============================================================================= 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 2.572 12.487 -12.542 -99.200 -91.000 TRP6 15 1.020 0.251 12.245 -12.198 -99.200 -91.000 HIS 20 0.900 9.921 22.774 -12.046 -99.200 -91.000 HIS 44 0.900 -2.025 7.337 -22.072 -99.200 -91.000 HIS 59 0.900 2.458 -19.460 -21.709 -99.200 -91.000 PHE 64 1.000 6.510 -8.581 -26.380 -99.200 -91.000 TYR 72 0.840 7.496 -13.873 -36.090 -99.200 -91.000 HIS 73 0.900 6.871 -12.604 -26.803 -99.200 -91.000 HIS 78 0.900 5.912 -17.045 -24.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqjA8 GLY 1 HA2 -0.00 -0.04 0.18 -0.51 4.01 3.64 2gqjA8 GLY 1 HA3 -0.00 -0.05 0.15 -0.51 4.01 3.60 2gqjA8 SER 2 H -0.00 0.19 0.11 -0.55 8.46 8.22 2gqjA8 SER 2 HA -0.00 0.05 0.44 -0.75 4.49 4.23 2gqjA8 SER 2 HB2 -0.00 0.26 -0.01 -0.04 3.95 4.16 2gqjA8 SER 2 HB3 -0.00 -0.06 -0.13 -0.04 3.93 3.70 2gqjA8 SER 3 H -0.00 0.25 0.13 -0.55 8.46 8.29 2gqjA8 SER 3 HA -0.00 0.10 0.67 -0.75 4.49 4.50 2gqjA8 SER 3 HB2 -0.00 -0.03 -0.03 -0.04 3.95 3.85 2gqjA8 SER 3 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.88 2gqjA8 GLY 4 H -0.00 0.29 0.21 -0.55 8.43 8.38 2gqjA8 GLY 4 HA2 -0.00 0.08 0.45 -0.51 4.01 4.03 2gqjA8 GLY 4 HA3 -0.00 0.06 0.36 -0.51 4.01 3.93 2gqjA8 SER 5 H -0.00 0.28 0.23 -0.55 8.46 8.42 2gqjA8 SER 5 HA -0.00 0.10 0.54 -0.75 4.49 4.38 2gqjA8 SER 5 HB2 -0.00 0.01 0.17 -0.04 3.95 4.08 2gqjA8 SER 5 HB3 -0.00 0.11 -0.12 -0.04 3.93 3.88 2gqjA8 SER 6 H -0.00 0.25 0.22 -0.55 8.46 8.38 2gqjA8 SER 6 HA -0.00 0.18 0.74 -0.75 4.49 4.65 2gqjA8 SER 6 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.98 2gqjA8 SER 6 HB3 -0.00 0.02 -0.22 -0.04 3.93 3.69 2gqjA8 GLY 7 H -0.01 0.17 0.09 -0.55 8.43 8.14 2gqjA8 GLY 7 HA2 -0.01 0.04 0.44 -0.51 4.01 3.98 2gqjA8 GLY 7 HA3 -0.01 0.10 0.42 -0.51 4.01 4.01 2gqjA8 PRO 8 HA -0.01 0.06 0.42 -0.51 4.44 4.41 2gqjA8 PRO 8 HB2 -0.01 -0.05 0.04 -0.04 2.28 2.23 2gqjA8 PRO 8 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2gqjA8 PRO 8 HG2 -0.01 0.06 0.01 -0.04 2.03 2.05 2gqjA8 PRO 8 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2gqjA8 PRO 8 HD2 -0.01 0.15 0.22 -0.04 3.68 4.00 2gqjA8 PRO 8 HD3 -0.01 0.11 0.14 -0.04 3.65 3.85 2gqjA8 GLY 9 H -0.01 0.03 0.05 -0.55 8.43 7.96 2gqjA8 GLY 9 HA2 -0.02 0.01 0.32 -0.51 4.01 3.81 2gqjA8 GLY 9 HA3 -0.02 0.19 0.55 -0.51 4.01 4.21 2gqjA8 GLY 10 H -0.01 0.05 0.09 -0.55 8.43 8.01 2gqjA8 GLY 10 HA2 -0.03 0.33 0.93 -0.51 4.01 4.74 2gqjA8 GLY 10 HA3 -0.00 0.03 0.40 -0.51 4.01 3.93 2gqjA8 PRO 11 HA -0.24 0.14 0.46 -0.51 4.44 4.29 2gqjA8 PRO 11 HB2 -0.16 0.03 0.15 -0.04 2.28 2.25 2gqjA8 PRO 11 HB3 -0.11 0.09 0.16 -0.04 2.02 2.12 2gqjA8 PRO 11 HG2 0.12 0.02 0.01 -0.04 2.03 2.14 2gqjA8 PRO 11 HG3 0.06 0.10 0.09 -0.04 2.03 2.23 2gqjA8 PRO 11 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 2gqjA8 PRO 11 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 2gqjA8 GLU 12 H -0.02 0.04 -0.94 -0.55 8.60 7.14 2gqjA8 GLU 12 HA 0.20 0.17 0.80 -0.75 4.29 4.70 2gqjA8 GLU 12 HB2 0.07 0.02 0.07 -0.04 2.09 2.22 2gqjA8 GLU 12 HB3 0.16 0.03 0.14 -0.04 1.99 2.28 2gqjA8 GLU 12 HG2 0.25 0.06 -0.06 -0.04 2.34 2.55 2gqjA8 GLU 12 HG3 0.13 -0.10 -0.12 -0.04 2.34 2.21 2gqjA8 GLU 13 H -0.17 0.20 -0.42 -0.55 8.60 7.67 2gqjA8 GLU 13 HA -0.04 0.20 0.73 -0.75 4.29 4.43 2gqjA8 GLU 13 HB2 -0.07 0.09 0.04 -0.04 2.09 2.11 2gqjA8 GLU 13 HB3 -0.13 -0.02 0.10 -0.04 1.99 1.91 2gqjA8 GLU 13 HG2 -0.06 0.06 -0.03 -0.04 2.34 2.26 2gqjA8 GLU 13 HG3 -0.06 0.00 -0.25 -0.04 2.34 1.99 2gqjA8 GLN 14 H -0.25 0.13 0.07 -0.55 8.47 7.87 2gqjA8 GLN 14 HA -0.04 0.19 0.56 -0.75 4.36 4.32 2gqjA8 GLN 14 HB2 -0.19 0.02 0.09 -0.04 2.15 2.04 2gqjA8 GLN 14 HB3 -0.40 0.02 0.06 -0.04 2.02 