 LYS 51 HE2 0.00 -0.01 0.06 -0.04 2.99 3.00 1fwqA1 LYS 51 HE3 0.00 0.00 0.02 -0.04 2.99 2.98 1fwqA1 PRO 52 HA 0.01 0.11 0.49 -0.51 4.44 4.54 1fwqA1 PRO 52 HB2 0.00 -0.01 0.11 -0.04 2.28 2.34 1fwqA1 PRO 52 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1fwqA1 PRO 52 HG2 0.00 -0.03 0.15 -0.04 2.03 2.11 1fwqA1 PRO 52 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 1fwqA1 PRO 52 HD2 0.00 0.16 0.17 -0.04 3.68 3.98 1fwqA1 PRO 52 HD3 0.01 0.12 0.20 -0.04 3.65 3.93 1fwqA1 ALA 53 H 0.00 0.13 0.06 -0.55 8.40 8.05 1fwqA1 ALA 53 HA 0.00 0.01 0.36 -0.75 4.34 3.97 1fwqA1 ALA 53 HB3 0.00 0.03 -0.06 -0.04 1.41 1.34 1fwqA1 LEU 54 H 0.00 0.30 -0.85 -0.55 8.37 7.28 1fwqA1 LEU 54 HA 0.00 -0.05 0.33 -0.75 4.35 3.89 1fwqA1 LEU 54 HB2 0.00 -0.09 -0.23 -0.04 1.64 1.28 1fwqA1 LEU 54 HB3 0.00 0.28 0.29 -0.04 1.64 2.18 1fwqA1 LEU 54 HG 0.00 -0.02 -0.02 -0.04 1.64 1.57 1fwqA1 LEU 54 HD13 0.00 0.01 -0.17 -0.04 0.93 0.73 1fwqA1 LEU 54 HD23 0.00 -0.03 0.02 -0.04 0.89 0.85 1fwqA1 SER 55 H 0.00 0.10 0.04 -0.55 8.46 8.06 1fwqA1 SER 55 HA 0.00 -0.04 0.38 -0.75 4.49 4.08 1fwqA1 SER 55 HB2 0.00 0.29 0.43 -0.04 3.95 4.63 1fwqA1 SER 55 HB3 0.00 -0.05 0.09 -0.04 3.93 3.93 1fwqA1 ASP 56 H 0.00 0.38 -0.98 -0.55 8.40 7.25 1fwqA1 ASP 56 HA 0.00 0.08 0.19 -0.75 4.63 4.15 1fwqA1 ASP 56 HB2 0.01 0.14 0.19 -0.04 2.71 3.01 1fwqA1 ASP 56 HB3 0.01 -0.10 0.12 -0.04 2.70 2.68 1fwqA1 GLY 57 H 0.00 0.12 0.05 -0.55 8.43 8.05 1fwqA1 GLY 57 HA2 0.00 0.25 0.80 -0.51 4.01 4.55 1fwqA1 GLY 57 HA3 0.00 0.02 0.28 -0.51 4.01 3.80 1fwqA1 SER 58 H 0.01 0.17 -0.21 -0.55 8.46 7.88 1fwqA1 SER 58 HA 0.01 -0.01 0.32 -0.75 4.49 4.06 1fwqA1 SER 58 HB2 0.00 -0.02 -0.24 -0.04 3.95 3.65 1fwqA1 SER 58 HB3 0.01 0.15 0.26 -0.04 3.93 4.30 1fwqA1 ASN 59 H 0.01 -0.01 -0.18 -0.55 8.53 7.81 1fwqA1 ASN 59 HA 0.02 0.07 0.53 -0.75 4.76 4.62 1fwqA1 ASN 59 HB2 0.01 0.20 -0.42 -0.04 2.88 2.62 1fwqA1 ASN 59 HB3 0.01 -0.06 0.10 -0.04 2.79 2.80 1fwqA1 ASN 59 HD21 0.01 -0.04 0.06 -0.04 7.03 7.02 1fwqA1 ASN 59 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 1fwqA1 PRO 60 HA 0.03 0.14 0.47 -0.51 4.44 4.58 1fwqA1 PRO 60 HB2 0.04 0.03 0.03 -0.04 2.28 2.35 1fwqA1 PRO 60 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 1fwqA1 PRO 60 HG2 0.03 0.05 -0.02 -0.04 2.03 2.05 1fwqA1 PRO 60 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 1fwqA1 PRO 60 HD2 0.02 0.16 0.06 -0.04 3.68 3.88 1fwqA1 PRO 60 HD3 0.02 -0.01 0.02 -0.04 3.65 3.63 1fwqA1 ASP 61 H 0.05 0.04 -0.35 -0.55 8.40 7.60 1fwqA1 ASP 61 HA 0.18 0.01 0.57 -0.75 4.63 4.64 1fwqA1 ASP 61 HB2 0.08 0.07 0.08 -0.04 2.71 2.89 1fwqA1 ASP 61 HB3 0.13 -0.03 -0.02 -0.04 2.70 2.75 1fwqA1 GLY 62 H 0.62 0.06 0.07 -0.55 