============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 25 1.040 10.276 2.908 -6.756 -99.200 -91.000 TRP6 25 1.020 10.003 0.759 -7.760 -99.200 -91.000 HIS 51 0.900 0.897 -7.414 -4.450 -99.200 -91.000 HIS 61 0.900 11.523 -9.468 -4.340 -99.200 -91.000 TYR 71 0.840 15.436 -2.202 -7.426 -99.200 -91.000 PHE 76 1.000 6.105 -0.985 -10.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f6vA19 GLY 1 HA2 0.00 -0.05 0.18 -0.51 4.01 3.63 1f6vA19 GLY 1 HA3 0.00 -0.00 0.15 -0.51 4.01 3.65 1f6vA19 SER 2 H 0.00 0.15 0.04 -0.55 8.46 8.11 1f6vA19 SER 2 HA 0.00 0.07 0.49 -0.75 4.49 4.29 1f6vA19 SER 2 HB2 0.00 -0.06 0.16 -0.04 3.95 4.01 1f6vA19 SER 2 HB3 0.00 0.02 0.11 -0.04 3.93 4.03 1f6vA19 ARG 3 H 0.00 0.38 0.19 -0.55 8.46 8.49 1f6vA19 ARG 3 HA 0.00 0.17 0.73 -0.75 4.34 4.48 1f6vA19 ARG 3 HB2 0.00 0.02 0.18 -0.04 1.90 2.05 1f6vA19 ARG 3 HB3 0.00 0.00 0.15 -0.04 1.80 1.92 1f6vA19 ARG 3 HG2 0.00 0.01 -0.22 -0.04 1.67 1.42 1f6vA19 ARG 3 HG3 0.00 0.05 -0.08 -0.04 1.67 1.59 1f6vA19 ARG 3 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 1f6vA19 ARG 3 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1f6vA19 ILE 4 H 0.00 0.25 -0.31 -0.55 8.25 7.64 1f6vA19 ILE 4 HA 0.00 0.09 0.50 -0.75 4.18 4.01 1f6vA19 ILE 4 HB 0.00 -0.05 0.12 -0.04 1.89 1.92 1f6vA19 ILE 4 HG12 0.00 -0.15 -0.31 -0.04 1.49 0.99 1f6vA19 ILE 4 HG13 0.00 -0.00 0.01 -0.04 1.21 1.18 1f6vA19 ILE 4 HG23 0.00 0.01 -0.05 -0.04 0.93 0.85 1f6vA19 ILE 4 HD13 0.00 0.04 0.06 -0.04 0.88 0.94 1f6vA19 ALA 5 H 0.00 0.10 0.16 -0.55 8.40 8.11 1f6vA19 ALA 5 HA 0.00 0.26 0.71 -0.75 4.34 4.57 1f6vA19 ALA 5 HB3 0.00 -0.00 0.09 -0.04 1.41 1.47 1f6vA19 LYS 6 H 0.00 -0.08 -0.25 -0.55 8.42 7.53 1f6vA19 LYS 6 HA 0.00 0.03 0.32 -0.75 4.32 3.92 1f6vA19 LYS 6 HB2 0.00 -0.06 0.15 -0.04 1.87 1.92 1f6vA19 LYS 6 HB3 0.00 0.02 0.10 -0.04 1.79 1.88 1f6vA19 LYS 6 HG2 0.00 -0.07 0.08 -0.04 1.46 1.43 1f6vA19 LYS 6 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 1f6vA19 LYS 6 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1f6vA19 LYS 6 HD3 0.00 0.02 0.03 -0.04 1.68 1.70 1f6vA19 LYS 6 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1f6vA19 LYS 6 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1f6vA19 ARG 7 H 0.01 -0.01 0.02 -0.55 8.46 7.93 1f6vA19 ARG 7 HA 0.01 -0.01 0.41 -0.75 4.34 3.99 1f6vA19 ARG 7 HB2 0.01 0.02 0.02 -0.04 1.90 1.91 1f6vA19 ARG 7 HB3 0.01 0.03 0.02 -0.04 1.80 1.82 1f6vA19 ARG 7 HG2 0.01 -0.06 0.08 -0.04 1.67 1.66 1f6vA19 ARG 7 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 1f6vA19 ARG 7 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 1f6vA19 ARG 7 HD3 0.01 0.03 0.03 -0.04 3.22 3.24 1f6vA19 THR 8 H 0.01 -0.11 0.21 -0.55 8.28 7.84 1f6vA19 THR 8 HA 0.00 0.17 0.70 -0.75 4.39 4.51 1f6vA19 THR 8 HB 0.00 -0.09 0.05 -0.04 4.32 4.24 1f6vA19 THR 8 HG23 0.00 -0.01 0.00 -0.04 1.22 1.17 1f6vA19 ALA 9 H 0.01 -0.10 0.19 -0.55 8.40 7.95 1f6vA19 ALA 9 HA 0.00 0.27 0.75 -0.75 4.34 4.62 1f6vA19 ALA 9 HB3 0.00 -0.06 -0.22 -0.04 1.41 1.10 1f6vA19 ILE 10 H 0.01 0.59 0.22 -0.55 8.25 8.52 1f6vA19 ILE 10 HA 0.01 0.14 0.67 -0.75 4.18 4.25 1f6vA19 ILE 10 HB 0.01 0.10 0.12 -0.04 1.89 2.08 1f6vA19 ILE 10 HG12 0.01 -0.00 0.02 -0.04 1.49 1.47 1f6vA19 ILE 10 HG13 0.01 0.03 -0.18 -0.04 1.21 1.02 1f6vA19 ILE 10 HG23 0.01 -0.04 0.14 -0.04 0.93 1.00 1f6vA19 ILE 10 HD13 0.01 0.02 0.05 -0.04 0.88 0.92 1f6vA19 ASN 11 H 0.01 0.06 -0.45 -0.55 8.53 7.60 1f6vA19 ASN 11 HA 0.01 0.10 0.28 -0.75 4.76 4.39 1f6vA19 ASN 11 HB2 0.01 -0.24 0.23 -0.04 2.88 2.84 1f6vA19 ASN 11 HB3 0.01 0.05 0.03 -0.04 2.79 2.84 1f6vA19 ASN 11 HD21 0.01 0.07 -0.08 -0.04 7.03 6.98 1f6vA19 ASN 11 HD22 0.01 0.05 -0.12 -0.04 7.74 7.63 1f6vA19 LYS 12 H 0.02 0.15 0.30 -0.55 8.42 8.33 1f6vA19 LYS 12 HA 0.03 -0.04 0.38 -0.75 4.32 3.93 1f6vA19 LYS 12 HB2 0.05 0.03 0.08 -0.04 1.87 1.99 1f6vA19 LYS 12 HB3 0.05 0.15 0.20 -0.04 1.79 2.14 1f6vA19 LYS 12 HG2 0.03 -0.24 -0.51 -0.04 1.46 0.70 1f6vA19 LYS 12 HG3 0.05 0.01 -0.15 -0.04 1.46 1.33 1f6vA19 LYS 12 HD2 0.09 -0.03 -0.09 -0.04 1.69 1.62 1f6vA19 LYS 12 HD3 0.05 0.04 0.04 -0.04 1.68 1.77 1f6vA19 LYS 12 HE2 0.05 -0.01 -0.12 -0.04 2.99 2.86 1f6vA19 LYS 12 HE3 0.03 -0.04 -0.13 -0.04 2.99 2.82 1f6vA19 THR 13 H 0.02 0.29 -0.38 -0.55 8.28 7.66 1f6vA19 THR 13 HA 0.02 0.09 0.10 -0.75 4.39 3.85 1f6vA19 THR 13 HB 0.01 -0.15 -0.05 -0.04 4.32 4.09 1f6vA19 THR 13 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 1f6vA19 LYS 14 H 0.02 0.15 0.09 -0.55 8.42 8.12 1f6vA19 LYS 14 HA 0.03 0.11 0.35 -0.75 4.32 4.06 1f6vA19 LYS 14 HB2 0.02 -0.07 0.10 -0.04 1.87 1.88 1f6vA19 LYS 14 HB3 0.02 0.05 0.04 -0.04 1.79 1.86 1f6vA19 LYS 14 HG2 0.02 -0.02 0.13 -0.04 1.46 1.55 1f6vA19 LYS 14 HG3 0.01 0.02 0.07 -0.04 1.46 1.53 1f6vA19 LYS 14 HD2 0.02 0.02 0.03 -0.04 1.69 1.71 1f6vA19 LYS 14 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 1f6vA19 LYS 14 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1f6vA19 LYS 14 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1f6vA19 LYS 15 H 0.01 0.07 -0.28 -0.55 8.42 7.66 1f6vA19 LYS 15 HA 0.01 0.08 0.40 -0.75 4.32 4.07 1f6vA19 LYS 15 HB2 0.01 -0.04 0.02 -0.04 1.87 1.81 1f6vA19 LYS 15 HB3 0.01 0.03 -0.01 -0.04 1.79 1.78 1f6vA19 LYS 15 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1f6vA19 LYS 15 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1f6vA19 LYS 15 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 1f6vA19 LYS 15 HD3 0.01 0.03 0.00 -0.04 1.68 1.67 1f6vA19 LYS 15 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1f6vA19 LYS 15 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1f6vA19 ALA 16 H 0.01 0.09 -0.46 -0.55 8.40 7.49 1f6vA19 ALA 16 HA 0.00 -0.03 0.67 -0.75 4.34 4.23 1f6vA19 ALA 16 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 1f6vA19 ASP 17 H 0.03 0.44 -0.83 -0.55 8.40 7.49 1f6vA19 ASP 17 HA 0.06 0.20 0.63 -0.75 4.63 4.77 1f6vA19 ASP 17 HB2 0.05 -0.02 0.10 -0.04 2.71 2.80 1f6vA19 ASP 17 HB3 0.06 -0.01 0.10 -0.04 2.70 2.80 1f6vA19 VAL 18 H 0.03 0.12 0.04 -0.55 8.24 7.88 1f6vA19 VAL 18 HA 0.11 0.26 0.87 -0.75 4.13 4.61 1f6vA19 VAL 18 HB 0.03 0.01 -0.01 -0.04 2.12 2.12 1f6vA19 VAL 18 HG13 0.09 0.01 0.03 -0.04 0.97 1.07 1f6vA19 VAL 18 HG23 0.07 0.03 -0.17 -0.04 0.95 0.84 1f6vA19 LYS 19 H 0.00 0.06 0.06 -0.55 8.42 7.99 1f6vA19 LYS 19 HA -0.06 0.20 0.66 -0.75 4.32 4.36 1f6vA19 LYS 19 HB2 -0.03 0.02 0.07 -0.04 1.87 1.89 1f6vA19 LYS 19 HB3 -0.01 0.09 0.12 -0.04 1.79 1.94 1f6vA19 LYS 19 HG2 -0.01 -0.25 0.11 -0.04 1.46 1.26 1f6vA19 LYS 19 HG3 -0.02 0.01 -0.18 -0.04 1.46 1.23 1f6vA19 LYS 19 HD2 -0.00 0.36 0.02 -0.04 1.69 2.02 1f6vA19 LYS 19 HD3 -0.00 -0.08 -0.23 -0.04 1.68 1.33 1f6vA19 LYS 19 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1f6vA19 LYS 19 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1f6vA19 ALA 20 H -0.02 0.10 -0.23 -0.55 8.40 7.70 1f6vA19 ALA 20 HA -0.05 0.06 0.35 -0.75 4.34 3.95 1f6vA19 ALA 20 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1f6vA19 ILE 21 H -0.08 0.16 -0.54 -0.55 8.25 7.24 1f6vA19 ILE 21 HA -0.14 0.00 0.22 -0.75 4.18 3.50 1f6vA19 ILE 21 HB -0.23 0.09 -0.11 -0.04 1.89 1.60 1f6vA19 ILE 21 HG12 -0.00 0.44 0.06 -0.04 1.49 1.95 1f6vA19 ILE 21 HG13 -0.82 0.02 0.03 -0.04 1.21 0.39 1f6vA19 ILE 21 HG23 -1.47 -0.01 -0.06 -0.04 0.93 -0.66 1f6vA19 ILE 21 HD13 0.17 -0.06 -0.09 -0.04 0.88 0.86 1f6vA19 ALA 22 H -0.27 0.14 -1.28 -0.55 8.40 6.45 1f6vA19 ALA 22 HA -0.49 0.20 0.82 -0.75 4.34 4.12 