1.67 2gqjA8 GLN 14 HG2 -0.02 0.02 -0.08 -0.04 2.40 2.28 2gqjA8 GLN 14 HG3 -0.02 0.02 0.07 -0.04 2.39 2.42 2gqjA8 GLN 14 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.91 2gqjA8 GLN 14 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.64 2gqjA8 TRP 15 H -0.13 0.04 -0.12 -0.55 7.97 7.22 2gqjA8 TRP 15 HA 0.01 0.18 0.48 -0.75 4.62 4.54 2gqjA8 TRP 15 HB2 0.01 -0.08 0.12 -0.04 3.23 3.23 2gqjA8 TRP 15 HB3 0.01 0.11 0.05 -0.04 3.23 3.35 2gqjA8 TRP 15 HD1 0.01 0.04 -0.06 -0.04 7.22 7.17 2gqjA8 TRP 15 HE1 0.01 0.02 0.01 -0.04 10.20 10.20 2gqjA8 TRP 15 HE3 0.01 -0.10 0.02 -0.04 7.59 7.48 2gqjA8 TRP 15 HZ2 0.01 0.00 0.03 -0.04 7.44 7.44 2gqjA8 TRP 15 HZ3 0.01 -0.07 -0.02 -0.04 7.13 7.00 2gqjA8 TRP 15 HH2 0.01 -0.01 0.02 -0.04 7.19 7.17 2gqjA8 GLN 16 H 0.17 0.07 -0.49 -0.55 8.47 7.67 2gqjA8 GLN 16 HA 0.14 0.07 0.44 -0.75 4.36 4.26 2gqjA8 GLN 16 HB2 0.10 0.02 0.13 -0.04 2.15 2.36 2gqjA8 GLN 16 HB3 0.05 0.12 0.11 -0.04 2.02 2.26 2gqjA8 GLN 16 HG2 -0.00 0.02 -0.21 -0.04 2.40 2.16 2gqjA8 GLN 16 HG3 0.08 -0.05 0.01 -0.04 2.39 2.38 2gqjA8 GLN 16 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 2gqjA8 GLN 16 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 2gqjA8 ARG 17 H 0.10 0.32 -0.34 -0.55 8.46 7.98 2gqjA8 ARG 17 HA 0.27 0.03 0.28 -0.75 4.34 4.17 2gqjA8 ARG 17 HB2 0.12 -0.02 0.09 -0.04 1.90 2.05 2gqjA8 ARG 17 HB3 0.06 0.22 0.20 -0.04 1.80 2.24 2gqjA8 ARG 17 HG2 0.10 0.12 -0.10 -0.04 1.67 1.74 2gqjA8 ARG 17 HG3 0.08 -0.04 -0.32 -0.04 1.67 1.35 2gqjA8 ARG 17 HD2 0.02 -0.07 0.09 -0.04 3.22 3.22 2gqjA8 ARG 17 HD3 0.04 0.04 0.06 -0.04 3.22 3.32 2gqjA8 ALA 18 H 0.15 0.15 -1.01 -0.55 8.40 7.14 2gqjA8 ALA 18 HA 0.02 0.11 0.70 -0.75 4.34 4.42 2gqjA8 ALA 18 HB3 0.07 0.05 -0.02 -0.04 1.41 1.47 2gqjA8 ILE 19 H 0.12 0.24 -0.01 -0.55 8.25 8.06 2gqjA8 ILE 19 HA 0.04 -0.09 -0.20 -0.75 4.18 3.18 2gqjA8 ILE 19 HB 0.11 -0.03 0.15 -0.04 1.89 2.07 2gqjA8 ILE 19 HG12 0.04 -0.25 0.08 -0.04 1.49 1.32 2gqjA8 ILE 19 HG13 0.10 0.29 0.09 -0.04 1.21 1.65 2gqjA8 ILE 19 HG23 0.05 0.00 0.02 -0.04 0.93 0.96 2gqjA8 ILE 19 HD13 0.08 -0.02 -0.06 -0.04 0.88 0.84 2gqjA8 HIS 20 H 0.24 0.52 -0.31 -0.55 8.41 8.31 2gqjA8 HIS 20 HA 0.01 0.14 0.51 -0.75 4.63 4.53 2gqjA8 HIS 20 HB2 0.01 -0.02 -0.01 -0.04 3.26 3.20 2gqjA8 HIS 20 HB3 0.02 -0.07 -0.05 -0.04 3.20 3.05 2gqjA8 HIS 20 HD2 0.01 -0.02 -0.15 -0.04 6.97 6.76 2gqjA8 HIS 20 HE1 0.01 -0.04 0.05 -0.04 7.75 7.73 2gqjA8 GLU 21 H -0.30 0.06 -0.44 -0.55 8.60 7.37 2gqjA8 GLU 21 HA -0.48 0.02 0.44 -0.75 4.29 3.51 2gqjA8 GLU 21 HB2 -0.15 0.01 0.38 -0.04 2.09 2.29 2gqjA8 GLU 21 HB3 -0.14 -0.07 0.02 -0.04 1.99 1.77 2gqjA8 GLU 21 HG2 -0.62 -0.04 0.10 -0.04 2.34 1.74 2gqjA8 GLU 21 HG3 -0.07 -0.06 0.09 -0.04 2.34 2.25 2gqjA8 ARG 22 H -0.07 0.56 0.01 -0.55 8.46 8.41 2gqjA8 ARG 22 HA -0.05 0.15 0.82 -0.75 4.34 4.51 2gqjA8 ARG 22 HB2 -0.02 0.02 0.18 -0.04 1.90 2.04 2gqjA8 ARG 22 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 2gqjA8 ARG 22 HG2 -0.04 -0.02 -0.09 -0.04 1.67 1.48 2gqjA8 ARG 22 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 2gqjA8 ARG 22 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 2gqjA8 ARG 22 HD3 -0.03 0.10 0.03 -0.04 3.22 3.28 2gqjA8 GLY 23 H -0.01 0.13 0.03 -0.55 8.43 8.03 2gqjA8 GLY 23 HA2 -0.00 0.17 0.54 -0.51 4.01 4.21 2gqjA8 GLY 23 HA3 -0.01 -0.07 0.33 -0.51 4.01 3.76 2gqjA8 GLU 24 H -0.01 0.16 0.19 -0.55 8.60 8.40 2gqjA8 GLU 24 HA 0.01 0.17 0.81 -0.75 4.29 4.52 2gqjA8 GLU 24 HB2 -0.03 0.02 0.02 -0.04 2.09 2.05 2gqjA8 GLU 24 HB3 -0.01 0.07 -0.08 -0.04 1.99 1.93 2gqjA8 GLU 24 HG2 -0.03 -0.09 -0.13 -0.04 2.34 2.05 2gqjA8 GLU 24 HG3 -0.03 0.02 -0.05 -0.04 2.34 2.24 2gqjA8 ALA 25 H -0.02 0.25 -0.02 -0.55 8.40 8.06 2gqjA8 ALA 25 HA -0.00 0.18 0.92 -0.75 