8.43 8.64 1fwqA1 GLY 62 HA2 -0.11 -0.01 0.47 -0.51 4.01 3.85 1fwqA1 GLY 62 HA3 -0.60 -0.10 0.07 -0.51 4.01 2.87 1fwqA1 ASP 63 H -0.51 0.18 0.10 -0.55 8.40 7.63 1fwqA1 ASP 63 HA -0.00 0.22 0.89 -0.75 4.63 4.98 1fwqA1 ASP 63 HB2 -0.13 -0.03 0.16 -0.04 2.71 2.67 1fwqA1 ASP 63 HB3 -0.06 -0.02 -0.05 -0.04 2.70 2.53 1fwqA1 LEU 64 H 0.08 0.21 0.01 -0.55 8.37 8.12 1fwqA1 LEU 64 HA 0.14 0.26 0.76 -0.75 4.35 4.75 1fwqA1 LEU 64 HB2 0.06 -0.04 0.18 -0.04 1.64 1.81 1fwqA1 LEU 64 HB3 0.04 0.05 0.11 -0.04 1.64 1.80 1fwqA1 LEU 64 HG 0.07 -0.00 -0.03 -0.04 1.64 1.64 1fwqA1 LEU 64 HD13 0.23 -0.00 -0.13 -0.04 0.93 0.99 1fwqA1 LEU 64 HD23 0.28 -0.05 -0.19 -0.04 0.89 0.89 1fwqA1 LEU 65 H -0.01 0.34 0.14 -0.55 8.37 8.29 1fwqA1 LEU 65 HA -0.06 0.10 0.54 -0.75 4.35 4.17 1fwqA1 LEU 65 HB2 -0.02 0.04 0.00 -0.04 1.64 1.63 1fwqA1 LEU 65 HB3 -0.23 -0.23 0.18 -0.04 1.64 1.32 1fwqA1 LEU 65 HG -0.06 -0.02 -0.29 -0.04 1.64 1.23 1fwqA1 LEU 65 HD13 -0.04 0.02 -0.04 -0.04 0.93 0.83 1fwqA1 LEU 65 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.69 1fwqA1 GLN 66 H -0.20 -0.10 0.18 -0.55 8.47 7.81 1fwqA1 GLN 66 HA -0.05 0.29 0.22 -0.75 4.36 4.07 1fwqA1 GLN 66 HB2 -0.10 -0.07 -0.10 -0.04 2.15 1.84 1fwqA1 GLN 66 HB3 -0.09 0.07 -0.21 -0.04 2.02 1.75 1fwqA1 GLN 66 HG2 -0.06 0.19 -0.39 -0.04 2.40 2.10 1fwqA1 GLN 66 HG3 -0.07 -0.18 -0.53 -0.04 2.39 1.57 1fwqA1 GLN 66 HE21 -0.05 0.02 -0.05 -0.04 6.97 6.84 1fwqA1 GLN 66 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.57 1fwqA1 GLU 67 H -0.28 -0.09 0.20 -0.55 8.60 7.88 1fwqA1 GLU 67 HA -0.50 0.13 0.61 -0.75 4.29 3.78 1fwqA1 GLU 67 HB2 -0.25 -0.13 0.15 -0.04 2.09 1.82 1fwqA1 GLU 67 HB3 -0.05 0.01 0.06 -0.04 1.99 1.96 1fwqA1 GLU 67 HG2 0.07 0.06 0.01 -0.04 2.34 2.44 1fwqA1 GLU 67 HG3 -0.12 -0.08 0.08 -0.04 2.34 2.18 1fwqA1 HIS 68 H -0.64 0.11 0.19 -0.55 8.41 7.53 1fwqA1 HIS 68 HA -0.11 -0.04 0.50 -0.75 4.63 4.23 1fwqA1 HIS 68 HB2 0.12 0.07 -0.02 -0.04 3.26 3.40 1fwqA1 HIS 68 HB3 0.31 -0.16 -0.22 -0.04 3.20 3.08 1fwqA1 HIS 68 HD2 -0.29 0.42 -0.42 -0.04 6.97 6.63 1fwqA1 HIS 68 HE1 -0.12 -0.00 -0.16 -0.04 7.75 7.43 1fwqA1 TRP 69 H 0.19 0.55 0.06 -0.55 7.97 8.22 1fwqA1 TRP 69 HA 0.24 0.26 0.66 -0.75 4.62 5.02 1fwqA1 TRP 69 HB2 0.23 -0.02 0.22 -0.04 3.23 3.62 1fwqA1 TRP 69 HB3 0.15 -0.00 -0.01 -0.04 3.23 3.33 1fwqA1 TRP 69 HD1 0.31 0.04 -0.03 -0.04 7.22 7.50 1fwqA1 TRP 69 HE1 -0.56 0.05 -0.11 -0.04 10.20 9.55 1fwqA1 TRP 69 HE3 0.28 0.47 -0.42 -0.04 7.59 7.88 1fwqA1 TRP 69 HZ2 -0.31 0.02 -0.15 -0.04 7.44 6.96 1fwqA1 TRP 69 HZ3 0.10 -0.01 -0.42 -0.04 7.13 6.77 1fwqA1 TRP 69 HH2 -0.33 0.01 -0.39 -0.04 7.19 6.44 1fwqA1 LEU 70 H 0.33 0.32 0.00 -0.55 8.37 8.48 1fwqA1 LEU 70 HA -0.11 0.32 