============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 21 1.040 -3.174 1.281 7.880 -99.200 -91.000 TRP6 21 1.020 -3.760 -0.300 6.230 -99.200 -91.000 PHE 32 1.000 3.149 -15.630 6.405 -99.200 -91.000 HIS 57 0.900 7.210 -4.804 -7.327 -99.200 -91.000 PHE 61 1.000 8.172 -9.588 -3.639 -99.200 -91.000 PHE 69 1.000 -0.487 -6.344 0.855 -99.200 -91.000 PHE 74 1.000 -3.977 0.472 -5.337 -99.200 -91.000 HIS 85 0.900 -17.379 10.453 7.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4qA2 GLY 1 HA2 -0.00 -0.00 0.13 -0.51 4.01 3.62 1x4qA2 GLY 1 HA3 -0.00 -0.01 0.18 -0.51 4.01 3.66 1x4qA2 SER 2 H -0.00 0.13 0.03 -0.55 8.46 8.07 1x4qA2 SER 2 HA 0.00 0.00 0.38 -0.75 4.49 4.12 1x4qA2 SER 2 HB2 -0.00 0.04 -0.49 -0.04 3.95 3.47 1x4qA2 SER 2 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.97 1x4qA2 SER 3 H -0.01 0.65 -0.42 -0.55 8.46 8.13 1x4qA2 SER 3 HA -0.01 -0.02 0.33 -0.75 4.49 4.03 1x4qA2 SER 3 HB2 -0.01 -0.00 -0.51 -0.04 3.95 3.39 1x4qA2 SER 3 HB3 -0.01 0.04 0.25 -0.04 3.93 4.16 1x4qA2 GLY 4 H -0.01 0.05 0.09 -0.55 8.43 8.01 1x4qA2 GLY 4 HA2 -0.00 0.25 0.83 -0.51 4.01 4.58 1x4qA2 GLY 4 HA3 -0.00 -0.08 0.33 -0.51 4.01 3.75 1x4qA2 SER 5 H -0.00 0.04 0.09 -0.55 8.46 8.05 1x4qA2 SER 5 HA -0.00 -0.06 0.38 -0.75 4.49 4.05 1x4qA2 SER 5 HB2 -0.01 -0.05 -0.31 -0.04 3.95 3.55 1x4qA2 SER 5 HB3 -0.01 0.22 0.06 -0.04 3.93 4.15 1x4qA2 SER 6 H -0.00 -0.03 0.12 -0.55 8.46 8.01 1x4qA2 SER 6 HA 0.01 0.28 0.85 -0.75 4.49 4.87 1x4qA2 SER 6 HB2 0.01 -0.10 0.12 -0.04 3.95 3.94 1x4qA2 SER 6 HB3 0.01 0.07 0.04 -0.04 3.93 4.01 1x4qA2 GLY 7 H -0.00 -0.06 0.13 -0.55 8.43 7.96 1x4qA2 GLY 7 HA2 -0.01 0.16 0.39 -0.51 4.01 4.04 1x4qA2 GLY 7 HA3 -0.01 -0.04 0.35 -0.51 4.01 3.80 1x4qA2 MET 8 H -0.02 0.01 -0.05 -0.55 8.47 7.87 1x4qA2 MET 8 HA -0.03 -0.03 0.33 -0.75 4.52 4.04 1x4qA2 MET 8 HB2 -0.04 0.09 -0.55 -0.04 2.15 1.61 1x4qA2 MET 8 HB3 -0.06 0.06 0.31 -0.04 2.03 2.30 1x4qA2 MET 8 HG2 -0.04 -0.04 -0.03 -0.04 2.63 2.49 1x4qA2 MET 8 HG3 -0.04 0.03 -0.08 -0.04 2.56 2.43 1x4qA2 MET 8 HE3 -0.06 0.00 -0.36 -0.04 2.10 1.64 1x4qA2 ALA 9 H -0.05 0.59 -0.25 -0.55 8.40 8.15 1x4qA2 ALA 9 HA -0.04 0.32 0.53 -0.75 4.34 4.39 1x4qA2 ALA 9 HB3 -0.02 -0.03 -0.15 -0.04 1.41 1.17 1x4qA2 LEU 10 H -0.05 0.19 0.24 -0.55 8.37 8.20 1x4qA2 LEU 10 HA -0.05 0.13 0.64 -0.75 4.35 4.32 1x4qA2 LEU 10 HB2 -0.05 -0.01 0.06 -0.04 1.64 1.59 1x4qA2 LEU 10 HB3 -0.06 -0.12 0.04 -0.04 1.64 1.46 1x4qA2 LEU 10 HG -0.09 0.06 -0.12 -0.04 1.64 1.45 1x4qA2 LEU 10 HD13 -0.10 0.04 -0.28 -0.04 0.93 0.55 1x4qA2 LEU 10 HD23 -0.10 0.00 -0.10 -0.04 0.89 0.65 1x4qA2 SER 11 H -0.03 0.10 0.20 -0.55 8.46 8.18 1x4qA2 SER 11 HA -0.02 0.26 0.60 -0.75 4.49 4.57 1x4qA2 SER 11 HB2 -0.02 -0.10 0.14 -0.04 3.95 3.92 1x4qA2 SER 11 HB3 -0.02 -0.05 0.20 -0.04 3.93 4.02 1x4qA2 LYS 12 H -0.01 0.23 0.19 -0.55 8.42 8.27 1x4qA2 LYS 12 HA -0.01 0.13 0.39 -0.75 4.32 4.08 1x4qA2 LYS 12 HB2 -0.01 0.05 0.17 -0.04 1.87 2.04 1x4qA2 LYS 12 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 1x4qA2 LYS 12 HG2 -0.00 0.03 -0.01 -0.04 1.46 1.43 1x4qA2 LYS 12 HG3 -0.00 -0.01 0.10 -0.04 1.46 1.50 1x4qA2 LYS 12 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1x4qA2 LYS 12 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 1x4qA2 LYS 12 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1x4qA2 LYS 12 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1x4qA2 ARG 13 H -0.01 0.06 -0.21 -0.55 8.46 7.74 1x4qA2 ARG 13 HA -0.01 0.17 0.54 -0.75 4.34 4.29 1x4qA2 ARG 13 HB2 -0.01 