1f6vA19 ALA 22 HB3 -0.17 0.01 0.06 -0.04 1.41 1.27 1f6vA19 ASP 23 H -0.18 0.53 0.14 -0.55 8.40 8.34 1f6vA19 ASP 23 HA -0.13 0.04 0.62 -0.75 4.63 4.41 1f6vA19 ASP 23 HB2 -0.08 0.01 0.06 -0.04 2.71 2.66 1f6vA19 ASP 23 HB3 -0.06 0.03 0.04 -0.04 2.70 2.66 1f6vA19 ALA 24 H -0.34 0.26 -0.52 -0.55 8.40 7.26 1f6vA19 ALA 24 HA 0.04 0.04 0.79 -0.75 4.34 4.45 1f6vA19 ALA 24 HB3 0.15 -0.07 -0.07 -0.04 1.41 1.38 1f6vA19 TRP 25 H -0.61 0.13 -0.14 -0.55 7.97 6.81 1f6vA19 TRP 25 HA -0.02 0.22 0.67 -0.75 4.62 4.74 1f6vA19 TRP 25 HB2 -0.03 -0.02 0.17 -0.04 3.23 3.32 1f6vA19 TRP 25 HB3 -0.03 0.05 0.18 -0.04 3.23 3.39 1f6vA19 TRP 25 HD1 -0.10 -0.11 -0.34 -0.04 7.22 6.62 1f6vA19 TRP 25 HE1 -0.24 -0.04 -0.12 -0.04 10.20 9.75 1f6vA19 TRP 25 HE3 -0.44 0.04 -0.07 -0.04 7.59 7.08 1f6vA19 TRP 25 HZ2 -1.04 -0.03 0.03 -0.04 7.44 6.35 1f6vA19 TRP 25 HZ3 -0.38 0.08 0.25 -0.04 7.13 7.04 1f6vA19 TRP 25 HH2 -0.49 0.00 0.07 -0.04 7.19 6.72 1f6vA19 GLN 26 H 0.42 0.38 0.08 -0.55 8.47 8.80 1f6vA19 GLN 26 HA 0.13 -0.05 0.36 -0.75 4.36 4.05 1f6vA19 GLN 26 HB2 0.20 0.11 0.10 -0.04 2.15 2.51 1f6vA19 GLN 26 HB3 0.45 0.03 0.14 -0.04 2.02 2.60 1f6vA19 GLN 26 HG2 0.08 -0.05 -0.01 -0.04 2.40 2.38 1f6vA19 GLN 26 HG3 0.09 -0.07 -0.28 -0.04 2.39 2.09 1f6vA19 GLN 26 HE21 0.04 -0.07 -0.15 -0.04 6.97 6.75 1f6vA19 GLN 26 HE22 0.02 0.04 -0.04 -0.04 7.69 7.67 1f6vA19 ILE 27 H 0.03 0.19 0.29 -0.55 8.25 8.20 1f6vA19 ILE 27 HA -0.00 0.13 0.66 -0.75 4.18 4.22 1f6vA19 ILE 27 HB -0.15 0.23 0.14 -0.04 1.89 2.06 1f6vA19 ILE 27 HG12 -0.05 -0.08 -0.19 -0.04 1.49 1.13 1f6vA19 ILE 27 HG13 -0.09 0.05 -0.06 -0.04 1.21 1.07 1f6vA19 ILE 27 HG23 -0.12 -0.12 -0.24 -0.04 0.93 0.41 1f6vA19 ILE 27 HD13 -0.03 -0.08 -0.06 -0.04 0.88 0.66 1f6vA19 ASN 28 H 0.01 -0.14 0.19 -0.55 8.53 8.05 1f6vA19 ASN 28 HA 0.00 0.27 0.75 -0.75 4.76 5.03 1f6vA19 ASN 28 HB2 -0.01 0.18 -0.09 -0.04 2.88 2.91 1f6vA19 ASN 28 HB3 -0.00 -0.40 0.17 -0.04 2.79 2.51 1f6vA19 ASN 28 HD21 -0.00 0.05 0.08 -0.04 7.03 7.12 1f6vA19 ASN 28 HD22 -0.00 0.10 0.16 -0.04 7.74 7.96 1f6vA19 GLY 29 H 0.02 -0.09 0.16 -0.55 8.43 7.97 1f6vA19 GLY 29 HA2 0.03 0.11 0.35 -0.51 4.01 3.99 1f6vA19 GLY 29 HA3 0.02 0.34 0.91 -0.51 4.01 4.77 1f6vA19 GLU 30 H 0.01 0.06 -0.17 -0.55 8.60 7.94 1f6vA19 GLU 30 HA 0.01 0.31 0.93 -0.75 4.29 4.78 1f6vA19 GLU 30 HB2 0.00 0.09 -0.02 -0.04 2.09 2.13 1f6vA19 GLU 30 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 1f6vA19 GLU 30 HG2 0.00 0.03 -0.07 -0.04 2.34 2.26 1f6vA19 GLU 30 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 1f6vA19 LYS 31 H -0.00 -0.00 0.13 -0.55 8.42 8.00 1f6vA19 LYS 31 HA -0.01 0.16 0.48 -0.75 4.32 4.20 1f6vA19 LYS 31 HB2 -0.01 -0.15 0.17 -0.04 1.87 1.83 1f6vA19 LYS 31 HB3 -0.02 0.13 0.04 -0.04 1.79 1.90 1f6vA19 LYS 31 HG2 -0.02 0.07 0.05 -0.04 1.46 1.52 1f6vA19 LYS 31 HG3 -0.01 0.06 0.08 -0.04 1.46 1.55 1f6vA19 LYS 31 HD2 -0.00 -0.20 0.05 -0.04 1.69 1.49 1f6vA19 LYS 31 HD3 -0.01 0.03 0.06 -0.04 1.68 1.72 1f6vA19 LYS 31 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1f6vA19 LYS 31 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1f6vA19 GLU 32 H 0.00 -0.24 -0.20 -0.55 8.60 7.62 1f6vA19 GLU 32 HA 0.01 0.52 0.59 -0.75 4.29 4.66 1f6vA19 GLU 32 HB2 0.07 0.39 -0.18 -0.04 2.09 2.33 1f6vA19 GLU 32 HB3 0.01 -0.05 -0.14 -0.04 1.99 1.77 1f6vA19 GLU 32 HG2 0.04 -0.47 0.09 -0.04 2.34 1.95 1f6vA19 GLU 32 HG3 0.03 -0.21 -0.27 -0.04 2.34 1.85 1f6vA19 LEU 33 H 0.02 -0.18 -0.89 -0.55 8.37 6.77 1f6vA19 LEU 33 HA 0.02 0.07 0.38 -0.75 4.35 4.07 1f6vA19 LEU 33 HB2 0.02 0.32 0.28 -0.04 1.64 2.22 1f6vA19 LEU 33 HB3 0.01 0.15 0.24 -0.04 1.64 2.00 1f6vA19 LEU 33 HG 0.01 -0.01 0.06 -0.04 1.64 1.66 1f6vA19 LEU 33 HD13 0.01 0.01 -0.25 -0.04 0.93 0.66 