============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 18 1.000 -21.437 22.454 -2.665 -99.200 -91.000 HIS 29 0.900 -0.386 4.634 2.530 -99.200 -91.000 HIS 35 0.900 12.112 -3.431 8.842 -99.200 -91.000 TYR 38 0.840 10.400 -4.997 1.080 -99.200 -91.000 TYR 50 0.840 -5.353 -8.039 -5.566 -99.200 -91.000 TYR 56 0.840 7.501 0.617 -8.266 -99.200 -91.000 PHE 66 1.000 1.368 6.606 -0.803 -99.200 -91.000 HIS 81 0.900 -9.309 -10.976 -2.500 -99.200 -91.000 TRP 88 1.040 -0.937 -12.612 7.315 -99.200 -91.000 TRP6 88 1.020 0.282 -11.666 9.100 -99.200 -91.000 PHE 89 1.000 5.617 -7.315 0.848 -99.200 -91.000 TYR 102 0.840 -0.497 11.601 -1.919 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4fA20 GLY 1 HA2 -0.00 -0.09 0.21 -0.51 4.01 3.62 1x4fA20 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 1x4fA20 SER 2 H -0.00 0.14 0.02 -0.55 8.46 8.07 1x4fA20 SER 2 HA 0.00 0.14 0.81 -0.75 4.49 4.69 1x4fA20 SER 2 HB2 0.00 -0.03 0.02 -0.04 3.95 3.91 1x4fA20 SER 2 HB3 -0.00 0.09 -0.14 -0.04 3.93 3.84 1x4fA20 SER 3 H 0.00 0.31 0.10 -0.55 8.46 8.33 1x4fA20 SER 3 HA 0.00 0.04 0.47 -0.75 4.49 4.25 1x4fA20 SER 3 HB2 0.00 0.00 -0.41 -0.04 3.95 3.50 1x4fA20 SER 3 HB3 0.00 0.02 -0.10 -0.04 3.93 3.81 1x4fA20 GLY 4 H 0.00 0.14 0.00 -0.55 8.43 8.03 1x4fA20 GLY 4 HA2 0.01 0.17 0.58 -0.51 4.01 4.25 1x4fA20 GLY 4 HA3 0.00 -0.05 0.35 -0.51 4.01 3.80 1x4fA20 SER 5 H 0.00 0.09 0.08 -0.55 8.46 8.09 1x4fA20 SER 5 HA 0.00 -0.01 0.42 -0.75 4.49 4.15 1x4fA20 SER 5 HB2 0.00 0.02 -0.40 -0.04 3.95 3.54 1x4fA20 SER 5 HB3 0.00 0.04 0.15 -0.04 3.93 4.07 1x4fA20 SER 6 H 0.00 0.12 0.15 -0.55 8.46 8.19 1x4fA20 SER 6 HA 0.01 0.25 0.90 -0.75 4.49 4.89 1x4fA20 SER 6 HB2 0.01 -0.05 -0.09 -0.04 3.95 3.78 1x4fA20 SER 6 HB3 0.01 0.00 -0.03 -0.04 3.93 3.87 1x4fA20 GLY 7 H 0.01 0.26 0.10 -0.55 8.43 8.25 1x4fA20 GLY 7 HA2 0.01 0.03 0.26 -0.51 4.01 3.80 1x4fA20 GLY 7 HA3 0.00 0.11 0.65 -0.51 4.01 4.27 1x4fA20 LYS 8 H 0.00 0.12 0.09 -0.55 8.42 8.08 1x4fA20 LYS 8 HA 0.00 0.01 0.36 -0.75 4.32 3.95 1x4fA20 LYS 8 HB2 0.00 -0.01 0.14 -0.04 1.87 1.96 1x4fA20 LYS 8 HB3 0.00 -0.01 0.14 -0.04 1.79 1.88 1x4fA20 LYS 8 HG2 0.00 -0.01 -0.06 -0.04 1.46 1.34 1x4fA20 LYS 8 HG3 0.00 0.07 -0.23 -0.04 1.46 1.27 1x4fA20 LYS 8 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1x4fA20 LYS 8 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1x4fA20 LYS 8 HE2 0.00 0.05 -0.10 -0.04 2.99 2.90 1x4fA20 LYS 8 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1x4fA20 LYS 9 H 0.00 0.13 0.28 -0.55 8.42 8.28 1x4fA20 LYS 9 HA 0.00 0.22 0.99 -0.75 4.32 4.78 1x4fA20 LYS 9 HB2 0.01 0.11 0.18 -0.04 1.87 2.13 1x4fA20 LYS 9 HB3 0.01 -0.19 0.05 -0.04 1.79 1.62 1x4fA20 LYS 9 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 1x4fA20 LYS 9 HG3 0.00 0.00 0.12 -0.04 1.46 1.54 1x4fA20 LYS 9 HD2 0.00 0.15 -0.46 -0.04 1.69 1.35 1x4fA20 LYS 9 HD3 0.01 -0.12 0.04 -0.04 1.68 1.56 1x4fA20 LYS 9 HE2 0.00 0.05 0.06 -0.04 2.99 3.05 1x4fA20 LYS 9 HE3 0.00 -0.06 0.03 -0.04 2.99 2.92 1x4fA20 PRO 10 HA 0.00 0.12 0.36 -0.51 4.44 4.42 1x4fA20 PRO 10 HB2 -0.00 0.03 0.05 -0.04 2.28 2.32 1x4fA20 PRO 10 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 1x4fA20 PRO 10 HG2 -0.00 0.02 0.01 -0.04 2.03 2.01 1x4fA20 PRO 10 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1x4fA20 PRO 10 HD2 -0.00 0.09 0.24 -0.04 3.68 3.97 1x4fA20 PRO 10 HD3 -0.00 0.20 0.18 -0.04 3.65 3.99 1x4fA20 GLU 11 H 0.01 -0.00 -0.65 -0.55 8.60 7.41 1x4fA20 GLU 11 HA 0.02 0.02 0.30 -0.75 4.29 3.88 1x4fA20 GLU 11 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 1x4fA20 GLU 11 HB3 0.02 0.02 0.14 -0.04 1.99 2.13 1x4fA20 GLU 11 HG2 0.04 -0.00 -0.01 -0.04 2.34 2.33 1x4fA20 GLU 11 HG3 0.04 0.02 -0.02 -0.04 2.34 2.33 1x4fA20 GLY 12 H 0.01 0.43 0.39 -0.55 8.43 8.71 1x4fA20 GLY 12 HA2 0.00 0.08 0.91 -0.51 4.01 4.50 1x4fA20 GLY 12 HA3 0.00 0.03 0.27 -0.51 4.01 3.81 1x4fA20 LYS 13 H -0.00 0.09 0.06 -0.55 8.42 8.01 1x4fA20 LYS 13 HA -0.01 -0.01 0.35 -0.75 4.32 3.90 1x4fA20 LYS 13 HB2 -0.01 0.06 0.08 -0.04 1.87 1.95 1x4fA20 LYS 13 HB3 -0.01 -0.05 0.13 -0.04 1.79 1.81 1x4fA20 LYS 13 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.39 1x4fA20 LYS 13 HG3 -0.00 0.07 -0.03 -0.04 1.46 1.45 1x4fA20 LYS 13 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 1x4fA20 LYS 13 HD3 -0.00 -0.03 0.06 -0.04 1.68 1.67 1x4fA20 LYS 13 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 1x4fA20 LYS 13 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 1x4fA20 PRO 14 HA 0.00 0.13 0.46 -0.51 4.44 4.53 1x4fA20 PRO 14 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 1x4fA20 PRO 14 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 1x4fA20 PRO 14 HG2 -0.00 -0.01 -0.02 -0.04 2.03 1.95 1x4fA20 PRO 14 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 1x4fA20 PRO 14 HD2 -0.01 0.05 0.20 -0.04 3.68 3.87 1x4fA20 PRO 14 HD3 -0.00 0.13 0.15 -0.04 3.65 3.89 1x4fA20 ASP 15 H 0.01 0.13 0.08 -0.55 8.40 8.07 1x4fA20 ASP 15 HA 0.02 0.23 0.83 -0.75 4.63 4.95 1x4fA20 ASP 15 HB2 0.01 0.05 0.07 -0.04 2.71 2.79 1x4fA20 ASP 15 HB3 0.01 -0.04 0.21 -0.04 2.70 2.84 1x4fA20 GLN 16 H 0.02 0.33 -0.09 -0.55 8.47 8.18 1x4fA20 GLN 16 HA 0.05 0.18 0.87 -0.75 4.36 4.70 1x4fA20 GLN 16 HB2 0.01 0.04 -0.08 -0.04 2.15 2.08 1x4fA20 GLN 16 HB3 0.02 -0.00 -0.07 -0.04 2.02 1.93 1x4fA20 GLN 16 HG2 0.02 0.02 -0.07 -0.04 2.40 2.33 1x4fA20 GLN 16 HG3 0.03 0.03 -0.02 -0.04 2.39 2.39 1x4fA20 GLN 16 HE21 0.02 0.22 -0.37 -0.04 6.97 6.80 1x4fA20 GLN 16 HE22 0.01 -0.05 -0.14 -0.04 7.69 7.47 1x4fA20 LYS 17 H 0.08 0.12 -0.05 -0.55 8.42 8.01 1x4fA20 LYS 17 HA -0.01 0.09 0.39 -0.75 4.32 4.03 1x4fA20 LYS 17 HB2 0.11 0.15 -0.47 -0.04 1.87 1.62 1x4fA20 LYS 17 HB3 0.24 -0.05 -0.02 -0.04 1.79 1.92 1x4fA20 LYS 17 HG2 -0.10 -0.04 0.06 -0.04 1.46 1.34 1x4fA20 LYS 17 HG3 0.00 0.09 0.13 -0.04 1.46 1.64 1x4fA20 LYS 17 HD2 0.06 0.02 -0.01 -0.04 1.69 1.71 1x4fA20 LYS 17 HD3 0.16 -0.03 -0.05 -0.04 1.68 1.72 1x4fA20 LYS 17 HE2 -0.23 -0.01 -0.03 -0.04 2.99 2.67 1x4fA20 LYS 17 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.90 1x4fA20 PHE 18 H 0.39 0.15 0.07 -0.55 8.34 8.40 1x4fA20 PHE 18 HA -0.00 0.17 0.70 -0.75 4.62 4.73 1x4fA20 PHE 18 HB2 -0.00 -0.02 0.22 -0.04 3.15 3.31 1x4fA20 PHE 18 HB3 -0.00 0.03 0.09 -0.04 3.06 3.14 1x4fA20 PHE 18 HD2 -0.00 -0.03 0.01 -0.04 7.28 7.22 1x4fA20 PHE 18 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.33 1x4fA20 PHE 18 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27 1x4fA20 ASP 19 H -0.00 0.38 0.22 -0.55 8.40 8.45 1x4fA20 ASP 19 HA 0.05 0.15 0.92 -0.75 4.63 5.00 1x4fA20 ASP 19 HB2 0.01 0.05 -0.06 -0.04 2.71 2.66 1x4fA20 ASP 19 HB3 0.01 0.07 -0.09 -0.04 2.70 2.64 1x4fA20 GLN 20 H 0.02 0.02 0.09 -0.55 8.47 8.06 1x4fA20 GLN 20 HA 0.01 0.25 0.86 -0.75 4.36 4.72 1x4fA20 GLN 20 HB2 0.03 0.09 -0.12 -0.04 2.15 2.11 1x4fA20 GLN 20 HB3 0.02 -0.16 0.14 -0.04 2.02 1.98 1x4fA20 GLN 20 HG2 0.01 -0.03 -0.05 -0.04 2.40 2.29 1x4fA20 GLN 20 HG3 0.01 0.05 -0.19 -0.04 2.39 2.22 1x4fA20 GLN 20 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1x4fA20 GLN 20 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1x4fA20 LYS 21 H 0.01 0.07 0.13 -0.55 8.42 8.09 1x4fA20 LYS 21 HA 0.01 0.20 0.48 -0.75 4.32 4.25 1x4fA20 LYS 21 HB2 0.01 0.08 -0.28 -0.04 1.87 1.64 1x4fA20 LYS 21 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 1x4fA20 LYS 21 HG2 0.01 -0.04 0.10 -0.04 1.46 1.49 1x4fA20 LYS 21 HG3 0.01 0.06 0.08 -0.04 1.46 1.56 1x4fA20 LYS 21 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1x4fA20 LYS 21 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1x4fA20 LYS 21 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1x4fA20 LYS 21 HE3 0.00 0.06 -0.00 -0.04 2.99 3.02 1x4fA20 GLN 22 H 0.01 0.00 0.12 -0.55 8.47 8.06 1x4fA20 GLN 22 HA 0.01 0.09 0.76 -0.75 4.36 4.47 1x4fA20 GLN 22 HB2 0.01 -0.12 0.20 -0.04 2.15 2.20 1x4fA20 GLN 22 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 1x4fA20 GLN 22 HG2 0.01 0.02 0.06 -0.04 2.40 2.44 1x4fA20 GLN 22 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 1x4fA20 GLN 22 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 1x4fA20 GLN 22 HE22 0.01 0.02 0.00 -0.04 7.69 7.67 1x4fA20 GLU 23 H 0.01 0.12 0.15 -0.55 8.60 8.33 1x4fA20 GLU 23 HA 0.01 -0.03 0.40 -0.75 4.29 3.92 1x4fA20 GLU 23 HB2 0.01 0.08 -0.42 -0.04 2.09 1.72 1x4fA20 GLU 23 HB3 0.01 0.03 -0.05 -0.04 1.99 1.93 1x4fA20 GLU 23 HG2 0.01 0.02 0.04 -0.04 2.34 2.36 1x4fA20 GLU 23 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1x4fA20 LEU 24 H 0.01 0.16 0.14 -0.55 8.37 8.13 1x4fA20 LEU 24 HA 0.01 0.23 0.87 -0.75 4.35 4.70 1x4fA20 LEU 24 HB2 0.01 -0.06 0.03 -0.04 1.64 1.59 1x4fA20 LEU 24 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 1x4fA20 LEU 24 HG 0.01 -0.05 -0.63 -0.04 1.64 0.93 1x4fA20 LEU 24 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1x4fA20 LEU 24 HD23 0.01 0.03 -0.09 -0.04 0.89 0.79 1x4fA20 GLY 25 H 0.01 0.21 0.11 -0.55 8.43 8.21 1x4fA20 GLY 25 HA2 0.02 0.26 1.02 -0.51 4.01 4.80 1x4fA20 GLY 25 HA3 0.01 0.07 0.31 -0.51 4.01 3.90 1x4fA20 ARG 26 H 0.03 0.36 0.12 -0.55 8.46 8.42 1x4fA20 ARG 26 HA 0.03 0.14 0.93 -0.75 4.34 4.69 1x4fA20 ARG 26 HB2 0.03 -0.07 -0.09 -0.04 1.90 1.73 1x4fA20 ARG 26 HB3 0.02 -0.06 -0.12 -0.04 1.80 1.61 1x4fA20 ARG 26 HG2 0.03 0.09 0.17 -0.04 1.67 1.92 1x4fA20 ARG 26 HG3 0.03 0.06 -0.24 -0.04 1.67 1.47 1x4fA20 ARG 26 HD2 