0.09 0.03 -0.04 1.90 1.97 1x4qA2 ARG 13 HB3 -0.01 0.03 0.05 -0.04 1.80 1.83 1x4qA2 ARG 13 HG2 -0.01 -0.00 0.03 -0.04 1.67 1.65 1x4qA2 ARG 13 HG3 -0.02 -0.14 -0.04 -0.04 1.67 1.44 1x4qA2 ARG 13 HD2 -0.01 0.05 -0.12 -0.04 3.22 3.09 1x4qA2 ARG 13 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 1x4qA2 GLU 14 H -0.02 0.01 -0.38 -0.55 8.60 7.66 1x4qA2 GLU 14 HA -0.03 0.17 0.48 -0.75 4.29 4.15 1x4qA2 GLU 14 HB2 -0.04 -0.06 0.23 -0.04 2.09 2.19 1x4qA2 GLU 14 HB3 -0.05 0.08 -0.01 -0.04 1.99 1.97 1x4qA2 GLU 14 HG2 -0.04 0.11 0.04 -0.04 2.34 2.40 1x4qA2 GLU 14 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 1x4qA2 LEU 15 H -0.03 0.63 -0.04 -0.55 8.37 8.39 1x4qA2 LEU 15 HA -0.04 0.06 0.40 -0.75 4.35 4.02 1x4qA2 LEU 15 HB2 -0.02 0.10 0.04 -0.04 1.64 1.72 1x4qA2 LEU 15 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 1x4qA2 LEU 15 HG -0.05 -0.07 -0.02 -0.04 1.64 1.47 1x4qA2 LEU 15 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.81 1x4qA2 LEU 15 HD23 -0.03 -0.02 0.07 -0.04 0.89 0.87 1x4qA2 ASP 16 H -0.01 0.22 -0.56 -0.55 8.40 7.51 1x4qA2 ASP 16 HA 0.01 0.00 0.38 -0.75 4.63 4.27 1x4qA2 ASP 16 HB2 -0.00 0.08 0.19 -0.04 2.71 2.94 1x4qA2 ASP 16 HB3 0.01 0.04 -0.05 -0.04 2.70 2.65 1x4qA2 GLU 17 H -0.00 0.34 -0.45 -0.55 8.60 7.94 1x4qA2 GLU 17 HA 0.04 0.07 0.43 -0.75 4.29 4.08 1x4qA2 GLU 17 HB2 -0.02 0.18 0.13 -0.04 2.09 2.34 1x4qA2 GLU 17 HB3 -0.00 -0.01 -0.05 -0.04 1.99 1.88 1x4qA2 GLU 17 HG2 0.02 -0.05 0.00 -0.04 2.34 2.27 1x4qA2 GLU 17 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1x4qA2 LEU 18 H 0.01 0.27 -0.45 -0.55 8.37 7.65 1x4qA2 LEU 18 HA 0.09 0.09 0.54 -0.75 4.35 4.32 1x4qA2 LEU 18 HB2 -0.01 0.16 0.19 -0.04 1.64 1.94 1x4qA2 LEU 18 HB3 0.03 -0.09 -0.04 -0.04 1.64 1.50 1x4qA2 LEU 18 HG -0.12 -0.03 -0.04 -0.04 1.64 1.40 1x4qA2 LEU 18 HD13 -0.34 -0.01 -0.12 -0.04 0.93 0.42 1x4qA2 LEU 18 HD23 -0.12 0.01 -0.13 -0.04 0.89 0.61 1x4qA2 LYS 19 H 0.05 0.54 -0.03 -0.55 8.42 8.44 1x4qA2 LYS 19 HA 0.07 -0.05 0.37 -0.75 4.32 3.96 1x4qA2 LYS 19 HB2 0.04 0.19 0.21 -0.04 1.87 2.26 1x4qA2 LYS 19 HB3 0.04 0.02 0.03 -0.04 1.79 1.84 1x4qA2 LYS 19 HG2 0.03 -0.05 0.02 -0.04 1.46 1.41 1x4qA2 LYS 19 HG3 0.03 -0.04 0.04 -0.04 1.46 1.45 1x4qA2 LYS 19 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 1x4qA2 LYS 19 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 1x4qA2 LYS 19 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1x4qA2 LYS 19 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1x4qA2 PRO 20 HA 0.04 0.02 0.41 -0.51 4.44 4.40 1x4qA2 PRO 20 HB2 0.06 0.04 -0.02 -0.04 2.28 2.32 1x4qA2 PRO 20 HB3 0.04 -0.01 0.08 -0.04 2.02 2.09 1x4qA2 PRO 20 HG2 0.11 0.23 -0.06 -0.04 2.03 2.27 1x4qA2 PRO 20 HG3 0.05 0.03 0.04 -0.04 2.03 2.11 1x4qA2 PRO 20 HD2 0.08 -0.00 -0.55 -0.04 3.68 3.17 1x4qA2 PRO 20 HD3 0.05 0.12 0.13 -0.04 3.65 3.91 1x4qA2 TRP 21 H 0.25 0.32 -0.71 -0.55 7.97 7.28 1x4qA2 TRP 21 HA -0.01 0.12 0.70 -0.75 4.62 4.68 1x4qA2 TRP 21 HB2 -0.01 0.21 0.14 -0.04 3.23 3.53 1x4qA2 TRP 21 HB3 -0.01 -0.02 0.15 -0.04 3.23 3.31 1x4qA2 TRP 21 HD1 -0.01 0.07 0.03 -0.04 7.22 7.27 1x4qA2 TRP 21 HE1 -0.02 0.05 -0.04 -0.04 10.20 10.15 1x4qA2 TRP 21 HE3 -0.03 0.03 -0.53 -0.04 7.59 7.03 1x4qA2 TRP 21 HZ2 -0.04 0.04 -0.00 -0.04 7.44 7.40 1x4qA2 TRP 21 HZ3 -0.13 -0.08 -0.09 -0.04 7.13 6.79 1x4qA2 TRP 21 HH2 -0.08 0.08 -0.04 -0.04 7.19 7.10 1x4qA2 ILE 22 H 0.24 0.61 0.01 -0.55 8.25 8.56 1x4qA2 ILE 22 HA 0.29 0.09 0.79 -0.75 4.18 4.59 1x4qA2 ILE 22 HB 0.17 0.09 0.12 -0.04 1.89 