============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 12 0.840 -5.043 -18.878 -1.215 -99.200 -91.000 HIS 30 0.900 6.451 18.397 6.782 -99.200 -91.000 HIS 36 0.900 4.055 2.454 9.288 -99.200 -91.000 TRP 37 1.040 2.936 -2.685 3.109 -99.200 -91.000 TRP6 37 1.020 3.632 -0.599 2.253 -99.200 -91.000 PHE 43 1.000 8.797 -15.260 4.433 -99.200 -91.000 TYR 48 0.840 3.525 -6.277 0.036 -99.200 -91.000 TYR 52 0.840 1.510 8.868 -4.776 -99.200 -91.000 PHE 55 1.000 -12.382 11.684 -1.487 -99.200 -91.000 PHE 61 1.000 -13.465 5.855 -3.565 -99.200 -91.000 TYR 65 0.840 -10.853 2.188 -7.028 -99.200 -91.000 TRP 71 1.040 -6.622 6.564 -8.591 -99.200 -91.000 TRP6 71 1.020 -6.740 5.834 -6.351 -99.200 -91.000 HIS 81 0.900 8.297 0.438 7.459 -99.200 -91.000 TYR 82 0.840 7.627 4.737 -1.383 -99.200 -91.000 HIS 85 0.900 9.835 12.249 1.125 -99.200 -91.000 TYR 93 0.840 -2.233 13.642 -0.882 -99.200 -91.000 PHE 95 1.000 -1.278 7.396 0.947 -99.200 -91.000 PHE 120 1.000 7.802 26.644 13.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmkA4 GLY 1 HA2 0.00 -0.05 0.14 -0.51 4.01 3.59 2dmkA4 GLY 1 HA3 0.00 -0.07 0.16 -0.51 4.01 3.59 2dmkA4 SER 2 H 0.01 -0.02 0.09 -0.55 8.46 8.00 2dmkA4 SER 2 HA 0.01 0.24 0.81 -0.75 4.49 4.79 2dmkA4 SER 2 HB2 0.01 0.02 0.03 -0.04 3.95 3.96 2dmkA4 SER 2 HB3 0.01 -0.10 0.13 -0.04 3.93 3.93 2dmkA4 SER 3 H 0.01 -0.02 0.12 -0.55 8.46 8.01 2dmkA4 SER 3 HA 0.01 -0.01 0.37 -0.75 4.49 4.10 2dmkA4 SER 3 HB2 0.01 -0.02 0.15 -0.04 3.95 4.04 2dmkA4 SER 3 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 2dmkA4 GLY 4 H 0.01 0.12 0.19 -0.55 8.43 8.21 2dmkA4 GLY 4 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 2dmkA4 GLY 4 HA3 0.01 0.21 0.79 -0.51 4.01 4.50 2dmkA4 SER 5 H 0.01 0.26 0.03 -0.55 8.46 8.21 2dmkA4 SER 5 HA 0.01 0.12 0.64 -0.75 4.49 4.50 2dmkA4 SER 5 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 2dmkA4 SER 5 HB3 0.01 0.06 0.14 -0.04 3.93 4.10 2dmkA4 SER 6 H 0.01 0.25 -0.65 -0.55 8.46 7.52 2dmkA4 SER 6 HA 0.02 0.10 0.36 -0.75 4.49 4.21 2dmkA4 SER 6 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 2dmkA4 SER 6 HB3 0.02 0.01 -0.05 -0.04 3.93 3.86 2dmkA4 GLY 7 H 0.02 0.12 -0.07 -0.55 8.43 7.95 2dmkA4 GLY 7 HA2 0.02 0.03 0.25 -0.51 4.01 3.81 2dmkA4 GLY 7 HA3 0.03 0.12 0.47 -0.51 4.01 4.12 2dmkA4 GLU 8 H 0.03 0.23 0.07 -0.55 8.60 8.39 2dmkA4 GLU 8 HA 0.00 0.11 0.84 -0.75 4.29 4.48 2dmkA4 GLU 8 HB2 0.01 -0.04 -0.17 -0.04 2.09 1.85 2dmkA4 GLU 8 HB3 0.01 0.04 0.05 -0.04 1.99 2.04 2dmkA4 GLU 8 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.28 2dmkA4 GLU 8 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 2dmkA4 GLY 9 H -0.01 0.11 0.10 -0.55 8.43 8.08 2dmkA4 