0.02 -0.10 -0.13 -0.04 3.22 2.97 1x4fA20 ARG 26 HD3 0.02 -0.07 -0.18 -0.04 3.22 2.94 1x4fA20 VAL 27 H 0.05 0.20 0.01 -0.55 8.24 7.95 1x4fA20 VAL 27 HA 0.10 0.17 0.72 -0.75 4.13 4.37 1x4fA20 VAL 27 HB 0.11 -0.15 -0.01 -0.04 2.12 2.03 1x4fA20 VAL 27 HG13 0.30 -0.02 -0.38 -0.04 0.97 0.83 1x4fA20 VAL 27 HG23 0.08 0.05 -0.47 -0.04 0.95 0.56 1x4fA20 ILE 28 H 0.10 0.67 0.06 -0.55 8.25 8.52 1x4fA20 ILE 28 HA 0.05 0.07 0.62 -0.75 4.18 4.17 1x4fA20 ILE 28 HB 0.02 0.04 0.28 -0.04 1.89 2.19 1x4fA20 ILE 28 HG12 0.01 -0.15 -0.01 -0.04 1.49 1.30 1x4fA20 ILE 28 HG13 -0.05 0.01 0.01 -0.04 1.21 1.14 1x4fA20 ILE 28 HG23 -0.08 0.04 -0.19 -0.04 0.93 0.67 1x4fA20 ILE 28 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.73 1x4fA20 HIS 29 H 0.14 0.52 0.40 -0.55 8.41 8.93 1x4fA20 HIS 29 HA -0.28 0.16 0.86 -0.75 4.63 4.61 1x4fA20 HIS 29 HB2 0.18 -0.16 0.09 -0.04 3.26 3.33 1x4fA20 HIS 29 HB3 -0.01 0.20 0.17 -0.04 3.20 3.51 1x4fA20 HIS 29 HD2 0.03 0.03 -0.08 -0.04 6.97 6.90 1x4fA20 HIS 29 HE1 -0.19 -0.04 -0.09 -0.04 7.75 7.39 1x4fA20 LEU 30 H -0.22 0.53 0.39 -0.55 8.37 8.53 1x4fA20 LEU 30 HA -0.24 0.48 1.12 -0.75 4.35 4.96 1x4fA20 LEU 30 HB2 -0.11 -0.10 0.17 -0.04 1.64 1.57 1x4fA20 LEU 30 HB3 -0.10 0.03 -0.06 -0.04 1.64 1.46 1x4fA20 LEU 30 HG -0.11 -0.04 -0.47 -0.04 1.64 0.99 1x4fA20 LEU 30 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.63 1x4fA20 LEU 30 HD23 -0.14 0.02 -0.19 -0.04 0.89 0.54 1x4fA20 SER 31 H -0.33 0.63 0.29 -0.55 8.46 8.51 1x4fA20 SER 31 HA -0.18 0.18 0.99 -0.75 4.49 4.73 1x4fA20 SER 31 HB2 -0.21 0.02 0.10 -0.04 3.95 3.82 1x4fA20 SER 31 HB3 -0.12 0.01 0.10 -0.04 3.93 3.87 1x4fA20 ASN 32 H -0.04 0.23 0.22 -0.55 8.53 8.40 1x4fA20 ASN 32 HA -0.02 0.06 0.36 -0.75 4.76 4.41 1x4fA20 ASN 32 HB2 -0.06 -0.07 -0.21 -0.04 2.88 2.50 1x4fA20 ASN 32 HB3 -0.08 0.08 0.36 -0.04 2.79 3.11 1x4fA20 ASN 32 HD21 -0.06 -0.04 -0.01 -0.04 7.03 6.88 1x4fA20 ASN 32 HD22 -0.03 -0.04 -0.03 -0.04 7.74 7.59 1x4fA20 LEU 33 H 0.01 0.37 0.16 -0.55 8.37 8.36 1x4fA20 LEU 33 HA 0.03 0.06 0.51 -0.75 4.35 4.20 1x4fA20 LEU 33 HB2 0.12 0.16 0.07 -0.04 1.64 1.94 1x4fA20 LEU 33 HB3 0.23 -0.06 -0.05 -0.04 1.64 1.71 1x4fA20 LEU 33 HG 0.02 0.01 -0.30 -0.04 1.64 1.32 1x4fA20 LEU 33 HD13 0.09 -0.03 -0.23 -0.04 0.93 0.72 1x4fA20 LEU 33 HD23 0.21 -0.03 -0.13 -0.04 0.89 0.90 1x4fA20 PRO 34 HA -0.37 0.14 0.33 -0.51 4.44 4.04 1x4fA20 PRO 34 HB2 -0.26 -0.26 0.13 -0.04 2.28 1.85 1x4fA20 PRO 34 HB3 -0.35 0.17 0.08 -0.04 2.02 1.88 1x4fA20 PRO 34 HG2 -1.18 -0.09 -0.11 -0.04 2.03 0.61 1x4fA20 PRO 34 HG3 -1.19 0.12 -0.05 -0.04 2.03 0.87 1x4fA20 PRO 34 HD2 -0.06 0.05 0.08 -0.04 3.68 3.71 1x4fA20 PRO 34 HD3 -0.25 0.22 0.13 -0.04 3.65 3.71 1x4fA20 HIS 35 H -0.14 0.13 0.05 -0.55 8.41 7.90 1x4fA20 HIS 35 HA 0.22 0.04 0.41 -0.75 4.63 4.54 1x4fA20 HIS 35 HB2 0.04 -0.03 0.22 -0.04 3.26 3.45 1x4fA20 HIS 35 HB3 0.08 0.22 0.07 -0.04 3.20 3.53 1x4fA20 HIS 35 HD2 0.04 -0.02 -0.12 -0.04 6.97 6.82 1x4fA20 HIS 35 HE1 0.02 0.02 -0.05 -0.04 7.75 7.70 1x4fA20 SER 36 H 0.34 0.13 0.05 -0.55 8.46 8.43 1x4fA20 SER 36 HA 0.13 0.27 0.80 -0.75 4.49 4.94 1x4fA20 SER 36 HB2 0.06 -0.04 0.11 -0.04 3.95 4.03 1x4fA20 SER 36 HB3 0.07 0.04 0.17 -0.04 3.93 4.17 1x4fA20 GLY 37 H 0.07 0.10 -0.51 -0.55 8.43 7.55 1x4fA20 GLY 37 HA2 -0.05 0.05 0.24 -0.51 4.01 3.74 1x4fA20 GLY 37 HA3 0.02 0.11 0.41 -0.51 4.01 4.05 1x4fA20 TYR 38 H -0.11 -0.05 -0.16 -0.55 8.29 7.42 1x4fA20 TYR 38 HA 0.04 0.20 0.59 -0.75 4.56 4.63 1x4fA20 TYR 38 HB2 0.10 -0.02 -0.00 -0.04 3.06 3.10 1x4fA20 TYR 38 HB3 0.01 0.04 -0.08 -0.04 2.98 2.91 1x4fA20 TYR 38 HD2 0.10 -0.09 -0.30 -0.04 7.15 6.81 1x4fA20 TYR 38 HE2 0.11 0.01 -0.58 -0.04 6.85 6.35 1x4fA20 SER 39 H 0.20 0.13 0.13 -0.55 8.46 8.36 1x4fA20 SER 39 HA 0.03 0.23 0.73 -0.75 4.49 4.72 1x4fA20 SER 39 HB2 0.07 0.05 0.14 -0.04 3.95 4.18 1x4fA20 SER 39 HB3 0.05 -0.16 0.00 -0.04 3.93 3.78 1x4fA20 ASP 40 H 0.05 0.26 0.11 -0.55 8.40 8.26 1x4fA20 ASP 40 HA 0.10 0.11 0.22 -0.75 4.63 4.31 1x4fA20 ASP 40 HB2 -0.34 0.03 -0.08 -0.04 2.71 2.29 1x4fA20 ASP 40 HB3 0.16 0.08 0.07 -0.04 2.70 2.97 1x4fA20 SER 41 H -0.02 0.06 -0.53 -0.55 8.46 7.42 1x4fA20 SER 41 HA -0.13 0.07 0.30 -0.75 4.49 3.97 1x4fA20 SER 41 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 1x4fA20 SER 41 HB3 0.00 0.07 -0.07 -0.04 3.93 3.89 1x4fA20 ALA 42 H 0.10 0.36 -0.11 -0.55 8.40 8.21 1x4fA20 ALA 42 HA 0.06 0.03 0.35 -0.75 4.34 4.03 1x4fA20 ALA 42 HB3 0.36 -0.01 0.02 -0.04 1.41 1.74 1x4fA20 VAL 43 H -0.00 0.39 -0.56 -0.55 8.24 7.52 1x4fA20 VAL 43 HA -0.94 0.10 0.48 -0.75 4.13 3.02 1x4fA20 VAL 43 HB -0.01 0.15 0.04 -0.04 2.12 2.26 1x4fA20 VAL 43 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.68 1x4fA20 VAL 43 