2.24 1x4qA2 ILE 22 HG12 0.33 -0.04 -0.07 -0.04 1.49 1.66 1x4qA2 ILE 22 HG13 0.31 0.20 -0.07 -0.04 1.21 1.60 1x4qA2 ILE 22 HG23 0.30 -0.06 -0.01 -0.04 0.93 1.11 1x4qA2 ILE 22 HD13 0.12 -0.01 -0.14 -0.04 0.88 0.81 1x4qA2 GLU 23 H 0.08 0.68 0.17 -0.55 8.60 8.99 1x4qA2 GLU 23 HA 0.04 -0.02 0.36 -0.75 4.29 3.91 1x4qA2 GLU 23 HB2 0.02 0.08 0.11 -0.04 2.09 2.27 1x4qA2 GLU 23 HB3 0.01 0.02 -0.01 -0.04 1.99 1.96 1x4qA2 GLU 23 HG2 0.03 -0.09 0.06 -0.04 2.34 2.30 1x4qA2 GLU 23 HG3 0.04 0.14 0.07 -0.04 2.34 2.55 1x4qA2 LYS 24 H -0.06 0.12 -0.73 -0.55 8.42 7.21 1x4qA2 LYS 24 HA -0.08 0.15 0.57 -0.75 4.32 4.21 1x4qA2 LYS 24 HB2 -0.16 -0.00 -0.02 -0.04 1.87 1.65 1x4qA2 LYS 24 HB3 -0.11 0.09 0.02 -0.04 1.79 1.75 1x4qA2 LYS 24 HG2 -0.29 -0.05 -0.13 -0.04 1.46 0.95 1x4qA2 LYS 24 HG3 -0.46 -0.00 -0.09 -0.04 1.46 0.87 1x4qA2 LYS 24 HD2 -0.22 -0.04 0.01 -0.04 1.69 1.39 1x4qA2 LYS 24 HD3 -0.28 0.13 0.13 -0.04 1.68 1.61 1x4qA2 LYS 24 HE2 -0.50 -0.05 -0.03 -0.04 2.99 2.37 1x4qA2 LYS 24 HE3 -0.40 -0.00 0.01 -0.04 2.99 2.55 1x4qA2 THR 25 H -0.24 0.24 -0.20 -0.55 8.28 7.54 1x4qA2 THR 25 HA -0.24 0.08 0.41 -0.75 4.39 3.88 1x4qA2 THR 25 HB -0.08 -0.01 0.23 -0.04 4.32 4.42 1x4qA2 THR 25 HG23 -0.13 -0.03 -0.05 -0.04 1.22 0.97 1x4qA2 VAL 26 H 0.06 0.75 -0.05 -0.55 8.24 8.46 1x4qA2 VAL 26 HA 0.19 0.00 0.36 -0.75 4.13 3.93 1x4qA2 VAL 26 HB 0.03 0.13 0.02 -0.04 2.12 2.25 1x4qA2 VAL 26 HG13 -0.06 -0.01 0.05 -0.04 0.97 0.91 1x4qA2 VAL 26 HG23 0.23 -0.02 -0.03 -0.04 0.95 1.09 1x4qA2 LYS 27 H -0.05 0.32 -0.70 -0.55 8.42 7.43 1x4qA2 LYS 27 HA -0.14 -0.14 0.24 -0.75 4.32 3.52 1x4qA2 LYS 27 HB2 -0.04 0.09 0.02 -0.04 1.87 1.90 1x4qA2 LYS 27 HB3 -0.07 0.20 -0.00 -0.04 1.79 1.89 1x4qA2 LYS 27 HG2 -0.04 0.02 -0.23 -0.04 1.46 1.17 1x4qA2 LYS 27 HG3 -0.03 -0.07 -0.45 -0.04 1.46 0.88 1x4qA2 LYS 27 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 1x4qA2 LYS 27 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.53 1x4qA2 LYS 27 HE2 0.03 0.06 -0.04 -0.04 2.99 3.00 1x4qA2 LYS 27 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1x4qA2 ARG 28 H -0.09 0.43 -0.24 -0.55 8.46 8.00 1x4qA2 ARG 28 HA -0.07 0.12 0.56 -0.75 4.34 4.20 1x4qA2 ARG 28 HB2 -0.09 -0.01 0.06 -0.04 1.90 1.82 1x4qA2 ARG 28 HB3 -0.11 0.08 0.23 -0.04 1.80 1.96 1x4qA2 ARG 28 HG2 -0.06 -0.04 -0.13 -0.04 1.67 1.39 1x4qA2 ARG 28 HG3 -0.05 0.01 -0.24 -0.04 1.67 1.34 1x4qA2 ARG 28 HD2 -0.09 -0.01 -0.02 -0.04 3.22 3.06 1x4qA2 ARG 28 HD3 -0.06 -0.02 -0.05 -0.04 3.22 3.05 1x4qA2 VAL 29 H -0.04 0.60 0.08 -0.55 8.24 8.33 1x4qA2 VAL 29 HA -0.01 0.06 0.37 -0.75 4.13 3.80 1x4qA2 VAL 29 HB 0.11 -0.04 0.11 -0.04 2.12 2.26 1x4qA2 VAL 29 HG13 0.12 -0.00 -0.07 -0.04 0.97 0.98 1x4qA2 VAL 29 HG23 0.06 0.03 -0.03 -0.04 0.95 0.97 1x4qA2 LEU 30 H -0.19 0.41 -0.11 -0.55 8.37 7.93 1x4qA2 LEU 30 HA -0.19 0.16 0.70 -0.75 4.35 4.26 1x4qA2 LEU 30 HB2 -1.24 -0.31 0.12 -0.04 1.64 0.18 1x4qA2 LEU 30 HB3 -1.27 0.03 0.09 -0.04 1.64 0.45 1x4qA2 LEU 30 HG -0.21 0.14 0.16 -0.04 1.64 1.69 1x4qA2 LEU 30 HD13 -0.19 -0.03 0.02 -0.04 0.93 0.69 1x4qA2 LEU 30 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.80 1x4qA2 GLY 31 H -0.26 0.09 -0.41 -0.55 8.43 7.30 1x4qA2 GLY 31 HA2 -0.07 0.13 0.43 -0.51 4.01 4.00 1x4qA2 GLY 31 HA3 -0.02 0.10 0.71 -0.51 4.01 4.29 1x4qA2 PHE 32 H -0.75 -0.21 -0.22 -0.55 8.34 6.61 1x4qA2 PHE 32 HA 0.00 0.22 0.92 -0.75 4.62 5.00 1x4qA2 PHE 32 HB2 0.00 0.02 -0.00 -0.04 3.15 3.13 1x4qA2 PHE 32 HB3 0.00 0.05 -0.09 -0.04 3.06 2.98 1x4qA2 PHE 32 HD2 0.01 0.18 -0.31 -0.04 7.28 7.11 1x4qA2 PHE 32 HE2 0.01 0.00 -0.07 -0.04 7.38 7.28 1x4qA2 PHE 32 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 1x4qA2 SER 33 H -0.69 -0.13 0.04 -0.55 8.46 7.13 1x4qA2 SER 33 HA -0.12 -0.08 0.01 -0.75 4.49 3.54 1x4qA2 SER 33 HB2 -0.01 0.03 -0.45 -0.04 3.95 3.47 1x4qA2 SER 33 HB3 0.04 0.06 0.21 -0.04 3.93 4.19 1x4qA2 GLU 34 H -0.00 0.11 0.08 -0.55 8.60 8.25 1x4qA2 GLU 34 HA 0.13 0.34 0.95 -0.75 4.29 4.96 1x4qA2 GLU 34 HB2 0.22 0.04 -0.01 -0.04 2.09 2.30 1x4qA2 GLU 34 HB3 0.05 -0.23 0.02 -0.04 1.99 1.79 1x4qA2 GLU 34 HG2 0.17 0.09 0.02 -0.04 2.34 2.58 1x4qA2 GLU 34 HG3 0.07 -0.14 0.08 -0.04 2.34 2.31 1x4qA2 PRO 35 HA -0.01 0.12 0.47 -0.51 4.44 4.51 1x4qA2 PRO 35 HB2 -0.02 0.05 -0.00 -0.04 2.28 2.27 1x4qA2 PRO 35 HB3 0.00 0.10 0.10 -0.04 2.02 2.18 1x4qA2 PRO 35 HG2 -0.00 -0.06 0.16 -0.04 2.03 2.09 1x4qA2 PRO 35 HG3 0.01 0.14 0.10 -0.04 2.03 2.24 1x4qA2 PRO 35 HD2 0.05 0.12 0.27 -0.04 3.68 4.07 1x4qA2 PRO 35 HD3 0.04 0.30 0.19 -0.04 3.65 4.14 1x4qA2 THR 36 H -0.05 0.23 0.03 -0.55 8.28 7.94 1x4qA2 THR 36 HA -0.20 0.09 0.37 -0.75 4.39 3.90 1x4qA2 THR 36 HB -0.07 0.04 0.11 -0.04 4.32 4.36 1x4qA2 THR 36 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.14 1x4qA2 VAL 37 H -0.12 0.05 -0.58 -0.55 8.24 7.04 1x4qA2 VAL 37 HA -0.29 0.11 0.43 -0.75 4.13 3.62 1x4qA2 VAL 37 HB -0.10 0.07 0.08 -0.04 2.12 2.13 1x4qA2 VAL 37 HG13 -0.41 -0.01 -0.13 -0.04 0.97 0.38 1x4qA2 VAL 37 HG23 -0.02 0.00 -0.01 -0.04 0.95 0.88 1x4qA2 VAL 38 H -0.07 0.40 -0.09 -0.55 8.24 7.93 1x4qA2 VAL 38 HA 0.06 -0.00 0.30 -0.75 4.13 3.73 1x4qA2 VAL 38 HB -0.02 0.16 0.18 -0.04 2.12 2.40 1x4qA2 VAL 38 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.89 1x4qA2 VAL 38 HG23 0.02 -0.01 0.04 -0.04 0.95 0.96 1x4qA2 THR 39 H -0.09 0.40 -0.34 -0.55 8.28 7.71 1x4qA2 THR 39 HA -0.03 0.03 0.47 -0.75 4.39 4.12 1x4qA2 THR 39 HB -0.13 0.12 0.08 -0.04 4.32 4.35 1x4qA2 THR 39 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 1x4qA2 ALA 40 H -0.21 0.43 -0.13 -0.55 8.40 7.94 1x4qA2 ALA 40 HA -0.08 0.01 0.33 -0.75 4.34 3.84 1x4qA2 ALA 40 HB3 -0.08 0.02 0.08 -0.04 1.41 1.39 1x4qA2 ALA 41 H -0.00 0.33 -0.84 -0.55 8.40 7.34 1x4qA2 ALA 41 HA 0.17 0.05 0.65 -0.75 4.34 4.46 1x4qA2 ALA 41 HB3 0.33 0.03 -0.01 -0.04 1.41 1.73 1x4qA2 LEU 42 H 0.04 0.52 0.12 -0.55 8.37 8.50 1x4qA2 LEU 42 HA 0.01 -0.01 0.36 -0.75 4.35 3.96 1x4qA2 LEU 42 HB2 -0.00 0.07 0.19 -0.04 1.64 1.85 1x4qA2 LEU 42 HB3 -0.00 -0.03 0.02 -0.04 1.64 1.58 1x4qA2 LEU 42 HG 0.06 0.04 0.07 -0.04 1.64 1.77 1x4qA2 LEU 42 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 1x4qA2 LEU 42 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.82 1x4qA2 ASN 43 H -0.04 0.55 -0.36 -0.55 8.53 8.14 1x4qA2 ASN 43 HA -0.04 0.05 0.41 -0.75 4.76 4.43 1x4qA2 ASN 43 HB2 -0.08 0.13 0.02 -0.04 2.88 2.90 1x4qA2 ASN 43 HB3 -0.20 0.04 -0.06 -0.04 2.79 2.52 1x4qA2 ASN 43 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 1x4qA2 ASN 43 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 1x4qA2 CYS 44 H -0.06 0.26 -0.32 -0.55 8.50 7.83 1x4qA2 CYS 44 HA -0.02 -0.00 0.32 -0.75 4.58 4.12 1x4qA2 CYS 44 HB2 0.09 0.13 0.22 -0.04 2.97 3.36 1x4qA2 CYS 44 HB3 0.14 -0.08 -0.05 -0.04 2.97 2.95 1x4qA2 VAL 45 H -0.02 0.38 -0.05 -0.55 8.24 8.00 1x4qA2 VAL 45 HA -0.24 0.09 0.28 -0.75 4.13 3.51 1x4qA2 VAL 45 HB -0.19 0.02 -0.05 -0.04 2.12 1.86 1x4qA2 VAL 45 HG13 -0.27 0.01 -0.06 -0.04 0.97 0.61 1x4qA2 VAL 45 HG23 -0.06 0.08 0.00 -0.04 0.95 0.93 1x4qA2 GLY 46 H -0.06 0.35 -0.37 -0.55 