============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 15 1.040 1.855 12.319 -12.418 -99.200 -91.000 TRP6 15 1.020 -0.480 12.035 -12.236 -99.200 -91.000 HIS 20 0.900 9.951 22.944 -10.895 -99.200 -91.000 HIS 44 0.900 -2.145 7.491 -22.683 -99.200 -91.000 HIS 59 0.900 1.300 -19.237 -22.341 -99.200 -91.000 PHE 64 1.000 6.702 -9.158 -24.834 -99.200 -91.000 TYR 72 0.840 10.201 -13.471 -34.004 -99.200 -91.000 HIS 73 0.900 7.423 -13.580 -25.529 -99.200 -91.000 HIS 78 0.900 5.424 -17.829 -23.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqjA13 GLY 1 HA2 -0.00 -0.02 0.14 -0.51 4.01 3.62 2gqjA13 GLY 1 HA3 -0.00 -0.10 0.20 -0.51 4.01 3.60 2gqjA13 SER 2 H -0.00 0.13 -0.00 -0.55 8.46 8.04 2gqjA13 SER 2 HA -0.00 0.05 0.49 -0.75 4.49 4.27 2gqjA13 SER 2 HB2 -0.00 0.18 -0.24 -0.04 3.95 3.85 2gqjA13 SER 2 HB3 -0.00 -0.07 -0.02 -0.04 3.93 3.80 2gqjA13 SER 3 H -0.00 0.17 0.12 -0.55 8.46 8.20 2gqjA13 SER 3 HA -0.00 0.09 0.81 -0.75 4.49 4.63 2gqjA13 SER 3 HB2 -0.00 0.06 0.08 -0.04 3.95 4.04 2gqjA13 SER 3 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.93 2gqjA13 GLY 4 H -0.00 0.09 0.14 -0.55 8.43 8.11 2gqjA13 GLY 4 HA2 -0.00 0.21 0.80 -0.51 4.01 4.50 2gqjA13 GLY 4 HA3 -0.00 0.01 0.34 -0.51 4.01 3.84 2gqjA13 SER 5 H -0.01 0.20 0.18 -0.55 8.46 8.28 2gqjA13 SER 5 HA -0.01 0.19 0.90 -0.75 4.49 4.82 2gqjA13 SER 5 HB2 -0.01 0.03 -0.14 -0.04 3.95 3.79 2gqjA13 SER 5 HB3 -0.01 -0.03 -0.00 -0.04 3.93 3.85 2gqjA13 SER 6 H -0.01 0.30 0.19 -0.55 8.46 8.40 2gqjA13 SER 6 HA -0.01 0.11 0.64 -0.75 4.49 4.47 2gqjA13 SER 6 HB2 -0.01 0.02 -0.06 -0.04 3.95 3.86 2gqjA13 SER 6 HB3 -0.01 -0.05 0.08 -0.04 3.93 3.92 2gqjA13 GLY 7 H -0.01 0.09 0.10 -0.55 8.43 8.07 2gqjA13 GLY 7 HA2 -0.01 0.03 0.36 -0.51 4.01 3.88 2gqjA13 GLY 7 HA3 -0.01 0.21 0.96 -0.51 4.01 4.66 2gqjA13 PRO 8 HA -0.02 0.08 0.42 -0.51 4.44 4.40 2gqjA13 PRO 8 HB2 -0.03 -0.06 -0.02 -0.04 2.28 2.14 2gqjA13 PRO 8 HB3 -0.02 0.05 0.10 -0.04 2.02 2.10 2gqjA13 PRO 8 HG2 -0.02 0.06 -0.01 -0.04 2.03 2.02 2gqjA13 PRO 8 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 2gqjA13 PRO 8 HD2 -0.01 0.14 0.22 -0.04 3.68 3.99 2gqjA13 PRO 8 HD3 -0.01 -0.01 0.21 -0.04 3.65 3.80 2gqjA13 GLY 9 H -0.03 0.07 0.16 -0.55 8.43 8.08 2gqjA13 GLY 9 HA2 -0.02 0.18 0.52 -0.51 4.01 4.18 2gqjA13 GLY 9 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.80 2gqjA13 GLY 10 H -0.04 0.05 0.06 -0.55 8.43 7.95 2gqjA13 GLY 10 HA2 -0.02 0.09 0.23 -0.51 4.01 3.79 2gqjA13 GLY 10 HA3 -0.01 0.26 0.83 -0.51 4.01 4.59 2gqjA13 PRO 11 HA -0.16 0.09 0.45 -0.51 4.44 4.31 2gqjA13 PRO 11 HB2 0.09 0.04 0.11 -0.04 2.28 2.48 2gqjA13 PRO 11 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 2gqjA13 PRO 11 HG2 0.07 0.05 -0.00 -0.04 2.03 2.11 2gqjA13 PRO 11 HG3 0.04 0.08 0.07 -0.04 2.03 2.18 2gqjA13 PRO 11 HD2 0.01 0.18 0.20 -0.04 3.68 4.04 2gqjA13 PRO 11 HD3 -0.00 0.15 0.16 -0.04 3.65 3.92 2gqjA13 GLU 12 H -0.01 0.10 -0.97 -0.55 8.60 7.18 2gqjA13 GLU 12 HA 0.15 0.17 0.86 -0.75 4.29 4.72 2gqjA13 GLU 12 HB2 0.07 0.08 0.05 -0.04 2.09 2.25 2gqjA13 GLU 12 HB3 0.15 0.00 0.10 -0.04 1.99 2.20 2gqjA13 GLU 12 HG2 0.24 0.07 -0.09 -0.04 2.34 2.52 2gqjA13 GLU 12 HG3 0.15 -0.11 -0.37 -0.04 2.34 1.96 2gqjA13 GLU 13 H -0.18 0.22 -0.22 -0.55 8.60 7.87 2gqjA13 GLU 13 HA -0.03 0.24 0.77 -0.75 4.29 4.52 2gqjA13 GLU 13 HB2 -0.14 -0.00 0.19 -0.04 2.09 2.09 2gqjA13 GLU 13 HB3 -0.08 0.07 0.02 -0.04 1.99 1.96 2gqjA13 GLU 13 HG2 -0.05 0.05 0.04 -0.04 2.34 2.34 2gqjA13 GLU 13 HG3 -0.06 0.08 -0.06 -0.04 2.34 2.26 2gqjA13 GLN 14 H -0.26 0.16 0.12 -0.55 8.47 7.95 2gqjA13 GLN 14 HA -0.03 0.17 0.50 -0.75 4.36 4.24 2gqjA13 GLN 14 HB2 -0.21 -0.00 0.13 -0.04 2.15 2.02 2gqjA13 GLN 14 HB3 -0.31 0.05 -0.01 -0.04 2.02 1.71 2gqjA13 GLN 14 HG2 -0.04 0.05 0.01 -0.04 2.40 2.37 