============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 27 1.000 -9.862 14.920 6.496 -99.200 -91.000 PHE 31 1.000 -3.020 1.812 13.660 -99.200 -91.000 PHE 37 1.000 4.971 -8.553 17.447 -99.200 -91.000 TYR 47 0.840 0.747 -5.224 0.742 -99.200 -91.000 TYR 48 0.840 -0.452 -0.470 2.976 -99.200 -91.000 TRP 51 1.040 -2.578 -0.662 -3.659 -99.200 -91.000 TRP6 51 1.020 -2.213 -1.959 -1.736 -99.200 -91.000 PHE 71 1.000 0.459 0.519 16.276 -99.200 -91.000 PHE 73 1.000 0.646 5.721 13.312 -99.200 -91.000 PHE 76 1.000 -1.006 5.362 0.177 -99.200 -91.000 HIS 91 0.900 -4.434 -3.623 1.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4bA10 GLY 1 HA2 0.00 -0.03 0.15 -0.51 4.01 3.61 1x4bA10 GLY 1 HA3 0.00 -0.12 0.20 -0.51 4.01 3.58 1x4bA10 SER 2 H 0.00 -0.00 0.05 -0.55 8.46 7.97 1x4bA10 SER 2 HA 0.00 -0.04 0.41 -0.75 4.49 4.11 1x4bA10 SER 2 HB2 0.00 -0.03 -0.32 -0.04 3.95 3.56 1x4bA10 SER 2 HB3 0.00 0.14 0.16 -0.04 3.93 4.19 1x4bA10 SER 3 H 0.00 0.25 0.21 -0.55 8.46 8.38 1x4bA10 SER 3 HA 0.00 0.05 0.34 -0.75 4.49 4.13 1x4bA10 SER 3 HB2 0.00 -0.09 -0.35 -0.04 3.95 3.47 1x4bA10 SER 3 HB3 0.00 0.02 -0.00 -0.04 3.93 3.91 1x4bA10 GLY 4 H 0.00 0.16 0.00 -0.55 8.43 8.05 1x4bA10 GLY 4 HA2 0.00 0.11 0.47 -0.51 4.01 4.08 1x4bA10 GLY 4 HA3 0.00 -0.05 0.41 -0.51 4.01 3.87 1x4bA10 SER 5 H 0.00 0.07 0.09 -0.55 8.46 8.07 1x4bA10 SER 5 HA 0.00 -0.01 0.45 -0.75 4.49 4.18 1x4bA10 SER 5 HB2 0.00 0.18 -0.12 -0.04 3.95 3.97 1x4bA10 SER 5 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 1x4bA10 SER 6 H 0.00 0.28 0.23 -0.55 8.46 8.43 1x4bA10 SER 6 HA -0.00 0.09 0.37 -0.75 4.49 4.20 1x4bA10 SER 6 HB2 0.00 -0.08 -0.47 -0.04 3.95 3.35 1x4bA10 SER 6 HB3 0.00 -0.03 -0.03 -0.04 3.93 3.83 1x4bA10 GLY 7 H -0.00 0.31 0.21 -0.55 8.43 8.41 1x4bA10 GLY 7 HA2 -0.00 0.05 0.40 -0.51 4.01 3.96 1x4bA10 GLY 7 HA3 -0.00 0.09 0.45 -0.51 4.01 4.04 1x4bA10 MET 8 H -0.00 0.34 0.24 -0.55 8.47 8.50 1x4bA10 MET 8 HA -0.00 0.09 0.40 -0.75 4.52 4.25 1x4bA10 MET 8 HB2 -0.00 -0.04 0.13 -0.04 2.15 2.20 1x4bA10 MET 8 HB3 -0.00 0.23 0.06 -0.04 2.03 2.28 1x4bA10 MET 8 HG2 -0.00 0.01 -0.23 -0.04 2.63 2.36 1x4bA10 MET 8 HG3 -0.00 0.02 -0.14 -0.04 2.56 2.40 1x4bA10 MET 8 HE3 -0.00 0.01 -0.08 -0.04 2.10 1.99 1x4bA10 GLU 9 H -0.00 0.28 0.16 -0.55 8.60 8.50 1x4bA10 GLU 9 HA -0.00 0.08 0.49 -0.75 4.29 4.10 1x4bA10 GLU 9 HB2 -0.00 -0.06 -0.30 -0.04 2.09 1.69 1x4bA10 GLU 9 HB3 -0.00 -0.01 -0.09 -0.04 1.99 1.84 1x4bA10 GLU 9 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.31 1x4bA10 GLU 9 HG3 -0.00 0.07 0.29 -0.04 2.34 2.66 1x4bA10 LYS 10 H -0.01 0.25 0.09 -0.55 8.42 8.21 1x4bA10 LYS 10 HA -0.01 0.13 0.90 -0.75 4.32 4.59 1x4bA10 LYS 10 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.80 1x4bA10 LYS 10 HB3 -0.01 0.07 -0.00 -0.04 1.79 1.80 1x4bA10 LYS 10 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 1x4bA10 LYS 10 HG3 -0.01 0.11 0.15 -0.04 1.46 1.68 1x4bA10 LYS 10 HD2 -0.00 -0.09 -0.34 -0.04 1.69 1.22 1x4bA10 LYS 10 HD3 -0.00 -0.01 -0.11 -0.04 1.68 1.51 1x4bA10 LYS 10 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 1x4bA10 LYS 10 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1x4bA10 THR 11 H -0.01 0.14 0.12 -0.55 8.28 7.98 1x4bA10 THR 11 HA -0.01 0.16 0.76 -0.75 4.39 4.55 1x4bA10 THR 11 HB -0.01 0.03 0.02 -0.04 4.32 4.32 1x4bA10 THR 11 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.13 1x4bA10 LEU 12 H -0.01 0.28 0.18 -0.55 8.37 8.27 1x4bA10 LEU 12 HA -0.01 0.08 0.62 -0.75 4.35 4.28 1x4bA10 LEU 12 HB2 -0.01 0.00 -0.25 -0.04 1.64 1.34 1x4bA10 LEU 12 HB3 -0.02 0.00 -0.05 -0.04 1.64 1.54 1x4bA10 LEU 12 HG -0.01 0.15 0.07 -0.04 1.64 1.81 1x4bA10 LEU 12 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.81 1x4bA10 LEU 12 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.83 1x4bA10 GLU 13 H -0.02 0.26 0.11 -0.55 8.60 8.40 1x4bA10 GLU 13 HA -0.02 0.14 0.70 -0.75 4.29 4.35 1x4bA10 GLU 13 HB2 -0.02 0.03 0.01 -0.04 2.09 2.07 1x4bA10 GLU 13 HB3 -0.02 0.09 -0.08 -0.04 1.99 1.94 1x4bA10 GLU 13 HG2 -0.02 -0.03 0.14 -0.04 2.34 2.39 1x4bA10 GLU 13 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.28 1x4bA10 THR 14 H -0.02 0.32 0.17 -0.55 8.28 8.19 1x4bA10 THR 14 HA -0.02 0.08 0.53 -0.75 4.39 4.22 1x4bA10 THR 14 HB -0.02 0.15 -0.09 -0.04 4.32 4.32 1x4bA10 THR 14 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.02 1x4bA10 VAL 15 H -0.02 0.31 0.22 -0.55 8.24 8.20 1x4bA10 VAL 15 HA -0.02 0.12 0.65 -0.75 4.13 4.12 1x4bA10 VAL 15 HB -0.03 0.04 0.10 -0.04 