8.43 7.82 1x4qA2 GLY 46 HA2 -0.06 -0.16 0.47 -0.51 4.01 3.76 1x4qA2 GLY 46 HA3 -0.04 0.13 0.36 -0.51 4.01 3.94 1x4qA2 LYS 47 H -0.04 0.70 -0.18 -0.55 8.42 8.35 1x4qA2 LYS 47 HA -0.02 0.06 0.62 -0.75 4.32 4.23 1x4qA2 LYS 47 HB2 -0.02 0.24 0.17 -0.04 1.87 2.22 1x4qA2 LYS 47 HB3 0.00 -0.12 0.17 -0.04 1.79 1.81 1x4qA2 LYS 47 HG2 -0.00 0.01 0.09 -0.04 1.46 1.51 1x4qA2 LYS 47 HG3 0.00 -0.03 0.03 -0.04 1.46 1.43 1x4qA2 LYS 47 HD2 0.02 -0.04 0.03 -0.04 1.69 1.67 1x4qA2 LYS 47 HD3 0.01 -0.01 0.09 -0.04 1.68 1.74 1x4qA2 LYS 47 HE2 0.01 0.01 0.01 -0.04 2.99 2.99 1x4qA2 LYS 47 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1x4qA2 GLY 48 H -0.06 0.38 -0.79 -0.55 8.43 7.42 1x4qA2 GLY 48 HA2 -0.08 0.13 0.48 -0.51 4.01 4.04 1x4qA2 GLY 48 HA3 -0.03 -0.11 0.48 -0.51 4.01 3.85 1x4qA2 MET 49 H -0.01 0.26 -0.82 -0.55 8.47 7.36 1x4qA2 MET 49 HA 0.06 0.00 0.29 -0.75 4.52 4.13 1x4qA2 MET 49 HB2 0.07 -0.00 -0.10 -0.04 2.15 2.08 1x4qA2 MET 49 HB3 0.13 -0.24 0.04 -0.04 2.03 1.92 1x4qA2 MET 49 HG2 0.05 0.03 0.04 -0.04 2.63 2.71 1x4qA2 MET 49 HG3 0.02 0.15 0.05 -0.04 2.56 2.74 1x4qA2 MET 49 HE3 -0.10 0.04 -0.13 -0.04 2.10 1.87 1x4qA2 ASP 50 H 0.13 0.01 0.21 -0.55 8.40 8.20 1x4qA2 ASP 50 HA 0.37 0.38 0.95 -0.75 4.63 5.57 1x4qA2 ASP 50 HB2 0.07 -0.20 0.12 -0.04 2.71 2.65 1x4qA2 ASP 50 HB3 0.08 0.03 0.14 -0.04 2.70 2.91 1x4qA2 LYS 51 H -0.13 0.31 0.13 -0.55 8.42 8.17 1x4qA2 LYS 51 HA -0.47 0.04 0.27 -0.75 4.32 3.41 1x4qA2 LYS 51 HB2 -0.23 -0.01 0.07 -0.04 1.87 1.66 1x4qA2 LYS 51 HB3 -0.31 0.04 -0.02 -0.04 1.79 1.47 1x4qA2 LYS 51 HG2 -1.94 0.01 0.03 -0.04 1.46 -0.48 1x4qA2 LYS 51 HG3 -0.61 0.04 0.09 -0.04 1.46 0.94 1x4qA2 LYS 51 HD2 -0.23 0.02 0.00 -0.04 1.69 1.45 1x4qA2 LYS 51 HD3 -0.33 -0.01 -0.05 -0.04 1.68 1.26 1x4qA2 LYS 51 HE2 -0.21 0.06 0.01 -0.04 2.99 2.80 1x4qA2 LYS 51 HE3 -0.56 -0.03 0.01 -0.04 2.99 2.37 1x4qA2 LYS 52 H -0.03 0.05 -0.43 -0.55 8.42 7.45 1x4qA2 LYS 52 HA -0.02 0.11 0.42 -0.75 4.32 4.08 1x4qA2 LYS 52 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 1x4qA2 LYS 52 HB3 0.00 0.06 0.00 -0.04 1.79 1.82 1x4qA2 LYS 52 HG2 -0.01 0.06 0.00 -0.04 1.46 1.47 1x4qA2 LYS 52 HG3 -0.03 -0.09 0.01 -0.04 1.46 1.31 1x4qA2 LYS 52 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1x4qA2 LYS 52 HD3 0.00 0.04 -0.00 -0.04 1.68 1.68 1x4qA2 LYS 52 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 1x4qA2 LYS 52 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1x4qA2 LYS 53 H 0.05 0.03 -0.08 -0.55 8.42 7.86 1x4qA2 LYS 53 HA 0.05 0.11 0.49 -0.75 4.32 4.22 1x4qA2 LYS 53 HB2 0.08 -0.22 0.28 -0.04 1.87 1.97 1x4qA2 LYS 53 HB3 0.09 0.07 0.02 -0.04 1.79 1.93 1x4qA2 LYS 53 HG2 0.05 0.06 0.04 -0.04 1.46 1.57 1x4qA2 LYS 53 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 1x4qA2 LYS 53 HD2 0.06 -0.11 0.10 -0.04 1.69 1.70 1x4qA2 LYS 53 HD3 0.05 0.07 0.03 -0.04 1.68 1.79 1x4qA2 LYS 53 HE2 0.03 -0.03 0.01 -0.04 2.99 2.97 1x4qA2 LYS 53 HE3 0.04 0.02 0.02 -0.04 2.99 3.03 1x4qA2 ALA 54 H 0.12 0.45 0.05 -0.55 8.40 8.48 1x4qA2 ALA 54 HA 0.15 0.05 0.30 -0.75 4.34 4.08 1x4qA2 ALA 54 HB3 0.21 0.01 -0.11 -0.04 1.41 1.48 1x4qA2 ALA 55 H 0.06 0.40 -0.45 -0.55 8.40 7.86 1x4qA2 ALA 55 HA 0.10 -0.09 0.30 -0.75 4.34 3.89 1x4qA2 ALA 55 HB3 0.02 0.05 0.05 -0.04 1.41 1.50 1x4qA2 ASP 56 H 0.06 0.46 -0.12 -0.55 8.40 8.24 1x4qA2 ASP 56 HA 0.01 -0.03 0.43 -0.75 4.63 4.28 1x4qA2 ASP 56 HB2 0.02 0.04 0.21 -0.04 2.71 2.94 1x4qA2 ASP 56 HB3 0.05 0.09 0.12 -0.04 2.70 2.91 1x4qA2 HIS 57 H 0.17 0.47 -0.44 -0.55 8.41 8.07 