2gqjA13 GLN 14 HG3 0.00 0.02 0.10 -0.04 2.39 2.46 2gqjA13 GLN 14 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2gqjA13 GLN 14 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.65 2gqjA13 TRP 15 H -0.09 -0.02 -0.28 -0.55 7.97 7.03 2gqjA13 TRP 15 HA 0.01 0.21 0.57 -0.75 4.62 4.65 2gqjA13 TRP 15 HB2 0.01 -0.06 0.06 -0.04 3.23 3.20 2gqjA13 TRP 15 HB3 0.01 0.12 0.06 -0.04 3.23 3.38 2gqjA13 TRP 15 HD1 0.01 0.07 -0.15 -0.04 7.22 7.10 2gqjA13 TRP 15 HE1 0.01 0.03 -0.03 -0.04 10.20 10.16 2gqjA13 TRP 15 HE3 0.01 -0.02 0.09 -0.04 7.59 7.62 2gqjA13 TRP 15 HZ2 0.01 0.00 0.01 -0.04 7.44 7.42 2gqjA13 TRP 15 HZ3 0.01 -0.04 0.04 -0.04 7.13 7.10 2gqjA13 TRP 15 HH2 0.01 -0.02 0.02 -0.04 7.19 7.17 2gqjA13 GLN 16 H 0.15 -0.00 -0.60 -0.55 8.47 7.47 2gqjA13 GLN 16 HA 0.13 0.15 0.62 -0.75 4.36 4.50 2gqjA13 GLN 16 HB2 0.10 0.02 0.11 -0.04 2.15 2.33 2gqjA13 GLN 16 HB3 0.05 0.11 0.16 -0.04 2.02 2.30 2gqjA13 GLN 16 HG2 0.07 -0.04 0.04 -0.04 2.40 2.42 2gqjA13 GLN 16 HG3 0.03 0.02 0.01 -0.04 2.39 2.42 2gqjA13 GLN 16 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 2gqjA13 GLN 16 HE22 -0.18 0.03 -0.10 -0.04 7.69 7.40 2gqjA13 ARG 17 H 0.09 0.54 -0.05 -0.55 8.46 8.49 2gqjA13 ARG 17 HA 0.27 0.05 0.32 -0.75 4.34 4.22 2gqjA13 ARG 17 HB2 0.12 -0.00 0.07 -0.04 1.90 2.04 2gqjA13 ARG 17 HB3 0.06 0.18 0.18 -0.04 1.80 2.17 2gqjA13 ARG 17 HG2 0.06 -0.02 0.10 -0.04 1.67 1.77 2gqjA13 ARG 17 HG3 0.08 0.04 -0.31 -0.04 1.67 1.44 2gqjA13 ARG 17 HD2 0.05 -0.00 -0.05 -0.04 3.22 3.17 2gqjA13 ARG 17 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.13 2gqjA13 ALA 18 H 0.13 0.12 -0.89 -0.55 8.40 7.21 2gqjA13 ALA 18 HA 0.02 0.11 0.58 -0.75 4.34 4.30 2gqjA13 ALA 18 HB3 0.07 0.05 -0.04 -0.04 1.41 1.44 2gqjA13 ILE 19 H 0.12 0.25 -0.30 -0.55 8.25 7.76 2gqjA13 ILE 19 HA 0.05 -0.02 0.02 -0.75 4.18 3.48 2gqjA13 ILE 19 HB 0.11 0.04 0.24 -0.04 1.89 2.24 2gqjA13 ILE 19 HG12 0.04 -0.10 0.14 -0.04 1.49 1.53 2gqjA13 ILE 19 HG13 0.09 0.23 0.16 -0.04 1.21 1.64 2gqjA13 ILE 19 HG23 0.06 0.04 -0.09 -0.04 0.93 0.90 2gqjA13 ILE 19 HD13 0.07 -0.01 -0.00 -0.04 0.88 0.90 2gqjA13 HIS 20 H 0.23 0.38 -0.22 -0.55 8.41 8.24 2gqjA13 HIS 20 HA 0.01 0.17 0.56 -0.75 4.63 4.62 2gqjA13 HIS 20 HB2 0.01 -0.01 0.03 -0.04 3.26 3.25 2gqjA13 HIS 20 HB3 0.02 -0.05 -0.02 -0.04 3.20 3.11 2gqjA13 HIS 20 HD2 0.02 -0.04 0.04 -0.04 6.97 6.94 2gqjA13 HIS 20 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.62 2gqjA13 GLU 21 H -0.18 0.02 -0.49 -0.55 8.60 7.41 2gqjA13 GLU 21 HA -0.43 0.08 0.54 -0.75 4.29 3.72 2gqjA13 GLU 21 HB2 -0.12 -0.02 0.31 -0.04 2.09 2.21 2gqjA13 GLU 21 HB3 -0.12 -0.05 -0.01 -0.04 1.99 1.76 2gqjA13 GLU 21 HG2 -0.65 -0.04 0.04 -0.04 2.34 1.64 2gqjA13 GLU 21 HG3 -0.07 -0.07 0.03 -0.04 2.34 2.19 2gqjA13 ARG 22 H -0.06 0.43 -0.04 -0.55 8.46 8.24 2gqjA13 ARG 22 HA -0.04 0.16 0.84 -0.75 4.34 4.55 2gqjA13 ARG 22 HB2 -0.01 0.01 0.20 -0.04 1.90 2.05 2gqjA13 ARG 22 HB3 -0.01 -0.03 0.04 -0.04 1.80 1.75 2gqjA13 ARG 22 HG2 -0.02 0.00 -0.01 -0.04 1.67 1.60 2gqjA13 ARG 22 HG3 -0.03 -0.05 -0.17 -0.04 1.67 1.38 2gqjA13 ARG 22 HD2 0.00 -0.01 0.03 -0.04 3.22 3.19 2gqjA13 ARG 22 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.19 2gqjA13 GLY 23 H -0.00 0.19 0.06 -0.55 8.43 8.13 2gqjA13 GLY 23 HA2 0.00 0.17 0.51 -0.51 4.01 4.18 2gqjA13 GLY 23 HA3 -0.00 -0.05 0.35 -0.51 4.01 3.80 2gqjA13 GLU 24 H -0.00 0.18 0.18 -0.55 8.60 8.41 2gqjA13 GLU 24 HA 0.01 0.19 0.82 -0.75 4.29 4.55 2gqjA13 GLU 24 HB2 -0.02 0.00 -0.10 -0.04 2.09 1.93 2gqjA13 GLU 24 HB3 -0.01 0.11 -0.11 -0.04 1.99 1.94 2gqjA13 GLU 24 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 2gqjA13 GLU 24 HG3 -0.03 -0.09 -0.18 -0.04 2.34 2.01 2gqjA13 ALA 25 H -0.01 0.27 0.05 -0.55 8.40 8.16 2gqjA13 ALA 25 HA 0.00 0.16 0.82 -0.75 4.34 4.57 