1f6vA19 LEU 33 HD23 0.02 -0.01 0.09 -0.04 0.89 0.95 1f6vA19 GLU 34 H 0.01 0.39 -0.25 -0.55 8.60 8.21 1f6vA19 GLU 34 HA 0.01 0.09 0.46 -0.75 4.29 4.09 1f6vA19 GLU 34 HB2 0.00 0.03 0.13 -0.04 2.09 2.22 1f6vA19 GLU 34 HB3 0.00 0.02 0.14 -0.04 1.99 2.11 1f6vA19 GLU 34 HG2 0.00 0.00 -0.14 -0.04 2.34 2.16 1f6vA19 GLU 34 HG3 0.00 0.01 0.01 -0.04 2.34 2.33 1f6vA19 LEU 35 H 0.01 0.41 0.01 -0.55 8.37 8.25 1f6vA19 LEU 35 HA 0.01 0.04 0.30 -0.75 4.35 3.95 1f6vA19 LEU 35 HB2 0.00 0.09 0.15 -0.04 1.64 1.84 1f6vA19 LEU 35 HB3 0.03 0.08 0.20 -0.04 1.64 1.90 1f6vA19 LEU 35 HG 0.00 -0.05 -0.06 -0.04 1.64 1.50 1f6vA19 LEU 35 HD13 0.05 -0.03 -0.23 -0.04 0.93 0.68 1f6vA19 LEU 35 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 1f6vA19 LEU 36 H 0.03 0.54 -0.17 -0.55 8.37 8.23 1f6vA19 LEU 36 HA 0.03 -0.17 0.53 -0.75 4.35 3.99 1f6vA19 LEU 36 HB2 0.06 0.21 0.16 -0.04 1.64 2.02 1f6vA19 LEU 36 HB3 0.03 0.11 0.02 -0.04 1.64 1.76 1f6vA19 LEU 36 HG 0.03 0.06 0.01 -0.04 1.64 1.69 1f6vA19 LEU 36 HD13 0.01 -0.10 0.04 -0.04 0.93 0.84 1f6vA19 LEU 36 HD23 0.03 -0.07 0.04 -0.04 0.89 0.85 1f6vA19 GLN 37 H 0.02 0.26 -0.58 -0.55 8.47 7.63 1f6vA19 GLN 37 HA 0.01 -0.05 0.42 -0.75 4.36 3.99 1f6vA19 GLN 37 HB2 0.01 0.05 0.22 -0.04 2.15 2.38 1f6vA19 GLN 37 HB3 0.01 0.02 0.37 -0.04 2.02 2.38 1f6vA19 GLN 37 HG2 0.01 0.00 -0.09 -0.04 2.40 2.27 1f6vA19 GLN 37 HG3 0.01 -0.06 0.12 -0.04 2.39 2.41 1f6vA19 GLN 37 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 1f6vA19 GLN 37 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1f6vA19 GLN 38 H 0.01 0.36 -0.90 -0.55 8.47 7.40 1f6vA19 GLN 38 HA 0.01 0.12 0.74 -0.75 4.36 4.47 1f6vA19 GLN 38 HB2 0.01 0.06 -0.00 -0.04 2.15 2.17 1f6vA19 GLN 38 HB3 0.01 -0.08 0.20 -0.04 2.02 2.10 1f6vA19 GLN 38 HG2 0.01 0.26 -0.21 -0.04 2.40 2.42 1f6vA19 GLN 38 HG3 0.00 -0.06 -0.12 -0.04 2.39 2.18 1f6vA19 GLN 38 HE21 0.00 -0.03 0.02 -0.04 6.97 6.93 1f6vA19 GLN 38 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 1f6vA19 ILE 39 H 0.01 0.34 0.01 -0.55 8.25 8.07 1f6vA19 ILE 39 HA 0.01 0.16 0.80 -0.75 4.18 4.40 1f6vA19 ILE 39 HB 0.03 0.06 -0.12 -0.04 1.89 1.81 1f6vA19 ILE 39 HG12 0.01 0.21 -0.34 -0.04 1.49 1.34 1f6vA19 ILE 39 HG13 0.02 -0.15 -0.05 -0.04 1.21 0.99 1f6vA19 ILE 39 HG23 0.02 -0.05 -0.17 -0.04 0.93 0.69 1f6vA19 ILE 39 HD13 0.01 -0.01 0.12 -0.04 0.88 0.95 1f6vA19 ALA 40 H 0.01 0.35 0.30 -0.55 8.40 8.51 1f6vA19 ALA 40 HA -0.00 0.01 0.50 -0.75 4.34 4.10 1f6vA19 ALA 40 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1f6vA19 GLN 41 H 0.01 0.02 -0.47 -0.55 8.47 7.47 1f6vA19 GLN 41 HA 0.00 0.17 0.68 -0.75 4.36 4.46 1f6vA19 GLN 41 HB2 0.00 0.03 -0.09 -0.04 2.15 2.05 1f6vA19 GLN 41 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1f6vA19 GLN 41 HG2 0.00 0.01 -0.04 -0.04 2.40 2.33 1f6vA19 GLN 41 HG3 0.00 -0.19 -0.11 -0.04 2.39 2.05 1f6vA19 GLN 41 HE21 0.00 0.22 0.11 -0.04 6.97 7.26 1f6vA19 GLN 41 HE22 0.00 -0.08 -0.00 -0.04 7.69 7.58 1f6vA19 LYS 42 H 0.00 0.12 -0.51 -0.55 8.42 7.48 1f6vA19 LYS 42 HA 0.00 0.28 0.87 -0.75 4.32 4.72 1f6vA19 LYS 42 HB2 0.00 0.02 0.14 -0.04 1.87 2.00 1f6vA19 LYS 42 HB3 0.00 0.01 -0.19 -0.04 1.79 1.57 1f6vA19 LYS 42 HG2 0.01 0.04 -0.27 -0.04 1.46 1.20 1f6vA19 LYS 42 HG3 0.01 -0.21 0.12 -0.04 1.46 1.34 1f6vA19 LYS 42 HD2 0.01 -0.10 -0.46 -0.04 1.69 1.10 1f6vA19 LYS 42 HD3 0.01 -0.02 0.12 -0.04 1.68 1.75 1f6vA19 LYS 42 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 1f6vA19 LYS 42 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 1f6vA19 PRO 43 HA 0.01 -0.10 0.50 -0.51 4.44 4.34 1f6vA19 PRO 43 HB2 -0.00 -0.28 0.10 -0.04 2.28 2.06 1f6vA19 PRO 43 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 1f6vA19 PRO 43 HG2 -0.00 0.03 -0.04 -0.04 