2.12 2.20 1x4bA10 VAL 15 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.72 1x4bA10 VAL 15 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.86 1x4bA10 PRO 16 HA -0.01 0.13 0.49 -0.51 4.44 4.54 1x4bA10 PRO 16 HB2 -0.01 -0.11 0.12 -0.04 2.28 2.25 1x4bA10 PRO 16 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1x4bA10 PRO 16 HG2 -0.01 0.04 -0.02 -0.04 2.03 1.99 1x4bA10 PRO 16 HG3 -0.02 0.06 0.03 -0.04 2.03 2.06 1x4bA10 PRO 16 HD2 -0.02 0.12 0.15 -0.04 3.68 3.89 1x4bA10 PRO 16 HD3 -0.02 0.15 0.18 -0.04 3.65 3.92 1x4bA10 LEU 17 H -0.00 0.10 -0.01 -0.55 8.37 7.91 1x4bA10 LEU 17 HA 0.00 0.12 0.49 -0.75 4.35 4.20 1x4bA10 LEU 17 HB2 -0.00 -0.04 -0.16 -0.04 1.64 1.39 1x4bA10 LEU 17 HB3 0.00 -0.03 0.18 -0.04 1.64 1.75 1x4bA10 LEU 17 HG -0.01 0.14 0.23 -0.04 1.64 1.95 1x4bA10 LEU 17 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.79 1x4bA10 LEU 17 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1x4bA10 GLU 18 H 0.02 0.27 0.15 -0.55 8.60 8.49 1x4bA10 GLU 18 HA 0.03 0.20 0.80 -0.75 4.29 4.57 1x4bA10 GLU 18 HB2 0.01 -0.12 -0.10 -0.04 2.09 1.84 1x4bA10 GLU 18 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 1x4bA10 GLU 18 HG2 0.01 0.02 0.13 -0.04 2.34 2.46 1x4bA10 GLU 18 HG3 0.01 0.12 0.20 -0.04 2.34 2.64 1x4bA10 ARG 19 H 0.03 0.31 0.23 -0.55 8.46 8.48 1x4bA10 ARG 19 HA 0.06 0.17 0.57 -0.75 4.34 4.39 1x4bA10 ARG 19 HB2 0.07 -0.04 0.04 -0.04 1.90 1.93 1x4bA10 ARG 19 HB3 0.13 0.13 -0.20 -0.04 1.80 1.82 1x4bA10 ARG 19 HG2 0.03 -0.02 -0.05 -0.04 1.67 1.60 1x4bA10 ARG 19 HG3 0.02 -0.06 -0.17 -0.04 1.67 1.42 1x4bA10 ARG 19 HD2 0.10 0.01 -0.11 -0.04 3.22 3.17 1x4bA10 ARG 19 HD3 0.09 0.01 -0.25 -0.04 3.22 3.03 1x4bA10 LYS 20 H 0.02 0.32 -0.00 -0.55 8.42 8.20 1x4bA10 LYS 20 HA -0.00 -0.08 0.40 -0.75 4.32 3.88 1x4bA10 LYS 20 HB2 0.01 0.03 -0.45 -0.04 1.87 1.42 1x4bA10 LYS 20 HB3 0.00 0.03 -0.01 -0.04 1.79 1.77 1x4bA10 LYS 20 HG2 -0.00 -0.08 0.07 -0.04 1.46 1.40 1x4bA10 LYS 20 HG3 0.00 0.07 0.24 -0.04 1.46 1.73 1x4bA10 LYS 20 HD2 0.00 0.02 0.06 -0.04 1.69 1.73 1x4bA10 LYS 20 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1x4bA10 LYS 20 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1x4bA10 LYS 20 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1x4bA10 LYS 21 H -0.02 0.05 0.06 -0.55 8.42 7.95 1x4bA10 LYS 21 HA -0.03 -0.06 0.39 -0.75 4.32 3.86 1x4bA10 LYS 21 HB2 -0.01 0.29 -0.15 -0.04 1.87 1.96 1x4bA10 LYS 21 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 1x4bA10 LYS 21 HG2 -0.01 -0.06 0.00 -0.04 1.46 1.35 1x4bA10 LYS 21 HG3 -0.01 0.06 -0.15 -0.04 1.46 1.32 1x4bA10 LYS 21 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 1x4bA10 LYS 21 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 1x4bA10 LYS 21 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1x4bA10 LYS 21 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 1x4bA10 ARG 22 H -0.04 0.10 0.12 -0.55 8.46 8.09 1x4bA10 ARG 22 HA -0.05 -0.05 0.38 -0.75 4.34 3.87 1x4bA10 ARG 22 HB2 -0.01 0.13 -0.22 -0.04 1.90 1.76 1x4bA10 ARG 22 HB3 -0.01 0.00 0.24 -0.04 1.80 1.99 1x4bA10 ARG 22 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.61 1x4bA10 ARG 22 HG3 -0.03 -0.04 0.08 -0.04 1.67 1.64 1x4bA10 ARG 22 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.13 1x4bA10 ARG 22 HD3 -0.02 0.08 -0.04 -0.04 3.22 3.20 1x4bA10 GLU 23 H -0.12 0.02 -0.06 -0.55 8.60 7.88 1x4bA10 GLU 23 HA -0.15 0.35 0.73 -0.75 4.29 4.47 1x4bA10 GLU 23 HB2 -0.24 -0.09 0.06 -0.04 2.09 1.79 1x4bA10 GLU 23 HB3 -0.65 0.09 -0.07 -0.04 1.99 1.32 1x4bA10 GLU 23 HG2 -0.12 0.06 -0.08 -0.04 2.34 2.16 1x4bA10 GLU 23 HG3 -0.07 0.12 -0.11 -0.04 2.34 2.25 1x4bA10 LYS 24 H -0.25 0.07 0.09 -0.55 8.42 7.78 1x4bA10 LYS 24 HA -0.31 0.16 0.37 -0.75 4.32 3.78 1x4bA10 LYS 24 HB2 -0.13 -0.08 0.12 -0.04 1.87 1.75 1x4bA10 LYS 24 HB3 -0.05 0.08 0.01 -0.04 1.79 1.78 1x4bA10 LYS 24 HG2 -0.19 0.02 0.03 -0.04 1.46 1.28 1x4bA10 LYS 24 HG3 -0.10 0.00 0.03 -0.04 1.46 1.36 1x4bA10 LYS 24 HD2 0.02 0.03 0.07 -0.04 1.69 1.76 1x4bA10 LYS 24 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1x4bA10 LYS 24 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.91 1x4bA10 LYS 24 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1x4bA10 GLU 25 H -0.07 -0.13 -0.85 -0.55 8.60 7.00 1x4bA10 GLU 25 HA 0.03 0.20 0.63 -0.75 4.29 4.40 1x4bA10 GLU 25 HB2 -0.02 -0.18 -0.01 -0.04 2.09 1.83 1x4bA10 GLU 25 HB3 0.00 0.15 -0.03 -0.04 1.99 2.06 1x4bA10 GLU 25 HG2 -0.02 0.02 -0.04 -0.04 2.34 2.26 1x4bA10 GLU 25 