============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 46 1.000 -1.790 8.907 -10.701 -99.200 -91.000 PHE 57 1.000 3.121 8.541 -13.848 -99.200 -91.000 PHE 65 1.000 -3.658 15.433 -10.636 -99.200 -91.000 PHE 76 1.000 12.311 11.700 -8.520 -99.200 -91.000 HIS 90 0.900 17.910 9.886 -12.516 -99.200 -91.000 HIS 93 0.900 15.745 6.078 -7.749 -99.200 -91.000 HIS 99 0.900 6.989 22.330 -8.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j8cA19 MET 1 HA 0.00 -0.05 0.19 -0.75 4.52 3.91 1j8cA19 MET 1 HB2 0.00 -0.03 0.06 -0.04 2.15 2.14 1j8cA19 MET 1 HB3 0.00 -0.04 0.12 -0.04 2.03 2.07 1j8cA19 MET 1 HG2 0.00 -0.05 -0.02 -0.04 2.63 2.53 1j8cA19 MET 1 HG3 0.00 0.18 -0.17 -0.04 2.56 2.53 1j8cA19 MET 1 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1j8cA19 ALA 2 H 0.00 0.05 0.07 -0.55 8.40 7.97 1j8cA19 ALA 2 HA 0.00 0.03 0.44 -0.75 4.34 4.06 1j8cA19 ALA 2 HB3 0.00 0.01 0.04 -0.04 1.41 1.41 1j8cA19 GLU 3 H 0.00 -0.04 0.16 -0.55 8.60 8.18 1j8cA19 GLU 3 HA 0.00 0.24 0.85 -0.75 4.29 4.63 1j8cA19 GLU 3 HB2 0.00 -0.08 0.12 -0.04 2.09 2.09 1j8cA19 GLU 3 HB3 0.00 -0.01 0.00 -0.04 1.99 1.94 1j8cA19 GLU 3 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.23 1j8cA19 GLU 3 HG3 0.00 0.21 -0.57 -0.04 2.34 1.93 1j8cA19 ASN 4 H 0.00 -0.04 0.15 -0.55 8.53 8.10 1j8cA19 ASN 4 HA 0.00 0.06 0.47 -0.75 4.76 4.54 1j8cA19 ASN 4 HB2 0.00 -0.02 0.17 -0.04 2.88 2.99 1j8cA19 ASN 4 HB3 0.00 -0.01 0.25 -0.04 2.79 2.98 1j8cA19 ASN 4 HD21 0.00 -0.01 0.04 -0.04 7.03 7.01 1j8cA19 ASN 4 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.67 1j8cA19 GLY 5 H 0.00 0.38 0.35 -0.55 8.43 8.62 1j8cA19 GLY 5 HA2 0.00 -0.00 0.49 -0.51 4.01 3.99 1j8cA19 GLY 5 HA3 0.00 0.07 0.22 -0.51 4.01 3.79 1j8cA19 GLU 6 H 0.00 0.10 0.11 -0.55 8.60 8.26 1j8cA19 GLU 6 HA 0.00 0.12 0.67 -0.75 4.29 4.32 1j8cA19 GLU 6 HB2 0.00 0.09 0.07 -0.04 2.09 2.21 1j8cA19 GLU 6 HB3 0.00 -0.13 0.17 -0.04 1.99 1.99 1j8cA19 GLU 6 HG2 0.00 0.02 -0.02 -0.04 2.34 2.30 1j8cA19 GLU 6 HG3 0.00 -0.04 -0.04 -0.04 2.34 2.23 1j8cA19 SER 7 H 0.00 -0.07 0.19 -0.55 8.46 8.03 1j8cA19 SER 7 HA 0.00 0.25 0.84 -0.75 4.49 4.82 1j8cA19 SER 7 HB2 0.00 0.02 -0.12 -0.04 3.95 3.81 1j8cA19 SER 7 HB3 0.00 -0.07 0.06 -0.04 3.93 3.87 1j8cA19 SER 8 H 0.00 -0.12 0.17 -0.55 8.46 7.97 1j8cA19 SER 8 HA 0.00 0.01 0.39 -0.75 4.49 4.14 1j8cA19 SER 8 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 1j8cA19 SER 8 HB3 0.00 -0.03 0.16 -0.04 3.93 4.02 1j8cA19 GLY 9 H 0.00 0.03 0.13 -0.55 8.43 8.04 1j8cA19 GLY 9 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 1j8cA19 GLY 9 HA3 0.00 0.11 0.73 -0.51 4.01 4.34 1j8cA19 PRO 10 HA 0.00 0.10 0.48 -0.51 4.44 4.51 1j8cA19 PRO 10 HB2 0.00 0.27 0.05 -0.04 2.28 2.56 1j8cA19 PRO 10 HB3 0.00 -0.09 0.14 -0.04 2.02 2.03 1j8cA19 PRO 10 HG2 0.00 0.08 0.14 -0.04 2.03 2.21 1j8cA19 PRO 10 HG3 0.00 -0.04 0.12 -0.04 2.03 2.07 1j8cA19 PRO 10 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 1j8cA19 PRO 10 HD3 0.00 -0.04 0.24 -0.04 3.65 3.81 1j8cA19 PRO 11 HA 0.00 0.06 0.38 -0.51 4.44 4.36 1j8cA19 PRO 11 HB2 0.00 -0.14 0.18 -0.04 2.28 2.28 1j8cA19 PRO 11 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1j8cA19 PRO 11 HG2 0.00 0.05 -0.06 -0.04 2.03 1.98 1j8cA19 PRO 11 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 1j8cA19 PRO 11 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 1j8cA19 PRO 11 HD3 0.00 0.22 0.21 -0.04 3.65 4.04 1j8cA19 ARG 12 H 0.00 0.02 0.13 -0.55 8.46 8.05 1j8cA19 ARG 12 HA 0.00 0.00 0.37 -0.75 4.34 3.96 1j8cA19 ARG 12 HB2 0.00 -0.05 0.20 -0.04 1.90 2.01 1j8cA19 ARG 12 HB3 0.00 -0.01 0.01 -0.04 1.80 1.76 1j8cA19 ARG 12 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 1j8cA19 ARG 12 HG3 0.00 0.02 0.07 -0.04 1.67 1.72 1j8cA19 ARG 12 HD2 0.00 -0.01 0.08 -0.04 3.22 3.25 1j8cA19 ARG 12 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19 1j8cA19 PRO 13 HA 0.00 0.05 0.40 -0.51 4.44 4.38 1j8cA19 PRO 13 HB2 0.00 0.11 -0.01 -0.04 2.28 2.34 1j8cA19 PRO 13 HB3 0.00 -0.02 0.07 -0.04 2.02 2.02 1j8cA19 PRO 13 HG2 0.00 0.07 -0.10 -0.04 2.03 1.96 1j8cA19 PRO 13 HG3 0.00 0.01 0.02 -0.04 2.03 2.01 1j8cA19 PRO 13 HD2 0.00 -0.05 -0.05 -0.04 3.68 3.54 1j8cA19 PRO 13 HD3 0.00 