0.69 -0.75 4.35 4.50 1fwqA1 LEU 70 HB2 0.02 -0.06 -0.08 -0.04 1.64 1.47 1fwqA1 LEU 70 HB3 0.07 -0.03 -0.02 -0.04 1.64 1.62 1fwqA1 LEU 70 HG -0.15 0.01 -0.27 -0.04 1.64 1.19 1fwqA1 LEU 70 HD13 -1.26 -0.04 -0.18 -0.04 0.93 -0.58 1fwqA1 LEU 70 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.74 1fwqA1 VAL 71 H 0.12 0.42 0.25 -0.55 8.24 8.49 1fwqA1 VAL 71 HA 0.05 0.01 0.81 -0.75 4.13 4.24 1fwqA1 VAL 71 HB 0.03 -0.05 -0.02 -0.04 2.12 2.03 1fwqA1 VAL 71 HG13 -0.15 0.02 0.16 -0.04 0.97 0.96 1fwqA1 VAL 71 HG23 0.03 0.04 -0.07 -0.04 0.95 0.91 1fwqA1 GLU 72 H 0.04 0.16 0.16 -0.55 8.60 8.43 1fwqA1 GLU 72 HA 0.13 0.37 0.90 -0.75 4.29 4.93 1fwqA1 GLU 72 HB2 0.06 -0.01 0.08 -0.04 2.09 2.18 1fwqA1 GLU 72 HB3 0.06 0.02 0.19 -0.04 1.99 2.21 1fwqA1 GLU 72 HG2 0.03 0.08 -0.14 -0.04 2.34 2.26 1fwqA1 GLU 72 HG3 0.03 -0.07 0.03 -0.04 2.34 2.30 1fwqA1 ASP 73 H 0.10 0.08 -0.24 -0.55 8.40 7.79 1fwqA1 ASP 73 HA 0.18 0.13 0.61 -0.75 4.63 4.79 1fwqA1 ASP 73 HB2 0.05 -0.01 -0.27 -0.04 2.71 2.44 1fwqA1 ASP 73 HB3 0.01 -0.08 0.03 -0.04 2.70 2.62 1fwqA1 MET 74 H -0.83 0.26 0.08 -0.55 8.47 7.44 1fwqA1 MET 74 HA -0.22 0.07 0.41 -0.75 4.52 4.03 1fwqA1 MET 74 HB2 0.35 0.06 -0.04 -0.04 2.15 2.47 1fwqA1 MET 74 HB3 -0.76 0.04 0.04 -0.04 2.03 1.31 1fwqA1 MET 74 HG2 -0.53 0.04 0.09 -0.04 2.63 2.19 1fwqA1 MET 74 HG3 -0.08 -0.11 0.05 -0.04 2.56 2.38 1fwqA1 MET 74 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.05 1fwqA1 PHE 75 H 0.06 0.04 -0.24 -0.55 8.34 7.64 1fwqA1 PHE 75 HA 0.04 0.09 0.28 -0.75 4.62 4.28 1fwqA1 PHE 75 HB2 -0.01 -0.03 0.07 -0.04 3.15 3.14 1fwqA1 PHE 75 HB3 -0.04 -0.03 -0.03 -0.04 3.06 2.92 1fwqA1 PHE 75 HD2 0.00 -0.02 -0.02 -0.04 7.28 7.20 1fwqA1 PHE 75 HE2 0.00 -0.01 0.00 -0.04 7.38 7.33 1fwqA1 PHE 75 HZ 0.00 -0.02 0.01 -0.04 7.32 7.28 1fwqA1 ILE 76 H -0.18 0.17 -0.84 -0.55 8.25 6.85 1fwqA1 ILE 76 HA -0.33 0.00 0.43 -0.75 4.18 3.53 1fwqA1 ILE 76 HB -0.53 0.04 0.18 -0.04 1.89 1.54 1fwqA1 ILE 76 HG12 -0.13 -0.02 0.05 -0.04 1.49 1.36 1fwqA1 ILE 76 HG13 -0.13 -0.05 0.08 -0.04 1.21 1.07 1fwqA1 ILE 76 HG23 -0.27 0.03 0.01 -0.04 0.93 0.66 1fwqA1 ILE 76 HD13 -0.13 -0.03 0.11 -0.04 0.88 0.79 1fwqA1 PHE 77 H -0.46 0.20 -0.11 -0.55 8.34 7.42 1fwqA1 PHE 77 HA -0.07 0.23 0.41 -0.75 4.62 4.43 1fwqA1 PHE 77 HB2 -0.05 0.15 0.02 -0.04 3.15 3.23 1fwqA1 PHE 77 HB3 -0.06 -0.32 0.16 -0.04 3.06 2.79 1fwqA1 PHE 77 HD2 -0.00 0.14 0.00 -0.04 7.28 7.38 1fwqA1 PHE 77 HE2 0.06 -0.05 -0.08 -0.04 7.38 7.26 1fwqA1 PHE 77 HZ 0.15 -0.01 -0.17 -0.04 7.32 7.25 1fwqA1 GLU 78 H 0.15 -0.08 0.10 -0.55 8.60 8.23 1fwqA1 GLU 78 HA -0.03 0.29 0.89 -0.75 4.29 4.68 1fwqA1 GLU 78 HB2 0.02 0.18 0.25 -0.04 2.09 2.49 1fwqA1 GLU 78 HB3 -0.00 -0.09 