4.34 4.68 2gqjA8 ALA 25 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 2gqjA8 VAL 26 H -0.05 0.21 -0.10 -0.55 8.24 7.75 2gqjA8 VAL 26 HA -0.12 -0.02 0.25 -0.75 4.13 3.48 2gqjA8 VAL 26 HB -0.08 -0.19 -0.12 -0.04 2.12 1.68 2gqjA8 VAL 26 HG13 -0.05 0.04 -0.07 -0.04 0.97 0.84 2gqjA8 VAL 26 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.81 2gqjA8 CYS 27 H -0.17 -0.02 0.02 -0.55 8.50 7.78 2gqjA8 CYS 27 HA -0.19 0.22 0.42 -0.75 4.58 4.28 2gqjA8 CYS 27 HB2 -0.30 0.12 0.10 -0.04 2.97 2.84 2gqjA8 CYS 27 HB3 -0.11 -0.34 0.23 -0.04 2.97 2.71 2gqjA8 PRO 28 HA 0.01 0.16 0.34 -0.51 4.44 4.45 2gqjA8 PRO 28 HB2 0.07 0.05 0.09 -0.04 2.28 2.45 2gqjA8 PRO 28 HB3 0.08 0.07 0.11 -0.04 2.02 2.24 2gqjA8 PRO 28 HG2 0.05 0.01 -0.00 -0.04 2.03 2.05 2gqjA8 PRO 28 HG3 0.12 0.05 0.07 -0.04 2.03 2.23 2gqjA8 PRO 28 HD2 -0.10 -0.02 0.22 -0.04 3.68 3.74 2gqjA8 PRO 28 HD3 -0.17 0.28 0.19 -0.04 3.65 3.91 2gqjA8 THR 29 H 0.00 -0.23 -0.88 -0.55 8.28 6.63 2gqjA8 THR 29 HA 0.02 0.29 0.85 -0.75 4.39 4.80 2gqjA8 THR 29 HB 0.06 -0.18 0.07 -0.04 4.32 4.23 2gqjA8 THR 29 HG23 0.03 0.02 -0.13 -0.04 1.22 1.10 2gqjA8 CYS 30 H 0.04 -0.13 0.06 -0.55 8.50 7.92 2gqjA8 CYS 30 HA 0.01 0.30 0.83 -0.75 4.58 4.96 2gqjA8 CYS 30 HB2 0.03 0.05 -0.02 -0.04 2.97 2.99 2gqjA8 CYS 30 HB3 0.04 0.06 -0.03 -0.04 2.97 3.00 2gqjA8 ASN 31 H -0.03 -0.15 0.06 -0.55 8.53 7.86 2gqjA8 ASN 31 HA -0.07 -0.03 0.23 -0.75 4.76 4.14 2gqjA8 ASN 31 HB2 -0.03 0.26 0.12 -0.04 2.88 3.20 2gqjA8 ASN 31 HB3 -0.03 -0.08 0.13 -0.04 2.79 2.76 2gqjA8 ASN 31 HD21 -0.01 -0.02 -0.92 -0.04 7.03 6.04 2gqjA8 ASN 31 HD22 -0.01 0.06 -0.39 -0.04 7.74 7.36 2gqjA8 VAL 32 H -0.13 -0.03 -0.06 -0.55 8.24 7.47 2gqjA8 VAL 32 HA -0.08 0.19 0.74 -0.75 4.13 4.23 2gqjA8 VAL 32 HB -0.04 0.00 -0.02 -0.04 2.12 2.02 2gqjA8 VAL 32 HG13 -0.02 0.08 -0.22 -0.04 0.97 0.76 2gqjA8 VAL 32 HG23 0.01 -0.02 -0.02 -0.04 0.95 0.87 2gqjA8 VAL 33 H -0.12 0.38 0.12 -0.55 8.24 8.07 2gqjA8 VAL 33 HA -0.18 0.13 0.44 -0.75 4.13 3.77 2gqjA8 VAL 33 HB -0.21 -0.24 0.06 -0.04 2.12 1.69 2gqjA8 VAL 33 HG13 -0.69 0.03 0.01 -0.04 0.97 0.29 2gqjA8 VAL 33 HG23 -0.25 0.02 -0.22 -0.04 0.95 0.46 2gqjA8 THR 34 H -0.10 0.00 0.08 -0.55 8.28 7.71 2gqjA8 THR 34 HA -0.05 0.18 0.35 -0.75 4.39 4.12 2gqjA8 THR 34 HB -0.05 -0.30 0.05 -0.04 4.32 3.98 2gqjA8 THR 34 HG23 -0.03 0.05 0.15 -0.04 1.22 1.35 2gqjA8 ARG 35 H -0.03 0.14 0.19 -0.55 8.46 8.20 2gqjA8 ARG 35 HA -0.03 0.21 0.44 -0.75 4.34 4.21 2gqjA8 ARG 35 HB2 -0.02 0.03 0.16 -0.04 1.90 2.03 2gqjA8 ARG 35 HB3 -0.02 -0.08 0.13 -0.04 1.80 1.80 2gqjA8 ARG 35 HG2 -0.01 0.05 -0.12 -0.04 1.67 1.54 2gqjA8 ARG 35 HG3 -0.02 0.04 0.04 -0.04 1.67 1.69 2gqjA8 ARG 35 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 2gqjA8 ARG 35 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 2gqjA8 LYS 36 H -0.03 -0.00 -0.01 -0.55 8.42 7.83 2gqjA8 LYS 36 HA -0.01 0.29 0.45 -0.75 4.32 4.29 2gqjA8 LYS 36 HB2 -0.02 -0.18 0.11 -0.04 1.87 1.74 2gqjA8 LYS 36 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 2gqjA8 LYS 36 HG2 0.00 0.16 0.03 -0.04 1.46 1.61 2gqjA8 LYS 36 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 2gqjA8 LYS 36 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 2gqjA8 LYS 36 HD3 0.01 0.10 0.02 -0.04 1.68 1.77 2gqjA8 LYS 36 HE2 0.00 -0.18 0.04 -0.04 2.99 2.81 2gqjA8 LYS 36 HE3 0.01 0.05 0.02 -0.04 2.99 3.02 2gqjA8 THR 37 H -0.06 -0.06 -0.76 -0.55 8.28 6.85 2gqjA8 THR 37 HA -0.13 -0.16 0.14 -0.75 4.39 3.48 2gqjA8 THR 37 HB -0.19 0.09 0.01 -0.04 4.32 4.20 2gqjA8 THR 37 HG23 -0.08 -0.04 -0.48 -0.04 1.22 0.58 2gqjA8 LEU 38 H -0.06 -0.21 -0.27 -0.55 8.37 7.29 2gqjA8 LEU 38 HA -0.09 0.30 0.84 -0.75 4.35 4.65 2gqjA8 LEU 38 HB2 0.00 -0.06 -0.09 -0.04 1.64 1.45 2gqjA8 LEU 38 HB3 0.03 0.03 -0.08 -0.04 1.64 1.58 2gqjA8 LEU 38 HG 0.04 0.21 -0.14 -0.04 1.64 1.72 2gqjA8 LEU 38 HD13 0.06 0.02 -0.03 -0.04 0.93 0.93 2gqjA8 LEU 38 HD23 0.17 -0.01 -0.00 -0.04 0.89 1.01 2gqjA8 VAL 39 H -0.02 0.08 0.11 -0.55 8.24 7.86 2gqjA8 VAL 39 HA 0.00 0.22 0.49 -0.75 4.13 4.09 2gqjA8 VAL 39 HB -0.00 0.12 0.05 -0.04 2.12 2.24 2gqjA8 VAL 39 HG13 0.01 0.04 0.05 -0.04 0.97 1.02 2gqjA8 VAL 39 HG23 -0.01 -0.01 0.09 -0.04 0.95 0.97 2gqjA8 GLY 40 H -0.04 -0.07 -0.01 -0.55 8.43 7.77 2gqjA8 GLY 40 HA2 -0.01 0.28 0.66 -0.51 4.01 4.43 2gqjA8 GLY 40 HA3 -0.03 0.03 0.30 -0.51 4.01 3.81 2gqjA8 LEU 41 H -0.10 -0.08 -0.37 -0.55 8.37 7.28 2gqjA8 LEU 41 HA -0.16 0.06 0.34 -0.75 4.35 3.83 2gqjA8 LEU 41 HB2 -0.26 -0.02 -0.12 -0.04 1.64 1.20 2gqjA8 LEU 41 HB3 -0.24 0.00 -0.49 -0.04 1.64 0.87 2gqjA8 LEU 41 HG -0.45 -0.04 -0.39 -0.04 1.64 0.73 2gqjA8 LEU 41 HD13 -0.40 -0.01 -0.01 -0.04 0.93 0.46 2gqjA8 LEU 41 HD23 -1.08 0.05 0.03 -0.04 0.89 -0.14 2gqjA8 LYS 42 H -0.07 0.28 -0.46 -0.55 8.42 7.62 2gqjA8 LYS 42 HA -0.04 0.11 0.46 -0.75 4.32 4.10 2gqjA8 LYS 42 HB2 0.01 0.08 0.08 -0.04 1.87 2.00 2gqjA8 LYS 42 HB3 0.04 0.03 0.01 -0.04 1.79 1.82 2gqjA8 LYS 42 HG2 0.11 -0.01 0.02 -0.04 1.46 1.55 2gqjA8 LYS 42 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.40 2gqjA8 LYS 42 HD2 0.13 -0.07 -0.00 -0.04 1.69 1.71 2gqjA8 LYS 42 HD3 0.04 0.07 0.04 -0.04 1.68 1.79 2gqjA8 LYS 42 HE2 0.07 -0.01 -0.00 -0.04 2.99 3.00 2gqjA8 LYS 42 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 2gqjA8 LYS 43 H 0.00 0.14 -0.28 -0.55 8.42 7.74 2gqjA8 LYS 43 HA 0.01 0.14 0.54 -0.75 4.32 4.26 2gqjA8 LYS 43 HB2 0.02 -0.01 0.12 -0.04 1.87 1.95 2gqjA8 LYS 43 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 2gqjA8 LYS 43 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 2gqjA8 LYS 43 HG3 0.01 0.26 0.20 -0.04 1.46 1.89 2gqjA8 LYS 43 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 2gqjA8 LYS 43 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 2gqjA8 LYS 43 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2gqjA8 LYS 43 HE3 0.00 0.14 -0.03 -0.04 2.99 3.06 2gqjA8 HIS 44 H 0.08 0.34 -0.31 -0.55 8.41 7.97 2gqjA8 HIS 44 HA -0.03 0.14 0.73 -0.75 4.63 4.72 2gqjA8 HIS 44 HB2 -0.04 -0.03 0.07 -0.04 3.26 3.23 2gqjA8 HIS 44 HB3 -0.07 0.05 0.15 -0.04 3.20 3.29 2gqjA8 HIS 44 HD2 -0.03 0.01 0.04 -0.04 6.97 6.95 2gqjA8 HIS 44 HE1 -0.04 -0.11 0.00 -0.04 7.75 7.56 2gqjA8 MET 45 H 0.09 0.61 -0.01 -0.55 8.47 8.62 2gqjA8 MET 45 HA 0.06 -0.05 0.46 -0.75 4.52 4.23 2gqjA8 MET 45 HB2 0.03 -0.04 0.13 -0.04 2.15 2.23 2gqjA8 MET 45 HB3 -0.01 0.15 0.22 -0.04 2.03 2.35 2gqjA8 MET 45 HG2 0.00 0.06 0.26 -0.04 2.63 2.91 2gqjA8 MET 45 HG3 0.03 0.04 -0.28 -0.04 2.56 2.31 2gqjA8 MET 45 HE3 -0.15 -0.01 -0.06 -0.04 2.10 1.84 2gqjA8 GLU 46 H -0.01 0.16 -0.71 -0.55 8.60 7.50 2gqjA8 GLU 46 HA -0.00 0.09 0.44 -0.75 4.29 4.07 2gqjA8 GLU 46 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 2gqjA8 GLU 46 HB3 0.00 0.13 0.10 -0.04 1.99 2.18 2gqjA8 GLU 46 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 2gqjA8 GLU 46 HG3 -0.03 -0.07 -0.06 -0.04 2.34 2.14 2gqjA8 VAL 47 H -0.11 0.26 -0.26 -0.55 8.24 7.58 2gqjA8 VAL 47 HA -0.06 0.17 0.78 -0.75 4.13 4.27 2gqjA8 VAL 47 HB -0.08 -0.03 0.06 -0.04 2.12 2.03 2gqjA8 VAL 47 HG13 -0.04 0.01 -0.02 -0.04 0.97 0.88 2gqjA8 VAL 47 HG23 -0.18 0.01 0.09 -0.04 0.95 0.83 2gqjA8 CYS 48 H -0.24 0.52 0.02 -0.55 8.50 8.25 2gqjA8 CYS 48 HA -0.23 0.02 0.37 -0.75 4.58 3.99 2gqjA8 CYS 48 HB2 -0.40 0.07 0.06 -0.04 2.97 2.66 2gqjA8 CYS 48 HB3 -0.06 0.06 0.17 -0.04 2.97 3.10 2gqjA8 GLN 49 H -0.04 0.33 -0.17 -0.55 8.47 8.05 2gqjA8 GLN 49 HA -0.00 0.02 0.34 -0.75 4.36 3.96 2gqjA8 GLN 49 HB2 0.00 0.03 -0.00 -0.04 2.15 2.14 2gqjA8 GLN 49 