1x4qA2 HIS 57 HA 0.03 0.07 0.60 -0.75 4.63 4.57 1x4qA2 HIS 57 HB2 0.08 -0.06 0.06 -0.04 3.26 3.31 1x4qA2 HIS 57 HB3 0.13 0.10 0.09 -0.04 3.20 3.48 1x4qA2 HIS 57 HD2 0.43 -0.04 0.01 -0.04 6.97 7.33 1x4qA2 HIS 57 HE1 0.08 -0.01 -0.02 -0.04 7.75 7.77 1x4qA2 LEU 58 H 0.16 0.50 -0.00 -0.55 8.37 8.49 1x4qA2 LEU 58 HA 0.34 0.13 0.65 -0.75 4.35 4.71 1x4qA2 LEU 58 HB2 0.11 0.02 0.06 -0.04 1.64 1.79 1x4qA2 LEU 58 HB3 0.01 -0.08 0.06 -0.04 1.64 1.58 1x4qA2 LEU 58 HG 0.19 0.16 -0.13 -0.04 1.64 1.82 1x4qA2 LEU 58 HD13 0.26 -0.03 -0.10 -0.04 0.93 1.01 1x4qA2 LEU 58 HD23 0.03 0.03 -0.25 -0.04 0.89 0.66 1x4qA2 LYS 59 H 0.00 0.37 -0.37 -0.55 8.42 7.87 1x4qA2 LYS 59 HA -0.01 -0.12 0.53 -0.75 4.32 3.97 1x4qA2 LYS 59 HB2 -0.05 0.26 0.22 -0.04 1.87 2.26 1x4qA2 LYS 59 HB3 -0.08 0.04 0.05 -0.04 1.79 1.76 1x4qA2 LYS 59 HG2 -0.03 0.03 0.04 -0.04 1.46 1.46 1x4qA2 LYS 59 HG3 -0.02 -0.10 0.10 -0.04 1.46 1.40 1x4qA2 LYS 59 HD2 0.01 0.20 -0.30 -0.04 1.69 1.56 1x4qA2 LYS 59 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 1x4qA2 LYS 59 HE2 0.02 -0.11 0.04 -0.04 2.99 2.90 1x4qA2 LYS 59 HE3 0.02 -0.08 -0.09 -0.04 2.99 2.80 1x4qA2 PRO 60 HA -0.17 0.09 0.36 -0.51 4.44 4.21 1x4qA2 PRO 60 HB2 -0.56 0.03 0.02 -0.04 2.28 1.72 1x4qA2 PRO 60 HB3 -0.27 0.01 0.09 -0.04 2.02 1.81 1x4qA2 PRO 60 HG2 -1.18 0.12 -0.05 -0.04 2.03 0.88 1x4qA2 PRO 60 HG3 -0.44 0.05 0.06 -0.04 2.03 1.66 1x4qA2 PRO 60 HD2 -0.24 0.06 -0.30 -0.04 3.68 3.15 1x4qA2 PRO 60 HD3 -0.20 0.18 0.14 -0.04 3.65 3.73 1x4qA2 PHE 61 H -0.14 0.04 -1.07 -0.55 8.34 6.62 1x4qA2 PHE 61 HA -0.00 0.18 0.81 -0.75 4.62 4.85 1x4qA2 PHE 61 HB2 -0.04 0.01 0.00 -0.04 3.15 3.09 1x4qA2 PHE 61 HB3 -0.04 -0.13 -0.03 -0.04 3.06 2.82 1x4qA2 PHE 61 HD2 0.05 0.05 -0.01 -0.04 7.28 7.34 1x4qA2 PHE 61 HE2 0.09 -0.01 -0.00 -0.04 7.38 7.41 1x4qA2 PHE 61 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.25 1x4qA2 LEU 62 H 0.03 0.21 -0.05 -0.55 8.37 8.02 1x4qA2 LEU 62 HA 0.05 0.16 0.71 -0.75 4.35 4.52 1x4qA2 LEU 62 HB2 0.01 0.05 -0.15 -0.04 1.64 1.51 1x4qA2 LEU 62 HB3 0.02 -0.20 -0.44 -0.04 1.64 0.98 1x4qA2 LEU 62 HG -0.09 -0.06 -0.54 -0.04 1.64 0.91 1x4qA2 LEU 62 HD13 -0.48 -0.03 -0.04 -0.04 0.93 0.34 1x4qA2 LEU 62 HD23 -0.09 0.02 0.06 -0.04 0.89 0.85 1x4qA2 ASP 63 H 0.01 0.28 0.40 -0.55 8.40 8.55 1x4qA2 ASP 63 HA 0.00 -0.04 0.52 -0.75 4.63 4.35 1x4qA2 ASP 63 HB2 0.00 0.07 -0.31 -0.04 2.71 2.43 1x4qA2 ASP 63 HB3 0.01 -0.05 0.20 -0.04 2.70 2.82 1x4qA2 ASP 64 H 0.03 0.41 0.50 -0.55 8.40 8.78 1x4qA2 ASP 64 HA 0.02 0.05 0.51 -0.75 4.63 4.46 1x4qA2 ASP 64 HB2 0.03 0.06 0.21 -0.04 2.71 2.97 1x4qA2 ASP 64 HB3 0.03 0.04 0.03 -0.04 2.70 2.77 1x4qA2 SER 65 H 0.04 0.40 -0.79 -0.55 8.46 7.57 1x4qA2 SER 65 HA 0.06 0.23 0.79 -0.75 4.49 4.82 1x4qA2 SER 65 HB2 0.05 0.05 0.05 -0.04 3.95 4.06 1x4qA2 SER 65 HB3 0.07 -0.05 0.12 -0.04 3.93 4.02 1x4qA2 THR 66 H 0.05 0.45 -0.53 -0.55 8.28 7.71 1x4qA2 THR 66 HA 0.12 0.14 0.62 -0.75 4.39 4.52 1x4qA2 THR 66 HB 0.04 0.03 0.17 -0.04 4.32 4.52 1x4qA2 THR 66 HG23 0.08 0.06 -0.06 -0.04 1.22 1.25 1x4qA2 LEU 67 H 0.05 0.28 0.05 -0.55 8.37 8.20 1x4qA2 LEU 67 HA 0.02 0.05 0.27 -0.75 4.35 3.94 1x4qA2 LEU 67 HB2 0.02 0.04 0.01 -0.04 1.64 1.67 1x4qA2 LEU 67 HB3 0.01 0.06 0.02 -0.04 1.64 1.68 1x4qA2 LEU 67 HG 0.02 -0.04 0.08 -0.04 1.64 1.66 1x4qA2 LEU 67 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 1x4qA2 LEU 67 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 1x4qA2 ARG 68 H 0.07 -0.07 -1.04 -0.55 8.46 6.88 1x4qA2 ARG 68 HA 0.03 0.16 0.57 -0.75 