GLY 9 HA2 -0.03 -0.04 0.37 -0.51 4.01 3.79 2dmkA4 GLY 9 HA3 -0.05 0.05 0.34 -0.51 4.01 3.84 2dmkA4 LEU 10 H -0.10 0.06 0.22 -0.55 8.37 8.01 2dmkA4 LEU 10 HA -0.00 0.27 0.95 -0.75 4.35 4.81 2dmkA4 LEU 10 HB2 0.10 -0.00 0.15 -0.04 1.64 1.85 2dmkA4 LEU 10 HB3 0.11 -0.18 0.23 -0.04 1.64 1.76 2dmkA4 LEU 10 HG 0.07 0.24 -0.09 -0.04 1.64 1.82 2dmkA4 LEU 10 HD13 0.21 -0.01 0.03 -0.04 0.93 1.11 2dmkA4 LEU 10 HD23 0.05 0.01 0.05 -0.04 0.89 0.96 2dmkA4 ASP 11 H 0.02 0.16 0.15 -0.55 8.40 8.19 2dmkA4 ASP 11 HA -0.05 0.23 0.74 -0.75 4.63 4.80 2dmkA4 ASP 11 HB2 0.00 0.02 0.16 -0.04 2.71 2.85 2dmkA4 ASP 11 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 2dmkA4 TYR 12 H -0.01 -0.00 -0.27 -0.55 8.29 7.45 2dmkA4 TYR 12 HA -0.00 0.11 0.65 -0.75 4.56 4.57 2dmkA4 TYR 12 HB2 0.00 0.00 0.08 -0.04 3.06 3.11 2dmkA4 TYR 12 HB3 0.00 -0.02 0.09 -0.04 2.98 3.02 2dmkA4 TYR 12 HD2 0.00 -0.16 -0.29 -0.04 7.15 6.67 2dmkA4 TYR 12 HE2 0.01 0.19 -0.02 -0.04 6.85 6.99 2dmkA4 LEU 13 H 0.15 0.17 0.13 -0.55 8.37 8.28 2dmkA4 LEU 13 HA 0.01 0.21 0.71 -0.75 4.35 4.53 2dmkA4 LEU 13 HB2 -0.02 0.06 -0.18 -0.04 1.64 1.45 2dmkA4 LEU 13 HB3 0.03 0.03 0.01 -0.04 1.64 1.66 2dmkA4 LEU 13 HG 0.02 0.04 0.05 -0.04 1.64 1.71 2dmkA4 LEU 13 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 2dmkA4 LEU 13 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.81 2dmkA4 THR 14 H 0.32 0.01 -0.05 -0.55 8.28 8.02 2dmkA4 THR 14 HA 0.06 0.10 0.40 -0.75 4.39 4.20 2dmkA4 THR 14 HB 0.01 0.05 0.05 -0.04 4.32 4.39 2dmkA4 THR 14 HG23 0.03 -0.01 0.06 -0.04 1.22 1.26 2dmkA4 ALA 15 H 0.18 0.09 -0.13 -0.55 8.40 7.99 2dmkA4 ALA 15 HA 0.05 0.19 0.59 -0.75 4.34 4.42 2dmkA4 ALA 15 HB3 0.02 0.04 -0.15 -0.04 1.41 1.28 2dmkA4 PRO 16 HA 0.04 -0.03 0.34 -0.51 4.44 4.28 2dmkA4 PRO 16 HB2 -0.02 0.11 -0.18 -0.04 2.28 2.15 2dmkA4 PRO 16 HB3 -0.02 -0.09 -0.14 -0.04 2.02 1.73 2dmkA4 PRO 16 HG2 0.00 0.03 -0.17 -0.04 2.03 1.84 2dmkA4 PRO 16 HG3 -0.02 0.20 -0.31 -0.04 2.03 1.86 2dmkA4 PRO 16 HD2 0.02 0.17 -0.11 -0.04 3.68 3.72 2dmkA4 PRO 16 HD3 0.01 0.01 -0.14 -0.04 3.65 3.49 2dmkA4 ASN 17 H 0.07 0.04 0.13 -0.55 8.53 8.23 2dmkA4 ASN 17 HA 0.13 0.09 0.33 -0.75 4.76 4.56 2dmkA4 ASN 17 HB2 0.09 -0.08 0.06 -0.04 2.88 2.91 2dmkA4 ASN 17 HB3 0.11 0.06 0.04 -0.04 2.79 2.96 2dmkA4 ASN 17 HD21 0.09 -0.01 0.02 -0.04 7.03 7.09 2dmkA4 ASN 17 HD22 0.01 -0.02 0.03 -0.04 7.74 7.71 2dmkA4 PRO 18 HA 0.07 0.13 0.45 -0.51 4.44 4.58 2dmkA4 PRO 18 HB2 0.06 0.06 0.01 -0.04 2.28 2.37 2dmkA4 PRO 18 HB3 0.05 0.03 0.02 -0.04 2.02 2.08 2dmkA4 PRO 18 HG2 0.06 -0.01 0.13 -0.04 2.03 2.17 2dmkA4 PRO 18 HG3 0.05 0.02 0.07 -0.04 2.03 2.13 2dmkA4 PRO 18 HD2 0.09 -0.00 0.19 -0.04 3.68 3.92 