HG23 0.25 -0.02 -0.16 -0.04 0.95 0.99 1x4fA20 LEU 44 H -0.16 0.49 -0.10 -0.55 8.37 8.05 1x4fA20 LEU 44 HA -0.13 0.13 0.64 -0.75 4.35 4.23 1x4fA20 LEU 44 HB2 -0.14 0.05 0.04 -0.04 1.64 1.54 1x4fA20 LEU 44 HB3 -0.12 -0.04 0.04 -0.04 1.64 1.49 1x4fA20 LEU 44 HG -0.32 0.24 -0.21 -0.04 1.64 1.32 1x4fA20 LEU 44 HD13 -0.53 -0.03 -0.17 -0.04 0.93 0.15 1x4fA20 LEU 44 HD23 -0.27 -0.00 -0.21 -0.04 0.89 0.37 1x4fA20 LYS 45 H -0.14 0.46 -0.18 -0.55 8.42 8.01 1x4fA20 LYS 45 HA -0.03 0.01 0.40 -0.75 4.32 3.94 1x4fA20 LYS 45 HB2 -0.07 0.18 0.12 -0.04 1.87 2.05 1x4fA20 LYS 45 HB3 -0.02 0.03 -0.03 -0.04 1.79 1.73 1x4fA20 LYS 45 HG2 0.01 0.00 0.01 -0.04 1.46 1.43 1x4fA20 LYS 45 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 1x4fA20 LYS 45 HD2 -0.02 -0.04 -0.15 -0.04 1.69 1.44 1x4fA20 LYS 45 HD3 -0.02 0.07 -0.46 -0.04 1.68 1.23 1x4fA20 LYS 45 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1x4fA20 LYS 45 HE3 0.01 -0.05 -0.12 -0.04 2.99 2.79 1x4fA20 LEU 46 H -0.16 0.20 -0.71 -0.55 8.37 7.16 1x4fA20 LEU 46 HA 0.06 0.15 0.53 -0.75 4.35 4.35 1x4fA20 LEU 46 HB2 -0.14 0.02 -0.00 -0.04 1.64 1.47 1x4fA20 LEU 46 HB3 -0.10 0.01 -0.02 -0.04 1.64 1.49 1x4fA20 LEU 46 HG -0.23 0.15 -0.12 -0.04 1.64 1.40 1x4fA20 LEU 46 HD13 -0.27 -0.02 -0.09 -0.04 0.93 0.50 1x4fA20 LEU 46 HD23 -0.58 -0.09 -0.07 -0.04 0.89 0.11 1x4fA20 ALA 47 H -0.00 0.40 -0.48 -0.55 8.40 7.77 1x4fA20 ALA 47 HA 0.11 0.18 0.80 -0.75 4.34 4.67 1x4fA20 ALA 47 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.29 1x4fA20 GLU 48 H 0.04 0.21 0.03 -0.55 8.60 8.33 1x4fA20 GLU 48 HA 0.02 0.05 0.43 -0.75 4.29 4.04 1x4fA20 GLU 48 HB2 -0.00 0.07 0.20 -0.04 2.09 2.31 1x4fA20 GLU 48 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.96 1x4fA20 GLU 48 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1x4fA20 GLU 48 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20 1x4fA20 PRO 49 HA -0.08 0.06 0.31 -0.51 4.44 4.23 1x4fA20 PRO 49 HB2 -0.29 0.04 0.01 -0.04 2.28 2.00 1x4fA20 PRO 49 HB3 -0.11 -0.01 0.06 -0.04 2.02 1.92 1x4fA20 PRO 49 HG2 -0.22 0.08 -0.20 -0.04 2.03 1.64 1x4fA20 PRO 49 HG3 -0.09 0.06 0.01 -0.04 2.03 1.97 1x4fA20 PRO 49 HD2 0.08 -0.01 -0.18 -0.04 3.68 3.53 1x4fA20 PRO 49 HD3 -0.01 0.10 0.12 -0.04 3.65 3.82 1x4fA20 TYR 50 H 0.12 0.14 -1.33 -0.55 8.29 6.68 1x4fA20 TYR 50 HA -0.01 0.16 0.77 -0.75 4.56 4.72 1x4fA20 TYR 50 HB2 -0.02 0.09 0.04 -0.04 3.06 3.13 1x4fA20 TYR 50 HB3 -0.00 -0.12 -0.09 -0.04 2.98 2.73 1x4fA20 TYR 50 HD2 -0.02 -0.14 -0.33 -0.04 7.15 6.62 1x4fA20 TYR 50 HE2 -0.04 0.00 -0.10 -0.04 6.85 6.67 1x4fA20 GLY 51 H 0.11 0.70 0.16 -0.55 8.43 8.85 1x4fA20 GLY 51 HA2 0.04 0.05 0.38 -0.51 4.01 3.98 1x4fA20 GLY 51 HA3 0.06 -0.14 0.41 -0.51 4.01 3.83 1x4fA20 LYS 52 H 0.03 0.09 0.18 -0.55 8.42 8.17 1x4fA20 LYS 52 HA 0.03 0.11 0.51 -0.75 4.32 4.21 1x4fA20 LYS 52 HB2 0.02 -0.07 0.22 -0.04 1.87 2.00 1x4fA20 LYS 52 HB3 0.03 0.07 -0.04 -0.04 1.79 1.80 1x4fA20 LYS 52 HG2 0.02 0.05 0.03 -0.04 1.46 1.51 1x4fA20 LYS 52 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 1x4fA20 LYS 52 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 1x4fA20 LYS 52 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 1x4fA20 LYS 52 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1x4fA20 LYS 52 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1x4fA20 ILE 53 H 0.03 0.18 0.18 -0.55 8.25 8.10 1x4fA20 ILE 53 HA 0.05 0.10 0.42 -0.75 4.18 4.00 1x4fA20 ILE 53 HB 0.03 -0.03 0.14 -0.04 1.89 1.99 1x4fA20 ILE 53 HG12 0.00 -0.04 -0.08 -0.04 1.49 1.34 1x4fA20 ILE 53 HG13 0.03 0.09 -0.11 -0.04 1.21 1.17 1x4fA20 ILE 53 HG23 0.10 -0.02 -0.23 -0.04 0.93 0.73 1x4fA20 ILE 53 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 1x4fA20 LYS 54 H 0.05 0.38 0.27 -0.55 8.42 8.56 1x4fA20 LYS 54 HA 0.04 0.02 0.40 -0.75 4.32 4.03 1x4fA20 LYS 54 HB2 0.04 0.13 0.05 -0.04 1.87 2.05 1x4fA20 LYS 54 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.72 1x4fA20 LYS 54 HG2 0.02 -0.00 0.06 -0.04 1.46 1.49 1x4fA20 LYS 54 HG3 0.03 -0.02 0.08 -0.04 1.46 1.50 1x4fA20 LYS 54 HD2 0.03 0.11 0.04 -0.04 1.69 1.83 1x4fA20 LYS 54 HD3 0.02 -0.01 0.08 -0.04 1.68 1.74 1x4fA20 LYS 54 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1x4fA20 LYS 54 HE3 0.03 -0.05 -0.22 -0.04 2.99 2.71 1x4fA20 ASN 55 H 0.08 0.36 -0.04 -0.55 8.53 8.38 1x4fA20 ASN 55 HA 0.08 0.11 0.51 -0.75 4.76 4.71 1x4fA20 ASN 55 HB2 0.03 -0.01 -0.31 -0.04 2.88 2.54 1x4fA20 ASN 55 HB3 0.03 -0.11 -0.02 -0.04 2.79 2.65 1x4fA20 ASN 55 HD21 -0.06 -0.09 0.06 -0.04 7.03 6.90 1x4fA20 ASN 55 HD22 -0.08 -0.03 0.13 -0.04 7.74 7.72 1x4fA20 TYR 56 H -0.06 0.29 0.22 -0.55 8.29 8.19 1x4fA20 TYR 56 HA 0.06 0.23 0.90 -0.75 4.56 4.99 1x4fA20 TYR 