2.03 1.97 1f6vA19 PRO 43 HG3 -0.00 0.05 0.11 -0.04 2.03 2.14 1f6vA19 PRO 43 HD2 0.00 0.23 -0.53 -0.04 3.68 3.33 1f6vA19 PRO 43 HD3 0.00 -0.07 -0.54 -0.04 3.65 3.00 1f6vA19 GLY 44 H 0.00 -0.04 0.19 -0.55 8.43 8.04 1f6vA19 GLY 44 HA2 0.00 0.24 0.58 -0.51 4.01 4.33 1f6vA19 GLY 44 HA3 0.00 0.02 0.37 -0.51 4.01 3.89 1f6vA19 ALA 45 H 0.00 -0.19 0.21 -0.55 8.40 7.87 1f6vA19 ALA 45 HA 0.00 0.09 0.31 -0.75 4.34 4.00 1f6vA19 ALA 45 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1f6vA19 LEU 46 H -0.00 0.03 0.18 -0.55 8.37 8.03 1f6vA19 LEU 46 HA 0.00 0.13 0.33 -0.75 4.35 4.06 1f6vA19 LEU 46 HB2 -0.02 0.04 0.06 -0.04 1.64 1.68 1f6vA19 LEU 46 HB3 -0.02 -0.01 0.13 -0.04 1.64 1.71 1f6vA19 LEU 46 HG -0.06 0.07 -0.09 -0.04 1.64 1.52 1f6vA19 LEU 46 HD13 -0.04 -0.03 -0.28 -0.04 0.93 0.54 1f6vA19 LEU 46 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.64 1f6vA19 ARG 47 H -0.01 0.02 -0.44 -0.55 8.46 7.47 1f6vA19 ARG 47 HA -0.01 0.05 0.25 -0.75 4.34 3.88 1f6vA19 ARG 47 HB2 -0.00 -0.05 0.02 -0.04 1.90 1.83 1f6vA19 ARG 47 HB3 0.00 0.08 -0.08 -0.04 1.80 1.76 1f6vA19 ARG 47 HG2 0.00 0.04 -0.04 -0.04 1.67 1.63 1f6vA19 ARG 47 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.60 1f6vA19 ARG 47 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1f6vA19 ARG 47 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.17 1f6vA19 ILE 48 H 0.01 0.26 -0.26 -0.55 8.25 7.72 1f6vA19 ILE 48 HA 0.02 0.05 0.38 -0.75 4.18 3.88 1f6vA19 ILE 48 HB 0.02 0.09 0.19 -0.04 1.89 2.15 1f6vA19 ILE 48 HG12 0.01 0.01 0.07 -0.04 1.49 1.53 1f6vA19 ILE 48 HG13 0.01 -0.04 0.11 -0.04 1.21 1.25 1f6vA19 ILE 48 HG23 0.03 0.01 -0.07 -0.04 0.93 0.86 1f6vA19 ILE 48 HD13 0.01 0.01 0.04 -0.04 0.88 0.90 1f6vA19 LEU 49 H 0.04 0.21 -0.02 -0.55 8.37 8.06 1f6vA19 LEU 49 HA 0.12 0.12 0.52 -0.75 4.35 4.35 1f6vA19 LEU 49 HB2 0.08 -0.01 0.01 -0.04 1.64 1.68 1f6vA19 LEU 49 HB3 0.22 0.05 0.15 -0.04 1.64 2.02 1f6vA19 LEU 49 HG 0.07 -0.11 0.07 -0.04 1.64 1.63 1f6vA19 LEU 49 HD13 0.05 0.01 -0.02 -0.04 0.93 0.93 1f6vA19 LEU 49 HD23 0.13 0.03 0.04 -0.04 0.89 1.05 1f6vA19 ASN 50 H 0.02 0.29 -0.93 -0.55 8.53 7.37 1f6vA19 ASN 50 HA -0.09 -0.14 0.41 -0.75 4.76 4.19 1f6vA19 ASN 50 HB2 -0.03 0.06 -0.28 -0.04 2.88 2.59 1f6vA19 ASN 50 HB3 -0.01 0.18 0.07 -0.04 2.79 2.99 1f6vA19 ASN 50 HD21 -0.08 0.01 -0.05 -0.04 7.03 6.87 1f6vA19 ASN 50 HD22 -0.04 0.05 -0.09 -0.04 7.74 7.62 1f6vA19 HIS 51 H 0.11 0.59 -0.25 -0.55 8.41 8.32 1f6vA19 HIS 51 HA -0.03 0.03 0.30 -0.75 4.63 4.18 1f6vA19 HIS 51 HB2 -0.01 0.05 0.11 -0.04 3.26 3.37 1f6vA19 HIS 51 HB3 0.00 0.05 0.03 -0.04 3.20 3.24 1f6vA19 HIS 51 HD2 -0.01 -0.07 -0.38 -0.04 6.97 6.47 1f6vA19 HIS 51 HE1 -0.01 -0.04 -0.28 -0.04 7.75 7.38 1f6vA19 SER 52 H 0.04 0.25 -0.70 -0.55 8.46 7.51 1f6vA19 SER 52 HA -0.17 0.21 0.87 -0.75 4.49 4.65 1f6vA19 SER 52 HB2 0.19 0.13 0.09 -0.04 3.95 4.31 1f6vA19 SER 52 HB3 0.00 -0.06 0.17 -0.04 3.93 4.00 1f6vA19 LEU 53 H -0.07 0.12 0.22 -0.55 8.37 8.10 1f6vA19 LEU 53 HA -0.76 0.13 0.75 -0.75 4.35 3.72 1f6vA19 LEU 53 HB2 -0.10 0.25 -0.32 -0.04 1.64 1.43 1f6vA19 LEU 53 HB3 -0.32 -0.06 -0.13 -0.04 1.64 1.08 1f6vA19 LEU 53 HG -0.63 -0.08 0.02 -0.04 1.64 0.91 1f6vA19 LEU 53 HD13 -0.26 0.03 -0.01 -0.04 0.93 0.65 1f6vA19 LEU 53 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.78 1f6vA19 ARG 54 H -0.21 0.56 0.02 -0.55 8.46 8.27 1f6vA19 ARG 54 HA -0.22 -0.01 0.32 -0.75 4.34 3.67 1f6vA19 ARG 54 HB2 -0.14 0.14 0.08 -0.04 1.90 1.94 1f6vA19 ARG 54 HB3 -0.18 0.08 -0.08 -0.04 1.80 1.59 1f6vA19 ARG 54 HG2 -0.12 -0.07 0.08 -0.04 1.67 1.52 1f6vA19 ARG 54 HG3 -0.09 0.01 -0.01 -0.04 1.67 1.54 1f6vA19 ARG 54 HD2 -0.13 0.08 -0.14 -0.04 3.22 2.99 1f6vA19 ARG 54 HD3 -0.11 -0.10 -0.05 -0.04 3.22 