0.19 -0.04 1.99 2.05 1fwqA1 GLU 78 HG2 -0.06 0.04 0.10 -0.04 2.34 2.37 1fwqA1 GLU 78 HG3 -0.05 0.14 -0.16 -0.04 2.34 2.23 1fwqA1 ASN 79 H 0.01 0.19 0.12 -0.55 8.53 8.31 1fwqA1 ASN 79 HA 0.01 0.27 0.68 -0.75 4.76 4.97 1fwqA1 ASN 79 HB2 -0.01 -0.06 0.17 -0.04 2.88 2.93 1fwqA1 ASN 79 HB3 -0.01 -0.03 0.17 -0.04 2.79 2.88 1fwqA1 ASN 79 HD21 -0.00 -0.04 0.05 -0.04 7.03 7.00 1fwqA1 ASN 79 HD22 0.00 0.06 0.02 -0.04 7.74 7.77 1fwqA1 VAL 80 H -0.01 0.38 -0.68 -0.55 8.24 7.38 1fwqA1 VAL 80 HA -0.19 -0.13 0.75 -0.75 4.13 3.81 1fwqA1 VAL 80 HB -0.18 -0.09 0.03 -0.04 2.12 1.84 1fwqA1 VAL 80 HG13 -0.55 0.08 -0.21 -0.04 0.97 0.25 1fwqA1 VAL 80 HG23 -0.69 -0.02 -0.03 -0.04 0.95 0.17 1fwqA1 GLY 81 H -0.29 -0.04 -0.14 -0.55 8.43 7.40 1fwqA1 GLY 81 HA2 -0.06 0.24 0.85 -0.51 4.01 4.53 1fwqA1 GLY 81 HA3 -0.10 0.15 0.31 -0.51 4.01 3.86 1fwqA1 PHE 82 H 0.09 0.26 0.10 -0.55 8.34 8.23 1fwqA1 PHE 82 HA 0.03 -0.01 0.90 -0.75 4.62 4.78 1fwqA1 PHE 82 HB2 0.02 -0.03 0.00 -0.04 3.15 3.10 1fwqA1 PHE 82 HB3 0.03 0.10 -0.12 -0.04 3.06 3.02 1fwqA1 PHE 82 HD2 0.07 0.07 -0.17 -0.04 7.28 7.21 1fwqA1 PHE 82 HE2 0.19 0.01 -0.14 -0.04 7.38 7.40 1fwqA1 PHE 82 HZ 0.06 -0.08 -0.07 -0.04 7.32 7.19 1fwqA1 THR 83 H 0.16 0.18 -0.31 -0.55 8.28 7.76 1fwqA1 THR 83 HA 0.10 0.06 0.55 -0.75 4.39 4.34 1fwqA1 THR 83 HB 0.24 -0.18 -0.20 -0.04 4.32 4.14 1fwqA1 THR 83 HG23 0.25 0.02 -0.07 -0.04 1.22 1.38 1fwqA1 LYS 84 H 0.07 0.13 0.15 -0.55 8.42 8.22 1fwqA1 LYS 84 HA 0.01 0.01 0.26 -0.75 4.32 3.84 1fwqA1 LYS 84 HB2 0.00 0.01 0.04 -0.04 1.87 1.89 1fwqA1 LYS 84 HB3 0.02 0.02 0.11 -0.04 1.79 1.90 1fwqA1 LYS 84 HG2 0.06 -0.12 -0.06 -0.04 1.46 1.31 1fwqA1 LYS 84 HG3 0.03 0.07 -0.14 -0.04 1.46 1.38 1fwqA1 LYS 84 HD2 0.03 0.02 -0.00 -0.04 1.69 1.70 1fwqA1 LYS 84 HD3 0.03 0.01 0.05 -0.04 1.68 1.73 1fwqA1 LYS 84 HE2 0.05 0.03 0.10 -0.04 2.99 3.13 1fwqA1 LYS 84 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 1fwqA1 ASP 85 H -0.05 0.07 0.09 -0.55 8.40 7.96 1fwqA1 ASP 85 HA -0.19 0.27 0.04 -0.75 4.63 4.00 1fwqA1 ASP 85 HB2 -0.13 -0.11 -0.23 -0.04 2.71 2.20 1fwqA1 ASP 85 HB3 -0.12 0.04 -0.01 -0.04 2.70 2.57 1fwqA1 VAL 86 H -0.11 0.45 0.31 -0.55 8.24 8.35 1fwqA1 VAL 86 HA 0.08 0.17 0.60 -0.75 4.13 4.23 1fwqA1 VAL 86 HB 0.48 -0.07 0.27 -0.04 2.12 2.77 1fwqA1 VAL 86 HG13 0.18 0.01 0.10 -0.04 0.97 1.22 1fwqA1 VAL 86 HG23 0.35 0.05 0.08 -0.04 0.95 1.39 1fwqA1 GLY 87 H -0.00 0.37 -0.75 -0.55 8.43 7.51 1fwqA1 GLY 87 HA2 0.02 0.05 0.32 -0.51 4.01 3.88 1fwqA1 GLY 87 HA3 0.04 0.24 0.87 -0.51 4.01 4.65 1fwqA1 ASN 88 H -0.03 0.10 -0.23 -0.55 8.53 7.83 1fwqA1 ASN 88 HA -0.07 0.15 0.55 -0.75 4.76 4.64 1fwqA1 ASN 88 HB2 -0.00 -0.00 -0.03 -0.04 2.88 2.81 1fwqA1 ASN 