56 HB2 0.03 0.00 -0.02 -0.04 3.06 3.03 1x4fA20 TYR 56 HB3 0.03 0.03 -0.31 -0.04 2.98 2.69 1x4fA20 TYR 56 HD2 0.03 0.02 -0.27 -0.04 7.15 6.89 1x4fA20 TYR 56 HE2 0.03 0.01 -0.08 -0.04 6.85 6.76 1x4fA20 ILE 57 H 0.23 0.39 0.13 -0.55 8.25 8.45 1x4fA20 ILE 57 HA -0.11 0.17 0.90 -0.75 4.18 4.39 1x4fA20 ILE 57 HB 0.26 -0.06 0.16 -0.04 1.89 2.22 1x4fA20 ILE 57 HG12 -0.04 0.05 -0.47 -0.04 1.49 0.98 1x4fA20 ILE 57 HG13 -0.03 -0.03 -0.12 -0.04 1.21 0.99 1x4fA20 ILE 57 HG23 0.15 -0.01 -0.19 -0.04 0.93 0.84 1x4fA20 ILE 57 HD13 -0.09 0.01 -0.01 -0.04 0.88 0.76 1x4fA20 LEU 58 H 0.05 0.22 0.06 -0.55 8.37 8.16 1x4fA20 LEU 58 HA 0.15 0.24 1.01 -0.75 4.35 5.00 1x4fA20 LEU 58 HB2 0.28 -0.06 0.05 -0.04 1.64 1.87 1x4fA20 LEU 58 HB3 0.12 0.02 0.09 -0.04 1.64 1.83 1x4fA20 LEU 58 HG 0.16 -0.10 -0.07 -0.04 1.64 1.59 1x4fA20 LEU 58 HD13 0.16 0.03 -0.18 -0.04 0.93 0.90 1x4fA20 LEU 58 HD23 0.20 -0.01 -0.21 -0.04 0.89 0.83 1x4fA20 MET 59 H 0.10 0.60 0.26 -0.55 8.47 8.88 1x4fA20 MET 59 HA 0.06 0.12 0.90 -0.75 4.52 4.84 1x4fA20 MET 59 HB2 0.12 0.10 0.03 -0.04 2.15 2.35 1x4fA20 MET 59 HB3 0.09 -0.13 0.01 -0.04 2.03 1.96 1x4fA20 MET 59 HG2 0.07 0.05 -0.09 -0.04 2.63 2.62 1x4fA20 MET 59 HG3 0.15 -0.05 -0.23 -0.04 2.56 2.39 1x4fA20 MET 59 HE3 0.14 0.00 -0.12 -0.04 2.10 2.08 1x4fA20 ARG 60 H 0.04 0.18 0.20 -0.55 8.46 8.33 1x4fA20 ARG 60 HA 0.06 0.21 0.70 -0.75 4.34 4.56 1x4fA20 ARG 60 HB2 0.02 -0.01 0.11 -0.04 1.90 1.99 1x4fA20 ARG 60 HB3 0.03 0.08 0.04 -0.04 1.80 1.91 1x4fA20 ARG 60 HG2 0.01 0.04 0.01 -0.04 1.67 1.69 1x4fA20 ARG 60 HG3 0.02 -0.02 -0.15 -0.04 1.67 1.47 1x4fA20 ARG 60 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1x4fA20 ARG 60 HD3 -0.00 0.04 0.01 -0.04 3.22 3.22 1x4fA20 MET 61 H 0.05 -0.01 -0.00 -0.55 8.47 7.96 1x4fA20 MET 61 HA 0.04 0.12 0.36 -0.75 4.52 4.28 1x4fA20 MET 61 HB2 0.05 -0.07 0.12 -0.04 2.15 2.21 1x4fA20 MET 61 HB3 0.06 0.01 0.03 -0.04 2.03 2.08 1x4fA20 MET 61 HG2 0.03 0.05 0.06 -0.04 2.63 2.73 1x4fA20 MET 61 HG3 0.03 0.01 0.03 -0.04 2.56 2.59 1x4fA20 MET 61 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06 1x4fA20 LYS 62 H 0.07 0.01 -0.21 -0.55 8.42 7.73 1x4fA20 LYS 62 HA 0.06 0.30 0.87 -0.75 4.32 4.79 1x4fA20 LYS 62 HB2 0.08 -0.08 0.02 -0.04 1.87 1.84 1x4fA20 LYS 62 HB3 0.07 0.02 0.16 -0.04 1.79 1.99 1x4fA20 LYS 62 HG2 0.05 0.08 -0.18 -0.04 1.46 1.36 1x4fA20 LYS 62 HG3 0.06 -0.03 -0.04 -0.04 1.46 1.41 1x4fA20 LYS 62 HD2 0.05 -0.03 0.03 -0.04 1.69 1.71 1x4fA20 LYS 62 HD3 0.04 0.07 0.05 -0.04 1.68 1.81 1x4fA20 LYS 62 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1x4fA20 LYS 62 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1x4fA20 SER 63 H 0.07 0.25 -0.56 -0.55 8.46 7.68 1x4fA20 SER 63 HA 0.11 0.10 0.37 -0.75 4.49 4.31 1x4fA20 SER 63 HB2 0.10 -0.04 -0.29 -0.04 3.95 3.68 1x4fA20 SER 63 HB3 0.07 -0.22 0.36 -0.04 3.93 4.09 1x4fA20 GLN 64 H 0.07 0.02 -0.14 -0.55 8.47 7.87 1x4fA20 GLN 64 HA -0.03 0.52 1.12 -0.75 4.36 5.21 1x4fA20 GLN 64 HB2 0.10 -0.16 -0.05 -0.04 2.15 2.00 1x4fA20 GLN 64 HB3 0.03 -0.05 0.03 -0.04 2.02 1.99 1x4fA20 GLN 64 HG2 0.02 0.03 0.03 -0.04 2.40 2.44 1x4fA20 GLN 64 HG3 0.07 0.19 -0.26 -0.04 2.39 2.35 1x4fA20 GLN 64 HE21 0.20 0.01 -0.05 -0.04 6.97 7.08 1x4fA20 GLN 64 HE22 0.18 -0.09 -0.08 -0.04 7.69 7.66 1x4fA20 ALA 65 H -0.19 0.34 0.32 -0.55 8.40 8.32 1x4fA20 ALA 65 HA 0.04 0.03 0.69 -0.75 4.34 4.34 1x4fA20 ALA 65 HB3 0.06 -0.00 0.04 -0.04 1.41 1.47 1x4fA20 PHE 66 H 0.23 0.40 0.29 -0.55 8.34 8.70 1x4fA20 PHE 66 HA 0.12 0.44 1.00 -0.75 4.62 5.42 1x4fA20 PHE 66 HB2 0.05 -0.05 0.05 -0.04 3.15 3.16 1x4fA20 PHE 66 HB3 0.09 -0.02 -0.18 -0.04 3.06 2.91 1x4fA20 PHE 66 HD2 0.06 -0.02 -0.18 -0.04 7.28 7.09 1x4fA20 PHE 66 HE2 -0.25 0.00 -0.12 -0.04 7.38 6.98 1x4fA20 PHE 66 HZ -0.23 0.03 -0.10 -0.04 7.32 6.98 1x4fA20 ILE 67 H 0.12 0.87 0.23 -0.55 8.25 8.93 1x4fA20 ILE 67 HA 0.17 0.12 1.06 -0.75 4.18 4.77 1x4fA20 ILE 67 HB 0.02 0.00 0.15 -0.04 1.89 2.02 1x4fA20 ILE 67 HG12 0.08 -0.06 -0.16 -0.04 1.49 1.31 1x4fA20 ILE 67 HG13 0.05 -0.03 -0.23 -0.04 1.21 0.96 1x4fA20 ILE 67 HG23 0.04 0.03 -0.13 -0.04 0.93 0.82 1x4fA20 ILE 67 HD13 -0.08 -0.02 -0.13 -0.04 0.88 0.61 1x4fA20 GLU 68 H 0.12 0.57 0.21 -0.55 8.60 8.95 1x4fA20 GLU 68 HA 0.07 0.09 0.80 -0.75 4.29 4.49 1x4fA20 GLU 68 HB2 0.07 -0.10 0.04 -0.04 2.09 2.05 1x4fA20 GLU 68 HB3 0.06 -0.04 0.19 -0.04 1.99 2.16 1x4fA20 GLU 68 HG2 0.04 0.04 -0.10 -0.04 2.34 2.28 1x4fA20 GLU 68 HG3 0.04 0.31 0.14 -0.04 2.34 2.79 1x4fA20 MET 69 H 0.04 0.11 0.11 -0.55 8.47 8.19 1x4fA20 MET 69 HA 0.04 0.13 0.29 -0.75 4.52 4.23 1x4fA20 MET 69 HB2 0.03 -0.00 -0.03 -0.04 2.15 2.11 1x4fA20 MET 69 HB3 0.04 -0.09 0.04 -0.04 2.03 1.98 1x4fA20 MET 69 HG2 0.02 