HG3 0.00 0.06 -0.03 -0.04 2.34 2.34 1x4bA10 GLN 26 H 0.04 0.25 -0.10 -0.55 8.47 8.12 1x4bA10 GLN 26 HA 0.11 0.08 0.41 -0.75 4.36 4.20 1x4bA10 GLN 26 HB2 0.12 0.25 0.24 -0.04 2.15 2.71 1x4bA10 GLN 26 HB3 0.07 0.01 0.26 -0.04 2.02 2.32 1x4bA10 GLN 26 HG2 0.15 -0.07 0.30 -0.04 2.40 2.74 1x4bA10 GLN 26 HG3 0.34 0.01 -0.29 -0.04 2.39 2.41 1x4bA10 GLN 26 HE21 0.05 0.22 0.21 -0.04 6.97 7.41 1x4bA10 GLN 26 HE22 0.05 -0.10 0.08 -0.04 7.69 7.69 1x4bA10 PHE 27 H 0.28 0.08 -0.86 -0.55 8.34 7.29 1x4bA10 PHE 27 HA 0.03 0.08 0.41 -0.75 4.62 4.38 1x4bA10 PHE 27 HB2 0.02 -0.07 -0.02 -0.04 3.15 3.05 1x4bA10 PHE 27 HB3 0.03 -0.05 -0.12 -0.04 3.06 2.88 1x4bA10 PHE 27 HD2 0.02 -0.01 -0.08 -0.04 7.28 7.17 1x4bA10 PHE 27 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.27 1x4bA10 PHE 27 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.18 1x4bA10 ARG 28 H 0.19 0.25 -0.14 -0.55 8.46 8.21 1x4bA10 ARG 28 HA 0.14 0.11 0.68 -0.75 4.34 4.52 1x4bA10 ARG 28 HB2 0.12 0.02 -0.00 -0.04 1.90 2.00 1x4bA10 ARG 28 HB3 0.15 -0.05 -0.03 -0.04 1.80 1.84 1x4bA10 ARG 28 HG2 0.15 -0.09 -0.16 -0.04 1.67 1.52 1x4bA10 ARG 28 HG3 0.15 0.23 0.09 -0.04 1.67 2.09 1x4bA10 ARG 28 HD2 0.10 0.13 -0.08 -0.04 3.22 3.33 1x4bA10 ARG 28 HD3 0.09 -0.13 -0.06 -0.04 3.22 3.08 1x4bA10 LYS 29 H 0.14 0.49 -0.14 -0.55 8.42 8.35 1x4bA10 LYS 29 HA 0.12 -0.01 0.62 -0.75 4.32 4.30 1x4bA10 LYS 29 HB2 0.06 -0.13 -0.08 -0.04 1.87 1.68 1x4bA10 LYS 29 HB3 0.09 -0.00 -0.14 -0.04 1.79 1.70 1x4bA10 LYS 29 HG2 0.14 0.06 -0.19 -0.04 1.46 1.42 1x4bA10 LYS 29 HG3 0.18 0.06 -0.21 -0.04 1.46 1.45 1x4bA10 LYS 29 HD2 -0.04 -0.06 -0.14 -0.04 1.69 1.41 1x4bA10 LYS 29 HD3 -0.04 -0.06 -0.13 -0.04 1.68 1.40 1x4bA10 LYS 29 HE2 -0.21 -0.03 -0.10 -0.04 2.99 2.61 1x4bA10 LYS 29 HE3 -0.24 0.08 -0.12 -0.04 2.99 2.67 1x4bA10 LEU 30 H 0.14 0.38 0.26 -0.55 8.37 8.60 1x4bA10 LEU 30 HA 0.17 0.42 0.74 -0.75 4.35 4.93 1x4bA10 LEU 30 HB2 0.18 0.08 0.12 -0.04 1.64 1.98 1x4bA10 LEU 30 HB3 0.10 -0.15 -0.02 -0.04 1.64 1.53 1x4bA10 LEU 30 HG 0.11 0.19 0.00 -0.04 1.64 1.90 1x4bA10 LEU 30 HD13 0.10 0.05 -0.18 -0.04 0.93 0.85 1x4bA10 LEU 30 HD23 0.11 -0.05 -0.13 -0.04 0.89 0.78 1x4bA10 PHE 31 H 0.23 0.77 0.25 -0.55 8.34 9.04 1x4bA10 PHE 31 HA -0.01 0.27 1.21 -0.75 4.62 5.33 1x4bA10 PHE 31 HB2 0.14 0.05 -0.05 -0.04 3.15 3.26 1x4bA10 PHE 31 HB3 0.02 -0.10 0.19 -0.04 3.06 3.14 1x4bA10 PHE 31 HD2 0.05 -0.03 -0.27 -0.04 7.28 6.99 1x4bA10 PHE 31 HE2 -0.24 -0.05 -0.14 -0.04 7.38 6.90 1x4bA10 PHE 31 HZ -1.66 -0.06 -0.11 -0.04 7.32 5.45 1x4bA10 ILE 32 H -0.36 0.41 0.14 -0.55 8.25 7.89 1x4bA10 ILE 32 HA 0.07 0.09 0.72 -0.75 4.18 4.30 1x4bA10 ILE 32 HB -0.16 -0.11 -0.00 -0.04 1.89 1.58 1x4bA10 ILE 32 HG12 -0.25 -0.00 -0.20 -0.04 1.49 1.00 1x4bA10 ILE 32 HG13 -0.44 0.02 -0.18 -0.04 1.21 0.58 1x4bA10 ILE 32 HG23 0.20 0.01 -0.21 -0.04 0.93 0.89 1x4bA10 ILE 32 HD13 -0.40 0.02 -0.20 -0.04 0.88 0.26 1x4bA10 GLY 33 H 0.14 0.55 0.18 -0.55 8.43 8.76 1x4bA10 GLY 33 HA2 0.11 0.06 1.02 -0.51 4.01 4.69 1x4bA10 GLY 33 HA3 0.21 0.10 0.35 -0.51 4.01 4.16 1x4bA10 GLY 34 H 0.03 0.33 0.32 -0.55 8.43 8.56 1x4bA10 GLY 34 HA2 -0.02 0.05 0.37 -0.51 4.01 3.89 1x4bA10 GLY 34 HA3 0.02 0.21 1.02 -0.51 4.01 4.74 1x4bA10 LEU 35 H -0.03 0.71 0.23 -0.55 8.37 8.73 1x4bA10 LEU 35 HA -0.03 0.12 0.41 -0.75 4.35 4.09 1x4bA10 LEU 35 HB2 -0.06 -0.12 -0.37 -0.04 1.64 1.05 1x4bA10 LEU 35 HB3 -0.03 0.06 -0.00 -0.04 1.64 1.62 1x4bA10 LEU 35 HG -0.01 -0.02 -0.19 -0.04 1.64 1.37 1x4bA10 LEU 35 HD13 -0.02 0.05 -0.35 -0.04 0.93 0.57 1x4bA10 LEU 35 HD23 -0.11 0.01 -0.25 -0.04 0.89 0.50 1x4bA10 SER 36 H -0.09 0.06 -0.61 -0.55 8.46 7.28 1x4bA10 SER 36 HA -0.12 0.08 0.30 -0.75 4.49 4.00 1x4bA10 SER 36 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.95 1x4bA10 SER 36 HB3 -0.01 0.08 -0.44 -0.04 3.93 3.51 1x4bA10 PHE 37 H 0.05 0.47 0.11 -0.55 8.34 8.41 1x4bA10 PHE 37 HA -0.01 -0.03 0.01 -0.75 4.62 3.83 1x4bA10 PHE 37 HB2 -0.00 -0.11 -0.57 -0.04 3.15 2.42 1x4bA10 PHE 37 HB3 -0.01 0.01 -0.13 -0.04 3.06 2.89 1x4bA10 PHE 37 HD2 -0.00 -0.16 -0.15 -0.04 7.28 6.94 1x4bA10 PHE 37 HE2 0.02 -0.08 0.11 -0.04 7.38 7.39 1x4bA10 PHE 37 HZ 0.03 -0.12 0.06 -0.04 7.32 7.25 1x4bA10 GLU 38 H 0.10 0.08 0.16 -0.55 8.60 8.40 1x4bA10 GLU 38 HA 0.05 0.19 0.61 -0.75 4.29 4.39 1x4bA10 GLU 38 HB2 0.04 0.02 0.18 -0.04 2.09 2.29 1x4bA10 GLU 38 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.92 1x4bA10 GLU 38 HG2 0.02 0.02 0.01 -0.04 2.34 2.36 1x4bA10 GLU 38 HG3 0.04 0.03 -0.04 -0.04 2.34 2.34 1x4bA10 