2gqjA13 ALA 25 HB3 0.04 0.05 0.17 -0.04 1.41 1.62 2gqjA13 VAL 26 H -0.04 0.27 -0.07 -0.55 8.24 7.84 2gqjA13 VAL 26 HA -0.12 -0.02 0.31 -0.75 4.13 3.55 2gqjA13 VAL 26 HB -0.08 -0.13 -0.14 -0.04 2.12 1.73 2gqjA13 VAL 26 HG13 -0.05 0.05 -0.08 -0.04 0.97 0.84 2gqjA13 VAL 26 HG23 -0.04 0.04 -0.08 -0.04 0.95 0.83 2gqjA13 CYS 27 H -0.17 0.01 0.00 -0.55 8.50 7.79 2gqjA13 CYS 27 HA -0.17 0.19 0.37 -0.75 4.58 4.21 2gqjA13 CYS 27 HB2 -0.25 0.12 0.08 -0.04 2.97 2.89 2gqjA13 CYS 27 HB3 -0.09 -0.37 0.21 -0.04 2.97 2.68 2gqjA13 PRO 28 HA 0.01 0.18 0.37 -0.51 4.44 4.49 2gqjA13 PRO 28 HB2 0.06 0.04 0.08 -0.04 2.28 2.43 2gqjA13 PRO 28 HB3 0.08 0.06 0.11 -0.04 2.02 2.23 2gqjA13 PRO 28 HG2 0.05 0.00 -0.01 -0.04 2.03 2.03 2gqjA13 PRO 28 HG3 0.11 0.05 0.05 -0.04 2.03 2.20 2gqjA13 PRO 28 HD2 -0.09 -0.02 0.21 -0.04 3.68 3.74 2gqjA13 PRO 28 HD3 -0.17 0.24 0.11 -0.04 3.65 3.78 2gqjA13 THR 29 H 0.01 -0.21 -0.87 -0.55 8.28 6.66 2gqjA13 THR 29 HA 0.02 0.28 0.83 -0.75 4.39 4.77 2gqjA13 THR 29 HB 0.06 -0.21 0.09 -0.04 4.32 4.22 2gqjA13 THR 29 HG23 0.02 0.03 -0.17 -0.04 1.22 1.06 2gqjA13 CYS 30 H 0.05 -0.08 0.07 -0.55 8.50 7.99 2gqjA13 CYS 30 HA 0.01 0.28 0.79 -0.75 4.58 4.91 2gqjA13 CYS 30 HB2 0.03 0.06 -0.01 -0.04 2.97 3.00 2gqjA13 CYS 30 HB3 0.04 0.04 0.01 -0.04 2.97 3.02 2gqjA13 ASN 31 H -0.02 -0.16 -0.01 -0.55 8.53 7.79 2gqjA13 ASN 31 HA -0.06 0.03 0.14 -0.75 4.76 4.11 2gqjA13 ASN 31 HB2 -0.02 0.23 0.24 -0.04 2.88 3.28 2gqjA13 ASN 31 HB3 -0.03 -0.07 0.10 -0.04 2.79 2.74 2gqjA13 ASN 31 HD21 -0.01 0.09 -0.29 -0.04 7.03 6.78 2gqjA13 ASN 31 HD22 -0.01 0.03 -0.27 -0.04 7.74 7.46 2gqjA13 VAL 32 H -0.13 -0.03 -0.07 -0.55 8.24 7.47 2gqjA13 VAL 32 HA -0.09 0.21 0.75 -0.75 4.13 4.24 2gqjA13 VAL 32 HB -0.05 0.00 -0.03 -0.04 2.12 2.00 2gqjA13 VAL 32 HG13 -0.02 0.07 -0.31 -0.04 0.97 0.66 2gqjA13 VAL 32 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.88 2gqjA13 VAL 33 H -0.14 0.38 0.10 -0.55 8.24 8.03 2gqjA13 VAL 33 HA -0.25 0.14 0.50 -0.75 4.13 3.76 2gqjA13 VAL 33 HB -0.20 -0.19 0.06 -0.04 2.12 1.75 2gqjA13 VAL 33 HG13 -0.68 0.10 0.02 -0.04 0.97 0.37 2gqjA13 VAL 33 HG23 -0.24 0.06 -0.17 -0.04 0.95 0.55 2gqjA13 THR 34 H -0.11 0.01 0.09 -0.55 8.28 7.72 2gqjA13 THR 34 HA -0.05 0.16 0.36 -0.75 4.39 4.11 2gqjA13 THR 34 HB -0.06 -0.30 0.12 -0.04 4.32 4.04 2gqjA13 THR 34 HG23 -0.03 0.00 0.15 -0.04 1.22 1.31 2gqjA13 ARG 35 H -0.03 0.14 0.20 -0.55 8.46 8.21 2gqjA13 ARG 35 HA -0.03 0.20 0.42 -0.75 4.34 4.18 2gqjA13 ARG 35 HB2 -0.02 -0.08 0.13 -0.04 1.90 1.89 2gqjA13 ARG 35 HB3 -0.02 0.11 0.05 -0.04 1.80 1.90 2gqjA13 ARG 35 HG2 -0.02 0.09 0.06 -0.04 1.67 1.76 2gqjA13 ARG 35 HG3 -0.02 -0.09 0.12 -0.04 1.67 1.64 2gqjA13 ARG 35 HD2 -0.01 -0.05 0.06 -0.04 3.22 3.17 2gqjA13 ARG 35 HD3 -0.01 0.06 0.03 -0.04 3.22 3.26 2gqjA13 LYS 36 H -0.03 -0.09 -0.16 -0.55 8.42 7.59 2gqjA13 LYS 36 HA -0.01 0.30 0.56 -0.75 4.32 4.41 2gqjA13 LYS 36 HB2 -0.02 -0.19 0.09 -0.04 1.87 1.71 2gqjA13 LYS 36 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.75 2gqjA13 LYS 36 HG2 -0.00 0.14 0.02 -0.04 1.46 1.58 2gqjA13 LYS 36 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2gqjA13 LYS 36 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 2gqjA13 LYS 36 HD3 0.00 0.10 0.00 -0.04 1.68 1.74 2gqjA13 LYS 36 HE2 -0.01 -0.17 0.05 -0.04 2.99 2.82 2gqjA13 LYS 36 HE3 -0.00 0.05 0.02 -0.04 2.99 3.02 2gqjA13 THR 37 H -0.06 -0.11 -0.44 -0.55 8.28 7.12 2gqjA13 THR 37 HA -0.12 -0.23 0.19 -0.75 4.39 3.49 2gqjA13 THR 37 HB -0.15 0.05 0.00 -0.04 4.32 4.18 2gqjA13 THR 37 HG23 -0.08 -0.03 -0.47 -0.04 1.22 0.60 2gqjA13 LEU 38 H -0.05 -0.22 -0.20 -0.55 8.37 7.35 2gqjA13 LEU 38 HA -0.02 0.34 0.89 -0.75 4.35 4.81 2gqjA13 LEU 38 HB2 0.01 0.13 -0.19 -0.04 1.64 1.55 2gqjA13 LEU 38 HB3 0.01 -0.09 -0.00 -0.04 1.64 1.52 