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2gqjA8 GLN 49 HG2 -0.02 0.02 -0.10 -0.04 2.40 2.26 2gqjA8 GLN 49 HG3 -0.01 0.04 -0.12 -0.04 2.39 2.26 2gqjA8 GLN 49 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.89 2gqjA8 GLN 49 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2gqjA8 LYS 50 H -0.03 0.14 -0.43 -0.55 8.42 7.54 2gqjA8 LYS 50 HA -0.01 0.03 0.35 -0.75 4.32 3.93 2gqjA8 LYS 50 HB2 -0.02 0.00 0.13 -0.04 1.87 1.94 2gqjA8 LYS 50 HB3 -0.03 0.20 0.19 -0.04 1.79 2.10 2gqjA8 LYS 50 HG2 -0.01 -0.00 -0.25 -0.04 1.46 1.15 2gqjA8 LYS 50 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 2gqjA8 LYS 50 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 2gqjA8 LYS 50 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 2gqjA8 LYS 50 HE2 -0.02 0.03 0.04 -0.04 2.99 3.00 2gqjA8 LYS 50 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.92 2gqjA8 LEU 51 H -0.04 0.50 -0.24 -0.55 8.37 8.04 2gqjA8 LEU 51 HA -0.01 0.04 0.57 -0.75 4.35 4.20 2gqjA8 LEU 51 HB2 -0.05 0.13 0.20 -0.04 1.64 1.89 2gqjA8 LEU 51 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.52 2gqjA8 LEU 51 HG -0.04 0.03 -0.01 -0.04 1.64 1.58 2gqjA8 LEU 51 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 2gqjA8 LEU 51 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 2gqjA8 GLN 52 H -0.01 0.72 0.12 -0.55 8.47 8.75 2gqjA8 GLN 52 HA 0.02 -0.03 0.31 -0.75 4.36 3.90 2gqjA8 GLN 52 HB2 0.01 -0.07 0.02 -0.04 2.15 2.07 2gqjA8 GLN 52 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 2gqjA8 GLN 52 HG2 0.02 0.08 -0.36 -0.04 2.40 2.10 2gqjA8 GLN 52 HG3 0.02 -0.05 -0.04 -0.04 2.39 2.28 2gqjA8 GLN 52 HE21 0.02 0.06 -0.03 -0.04 6.97 6.97 2gqjA8 GLN 52 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 2gqjA8 ASP 53 H 0.01 0.55 -0.33 -0.55 8.40 8.08 2gqjA8 ASP 53 HA 0.02 0.01 0.34 -0.75 4.63 4.25 2gqjA8 ASP 53 HB2 0.01 0.03 0.07 -0.04 2.71 2.79 2gqjA8 ASP 53 HB3 0.01 0.06 0.07 -0.04 2.70 2.80 2gqjA8 ALA 54 H 0.01 0.26 -0.13 -0.55 8.40 8.00 2gqjA8 ALA 54 HA 0.02 0.01 0.38 -0.75 4.34 3.99 2gqjA8 ALA 54 HB3 0.01 -0.03 0.17 -0.04 1.41 1.53 2gqjA8 LEU 55 H 0.03 0.40 -0.00 -0.55 8.37 8.25 2gqjA8 LEU 55 HA 0.04 -0.07 0.36 -0.75 4.35 3.93 2gqjA8 LEU 55 HB2 0.06 0.07 0.09 -0.04 1.64 1.82 2gqjA8 LEU 55 HB3 0.11 -0.08 0.10 -0.04 1.64 1.73 2gqjA8 LEU 55 HG 0.03 -0.02 0.02 -0.04 1.64 1.63 2gqjA8 LEU 55 HD13 0.04 0.03 -0.04 -0.04 0.93 0.92 2gqjA8 LEU 55 HD23 0.05 -0.08 -0.19 -0.04 0.89 0.63 2gqjA8 LYS 56 H 0.06 0.46 -0.43 -0.55 8.42 7.95 2gqjA8 LYS 56 HA 0.13 -0.15 0.35 -0.75 4.32 3.91 2gqjA8 LYS 56 HB2 0.05 0.00 0.05 -0.04 1.87 1.94 2gqjA8 LYS 56 HB3 0.05 0.22 0.18 -0.04 1.79 2.20 2gqjA8 LYS 56 HG2 0.06 0.24 -0.20 -0.04 1.46 1.51 2gqjA8 LYS 56 HG3 0.07 -0.19 -0.29 -0.04 1.46 1.01 2gqjA8 LYS 56 HD2 0.03 -0.02 -0.12 -0.04 1.69 1.55 2gqjA8 LYS 56 HD3 0.03 -0.07 -0.12 -0.04 1.68 1.48 2gqjA8 LYS 56 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2gqjA8 LYS 56 HE3 0.03 0.06 -0.05 -0.04 2.99 2.99 2gqjA8 CYS 57 H 0.18 0.32 0.21 -0.55 8.50 8.66 2gqjA8 CYS 57 HA 0.12 0.22 0.61 -0.75 4.58 4.78 2gqjA8 CYS 57 HB2 0.28 0.24 0.24 -0.04 2.97 3.68 2gqjA8 CYS 57 HB3 0.28 -0.36 0.11 -0.04 2.97 2.96 2gqjA8 GLN 58 H 0.12 0.01 0.25 -0.55 8.47 8.30 2gqjA8 GLN 58 HA 0.00 0.30 0.94 -0.75 4.36 4.84 2gqjA8 GLN 58 HB2 -0.11 0.04 0.03 -0.04 2.15 2.07 2gqjA8 GLN 58 HB3 -0.02 0.12 -0.02 -0.04 2.02 2.05 2gqjA8 GLN 58 HG2 0.04 -0.06 0.17 -0.04 2.40 2.51 2gqjA8 GLN 58 HG3 -0.35 0.03 0.00 -0.04 2.39 2.04 2gqjA8 GLN 58 HE21 0.02 0.03 0.02 -0.04 6.97 7.01 2gqjA8 GLN 58 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 2gqjA8 HIS 59 H 0.04 -0.00 0.22 -0.55 8.41 8.12 2gqjA8 HIS 59 HA -0.14 0.16 0.48 -0.75 4.63 4.38 2gqjA8 HIS 59 HB2 -0.99 -0.09 0.18 -0.04 3.26 2.32 2gqjA8 