0.06 0.12 -0.04 3.65 3.79 1j8cA19 SER 14 H 0.00 0.16 0.12 -0.55 8.46 8.20 1j8cA19 SER 14 HA 0.00 0.14 0.71 -0.75 4.49 4.59 1j8cA19 SER 14 HB2 0.00 -0.05 -0.06 -0.04 3.95 3.80 1j8cA19 SER 14 HB3 0.00 -0.07 -0.04 -0.04 3.93 3.79 1j8cA19 ARG 15 H 0.00 0.08 0.10 -0.55 8.46 8.08 1j8cA19 ARG 15 HA 0.00 -0.01 0.33 -0.75 4.34 3.91 1j8cA19 ARG 15 HB2 0.00 0.03 -0.63 -0.04 1.90 1.26 1j8cA19 ARG 15 HB3 0.00 0.03 0.15 -0.04 1.80 1.94 1j8cA19 ARG 15 HG2 0.00 -0.02 0.08 -0.04 1.67 1.69 1j8cA19 ARG 15 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 1j8cA19 ARG 15 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.15 1j8cA19 ARG 15 HD3 0.00 0.02 -0.10 -0.04 3.22 3.10 1j8cA19 GLY 16 H 0.00 0.05 0.16 -0.55 8.43 8.09 1j8cA19 GLY 16 HA2 0.00 0.14 0.53 -0.51 4.01 4.18 1j8cA19 GLY 16 HA3 0.00 -0.02 0.33 -0.51 4.01 3.81 1j8cA19 PRO 17 HA 0.00 0.11 0.39 -0.51 4.44 4.42 1j8cA19 PRO 17 HB2 0.00 -0.01 0.23 -0.04 2.28 2.46 1j8cA19 PRO 17 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 1j8cA19 PRO 17 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 1j8cA19 PRO 17 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1j8cA19 PRO 17 HD2 0.00 0.03 0.14 -0.04 3.68 3.81 1j8cA19 PRO 17 HD3 0.00 0.27 0.21 -0.04 3.65 4.08 1j8cA19 ALA 18 H 0.00 0.74 -0.09 -0.55 8.40 8.50 1j8cA19 ALA 18 HA 0.00 0.03 0.49 -0.75 4.34 4.11 1j8cA19 ALA 18 HB3 0.00 0.00 -0.24 -0.04 1.41 1.13 1j8cA19 ALA 19 H 0.00 0.19 0.06 -0.55 8.40 8.10 1j8cA19 ALA 19 HA 0.00 0.22 0.87 -0.75 4.34 4.68 1j8cA19 ALA 19 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1j8cA19 ALA 20 H 0.00 0.07 -0.25 -0.55 8.40 7.68 1j8cA19 ALA 20 HA 0.00 0.07 0.42 -0.75 4.34 4.08 1j8cA19 ALA 20 HB3 0.00 0.03 -0.10 -0.04 1.41 1.30 1j8cA19 GLN 21 H 0.00 0.09 -0.01 -0.55 8.47 8.00 1j8cA19 GLN 21 HA 0.00 0.23 0.89 -0.75 4.36 4.73 1j8cA19 GLN 21 HB2 0.00 -0.06 0.12 -0.04 2.15 2.18 1j8cA19 GLN 21 HB3 0.00 0.08 -0.02 -0.04 2.02 2.04 1j8cA19 GLN 21 HG2 0.00 0.11 -0.09 -0.04 2.40 2.38 1j8cA19 GLN 21 HG3 0.00 -0.12 -0.21 -0.04 2.39 2.02 1j8cA19 GLN 21 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 1j8cA19 GLN 21 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 1j8cA19 GLY 22 H 0.00 0.09 0.13 -0.55 8.43 8.10 1j8cA19 GLY 22 HA2 0.00 -0.00 0.28 -0.51 4.01 3.78 1j8cA19 GLY 22 HA3 0.00 0.24 0.87 -0.51 4.01 4.61 1j8cA19 SER 23 H 0.00 0.28 0.00 -0.55 8.46 8.20 1j8cA19 SER 23 HA 0.00 0.08 0.74 -0.75 4.49 4.56 1j8cA19 SER 23 HB2 0.00 0.02 -0.21 -0.04 3.95 3.73 1j8cA19 SER 23 HB3 0.00 -0.01 0.04 -0.04 3.93 3.93 1j8cA19 ALA 24 H 0.00 0.08 0.01 -0.55 8.40 7.95 1j8cA19 ALA 24 HA 0.00 0.01 0.31 -0.75 4.34 3.91 1j8cA19 ALA 24 HB3 0.01 0.06 0.01 -0.04 1.41 1.45 1j8cA19 ALA 25 H 0.01 0.05 0.22 -0.55 8.40 8.13 1j8cA19 ALA 25 HA 0.01 0.16 0.72 -0.75 4.34 4.48 1j8cA19 ALA 25 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 1j8cA19 ALA 26 H 0.01 0.03 0.17 -0.55 8.40 8.06 1j8cA19 ALA 26 HA 0.01 0.15 0.77 -0.75 4.34 4.52 1j8cA19 ALA 26 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 1j8cA19 PRO 27 HA 0.01 0.13 0.41 -0.51 4.44 4.48 1j8cA19 PRO 27 HB2 0.01 -0.06 0.07 -0.04 2.28 2.25 1j8cA19 PRO 27 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 1j8cA19 PRO 27 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 1j8cA19 PRO 27 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1j8cA19 PRO 27 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 1j8cA19 PRO 27 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 1j8cA19 ALA 28 H 0.01 0.11 -0.00 -0.55 8.40 7.97 1j8cA19 ALA 28 HA 0.02 0.13 0.54 -0.75 4.34 4.26 1j8cA19 ALA 28 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 1j8cA19 GLU 29 H 0.02 0.18 0.07 -0.55 8.60 8.32 1j8cA19 GLU 29 HA 0.01 0.24 0.89 -0.75 4.29 4.68 1j8cA19 GLU 29 HB2 0.01 -0.04 -0.02 -0.04 2.09 2.00 1j8cA19 GLU 29 HB3 0.01 0.02 -0.06 -0.04 1.99 1.92 1j8cA19 GLU 29 HG2 0.01 -0.25 -0.52 -0.04 2.34 1.54 1j8cA19 GLU 29 HG3 0.01 0.02 -0.09 -0.04 2.34 2.24 1j8cA19 PRO 30 HA 0.02 0.12 0.42 -0.51 4.44 4.50 1j8cA19 PRO 30 HB2 0.02 -0.07 0.18 -0.04 2.28 2.37 1j8cA19 PRO 30 HB3 0.02 0.10 0.10 -0.04 2.02 2.20 1j8cA19 PRO 30 HG2 0.01 -0.05 0.16 -0.04 2.03 2.11 1j8cA19 PRO 30 HG3 0.01 