88 HB3 -0.02 -0.01 0.15 -0.04 2.79 2.87 1fwqA1 ASN 88 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.93 1fwqA1 ASN 88 HD22 -0.00 -0.01 -0.09 -0.04 7.74 7.60 1fwqA1 ILE 89 H -0.22 -0.00 -0.00 -0.55 8.25 7.48 1fwqA1 ILE 89 HA -0.46 0.07 0.74 -0.75 4.18 3.78 1fwqA1 ILE 89 HB -1.07 0.01 0.02 -0.04 1.89 0.80 1fwqA1 ILE 89 HG12 -0.16 0.13 -0.11 -0.04 1.49 1.30 1fwqA1 ILE 89 HG13 -0.03 -0.13 -0.53 -0.04 1.21 0.48 1fwqA1 ILE 89 HG23 -1.30 0.03 -0.27 -0.04 0.93 -0.65 1fwqA1 ILE 89 HD13 0.62 0.02 -0.04 -0.04 0.88 1.45 1fwqA1 LYS 90 H -0.43 0.39 0.13 -0.55 8.42 7.95 1fwqA1 LYS 90 HA -0.21 0.10 0.43 -0.75 4.32 3.88 1fwqA1 LYS 90 HB2 -0.28 0.33 0.26 -0.04 1.87 2.14 1fwqA1 LYS 90 HB3 -0.12 0.03 -0.00 -0.04 1.79 1.66 1fwqA1 LYS 90 HG2 -0.19 -0.18 -0.07 -0.04 1.46 0.98 1fwqA1 LYS 90 HG3 -0.24 0.03 -0.03 -0.04 1.46 1.18 1fwqA1 LYS 90 HD2 -0.08 0.11 -0.09 -0.04 1.69 1.59 1fwqA1 LYS 90 HD3 -0.10 -0.17 0.03 -0.04 1.68 1.39 1fwqA1 LYS 90 HE2 -0.21 0.01 -0.03 -0.04 2.99 2.72 1fwqA1 LYS 90 HE3 -0.23 0.04 -0.06 -0.04 2.99 2.70 1fwqA1 PHE 91 H -0.13 0.38 0.23 -0.55 8.34 8.27 1fwqA1 PHE 91 HA 0.03 0.03 0.55 -0.75 4.62 4.48 1fwqA1 PHE 91 HB2 0.04 0.04 0.15 -0.04 3.15 3.34 1fwqA1 PHE 91 HB3 0.05 -0.14 0.25 -0.04 3.06 3.18 1fwqA1 PHE 91 HD2 0.10 0.06 0.15 -0.04 7.28 7.55 1fwqA1 PHE 91 HE2 0.31 0.13 0.16 -0.04 7.38 7.93 1fwqA1 PHE 91 HZ 0.39 -0.04 0.04 -0.04 7.32 7.66 1fwqA1 LEU 92 H 0.27 0.36 0.24 -0.55 8.37 8.69 1fwqA1 LEU 92 HA -0.01 0.13 0.98 -0.75 4.35 4.70 1fwqA1 LEU 92 HB2 0.05 -0.20 0.18 -0.04 1.64 1.62 1fwqA1 LEU 92 HB3 -0.36 0.06 0.00 -0.04 1.64 1.30 1fwqA1 LEU 92 HG 0.32 0.14 -0.13 -0.04 1.64 1.93 1fwqA1 LEU 92 HD13 0.39 0.10 -0.62 -0.04 0.93 0.76 1fwqA1 LEU 92 HD23 0.13 0.02 -0.06 -0.04 0.89 0.94 1fwqA1 VAL 93 H -0.22 0.40 -0.48 -0.55 8.24 7.40 1fwqA1 VAL 93 HA -0.08 0.01 0.86 -0.75 4.13 4.16 1fwqA1 VAL 93 HB -0.04 -0.09 -0.14 -0.04 2.12 1.81 1fwqA1 VAL 93 HG13 -0.00 0.02 -0.63 -0.04 0.97 0.32 1fwqA1 VAL 93 HG23 -0.01 0.00 -0.33 -0.04 0.95 0.57 1fwqA1 CYS 94 H -0.11 0.14 0.09 -0.55 8.50 8.07 1fwqA1 CYS 94 HA -0.17 -0.08 0.53 -0.75 4.58 4.11 1fwqA1 CYS 94 HB2 -0.09 0.02 0.14 -0.04 2.97 3.01 1fwqA1 CYS 94 HB3 -0.06 0.05 0.06 -0.04 2.97 2.97 1fwqA1 ALA 95 H -0.10 0.26 0.19 -0.55 8.40 8.21 1fwqA1 ALA 95 HA -0.03 0.06 0.37 -0.75 4.34 3.99 1fwqA1 ALA 95 HB3 -0.01 0.05 -0.14 -0.04 1.41 1.26 1fwqA1 ASP 96 H -0.04 0.08 -0.33 -0.55 8.40 7.57 1fwqA1 ASP 96 HA -0.01 0.15 0.51 -0.75 4.63 4.53 1fwqA1 ASP 96 HB2 -0.02 -0.08 0.08 -0.04 2.71 2.65 1fwqA1 ASP 96 HB3 -0.02 0.03 -0.06 -0.04 2.70 2.61 1fwqA1 CYS 97 H -0.03 0.20 -0.62 -0.55 8.50 7.50 1fwqA1 CYS 97 HA -0.02 0.20 0.47 -0.75 4.58 4.48 1fwqA1 CYS 97 HB2 -0.02 