HIS 59 HB3 -0.73 0.08 0.02 -0.04 3.20 2.53 2gqjA8 HIS 59 HD2 -0.05 -0.05 0.10 -0.04 6.97 6.93 2gqjA8 HIS 59 HE1 -0.05 0.01 0.01 -0.04 7.75 7.68 2gqjA8 CYS 60 H 0.16 -0.12 -0.07 -0.55 8.50 7.92 2gqjA8 CYS 60 HA 0.12 0.27 0.76 -0.75 4.58 4.98 2gqjA8 CYS 60 HB2 0.28 0.06 0.01 -0.04 2.97 3.28 2gqjA8 CYS 60 HB3 0.56 0.00 -0.02 -0.04 2.97 3.47 2gqjA8 ARG 61 H 0.14 -0.21 -0.49 -0.55 8.46 7.34 2gqjA8 ARG 61 HA 0.08 0.31 0.07 -0.75 4.34 4.05 2gqjA8 ARG 61 HB2 0.05 0.22 0.03 -0.04 1.90 2.16 2gqjA8 ARG 61 HB3 0.04 -0.04 0.12 -0.04 1.80 1.88 2gqjA8 ARG 61 HG2 0.02 0.07 -0.47 -0.04 1.67 1.25 2gqjA8 ARG 61 HG3 0.02 -0.02 -0.19 -0.04 1.67 1.44 2gqjA8 ARG 61 HD2 0.02 0.08 0.05 -0.04 3.22 3.33 2gqjA8 ARG 61 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 2gqjA8 LYS 62 H 0.20 -0.04 -0.08 -0.55 8.42 7.94 2gqjA8 LYS 62 HA 0.03 0.22 0.91 -0.75 4.32 4.73 2gqjA8 LYS 62 HB2 0.08 0.09 -0.23 -0.04 1.87 1.77 2gqjA8 LYS 62 HB3 0.17 -0.08 -0.05 -0.04 1.79 1.79 2gqjA8 LYS 62 HG2 -0.40 0.11 -0.17 -0.04 1.46 0.95 2gqjA8 LYS 62 HG3 -0.10 0.02 0.05 -0.04 1.46 1.38 2gqjA8 LYS 62 HD2 -0.04 0.03 -0.05 -0.04 1.69 1.59 2gqjA8 LYS 62 HD3 -0.14 -0.05 -0.07 -0.04 1.68 1.37 2gqjA8 LYS 62 HE2 -0.18 -0.03 -0.03 -0.04 2.99 2.71 2gqjA8 LYS 62 HE3 -0.38 0.04 -0.03 -0.04 2.99 2.58 2gqjA8 GLN 63 H -0.02 0.18 0.11 -0.55 8.47 8.19 2gqjA8 GLN 63 HA 0.13 0.12 0.55 -0.75 4.36 4.41 2gqjA8 GLN 63 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 2gqjA8 GLN 63 HB3 -0.02 -0.01 -0.03 -0.04 2.02 1.93 2gqjA8 GLN 63 HG2 0.04 0.10 -0.01 -0.04 2.40 2.50 2gqjA8 GLN 63 HG3 0.02 -0.04 -0.07 -0.04 2.39 2.26 2gqjA8 GLN 63 HE21 0.03 -0.09 -0.23 -0.04 6.97 6.64 2gqjA8 GLN 63 HE22 0.07 0.44 -0.05 -0.04 7.69 8.11 2gqjA8 PHE 64 H 0.25 0.25 -0.00 -0.55 8.34 8.28 2gqjA8 PHE 64 HA -0.05 0.19 0.91 -0.75 4.62 4.91 2gqjA8 PHE 64 HB2 -0.03 0.13 0.10 -0.04 3.15 3.31 2gqjA8 PHE 64 HB3 -0.04 -0.09 -0.01 -0.04 3.06 2.89 2gqjA8 PHE 64 HD2 -0.09 0.04 -0.17 -0.04 7.28 7.02 2gqjA8 PHE 64 HE2 -0.29 -0.02 -0.07 -0.04 7.38 6.96 2gqjA8 PHE 64 HZ -1.22 -0.01 -0.06 -0.04 7.32 6.00 2gqjA8 LYS 65 H 0.02 0.22 0.06 -0.55 8.42 8.16 2gqjA8 LYS 65 HA 0.04 0.17 0.63 -0.75 4.32 4.41 2gqjA8 LYS 65 HB2 -0.00 0.01 0.12 -0.04 1.87 1.96 2gqjA8 LYS 65 HB3 0.01 -0.00 0.22 -0.04 1.79 1.99 2gqjA8 LYS 65 HG2 -0.00 0.05 0.03 -0.04 1.46 1.49 2gqjA8 LYS 65 HG3 0.01 0.00 -0.04 -0.04 1.46 1.39 2gqjA8 LYS 65 HD2 -0.03 0.07 -0.09 -0.04 1.69 1.60 2gqjA8 LYS 65 HD3 -0.04 -0.11 -0.20 -0.04 1.68 1.29 2gqjA8 LYS 65 HE2 -0.07 -0.04 0.02 -0.04 2.99 2.86 2gqjA8 LYS 65 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 2gqjA8 SER 66 H 0.13 0.25 -0.79 -0.55 8.46 7.50 2gqjA8 SER 66 HA 0.05 0.09 0.52 -0.75 4.49 4.39 2gqjA8 SER 66 HB2 0.05 -0.13 0.04 -0.04 3.95 3.86 2gqjA8 SER 66 HB3 0.05 0.27 -0.10 -0.04 3.93 4.10 2gqjA8 LYS 67 H 0.03 0.22 0.12 -0.55 8.42 8.23 2gqjA8 LYS 67 HA 0.02 0.18 0.46 -0.75 4.32 4.22 2gqjA8 LYS 67 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 2gqjA8 LYS 67 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 2gqjA8 LYS 67 HG2 0.01 0.03 -0.00 -0.04 1.46 1.46 2gqjA8 LYS 67 HG3 0.01 0.00 0.03 -0.04 1.46 1.45 2gqjA8 LYS 67 HD2 0.01 0.02 0.02 -0.04 1.69 1.71 2gqjA8 LYS 67 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2gqjA8 LYS 67 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2gqjA8 LYS 67 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2gqjA8 ALA 68 H 0.02 0.09 -0.03 -0.55 8.40 7.94 2gqjA8 ALA 68 HA 0.03 0.12 0.42 -0.75 4.34 4.16 2gqjA8 ALA 68 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 2gqjA8 GLY 69 H 0.04 0.01 -0.37 -0.55 8.43 7.56 2gqjA8 GLY 69 HA2 0.05 0.07 0.32 -0.51 4.01 3.94 2gqjA8 GLY 69 HA3 0.10 0.06 0.21 -0.51 4.01 3.87 2gqjA8 LEU 70 H -0.04 