THR 39 H 0.01 0.18 0.12 -0.55 8.28 8.04 1x4bA10 THR 39 HA -0.00 -0.12 0.33 -0.75 4.39 3.84 1x4bA10 THR 39 HB -0.02 0.24 0.20 -0.04 4.32 4.70 1x4bA10 THR 39 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 1x4bA10 THR 40 H -0.00 -0.05 0.20 -0.55 8.28 7.88 1x4bA10 THR 40 HA -0.02 0.23 0.57 -0.75 4.39 4.41 1x4bA10 THR 40 HB -0.01 -0.11 0.22 -0.04 4.32 4.38 1x4bA10 THR 40 HG23 -0.00 0.05 0.09 -0.04 1.22 1.32 1x4bA10 GLU 41 H -0.02 0.19 0.12 -0.55 8.60 8.34 1x4bA10 GLU 41 HA -0.03 0.15 0.28 -0.75 4.29 3.93 1x4bA10 GLU 41 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 1x4bA10 GLU 41 HB3 -0.02 0.15 -0.03 -0.04 1.99 2.06 1x4bA10 GLU 41 HG2 -0.04 -0.05 -0.07 -0.04 2.34 2.14 1x4bA10 GLU 41 HG3 -0.02 -0.00 0.12 -0.04 2.34 2.39 1x4bA10 GLU 42 H -0.00 0.09 -0.03 -0.55 8.60 8.12 1x4bA10 GLU 42 HA 0.01 0.15 0.37 -0.75 4.29 4.05 1x4bA10 GLU 42 HB2 -0.00 0.07 0.11 -0.04 2.09 2.23 1x4bA10 GLU 42 HB3 0.00 -0.10 0.13 -0.04 1.99 1.98 1x4bA10 GLU 42 HG2 0.00 -0.03 -0.13 -0.04 2.34 2.14 1x4bA10 GLU 42 HG3 -0.00 0.07 -0.01 -0.04 2.34 2.36 1x4bA10 SER 43 H 0.01 0.08 -0.11 -0.55 8.46 7.89 1x4bA10 SER 43 HA 0.02 0.09 0.26 -0.75 4.49 4.11 1x4bA10 SER 43 HB2 0.01 -0.16 0.05 -0.04 3.95 3.81 1x4bA10 SER 43 HB3 0.00 0.05 -0.07 -0.04 3.93 3.88 1x4bA10 LEU 44 H 0.03 0.40 -0.54 -0.55 8.37 7.72 1x4bA10 LEU 44 HA 0.14 -0.02 0.26 -0.75 4.35 3.97 1x4bA10 LEU 44 HB2 0.03 0.03 -0.09 -0.04 1.64 1.56 1x4bA10 LEU 44 HB3 0.02 0.14 0.04 -0.04 1.64 1.80 1x4bA10 LEU 44 HG 0.23 -0.04 -0.21 -0.04 1.64 1.57 1x4bA10 LEU 44 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.78 1x4bA10 LEU 44 HD23 -0.09 -0.02 -0.20 -0.04 0.89 0.55 1x4bA10 ARG 45 H 0.06 0.56 -0.18 -0.55 8.46 8.35 1x4bA10 ARG 45 HA 0.12 -0.01 0.39 -0.75 4.34 4.08 1x4bA10 ARG 45 HB2 0.02 0.15 0.26 -0.04 1.90 2.28 1x4bA10 ARG 45 HB3 0.02 -0.04 -0.05 -0.04 1.80 1.69 1x4bA10 ARG 45 HG2 -0.02 -0.05 0.00 -0.04 1.67 1.56 1x4bA10 ARG 45 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.60 1x4bA10 ARG 45 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.13 1x4bA10 ARG 45 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1x4bA10 ASN 46 H 0.04 0.91 0.03 -0.55 8.53 8.97 1x4bA10 ASN 46 HA -0.01 -0.02 0.26 -0.75 4.76 4.24 1x4bA10 ASN 46 HB2 0.01 -0.10 -0.03 -0.04 2.88 2.71 1x4bA10 ASN 46 HB3 0.03 0.11 0.05 -0.04 2.79 2.94 1x4bA10 ASN 46 HD21 0.02 0.00 -0.13 -0.04 7.03 6.89 1x4bA10 ASN 46 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.61 1x4bA10 TYR 47 H 0.15 0.28 -0.94 -0.55 8.29 7.23 1x4bA10 TYR 47 HA -0.25 0.11 0.76 -0.75 4.56 4.43 1x4bA10 TYR 47 HB2 -0.09 -0.07 0.04 -0.04 3.06 2.90 1x4bA10 TYR 47 HB3 -0.03 0.23 0.16 -0.04 2.98 3.30 1x4bA10 TYR 47 HD2 -0.50 -0.02 -0.07 -0.04 7.15 6.52 1x4bA10 TYR 47 HE2 -0.34 0.05 0.02 -0.04 6.85 6.54 1x4bA10 TYR 48 H 0.32 0.59 0.25 -0.55 8.29 8.89 1x4bA10 TYR 48 HA 0.30 0.09 0.65 -0.75 4.56 4.84 1x4bA10 TYR 48 HB2 0.12 0.12 0.13 -0.04 3.06 3.39 1x4bA10 TYR 48 HB3 0.14 -0.09 0.17 -0.04 2.98 3.16 1x4bA10 TYR 48 HD2 0.52 0.10 0.01 -0.04 7.15 7.74 1x4bA10 TYR 48 HE2 0.25 -0.02 -0.12 -0.04 6.85 6.92 1x4bA10 GLU 49 H -0.08 0.20 -0.77 -0.55 8.60 7.41 1x4bA10 GLU 49 HA 0.09 0.38 0.91 -0.75 4.29 4.91 1x4bA10 GLU 49 HB2 -0.03 0.14 -0.08 -0.04 2.09 2.08 1x4bA10 GLU 49 HB3 -0.02 -0.06 -0.09 -0.04 1.99 1.78 1x4bA10 GLU 49 HG2 0.02 -0.04 0.04 -0.04 2.34 2.33 1x4bA10 GLU 49 HG3 0.02 -0.09 -0.30 -0.04 2.34 1.93 1x4bA10 GLN 50 H -0.35 0.30 -0.11 -0.55 8.47 7.76 1x4bA10 GLN 50 HA -0.15 0.12 0.54 -0.75 4.36 4.11 1x4bA10 GLN 50 HB2 -0.36 -0.02 0.12 -0.04 2.15 1.85 1x4bA10 GLN 50 HB3 -0.40 0.02 0.10 -0.04 2.02 1.70 1x4bA10 GLN 50 HG2 -1.50 -0.05 -0.11 -0.04 2.40 0.70 1x4bA10 GLN 50 HG3 -1.11 -0.02 -0.07 -0.04 2.39 1.14 1x4bA10 GLN 50 HE21 -2.86 -0.06 0.04 -0.04 6.97 4.05 1x4bA10 GLN 50 HE22 -1.86 -0.11 0.11 -0.04 7.69 5.78 1x4bA10 TRP 51 H 0.12 0.01 -0.54 -0.55 7.97 7.01 1x4bA10 TRP 51 HA 0.01 0.22 0.80 -0.75 4.62 4.90 1x4bA10 TRP 51 HB2 0.27 0.02 -0.03 -0.04 3.23 3.45 1x4bA10 TRP 51 HB3 -0.01 -0.02 -0.06 -0.04 3.23 3.10 1x4bA10 TRP 51 HD1 -0.03 0.02 -0.09 -0.04 7.22 7.08 1x4bA10 TRP 51 HE1 -0.04 0.04 -0.07 -0.04 10.20 10.09 1x4bA10 TRP 51 HE3 0.10 -0.07 0.02 -0.04 7.59 7.60 1x4bA10 TRP 51 HZ2 -0.12 0.11 0.03 -0.04 7.44 7.42 1x4bA10 TRP 51 HZ3 -1.41 -0.09 -0.12 -0.04 7.13 5.46 1x4bA10 TRP 51 HH2 -1.33 -0.06 -0.02 -0.04 7.19 5.75 1x4bA10 GLY 52 H 0.48 0.28 -0.14 -0.55 8.43 8.50 1x4bA10 GLY 52 HA2 0.25 0.07 0.35 -0.51 4.01 4.17 1x4bA10 GLY 52 HA3 0.56 -0.10 0.27 -0.51 