2.93 1f6vA19 LEU 55 H -0.35 0.16 -0.97 -0.55 8.37 6.67 1f6vA19 LEU 55 HA -0.13 0.01 0.39 -0.75 4.35 3.86 1f6vA19 LEU 55 HB2 -0.26 0.25 0.00 -0.04 1.64 1.59 1f6vA19 LEU 55 HB3 -0.11 -0.02 -0.11 -0.04 1.64 1.36 1f6vA19 LEU 55 HG 0.04 0.14 0.02 -0.04 1.64 1.81 1f6vA19 LEU 55 HD13 0.27 -0.03 0.06 -0.04 0.93 1.19 1f6vA19 LEU 55 HD23 -0.39 -0.02 -0.03 -0.04 0.89 0.41 1f6vA19 ALA 56 H -1.07 0.42 -0.16 -0.55 8.40 7.04 1f6vA19 ALA 56 HA 0.04 -0.09 0.31 -0.75 4.34 3.84 1f6vA19 ALA 56 HB3 -1.05 0.00 0.01 -0.04 1.41 0.33 1f6vA19 ALA 57 H -0.16 0.21 -0.62 -0.55 8.40 7.28 1f6vA19 ALA 57 HA 0.06 0.07 0.77 -0.75 4.34 4.49 1f6vA19 ALA 57 HB3 -0.03 -0.02 0.01 -0.04 1.41 1.34 1f6vA19 MET 58 H -0.04 0.20 0.08 -0.55 8.47 8.16 1f6vA19 MET 58 HA 0.01 -0.04 0.45 -0.75 4.52 4.19 1f6vA19 MET 58 HB2 -0.07 0.12 0.16 -0.04 2.15 2.31 1f6vA19 MET 58 HB3 0.00 -0.10 0.19 -0.04 2.03 2.09 1f6vA19 MET 58 HG2 -0.01 -0.09 -0.06 -0.04 2.63 2.44 1f6vA19 MET 58 HG3 -0.03 0.02 0.00 -0.04 2.56 2.50 1f6vA19 MET 58 HE3 -0.22 -0.00 -0.03 -0.04 2.10 1.80 1f6vA19 THR 59 H 0.04 0.27 0.32 -0.55 8.28 8.36 1f6vA19 THR 59 HA -0.00 0.16 0.66 -0.75 4.39 4.45 1f6vA19 THR 59 HB 0.02 0.11 0.07 -0.04 4.32 4.48 1f6vA19 THR 59 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 1f6vA19 ALA 60 H 0.06 0.07 -0.42 -0.55 8.40 7.55 1f6vA19 ALA 60 HA 0.02 0.22 0.81 -0.75 4.34 4.64 1f6vA19 ALA 60 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 1f6vA19 HIS 61 H 0.17 0.19 -0.26 -0.55 8.41 7.97 1f6vA19 HIS 61 HA 0.03 0.08 0.26 -0.75 4.63 4.24 1f6vA19 HIS 61 HB2 0.11 0.13 0.06 -0.04 3.26 3.52 1f6vA19 HIS 61 HB3 0.10 -0.15 -0.08 -0.04 3.20 3.03 1f6vA19 HIS 61 HD2 0.09 0.34 0.12 -0.04 6.97 7.48 1f6vA19 HIS 61 HE1 0.00 0.08 -0.04 -0.04 7.75 7.75 1f6vA19 GLY 62 H 0.08 0.02 -0.50 -0.55 8.43 7.47 1f6vA19 GLY 62 HA2 -0.02 -0.03 0.21 -0.51 4.01 3.66 1f6vA19 GLY 62 HA3 0.00 0.12 0.33 -0.51 4.01 3.94 1f6vA19 LYS 63 H -0.23 -0.10 -0.26 -0.55 8.42 7.27 1f6vA19 LYS 63 HA -0.15 0.07 0.47 -0.75 4.32 3.96 1f6vA19 LYS 63 HB2 -0.22 0.28 -0.26 -0.04 1.87 1.63 1f6vA19 LYS 63 HB3 -1.18 -0.06 -0.15 -0.04 1.79 0.37 1f6vA19 LYS 63 HG2 -0.09 0.01 -0.08 -0.04 1.46 1.26 1f6vA19 LYS 63 HG3 -0.13 -0.05 -0.01 -0.04 1.46 1.23 1f6vA19 LYS 63 HD2 -0.06 0.14 0.13 -0.04 1.69 1.87 1f6vA19 LYS 63 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.64 1f6vA19 LYS 63 HE2 -0.01 -0.13 0.01 -0.04 2.99 2.83 1f6vA19 LYS 63 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.93 1f6vA19 GLY 64 H -0.65 0.05 -0.09 -0.55 8.43 7.20 1f6vA19 GLY 64 HA2 -0.02 0.14 0.68 -0.51 4.01 4.29 1f6vA19 GLY 64 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 1f6vA19 GLU 65 H 0.06 0.25 0.06 -0.55 8.60 8.43 1f6vA19 GLU 65 HA 0.31 0.18 0.21 -0.75 4.29 4.24 1f6vA19 GLU 65 HB2 0.53 -0.01 -0.06 -0.04 2.09 2.51 1f6vA19 GLU 65 HB3 0.38 0.04 -0.28 -0.04 1.99 2.09 1f6vA19 GLU 65 HG2 0.07 0.15 -0.29 -0.04 2.34 2.24 1f6vA19 GLU 65 HG3 0.04 0.01 -0.16 -0.04 2.34 2.19 1f6vA19 ARG 66 H 0.39 0.12 -0.02 -0.55 8.46 8.40 1f6vA19 ARG 66 HA 0.09 0.26 0.87 -0.75 4.34 4.80 1f6vA19 ARG 66 HB2 0.09 0.06 -0.05 -0.04 1.90 1.96 1f6vA19 ARG 66 HB3 0.14 -0.16 -0.01 -0.04 1.80 1.73 1f6vA19 ARG 66 HG2 0.07 0.02 0.08 -0.04 1.67 1.79 1f6vA19 ARG 66 HG3 0.05 0.08 -0.03 -0.04 1.67 1.72 1f6vA19 ARG 66 HD2 0.04 0.05 -0.02 -0.04 3.22 3.25 1f6vA19 ARG 66 HD3 0.05 -0.06 -0.05 -0.04 3.22 3.12 1f6vA19 VAL 67 H 0.16 0.02 0.14 -0.55 8.24 8.00 1f6vA19 VAL 67 HA 0.01 0.05 0.42 -0.75 4.13 3.86 1f6vA19 VAL 67 HB -0.00 0.33 0.29 -0.04 2.12 2.69 1f6vA19 VAL 67 HG13 0.03 -0.05 -0.18 -0.04 0.97 0.73 1f6vA19 VAL 67 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.85 1f6vA19 ASN 68 H 0.06 0.19 0.15 -0.55 8.53 8.39 1f6vA19 ASN 68 HA 