0.07 -0.10 -0.04 2.63 2.58 1x4fA20 MET 69 HG3 0.01 -0.07 0.02 -0.04 2.56 2.47 1x4fA20 MET 69 HE3 0.08 -0.03 -0.12 -0.04 2.10 1.99 1x4fA20 GLU 70 H 0.04 0.07 0.09 -0.55 8.60 8.25 1x4fA20 GLU 70 HA 0.03 0.12 0.56 -0.75 4.29 4.25 1x4fA20 GLU 70 HB2 0.03 0.19 0.31 -0.04 2.09 2.58 1x4fA20 GLU 70 HB3 0.03 -0.14 0.20 -0.04 1.99 2.04 1x4fA20 GLU 70 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 1x4fA20 GLU 70 HG3 0.02 0.04 0.11 -0.04 2.34 2.47 1x4fA20 THR 71 H 0.03 0.05 -0.05 -0.55 8.28 7.77 1x4fA20 THR 71 HA 0.02 0.27 0.76 -0.75 4.39 4.68 1x4fA20 THR 71 HB 0.02 0.03 0.11 -0.04 4.32 4.44 1x4fA20 THR 71 HG23 0.02 0.01 -0.24 -0.04 1.22 0.98 1x4fA20 ARG 72 H 0.02 0.27 0.08 -0.55 8.46 8.28 1x4fA20 ARG 72 HA 0.02 0.04 0.29 -0.75 4.34 3.94 1x4fA20 ARG 72 HB2 0.02 0.06 0.02 -0.04 1.90 1.96 1x4fA20 ARG 72 HB3 0.02 0.01 0.03 -0.04 1.80 1.81 1x4fA20 ARG 72 HG2 0.01 0.04 -0.12 -0.04 1.67 1.57 1x4fA20 ARG 72 HG3 0.02 -0.07 0.02 -0.04 1.67 1.59 1x4fA20 ARG 72 HD2 0.01 0.10 -0.16 -0.04 3.22 3.13 1x4fA20 ARG 72 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.06 1x4fA20 GLU 73 H 0.02 0.05 -0.35 -0.55 8.60 7.78 1x4fA20 GLU 73 HA 0.03 0.09 0.31 -0.75 4.29 3.97 1x4fA20 GLU 73 HB2 0.03 -0.09 0.06 -0.04 2.09 2.05 1x4fA20 GLU 73 HB3 0.03 0.11 -0.02 -0.04 1.99 2.07 1x4fA20 GLU 73 HG2 0.02 0.07 0.01 -0.04 2.34 2.41 1x4fA20 GLU 73 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 1x4fA20 ASP 74 H 0.05 0.06 -0.14 -0.55 8.40 7.83 1x4fA20 ASP 74 HA 0.11 0.14 0.39 -0.75 4.63 4.52 1x4fA20 ASP 74 HB2 0.06 -0.17 0.10 -0.04 2.71 2.66 1x4fA20 ASP 74 HB3 0.12 0.06 -0.36 -0.04 2.70 2.48 1x4fA20 ALA 75 H 0.04 0.27 -0.11 -0.55 8.40 8.05 1x4fA20 ALA 75 HA -0.03 0.03 0.31 -0.75 4.34 3.90 1x4fA20 ALA 75 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 1x4fA20 MET 76 H 0.02 0.68 -0.14 -0.55 8.47 8.48 1x4fA20 MET 76 HA 0.00 -0.05 0.41 -0.75 4.52 4.13 1x4fA20 MET 76 HB2 0.03 0.15 0.13 -0.04 2.15 2.41 1x4fA20 MET 76 HB3 0.02 -0.04 0.03 -0.04 2.03 2.00 1x4fA20 MET 76 HG2 0.01 -0.10 0.07 -0.04 2.63 2.57 1x4fA20 MET 76 HG3 0.02 -0.05 -0.08 -0.04 2.56 2.41 1x4fA20 MET 76 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 1x4fA20 ALA 77 H 0.06 0.60 -0.11 -0.55 8.40 8.40 1x4fA20 ALA 77 HA 0.09 -0.04 0.45 -0.75 4.34 4.08 1x4fA20 ALA 77 HB3 0.18 0.01 0.13 -0.04 1.41 1.69 1x4fA20 MET 78 H -0.01 0.57 -0.17 -0.55 8.47 8.31 1x4fA20 MET 78 HA -0.50 0.06 0.46 -0.75 4.52 3.78 1x4fA20 MET 78 HB2 -0.62 -0.04 0.06 -0.04 2.15 1.52 1x4fA20 MET 78 HB3 -0.27 -0.00 0.17 -0.04 2.03 1.89 1x4fA20 MET 78 HG2 -0.41 -0.03 -0.20 -0.04 2.63 1.95 1x4fA20 MET 78 HG3 -1.39 0.08 0.04 -0.04 2.56 1.25 1x4fA20 MET 78 HE3 -0.21 -0.03 -0.20 -0.04 2.10 1.62 1x4fA20 VAL 79 H -0.09 0.46 0.07 -0.55 8.24 8.13 1x4fA20 VAL 79 HA -0.07 0.20 0.37 -0.75 4.13 3.88 1x4fA20 VAL 79 HB -0.03 -0.00 0.17 -0.04 2.12 2.22 1x4fA20 VAL 79 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 1x4fA20 VAL 79 HG23 -0.01 0.03 0.09 -0.04 0.95 1.02 1x4fA20 ASP 80 H 0.01 0.45 -0.41 -0.55 8.40 7.90 1x4fA20 ASP 80 HA -0.00 -0.00 0.51 -0.75 4.63 4.38 1x4fA20 ASP 80 HB2 0.02 0.32 0.21 -0.04 2.71 3.22 1x4fA20 ASP 80 HB3 0.02 0.03 0.08 -0.04 2.70 2.79 1x4fA20 HIS 81 H 0.15 0.60 0.02 -0.55 8.41 8.62 1x4fA20 HIS 81 HA 0.04 -0.09 0.39 -0.75 4.63 4.22 1x4fA20 HIS 81 HB2 0.18 0.23 0.29 -0.04 3.26 3.92 1x4fA20 HIS 81 HB3 0.12 0.01 -0.01 -0.04 3.20 3.28 1x4fA20 HIS 81 HD2 0.07 -0.01 0.05 -0.04 6.97 7.03 1x4fA20 HIS 81 HE1 0.00 -0.03 0.01 -0.04 7.75 7.68 1x4fA20 CYS 82 H 0.04 0.23 -0.91 -0.55 8.50 7.32 1x4fA20 CYS 82 HA 0.01 0.20 0.66 -0.75 4.58 4.69 1x4fA20 CYS 82 HB2 -0.05 -0.07 0.15 -0.04 2.97 2.96 1x4fA20 CYS 82 HB3 -0.04 0.25 0.23 -0.04 2.97 3.36 1x4fA20 LEU 83 H -0.01 0.44 0.09 -0.55 8.37 8.35 1x4fA20 LEU 83 HA -0.03 0.01 0.46 -0.75 4.35 4.03 1x4fA20 LEU 83 HB2 -0.02 0.02 0.25 -0.04 1.64 1.84 1x4fA20 LEU 83 HB3 -0.02 -0.08 0.06 -0.04 1.64 1.56 1x4fA20 LEU 83 HG -0.02 0.23 0.23 -0.04 1.64 2.04 1x4fA20 LEU 83 HD13 -0.01 -0.04 0.05 -0.04 0.93 0.89 1x4fA20 LEU 83 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.85 1x4fA20 LYS 84 H -0.02 0.30 -0.02 -0.55 8.42 8.12 1x4fA20 LYS 84 HA -0.02 0.02 0.46 -0.75 4.32 4.02 1x4fA20 LYS 84 HB2 -0.08 0.03 0.09 -0.04 1.87 1.88 1x4fA20 LYS 84 HB3 -0.04 -0.04 -0.02 -0.04 1.79 1.66 1x4fA20 LYS 84 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.33 1x4fA20 LYS 84 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.39 1x4fA20 LYS 84 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 1x4fA20 LYS 84 HD3 -0.05 0.17 0.03 -0.04 1.68 1.78 1x4fA20 LYS 84 HE2 -0.11 0.01 -0.11 -0.04 2.99 2.74 1x4fA20 LYS 84 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.81 1x4fA20 