2dmkA4 PRO 18 HD3 0.07 0.18 0.14 -0.04 3.65 3.99 2dmkA4 PRO 19 HA 0.15 0.09 0.44 -0.51 4.44 4.60 2dmkA4 PRO 19 HB2 0.13 -0.07 -0.08 -0.04 2.28 2.21 2dmkA4 PRO 19 HB3 0.20 0.01 -0.01 -0.04 2.02 2.17 2dmkA4 PRO 19 HG2 0.07 0.03 0.11 -0.04 2.03 2.20 2dmkA4 PRO 19 HG3 0.09 -0.03 -0.03 -0.04 2.03 2.03 2dmkA4 PRO 19 HD2 0.07 0.12 0.27 -0.04 3.68 4.10 2dmkA4 PRO 19 HD3 0.11 0.20 0.28 -0.04 3.65 4.20 2dmkA4 SER 20 H 0.15 0.55 0.27 -0.55 8.46 8.89 2dmkA4 SER 20 HA 0.10 0.17 1.01 -0.75 4.49 5.02 2dmkA4 SER 20 HB2 0.09 0.08 0.19 -0.04 3.95 4.27 2dmkA4 SER 20 HB3 0.08 -0.04 0.02 -0.04 3.93 3.95 2dmkA4 ILE 21 H 0.12 0.23 0.10 -0.55 8.25 8.15 2dmkA4 ILE 21 HA 0.21 0.08 0.56 -0.75 4.18 4.28 2dmkA4 ILE 21 HB 0.12 0.03 0.19 -0.04 1.89 2.19 2dmkA4 ILE 21 HG12 0.26 -0.02 -0.09 -0.04 1.49 1.59 2dmkA4 ILE 21 HG13 0.16 -0.03 0.02 -0.04 1.21 1.33 2dmkA4 ILE 21 HG23 0.14 0.02 -0.16 -0.04 0.93 0.89 2dmkA4 ILE 21 HD13 0.19 0.02 -0.01 -0.04 0.88 1.04 2dmkA4 ARG 22 H 0.11 0.60 0.48 -0.55 8.46 9.10 2dmkA4 ARG 22 HA 0.03 0.06 0.55 -0.75 4.34 4.23 2dmkA4 ARG 22 HB2 0.02 0.06 0.23 -0.04 1.90 2.17 2dmkA4 ARG 22 HB3 -0.01 -0.11 0.16 -0.04 1.80 1.79 2dmkA4 ARG 22 HG2 0.06 0.13 0.09 -0.04 1.67 1.92 2dmkA4 ARG 22 HG3 0.03 0.00 -0.03 -0.04 1.67 1.62 2dmkA4 ARG 22 HD2 0.01 -0.06 0.02 -0.04 3.22 3.16 2dmkA4 ARG 22 HD3 0.04 0.04 -0.05 -0.04 3.22 3.21 2dmkA4 GLU 23 H 0.03 0.52 0.31 -0.55 8.60 8.92 2dmkA4 GLU 23 HA -0.00 0.05 0.33 -0.75 4.29 3.92 2dmkA4 GLU 23 HB2 0.00 -0.03 0.07 -0.04 2.09 2.10 2dmkA4 GLU 23 HB3 0.00 0.06 0.09 -0.04 1.99 2.10 2dmkA4 GLU 23 HG2 0.03 0.01 0.07 -0.04 2.34 2.41 2dmkA4 GLU 23 HG3 0.05 -0.02 0.05 -0.04 2.34 2.38 2dmkA4 GLU 24 H -0.02 -0.00 -0.38 -0.55 8.60 7.65 2dmkA4 GLU 24 HA -0.04 0.12 0.43 -0.75 4.29 4.04 2dmkA4 GLU 24 HB2 -0.04 0.04 0.02 -0.04 2.09 2.07 2dmkA4 GLU 24 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 2dmkA4 GLU 24 HG2 -0.02 -0.15 0.01 -0.04 2.34 2.13 2dmkA4 GLU 24 HG3 -0.05 0.08 -0.11 -0.04 2.34 2.22 2dmkA4 LEU 25 H -0.09 0.15 -0.17 -0.55 8.37 7.71 2dmkA4 LEU 25 HA -0.22 0.11 0.61 -0.75 4.35 4.10 2dmkA4 LEU 25 HB2 -0.25 0.04 0.09 -0.04 1.64 1.48 2dmkA4 LEU 25 HB3 -0.45 -0.02 0.07 -0.04 1.64 1.19 2dmkA4 LEU 25 HG -0.07 -0.10 0.04 -0.04 1.64 1.46 2dmkA4 LEU 25 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 2dmkA4 LEU 25 HD23 -0.09 0.00 -0.08 -0.04 0.89 0.68 2dmkA4 CYS 26 H -0.13 0.26 -0.13 -0.55 8.50 7.95 2dmkA4 CYS 26 HA -0.11 0.06 0.49 -0.75 4.58 4.27 2dmkA4 CYS 26 HB2 -0.06 0.20 0.14 -0.04 2.97 3.21 2dmkA4 CYS 26 HB3 -0.08 -0.02 -0.06 -0.04 2.97 2.77 2dmkA4 THR 27 H -0.09 0.48 0.32 -0.55 8.28 8.44 2dmkA4 THR 27 HA -0.09 0.20 0.94 -0.75 4.39 4.69 2dmkA4 THR 27 