4.01 4.24 1x4bA10 LYS 53 H 0.21 0.08 0.14 -0.55 8.42 8.29 1x4bA10 LYS 53 HA 0.06 0.19 0.77 -0.75 4.32 4.59 1x4bA10 LYS 53 HB2 0.08 -0.06 0.17 -0.04 1.87 2.02 1x4bA10 LYS 53 HB3 0.05 0.04 -0.03 -0.04 1.79 1.81 1x4bA10 LYS 53 HG2 0.03 0.02 -0.03 -0.04 1.46 1.44 1x4bA10 LYS 53 HG3 0.05 0.09 -0.04 -0.04 1.46 1.52 1x4bA10 LYS 53 HD2 0.04 -0.04 0.00 -0.04 1.69 1.66 1x4bA10 LYS 53 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1x4bA10 LYS 53 HE2 0.08 -0.14 -0.08 -0.04 2.99 2.80 1x4bA10 LYS 53 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 1x4bA10 LEU 54 H -0.08 0.25 0.08 -0.55 8.37 8.07 1x4bA10 LEU 54 HA -0.23 0.07 0.21 -0.75 4.35 3.64 1x4bA10 LEU 54 HB2 -0.12 -0.03 0.01 -0.04 1.64 1.45 1x4bA10 LEU 54 HB3 -0.23 -0.03 -0.18 -0.04 1.64 1.16 1x4bA10 LEU 54 HG -0.21 0.14 0.00 -0.04 1.64 1.53 1x4bA10 LEU 54 HD13 -0.16 -0.02 -0.06 -0.04 0.93 0.65 1x4bA10 LEU 54 HD23 -1.40 0.00 -0.25 -0.04 0.89 -0.80 1x4bA10 THR 55 H -0.01 0.45 0.36 -0.55 8.28 8.54 1x4bA10 THR 55 HA 0.00 -0.01 0.34 -0.75 4.39 3.96 1x4bA10 THR 55 HB 0.02 -0.08 0.09 -0.04 4.32 4.31 1x4bA10 THR 55 HG23 0.05 0.01 0.02 -0.04 1.22 1.26 1x4bA10 ASP 56 H -0.04 0.13 -0.62 -0.55 8.40 7.32 1x4bA10 ASP 56 HA -0.01 0.11 0.54 -0.75 4.63 4.51 1x4bA10 ASP 56 HB2 -0.00 0.09 -0.29 -0.04 2.71 2.46 1x4bA10 ASP 56 HB3 -0.00 -0.08 0.02 -0.04 2.70 2.59 1x4bA10 CYS 57 H -0.02 0.24 0.07 -0.55 8.50 8.24 1x4bA10 CYS 57 HA -0.03 0.35 1.17 -0.75 4.58 5.31 1x4bA10 CYS 57 HB2 -0.04 0.05 0.05 -0.04 2.97 2.98 1x4bA10 CYS 57 HB3 -0.06 -0.00 -0.04 -0.04 2.97 2.83 1x4bA10 VAL 58 H 0.06 0.63 0.31 -0.55 8.24 8.69 1x4bA10 VAL 58 HA 0.01 0.17 1.00 -0.75 4.13 4.56 1x4bA10 VAL 58 HB 0.21 0.01 0.06 -0.04 2.12 2.36 1x4bA10 VAL 58 HG13 0.17 -0.01 -0.15 -0.04 0.97 0.95 1x4bA10 VAL 58 HG23 0.02 0.03 -0.14 -0.04 0.95 0.82 1x4bA10 VAL 59 H -0.03 0.24 0.12 -0.55 8.24 8.01 1x4bA10 VAL 59 HA -0.23 0.14 0.99 -0.75 4.13 4.28 1x4bA10 VAL 59 HB -0.08 -0.03 -0.30 -0.04 2.12 1.67 1x4bA10 VAL 59 HG13 -0.05 -0.05 0.08 -0.04 0.97 0.90 1x4bA10 VAL 59 HG23 -0.13 0.05 -0.14 -0.04 0.95 0.69 1x4bA10 MET 60 H -0.55 0.43 0.39 -0.55 8.47 8.19 1x4bA10 MET 60 HA -0.16 0.06 0.46 -0.75 4.52 4.12 1x4bA10 MET 60 HB2 -1.73 0.19 0.18 -0.04 2.15 0.76 1x4bA10 MET 60 HB3 -0.51 -0.03 -0.01 -0.04 2.03 1.44 1x4bA10 MET 60 HG2 -0.29 -0.04 0.02 -0.04 2.63 2.29 1x4bA10 MET 60 HG3 -0.17 0.03 -0.04 -0.04 2.56 2.34 1x4bA10 MET 60 HE3 0.11 -0.03 -0.18 -0.04 2.10 1.97 1x4bA10 ARG 61 H -0.08 0.29 0.18 -0.55 8.46 8.30 1x4bA10 ARG 61 HA -0.03 -0.12 0.90 -0.75 4.34 4.33 1x4bA10 ARG 61 HB2 -0.02 0.09 0.01 -0.04 1.90 1.94 1x4bA10 ARG 61 HB3 -0.01 -0.20 -0.01 -0.04 1.80 1.54 1x4bA10 ARG 61 HG2 -0.05 0.06 -0.29 -0.04 1.67 1.35 1x4bA10 ARG 61 HG3 -0.06 0.15 -0.18 -0.04 1.67 1.54 1x4bA10 ARG 61 HD2 -0.02 0.04 -0.03 -0.04 3.22 3.16 1x4bA10 ARG 61 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 1x4bA10 ASP 62 H 0.06 0.20 -0.34 -0.55 8.40 7.77 1x4bA10 ASP 62 HA 0.07 0.16 0.34 -0.75 4.63 4.44 1x4bA10 ASP 62 HB2 0.03 -0.26 0.14 -0.04 2.71 2.58 1x4bA10 ASP 62 HB3 0.05 -0.13 0.11 -0.04 2.70 2.69 1x4bA10 PRO 63 HA 0.02 0.17 0.53 -0.51 4.44 4.65 1x4bA10 PRO 63 HB2 0.03 0.05 0.03 -0.04 2.28 2.35 1x4bA10 PRO 63 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1x4bA10 PRO 63 HG2 0.04 0.04 0.07 -0.04 2.03 2.14 1x4bA10 PRO 63 HG3 0.05 0.06 0.09 -0.04 2.03 2.19 1x4bA10 PRO 63 HD2 0.06 0.03 0.23 -0.04 3.68 3.96 1x4bA10 PRO 63 HD3 0.06 0.16 0.19 -0.04 3.65 4.03 1x4bA10 ALA 64 H 0.03 -0.06 -0.17 -0.55 8.40 7.66 1x4bA10 ALA 64 HA 0.01 0.25 0.76 -0.75 4.34 4.60 1x4bA10 ALA 64 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 1x4bA10 SER 65 H 0.02 -0.16 -0.10 -0.55 8.46 7.67 1x4bA10 SER 65 HA -0.02 0.21 0.57 -0.75 4.49 4.49 1x4bA10 SER 65 HB2 -0.04 -0.16 0.01 -0.04 3.95 3.72 1x4bA10 SER 65 HB3 -0.05 0.10 0.05 -0.04 3.93 3.99 1x4bA10 LYS 66 H -0.00 0.20 -0.05 -0.55 8.42 8.02 1x4bA10 LYS 66 HA -0.01 0.12 0.23 -0.75 4.32 3.91 1x4bA10 LYS 66 HB2 -0.01 0.11 -0.68 -0.04 1.87 1.25 1x4bA10 LYS 66 HB3 -0.02 -0.01 0.21 -0.04 1.79 1.93 1x4bA10 LYS 66 HG2 -0.00 0.04 -0.01 -0.04 1.46 1.44 1x4bA10 LYS 66 HG3 -0.00 0.03 -0.08 -0.04 1.46 1.37 1x4bA10 LYS 66 HD2 -0.01 -0.05 0.08 -0.04 1.69 1.67 1x4bA10 LYS 66 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.61 1x4bA10 LYS 66 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1x4bA10 LYS 66 HE3 -0.01 0.06 0.01 -0.04 2.99 3.01 1x4bA10 ARG 67 H -0.04 -0.03 -0.26 -0.55 8.46 7.58 1x4bA10 ARG 67 HA -0.06 0.24 0.93 -0.75 