LYS 85 H 0.02 0.37 -0.17 -0.55 8.42 8.09 1x4fA20 LYS 85 HA 0.05 0.09 0.92 -0.75 4.32 4.62 1x4fA20 LYS 85 HB2 0.08 -0.10 -0.05 -0.04 1.87 1.77 1x4fA20 LYS 85 HB3 0.17 0.16 0.07 -0.04 1.79 2.15 1x4fA20 LYS 85 HG2 0.11 -0.03 0.05 -0.04 1.46 1.55 1x4fA20 LYS 85 HG3 0.10 -0.08 0.03 -0.04 1.46 1.47 1x4fA20 LYS 85 HD2 0.18 -0.06 -0.05 -0.04 1.69 1.71 1x4fA20 LYS 85 HD3 0.13 0.07 -0.27 -0.04 1.68 1.57 1x4fA20 LYS 85 HE2 0.11 -0.06 0.01 -0.04 2.99 3.01 1x4fA20 LYS 85 HE3 0.11 -0.07 -0.01 -0.04 2.99 2.97 1x4fA20 ALA 86 H 0.06 0.04 0.12 -0.55 8.40 8.08 1x4fA20 ALA 86 HA -0.10 0.20 0.62 -0.75 4.34 4.30 1x4fA20 ALA 86 HB3 -0.06 -0.02 0.05 -0.04 1.41 1.34 1x4fA20 LEU 87 H -0.18 0.22 0.24 -0.55 8.37 8.10 1x4fA20 LEU 87 HA 0.01 0.05 0.64 -0.75 4.35 4.29 1x4fA20 LEU 87 HB2 -0.07 0.07 0.13 -0.04 1.64 1.73 1x4fA20 LEU 87 HB3 -0.12 0.07 0.09 -0.04 1.64 1.64 1x4fA20 LEU 87 HG 0.02 -0.03 -0.02 -0.04 1.64 1.57 1x4fA20 LEU 87 HD13 -0.06 0.00 -0.07 -0.04 0.93 0.77 1x4fA20 LEU 87 HD23 -0.04 -0.03 -0.22 -0.04 0.89 0.57 1x4fA20 TRP 88 H 0.20 0.18 0.16 -0.55 7.97 7.97 1x4fA20 TRP 88 HA 0.02 0.47 1.06 -0.75 4.62 5.41 1x4fA20 TRP 88 HB2 0.01 0.01 0.13 -0.04 3.23 3.34 1x4fA20 TRP 88 HB3 -0.00 -0.17 -0.04 -0.04 3.23 2.98 1x4fA20 TRP 88 HD1 0.01 0.10 -0.10 -0.04 7.22 7.20 1x4fA20 TRP 88 HE1 0.00 -0.01 -0.09 -0.04 10.20 10.06 1x4fA20 TRP 88 HE3 -0.04 -0.11 -0.39 -0.04 7.59 7.01 1x4fA20 TRP 88 HZ2 -0.01 0.00 -0.07 -0.04 7.44 7.32 1x4fA20 TRP 88 HZ3 -0.04 -0.01 -0.29 -0.04 7.13 6.76 1x4fA20 TRP 88 HH2 -0.02 0.00 -0.08 -0.04 7.19 7.05 1x4fA20 PHE 89 H 0.22 0.62 0.25 -0.55 8.34 8.87 1x4fA20 PHE 89 HA 0.02 0.16 0.99 -0.75 4.62 5.04 1x4fA20 PHE 89 HB2 -0.05 0.06 -0.08 -0.04 3.15 3.04 1x4fA20 PHE 89 HB3 -0.08 0.03 0.10 -0.04 3.06 3.07 1x4fA20 PHE 89 HD2 -0.11 -0.01 -0.03 -0.04 7.28 7.09 1x4fA20 PHE 89 HE2 -0.25 -0.05 -0.15 -0.04 7.38 6.89 1x4fA20 PHE 89 HZ -0.51 -0.11 -0.34 -0.04 7.32 6.31 1x4fA20 GLN 90 H 0.07 0.23 0.11 -0.55 8.47 8.33 1x4fA20 GLN 90 HA -0.16 0.04 0.30 -0.75 4.36 3.78 1x4fA20 GLN 90 HB2 -1.20 0.19 -0.31 -0.04 2.15 0.78 1x4fA20 GLN 90 HB3 -0.45 -0.01 0.22 -0.04 2.02 1.74 1x4fA20 GLN 90 HG2 -0.28 0.01 0.02 -0.04 2.40 2.11 1x4fA20 GLN 90 HG3 -1.18 -0.01 -0.13 -0.04 2.39 1.02 1x4fA20 GLN 90 HE21 -0.02 0.01 0.00 -0.04 6.97 6.91 1x4fA20 GLN 90 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.66 1x4fA20 GLY 91 H 0.04 0.04 -0.36 -0.55 8.43 7.60 1x4fA20 GLY 91 HA2 -0.05 0.01 0.19 -0.51 4.01 3.66 1x4fA20 GLY 91 HA3 -0.06 0.10 0.45 -0.51 4.01 3.99 1x4fA20 ARG 92 H 0.33 -0.00 -0.23 -0.55 8.46 8.01 1x4fA20 ARG 92 HA 0.37 0.16 0.76 -0.75 4.34 4.88 1x4fA20 ARG 92 HB2 -0.07 0.12 0.05 -0.04 1.90 1.96 1x4fA20 ARG 92 HB3 -0.02 0.06 0.03 -0.04 1.80 1.82 1x4fA20 ARG 92 HG2 -0.02 0.22 -0.68 -0.04 1.67 1.15 1x4fA20 ARG 92 HG3 -0.21 -0.03 -0.16 -0.04 1.67 1.23 1x4fA20 ARG 92 HD2 -0.11 0.08 -0.13 -0.04 3.22 3.02 1x4fA20 ARG 92 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.15 1x4fA20 CYS 93 H -0.05 0.17 0.08 -0.55 8.50 8.15 1x4fA20 CYS 93 HA -1.13 0.27 0.69 -0.75 4.58 3.65 1x4fA20 CYS 93 HB2 -0.67 -0.06 0.09 -0.04 2.97 2.29 1x4fA20 CYS 93 HB3 -0.30 -0.01 0.18 -0.04 2.97 2.80 1x4fA20 VAL 94 H -0.14 0.13 -0.62 -0.55 8.24 7.06 1x4fA20 VAL 94 HA -0.10 0.19 0.35 -0.75 4.13 3.83 1x4fA20 VAL 94 HB 0.06 -0.01 -0.01 -0.04 2.12 2.11 1x4fA20 VAL 94 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 1x4fA20 VAL 94 HG23 -0.04 0.00 -0.35 -0.04 0.95 0.53 1x4fA20 LYS 95 H -0.13 0.65 0.33 -0.55 8.42 8.71 1x4fA20 LYS 95 HA -0.14 0.14 0.77 -0.75 4.32 4.34 1x4fA20 LYS 95 HB2 -0.13 0.06 0.16 -0.04 1.87 1.92 1x4fA20 LYS 95 HB3 -0.16 -0.16 0.13 -0.04 1.79 1.57 1x4fA20 LYS 95 HG2 -0.09 -0.07 -0.02 -0.04 1.46 1.24 1x4fA20 LYS 95 HG3 -0.10 0.03 0.01 -0.04 1.46 1.36 1x4fA20 LYS 95 HD2 -0.11 0.03 0.01 -0.04 1.69 1.58 1x4fA20 LYS 95 HD3 -0.12 0.12 0.01 -0.04 1.68 1.65 1x4fA20 LYS 95 HE2 -0.07 -0.06 -0.01 -0.04 2.99 2.82 1x4fA20 LYS 95 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.87 1x4fA20 VAL 96 H -0.12 0.25 0.17 -0.55 8.24 8.00 1x4fA20 VAL 96 HA -0.13 0.35 1.06 -0.75 4.13 4.65 1x4fA20 VAL 96 HB -0.13 -0.00 -0.09 -0.04 2.12 1.86 1x4fA20 VAL 96 HG13 -0.11 0.02 0.12 -0.04 0.97 0.96 1x4fA20 VAL 96 HG23 -0.14 -0.03 -0.23 -0.04 0.95 0.51 1x4fA20 ASP 97 H -0.09 0.69 0.29 -0.55 8.40 8.75 1x4fA20 ASP 97 HA -0.03 0.14 0.89 -0.75 4.63 4.87 1x4fA20 ASP 97 HB2 -0.04 -0.02 -0.08 -0.04 2.71 2.53 1x4fA20 ASP 97 HB3 0.01 0.06 -0.06 -0.04 2.70 2.67 1x4fA20 LEU 98 H 0.01 0.17 0.16 -0.55 8.37 8.16 1x4fA20 LEU 98 HA 0.06 0.14 0.73 -0.75 4.35 4.53 1x4fA20 LEU 98 HB2 0.01 0.02 0.16 -0.04 1.64 1.78 1x4fA20 LEU 98 HB3 0.02 0.03 -0.04 -0.04 1.64 1.61 1x4fA20 LEU 98 HG 0.04 