0.11 0.10 -0.04 2.03 2.22 1j8cA19 PRO 30 HD2 0.01 0.12 0.17 -0.04 3.68 3.94 1j8cA19 PRO 30 HD3 0.01 0.22 0.17 -0.04 3.65 4.01 1j8cA19 LYS 31 H 0.02 0.17 0.09 -0.55 8.42 8.15 1j8cA19 LYS 31 HA 0.02 0.07 0.29 -0.75 4.32 3.94 1j8cA19 LYS 31 HB2 0.02 -0.01 -0.66 -0.04 1.87 1.17 1j8cA19 LYS 31 HB3 0.02 0.01 0.20 -0.04 1.79 1.97 1j8cA19 LYS 31 HG2 0.01 -0.00 0.05 -0.04 1.46 1.48 1j8cA19 LYS 31 HG3 0.01 0.00 -0.07 -0.04 1.46 1.36 1j8cA19 LYS 31 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1j8cA19 LYS 31 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 1j8cA19 LYS 31 HE2 0.00 -0.00 0.00 -0.04 2.99 2.96 1j8cA19 LYS 31 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1j8cA19 ILE 32 H 0.03 -0.03 -0.41 -0.55 8.25 7.28 1j8cA19 ILE 32 HA 0.05 0.14 0.36 -0.75 4.18 3.98 1j8cA19 ILE 32 HB 0.03 -0.05 0.04 -0.04 1.89 1.87 1j8cA19 ILE 32 HG12 0.04 0.06 -0.21 -0.04 1.49 1.33 1j8cA19 ILE 32 HG13 0.04 -0.01 -0.20 -0.04 1.21 1.00 1j8cA19 ILE 32 HG23 0.05 0.05 -0.31 -0.04 0.93 0.68 1j8cA19 ILE 32 HD13 0.02 -0.04 -0.05 -0.04 0.88 0.77 1j8cA19 ILE 33 H 0.05 0.18 0.41 -0.55 8.25 8.34 1j8cA19 ILE 33 HA 0.05 0.07 0.49 -0.75 4.18 4.03 1j8cA19 ILE 33 HB 0.06 -0.13 -0.05 -0.04 1.89 1.73 1j8cA19 ILE 33 HG12 0.06 0.10 0.07 -0.04 1.49 1.68 1j8cA19 ILE 33 HG13 0.06 -0.04 -0.33 -0.04 1.21 0.86 1j8cA19 ILE 33 HG23 0.04 0.07 0.05 -0.04 0.93 1.04 1j8cA19 ILE 33 HD13 0.05 -0.02 -0.16 -0.04 0.88 0.71 1j8cA19 LYS 34 H 0.06 0.08 0.05 -0.55 8.42 8.05 1j8cA19 LYS 34 HA 0.09 0.23 0.72 -0.75 4.32 4.61 1j8cA19 LYS 34 HB2 0.05 0.03 0.00 -0.04 1.87 1.91 1j8cA19 LYS 34 HB3 0.05 -0.03 -0.10 -0.04 1.79 1.68 1j8cA19 LYS 34 HG2 0.04 0.00 -0.10 -0.04 1.46 1.36 1j8cA19 LYS 34 HG3 0.05 0.03 -0.15 -0.04 1.46 1.34 1j8cA19 LYS 34 HD2 0.04 0.10 -0.21 -0.04 1.69 1.58 1j8cA19 LYS 34 HD3 0.04 -0.01 -0.07 -0.04 1.68 1.60 1j8cA19 LYS 34 HE2 0.02 0.01 -0.05 -0.04 2.99 2.94 1j8cA19 LYS 34 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 1j8cA19 VAL 35 H 0.14 0.31 0.11 -0.55 8.24 8.25 1j8cA19 VAL 35 HA -0.00 0.03 0.94 -0.75 4.13 4.34 1j8cA19 VAL 35 HB -0.00 -0.01 -0.22 -0.04 2.12 1.85 1j8cA19 VAL 35 HG13 0.33 -0.02 0.16 -0.04 0.97 1.40 1j8cA19 VAL 35 HG23 -0.17 0.02 -0.17 -0.04 0.95 0.58 1j8cA19 THR 36 H -0.02 0.58 0.21 -0.55 8.28 8.51 1j8cA19 THR 36 HA 0.09 -0.01 0.54 -0.75 4.39 4.25 1j8cA19 THR 36 HB -0.02 -0.05 0.21 -0.04 4.32 4.41 1j8cA19 THR 36 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.04 1j8cA19 VAL 37 H 0.17 0.41 0.24 -0.55 8.24 8.50 1j8cA19 VAL 37 HA -0.04 0.07 0.72 -0.75 4.13 4.13 1j8cA19 VAL 37 HB 0.18 0.12 0.22 -0.04 2.12 2.60 1j8cA19 VAL 37 HG13 -0.14 -0.02 -0.13 -0.04 0.97 0.65 1j8cA19 VAL 37 HG23 0.14 0.02 -0.08 -0.04 0.95 0.98 1j8cA19 LYS 38 H -0.08 0.31 0.28 -0.55 8.42 8.38 1j8cA19 LYS 38 HA 0.01 0.13 0.99 -0.75 4.32 4.70 1j8cA19 LYS 38 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.84 1j8cA19 LYS 38 HB3 -0.11 -0.07 0.31 -0.04 1.79 1.88 1j8cA19 LYS 38 HG2 -0.02 0.12 -0.00 -0.04 1.46 1.51 1j8cA19 LYS 38 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 1j8cA19 LYS 38 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 1j8cA19 LYS 38 HD3 -0.06 0.02 -0.10 -0.04 1.68 1.51 1j8cA19 LYS 38 HE2 0.02 0.02 -0.05 -0.04 2.99 2.93 1j8cA19 LYS 38 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.90 1j8cA19 THR 39 H 0.02 0.60 0.38 -0.55 8.28 8.73 1j8cA19 THR 39 HA -0.18 0.19 0.93 -0.75 4.39 4.58 1j8cA19 THR 39 HB -0.19 -0.04 0.11 -0.04 4.32 4.16 1j8cA19 THR 39 HG23 -0.65 -0.02 -0.28 -0.04 1.22 0.23 1j8cA19 PRO 40 HA -0.01 0.11 0.39 -0.51 4.44 4.42 1j8cA19 PRO 40 HB2 0.00 0.05 0.04 -0.04 2.28 2.33 1j8cA19 PRO 40 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1j8cA19 PRO 40 HG2 -0.02 0.05 0.02 -0.04 2.03 2.05 1j8cA19 PRO 40 HG3 -0.04 0.03 0.06 -0.04 2.03 2.04 1j8cA19 PRO 40 HD2 -0.11 0.07 0.20 -0.04 3.68 3.79 1j8cA19 PRO 40 HD3 -0.12 0.20 0.16 -0.04 3.65 3.85 1j8cA19 LYS 41 H 0.07 -0.03 -0.42 -0.55 8.42 7.49 1j8cA19 LYS 41 HA 0.06 0.15 0.68 -0.75 4.32 4.46 1j8cA19 LYS 41 HB2 0.17 -0.06 0.04 -0.04 1.87 1.98 1j8cA19 LYS 41 HB3 0.33 0.01 -0.01 -0.04 1.79 2.07 1j8cA19 LYS 41 HG2 0.11 0.10 0.01 -0.04 1.46 1.64 1j8cA19 LYS 41 HG3 0.06 -0.01 0.04 -0.04 1.46 1.51 1j8cA19 LYS 41 HD2 0.06 -0.02 -0.07 -0.04 1.69 1.61 1j8cA19 LYS 41 HD3 0.06 0.02 0.00 -0.04 1.68 1.73 1j8cA19 LYS 41 HE2 0.03 -0.00 0.07 -0.04 2.99 3.04 1j8cA19 LYS 41 HE3 0.03 -0.03 0.02 -0.04 2.99 2.97 1j8cA19 GLU 42 H 0.20 0.05 -0.01 -0.55 8.60 8.29 1j8cA19 GLU 42 HA 0.06 0.11 0.39 -0.75 4.29 4.11 1j8cA19 GLU 42 HB2 0.03 -0.08 0.10 -0.04 2.09 2.10 1j8cA19 GLU 42 HB3 0.03 0.25 -0.16 -0.04 1.99 2.07 1j8cA19 GLU 42 HG2 0.06 -0.03 -0.30 -0.04 2.34 2.03 1j8cA19 GLU 42 HG3 0.26 -0.05 -0.32 -0.04 2.34 2.19 1j8cA19 LYS 43 H 0.07 0.21 0.12 -0.55 8.42 8.26 1j8cA19 LYS 43 HA 0.14 0.25 1.08 -0.75 4.32 5.03 1j8cA19 LYS 43 HB2 0.05 -0.03 0.10 -0.04 1.87 1.95 1j8cA19 LYS 43 HB3 0.05 -0.01 0.02 -0.04 1.79 1.80 1j8cA19 LYS 43 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 1j8cA19 LYS 43 HG3 0.05 0.04 0.05 -0.04 1.46 1.55 1j8cA19 LYS 43 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 1j8cA19 LYS 43 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 1j8cA19 LYS 43 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 1j8cA19 LYS 43 HE3 0.03 0.11 -0.22 -0.04 2.99 2.87 1j8cA19 GLU 44 H 0.24 0.41 0.21 -0.55 8.60 8.92 1j8cA19 GLU 44 HA 0.06 0.12 0.93 -0.75 4.29 4.65 1j8cA19 GLU 44 HB2 0.17 -0.05 -0.07 -0.04 2.09 2.09 1j8cA19 GLU 44 HB3 0.15 0.07 -0.06 -0.04 1.99 2.11 1j8cA19 GLU 44 HG2 -0.06 0.01 0.05 -0.04 2.34 2.30 1j8cA19 GLU 44 HG3 -0.01 0.10 -0.02 -0.04 2.34 2.37 1j8cA19 GLU 45 H 0.05 0.13 0.14 -0.55 8.60 8.37 1j8cA19 GLU 45 HA 0.18 0.08 0.63 -0.75 4.29 4.43 1j8cA19 GLU 45 HB2 0.04 0.01 0.10 -0.04 2.09 2.19 1j8cA19 GLU 45 HB3 0.03 0.01 -0.10 -0.04 1.99 1.89 1j8cA19 GLU 45 HG2 0.06 -0.03 -0.18 -0.04 2.34 2.14 1j8cA19 GLU 45 HG3 0.09 0.02 -0.47 -0.04 2.34 1.94 1j8cA19 PHE 46 H 0.31 0.47 0.26 -0.55 8.34 8.83 1j8cA19 PHE 46 HA 0.05 0.17 0.91 -0.75 4.62 5.00 1j8cA19 PHE 46 HB2 0.26 0.06 0.14 -0.04 3.15 3.57 1j8cA19 PHE 46 HB3 0.21 -0.01 -0.05 -0.04 3.06 3.18 1j8cA19 PHE 46 HD2 -0.04 0.06 -0.24 -0.04 7.28 7.03 1j8cA19 PHE 46 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.25 1j8cA19 PHE 46 HZ 0.01 -0.01 -0.09 -0.04 7.32 7.18 1j8cA19 ALA 47 H -0.02 0.18 0.06 -0.55 8.40 8.08 1j8cA19 ALA 47 HA 0.11 0.18 0.62 -0.75 4.34 4.49 1j8cA19 ALA 47 HB3 0.02 -0.00 0.01 -0.04 1.41 1.39 1j8cA19 VAL 48 H 0.13 0.55 0.19 -0.55 8.24 8.56 1j8cA19 VAL 48 HA 0.12 0.16 0.73 -0.75 4.13 4.39 1j8cA19 VAL 48 HB 0.23 0.02 -0.06 -0.04 2.12 2.27 1j8cA19 VAL 48 HG13 0.36 -0.00 -0.48 -0.04 0.97 0.81 1j8cA19 VAL 48 HG23 0.22 0.00 -0.14 -0.04 0.95 0.99 1j8cA19 PRO 49 HA 0.05 0.06 0.38 -0.51 4.44 4.42 1j8cA19 PRO 49 HB2 0.04 0.05 0.00 -0.04 2.28 2.34 1j8cA19 PRO 49 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 1j8cA19 PRO 49 HG2 0.07 0.01 -0.02 -0.04 2.03 2.04 1j8cA19 PRO 49 HG3 0.05 0.05 0.02 -0.04 2.03 2.11 1j8cA19 PRO 49 HD2 0.11 0.10 0.14 -0.04 3.68 3.98 1j8cA19 PRO 49 HD3 0.07 0.15 0.12 -0.04 3.65 3.95 1j8cA19 GLU 50 H 0.04 0.44 0.07 -0.55 8.60 8.60 1j8cA19 GLU 50 HA 0.04 -0.03 0.34 -0.75 4.29 3.89 1j8cA19 GLU 50 HB2 0.03 0.17 0.12 -0.04 2.09 2.36 1j8cA19 GLU 50 HB3 0.02 -0.07 -0.07 -0.04 1.99 1.84 1j8cA19 GLU 50 HG2 0.03 -0.10 0.11 -0.04 2.34 2.34 1j8cA19 GLU 50 HG3 0.02 0.26 0.20 -0.04 2.34 2.78 1j8cA19 ASN 51 H 0.03 0.19 -0.50 -0.55 8.53 7.71 1j8cA19 ASN 51 HA 0.03 0.00 0.43 -0.75 4.76 4.46 1j8cA19 ASN 51 HB2 0.02 -0.00 0.11 -0.04 2.88 2.96 1j8cA19 ASN 51 HB3 0.02 -0.06 0.04 -0.04 2.79 2.75 1j8cA19 ASN 51 HD21 0.02 -0.08 -0.24 -0.04 7.03 6.69 1j8cA19 ASN 51 HD22 0.02 0.06 -0.03 -0.04 7.74 7.74 1j8cA19 SER 52 H 0.05 0.48 -0.63 -0.55 8.46 7.81 1j8cA19 SER 52 HA 0.07 0.10 0.88 -0.75 4.49 4.78 1j8cA19 SER 52 HB2 0.10 0.14 -0.06 -0.04 3.95 4.08 1j8cA19 SER 52 HB3 0.12 -0.06 0.04 -0.04 3.93 3.99 1j8cA19 SER 53 H 0.05 0.22 0.07 -0.55 8.46 8.26 1j8cA19 SER 53 HA 0.03 -0.01 0.46 -0.75 4.49 4.21 1j8cA19 SER 53 HB2 0.03 0.12 0.14 -0.04 3.95 4.20 1j8cA19 SER 53 HB3 0.04 -0.01 0.12 -0.04 3.93 4.03 1j8cA19 VAL 54 H 0.03 0.27 0.24 -0.55 8.24 8.23 1j8cA19 VAL 54 HA 0.09 0.10 0.44 -0.75 4.13 4.00 1j8cA19 VAL 54 HB 0.03 -0.02 -0.12 -0.04 2.12 1.96 1j8cA19 VAL 54 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 1j8cA19 VAL 54 HG23 -0.02 