4.34 4.70 1x4bA10 ARG 67 HB2 -0.26 0.01 0.12 -0.04 1.90 1.73 1x4bA10 ARG 67 HB3 -0.17 0.01 0.12 -0.04 1.80 1.71 1x4bA10 ARG 67 HG2 -0.08 0.09 -0.27 -0.04 1.67 1.38 1x4bA10 ARG 67 HG3 -0.08 0.00 -0.57 -0.04 1.67 0.98 1x4bA10 ARG 67 HD2 -0.15 -0.05 -0.03 -0.04 3.22 2.95 1x4bA10 ARG 67 HD3 -0.13 -0.02 -0.02 -0.04 3.22 3.00 1x4bA10 SER 68 H -0.01 0.07 -0.21 -0.55 8.46 7.76 1x4bA10 SER 68 HA 0.01 0.00 0.48 -0.75 4.49 4.23 1x4bA10 SER 68 HB2 0.16 0.36 0.05 -0.04 3.95 4.48 1x4bA10 SER 68 HB3 0.09 -0.12 0.02 -0.04 3.93 3.88 1x4bA10 ARG 69 H -0.04 0.66 0.33 -0.55 8.46 8.87 1x4bA10 ARG 69 HA 0.28 0.14 0.71 -0.75 4.34 4.72 1x4bA10 ARG 69 HB2 -0.29 0.11 -0.18 -0.04 1.90 1.49 1x4bA10 ARG 69 HB3 0.16 0.06 -0.14 -0.04 1.80 1.84 1x4bA10 ARG 69 HG2 0.10 -0.20 -0.19 -0.04 1.67 1.34 1x4bA10 ARG 69 HG3 0.02 -0.00 -0.36 -0.04 1.67 1.30 1x4bA10 ARG 69 HD2 0.18 -0.02 -0.06 -0.04 3.22 3.28 1x4bA10 ARG 69 HD3 0.42 0.05 -0.09 -0.04 3.22 3.56 1x4bA10 GLY 70 H -0.08 0.09 0.11 -0.55 8.43 7.99 1x4bA10 GLY 70 HA2 -0.08 0.01 -0.10 -0.51 4.01 3.32 1x4bA10 GLY 70 HA3 -0.25 0.30 0.62 -0.51 4.01 4.17 1x4bA10 PHE 71 H -0.28 0.12 0.18 -0.55 8.34 7.81 1x4bA10 PHE 71 HA -0.27 0.17 0.67 -0.75 4.62 4.44 1x4bA10 PHE 71 HB2 -0.41 0.23 0.20 -0.04 3.15 3.14 1x4bA10 PHE 71 HB3 -0.10 -0.04 -0.36 -0.04 3.06 2.51 1x4bA10 PHE 71 HD2 -0.80 0.09 -0.27 -0.04 7.28 6.26 1x4bA10 PHE 71 HE2 -0.01 0.01 -0.12 -0.04 7.38 7.22 1x4bA10 PHE 71 HZ 0.15 0.00 -0.08 -0.04 7.32 7.36 1x4bA10 GLY 72 H -0.50 0.53 0.33 -0.55 8.43 8.24 1x4bA10 GLY 72 HA2 -0.89 -0.05 0.66 -0.51 4.01 3.23 1x4bA10 GLY 72 HA3 -0.40 0.21 0.66 -0.51 4.01 3.97 1x4bA10 PHE 73 H -0.03 0.63 0.44 -0.55 8.34 8.83 1x4bA10 PHE 73 HA -0.10 0.29 1.17 -0.75 4.62 5.23 1x4bA10 PHE 73 HB2 -0.03 -0.12 0.02 -0.04 3.15 2.98 1x4bA10 PHE 73 HB3 0.02 0.19 0.06 -0.04 3.06 3.28 1x4bA10 PHE 73 HD2 0.08 0.05 -0.09 -0.04 7.28 7.28 1x4bA10 PHE 73 HE2 0.24 -0.00 -0.11 -0.04 7.38 7.47 1x4bA10 PHE 73 HZ 0.36 -0.01 -0.10 -0.04 7.32 7.53 1x4bA10 VAL 74 H 0.05 0.52 0.22 -0.55 8.24 8.47 1x4bA10 VAL 74 HA -0.10 0.22 1.05 -0.75 4.13 4.55 1x4bA10 VAL 74 HB -0.42 0.01 -0.02 -0.04 2.12 1.64 1x4bA10 VAL 74 HG13 -0.28 -0.00 -0.23 -0.04 0.97 0.42 1x4bA10 VAL 74 HG23 -0.24 -0.01 0.03 -0.04 0.95 0.70 1x4bA10 THR 75 H -0.06 0.75 0.23 -0.55 8.28 8.65 1x4bA10 THR 75 HA 0.08 0.41 0.92 -0.75 4.39 5.05 1x4bA10 THR 75 HB 0.01 -0.11 0.16 -0.04 4.32 4.33 1x4bA10 THR 75 HG23 0.06 0.03 -0.14 -0.04 1.22 1.12 1x4bA10 PHE 76 H 0.28 0.42 0.15 -0.55 8.34 8.63 1x4bA10 PHE 76 HA 0.07 0.03 0.28 -0.75 4.62 4.25 1x4bA10 PHE 76 HB2 0.07 0.17 0.11 -0.04 3.15 3.46 1x4bA10 PHE 76 HB3 0.07 -0.15 0.08 -0.04 3.06 3.02 1x4bA10 PHE 76 HD2 0.09 0.01 -0.08 -0.04 7.28 7.26 1x4bA10 PHE 76 HE2 0.21 0.02 -0.09 -0.04 7.38 7.48 1x4bA10 PHE 76 HZ 0.59 0.01 -0.04 -0.04 7.32 7.84 1x4bA10 SER 77 H 0.28 0.03 0.20 -0.55 8.46 8.42 1x4bA10 SER 77 HA 0.10 0.17 0.65 -0.75 4.49 4.65 1x4bA10 SER 77 HB2 0.08 0.05 0.16 -0.04 3.95 4.20 1x4bA10 SER 77 HB3 0.13 -0.03 0.28 -0.04 3.93 4.27 1x4bA10 SER 78 H 0.14 -0.03 0.15 -0.55 8.46 8.17 1x4bA10 SER 78 HA 0.07 0.36 0.97 -0.75 4.49 5.13 1x4bA10 SER 78 HB2 0.05 -0.05 0.14 -0.04 3.95 4.05 1x4bA10 SER 78 HB3 0.03 -0.18 0.19 -0.04 3.93 3.94 1x4bA10 MET 79 H 0.03 0.19 0.15 -0.55 8.47 8.30 1x4bA10 MET 79 HA 0.02 0.24 0.61 -0.75 4.52 4.63 1x4bA10 MET 79 HB2 0.05 0.04 0.04 -0.04 2.15 2.24 1x4bA10 MET 79 HB3 0.01 -0.01 0.03 -0.04 2.03 2.02 1x4bA10 MET 79 HG2 -0.02 0.00 -0.02 -0.04 2.63 2.55 1x4bA10 MET 79 HG3 -0.02 0.03 0.12 -0.04 2.56 2.64 1x4bA10 MET 79 HE3 0.01 -0.01 -0.16 -0.04 2.10 1.90 1x4bA10 ALA 80 H -0.01 -0.03 -0.13 -0.55 8.40 7.69 1x4bA10 ALA 80 HA -0.05 0.21 0.51 -0.75 4.34 4.26 1x4bA10 ALA 80 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1x4bA10 GLU 81 H -0.04 -0.01 -0.05 -0.55 8.60 7.95 1x4bA10 GLU 81 HA -0.07 0.20 0.36 -0.75 4.29 4.03 1x4bA10 GLU 81 HB2 -0.05 -0.16 0.11 -0.04 2.09 1.95 1x4bA10 GLU 81 HB3 -0.03 0.18 -0.12 -0.04 1.99 1.98 1x4bA10 GLU 81 HG2 0.05 -0.16 0.14 -0.04 2.34 2.32 1x4bA10 GLU 81 HG3 0.12 -0.08 0.19 -0.04 2.34 2.54 1x4bA10 VAL 82 H -0.45 0.18 -0.25 -0.55 8.24 7.18 1x4bA10 VAL 82 HA -1.44 0.01 0.28 -0.75 4.13 2.23 1x4bA10 VAL 82 HB -0.19 -0.05 0.10 -0.04 2.12 1.94 1x4bA10 VAL 82 HG13 -0.06 -0.03 -0.05 -0.04 0.97 0.78 1x4bA10 VAL 82 HG23 0.11 0.03 -0.07 -0.04 0.95 0.98 1x4bA10 ASP 83 H -0.18 0.20 -0.62 -0.55 8.40 7.25 1x4bA10 ASP 83 HA -0.13 -0.02 0.31 -0.75 4.63 4.04 1x4bA10 ASP 83 HB2 -0.09 0.13 0.33 -0.04 2.71 3.04 1x4bA10 