0.01 0.06 -0.04 2.97 2.97 1fwqA1 CYS 97 HB3 -0.02 0.17 -0.15 -0.04 2.97 2.93 1fwqA1 GLU 98 H -0.02 0.20 -0.17 -0.55 8.60 8.07 1fwqA1 GLU 98 HA -0.03 -0.09 0.14 -0.75 4.29 3.56 1fwqA1 GLU 98 HB2 -0.00 0.03 0.10 -0.04 2.09 2.17 1fwqA1 GLU 98 HB3 -0.00 -0.01 -0.03 -0.04 1.99 1.91 1fwqA1 GLU 98 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 1fwqA1 GLU 98 HG3 -0.01 0.07 0.04 -0.04 2.34 2.40 1fwqA1 ILE 99 H -0.03 -0.16 0.15 -0.55 8.25 7.65 1fwqA1 ILE 99 HA -0.02 0.15 0.64 -0.75 4.18 4.20 1fwqA1 ILE 99 HB -0.03 -0.15 0.18 -0.04 1.89 1.85 1fwqA1 ILE 99 HG12 -0.02 0.08 -0.03 -0.04 1.49 1.48 1fwqA1 ILE 99 HG13 -0.02 0.10 -0.78 -0.04 1.21 0.46 1fwqA1 ILE 99 HG23 -0.03 0.05 -0.06 -0.04 0.93 0.84 1fwqA1 ILE 99 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.74 1fwqA1 GLY 100 H -0.04 0.09 0.23 -0.55 8.43 8.16 1fwqA1 GLY 100 HA2 -0.05 0.06 0.33 -0.51 4.01 3.84 1fwqA1 GLY 100 HA3 -0.05 -0.03 0.58 -0.51 4.01 4.01 1fwqA1 PRO 101 HA -0.04 0.08 0.48 -0.51 4.44 4.45 1fwqA1 PRO 101 HB2 -0.28 0.08 0.16 -0.04 2.28 2.19 1fwqA1 PRO 101 HB3 -0.41 0.03 0.19 -0.04 2.02 1.78 1fwqA1 PRO 101 HG2 -0.55 -0.18 -0.05 -0.04 2.03 1.21 1fwqA1 PRO 101 HG3 -0.93 0.24 0.05 -0.04 2.03 1.35 1fwqA1 PRO 101 HD2 -0.24 0.05 -0.13 -0.04 3.68 3.32 1fwqA1 PRO 101 HD3 -0.24 0.22 0.25 -0.04 3.65 3.84 1fwqA1 ILE 102 H -0.02 0.34 0.45 -0.55 8.25 8.47 1fwqA1 ILE 102 HA 0.01 0.18 0.70 -0.75 4.18 4.32 1fwqA1 ILE 102 HB -0.03 -0.08 0.08 -0.04 1.89 1.83 1fwqA1 ILE 102 HG12 -0.03 0.13 0.11 -0.04 1.49 1.65 1fwqA1 ILE 102 HG13 -0.05 -0.10 0.34 -0.04 1.21 1.37 1fwqA1 ILE 102 HG23 0.02 -0.02 0.12 -0.04 0.93 1.01 1fwqA1 ILE 102 HD13 -0.05 -0.04 0.14 -0.04 0.88 0.88 1fwqA1 GLY 103 H 0.08 0.16 0.20 -0.55 8.43 8.32 1fwqA1 GLY 103 HA2 0.30 -0.04 1.00 -0.51 4.01 4.76 1fwqA1 GLY 103 HA3 0.19 0.08 0.41 -0.51 4.01 4.18 1fwqA1 TRP 104 H 0.53 0.38 0.16 -0.55 7.97 8.49 1fwqA1 TRP 104 HA 0.31 0.16 0.88 -0.75 4.62 5.22 1fwqA1 TRP 104 HB2 0.00 -0.01 -0.17 -0.04 3.23 3.01 1fwqA1 TRP 104 HB3 -0.10 -0.02 0.02 -0.04 3.23 3.09 1fwqA1 TRP 104 HD1 0.38 0.18 -0.01 -0.04 7.22 7.74 1fwqA1 TRP 104 HE1 0.23 0.07 0.06 -0.04 10.20 10.51 1fwqA1 TRP 104 HE3 -0.56 0.04 -0.18 -0.04 7.59 6.85 1fwqA1 TRP 104 HZ2 -0.02 0.04 -0.00 -0.04 7.44 7.42 1fwqA1 TRP 104 HZ3 -0.16 0.02 -0.05 -0.04 7.13 6.90 1fwqA1 TRP 104 HH2 -0.07 0.01 -0.01 -0.04 7.19 7.08 1fwqA1 HIS 105 H -0.45 0.23 -0.05 -0.55 8.41 7.60 1fwqA1 HIS 105 HA -0.02 0.22 0.85 -0.75 4.63 4.92 1fwqA1 HIS 105 HB2 0.25 -0.14 -0.24 -0.04 3.26 3.09 1fwqA1 HIS 105 HB3 -0.03 0.14 0.24 -0.04 3.20 3.51 1fwqA1 HIS 105 HD2 0.64 -0.09 -0.10 -0.04 6.97 7.38 1fwqA1 HIS 105 HE1 -0.31 0.03 0.04 -0.04 7.75 7.47 1fwqA1 CYS 106 H -0.74 