2gqjA13 LEU 38 HG 0.04 0.03 -0.05 -0.04 1.64 1.63 2gqjA13 LEU 38 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 2gqjA13 LEU 38 HD23 0.08 0.04 -0.04 -0.04 0.89 0.93 2gqjA13 VAL 39 H -0.02 -0.02 0.13 -0.55 8.24 7.78 2gqjA13 VAL 39 HA 0.01 0.28 0.68 -0.75 4.13 4.35 2gqjA13 VAL 39 HB 0.00 0.10 0.04 -0.04 2.12 2.23 2gqjA13 VAL 39 HG13 0.01 0.04 0.01 -0.04 0.97 1.00 2gqjA13 VAL 39 HG23 -0.01 -0.01 0.12 -0.04 0.95 1.01 2gqjA13 GLY 40 H -0.03 0.01 0.12 -0.55 8.43 7.99 2gqjA13 GLY 40 HA2 -0.01 0.19 0.48 -0.51 4.01 4.16 2gqjA13 GLY 40 HA3 -0.03 0.04 0.34 -0.51 4.01 3.85 2gqjA13 LEU 41 H -0.11 -0.03 -0.39 -0.55 8.37 7.30 2gqjA13 LEU 41 HA -0.18 0.02 0.27 -0.75 4.35 3.71 2gqjA13 LEU 41 HB2 -0.25 -0.03 -0.11 -0.04 1.64 1.21 2gqjA13 LEU 41 HB3 -0.28 0.08 -0.39 -0.04 1.64 1.01 2gqjA13 LEU 41 HG -0.64 -0.06 -0.20 -0.04 1.64 0.71 2gqjA13 LEU 41 HD13 -0.36 -0.02 -0.05 -0.04 0.93 0.46 2gqjA13 LEU 41 HD23 -1.11 0.10 -0.03 -0.04 0.89 -0.20 2gqjA13 LYS 42 H -0.09 0.17 -0.86 -0.55 8.42 7.09 2gqjA13 LYS 42 HA -0.09 0.14 0.67 -0.75 4.32 4.28 2gqjA13 LYS 42 HB2 0.01 0.14 0.15 -0.04 1.87 2.13 2gqjA13 LYS 42 HB3 0.05 0.01 0.02 -0.04 1.79 1.83 2gqjA13 LYS 42 HG2 0.14 0.00 0.01 -0.04 1.46 1.57 2gqjA13 LYS 42 HG3 -0.09 -0.00 -0.07 -0.04 1.46 1.26 2gqjA13 LYS 42 HD2 0.23 0.02 0.02 -0.04 1.69 1.92 2gqjA13 LYS 42 HD3 0.08 0.01 0.09 -0.04 1.68 1.82 2gqjA13 LYS 42 HE2 0.12 -0.01 0.02 -0.04 2.99 3.08 2gqjA13 LYS 42 HE3 0.11 -0.02 0.02 -0.04 2.99 3.06 2gqjA13 LYS 43 H -0.00 0.30 0.11 -0.55 8.42 8.27 2gqjA13 LYS 43 HA 0.01 0.10 0.47 -0.75 4.32 4.14 2gqjA13 LYS 43 HB2 0.01 -0.06 0.16 -0.04 1.87 1.95 2gqjA13 LYS 43 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 2gqjA13 LYS 43 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 2gqjA13 LYS 43 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 2gqjA13 LYS 43 HD2 0.01 -0.02 0.10 -0.04 1.69 1.75 2gqjA13 LYS 43 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2gqjA13 LYS 43 HE2 0.02 0.03 0.02 -0.04 2.99 3.01 2gqjA13 LYS 43 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 2gqjA13 HIS 44 H 0.06 0.36 -0.54 -0.55 8.41 7.75 2gqjA13 HIS 44 HA -0.03 0.16 0.75 -0.75 4.63 4.75 2gqjA13 HIS 44 HB2 -0.05 -0.06 0.02 -0.04 3.26 3.13 2gqjA13 HIS 44 HB3 -0.08 0.04 0.01 -0.04 3.20 3.12 2gqjA13 HIS 44 HD2 -0.07 0.02 -0.23 -0.04 6.97 6.64 2gqjA13 HIS 44 HE1 -0.03 0.02 0.05 -0.04 7.75 7.76 2gqjA13 MET 45 H 0.05 0.32 -0.12 -0.55 8.47 8.17 2gqjA13 MET 45 HA -0.02 -0.03 0.52 -0.75 4.52 4.24 2gqjA13 MET 45 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 2gqjA13 MET 45 HB3 -0.03 0.23 0.28 -0.04 2.03 2.47 2gqjA13 MET 45 HG2 -0.01 0.15 0.31 -0.04 2.63 3.03 2gqjA13 MET 45 HG3 0.03 0.02 -0.26 -0.04 2.56 2.30 2gqjA13 MET 45 HE3 -0.40 0.06 0.01 -0.04 2.10 1.73 2gqjA13 GLU 46 H -0.01 0.43 -0.19 -0.55 8.60 8.28 2gqjA13 GLU 46 HA 0.00 0.05 0.34 -0.75 4.29 3.93 2gqjA13 GLU 46 HB2 -0.01 0.02 -0.04 -0.04 2.09 2.02 2gqjA13 GLU 46 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 2gqjA13 GLU 46 HG2 -0.00 0.04 0.02 -0.04 2.34 2.35 2gqjA13 GLU 46 HG3 -0.03 -0.10 -0.14 -0.04 2.34 2.02 2gqjA13 VAL 47 H -0.09 0.16 -0.51 -0.55 8.24 7.26 2gqjA13 VAL 47 HA -0.05 0.18 0.83 -0.75 4.13 4.34 2gqjA13 VAL 47 HB -0.06 -0.02 0.05 -0.04 2.12 2.05 2gqjA13 VAL 47 HG13 -0.04 0.02 -0.05 -0.04 0.97 0.86 2gqjA13 VAL 47 HG23 -0.14 0.03 0.00 -0.04 0.95 0.79 2gqjA13 CYS 48 H -0.20 0.39 0.01 -0.55 8.50 8.15 2gqjA13 CYS 48 HA -0.21 -0.01 0.40 -0.75 4.58 4.01 2gqjA13 CYS 48 HB2 -0.40 0.17 0.11 -0.04 2.97 2.81 2gqjA13 CYS 48 HB3 -0.07 0.05 0.21 -0.04 2.97 3.13 2gqjA13 GLN 49 H -0.04 0.43 -0.26 -0.55 8.47 8.06 2gqjA13 GLN 49 HA -0.01 0.00 0.34 -0.75 4.36 3.95 2gqjA13 GLN 49 HB2 -0.01 0.11 0.03 -0.04 2.15 2.24 2gqjA13 GLN 49 HB3 0.00 0.04 -0.07 -0.04 