ASP 83 HB3 -0.09 -0.05 -0.03 -0.04 2.70 2.49 1x4bA10 ALA 84 H -0.21 0.46 -0.41 -0.55 8.40 7.69 1x4bA10 ALA 84 HA -0.14 0.01 0.38 -0.75 4.34 3.84 1x4bA10 ALA 84 HB3 -0.07 -0.05 0.12 -0.04 1.41 1.37 1x4bA10 ALA 85 H -0.44 0.30 -0.04 -0.55 8.40 7.67 1x4bA10 ALA 85 HA -1.94 0.03 0.24 -0.75 4.34 1.92 1x4bA10 ALA 85 HB3 -0.20 -0.01 0.02 -0.04 1.41 1.18 1x4bA10 MET 86 H -0.23 0.48 -0.32 -0.55 8.47 7.85 1x4bA10 MET 86 HA -0.15 -0.06 0.28 -0.75 4.52 3.83 1x4bA10 MET 86 HB2 -0.13 0.25 0.11 -0.04 2.15 2.33 1x4bA10 MET 86 HB3 -0.10 -0.08 -0.01 -0.04 2.03 1.80 1x4bA10 MET 86 HG2 -0.09 0.26 -0.02 -0.04 2.63 2.73 1x4bA10 MET 86 HG3 -0.07 -0.05 -0.06 -0.04 2.56 2.34 1x4bA10 MET 86 HE3 -0.04 -0.01 -0.05 -0.04 2.10 1.96 1x4bA10 ALA 87 H -0.19 0.52 -0.21 -0.55 8.40 7.96 1x4bA10 ALA 87 HA -0.12 0.02 0.73 -0.75 4.34 4.21 1x4bA10 ALA 87 HB3 -0.09 -0.02 0.19 -0.04 1.41 1.46 1x4bA10 ALA 88 H -0.28 0.40 -0.59 -0.55 8.40 7.38 1x4bA10 ALA 88 HA -0.03 0.08 0.72 -0.75 4.34 4.36 1x4bA10 ALA 88 HB3 -0.21 -0.01 -0.03 -0.04 1.41 1.12 1x4bA10 ARG 89 H -0.17 0.07 0.08 -0.55 8.46 7.88 1x4bA10 ARG 89 HA -0.26 0.14 0.44 -0.75 4.34 3.91 1x4bA10 ARG 89 HB2 -0.14 0.02 0.17 -0.04 1.90 1.90 1x4bA10 ARG 89 HB3 -0.10 -0.04 0.07 -0.04 1.80 1.70 1x4bA10 ARG 89 HG2 -0.54 -0.01 -0.06 -0.04 1.67 1.02 1x4bA10 ARG 89 HG3 -0.27 0.15 0.10 -0.04 1.67 1.61 1x4bA10 ARG 89 HD2 -0.08 -0.02 0.10 -0.04 3.22 3.18 1x4bA10 ARG 89 HD3 -0.10 -0.04 0.11 -0.04 3.22 3.15 1x4bA10 PRO 90 HA -0.05 0.05 0.40 -0.51 4.44 4.33 1x4bA10 PRO 90 HB2 0.07 0.04 0.10 -0.04 2.28 2.45 1x4bA10 PRO 90 HB3 0.02 0.03 0.16 -0.04 2.02 2.19 1x4bA10 PRO 90 HG2 0.06 0.01 0.01 -0.04 2.03 2.07 1x4bA10 PRO 90 HG3 0.03 0.01 0.08 -0.04 2.03 2.10 1x4bA10 PRO 90 HD2 0.06 0.08 0.18 -0.04 3.68 3.97 1x4bA10 PRO 90 HD3 0.02 0.09 0.29 -0.04 3.65 4.00 1x4bA10 HIS 91 H 0.14 0.26 0.20 -0.55 8.41 8.47 1x4bA10 HIS 91 HA 0.29 0.28 0.98 -0.75 4.63 5.43 1x4bA10 HIS 91 HB2 0.14 -0.02 -0.03 -0.04 3.26 3.31 1x4bA10 HIS 91 HB3 0.21 -0.08 -0.12 -0.04 3.20 3.17 1x4bA10 HIS 91 HD2 0.28 0.41 0.13 -0.04 6.97 7.75 1x4bA10 HIS 91 HE1 -0.55 -0.14 -0.18 -0.04 7.75 6.84 1x4bA10 SER 92 H 0.36 0.27 0.11 -0.55 8.46 8.65 1x4bA10 SER 92 HA 0.01 0.29 1.19 -0.75 4.49 5.24 1x4bA10 SER 92 HB2 0.04 -0.05 -0.11 -0.04 3.95 3.79 1x4bA10 SER 92 HB3 0.07 0.03 -0.13 -0.04 3.93 3.85 1x4bA10 ILE 93 H -0.14 0.63 0.27 -0.55 8.25 8.47 1x4bA10 ILE 93 HA -0.33 0.16 0.89 -0.75 4.18 4.15 1x4bA10 ILE 93 HB -0.26 0.04 -0.08 -0.04 1.89 1.55 1x4bA10 ILE 93 HG12 -3.11 0.17 -0.26 -0.04 1.49 -1.75 1x4bA10 ILE 93 HG13 -0.82 -0.10 -0.56 -0.04 1.21 -0.32 1x4bA10 ILE 93 HG23 -0.22 -0.00 -0.06 -0.04 0.93 0.60 1x4bA10 ILE 93 HD13 -0.35 0.01 -0.15 -0.04 0.88 0.35 1x4bA10 ASP 94 H -0.09 0.20 0.12 -0.55 8.40 8.08 1x4bA10 ASP 94 HA -0.03 0.02 0.32 -0.75 4.63 4.19 1x4bA10 ASP 94 HB2 -0.04 -0.01 -0.38 -0.04 2.71 2.23 1x4bA10 ASP 94 HB3 -0.02 0.13 0.14 -0.04 2.70 2.91 1x4bA10 GLY 95 H -0.04 0.01 -0.65 -0.55 8.43 7.21 1x4bA10 GLY 95 HA2 -0.00 0.02 0.16 -0.51 4.01 3.67 1x4bA10 GLY 95 HA3 -0.00 0.10 0.47 -0.51 4.01 4.07 1x4bA10 ARG 96 H -0.03 0.52 -0.32 -0.55 8.46 8.07 1x4bA10 ARG 96 HA 0.00 0.21 0.93 -0.75 4.34 4.73 1x4bA10 ARG 96 HB2 -0.00 -0.03 0.09 -0.04 1.90 1.91 1x4bA10 ARG 96 HB3 -0.00 0.00 -0.15 -0.04 1.80 1.61 1x4bA10 ARG 96 HG2 -0.02 -0.05 -0.08 -0.04 1.67 1.48 1x4bA10 ARG 96 HG3 -0.03 -0.01 -0.28 -0.04 1.67 1.30 1x4bA10 ARG 96 HD2 -0.02 -0.07 -0.09 -0.04 3.22 3.01 1x4bA10 ARG 96 HD3 -0.03 -0.18 -0.38 -0.04 3.22 2.58 1x4bA10 VAL 97 H 0.01 0.14 0.18 -0.55 8.24 8.01 1x4bA10 VAL 97 HA 0.03 0.19 0.97 -0.75 4.13 4.56 1x4bA10 VAL 97 HB 0.02 -0.05 0.25 -0.04 2.12 2.30 1x4bA10 VAL 97 HG13 0.04 0.06 0.05 -0.04 0.97 1.07 1x4bA10 VAL 97 HG23 0.03 -0.01 0.01 -0.04 0.95 0.94 1x4bA10 VAL 98 H 0.05 0.40 0.32 -0.55 8.24 8.45 1x4bA10 VAL 98 HA 0.03 0.17 0.92 -0.75 4.13 4.50 1x4bA10 VAL 98 HB 0.06 -0.12 -0.21 -0.04 2.12 1.81 1x4bA10 VAL 98 HG13 -0.06 -0.02 -0.17 -0.04 0.97 0.68 1x4bA10 VAL 98 HG23 0.16 -0.02 -0.24 -0.04 0.95 0.80 1x4bA10 GLU 99 H 0.10 0.36 0.15 -0.55 8.60 8.66 1x4bA10 GLU 99 HA 0.07 0.09 0.70 -0.75 4.29 4.39 1x4bA10 GLU 99 HB2 0.03 0.02 0.10 -0.04 2.09 2.21 1x4bA10 GLU 99 HB3 0.03 0.06 0.08 -0.04 1.99 2.12 1x4bA10 GLU 99 HG2 0.04 -0.02 0.02 -0.04 2.34 2.34 1x4bA10 GLU 99 HG3 0.05 -0.07 0.19 -0.04 2.34 2.46 1x4bA10 PRO 100 HA 0.17 0.03 0.69 -0.51 4.44 4.83 1x4bA10 PRO 100 HB2 0.14 0.05 -0.07 -0.04 2.28 2.36 1x4bA10 PRO 100 HB3 0.33 -0.04 0.00 -0.04 2.02 2.28 1x4bA10 PRO 100 