0.30 -0.44 -0.55 8.37 7.64 2gqjA8 LEU 70 HA -0.61 0.03 0.46 -0.75 4.35 3.47 2gqjA8 LEU 70 HB2 -0.18 0.04 0.17 -0.04 1.64 1.63 2gqjA8 LEU 70 HB3 -0.08 0.09 0.22 -0.04 1.64 1.84 2gqjA8 LEU 70 HG -0.09 -0.08 -0.15 -0.04 1.64 1.28 2gqjA8 LEU 70 HD13 -0.38 0.00 0.09 -0.04 0.93 0.60 2gqjA8 LEU 70 HD23 -0.02 0.08 0.05 -0.04 0.89 0.96 2gqjA8 ASN 71 H -0.03 0.39 0.02 -0.55 8.53 8.36 2gqjA8 ASN 71 HA -0.03 0.04 0.36 -0.75 4.76 4.37 2gqjA8 ASN 71 HB2 0.03 0.09 0.18 -0.04 2.88 3.14 2gqjA8 ASN 71 HB3 -0.01 0.01 0.01 -0.04 2.79 2.76 2gqjA8 ASN 71 HD21 0.01 -0.05 0.04 -0.04 7.03 6.99 2gqjA8 ASN 71 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.66 2gqjA8 TYR 72 H 0.12 0.37 -0.27 -0.55 8.29 7.96 2gqjA8 TYR 72 HA -0.04 0.04 0.40 -0.75 4.56 4.21 2gqjA8 TYR 72 HB2 -0.01 0.01 0.07 -0.04 3.06 3.09 2gqjA8 TYR 72 HB3 0.00 0.06 0.05 -0.04 2.98 3.05 2gqjA8 TYR 72 HD2 -0.01 -0.00 -0.17 -0.04 7.15 6.92 2gqjA8 TYR 72 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.76 2gqjA8 HIS 73 H 0.14 0.51 -0.08 -0.55 8.41 8.43 2gqjA8 HIS 73 HA 0.05 -0.03 0.41 -0.75 4.63 4.30 2gqjA8 HIS 73 HB2 -0.00 -0.05 0.14 -0.04 3.26 3.31 2gqjA8 HIS 73 HB3 -0.43 0.13 0.36 -0.04 3.20 3.22 2gqjA8 HIS 73 HD2 -0.44 0.02 0.05 -0.04 6.97 6.56 2gqjA8 HIS 73 HE1 0.17 0.00 -0.04 -0.04 7.75 7.84 2gqjA8 THR 74 H -0.14 0.80 -0.00 -0.55 8.28 8.39 2gqjA8 THR 74 HA -0.74 -0.13 0.47 -0.75 4.39 3.23 2gqjA8 THR 74 HB -0.07 0.08 0.07 -0.04 4.32 4.36 2gqjA8 THR 74 HG23 0.06 0.01 -0.00 -0.04 1.22 1.25 2gqjA8 MET 75 H -0.14 0.57 -0.12 -0.55 8.47 8.24 2gqjA8 MET 75 HA -0.13 0.02 0.30 -0.75 4.52 3.96 2gqjA8 MET 75 HB2 -0.14 0.13 0.16 -0.04 2.15 2.26 2gqjA8 MET 75 HB3 -0.28 -0.01 0.08 -0.04 2.03 1.78 2gqjA8 MET 75 HG2 -0.12 -0.02 0.07 -0.04 2.63 2.52 2gqjA8 MET 75 HG3 -0.16 -0.08 -0.01 -0.04 2.56 2.27 2gqjA8 MET 75 HE3 -0.44 -0.01 -0.09 -0.04 2.10 1.52 2gqjA8 ALA 76 H -0.18 0.54 -0.42 -0.55 8.40 7.79 2gqjA8 ALA 76 HA -0.13 0.03 0.59 -0.75 4.34 4.08 2gqjA8 ALA 76 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 2gqjA8 GLU 77 H -0.28 0.65 0.18 -0.55 8.60 8.61 2gqjA8 GLU 77 HA -0.11 -0.01 0.46 -0.75 4.29 3.88 2gqjA8 GLU 77 HB2 -0.82 0.21 0.21 -0.04 2.09 1.65 2gqjA8 GLU 77 HB3 -0.54 -0.05 0.02 -0.04 1.99 1.38 2gqjA8 GLU 77 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.30 2gqjA8 GLU 77 HG3 -0.06 -0.02 0.06 -0.04 2.34 2.28 2gqjA8 HIS 78 H -0.70 0.10 0.10 -0.55 8.41 7.36 2gqjA8 HIS 78 HA -0.20 0.09 0.73 -0.75 4.63 4.50 2gqjA8 HIS 78 HB2 -0.24 -0.01 0.28 -0.04 3.26 3.26 2gqjA8 HIS 78 HB3 -0.56 -0.02 0.13 -0.04 3.20 2.71 2gqjA8 HIS 78 HD2 0.03 -0.04 0.12 -0.04 6.97 7.02 2gqjA8 HIS 78 HE1 0.08 0.06 -0.10 -0.04 7.75 7.75 2gqjA8 SER 79 H -0.07 0.31 -0.13 -0.55 8.46 8.02 2gqjA8 SER 79 HA -0.08 0.14 0.60 -0.75 4.49 4.39 2gqjA8 SER 79 HB2 -0.07 -0.18 0.10 -0.04 3.95 3.77 2gqjA8 SER 79 HB3 -0.09 0.33 0.06 -0.04 3.93 4.19 2gqjA8 ALA 80 H -0.05 0.18 0.08 -0.55 8.40 8.06 2gqjA8 ALA 80 HA -0.03 0.09 0.72 -0.75 4.34 4.36 2gqjA8 ALA 80 HB3 -0.03 0.02 -0.03 -0.04 1.41 1.34 2gqjA8 LYS 81 H -0.02 0.15 0.13 -0.55 8.42 8.11 2gqjA8 LYS 81 HA -0.02 0.20 0.78 -0.75 4.32 4.52 2gqjA8 LYS 81 HB2 -0.02 0.02 0.14 -0.04 1.87 1.97 2gqjA8 LYS 81 HB3 -0.02 -0.06 0.11 -0.04 1.79 1.77 2gqjA8 LYS 81 HG2 -0.03 -0.01 -0.05 -0.04 1.46 1.32 2gqjA8 LYS 81 HG3 -0.02 0.00 0.03 -0.04 1.46 1.43 2gqjA8 LYS 81 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.65 2gqjA8 LYS 81 HD3 -0.02 0.07 0.12 -0.04 1.68 1.80 2gqjA8 LYS 81 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 2gqjA8 LYS 81 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 2gqjA8 PRO 82 HA -0.01 0.12 0.37 -0.51 4.44 4.41 2gqjA8 PRO 82 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 2gqjA8 PRO 82 