0.10 0.06 -0.04 0.95 1.04 1j8cA19 GLN 55 H 0.04 0.12 -0.10 -0.55 8.47 7.98 1j8cA19 GLN 55 HA 0.04 0.08 0.34 -0.75 4.36 4.06 1j8cA19 GLN 55 HB2 0.03 0.02 0.13 -0.04 2.15 2.28 1j8cA19 GLN 55 HB3 0.03 -0.03 0.03 -0.04 2.02 2.02 1j8cA19 GLN 55 HG2 0.02 0.04 -0.08 -0.04 2.40 2.33 1j8cA19 GLN 55 HG3 0.02 0.01 0.04 -0.04 2.39 2.42 1j8cA19 GLN 55 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1j8cA19 GLN 55 HE22 0.01 0.02 0.00 -0.04 7.69 7.69 1j8cA19 GLN 56 H 0.07 0.08 -0.47 -0.55 8.47 7.60 1j8cA19 GLN 56 HA 0.04 0.11 0.48 -0.75 4.36 4.23 1j8cA19 GLN 56 HB2 0.05 -0.03 0.03 -0.04 2.15 2.16 1j8cA19 GLN 56 HB3 0.08 0.08 0.02 -0.04 2.02 2.16 1j8cA19 GLN 56 HG2 0.06 0.03 -0.21 -0.04 2.40 2.24 1j8cA19 GLN 56 HG3 0.03 0.00 0.02 -0.04 2.39 2.41 1j8cA19 GLN 56 HE21 0.07 -0.05 0.02 -0.04 6.97 6.97 1j8cA19 GLN 56 HE22 0.05 0.05 0.03 -0.04 7.69 7.77 1j8cA19 PHE 57 H 0.20 0.31 -0.13 -0.55 8.34 8.17 1j8cA19 PHE 57 HA -0.00 0.07 0.42 -0.75 4.62 4.35 1j8cA19 PHE 57 HB2 0.01 0.11 0.01 -0.04 3.15 3.24 1j8cA19 PHE 57 HB3 -0.02 -0.10 0.16 -0.04 3.06 3.07 1j8cA19 PHE 57 HD2 -0.03 0.02 -0.25 -0.04 7.28 6.98 1j8cA19 PHE 57 HE2 -0.06 0.03 -0.12 -0.04 7.38 7.18 1j8cA19 PHE 57 HZ -0.14 0.03 -0.06 -0.04 7.32 7.11 1j8cA19 LYS 58 H 0.21 0.77 0.10 -0.55 8.42 8.95 1j8cA19 LYS 58 HA 0.07 0.01 0.37 -0.75 4.32 4.02 1j8cA19 LYS 58 HB2 0.07 0.19 0.08 -0.04 1.87 2.17 1j8cA19 LYS 58 HB3 0.02 0.08 0.01 -0.04 1.79 1.86 1j8cA19 LYS 58 HG2 0.13 -0.07 0.04 -0.04 1.46 1.52 1j8cA19 LYS 58 HG3 0.04 -0.14 0.05 -0.04 1.46 1.37 1j8cA19 LYS 58 HD2 0.01 0.26 0.14 -0.04 1.69 2.05 1j8cA19 LYS 58 HD3 -0.00 -0.01 0.07 -0.04 1.68 1.70 1j8cA19 LYS 58 HE2 -0.00 -0.08 -0.04 -0.04 2.99 2.83 1j8cA19 LYS 58 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.95 1j8cA19 GLU 59 H 0.02 0.34 -0.40 -0.55 8.60 8.01 1j8cA19 GLU 59 HA -0.01 -0.03 0.42 -0.75 4.29 3.92 1j8cA19 GLU 59 HB2 0.01 0.25 0.21 -0.04 2.09 2.52 1j8cA19 GLU 59 HB3 -0.00 -0.04 0.00 -0.04 1.99 1.91 1j8cA19 GLU 59 HG2 0.00 -0.08 0.06 -0.04 2.34 2.28 1j8cA19 GLU 59 HG3 0.01 0.01 0.08 -0.04 2.34 2.40 1j8cA19 ALA 60 H -0.10 0.32 -0.56 -0.55 8.40 7.52 1j8cA19 ALA 60 HA -0.04 -0.00 0.44 -0.75 4.34 3.99 1j8cA19 ALA 60 HB3 -0.20 0.05 0.16 -0.04 1.41 1.37 1j8cA19 ILE 61 H -0.26 0.45 -0.09 -0.55 8.25 7.80 1j8cA19 ILE 61 HA -0.03 -0.03 0.38 -0.75 4.18 3.75 1j8cA19 ILE 61 HB -0.18 0.20 0.16 -0.04 1.89 2.03 1j8cA19 ILE 61 HG12 -0.51 -0.02 -0.00 -0.04 1.49 0.92 1j8cA19 ILE 61 HG13 -0.77 0.07 0.02 -0.04 1.21 0.48 1j8cA19 ILE 61 HG23 -0.22 -0.02 -0.18 -0.04 0.93 0.48 1j8cA19 ILE 61 HD13 -0.23 -0.01 -0.07 -0.04 0.88 0.53 1j8cA19 SER 62 H -0.05 0.36 -0.27 -0.55 8.46 7.96 1j8cA19 SER 62 HA 0.01 -0.13 0.41 -0.75 4.49 4.03 1j8cA19 SER 62 HB2 -0.00 0.09 0.12 -0.04 3.95 4.12 1j8cA19 SER 62 HB3 -0.00 -0.13 -0.06 -0.04 3.93 3.70 1j8cA19 LYS 63 H 0.01 0.36 -0.16 -0.55 8.42 8.07 1j8cA19 LYS 63 HA 0.02 0.02 0.42 -0.75 4.32 4.02 1j8cA19 LYS 63 HB2 0.01 -0.01 0.12 -0.04 1.87 1.94 1j8cA19 LYS 63 HB3 0.01 0.04 0.18 -0.04 1.79 1.98 1j8cA19 LYS 63 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.33 1j8cA19 LYS 63 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 1j8cA19 LYS 63 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1j8cA19 LYS 63 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1j8cA19 LYS 63 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1j8cA19 LYS 63 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1j8cA19 ARG 64 H 0.05 0.49 0.03 -0.55 8.46 8.47 1j8cA19 ARG 64 HA 0.02 0.03 0.44 -0.75 4.34 4.09 1j8cA19 ARG 64 HB2 0.13 0.18 0.16 -0.04 1.90 2.32 1j8cA19 ARG 64 HB3 0.15 -0.02 -0.04 -0.04 1.80 1.86 1j8cA19 ARG 64 HG2 0.07 -0.04 -0.00 -0.04 1.67 1.66 1j8cA19 ARG 64 HG3 0.01 0.01 0.03 -0.04 1.67 1.67 1j8cA19 ARG 64 HD2 0.02 -0.00 -0.10 -0.04 3.22 3.10 1j8cA19 ARG 64 HD3 0.05 0.07 0.06 -0.04 3.22 3.35 1j8cA19 PHE 65 H 0.20 0.24 0.08 -0.55 8.34 8.31 1j8cA19 PHE 65 HA 0.03 -0.02 0.39 -0.75 4.62 4.27 1j8cA19 PHE 65 HB2 -0.05 -0.08 0.20 -0.04 3.15 3.18 1j8cA19 PHE 65 HB3 -0.03 -0.08 -0.18 -0.04 3.06 2.73 1j8cA19 PHE 65 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.20 1j8cA19 PHE 65 HE2 0.06 -0.05 -0.06 -0.04 7.38 7.29 