0.04 -0.09 -0.04 1.64 1.58 1x4fA20 LEU 98 HD13 0.00 -0.01 -0.20 -0.04 0.93 0.68 1x4fA20 LEU 98 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 1x4fA20 SER 99 H 0.13 0.50 0.36 -0.55 8.46 8.90 1x4fA20 SER 99 HA 0.06 0.14 0.48 -0.75 4.49 4.41 1x4fA20 SER 99 HB2 -0.10 -0.05 0.01 -0.04 3.95 3.77 1x4fA20 SER 99 HB3 0.27 0.05 0.07 -0.04 3.93 4.27 1x4fA20 GLU 100 H 0.01 0.10 -0.06 -0.55 8.60 8.11 1x4fA20 GLU 100 HA -0.01 0.08 0.24 -0.75 4.29 3.85 1x4fA20 GLU 100 HB2 -0.02 0.09 -0.56 -0.04 2.09 1.56 1x4fA20 GLU 100 HB3 -0.05 0.04 0.19 -0.04 1.99 2.14 1x4fA20 GLU 100 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1x4fA20 GLU 100 HG3 -0.02 0.01 -0.05 -0.04 2.34 2.25 1x4fA20 LYS 101 H -0.16 0.51 -0.66 -0.55 8.42 7.55 1x4fA20 LYS 101 HA -0.14 0.06 0.27 -0.75 4.32 3.75 1x4fA20 LYS 101 HB2 -0.29 0.09 0.05 -0.04 1.87 1.68 1x4fA20 LYS 101 HB3 -0.80 -0.14 -0.01 -0.04 1.79 0.79 1x4fA20 LYS 101 HG2 -0.57 -0.03 -0.23 -0.04 1.46 0.59 1x4fA20 LYS 101 HG3 -0.19 0.02 -0.05 -0.04 1.46 1.20 1x4fA20 LYS 101 HD2 -0.19 0.04 -0.02 -0.04 1.69 1.48 1x4fA20 LYS 101 HD3 -0.39 -0.02 -0.06 -0.04 1.68 1.17 1x4fA20 LYS 101 HE2 -0.03 -0.01 -0.09 -0.04 2.99 2.82 1x4fA20 LYS 101 HE3 -0.04 -0.00 -0.10 -0.04 2.99 2.81 1x4fA20 TYR 102 H -0.48 0.00 -0.32 -0.55 8.29 6.95 1x4fA20 TYR 102 HA -0.09 0.09 0.53 -0.75 4.56 4.34 1x4fA20 TYR 102 HB2 -0.20 -0.07 -0.11 -0.04 3.06 2.64 1x4fA20 TYR 102 HB3 -0.16 0.11 -0.11 -0.04 2.98 2.77 1x4fA20 TYR 102 HD2 -0.48 0.02 -0.15 -0.04 7.15 6.50 1x4fA20 TYR 102 HE2 -0.46 0.02 -0.10 -0.04 6.85 6.27 1x4fA20 LYS 103 H 0.06 0.19 0.14 -0.55 8.42 8.26 1x4fA20 LYS 103 HA 0.02 0.04 0.35 -0.75 4.32 3.98 1x4fA20 LYS 103 HB2 0.02 -0.00 0.11 -0.04 1.87 1.96 1x4fA20 LYS 103 HB3 0.01 0.01 -0.11 -0.04 1.79 1.66 1x4fA20 LYS 103 HG2 0.01 -0.07 -0.18 -0.04 1.46 1.18 1x4fA20 LYS 103 HG3 0.01 0.12 -0.04 -0.04 1.46 1.51 1x4fA20 LYS 103 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.54 1x4fA20 LYS 103 HD3 0.01 0.01 -0.16 -0.04 1.68 1.50 1x4fA20 LYS 103 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1x4fA20 LYS 103 HE3 0.01 0.05 -0.00 -0.04 2.99 3.01 1x4fA20 LYS 104 H 0.02 0.15 -0.11 -0.55 8.42 7.93 1x4fA20 LYS 104 HA 0.02 0.17 0.43 -0.75 4.32 4.18 1x4fA20 LYS 104 HB2 -0.00 0.00 -0.05 -0.04 1.87 1.78 1x4fA20 LYS 104 HB3 0.01 0.13 -0.21 -0.04 1.79 1.68 1x4fA20 LYS 104 HG2 -0.02 -0.07 -0.14 -0.04 1.46 1.19 1x4fA20 LYS 104 HG3 -0.01 0.05 -0.21 -0.04 1.46 1.25 1x4fA20 LYS 104 HD2 0.00 0.07 -0.15 -0.04 1.69 1.56 1x4fA20 LYS 104 HD3 0.01 -0.13 -0.23 -0.04 1.68 1.29 1x4fA20 LYS 104 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1x4fA20 LYS 104 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.88 1x4fA20 LEU 105 H -0.01 0.21 -0.04 -0.55 8.37 7.98 1x4fA20 LEU 105 HA -0.12 0.15 0.65 -0.75 4.35 4.28 1x4fA20 LEU 105 HB2 -0.02 0.00 0.10 -0.04 1.64 1.68 1x4fA20 LEU 105 HB3 -0.06 0.03 -0.07 -0.04 1.64 1.49 1x4fA20 LEU 105 HG 0.03 -0.03 -0.22 -0.04 1.64 1.38 1x4fA20 LEU 105 HD13 0.09 -0.04 -0.28 -0.04 0.93 0.66 1x4fA20 LEU 105 HD23 -0.06 0.00 -0.24 -0.04 0.89 0.54 1x4fA20 VAL 106 H -0.09 0.30 -0.10 -0.55 8.24 7.79 1x4fA20 VAL 106 HA -0.05 0.14 0.74 -0.75 4.13 4.21 1x4fA20 VAL 106 HB -0.06 -0.00 0.08 -0.04 2.12 2.10 1x4fA20 VAL 106 HG13 -0.04 0.02 -0.13 -0.04 0.97 0.78 1x4fA20 VAL 106 HG23 -0.03 -0.03 -0.20 -0.04 0.95 0.65 1x4fA20 SER 107 H -0.06 0.21 0.07 -0.55 8.46 8.13 1x4fA20 SER 107 HA -0.08 -0.05 0.31 -0.75 4.49 3.92 1x4fA20 SER 107 HB2 -0.06 0.02 0.16 -0.04 3.95 4.02 1x4fA20 SER 107 HB3 -0.05 0.04 -0.01 -0.04 3.93 3.87 1x4fA20 GLY 108 H -0.06 0.02 0.06 -0.55 8.43 7.90 1x4fA20 GLY 108 HA2 -0.04 0.04 0.32 -0.51 4.01 3.83 1x4fA20 GLY 108 HA3 -0.04 0.11 0.45 -0.51 4.01 4.02 1x4fA20 PRO 109 HA -0.04 -0.00 0.44 -0.51 4.44 4.33 1x4fA20 PRO 109 HB2 -0.02 0.05 -0.02 -0.04 2.28 2.24 1x4fA20 PRO 109 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.03 1x4fA20 PRO 109 HG2 -0.02 0.08 0.08 -0.04 2.03 2.12 1x4fA20 PRO 109 HG3 -0.03 0.02 0.06 -0.04 2.03 2.05 1x4fA20 PRO 109 HD2 -0.03 0.16 0.15 -0.04 3.68 3.92 1x4fA20 PRO 109 HD3 -0.04 -0.01 0.16 -0.04 3.65 3.71 1x4fA20 SER 110 H -0.03 0.05 0.11 -0.55 8.46 8.05 1x4fA20 SER 110 HA -0.02 -0.07 0.42 -0.75 4.49 4.07 1x4fA20 SER 110 HB2 -0.02 0.05 -0.49 -0.04 3.95 3.44 1x4fA20 SER 110 HB3 -0.01 -0.00 0.14 -0.04 3.93 4.02 1x4fA20 SER 111 H -0.02 0.07 0.11 -0.55 8.46 8.08 1x4fA20 SER 111 HA -0.02 0.10 0.31 -0.75 4.49 4.13 1x4fA20 SER 111 HB2 -0.01 -0.06 0.16 -0.04 3.95 4.00 1x4fA20 SER 111 HB3 -0.01 0.05 -0.05 -0.04 3.93 3.89 1x4fA20 GLY 112 H -0.01 -0.00 -0.33 -0.55 8.43 7.54 1x4fA20 GLY 112 HA2 -0.01 0.22 0.23 -0.51 4.01 3.93 1x4fA20 GLY 112 HA3 -0.01 0.05 0.14 -0.51 4.01 3.68