2.02 1.94 2gqjA13 GLN 49 HG2 0.01 -0.00 0.01 -0.04 2.40 2.38 2gqjA13 GLN 49 HG3 0.01 -0.05 0.02 -0.04 2.39 2.34 2gqjA13 GLN 49 HE21 0.03 0.03 -0.03 -0.04 6.97 6.96 2gqjA13 GLN 49 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.65 2gqjA13 LYS 50 H -0.03 0.22 -0.30 -0.55 8.42 7.75 2gqjA13 LYS 50 HA -0.01 0.04 0.41 -0.75 4.32 4.00 2gqjA13 LYS 50 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 2gqjA13 LYS 50 HB3 -0.03 0.15 0.21 -0.04 1.79 2.08 2gqjA13 LYS 50 HG2 -0.01 -0.00 -0.19 -0.04 1.46 1.22 2gqjA13 LYS 50 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.44 2gqjA13 LYS 50 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 2gqjA13 LYS 50 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 2gqjA13 LYS 50 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 2gqjA13 LYS 50 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 2gqjA13 LEU 51 H -0.04 0.46 -0.20 -0.55 8.37 8.04 2gqjA13 LEU 51 HA -0.01 0.05 0.49 -0.75 4.35 4.13 2gqjA13 LEU 51 HB2 -0.05 0.12 0.23 -0.04 1.64 1.90 2gqjA13 LEU 51 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 2gqjA13 LEU 51 HG -0.05 -0.04 -0.01 -0.04 1.64 1.50 2gqjA13 LEU 51 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 2gqjA13 LEU 51 HD23 -0.06 -0.03 -0.15 -0.04 0.89 0.61 2gqjA13 GLN 52 H -0.01 0.51 0.13 -0.55 8.47 8.55 2gqjA13 GLN 52 HA 0.02 -0.04 0.32 -0.75 4.36 3.91 2gqjA13 GLN 52 HB2 0.02 -0.03 0.02 -0.04 2.15 2.11 2gqjA13 GLN 52 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 2gqjA13 GLN 52 HG2 -0.00 0.07 0.14 -0.04 2.40 2.57 2gqjA13 GLN 52 HG3 0.01 0.12 -0.17 -0.04 2.39 2.31 2gqjA13 GLN 52 HE21 0.01 0.10 0.01 -0.04 6.97 7.05 2gqjA13 GLN 52 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2gqjA13 ASP 53 H 0.00 0.27 -0.88 -0.55 8.40 7.24 2gqjA13 ASP 53 HA 0.02 -0.02 0.35 -0.75 4.63 4.22 2gqjA13 ASP 53 HB2 0.00 0.32 0.14 -0.04 2.71 3.13 2gqjA13 ASP 53 HB3 0.00 -0.04 0.00 -0.04 2.70 2.62 2gqjA13 ALA 54 H 0.01 0.53 0.06 -0.55 8.40 8.45 2gqjA13 ALA 54 HA 0.01 0.02 0.38 -0.75 4.34 3.99 2gqjA13 ALA 54 HB3 0.01 -0.01 0.11 -0.04 1.41 1.47 2gqjA13 LEU 55 H 0.03 0.19 -0.26 -0.55 8.37 7.78 2gqjA13 LEU 55 HA 0.04 -0.04 0.39 -0.75 4.35 3.99 2gqjA13 LEU 55 HB2 0.07 0.10 0.16 -0.04 1.64 1.93 2gqjA13 LEU 55 HB3 0.14 -0.04 0.11 -0.04 1.64 1.81 2gqjA13 LEU 55 HG 0.05 -0.01 -0.01 -0.04 1.64 1.63 2gqjA13 LEU 55 HD13 0.04 -0.07 -0.19 -0.04 0.93 0.67 2gqjA13 LEU 55 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 2gqjA13 LYS 56 H 0.06 0.53 -0.16 -0.55 8.42 8.30 2gqjA13 LYS 56 HA 0.13 -0.09 0.36 -0.75 4.32 3.97 2gqjA13 LYS 56 HB2 0.04 -0.05 0.06 -0.04 1.87 1.88 2gqjA13 LYS 56 HB3 0.04 0.16 0.16 -0.04 1.79 2.11 2gqjA13 LYS 56 HG2 0.04 0.12 -0.32 -0.04 1.46 1.27 2gqjA13 LYS 56 HG3 0.02 -0.17 -0.30 -0.04 1.46 0.97 2gqjA13 LYS 56 HD2 0.01 -0.08 -0.08 -0.04 1.69 1.50 2gqjA13 LYS 56 HD3 0.02 0.03 -0.05 -0.04 1.68 1.64 2gqjA13 LYS 56 HE2 0.01 0.02 -0.17 -0.04 2.99 2.80 2gqjA13 LYS 56 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.84 2gqjA13 CYS 57 H 0.25 0.44 0.27 -0.55 8.50 8.91 2gqjA13 CYS 57 HA 0.11 0.15 0.41 -0.75 4.58 4.50 2gqjA13 CYS 57 HB2 0.41 0.22 0.22 -0.04 2.97 3.78 2gqjA13 CYS 57 HB3 0.27 -0.31 0.04 -0.04 2.97 2.93 2gqjA13 GLN 58 H -0.00 0.01 0.23 -0.55 8.47 8.16 2gqjA13 GLN 58 HA -0.03 0.32 0.96 -0.75 4.36 4.85 2gqjA13 GLN 58 HB2 -0.11 0.13 0.00 -0.04 2.15 2.14 2gqjA13 GLN 58 HB3 -0.36 -0.09 0.17 -0.04 2.02 1.69 2gqjA13 GLN 58 HG2 -0.15 -0.01 -0.02 -0.04 2.40 2.18 2gqjA13 GLN 58 HG3 -0.12 0.01 -0.21 -0.04 2.39 2.03 2gqjA13 GLN 58 HE21 -0.03 -0.03 0.07 -0.04 6.97 6.95 2gqjA13 GLN 58 HE22 -0.01 0.00 0.03 -0.04 7.69 7.66 2gqjA13 HIS 59 H -0.39 0.07 0.21 -0.55 8.41 7.75 2gqjA13 HIS 59 HA -0.13 0.14 0.41 -0.75 4.63 4.29 2gqjA13 HIS 59 HB2 -1.54 -0.08 0.15 -0.04 3.26 1.75 2gqjA13 HIS 59 HB3 -0.60 0.09 0.05 -0.04 3.20 2.70 2gqjA13 HIS 59 HD2 -0.11 0.04 0.02 -0.04 6.97 6.88 2gqjA13 HIS 59 HE1 -0.01 0.03 0.04 -0.04 7.75 7.77 2gqjA13 CYS 60 H 0.21 -0.09 -0.17 -0.55 8.50 7.90 2gqjA13 CYS 60 HA 0.15 0.27 0.75 -0.75 4.58 4.99 2gqjA13 CYS 60 HB2 0.26 0.06 0.03 -0.04 2.97 3.28 2gqjA13 CYS 60 HB3 0.62 -0.02 -0.03 -0.04 2.97 3.50 2gqjA13 ARG 61 H 0.11 -0.19 -0.68 -0.55 8.46 7.13 2gqjA13 ARG 61 HA 0.05 0.35 0.01 -0.75 4.34 4.00 2gqjA13 ARG 61 HB2 0.04 0.06 -0.45 -0.04 1.90 1.51 2gqjA13 ARG 61 HB3 0.02 -0.06 0.17 -0.04 1.80 1.90 2gqjA13 ARG 61 HG2 0.01 -0.04 0.02 -0.04 1.67 1.63 2gqjA13 ARG 61 HG3 0.02 0.15 0.03 -0.04 1.67 1.82 2gqjA13 ARG 61 HD2 0.02 0.10 -0.08 -0.04 3.22 3.22 2gqjA13 ARG 61 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.08 2gqjA13 LYS 62 H 0.12 -0.05 -0.21 -0.55 8.42 7.73 2gqjA13 LYS 62 HA -0.07 0.20 0.93 -0.75 4.32 4.63 2gqjA13 LYS 62 HB2 -0.02 0.05 -0.21 -0.04 1.87 1.65 2gqjA13 LYS 62 HB3 -0.29 -0.05 -0.04 -0.04 1.79 1.37 2gqjA13 LYS 62 HG2 -0.33 0.07 0.00 -0.04 1.46 1.17 2gqjA13 LYS 62 HG3 -0.12 0.04 0.02 -0.04 1.46 1.36 2gqjA13 LYS 62 HD2 -0.15 -0.01 -0.02 -0.04 1.69 1.47 2gqjA13 LYS 62 HD3 -0.14 -0.04 -0.05 -0.04 1.68 1.41 2gqjA13 LYS 62 HE2 -1.09 -0.05 -0.08 -0.04 2.99 1.72 2gqjA13 LYS 62 HE3 -0.60 0.11 -0.02 -0.04 2.99 2.44 2gqjA13 GLN 63 H -0.13 0.16 0.11 -0.55 8.47 8.05 2gqjA13 GLN 63 HA 0.00 0.08 0.42 -0.75 4.36 4.10 2gqjA13 GLN 63 HB2 -0.04 0.05 0.05 -0.04 2.15 2.17 2gqjA13 GLN 63 HB3 -0.10 -0.00 0.05 -0.04 2.02 1.93 2gqjA13 GLN 63 HG2 -0.02 0.02 -0.08 -0.04 2.40 2.28 2gqjA13 GLN 63 HG3 -0.04 -0.05 -0.33 -0.04 2.39 1.93 2gqjA13 GLN 63 HE21 0.03 -0.02 -0.19 -0.04 6.97 6.74 2gqjA13 GLN 63 HE22 0.04 0.03 0.07 -0.04 7.69 7.79 2gqjA13 PHE 64 H 0.11 0.21 -0.01 -0.55 8.34 8.11 2gqjA13 PHE 64 HA -0.04 0.16 0.86 -0.75 4.62 4.85 2gqjA13 PHE 64 HB2 -0.02 0.15 0.07 -0.04 3.15 3.30 2gqjA13 PHE 64 HB3 -0.02 -0.06 -0.01 -0.04 3.06 2.93 2gqjA13 PHE 64 HD2 -0.06 0.05 -0.05 -0.04 7.28 7.18 2gqjA13 PHE 64 HE2 -0.23 -0.07 -0.02 -0.04 7.38 7.02 2gqjA13 PHE 64 HZ -1.40 -0.04 -0.03 -0.04 7.32 5.81 2gqjA13 LYS 65 H 0.05 0.23 0.02 -0.55 8.42 8.17 2gqjA13 LYS 65 HA 0.05 0.15 0.61 -0.75 4.32 4.37 2gqjA13 LYS 65 HB2 0.02 0.01 0.13 -0.04 1.87 1.98 2gqjA13 LYS 65 HB3 0.02 0.02 0.23 -0.04 1.79 2.02 2gqjA13 LYS 65 HG2 -0.00 0.08 0.03 -0.04 1.46 1.53 2gqjA13 LYS 65 HG3 0.01 0.01 -0.06 -0.04 1.46 1.37 2gqjA13 LYS 65 HD2 -0.03 0.06 -0.10 -0.04 1.69 1.57 2gqjA13 LYS 65 HD3 -0.04 -0.13 -0.13 -0.04 1.68 1.35 2gqjA13 LYS 65 HE2 -0.06 0.03 -0.03 -0.04 2.99 2.89 2gqjA13 LYS 65 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 2gqjA13 SER 66 H 0.12 0.32 -0.86 -0.55 8.46 7.49 2gqjA13 SER 66 HA 0.04 0.06 0.45 -0.75 4.49 4.29 2gqjA13 SER 66 HB2 0.04 -0.13 0.04 -0.04 3.95 3.86 2gqjA13 SER 66 HB3 0.04 0.34 -0.01 -0.04 3.93 4.26 2gqjA13 LYS 67 H 0.02 0.22 0.12 -0.55 8.42 8.22 2gqjA13 LYS 67 HA 0.00 0.17 0.45 -0.75 4.32 4.19 2gqjA13 LYS 67 HB2 0.01 0.05 0.12 -0.04 1.87 2.01 2gqjA13 LYS 67 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 2gqjA13 LYS 67 HG2 0.00 0.03 -0.02 -0.04 1.46 1.44 2gqjA13 LYS 67 HG3 -0.00 -0.00 -0.14 -0.04 1.46 1.27 2gqjA13 LYS 67 HD2 -0.01 0.01 0.05 -0.04 1.69 1.70 2gqjA13 LYS 67 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2gqjA13 LYS 67 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2gqjA13 LYS 67 HE3 -0.00 0.07 -0.03 -0.04 2.99 2.98 2gqjA13 ALA 68 H 0.01 0.09 -0.05 -0.55 8.40 7.90 2gqjA13 ALA 68 HA 0.01 0.12 0.41 -0.75 4.34 4.13 2gqjA13 ALA 68 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2gqjA13 GLY 69 H 0.02 0.00 -0.41 -0.55 8.43 7.49 2gqjA13 GLY 69 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 2gqjA13 GLY 69 HA3 0.05 0.06 0.21 -0.51 