1j8cA19 PHE 65 HZ 0.03 0.02 -0.15 -0.04 7.32 7.17 1j8cA19 LYS 66 H 0.13 0.32 -0.36 -0.55 8.42 7.95 1j8cA19 LYS 66 HA 0.05 0.15 0.39 -0.75 4.32 4.16 1j8cA19 LYS 66 HB2 0.04 0.10 -0.53 -0.04 1.87 1.44 1j8cA19 LYS 66 HB3 0.05 0.03 0.39 -0.04 1.79 2.22 1j8cA19 LYS 66 HG2 0.02 -0.08 0.03 -0.04 1.46 1.38 1j8cA19 LYS 66 HG3 0.03 -0.07 -0.00 -0.04 1.46 1.37 1j8cA19 LYS 66 HD2 0.02 0.15 0.09 -0.04 1.69 1.91 1j8cA19 LYS 66 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1j8cA19 LYS 66 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 1j8cA19 LYS 66 HE3 0.01 -0.06 -0.00 -0.04 2.99 2.90 1j8cA19 SER 67 H 0.04 0.13 0.03 -0.55 8.46 8.12 1j8cA19 SER 67 HA 0.03 0.13 0.58 -0.75 4.49 4.48 1j8cA19 SER 67 HB2 0.07 0.21 -0.24 -0.04 3.95 3.95 1j8cA19 SER 67 HB3 -0.00 -0.10 -0.14 -0.04 3.93 3.64 1j8cA19 GLN 68 H -0.02 0.22 0.10 -0.55 8.47 8.23 1j8cA19 GLN 68 HA -0.01 0.18 0.63 -0.75 4.36 4.41 1j8cA19 GLN 68 HB2 -0.03 0.02 -0.22 -0.04 2.15 1.88 1j8cA19 GLN 68 HB3 -0.02 -0.24 0.02 -0.04 2.02 1.74 1j8cA19 GLN 68 HG2 -0.01 -0.14 0.09 -0.04 2.40 2.29 1j8cA19 GLN 68 HG3 -0.01 0.39 0.14 -0.04 2.39 2.88 1j8cA19 GLN 68 HE21 -0.01 -0.14 -0.06 -0.04 6.97 6.72 1j8cA19 GLN 68 HE22 -0.01 0.08 -0.08 -0.04 7.69 7.63 1j8cA19 THR 69 H -0.01 -0.07 0.14 -0.55 8.28 7.79 1j8cA19 THR 69 HA -0.02 0.25 0.65 -0.75 4.39 4.51 1j8cA19 THR 69 HB -0.00 -0.07 0.04 -0.04 4.32 4.24 1j8cA19 THR 69 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.13 1j8cA19 ASP 70 H -0.01 0.03 0.18 -0.55 8.40 8.05 1j8cA19 ASP 70 HA -0.00 0.17 0.54 -0.75 4.63 4.59 1j8cA19 ASP 70 HB2 -0.00 -0.01 0.20 -0.04 2.71 2.86 1j8cA19 ASP 70 HB3 -0.00 -0.04 0.17 -0.04 2.70 2.79 1j8cA19 GLN 71 H -0.01 0.06 0.11 -0.55 8.47 8.08 1j8cA19 GLN 71 HA -0.01 0.07 0.37 -0.75 4.36 4.03 1j8cA19 GLN 71 HB2 -0.01 -0.10 0.10 -0.04 2.15 2.11 1j8cA19 GLN 71 HB3 -0.01 0.09 -0.03 -0.04 2.02 2.04 1j8cA19 GLN 71 HG2 -0.00 0.06 0.03 -0.04 2.40 2.45 1j8cA19 GLN 71 HG3 -0.00 -0.09 0.05 -0.04 2.39 2.31 1j8cA19 GLN 71 HE21 -0.00 0.13 -0.02 -0.04 6.97 7.03 1j8cA19 GLN 71 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 1j8cA19 LEU 72 H -0.02 -0.18 -0.69 -0.55 8.37 6.93 1j8cA19 LEU 72 HA -0.05 -0.02 0.23 -0.75 4.35 3.77 1j8cA19 LEU 72 HB2 -0.04 -0.24 -0.27 -0.04 1.64 1.04 1j8cA19 LEU 72 HB3 -0.04 0.15 -0.14 -0.04 1.64 1.57 1j8cA19 LEU 72 HG -0.10 0.07 -0.25 -0.04 1.64 1.32 1j8cA19 LEU 72 HD13 -0.10 -0.02 -0.15 -0.04 0.93 0.62 1j8cA19 LEU 72 HD23 -0.13 0.03 -0.18 -0.04 0.89 0.57 1j8cA19 VAL 73 H -0.03 0.29 0.20 -0.55 8.24 8.15 1j8cA19 VAL 73 HA -0.01 0.15 0.85 -0.75 4.13 4.37 1j8cA19 VAL 73 HB -0.00 0.15 0.11 -0.04 2.12 2.34 1j8cA19 VAL 73 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1j8cA19 VAL 73 HG23 -0.00 -0.03 -0.32 -0.04 0.95 0.56 1j8cA19 LEU 74 H -0.01 0.28 0.05 -0.55 8.37 8.15 1j8cA19 LEU 74 HA -0.03 0.16 0.91 -0.75 4.35 4.63 1j8cA19 LEU 74 HB2 -0.04 0.34 0.20 -0.04 1.64 2.10 1j8cA19 LEU 74 HB3 -0.07 -0.07 -0.10 -0.04 1.64 1.36 1j8cA19 LEU 74 HG -0.07 -0.01 -0.32 -0.04 1.64 1.20 1j8cA19 LEU 74 HD13 -0.05 0.00 -0.09 -0.04 0.93 0.75 1j8cA19 LEU 74 HD23 -0.11 0.01 -0.22 -0.04 0.89 0.53 1j8cA19 ILE 75 H 0.03 0.77 0.13 -0.55 8.25 8.64 1j8cA19 ILE 75 HA 0.05 0.35 0.84 -0.75 4.18 4.67 1j8cA19 ILE 75 HB 0.13 0.02 0.34 -0.04 1.89 2.34 1j8cA19 ILE 75 HG12 0.09 0.05 -0.14 -0.04 1.49 1.45 1j8cA19 ILE 75 HG13 0.08 -0.03 -0.06 -0.04 1.21 1.17 1j8cA19 ILE 75 HG23 0.02 0.01 -0.02 -0.04 0.93 0.91 1j8cA19 ILE 75 HD13 0.03 0.03 -0.18 -0.04 0.88 0.72 1j8cA19 PHE 76 H 0.15 0.16 -0.25 -0.55 8.34 7.85 1j8cA19 PHE 76 HA -0.05 0.07 0.51 -0.75 4.62 4.40 1j8cA19 PHE 76 HB2 -0.08 -0.09 -0.06 -0.04 3.15 2.89 1j8cA19 PHE 76 HB3 -0.12 -0.04 0.01 -0.04 3.06 2.87 1j8cA19 PHE 76 HD2 -0.10 -0.06 -0.05 -0.04 7.28 7.03 1j8cA19 PHE 76 HE2 -0.10 -0.07 -0.36 -0.04 7.38 6.81 1j8cA19 PHE 76 HZ -0.13 -0.17 -0.11 -0.04 7.32 6.87 1j8cA19 ALA 77 H 0.16 0.34 0.24 -0.55 8.40 8.59 1j8cA19 ALA 77 HA 0.04 0.01 0.35 -0.75 4.34 3.99 1j8cA19 ALA 77 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.32 1j8cA19 GLY 78 H 0.02 0.11 -0.21 -0.55 8.43 7.80 1j8cA19 GLY 78 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 1j8cA19 GLY 78 HA3 -0.02 0.13 0.60 -0.51 4.01 4.20 1j8cA19 LYS 79 H -0.06 0.53 -0.66 -0.55 8.42 7.67 1j8cA19 LYS 79 HA 0.00 0.02 0.29 -0.75 4.32 3.88 1j8cA19 LYS 79 HB2 -0.13 0.25 -0.00 -0.04 1.87 1.95 1j8cA19 LYS 79 HB3 -0.03 -0.12 -0.01 -0.04 1.79 1.59 1j8cA19 LYS 79 HG2 -0.14 0.06 0.06 -0.04 1.46 1.40 1j8cA19 LYS 79 HG3 -0.49 0.03 0.04 -0.04 1.46 1.00 1j8cA19 LYS 79 HD2 0.20 -0.03 0.00 -0.04 1.69 1.82 1j8cA19 LYS 79 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 1j8cA19 LYS 79 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 1j8cA19 LYS 79 HE3 0.21 -0.01 0.00 -0.04 2.99 3.15 1j8cA19 ILE 80 H 0.04 0.13 0.04 -0.55 8.25 7.92 1j8cA19 ILE 80 HA 0.04 0.37 0.99 -0.75 4.18 4.82 1j8cA19 ILE 80 HB 0.02 -0.11 0.05 -0.04 1.89 1.81 1j8cA19 ILE 80 HG12 0.02 0.03 0.03 -0.04 1.49 1.53 1j8cA19 ILE 80 HG13 0.03 0.00 0.05 -0.04 1.21 1.25 1j8cA19 ILE 80 HG23 0.02 0.05 -0.10 -0.04 0.93 0.86 1j8cA19 ILE 80 HD13 0.04 -0.03 0.09 -0.04 0.88 0.94 1j8cA19 LEU 81 H 0.06 0.40 -0.01 -0.55 8.37 8.27 1j8cA19 LEU 81 HA 0.06 0.03 0.37 -0.75 4.35 4.05 1j8cA19 LEU 81 HB2 0.00 -0.06 -0.06 -0.04 1.64 1.47 1j8cA19 LEU 81 HB3 -0.07 -0.02 0.17 -0.04 1.64 1.67 1j8cA19 LEU 81 HG 0.23 0.02 -0.00 -0.04 1.64 1.85 1j8cA19 LEU 81 HD13 -0.42 0.03 -0.05 -0.04 0.93 0.44 1j8cA19 LEU 81 HD23 -0.15 0.02 -0.00 -0.04 0.89 0.72 1j8cA19 LYS 82 H 0.02 0.51 0.43 -0.55 8.42 8.82 1j8cA19 LYS 82 HA 0.01 0.20 0.74 -0.75 4.32 4.51 1j8cA19 LYS 82 HB2 0.01 0.01 -0.38 -0.04 1.87 1.47 1j8cA19 LYS 82 HB3 0.01 -0.15 0.08 -0.04 1.79 1.69 1j8cA19 LYS 82 HG2 0.01 -0.08 0.24 -0.04 1.46 1.59 1j8cA19 LYS 82 HG3 0.00 0.12 0.13 -0.04 1.46 1.67 1j8cA19 LYS 82 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 1j8cA19 LYS 82 HD3 0.01 -0.14 0.09 -0.04 1.68 1.59 1j8cA19 LYS 82 HE2 0.01 -0.10 0.07 -0.04 2.99 2.93 1j8cA19 LYS 82 HE3 0.00 0.30 0.02 -0.04 2.99 3.27 1j8cA19 ASP 83 H 0.01 0.25 0.18 -0.55 8.40 8.30 1j8cA19 ASP 83 HA 0.02 -0.03 0.53 -0.75 4.63 4.40 1j8cA19 ASP 83 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 1j8cA19 ASP 83 HB3 0.01 0.05 0.11 -0.04 2.70 2.84 1j8cA19 GLN 84 H 0.01 -0.00 -0.34 -0.55 8.47 7.60 1j8cA19 GLN 84 HA 0.01 0.04 0.36 -0.75 4.36 4.01 1j8cA19 GLN 84 HB2 0.02 -0.05 0.10 -0.04 2.15 2.18 1j8cA19 GLN 84 HB3 0.02 0.04 -0.04 -0.04 2.02 2.00 1j8cA19 GLN 84 HG2 0.01 -0.03 0.05 -0.04 2.40 2.39 1j8cA19 GLN 84 HG3 0.01 0.02 0.04 -0.04 2.39 2.42 1j8cA19 GLN 84 HE21 0.01 -0.02 0.05 -0.04 6.97 6.97 1j8cA19 GLN 84 HE22 0.00 0.01 0.06 -0.04 7.69 7.72 1j8cA19 ASP 85 H 0.02 0.25 -0.41 -0.55 8.40 7.71 1j8cA19 ASP 85 HA 0.01 0.18 0.70 -0.75 4.63 4.76 1j8cA19 ASP 85 HB2 0.03 -0.03 -0.32 -0.04 2.71 2.35 1j8cA19 ASP 85 HB3 0.04 -0.00 -0.08 -0.04 2.70 2.62 1j8cA19 THR 86 H 0.01 0.17 0.17 -0.55 8.28 8.08 1j8cA19 THR 86 HA 0.01 0.13 0.91 -0.75 4.39 4.68 1j8cA19 THR 86 HB 0.01 -0.01 0.10 -0.04 4.32 4.39 1j8cA19 THR 86 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 1j8cA19 LEU 87 H -0.00 0.31 0.19 -0.55 8.37 8.32 1j8cA19 LEU 87 HA 0.04 -0.09 0.57 -0.75 4.35 4.11 1j8cA19 LEU 87 HB2 -0.03 0.19 0.17 -0.04 1.64 1.93 1j8cA19 LEU 87 HB3 -0.02 0.07 -0.06 -0.04 1.64 1.60 1j8cA19 LEU 87 HG -0.15 -0.07 -0.13 -0.04 1.64 1.25 1j8cA19 LEU 87 HD13 -0.17 -0.03 -0.04 -0.04 0.93 0.65 1j8cA19 LEU 87 HD23 -0.53 0.05 -0.10 -0.04 0.89 0.27 1j8cA19 ILE 88 H 0.03 0.06 -0.18 -0.55 8.25 7.60 1j8cA19 ILE 88 HA 0.04 0.13 0.37 -0.75 4.18 3.96 1j8cA19 ILE 88 HB 0.01 -0.06 -0.05 -0.04 1.89 1.75 1j8cA19 ILE 88 HG12 0.02 -0.02 -0.13 -0.04 1.49 1.31 1j8cA19 ILE 88 HG13 0.02 -0.02 0.12 -0.04 1.21 1.30 1j8cA19 ILE 88 HG23 0.00 0.01 -0.01 -0.04 0.93 0.89 1j8cA19 ILE 88 HD13 0.02 -0.04 -0.01 -0.04 0.88 0.80 1j8cA19 GLN 89 H 0.05 0.09 -0.61 -0.55 8.47 7.45 1j8cA19 GLN 89 HA 0.00 0.21 0.79 -0.75 4.36 4.61 1j8cA19 GLN 89 HB2 -0.01 -0.07 0.01 -0.04 2.15 2.03 1j8cA19 GLN 89 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.02 1j8cA19 GLN 89 HG2 -0.12 -0.03 0.05 -0.04 2.40 2.26 1j8cA19 GLN 89 HG3 -0.17 0.07 0.20 -0.04 2.39 2.44 1j8cA19 GLN 89 HE21 -0.08 0.04 0.07 -0.04 6.97 6.96 1j8cA19 GLN 89 HE22 -0.05 -0.01 0.03 -0.04 7.69 7.62 1j8cA19 HIS 90 H 0.16 0.02 -0.06 -0.55 8.41 7.98 1j8cA19 HIS 90 HA -0.03 0.11 0.35 -0.75 4.63 4.30 1j8cA19 HIS 90 