HG2 -0.03 0.10 -0.01 -0.04 2.03 2.05 1x4bA10 PRO 100 HG3 0.25 0.06 -0.06 -0.04 2.03 2.23 1x4bA10 PRO 100 HD2 0.01 0.14 0.21 -0.04 3.68 4.00 1x4bA10 PRO 100 HD3 0.15 0.09 0.06 -0.04 3.65 3.90 1x4bA10 LYS 101 H 0.16 0.32 0.30 -0.55 8.42 8.65 1x4bA10 LYS 101 HA 0.04 0.15 0.87 -0.75 4.32 4.63 1x4bA10 LYS 101 HB2 0.07 -0.08 0.15 -0.04 1.87 1.97 1x4bA10 LYS 101 HB3 -0.03 -0.02 0.18 -0.04 1.79 1.87 1x4bA10 LYS 101 HG2 0.06 0.21 -0.42 -0.04 1.46 1.26 1x4bA10 LYS 101 HG3 0.25 0.15 -0.11 -0.04 1.46 1.71 1x4bA10 LYS 101 HD2 0.08 -0.06 -0.08 -0.04 1.69 1.60 1x4bA10 LYS 101 HD3 -0.33 -0.05 -0.01 -0.04 1.68 1.25 1x4bA10 LYS 101 HE2 -0.01 0.10 -0.03 -0.04 2.99 3.01 1x4bA10 LYS 101 HE3 -0.08 -0.06 -0.02 -0.04 2.99 2.80 1x4bA10 ARG 102 H 0.01 0.19 0.19 -0.55 8.46 8.30 1x4bA10 ARG 102 HA 0.04 0.09 0.36 -0.75 4.34 4.08 1x4bA10 ARG 102 HB2 -0.01 -0.04 0.18 -0.04 1.90 1.98 1x4bA10 ARG 102 HB3 -0.00 0.04 -0.04 -0.04 1.80 1.76 1x4bA10 ARG 102 HG2 -0.02 -0.02 0.05 -0.04 1.67 1.64 1x4bA10 ARG 102 HG3 -0.04 -0.02 0.04 -0.04 1.67 1.61 1x4bA10 ARG 102 HD2 -0.03 0.11 0.07 -0.04 3.22 3.33 1x4bA10 ARG 102 HD3 -0.03 0.02 0.04 -0.04 3.22 3.21 1x4bA10 ALA 103 H 0.04 -0.09 -0.47 -0.55 8.40 7.34 1x4bA10 ALA 103 HA 0.07 -0.03 0.24 -0.75 4.34 3.87 1x4bA10 ALA 103 HB3 0.26 0.09 0.05 -0.04 1.41 1.77 1x4bA10 VAL 104 H 0.01 -0.07 -0.03 -0.55 8.24 7.60 1x4bA10 VAL 104 HA 0.06 0.24 0.92 -0.75 4.13 4.59 1x4bA10 VAL 104 HB 0.02 -0.05 0.06 -0.04 2.12 2.11 1x4bA10 VAL 104 HG13 0.02 0.04 -0.24 -0.04 0.97 0.75 1x4bA10 VAL 104 HG23 -0.01 -0.05 -0.06 -0.04 0.95 0.79 1x4bA10 ALA 105 H 0.03 0.09 0.10 -0.55 8.40 8.08 1x4bA10 ALA 105 HA 0.01 -0.03 0.38 -0.75 4.34 3.94 1x4bA10 ALA 105 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.29 1x4bA10 ARG 106 H -0.00 0.00 0.08 -0.55 8.46 7.99 1x4bA10 ARG 106 HA -0.01 -0.05 0.34 -0.75 4.34 3.86 1x4bA10 ARG 106 HB2 -0.05 0.06 -0.46 -0.04 1.90 1.41 1x4bA10 ARG 106 HB3 -0.04 0.06 0.07 -0.04 1.80 1.85 1x4bA10 ARG 106 HG2 -0.02 -0.15 0.09 -0.04 1.67 1.54 1x4bA10 ARG 106 HG3 -0.04 -0.02 -0.00 -0.04 1.67 1.57 1x4bA10 ARG 106 HD2 -0.11 0.07 -0.04 -0.04 3.22 3.10 1x4bA10 ARG 106 HD3 -0.06 -0.05 -0.02 -0.04 3.22 3.05 1x4bA10 GLU 107 H 0.00 -0.00 0.02 -0.55 8.60 8.08 1x4bA10 GLU 107 HA 0.03 -0.10 0.34 -0.75 4.29 3.81 1x4bA10 GLU 107 HB2 0.04 0.05 -0.50 -0.04 2.09 1.65 1x4bA10 GLU 107 HB3 0.03 0.12 0.10 -0.04 1.99 2.21 1x4bA10 GLU 107 HG2 0.04 -0.09 0.02 -0.04 2.34 2.27 1x4bA10 GLU 107 HG3 0.08 -0.05 -0.00 -0.04 2.34 2.32 1x4bA10 GLU 108 H 0.02 0.03 0.05 -0.55 8.60 8.15 1x4bA10 GLU 108 HA 0.01 -0.05 0.40 -0.75 4.29 3.90 1x4bA10 GLU 108 HB2 0.01 -0.01 -0.34 -0.04 2.09 1.70 1x4bA10 GLU 108 HB3 0.01 0.16 0.17 -0.04 1.99 2.28 1x4bA10 GLU 108 HG2 0.00 -0.05 0.01 -0.04 2.34 2.27 1x4bA10 GLU 108 HG3 -0.00 -0.02 -0.06 -0.04 2.34 2.22 1x4bA10 SER 109 H 0.01 0.26 0.17 -0.55 8.46 8.35 1x4bA10 SER 109 HA 0.00 0.12 0.54 -0.75 4.49 4.40 1x4bA10 SER 109 HB2 0.01 -0.03 -0.41 -0.04 3.95 3.48 1x4bA10 SER 109 HB3 0.01 0.09 -0.08 -0.04 3.93 3.91 1x4bA10 GLY 110 H 0.00 0.10 0.10 -0.55 8.43 8.09 1x4bA10 GLY 110 HA2 0.00 0.07 0.48 -0.51 4.01 4.06 1x4bA10 GLY 110 HA3 0.00 0.03 0.32 -0.51 4.01 3.85 1x4bA10 SER 111 H 0.00 0.02 0.07 -0.55 8.46 8.01 1x4bA10 SER 111 HA 0.00 0.16 0.63 -0.75 4.49 4.53 1x4bA10 SER 111 HB2 0.00 0.04 -0.29 -0.04 3.95 3.66 1x4bA10 SER 111 HB3 0.00 -0.10 -0.00 -0.04 3.93 3.79 1x4bA10 GLY 112 H 0.00 0.04 0.10 -0.55 8.43 8.02 1x4bA10 GLY 112 HA2 0.00 0.01 0.43 -0.51 4.01 3.94 1x4bA10 GLY 112 HA3 0.00 0.21 0.84 -0.51 4.01 4.55 1x4bA10 PRO 113 HA 0.00 0.13 0.52 -0.51 4.44 4.58 1x4bA10 PRO 113 HB2 0.00 0.06 0.07 -0.04 2.28 2.37 1x4bA10 PRO 113 HB3 0.00 0.02 0.12 -0.04 2.02 2.13 1x4bA10 PRO 113 HG2 0.00 0.06 0.03 -0.04 2.03 2.08 1x4bA10 PRO 113 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 1x4bA10 PRO 113 HD2 0.00 0.13 0.20 -0.04 3.68 3.97 1x4bA10 PRO 113 HD3 0.00 -0.03 0.24 -0.04 3.65 3.82 1x4bA10 SER 114 H 0.00 0.27 0.24 -0.55 8.46 8.42 1x4bA10 SER 114 HA 0.00 0.14 0.56 -0.75 4.49 4.43 1x4bA10 SER 114 HB2 0.00 -0.04 0.07 -0.04 3.95 3.95 1x4bA10 SER 114 HB3 0.00 0.17 -0.07 -0.04 3.93 3.99 1x4bA10 SER 115 H 0.00 0.35 0.20 -0.55 8.46 8.47 1x4bA10 SER 115 HA 0.00 0.05 0.38 -0.75 4.49 4.17 1x4bA10 SER 115 HB2 0.00 0.19 -0.25 -0.04 3.95 3.85 1x4bA10 SER 115 HB3 0.00 0.00 -0.13 -0.04 3.93 3.76 1x4bA10 GLY 116 H 0.00 0.11 0.06 -0.55 8.43 8.05 1x4bA10 GLY 116 HA2 0.00 0.08 0.17 -0.51 4.01 3.75 1x4bA10 GLY 116 HA3 0.00 0.19 0.47 -0.51 4.01 4.16