0.15 0.05 -0.55 8.50 7.41 1fwqA1 CYS 106 HA -0.61 0.02 0.58 -0.75 4.58 3.81 1fwqA1 CYS 106 HB2 -0.25 -0.03 0.22 -0.04 2.97 2.88 1fwqA1 CYS 106 HB3 -1.26 0.07 0.14 -0.04 2.97 1.87 1fwqA1 LEU 107 H -0.18 0.21 0.19 -0.55 8.37 8.05 1fwqA1 LEU 107 HA -0.13 0.22 0.55 -0.75 4.35 4.24 1fwqA1 LEU 107 HB2 -0.08 0.03 -0.01 -0.04 1.64 1.54 1fwqA1 LEU 107 HB3 -0.09 0.04 0.07 -0.04 1.64 1.61 1fwqA1 LEU 107 HG -0.16 -0.01 0.03 -0.04 1.64 1.46 1fwqA1 LEU 107 HD13 -0.09 0.00 -0.05 -0.04 0.93 0.75 1fwqA1 LEU 107 HD23 -0.19 0.01 -0.13 -0.04 0.89 0.54 1fwqA1 ASP 108 H -0.06 -0.01 -0.13 -0.55 8.40 7.66 1fwqA1 ASP 108 HA -0.01 0.10 0.40 -0.75 4.63 4.37 1fwqA1 ASP 108 HB2 0.03 -0.06 0.11 -0.04 2.71 2.75 1fwqA1 ASP 108 HB3 0.05 0.04 -0.08 -0.04 2.70 2.67 1fwqA1 ASP 109 H 0.01 0.12 -0.49 -0.55 8.40 7.49 1fwqA1 ASP 109 HA -0.01 0.21 0.90 -0.75 4.63 4.97 1fwqA1 ASP 109 HB2 0.06 -0.01 0.03 -0.04 2.71 2.76 1fwqA1 ASP 109 HB3 -0.06 -0.18 0.10 -0.04 2.70 2.53 1fwqA1 LYS 110 H -0.02 0.26 -0.01 -0.55 8.42 8.09 1fwqA1 LYS 110 HA 0.04 0.16 0.37 -0.75 4.32 4.14 1fwqA1 LYS 110 HB2 -0.03 -0.01 0.08 -0.04 1.87 1.87 1fwqA1 LYS 110 HB3 -0.02 0.01 0.06 -0.04 1.79 1.80 1fwqA1 LYS 110 HG2 -0.08 -0.00 0.04 -0.04 1.46 1.38 1fwqA1 LYS 110 HG3 -0.06 0.06 -0.02 -0.04 1.46 1.40 1fwqA1 LYS 110 HD2 -0.04 0.03 0.01 -0.04 1.69 1.64 1fwqA1 LYS 110 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1fwqA1 LYS 110 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 1fwqA1 LYS 110 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.91 1fwqA1 ASN 111 H -0.12 -0.06 -0.68 -0.55 8.53 7.12 1fwqA1 ASN 111 HA -0.36 0.21 0.80 -0.75 4.76 4.66 1fwqA1 ASN 111 HB2 -0.03 0.00 -0.08 -0.04 2.88 2.74 1fwqA1 ASN 111 HB3 -0.07 -0.03 -0.03 -0.04 2.79 2.61 1fwqA1 ASN 111 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 1fwqA1 ASN 111 HD22 0.04 0.02 0.10 -0.04 7.74 7.86 1fwqA1 SER 112 H -0.35 0.25 -0.27 -0.55 8.46 7.55 1fwqA1 SER 112 HA -0.32 0.18 0.68 -0.75 4.49 4.28 1fwqA1 SER 112 HB2 -0.05 0.02 0.20 -0.04 3.95 4.09 1fwqA1 SER 112 HB3 -0.03 0.01 0.03 -0.04 3.93 3.89 1fwqA1 PHE 113 H -0.29 0.54 0.10 -0.55 8.34 8.14 1fwqA1 PHE 113 HA -0.25 0.14 0.64 -0.75 4.62 4.39 1fwqA1 PHE 113 HB2 0.03 0.01 0.01 -0.04 3.15 3.16 1fwqA1 PHE 113 HB3 0.31 -0.02 -0.06 -0.04 3.06 3.24 1fwqA1 PHE 113 HD2 0.19 0.04 -0.26 -0.04 7.28 7.20 1fwqA1 PHE 113 HE2 0.20 0.08 -0.11 -0.04 7.38 7.50 1fwqA1 PHE 113 HZ 0.13 0.07 0.01 -0.04 7.32 7.49 1fwqA1 TYR 114 H 0.42 0.34 0.27 -0.55 8.29 8.77 1fwqA1 TYR 114 HA 0.30 0.22 0.78 -0.75 4.56 5.10 1fwqA1 TYR 114 HB2 0.39 0.14 0.25 -0.04 3.06 3.80 1fwqA1 TYR 114 HB3 0.19 -0.09 -0.11 -0.04 2.98 2.93 1fwqA1 TYR 114 HD2 0.21 0.11 -0.15 -0.04 7.15 