4.34 4.35 1x4qA2 ARG 68 HB2 0.04 0.03 -0.04 -0.04 1.90 1.89 1x4qA2 ARG 68 HB3 0.08 -0.03 -0.09 -0.04 1.80 1.71 1x4qA2 ARG 68 HG2 0.06 0.01 -0.23 -0.04 1.67 1.47 1x4qA2 ARG 68 HG3 0.03 -0.01 0.01 -0.04 1.67 1.65 1x4qA2 ARG 68 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1x4qA2 ARG 68 HD3 0.03 0.08 -0.01 -0.04 3.22 3.28 1x4qA2 PHE 69 H 0.21 0.17 -0.31 -0.55 8.34 7.86 1x4qA2 PHE 69 HA 0.05 0.08 0.50 -0.75 4.62 4.50 1x4qA2 PHE 69 HB2 0.03 0.10 0.18 -0.04 3.15 3.43 1x4qA2 PHE 69 HB3 0.05 -0.00 0.37 -0.04 3.06 3.44 1x4qA2 PHE 69 HD2 0.06 -0.02 -0.07 -0.04 7.28 7.21 1x4qA2 PHE 69 HE2 0.08 -0.03 -0.08 -0.04 7.38 7.30 1x4qA2 PHE 69 HZ 0.09 -0.00 -0.09 -0.04 7.32 7.28 1x4qA2 VAL 70 H 0.40 0.44 0.09 -0.55 8.24 8.63 1x4qA2 VAL 70 HA 0.18 -0.03 0.29 -0.75 4.13 3.83 1x4qA2 VAL 70 HB 0.23 -0.01 -0.01 -0.04 2.12 2.28 1x4qA2 VAL 70 HG13 0.03 -0.02 -0.23 -0.04 0.97 0.71 1x4qA2 VAL 70 HG23 -0.09 -0.03 -0.06 -0.04 0.95 0.73 1x4qA2 ASP 71 H 0.02 0.14 -1.22 -0.55 8.40 6.78 1x4qA2 ASP 71 HA -0.06 -0.00 0.37 -0.75 4.63 4.17 1x4qA2 ASP 71 HB2 -0.01 0.31 0.07 -0.04 2.71 3.04 1x4qA2 ASP 71 HB3 -0.00 0.12 0.00 -0.04 2.70 2.78 1x4qA2 LYS 72 H -0.07 0.60 -0.02 -0.55 8.42 8.38 1x4qA2 LYS 72 HA 0.05 0.10 0.58 -0.75 4.32 4.30 1x4qA2 LYS 72 HB2 -0.11 0.05 0.14 -0.04 1.87 1.92 1x4qA2 LYS 72 HB3 0.12 -0.04 0.03 -0.04 1.79 1.86 1x4qA2 LYS 72 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.37 1x4qA2 LYS 72 HG3 -0.01 0.06 0.07 -0.04 1.46 1.53 1x4qA2 LYS 72 HD2 0.07 -0.03 0.01 -0.04 1.69 1.71 1x4qA2 LYS 72 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1x4qA2 LYS 72 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1x4qA2 LYS 72 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1x4qA2 LEU 73 H -0.19 0.44 -0.17 -0.55 8.37 7.91 1x4qA2 LEU 73 HA -0.05 0.06 0.35 -0.75 4.35 3.96 1x4qA2 LEU 73 HB2 -0.37 -0.00 -0.03 -0.04 1.64 1.19 1x4qA2 LEU 73 HB3 0.06 0.04 0.12 -0.04 1.64 1.82 1x4qA2 LEU 73 HG 0.07 0.04 -0.32 -0.04 1.64 1.39 1x4qA2 LEU 73 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.80 1x4qA2 LEU 73 HD23 0.31 -0.01 -0.03 -0.04 0.89 1.12 1x4qA2 PHE 74 H 0.33 0.50 -0.05 -0.55 8.34 8.57 1x4qA2 PHE 74 HA -0.09 0.02 0.34 -0.75 4.62 4.13 1x4qA2 PHE 74 HB2 -0.04 0.16 0.11 -0.04 3.15 3.34 1x4qA2 PHE 74 HB3 -0.05 0.03 -0.04 -0.04 3.06 2.96 1x4qA2 PHE 74 HD2 -0.02 0.01 0.03 -0.04 7.28 7.26 1x4qA2 PHE 74 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 1x4qA2 PHE 74 HZ 0.01 -0.05 -0.40 -0.04 7.32 6.84 1x4qA2 GLU 75 H 0.06 0.24 -0.59 -0.55 8.60 7.77 1x4qA2 GLU 75 HA -0.02 0.03 0.43 -0.75 4.29 3.98 1x4qA2 GLU 75 HB2 0.03 0.19 0.16 -0.04 2.09 2.43 1x4qA2 GLU 75 HB3 0.03 0.02 -0.03 -0.04 1.99 1.98 1x4qA2 GLU 75 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.32 1x4qA2 GLU 75 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 1x4qA2 ALA 76 H -0.23 0.47 -0.36 -0.55 8.40 7.73 1x4qA2 ALA 76 HA -0.90 -0.01 0.45 -0.75 4.34 3.14 1x4qA2 ALA 76 HB3 -1.88 0.00 0.14 -0.04 1.41 -0.37 1x4qA2 VAL 77 H -0.37 0.39 -0.15 -0.55 8.24 7.56 1x4qA2 VAL 77 HA -0.31 0.00 0.32 -0.75 4.13 3.39 1x4qA2 VAL 77 HB -0.20 0.17 0.10 -0.04 2.12 2.14 1x4qA2 VAL 77 HG13 -0.15 -0.01 -0.12 -0.04 0.97 0.66 1x4qA2 VAL 77 HG23 -0.26 -0.00 0.03 -0.04 0.95 0.68 1x4qA2 GLU 78 H -0.18 0.28 -0.43 -0.55 8.60 7.72 1x4qA2 GLU 78 HA -0.09 -0.03 0.71 -0.75 4.29 4.13 1x4qA2 GLU 78 HB2 -0.07 0.10 0.11 -0.04 2.09 2.19 1x4qA2 GLU 78 HB3 -0.04 -0.00 0.06 -0.04 1.99 1.96 1x4qA2 GLU 78 HG2 -0.07 -0.02 -0.06 -0.04 2.34 2.15 1x4qA2 GLU 