HB2 -0.01 -0.12 -0.64 -0.04 3.26 2.45 1j8cA19 HIS 90 HB3 -0.05 -0.08 -0.18 -0.04 3.20 2.85 1j8cA19 HIS 90 HD2 -0.07 -0.10 -0.03 -0.04 6.97 6.73 1j8cA19 HIS 90 HE1 -0.08 -0.04 0.04 -0.04 7.75 7.63 1j8cA19 GLY 91 H 0.14 0.15 0.23 -0.55 8.43 8.41 1j8cA19 GLY 91 HA2 0.27 0.01 0.35 -0.51 4.01 4.12 1j8cA19 GLY 91 HA3 0.04 -0.08 0.30 -0.51 4.01 3.76 1j8cA19 ILE 92 H 0.20 0.47 -0.01 -0.55 8.25 8.36 1j8cA19 ILE 92 HA 0.27 0.12 0.76 -0.75 4.18 4.58 1j8cA19 ILE 92 HB 0.10 0.07 -0.21 -0.04 1.89 1.81 1j8cA19 ILE 92 HG12 0.00 -0.22 -0.26 -0.04 1.49 0.97 1j8cA19 ILE 92 HG13 -0.04 0.06 -0.23 -0.04 1.21 0.97 1j8cA19 ILE 92 HG23 0.06 -0.06 -0.06 -0.04 0.93 0.82 1j8cA19 ILE 92 HD13 -0.17 0.01 -0.29 -0.04 0.88 0.39 1j8cA19 HIS 93 H 0.23 -0.13 0.15 -0.55 8.41 8.11 1j8cA19 HIS 93 HA 0.06 0.23 0.71 -0.75 4.63 4.88 1j8cA19 HIS 93 HB2 0.15 -0.09 -0.13 -0.04 3.26 3.15 1j8cA19 HIS 93 HB3 0.06 0.03 -0.08 -0.04 3.20 3.18 1j8cA19 HIS 93 HD2 0.01 -0.03 -0.05 -0.04 6.97 6.85 1j8cA19 HIS 93 HE1 0.09 0.04 -0.12 -0.04 7.75 7.72 1j8cA19 ASP 94 H 0.18 -0.10 0.18 -0.55 8.40 8.12 1j8cA19 ASP 94 HA 0.06 0.03 0.42 -0.75 4.63 4.40 1j8cA19 ASP 94 HB2 0.05 -0.00 0.22 -0.04 2.71 2.93 1j8cA19 ASP 94 HB3 0.05 0.30 0.06 -0.04 2.70 3.07 1j8cA19 GLY 95 H 0.09 -0.04 0.30 -0.55 8.43 8.24 1j8cA19 GLY 95 HA2 0.05 0.06 0.24 -0.51 4.01 3.85 1j8cA19 GLY 95 HA3 0.05 0.21 0.92 -0.51 4.01 4.68 1j8cA19 LEU 96 H 0.02 0.10 0.30 -0.55 8.37 8.25 1j8cA19 LEU 96 HA 0.04 0.26 0.88 -0.75 4.35 4.78 1j8cA19 LEU 96 HB2 0.12 -0.08 0.11 -0.04 1.64 1.75 1j8cA19 LEU 96 HB3 0.11 0.12 0.09 -0.04 1.64 1.92 1j8cA19 LEU 96 HG 0.12 0.12 -0.06 -0.04 1.64 1.78 1j8cA19 LEU 96 HD13 0.20 -0.02 -0.24 -0.04 0.93 0.83 1j8cA19 LEU 96 HD23 0.21 0.03 -0.05 -0.04 0.89 1.04 1j8cA19 THR 97 H -0.02 0.17 0.19 -0.55 8.28 8.06 1j8cA19 THR 97 HA -0.10 0.29 1.00 -0.75 4.39 4.83 1j8cA19 THR 97 HB -0.01 -0.01 0.06 -0.04 4.32 4.31 1j8cA19 THR 97 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.14 1j8cA19 VAL 98 H -0.13 0.44 0.28 -0.55 8.24 8.28 1j8cA19 VAL 98 HA -0.11 0.14 0.85 -0.75 4.13 4.26 1j8cA19 VAL 98 HB -0.66 0.07 -0.26 -0.04 2.12 1.22 1j8cA19 VAL 98 HG13 -0.20 0.00 -0.02 -0.04 0.97 0.71 1j8cA19 VAL 98 HG23 -0.09 0.01 -0.45 -0.04 0.95 0.38 1j8cA19 HIS 99 H 0.08 0.38 0.22 -0.55 8.41 8.54 1j8cA19 HIS 99 HA -0.04 0.12 0.78 -0.75 4.63 4.74 1j8cA19 HIS 99 HB2 -0.02 -0.03 0.13 -0.04 3.26 3.31 1j8cA19 HIS 99 HB3 -0.02 -0.02 0.29 -0.04 3.20 3.41 1j8cA19 HIS 99 HD2 -0.01 -0.04 0.00 -0.04 6.97 6.88 1j8cA19 HIS 99 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.64 1j8cA19 LEU 100 H -0.32 0.44 0.37 -0.55 8.37 8.30 1j8cA19 LEU 100 HA -0.10 0.01 0.68 -0.75 4.35 4.19 1j8cA19 LEU 100 HB2 -0.19 0.02 0.15 -0.04 1.64 1.57 1j8cA19 LEU 100 HB3 -0.24 -0.02 0.24 -0.04 1.64 1.58 1j8cA19 LEU 100 HG -0.13 0.11 -0.01 -0.04 1.64 1.57 1j8cA19 LEU 100 HD13 -0.27 -0.01 -0.15 -0.04 0.93 0.46 1j8cA19 LEU 100 HD23 -0.18 -0.04 -0.15 -0.04 0.89 0.49 1j8cA19 VAL 101 H -0.05 0.67 0.30 -0.55 8.24 8.61 1j8cA19 VAL 101 HA -0.03 0.00 0.54 -0.75 4.13 3.89 1j8cA19 VAL 101 HB 0.19 0.16 -0.29 -0.04 2.12 2.14 1j8cA19 VAL 101 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.87 1j8cA19 VAL 101 HG23 0.06 -0.02 -0.10 -0.04 0.95 0.85 1j8cA19 ILE 102 H -0.02 0.12 0.10 -0.55 8.25 7.90 1j8cA19 ILE 102 HA -0.02 0.16 0.52 -0.75 4.18 4.08 1j8cA19 ILE 102 HB -0.02 -0.01 -0.13 -0.04 1.89 1.69 1j8cA19 ILE 102 HG12 -0.01 -0.00 0.02 -0.04 1.49 1.45 1j8cA19 ILE 102 HG13 -0.01 -0.05 0.18 -0.04 1.21 1.29 1j8cA19 ILE 102 HG23 -0.04 -0.03 -0.08 -0.04 0.93 0.74 1j8cA19 ILE 102 HD13 -0.00 0.06 -0.18 -0.04 0.88 0.72 1j8cA19 LYS 103 H -0.01 0.52 0.23 -0.55 8.42 8.61 1j8cA19 LYS 103 HA 0.00 0.21 0.57 -0.75 4.32 4.34 1j8cA19 LYS 103 HB2 0.00 0.09 0.05 -0.04 1.87 1.97 1j8cA19 LYS 103 HB3 0.00 -0.03 0.10 -0.04 1.79 1.82 1j8cA19 LYS 103 HG2 0.00 -0.03 0.02 -0.04 1.46 1.42 1j8cA19 LYS 103 HG3 0.00 0.04 -0.01 -0.04 1.46 1.45 1j8cA19 LYS 103 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 1j8cA19 LYS 103 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1j8cA19 LYS 103 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1j8cA19 LYS 103 HE3 0.01 0.05 -0.13 -0.04 2.99 2.88