7.28 1fwqA1 TYR 114 HE2 0.12 -0.04 -0.08 -0.04 6.85 6.81 1fwqA1 VAL 115 H 0.48 0.20 -0.13 -0.55 8.24 8.24 1fwqA1 VAL 115 HA 0.34 0.16 0.95 -0.75 4.13 4.82 1fwqA1 VAL 115 HB 0.58 -0.08 0.18 -0.04 2.12 2.75 1fwqA1 VAL 115 HG13 0.35 0.01 -0.09 -0.04 0.97 1.21 1fwqA1 VAL 115 HG23 0.60 0.03 -0.22 -0.04 0.95 1.32 1fwqA1 ALA 116 H 0.35 0.27 0.13 -0.55 8.40 8.60 1fwqA1 ALA 116 HA -0.04 0.06 0.44 -0.75 4.34 4.04 1fwqA1 ALA 116 HB3 0.10 0.05 0.11 -0.04 1.41 1.63 1fwqA1 LEU 117 H -0.34 0.30 0.10 -0.55 8.37 7.88 1fwqA1 LEU 117 HA -0.01 0.11 0.35 -0.75 4.35 4.04 1fwqA1 LEU 117 HB2 -0.27 -0.06 0.09 -0.04 1.64 1.36 1fwqA1 LEU 117 HB3 -0.14 0.07 -0.02 -0.04 1.64 1.51 1fwqA1 LEU 117 HG -0.41 -0.14 -0.20 -0.04 1.64 0.86 1fwqA1 LEU 117 HD13 -0.87 0.02 -0.09 -0.04 0.93 -0.06 1fwqA1 LEU 117 HD23 -1.48 0.03 -0.09 -0.04 0.89 -0.70 1fwqA1 GLU 118 H -0.10 0.06 0.03 -0.55 8.60 8.03 1fwqA1 GLU 118 HA 0.03 0.10 0.37 -0.75 4.29 4.04 1fwqA1 GLU 118 HB2 -0.07 -0.10 0.12 -0.04 2.09 2.00 1fwqA1 GLU 118 HB3 -0.04 0.07 -0.05 -0.04 1.99 1.92 1fwqA1 GLU 118 HG2 -0.00 0.06 0.11 -0.04 2.34 2.47 1fwqA1 GLU 118 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.30 1fwqA1 ARG 119 H -0.01 0.03 -1.18 -0.55 8.46 6.74 1fwqA1 ARG 119 HA -0.02 0.11 0.61 -0.75 4.34 4.29 1fwqA1 ARG 119 HB2 -0.01 -0.13 0.03 -0.04 1.90 1.75 1fwqA1 ARG 119 HB3 0.03 0.07 0.17 -0.04 1.80 2.04 1fwqA1 ARG 119 HG2 -0.02 -0.13 0.10 -0.04 1.67 1.58 1fwqA1 ARG 119 HG3 -0.03 0.02 0.08 -0.04 1.67 1.69 1fwqA1 ARG 119 HD2 -0.03 -0.06 0.01 -0.04 3.22 3.09 1fwqA1 ARG 119 HD3 -0.07 0.14 -0.03 -0.04 3.22 3.22 1fwqA1 VAL 120 H 0.01 0.42 -0.46 -0.55 8.24 7.66 1fwqA1 VAL 120 HA -0.05 -0.13 0.66 -0.75 4.13 3.86 1fwqA1 VAL 120 HB -0.05 -0.17 0.03 -0.04 2.12 1.89 1fwqA1 VAL 120 HG13 0.09 -0.04 -0.30 -0.04 0.97 0.67 1fwqA1 VAL 120 HG23 0.22 0.10 -0.03 -0.04 0.95 1.19 1fwqA1 SER 121 H -0.15 0.22 0.26 -0.55 8.46 8.24 1fwqA1 SER 121 HA -0.15 0.19 0.75 -0.75 4.49 4.53 1fwqA1 SER 121 HB2 -0.06 -0.03 0.15 -0.04 3.95 3.96 1fwqA1 SER 121 HB3 -0.08 0.08 0.22 -0.04 3.93 4.11 1fwqA1 HIS 122 H -0.00 0.20 0.09 -0.55 8.41 8.15 1fwqA1 HIS 122 HA 0.07 0.44 0.60 -0.75 4.63 4.99 1fwqA1 HIS 122 HB2 0.10 -0.02 -0.01 -0.04 3.26 3.30 1fwqA1 HIS 122 HB3 0.11 -0.07 -0.13 -0.04 3.20 3.07 1fwqA1 HIS 122 HD2 0.18 -0.05 -0.36 -0.04 6.97 6.70 1fwqA1 HIS 122 HE1 0.18 0.06 -0.09 -0.04 7.75 7.86 1fwqA1 GLU 123 H 0.09 0.49 0.09 -0.55 8.60 8.73 1fwqA1 GLU 123 HA 0.05 0.27 0.76 -0.75 4.29 4.62 1fwqA1 GLU 123 HB2 0.02 0.01 0.00 -0.04 2.09 2.09 1fwqA1 GLU 123 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 1fwqA1 GLU 123 HG2 0.03 0.08 0.03 -0.04 2.34 2.44 1fwqA1 GLU 123 HG3 0.02 -0.06 -0.20 -0.04 2.34 2.07