0.04 0.15 0.37 -0.75 4.76 4.57 1f6vA19 ASN 68 HB2 0.02 0.09 -0.45 -0.04 2.88 2.50 1f6vA19 ASN 68 HB3 0.01 -0.11 0.33 -0.04 2.79 2.98 1f6vA19 ASN 68 HD21 0.01 0.00 -0.04 -0.04 7.03 6.95 1f6vA19 ASN 68 HD22 0.00 0.03 0.03 -0.04 7.74 7.77 1f6vA19 GLU 69 H -0.01 0.23 0.26 -0.55 8.60 8.54 1f6vA19 GLU 69 HA -0.11 0.12 0.43 -0.75 4.29 3.97 1f6vA19 GLU 69 HB2 -0.04 0.02 0.22 -0.04 2.09 2.25 1f6vA19 GLU 69 HB3 -0.06 0.01 0.00 -0.04 1.99 1.90 1f6vA19 GLU 69 HG2 -0.16 0.09 0.04 -0.04 2.34 2.28 1f6vA19 GLU 69 HG3 -0.09 -0.03 0.01 -0.04 2.34 2.19 1f6vA19 ASP 70 H -0.01 0.09 -0.50 -0.55 8.40 7.44 1f6vA19 ASP 70 HA -0.05 0.07 0.46 -0.75 4.63 4.36 1f6vA19 ASP 70 HB2 0.04 -0.04 0.06 -0.04 2.71 2.73 1f6vA19 ASP 70 HB3 0.01 0.01 0.05 -0.04 2.70 2.74 1f6vA19 TYR 71 H 0.12 0.32 -0.35 -0.55 8.29 7.83 1f6vA19 TYR 71 HA 0.05 -0.33 0.34 -0.75 4.56 3.88 1f6vA19 TYR 71 HB2 0.04 -0.14 -0.01 -0.04 3.06 2.90 1f6vA19 TYR 71 HB3 0.00 0.41 -0.00 -0.04 2.98 3.35 1f6vA19 TYR 71 HD2 0.10 -0.08 -0.06 -0.04 7.15 7.07 1f6vA19 TYR 71 HE2 0.21 0.02 -0.09 -0.04 6.85 6.95 1f6vA19 LEU 72 H -0.27 0.31 -0.56 -0.55 8.37 7.30 1f6vA19 LEU 72 HA -0.73 -0.04 0.35 -0.75 4.35 3.18 1f6vA19 LEU 72 HB2 -0.91 0.02 0.26 -0.04 1.64 0.96 1f6vA19 LEU 72 HB3 -3.14 0.06 0.18 -0.04 1.64 -1.30 1f6vA19 LEU 72 HG -0.43 0.10 -0.05 -0.04 1.64 1.22 1f6vA19 LEU 72 HD13 -0.97 -0.11 -0.12 -0.04 0.93 -0.31 1f6vA19 LEU 72 HD23 -0.24 -0.04 -0.20 -0.04 0.89 0.37 1f6vA19 ARG 73 H -0.26 0.37 0.06 -0.55 8.46 8.07 1f6vA19 ARG 73 HA 0.55 0.06 0.37 -0.75 4.34 4.58 1f6vA19 ARG 73 HB2 0.05 0.03 0.08 -0.04 1.90 2.02 1f6vA19 ARG 73 HB3 0.02 0.00 0.13 -0.04 1.80 1.92 1f6vA19 ARG 73 HG2 0.11 -0.08 -0.31 -0.04 1.67 1.35 1f6vA19 ARG 73 HG3 0.19 0.03 -0.04 -0.04 1.67 1.82 1f6vA19 ARG 73 HD2 0.04 0.01 -0.11 -0.04 3.22 3.12 1f6vA19 ARG 73 HD3 0.04 0.01 -0.04 -0.04 3.22 3.19 1f6vA19 GLN 74 H 0.05 0.50 -0.24 -0.55 8.47 8.24 1f6vA19 GLN 74 HA 0.10 -0.02 0.30 -0.75 4.36 3.98 1f6vA19 GLN 74 HB2 0.09 -0.02 -0.09 -0.04 2.15 2.09 1f6vA19 GLN 74 HB3 0.18 -0.23 -0.08 -0.04 2.02 1.85 1f6vA19 GLN 74 HG2 0.09 0.05 -0.38 -0.04 2.40 2.13 1f6vA19 GLN 74 HG3 0.10 0.01 -0.11 -0.04 2.39 2.35 1f6vA19 GLN 74 HE21 0.05 -0.01 -0.07 -0.04 6.97 6.90 1f6vA19 GLN 74 HE22 0.03 0.03 -0.05 -0.04 7.69 7.66 1f6vA19 ALA 75 H 0.17 0.30 -1.01 -0.55 8.40 7.31 1f6vA19 ALA 75 HA 0.28 0.42 0.88 -0.75 4.34 5.17 1f6vA19 ALA 75 HB3 0.12 0.02 0.17 -0.04 1.41 1.67 1f6vA19 PHE 76 H 0.75 0.62 0.24 -0.55 8.34 9.40 1f6vA19 PHE 76 HA 0.03 0.08 0.81 -0.75 4.62 4.79 1f6vA19 PHE 76 HB2 -0.00 -0.19 -0.13 -0.04 3.15 2.79 1f6vA19 PHE 76 HB3 0.17 -0.01 0.16 -0.04 3.06 3.34 1f6vA19 PHE 76 HD2 0.19 0.07 0.01 -0.04 7.28 7.52 1f6vA19 PHE 76 HE2 0.08 -0.04 -0.00 -0.04 7.38 7.39 1f6vA19 PHE 76 HZ 0.08 -0.00 0.03 -0.04 7.32 7.38 1f6vA19 ARG 77 H 0.13 0.08 -0.63 -0.55 8.46 7.49 1f6vA19 ARG 77 HA -0.27 0.11 0.59 -0.75 4.34 4.01 1f6vA19 ARG 77 HB2 0.04 0.11 -0.07 -0.04 1.90 1.94 1f6vA19 ARG 77 HB3 -0.02 -0.08 -0.20 -0.04 1.80 1.46 1f6vA19 ARG 77 HG2 -0.26 -0.01 0.07 -0.04 1.67 1.43 1f6vA19 ARG 77 HG3 -0.75 0.07 -0.01 -0.04 1.67 0.94 1f6vA19 ARG 77 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 1f6vA19 ARG 77 HD3 0.00 -0.04 -0.10 -0.04 3.22 3.04 1f6vA19 GLU 78 H 0.08 0.24 -0.01 -0.55 8.60 8.37 1f6vA19 GLU 78 HA 0.02 0.02 0.28 -0.75 4.29 3.85 1f6vA19 GLU 78 HB2 0.05 -0.07 0.09 -0.04 2.09 2.12 1f6vA19 GLU 78 HB3 0.09 -0.10 0.24 -0.04 1.99 2.18 1f6vA19 GLU 78 HG2 0.09 -0.06 -0.16 -0.04 2.34 2.18 1f6vA19 GLU 78 HG3 0.09 -0.08 -0.16 -0.04 2.34 2.14 1f6vA19 LEU 79 H 0.03 -0.08 -0.91 -0.55 8.37 6.87 1f6vA19 LEU 79 HA 0.02 0.19 0.77 -0.75 4.35 4.58 1f6vA19 LEU 79 HB2 0.04 -0.17 0.07 -0.04 1.64 1.54 1f6vA19 LEU 79 HB3 0.05 -0.12 -0.02 -0.04 1.64 1.51 1f6vA19 LEU 79 HG 0.06 0.04 -0.24 -0.04 1.64 1.46 1f6vA19 LEU 79 HD13 0.16 -0.01 0.06 -0.04 0.93 1.10 1f6vA19 LEU 79 HD23 0.13 -0.01 -0.15 -0.04 0.89 0.81 1f6vA19 ASP 80 H -0.01 0.04 -0.08 -0.55 8.40 7.80 1f6vA19 ASP 80 HA -0.03 0.17 0.32 -0.75 4.63 4.34 1f6vA19 ASP 80 HB2 0.01 -0.02 -0.12 -0.04 2.71 2.54 1f6vA19 ASP 80 HB3 0.01 0.30 0.27 -0.04 2.70 3.24 1f6vA19 LEU 81 H 0.05 -0.08 0.09 -0.55 8.37 7.88 1f6vA19 LEU 81 HA 0.23 0.01 0.25 -0.75 4.35 4.08 1f6vA19 LEU 81 HB2 0.00 0.19 0.56 -0.04 1.64 2.36 1f6vA19 LEU 81 HB3 0.10 -0.05 0.15 -0.04 1.64 1.81 1f6vA19 LEU 81 HG -0.18 0.16 -0.51 -0.04 1.64 1.08 1f6vA19 LEU 81 HD13 -0.37 -0.04 0.10 -0.04 0.93 0.58 1f6vA19 LEU 81 HD23 -0.07 -0.11 -0.23 -0.04 0.89 0.44 1f6vA19 ASP 82 H 0.35 -0.32 0.11 -0.55 8.40 7.99 1f6vA19 ASP 82 HA -0.23 0.18 0.49 -0.75 4.63 4.31 1f6vA19 ASP 82 HB2 -0.03 0.01 -0.02 -0.04 2.71 2.63 1f6vA19 ASP 82 HB3 -0.02 0.24 -0.07 -0.04 2.70 2.80 1f6vA19 VAL 83 H 0.20 -0.28 0.21 -0.55 8.24 7.81 1f6vA19 VAL 83 HA 0.12 0.17 0.62 -0.75 4.13 4.29 1f6vA19 VAL 83 HB 0.04 0.04 -0.02 -0.04 2.12 2.14 1f6vA19 VAL 83 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 1f6vA19 VAL 83 HG23 0.04 -0.03 -0.11 -0.04 0.95 0.80 1f6vA19 ASP 84 H 0.09 -0.03 0.18 -0.55 8.40 8.09 1f6vA19 ASP 84 HA 0.05 0.19 0.46 -0.75 4.63 4.58 1f6vA19 ASP 84 HB2 0.05 -0.19 0.07 -0.04 2.71 2.61 1f6vA19 ASP 84 HB3 0.05 0.12 0.01 -0.04 2.70 2.84 1f6vA19 ILE 85 H 0.04 -0.26 -0.13 -0.55 8.25 7.35 1f6vA19 ILE 85 HA -0.06 0.23 0.67 -0.75 4.18 4.26 1f6vA19 ILE 85 HB -0.55 0.52 0.25 -0.04 1.89 2.07 1f6vA19 ILE 85 HG12 -0.16 -0.23 0.05 -0.04 1.49 1.11 1f6vA19 ILE 85 HG13 -0.17 0.09 0.00 -0.04 1.21 1.09 1f6vA19 ILE 85 HG23 -0.08 0.00 0.14 -0.04 0.93 0.95 1f6vA19 ILE 85 HD13 0.02 -0.02 0.04 -0.04 0.88 0.89 1f6vA19 SER 86 H 0.06 0.04 -0.86 -0.55 8.46 7.15 1f6vA19 SER 86 HA 0.11 0.09 0.37 -0.75 4.49 4.31 1f6vA19 SER 86 HB2 0.16 -0.03 0.16 -0.04 3.95 4.20 1f6vA19 SER 86 HB3 0.23 -0.10 0.08 -0.04 3.93 4.11 1f6vA19 THR 87 H 0.05 -0.01 0.16 -0.55 8.28 7.92 1f6vA19 THR 87 HA 0.00 0.26 0.75 -0.75 4.39 4.65 1f6vA19 THR 87 HB 0.01 0.04 0.04 -0.04 4.32 4.36 1f6vA19 THR 87 HG23 0.02 -0.02 0.08 -0.04 1.22 1.26 1f6vA19 LEU 88 H 0.03 -0.13 0.08 -0.55 8.37 7.81 1f6vA19 LEU 88 HA 0.02 0.01 0.42 -0.75 4.35 4.05 1f6vA19 LEU 88 HB2 0.03 -0.02 0.19 -0.04 1.64 1.80 1f6vA19 LEU 88 HB3 0.02 -0.00 0.00 -0.04 1.64 1.62 1f6vA19 LEU 88 HG 0.01 0.01 0.03 -0.04 1.64 1.66 1f6vA19 LEU 88 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.88 1f6vA19 LEU 88 HD23 0.02 -0.00 0.05 -0.04 0.89 0.92 1f6vA19 LEU 89 H 0.02 0.20 0.24 -0.55 8.37 8.29 1f6vA19 LEU 89 HA 0.02 -0.10 0.35 -0.75 4.35 3.87 1f6vA19 LEU 89 HB2 0.03 0.18 -0.74 -0.04 1.64 1.07 1f6vA19 LEU 89 HB3 0.03 -0.00 -0.15 -0.04 1.64 1.48 1f6vA19 LEU 89 HG 0.03 -0.30 0.11 -0.04 1.64 1.44 1f6vA19 LEU 89 HD13 0.04 -0.01 0.11 -0.04 0.93 1.02 1f6vA19 LEU 89 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91 1f6vA19 ARG 90 H 0.02 0.04 -0.03 -0.55 8.46 7.93 1f6vA19 ARG 90 HA 0.01 0.18 0.42 -0.75 4.34 4.20 1f6vA19 ARG 90 HB2 0.01 0.36 0.09 -0.04 1.90 2.32 1f6vA19 ARG 90 HB3 0.01 -0.24 0.00 -0.04 1.80 1.53 1f6vA19 ARG 90 HG2 0.01 -0.05 -0.21 -0.04 1.67 1.38 1f6vA19 ARG 90 HG3 0.01 0.09 0.07 -0.04 1.67 1.79 1f6vA19 ARG 90 HD2 0.01 0.04 0.00 -0.04 3.22 3.23 1f6vA19 ARG 90 HD3 0.01 -0.08 -0.02 -0.04 3.22 3.09 1f6vA19 ASN 91 H 0.01 0.26 0.02 -0.55 8.53 8.28 1f6vA19 ASN 91 HA 0.00 0.15 0.30 -0.75 4.76 4.46 1f6vA19 ASN 91 HB2 0.00 0.04 0.08 -0.04 2.88 2.97 1f6vA19 ASN 91 HB3 0.01 0.01 0.08 -0.04 2.79 2.84 1f6vA19 ASN 91 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 1f6vA19 ASN 91 HD22 0.01 0.01 0.01 -0.04 7.74 7.72