4.01 3.82 2gqjA13 LEU 70 H -0.11 0.34 -0.31 -0.55 8.37 7.75 2gqjA13 LEU 70 HA -0.99 0.02 0.41 -0.75 4.35 3.04 2gqjA13 LEU 70 HB2 -0.35 0.02 0.15 -0.04 1.64 1.43 2gqjA13 LEU 70 HB3 -0.15 0.10 0.22 -0.04 1.64 1.77 2gqjA13 LEU 70 HG -0.15 -0.07 -0.25 -0.04 1.64 1.13 2gqjA13 LEU 70 HD13 -0.41 -0.01 0.07 -0.04 0.93 0.54 2gqjA13 LEU 70 HD23 -0.04 0.05 0.04 -0.04 0.89 0.90 2gqjA13 ASN 71 H -0.07 0.39 -0.06 -0.55 8.53 8.25 2gqjA13 ASN 71 HA -0.03 0.02 0.34 -0.75 4.76 4.34 2gqjA13 ASN 71 HB2 0.01 0.08 0.15 -0.04 2.88 3.08 2gqjA13 ASN 71 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.75 2gqjA13 ASN 71 HD21 0.00 -0.02 0.03 -0.04 7.03 6.99 2gqjA13 ASN 71 HD22 -0.00 -0.05 -0.05 -0.04 7.74 7.60 2gqjA13 TYR 72 H 0.10 0.33 -0.28 -0.55 8.29 7.90 2gqjA13 TYR 72 HA -0.03 0.03 0.35 -0.75 4.56 4.15 2gqjA13 TYR 72 HB2 -0.02 0.03 0.11 -0.04 3.06 3.13 2gqjA13 TYR 72 HB3 -0.00 -0.01 0.17 -0.04 2.98 3.10 2gqjA13 TYR 72 HD2 -0.01 0.00 -0.24 -0.04 7.15 6.87 2gqjA13 TYR 72 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.75 2gqjA13 HIS 73 H 0.23 0.42 0.05 -0.55 8.41 8.56 2gqjA13 HIS 73 HA 0.13 -0.03 0.36 -0.75 4.63 4.34 2gqjA13 HIS 73 HB2 0.10 -0.03 0.13 -0.04 3.26 3.42 2gqjA13 HIS 73 HB3 -0.28 0.17 0.23 -0.04 3.20 3.27 2gqjA13 HIS 73 HD2 0.14 0.01 0.01 -0.04 6.97 7.08 2gqjA13 HIS 73 HE1 0.17 -0.13 0.00 -0.04 7.75 7.75 2gqjA13 THR 74 H 0.02 0.67 -0.23 -0.55 8.28 8.18 2gqjA13 THR 74 HA -0.27 -0.17 0.43 -0.75 4.39 3.62 2gqjA13 THR 74 HB -0.02 0.19 0.18 -0.04 4.32 4.63 2gqjA13 THR 74 HG23 0.09 0.01 0.05 -0.04 1.22 1.33 2gqjA13 MET 75 H -0.10 0.52 0.03 -0.55 8.47 8.38 2gqjA13 MET 75 HA -0.08 0.00 0.31 -0.75 4.52 4.00 2gqjA13 MET 75 HB2 -0.13 -0.08 0.08 -0.04 2.15 1.97 2gqjA13 MET 75 HB3 -0.12 -0.00 0.15 -0.04 2.03 2.01 2gqjA13 MET 75 HG2 -0.33 -0.00 0.17 -0.04 2.63 2.43 2gqjA13 MET 75 HG3 -0.32 0.08 -0.33 -0.04 2.56 1.94 2gqjA13 MET 75 HE3 -0.37 -0.04 -0.04 -0.04 2.10 1.62 2gqjA13 ALA 76 H -0.15 0.44 -0.55 -0.55 8.40 7.60 2gqjA13 ALA 76 HA -0.08 0.01 0.47 -0.75 4.34 3.98 2gqjA13 ALA 76 HB3 0.06 -0.05 0.02 -0.04 1.41 1.41 2gqjA13 GLU 77 H -0.37 0.64 0.14 -0.55 8.60 8.45 2gqjA13 GLU 77 HA -0.10 0.10 0.66 -0.75 4.29 4.19 2gqjA13 GLU 77 HB2 -0.80 0.00 0.16 -0.04 2.09 1.42 2gqjA13 GLU 77 HB3 -0.29 -0.03 0.01 -0.04 1.99 1.64 2gqjA13 GLU 77 HG2 -0.10 -0.02 -0.00 -0.04 2.34 2.18 2gqjA13 GLU 77 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 2gqjA13 HIS 78 H -0.68 0.06 0.14 -0.55 8.41 7.39 2gqjA13 HIS 78 HA -0.10 0.06 0.61 -0.75 4.63 4.44 2gqjA13 HIS 78 HB2 0.09 0.01 0.32 -0.04 3.26 3.65 2gqjA13 HIS 78 HB3 -0.04 -0.03 0.15 -0.04 3.20 3.23 2gqjA13 HIS 78 HD2 0.26 -0.03 0.13 -0.04 6.97 7.29 2gqjA13 HIS 78 HE1 0.14 0.09 -0.11 -0.04 7.75 7.82 2gqjA13 SER 79 H -0.01 0.43 0.03 -0.55 8.46 8.36 2gqjA13 SER 79 HA -0.02 0.14 0.85 -0.75 4.49 4.71 2gqjA13 SER 79 HB2 -0.06 0.29 -0.14 -0.04 3.95 4.00 2gqjA13 SER 79 HB3 -0.03 -0.09 0.20 -0.04 3.93 3.96 2gqjA13 ALA 80 H 0.01 0.24 -0.16 -0.55 8.40 7.94 2gqjA13 ALA 80 HA -0.01 -0.00 0.25 -0.75 4.34 3.81 2gqjA13 ALA 80 HB3 -0.01 0.01 0.02 -0.04 1.41 1.40 2gqjA13 LYS 81 H -0.04 -0.10 -0.62 -0.55 8.42 7.11 2gqjA13 LYS 81 HA -0.02 0.15 0.70 -0.75 4.32 4.39 2gqjA13 LYS 81 HB2 -0.03 -0.10 0.10 -0.04 1.87 1.80 2gqjA13 LYS 81 HB3 -0.02 0.03 0.06 -0.04 1.79 1.82 2gqjA13 LYS 81 HG2 -0.02 0.03 0.05 -0.04 1.46 1.48 2gqjA13 LYS 81 HG3 -0.02 -0.09 0.03 -0.04 1.46 1.33 2gqjA13 LYS 81 HD2 -0.01 0.01 0.11 -0.04 1.69 1.76 2gqjA13 LYS 81 HD3 -0.01 -0.07 0.06 -0.04 1.68 1.62 2gqjA13 LYS 81 HE2 -0.02 -0.02 0.08 -0.04 2.99 2.98 2gqjA13 LYS 81 HE3 -0.03 0.19 0.12 -0.04 2.99 3.23 2gqjA13 PRO 82 HA -0.03 0.06 0.37 -0.51 4.44 4.34 2gqjA13 PRO 82 HB2 -0.01 0.02 0.08 -0.04 2.28 2.33 2gqjA13 PRO 82 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2gqjA13 