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2gqjA8 PRO 82 HG2 -0.01 0.01 -0.00 -0.04 2.03 1.99 2gqjA8 PRO 82 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 2gqjA8 PRO 82 HD2 -0.02 0.06 0.23 -0.04 3.68 3.91 2gqjA8 PRO 82 HD3 -0.02 0.19 0.23 -0.04 3.65 4.01 2gqjA8 SER 83 H -0.01 -0.07 -0.87 -0.55 8.46 6.96 2gqjA8 SER 83 HA -0.01 0.04 0.46 -0.75 4.49 4.23 2gqjA8 SER 83 HB2 -0.01 0.03 0.00 -0.04 3.95 3.93 2gqjA8 SER 83 HB3 -0.01 -0.01 -0.00 -0.04 3.93 3.87 2gqjA8 ASP 84 H -0.00 0.14 0.08 -0.55 8.40 8.07 2gqjA8 ASP 84 HA -0.00 0.08 0.58 -0.75 4.63 4.53 2gqjA8 ASP 84 HB2 -0.00 0.18 -0.22 -0.04 2.71 2.63 2gqjA8 ASP 84 HB3 -0.00 -0.03 0.06 -0.04 2.70 2.69 2gqjA8 ALA 85 H -0.00 0.28 0.12 -0.55 8.40 8.26 2gqjA8 ALA 85 HA -0.00 0.09 0.82 -0.75 4.34 4.50 2gqjA8 ALA 85 HB3 -0.00 0.04 -0.02 -0.04 1.41 1.39 2gqjA8 GLU 86 H -0.00 0.03 0.17 -0.55 8.60 8.25 2gqjA8 GLU 86 HA -0.00 0.23 0.95 -0.75 4.29 4.71 2gqjA8 GLU 86 HB2 -0.00 -0.08 0.10 -0.04 2.09 2.07 2gqjA8 GLU 86 HB3 0.00 0.02 -0.00 -0.04 1.99 1.96 2gqjA8 GLU 86 HG2 0.00 0.00 -0.04 -0.04 2.34 2.26 2gqjA8 GLU 86 HG3 0.00 0.12 -0.05 -0.04 2.34 2.37 2gqjA8 ALA 87 H -0.00 -0.04 0.18 -0.55 8.40 7.99 2gqjA8 ALA 87 HA -0.00 0.15 0.53 -0.75 4.34 4.27 2gqjA8 ALA 87 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 2gqjA8 SER 88 H -0.00 0.18 0.11 -0.55 8.46 8.20 2gqjA8 SER 88 HA -0.00 0.16 0.86 -0.75 4.49 4.76 2gqjA8 SER 88 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 2gqjA8 SER 88 HB3 -0.00 0.09 -0.13 -0.04 3.93 3.85 2gqjA8 GLU 89 H -0.00 0.32 0.15 -0.55 8.60 8.52 2gqjA8 GLU 89 HA -0.00 0.13 0.44 -0.75 4.29 4.11 2gqjA8 GLU 89 HB2 -0.00 -0.05 0.10 -0.04 2.09 2.10 2gqjA8 GLU 89 HB3 -0.00 0.15 -0.12 -0.04 1.99 1.97 2gqjA8 GLU 89 HG2 -0.00 0.01 -0.15 -0.04 2.34 2.16 2gqjA8 GLU 89 HG3 -0.00 -0.06 -0.17 -0.04 2.34 2.06 2gqjA8 GLY 90 H -0.00 0.19 -0.01 -0.55 8.43 8.06 2gqjA8 GLY 90 HA2 -0.00 0.03 0.34 -0.51 4.01 3.87 2gqjA8 GLY 90 HA3 -0.00 0.22 0.93 -0.51 4.01 4.65 2gqjA8 GLY 91 H -0.00 0.19 -0.18 -0.55 8.43 7.90 2gqjA8 GLY 91 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 2gqjA8 GLY 91 HA3 -0.00 0.05 0.25 -0.51 4.01 3.80 2gqjA8 GLU 92 H -0.00 0.08 0.27 -0.55 8.60 8.40 2gqjA8 GLU 92 HA -0.00 -0.07 0.40 -0.75 4.29 3.86 2gqjA8 GLU 92 HB2 -0.00 -0.02 0.21 -0.04 2.09 2.23 2gqjA8 GLU 92 HB3 -0.00 0.00 0.15 -0.04 1.99 2.10 2gqjA8 GLU 92 HG2 -0.00 0.21 -0.05 -0.04 2.34 2.46 2gqjA8 GLU 92 HG3 -0.00 -0.07 0.08 -0.04 2.34 2.32 2gqjA8 SER 93 H -0.00 -0.01 0.20 -0.55 8.46 8.10 2gqjA8 SER 93 HA -0.00 0.07 0.34 -0.75 4.49 4.15 2gqjA8 SER 93 HB2 -0.00 -0.00 0.15 -0.04 3.95 4.06 2gqjA8 SER 93 HB3 -0.00 -0.00 0.02 -0.04 3.93 3.90 2gqjA8 GLY 94 H -0.00 0.05 0.02 -0.55 8.43 7.95 2gqjA8 GLY 94 HA2 -0.00 0.06 0.40 -0.51 4.01 3.97 2gqjA8 GLY 94 HA3 -0.00 0.07 0.40 -0.51 4.01 3.97 2gqjA8 PRO 95 HA 0.00 0.01 0.49 -0.51 4.44 4.44 2gqjA8 PRO 95 HB2 0.00 0.16 0.01 -0.04 2.28 2.41 2gqjA8 PRO 95 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 2gqjA8 PRO 95 HG2 0.00 0.06 0.04 -0.04 2.03 2.09 2gqjA8 PRO 95 HG3 0.00 0.02 0.06 -0.04 2.03 2.06 2gqjA8 PRO 95 HD2 -0.00 0.14 0.12 -0.04 3.68 3.90 2gqjA8 PRO 95 HD3 0.00 0.03 0.11 -0.04 3.65 3.75 2gqjA8 SER 96 H 0.00 0.05 0.19 -0.55 8.46 8.15 2gqjA8 SER 96 HA 0.00 0.15 0.62 -0.75 4.49 4.50 2gqjA8 SER 96 HB2 0.00 0.02 0.12 -0.04 3.95 4.04 2gqjA8 SER 96 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 2gqjA8 SER 97 H 0.00 0.15 0.18 -0.55 8.46 8.25 2gqjA8 SER 97 HA 0.00 0.18 0.89 -0.75 4.49 4.80 2gqjA8 SER 97 HB2 0.00 -0.07 0.10 -0.04 3.95 3.93 2gqjA8 SER 97 HB3 0.00 0.04 -0.07 -0.04 3.93 3.86 2gqjA8 GLY 98 H 0.00 0.09 0.05 -0.55 8.43 8.03 2gqjA8 GLY 98 HA2 0.00 0.25 0.68 -0.51 4.01 4.44 2gqjA8 GLY 98 HA3 0.00 0.05 0.18 -0.51 4.01 3.73