78 HG3 -0.04 0.05 0.02 -0.04 2.34 2.32 1x4qA2 GLU 79 H -0.22 0.26 -0.15 -0.55 8.60 7.95 1x4qA2 GLU 79 HA 0.00 0.06 0.53 -0.75 4.29 4.14 1x4qA2 GLU 79 HB2 -0.02 0.16 0.03 -0.04 2.09 2.22 1x4qA2 GLU 79 HB3 -0.04 -0.09 0.20 -0.04 1.99 2.01 1x4qA2 GLU 79 HG2 0.12 -0.01 0.01 -0.04 2.34 2.41 1x4qA2 GLU 79 HG3 0.33 -0.05 -0.04 -0.04 2.34 2.54 1x4qA2 GLY 80 H -0.44 0.55 0.16 -0.55 8.43 8.15 1x4qA2 GLY 80 HA2 0.13 0.05 0.39 -0.51 4.01 4.07 1x4qA2 GLY 80 HA3 -0.21 -0.03 0.26 -0.51 4.01 3.52 1x4qA2 ARG 81 H -0.17 0.16 -0.33 -0.55 8.46 7.57 1x4qA2 ARG 81 HA -0.04 0.07 0.53 -0.75 4.34 4.15 1x4qA2 ARG 81 HB2 -0.09 0.06 0.22 -0.04 1.90 2.05 1x4qA2 ARG 81 HB3 -0.06 -0.09 -0.02 -0.04 1.80 1.59 1x4qA2 ARG 81 HG2 -0.09 -0.06 -0.04 -0.04 1.67 1.44 1x4qA2 ARG 81 HG3 -0.17 0.03 0.11 -0.04 1.67 1.59 1x4qA2 ARG 81 HD2 -0.11 -0.10 0.01 -0.04 3.22 2.97 1x4qA2 ARG 81 HD3 -0.12 0.07 0.06 -0.04 3.22 3.20 1x4qA2 SER 82 H -0.06 0.01 -0.10 -0.55 8.46 7.76 1x4qA2 SER 82 HA -0.01 -0.13 0.45 -0.75 4.49 4.05 1x4qA2 SER 82 HB2 0.03 -0.11 0.08 -0.04 3.95 3.91 1x4qA2 SER 82 HB3 0.00 0.25 0.05 -0.04 3.93 4.19 1x4qA2 SER 83 H -0.01 -0.06 0.07 -0.55 8.46 7.91 1x4qA2 SER 83 HA -0.00 0.31 0.80 -0.75 4.49 4.84 1x4qA2 SER 83 HB2 -0.02 -0.08 0.04 -0.04 3.95 3.85 1x4qA2 SER 83 HB3 -0.01 0.01 -0.10 -0.04 3.93 3.79 1x4qA2 ARG 84 H 0.01 -0.04 0.09 -0.55 8.46 7.97 1x4qA2 ARG 84 HA 0.01 0.03 0.33 -0.75 4.34 3.96 1x4qA2 ARG 84 HB2 0.01 -0.05 0.16 -0.04 1.90 1.98 1x4qA2 ARG 84 HB3 0.05 0.04 0.02 -0.04 1.80 1.87 1x4qA2 ARG 84 HG2 0.01 0.01 0.06 -0.04 1.67 1.71 1x4qA2 ARG 84 HG3 0.01 -0.00 0.02 -0.04 1.67 1.66 1x4qA2 ARG 84 HD2 0.05 0.04 -0.10 -0.04 3.22 3.16 1x4qA2 ARG 84 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1x4qA2 HIS 85 H 0.11 -0.01 -0.27 -0.55 8.41 7.70 1x4qA2 HIS 85 HA -0.00 0.04 0.61 -0.75 4.63 4.53 1x4qA2 HIS 85 HB2 -0.00 -0.11 0.03 -0.04 3.26 3.14 1x4qA2 HIS 85 HB3 -0.00 0.05 -0.04 -0.04 3.20 3.16 1x4qA2 HIS 85 HD2 -0.00 -0.08 -0.01 -0.04 6.97 6.84 1x4qA2 HIS 85 HE1 0.00 0.12 0.05 -0.04 7.75 7.88 1x4qA2 SER 86 H -0.26 0.09 0.19 -0.55 8.46 7.94 1x4qA2 SER 86 HA -0.04 0.13 0.75 -0.75 4.49 4.58 1x4qA2 SER 86 HB2 -0.11 -0.05 0.17 -0.04 3.95 3.92 1x4qA2 SER 86 HB3 -0.06 -0.06 0.03 -0.04 3.93 3.80 1x4qA2 SER 87 H -0.01 0.15 0.12 -0.55 8.46 8.17 1x4qA2 SER 87 HA 0.01 -0.02 0.35 -0.75 4.49 4.07 1x4qA2 SER 87 HB2 -0.04 0.09 -0.48 -0.04 3.95 3.48 1x4qA2 SER 87 HB3 -0.01 -0.08 -0.10 -0.04 3.93 3.70 1x4qA2 GLY 88 H 0.03 0.02 0.06 -0.55 8.43 8.00 1x4qA2 GLY 88 HA2 0.13 0.15 0.43 -0.51 4.01 4.22 1x4qA2 GLY 88 HA3 0.06 -0.01 0.37 -0.51 4.01 3.91 1x4qA2 PRO 89 HA 0.04 0.12 0.44 -0.51 4.44 4.53 1x4qA2 PRO 89 HB2 0.02 -0.02 -0.19 -0.04 2.28 2.05 1x4qA2 PRO 89 HB3 0.02 0.08 0.05 -0.04 2.02 2.13 1x4qA2 PRO 89 HG2 0.02 -0.04 0.03 -0.04 2.03 2.00 1x4qA2 PRO 89 HG3 0.02 0.09 0.03 -0.04 2.03 2.13 1x4qA2 PRO 89 HD2 0.03 0.03 0.20 -0.04 3.68 3.89 1x4qA2 PRO 89 HD3 0.03 0.16 0.15 -0.04 3.65 3.95 1x4qA2 SER 90 H 0.01 0.11 -0.14 -0.55 8.46 7.90 1x4qA2 SER 90 HA -0.00 0.01 0.29 -0.75 4.49 4.03 1x4qA2 SER 90 HB2 -0.02 0.16 -0.52 -0.04 3.95 3.53 1x4qA2 SER 90 HB3 -0.01 -0.05 0.35 -0.04 3.93 4.19 1x4qA2 SER 91 H 0.01 0.50 -0.07 -0.55 8.46 8.35 1x4qA2 SER 91 HA 0.00 0.21 0.83 -0.75 4.49 4.78 1x4qA2 SER 91 HB2 0.00 0.03 0.13 -0.04 3.95 4.07 1x4qA2 SER 91 HB3 0.00 -0.01 -0.05 -0.04 3.93 3.83 1x4qA2 GLY 92 H 0.01 0.14 -0.05 -0.55 8.43 7.99 1x4qA2 GLY 92 HA2 0.01 0.05 0.06 -0.51 4.01 3.62 1x4qA2 GLY 92 HA3 0.01 0.19 0.40 -0.51 4.01 4.10