PRO 82 HG2 -0.01 -0.01 -0.01 -0.04 2.03 1.96 2gqjA13 PRO 82 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2gqjA13 PRO 82 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 2gqjA13 PRO 82 HD3 -0.02 0.24 0.28 -0.04 3.65 4.11 2gqjA13 SER 83 H -0.02 0.23 0.17 -0.55 8.46 8.29 2gqjA13 SER 83 HA -0.02 0.13 0.62 -0.75 4.49 4.47 2gqjA13 SER 83 HB2 -0.02 -0.00 -0.05 -0.04 3.95 3.84 2gqjA13 SER 83 HB3 -0.02 -0.10 0.12 -0.04 3.93 3.90 2gqjA13 ASP 84 H -0.01 0.16 0.14 -0.55 8.40 8.14 2gqjA13 ASP 84 HA -0.00 0.04 0.33 -0.75 4.63 4.24 2gqjA13 ASP 84 HB2 -0.00 -0.05 -0.11 -0.04 2.71 2.51 2gqjA13 ASP 84 HB3 -0.00 0.14 0.14 -0.04 2.70 2.93 2gqjA13 ALA 85 H -0.01 -0.00 -0.21 -0.55 8.40 7.63 2gqjA13 ALA 85 HA -0.00 0.13 0.56 -0.75 4.34 4.27 2gqjA13 ALA 85 HB3 -0.01 0.00 -0.07 -0.04 1.41 1.30 2gqjA13 GLU 86 H -0.00 0.17 0.15 -0.55 8.60 8.37 2gqjA13 GLU 86 HA -0.00 0.16 0.86 -0.75 4.29 4.56 2gqjA13 GLU 86 HB2 -0.00 0.01 0.03 -0.04 2.09 2.09 2gqjA13 GLU 86 HB3 -0.00 -0.02 -0.17 -0.04 1.99 1.76 2gqjA13 GLU 86 HG2 -0.00 0.08 -0.16 -0.04 2.34 2.22 2gqjA13 GLU 86 HG3 -0.00 -0.02 -0.06 -0.04 2.34 2.21 2gqjA13 ALA 87 H -0.00 0.10 0.11 -0.55 8.40 8.06 2gqjA13 ALA 87 HA -0.00 0.20 0.80 -0.75 4.34 4.58 2gqjA13 ALA 87 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 2gqjA13 SER 88 H -0.00 0.10 0.15 -0.55 8.46 8.16 2gqjA13 SER 88 HA -0.00 0.19 0.92 -0.75 4.49 4.85 2gqjA13 SER 88 HB2 -0.00 0.12 0.01 -0.04 3.95 4.04 2gqjA13 SER 88 HB3 -0.00 0.03 -0.06 -0.04 3.93 3.86 2gqjA13 GLU 89 H -0.00 0.15 0.12 -0.55 8.60 8.33 2gqjA13 GLU 89 HA -0.00 0.04 0.55 -0.75 4.29 4.12 2gqjA13 GLU 89 HB2 -0.00 0.01 0.03 -0.04 2.09 2.08 2gqjA13 GLU 89 HB3 -0.00 -0.00 0.05 -0.04 1.99 2.00 2gqjA13 GLU 89 HG2 -0.00 0.07 -0.03 -0.04 2.34 2.34 2gqjA13 GLU 89 HG3 -0.00 0.03 -0.02 -0.04 2.34 2.30 2gqjA13 GLY 90 H -0.00 0.04 0.08 -0.55 8.43 8.01 2gqjA13 GLY 90 HA2 -0.00 0.24 0.85 -0.51 4.01 4.59 2gqjA13 GLY 90 HA3 0.00 -0.09 0.39 -0.51 4.01 3.81 2gqjA13 GLY 91 H 0.00 0.03 0.08 -0.55 8.43 8.00 2gqjA13 GLY 91 HA2 0.00 -0.06 0.41 -0.51 4.01 3.85 2gqjA13 GLY 91 HA3 -0.00 0.25 0.75 -0.51 4.01 4.50 2gqjA13 GLU 92 H 0.00 0.09 0.15 -0.55 8.60 8.29 2gqjA13 GLU 92 HA 0.00 0.13 0.70 -0.75 4.29 4.36 2gqjA13 GLU 92 HB2 0.00 -0.05 0.06 -0.04 2.09 2.06 2gqjA13 GLU 92 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 2gqjA13 GLU 92 HG2 0.00 -0.05 0.07 -0.04 2.34 2.33 2gqjA13 GLU 92 HG3 0.00 0.10 -0.26 -0.04 2.34 2.14 2gqjA13 SER 93 H 0.00 0.01 0.14 -0.55 8.46 8.07 2gqjA13 SER 93 HA 0.00 0.23 0.86 -0.75 4.49 4.82 2gqjA13 SER 93 HB2 0.00 0.03 0.00 -0.04 3.95 3.94 2gqjA13 SER 93 HB3 0.00 -0.10 0.09 -0.04 3.93 3.88 2gqjA13 GLY 94 H 0.00 -0.07 0.07 -0.55 8.43 7.89 2gqjA13 GLY 94 HA2 0.00 -0.01 0.39 -0.51 4.01 3.88 2gqjA13 GLY 94 HA3 0.00 0.24 0.83 -0.51 4.01 4.58 2gqjA13 PRO 95 HA 0.00 0.04 0.42 -0.51 4.44 4.40 2gqjA13 PRO 95 HB2 0.00 0.12 0.09 -0.04 2.28 2.45 2gqjA13 PRO 95 HB3 0.00 -0.02 0.13 -0.04 2.02 2.10 2gqjA13 PRO 95 HG2 0.00 0.11 0.00 -0.04 2.03 2.10 2gqjA13 PRO 95 HG3 0.00 0.01 0.07 -0.04 2.03 2.08 2gqjA13 PRO 95 HD2 0.00 0.12 0.19 -0.04 3.68 3.94 2gqjA13 PRO 95 HD3 0.00 0.04 0.18 -0.04 3.65 3.83 2gqjA13 SER 96 H 0.00 0.03 0.15 -0.55 8.46 8.09 2gqjA13 SER 96 HA 0.00 0.10 0.43 -0.75 4.49 4.27 2gqjA13 SER 96 HB2 0.00 0.05 0.02 -0.04 3.95 3.97 2gqjA13 SER 96 HB3 0.00 0.01 0.12 -0.04 3.93 4.02 2gqjA13 SER 97 H 0.00 0.19 0.20 -0.55 8.46 8.31 2gqjA13 SER 97 HA 0.00 0.13 0.85 -0.75 4.49 4.71 2gqjA13 SER 97 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2gqjA13 SER 97 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 2gqjA13 GLY 98 H 0.00 0.12 0.04 -0.55 8.43 8.05 2gqjA13 GLY 98 HA2 0.00 0.27 0.77 -0.51 4.01 4.54 2gqjA13 GLY 98 HA3 0.00 0.05 0.15 -0.51 4.01 3.70