HB -0.09 -0.01 0.01 -0.04 4.32 4.19 2dmkA4 THR 27 HG23 -0.14 0.08 -0.09 -0.04 1.22 1.02 2dmkA4 ALA 28 H -0.07 0.23 0.18 -0.55 8.40 8.20 2dmkA4 ALA 28 HA -0.09 0.13 1.07 -0.75 4.34 4.70 2dmkA4 ALA 28 HB3 -0.02 -0.05 0.03 -0.04 1.41 1.32 2dmkA4 SER 29 H -0.15 0.67 0.41 -0.55 8.46 8.84 2dmkA4 SER 29 HA -0.16 0.17 0.93 -0.75 4.49 4.67 2dmkA4 SER 29 HB2 -0.34 0.12 -0.03 -0.04 3.95 3.66 2dmkA4 SER 29 HB3 -0.79 -0.12 0.06 -0.04 3.93 3.04 2dmkA4 HIS 30 H -0.34 0.14 0.14 -0.55 8.41 7.81 2dmkA4 HIS 30 HA -0.02 0.33 0.38 -0.75 4.63 4.57 2dmkA4 HIS 30 HB2 -0.02 0.01 0.06 -0.04 3.26 3.27 2dmkA4 HIS 30 HB3 -0.02 0.22 0.20 -0.04 3.20 3.56 2dmkA4 HIS 30 HD2 -0.02 0.07 0.09 -0.04 6.97 7.06 2dmkA4 HIS 30 HE1 -0.03 0.05 -0.02 -0.04 7.75 7.70 2dmkA4 ASP 31 H -0.10 0.05 -0.12 -0.55 8.40 7.68 2dmkA4 ASP 31 HA -0.05 0.33 0.73 -0.75 4.63 4.89 2dmkA4 ASP 31 HB2 0.02 -0.10 0.27 -0.04 2.71 2.86 2dmkA4 ASP 31 HB3 0.08 0.04 -0.03 -0.04 2.70 2.76 2dmkA4 THR 32 H -0.25 0.42 -0.42 -0.55 8.28 7.48 2dmkA4 THR 32 HA -0.28 0.42 0.71 -0.75 4.39 4.48 2dmkA4 THR 32 HB -0.35 -0.00 -0.15 -0.04 4.32 3.78 2dmkA4 THR 32 HG23 -0.82 0.04 -0.06 -0.04 1.22 0.34 2dmkA4 ILE 33 H -0.17 0.49 0.20 -0.55 8.25 8.23 2dmkA4 ILE 33 HA -0.14 0.20 0.87 -0.75 4.18 4.35 2dmkA4 ILE 33 HB -0.01 -0.04 0.00 -0.04 1.89 1.81 2dmkA4 ILE 33 HG12 -0.07 -0.03 0.08 -0.04 1.49 1.42 2dmkA4 ILE 33 HG13 -0.15 -0.05 -0.70 -0.04 1.21 0.27 2dmkA4 ILE 33 HG23 -0.33 0.05 -0.18 -0.04 0.93 0.42 2dmkA4 ILE 33 HD13 0.05 -0.00 -0.18 -0.04 0.88 0.71 2dmkA4 THR 34 H -0.11 0.62 0.21 -0.55 8.28 8.44 2dmkA4 THR 34 HA -0.05 0.22 0.88 -0.75 4.39 4.69 2dmkA4 THR 34 HB 0.02 0.02 0.13 -0.04 4.32 4.45 2dmkA4 THR 34 HG23 -0.11 -0.00 -0.33 -0.04 1.22 0.74 2dmkA4 VAL 35 H -0.04 0.37 0.12 -0.55 8.24 8.14 2dmkA4 VAL 35 HA -0.03 0.11 0.74 -0.75 4.13 4.19 2dmkA4 VAL 35 HB 0.22 -0.02 0.05 -0.04 2.12 2.33 2dmkA4 VAL 35 HG13 0.19 0.01 -0.23 -0.04 0.97 0.90 2dmkA4 VAL 35 HG23 -0.90 0.03 -0.15 -0.04 0.95 -0.11 2dmkA4 HIS 36 H 0.14 0.19 0.09 -0.55 8.41 8.28 2dmkA4 HIS 36 HA -0.54 0.33 1.02 -0.75 4.63 4.69 2dmkA4 HIS 36 HB2 -0.11 -0.04 0.09 -0.04 3.26 3.16 2dmkA4 HIS 36 HB3 -0.18 0.06 0.02 -0.04 3.20 3.05 2dmkA4 HIS 36 HD2 -0.16 -0.01 -0.56 -0.04 6.97 6.19 2dmkA4 HIS 36 HE1 -0.30 -0.03 -0.09 -0.04 7.75 7.29 2dmkA4 TRP 37 H -0.99 0.46 0.17 -0.55 7.97 7.07 2dmkA4 TRP 37 HA 0.01 0.10 0.95 -0.75 4.62 4.93 2dmkA4 TRP 37 HB2 -0.08 -0.02 -0.16 -0.04 3.23 2.94 2dmkA4 TRP 37 HB3 -0.03 -0.03 -0.18 -0.04 3.23 2.95 2dmkA4 TRP 37 HD1 -0.43 -0.05 -0.21 -0.04 7.22 6.49 2dmkA4 TRP 37 HE1 -0.62 0.30 0.13 -0.04 10.20 9.97 2dmkA4 TRP 37 HE3 -0.01 -0.08 -0.34 -0.04 7.59 7.12 2dmkA4 TRP 37 HZ2 -0.12 0.06 -0.28 -0.04 7.44 7.07 2dmkA4 TRP 37 HZ3 0.04 -0.01 -0.04 -0.04 7.13 7.08 2dmkA4 TRP 37 HH2 0.09 -0.01 -0.20 -0.04 7.19 7.03 2dmkA4 ILE 38 H 0.19 0.59 0.26 -0.55 8.25 8.74 2dmkA4 ILE 38 HA 0.09 0.19 0.99 -0.75 4.18 4.70 2dmkA4 ILE 38 HB 0.05 0.00 -0.01 -0.04 1.89 1.90 2dmkA4 ILE 38 HG12 0.06 -0.01 -0.08 -0.04 1.49 1.41 2dmkA4 ILE 38 HG13 0.08 0.03 -0.24 -0.04 1.21 1.05 2dmkA4 ILE 38 HG23 0.08 -0.02 0.15 -0.04 0.93 1.10 2dmkA4 ILE 38 HD13 0.05 0.00 0.02 -0.04 0.88 0.91 2dmkA4 SER 39 H 0.14 0.28 0.14 -0.55 8.46 8.47 2dmkA4 SER 39 HA 0.15 0.19 0.82 -0.75 4.49 4.90 2dmkA4 SER 39 HB2 0.28 0.08 -0.17 -0.04 3.95 4.10 2dmkA4 SER 39 HB3 0.28 0.03 -0.13 -0.04 3.93 4.07 2dmkA4 ASP 40 H 0.11 0.20 0.07 -0.55 8.40 8.23 2dmkA4 ASP 40 HA 0.07 0.16 0.56 -0.75 4.63 4.66 2dmkA4 ASP 40 HB2 0.04 0.01 0.02 -0.04 2.71 2.75 2dmkA4 ASP 40 HB3 0.06 0.05 0.04 -0.04 2.70 2.81 2dmkA4 ASP 41 H 0.11 0.10 -0.11 -0.55 8.40 7.95 2dmkA4 ASP 41 HA 0.12 0.17 0.76 -0.75 4.63 4.93 2dmkA4 ASP 41 HB2 0.02 -0.01 0.05 -0.04 2.71 2.73 2dmkA4 ASP 41 HB3 0.03 -0.07 0.06 -0.04 2.70 2.67 2dmkA4 GLU 42 H 0.33 0.27 -0.03 -0.55 8.60 8.62 2dmkA4 GLU 42 HA 0.12 0.18 0.84 -0.75 4.29 4.67 2dmkA4 GLU 42 HB2 0.35 0.09 0.06 -0.04 2.09 2.55 2dmkA4 GLU 42 HB3 0.34 -0.05 -0.15 -0.04 1.99 2.09 2dmkA4 GLU 42 HG2 0.25 -0.05 -0.11 -0.04 2.34 2.39 2dmkA4 GLU 42 HG3 0.10 0.08 -0.12 -0.04 2.34 2.36 2dmkA4 PHE 43 H 0.38 -0.00 -0.16 -0.55 8.34 8.01 2dmkA4 PHE 43 HA 0.02 0.23 0.57 -0.75 4.62 4.68 2dmkA4 PHE 43 HB2 -0.00 -0.08 0.08 -0.04 3.15 3.10 2dmkA4 PHE 43 HB3 -0.00 0.07 -0.04 -0.04 3.06 3.04 2dmkA4 PHE 43 HD2 0.02 -0.13 -0.03 -0.04 7.28 7.10 2dmkA4 PHE 43 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 2dmkA4 PHE 43 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 2dmkA4 SER 44 H 0.12 -0.04 -0.11 -0.55 8.46 7.88 2dmkA4 SER 44 HA 0.04 0.15 0.46 -0.75 4.49 4.39 2dmkA4 SER 44 HB2 -0.00 -0.02 -0.00 -0.04 3.95 3.88 2dmkA4 SER 44 HB3 -0.01 0.00 0.00 -0.04 3.93 3.89 2dmkA4 ILE 45 H -0.02 -0.06 -0.27 -0.55 8.25 7.35 2dmkA4 ILE 45 HA -0.11 -0.07 0.32 -0.75 4.18 3.57 2dmkA4 ILE 45 HB -0.24 0.07 -0.03 -0.04 1.89 1.66 2dmkA4 ILE 45 HG12 -0.14 -0.02 -0.09 -0.04 1.49 1.20 2dmkA4 ILE 45 HG13 -0.07 -0.10 0.05 -0.04 1.21 1.06 2dmkA4 ILE 45 HG23 -0.52 -0.02 -0.11 -0.04 0.93 0.24 2dmkA4 ILE 45 HD13 -0.31 0.02 -0.02 -0.04 0.88 0.53 2dmkA4 SER 46 H -0.08 0.01 0.46 -0.55 8.46 8.31 2dmkA4 SER 46 HA -0.04 0.09 0.44 -0.75 4.49 4.22 2dmkA4 SER 46 HB2 -0.05 0.04 0.08 -0.04 3.95 3.97 2dmkA4 SER 46 HB3 -0.03 -0.03 0.06 -0.04 3.93 3.89 2dmkA4 SER 47 H -0.14 0.39 -0.01 -0.55 8.46 8.16 2dmkA4 SER 47 HA -0.04 0.14 0.44 -0.75 4.49 4.27 2dmkA4 SER 47 HB2 0.00 -0.09 0.16 -0.04 3.95 3.99 2dmkA4 SER 47 HB3 -0.02 0.17 -0.14 -0.04 3.93 3.90 2dmkA4 TYR 48 H 0.08 0.72 0.38 -0.55 8.29 8.92 2dmkA4 TYR 48 HA -0.14 0.08 0.96 -0.75 4.56 4.72 2dmkA4 TYR 48 HB2 -0.06 0.15 0.06 -0.04 3.06 3.17 2dmkA4 TYR 48 HB3 -0.44 -0.02 -0.06 -0.04 2.98 2.42 2dmkA4 TYR 48 HD2 -0.14 0.01 -0.09 -0.04 7.15 6.88 2dmkA4 TYR 48 HE2 0.01 0.00 -0.09 -0.04 6.85 6.73 2dmkA4 GLU 49 H -0.04 0.22 0.17 -0.55 8.60 8.41 2dmkA4 GLU 49 HA -0.06 0.23 0.90 -0.75 4.29 4.60 2dmkA4 GLU 49 HB2 -0.04 0.00 -0.09 -0.04 2.09 1.92 2dmkA4 GLU 49 HB3 -0.05 0.18 0.16 -0.04 1.99 2.23 2dmkA4 GLU 49 HG2 -0.02 -0.12 0.02 -0.04 2.34 2.17 2dmkA4 GLU 49 HG3 -0.02 0.01 -0.07 -0.04 2.34 2.22 2dmkA4 LEU 50 H -0.05 0.22 0.15 -0.55 8.37 8.14 2dmkA4 LEU 50 HA -0.02 0.14 0.92 -0.75 4.35 4.64 2dmkA4 LEU 50 HB2 -0.14 0.01 -0.14 -0.04 1.64 1.33 2dmkA4 LEU 50 HB3 -0.03 0.02 0.05 -0.04 1.64 1.64 2dmkA4 LEU 50 HG 0.37 0.00 -0.19 -0.04 1.64 1.78 2dmkA4 LEU 50 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.93 2dmkA4 LEU 50 HD23 0.22 0.01 -0.10 -0.04 0.89 0.98 2dmkA4 GLN 51 H 0.20 0.16 0.08 -0.55 8.47 8.37 2dmkA4 GLN 51 HA 0.19 0.53 1.15 -0.75 4.36 5.47 2dmkA4 GLN 51 HB2 0.23 -0.01 0.20 -0.04 2.15 2.53 2dmkA4 GLN 51 HB3 0.44 0.00 -0.02 -0.04 2.02 2.40 2dmkA4 GLN 51 HG2 0.08 0.09 -0.22 -0.04 2.40 2.30 2dmkA4 GLN 51 HG3 0.05 0.01 -0.17 -0.04 2.39 2.24 2dmkA4 GLN 51 HE21 -0.02 -0.04 -0.13 -0.04 6.97 6.74 2dmkA4 GLN 51 HE22 -0.09 0.01 -0.10 -0.04 7.69 7.47 2dmkA4 TYR 52 H -0.04 0.53 0.25 -0.55 8.29 8.48 2dmkA4 TYR 52 HA -0.32 0.50 1.12 -0.75 4.56 5.10 2dmkA4 TYR 52 HB2 -0.46 -0.01 -0.03 -0.04 3.06 2.52 2dmkA4 TYR 52 HB3 -0.16 -0.05 -0.13 -0.04 2.98 2.59 2dmkA4 TYR 52 HD2 0.09 -0.04 -0.23 -0.04 7.15 6.93 2dmkA4 TYR 52 HE2 0.07 0.04 -0.16 -0.04 6.85 6.76 2dmkA4 THR 53 H -0.35 0.41 0.23 -0.55 8.28 8.02 2dmkA4 THR 53 HA -0.35 0.09 0.57 -0.75 4.39 3.95 2dmkA4 THR 53 HB -1.19 0.02 -0.25 -0.04 4.32 2.86 2dmkA4 THR 53 HG23 -1.86 0.01 -0.21 -0.04 1.22 -0.88 2dmkA4 ILE 54 H -0.31 0.15 0.11 -0.55 8.25 7.65 2dmkA4 ILE 54 HA -0.79 0.16 0.58 -0.75 4.18 3.38 2dmkA4 ILE 54 HB -0.24 -0.03 0.12 -0.04 1.89 1.69 2dmkA4 ILE 54 HG12 -0.58 0.03 0.01 -0.04 1.49 0.91 2dmkA4 ILE 54 HG13 -0.24 -0.06 0.06 -0.04 1.21 0.93 2dmkA4 ILE 54 HG23 -0.26 0.01 -0.17 -0.04 0.93 0.47 2dmkA4 ILE 54 HD13 -0.01 0.01 0.01 -0.04 0.88 0.84 2dmkA4 PHE 55 H -0.18 0.56 0.31 -0.55 8.34 8.47 2dmkA4 PHE 55 HA -0.14 0.10 0.82 -0.75 4.62 4.65 2dmkA4 PHE 55 HB2 -0.10 0.00 0.01 -0.04 3.15 3.01 2dmkA4 PHE 55 HB3 -0.10 -0.03 0.06 -0.04 3.06 2.95 2dmkA4 PHE 55 HD2 0.05 -0.02 -0.18 -0.04 7.28 7.10 2dmkA4 PHE 55 HE2 0.06 -0.05 -0.07 -0.04 7.38 7.28 2dmkA4 PHE 55 HZ 0.00 -0.05 -0.03 -0.04 7.32 7.20 2dmkA4 THR 56 H -0.54 0.20 0.22 -0.55 8.28 7.61 2dmkA4 THR 56 HA -0.10 0.22 0.77 -0.75 4.39 4.53 2dmkA4 THR 56 HB -0.10 -0.10 0.12 -0.04 4.32 4.20 2dmkA4 THR 56 HG23 -0.09 0.02 -0.27 -0.04 1.22 0.84 2dmkA4 GLY 57 H -0.09 0.21 0.08 -0.55 8.43 8.08 2dmkA4 GLY 57 HA2 -0.13 0.15 0.56 -0.51 4.01 4.08 2dmkA4 GLY 57 HA3 -0.05 0.05 0.36 -0.51 4.01 3.86 2dmkA4 GLN 58 H -0.18 0.21 -0.76 -0.55 8.47 7.20 2dmkA4 GLN 58 HA -0.06 0.09 0.42 -0.75 4.36 4.05 2dmkA4 GLN 58 HB2 -0.07 0.03 -0.02 -0.04 2.15 2.06 2dmkA4 GLN 58 HB3 -0.10 -0.01 0.02 -0.04 2.02 1.88 2dmkA4 GLN 58 HG2 -0.19 0.05 0.06 -0.04 2.40 2.28 2dmkA4 GLN 58 HG3 -0.09 0.02 -0.05 -0.04 2.39 2.23 2dmkA4 GLN 58 HE21 -0.20 -0.11 0.03 -0.04 6.97 6.65 2dmkA4 GLN 58 HE22 -0.16 0.08 0.02 -0.04 7.69 7.59 2dmkA4 ALA 59 H -0.10 0.23 -0.01 -0.55 8.40 7.98 2dmkA4 ALA 59 HA -0.02 0.12 0.32 -0.75 4.34 4.01 2dmkA4 ALA 59 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.37 2dmkA4 ASN 60 H 0.02 0.16 0.11 -0.55 8.53 8.28 2dmkA4 ASN 60 HA 0.09 0.07 0.39 -0.75 4.76 4.56 2dmkA4 ASN 60 HB2 0.05 -0.14 0.12 -0.04 2.88 2.86 2dmkA4 ASN 60 HB3 0.08 0.03 0.11 -0.04 2.79 2.97 2dmkA4 ASN 60 HD21 0.02 -0.04 0.09 -0.04 7.03 7.06 2dmkA4 ASN 60 HD22 0.02 0.09 0.07 -0.04 7.74 7.87 2dmkA4 PHE 61 H 0.26 0.17 0.21 -0.55 8.34 8.43 2dmkA4 PHE 61 HA 0.12 0.12 0.40 -0.75 4.62 4.51 2dmkA4 PHE 61 HB2 0.24 0.06 0.16 -0.04 3.15 3.57 2dmkA4 PHE 61 HB3 0.13 -0.05 0.13 -0.04 3.06 3.23 2dmkA4 PHE 61 HD2 0.26 -0.01 -0.02 -0.04 7.28 7.47 2dmkA4 PHE 61 HE2 0.11 0.03 -0.04 -0.04 7.38 7.43 2dmkA4 PHE 61 HZ -0.15 0.04 -0.04 -0.04 7.32 7.12 2dmkA4 ILE 62 H 0.18 0.04 -0.26 -0.55 8.25 7.66 2dmkA4 ILE 62 HA -0.03 0.12 0.33 -0.75 4.18 3.85 2dmkA4 ILE 62 HB 0.06 -0.08 0.03 -0.04 1.89 1.86 2dmkA4 ILE 62 HG12 0.19 -0.10 0.04 -0.04 1.49 1.58 2dmkA4 ILE 62 HG13 0.10 0.04 0.01 -0.04 1.21 1.32 2dmkA4 ILE 62 HG23 0.02 0.03 -0.11 -0.04 0.93 0.82 2dmkA4 ILE 62 HD13 0.17 0.03 -0.03 -0.04 0.88 1.01 2dmkA4 SER 63 H 0.03 -0.00 -0.23 -0.55 8.46 7.71 2dmkA4 SER 63 HA -0.01 0.05 0.30 -0.75 4.49 4.08 2dmkA4 SER 63 HB2 0.01 0.10 0.05 -0.04 3.95 4.07 2dmkA4 SER 63 HB3 -0.00 0.04 -0.04 -0.04 3.93 3.89 2dmkA4 LEU 64 H 0.01 0.46 -0.27 -0.55 8.37 8.02 2dmkA4 LEU 64 HA 0.04 0.04 0.39 -0.75 4.35 4.07 2dmkA4 LEU 64 HB2 0.00 -0.06 0.01 -0.04 1.64 1.55 2dmkA4 LEU 64 HB3 0.04 0.07 0.08 -0.04 1.64 1.79 2dmkA4 LEU 64 HG 0.33 0.07 -0.43 -0.04 1.64 1.56 2dmkA4 LEU 64 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 2dmkA4 LEU 64 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 2dmkA4 TYR 65 H -0.01 0.63 -0.01 -0.55 8.29 8.35 2dmkA4 TYR 65 HA 0.04 -0.02 0.24 -0.75 4.56 4.06 2dmkA4 TYR 65 HB2 -0.76 -0.03 0.07 -0.04 3.06 2.30 2dmkA4 TYR 65 HB3 -0.42 0.02 0.05 -0.04 2.98 2.59 2dmkA4 TYR 65 HD2 -0.50 -0.03 -0.04 -0.04 7.15 6.53 2dmkA4 TYR 65 HE2 -0.46 -0.01 -0.06 -0.04 6.85 6.28 2dmkA4 ASN 66 H -0.07 0.42 -0.74 -0.55 8.53 7.59 2dmkA4 ASN 66 HA -0.29 -0.03 0.38 -0.75 4.76 4.06 2dmkA4 ASN 66 HB2 -0.08 0.11 0.06 -0.04 2.88 2.93 2dmkA4 ASN 66 HB3 -0.07 0.10 0.06 -0.04 2.79 2.83 2dmkA4 ASN 66 HD21 -0.07 -0.02 -0.07 -0.04 7.03 6.83 2dmkA4 ASN 66 HD22 -0.07 -0.04 -0.02 -0.04 7.74 7.56 2dmkA4 SER 67 H -0.03 0.54 -0.21 -0.55 8.46 8.22 2dmkA4 SER 67 HA -0.07 0.13 0.89 -0.75 4.49 4.69 2dmkA4 SER 67 HB2 0.02 0.07 0.26 -0.04 3.95 4.26 2dmkA4 SER 67 HB3 0.01 -0.12 0.12 -0.04 3.93 3.90 2dmkA4 VAL 68 H -0.14 0.30 -0.07 -0.55 8.24 7.78 2dmkA4 VAL 68 HA 0.08 0.05 0.50 -0.75 4.13 4.00 2dmkA4 VAL 68 HB -0.25 -0.01 0.11 -0.04 2.12 1.92 2dmkA4 VAL 68 HG13 -0.64 0.04 -0.06 -0.04 0.97 0.27 2dmkA4 VAL 68 HG23 -0.15 0.01 -0.02 -0.04 0.95 0.75 2dmkA4 ASP 69 H 0.08 0.37 -0.80 -0.55 8.40 7.51 2dmkA4 ASP 69 HA 0.03 0.16 0.58 -0.75 4.63 4.64 2dmkA4 ASP 69 HB2 0.01 0.01 0.03 -0.04 2.71 2.72 2dmkA4 ASP 69 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.61 2dmkA4 SER 70 H 0.15 0.09 0.04 -0.55 8.46 8.19 2dmkA4 SER 70 HA 0.01 0.16 0.65 -0.75 4.49 4.56 2dmkA4 SER 70 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.94 2dmkA4 SER 70 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.96 2dmkA4 TRP 71 H 0.41 -0.06 -0.10 -0.55 7.97 7.66 2dmkA4 TRP 71 HA -0.12 -0.02 0.29 -0.75 4.62 4.01 2dmkA4 TRP 71 HB2 -0.05 0.05 -0.09 -0.04 3.23 3.10 2dmkA4 TRP 71 HB3 -0.07 0.05 -0.13 -0.04 3.23 3.04 2dmkA4 TRP 71 HD1 -0.03 -0.06 0.06 -0.04 7.22 7.15 2dmkA4 TRP 71 HE1 0.04 0.02 -0.26 -0.04 10.20 9.96 2dmkA4 TRP 71 HE3 -0.02 0.01 -0.29 -0.04 7.59 7.26 2dmkA4 TRP 71 HZ2 0.03 -0.05 -0.10 -0.04 7.44 7.28 2dmkA4 TRP 71 HZ3 0.03 0.06 -0.28 -0.04 7.13 6.90 2dmkA4 TRP 71 HH2 0.03 -0.06 -0.16 -0.04 7.19 6.96 2dmkA4 MET 72 H -0.26 0.40 0.30 -0.55 8.47 8.37 2dmkA4 MET 72 HA -0.11 0.20 0.96 -0.75 4.52 4.82 2dmkA4 MET 72 HB2 -1.32 0.11 0.23 -0.04 2.15 1.13 2dmkA4 MET 72 HB3 -0.68 -0.02 0.01 -0.04 2.03 1.30 2dmkA4 MET 72 HG2 -0.07 -0.01 0.09 -0.04 2.63 2.59 2dmkA4 MET 72 HG3 -0.16 0.17 -0.02 -0.04 2.56 2.51 2dmkA4 MET 72 HE3 -0.11 -0.02 0.01 -0.04 2.10 1.94 2dmkA4 ILE 73 H -0.01 0.21 0.24 -0.55 8.25 8.14 2dmkA4 ILE 73 HA 0.06 0.45 1.13 -0.75 4.18 5.07 2dmkA4 ILE 73 HB 0.02 -0.01 0.06 -0.04 1.89 1.92 2dmkA4 ILE 73 HG12 0.01 -0.03 -0.11 -0.04 1.49 1.31 2dmkA4 ILE 73 HG13 0.05 0.09 -0.29 -0.04 1.21 1.03 2dmkA4 ILE 73 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.80 2dmkA4 ILE 73 HD13 0.03 0.02 -0.27 -0.04 0.88 0.62 2dmkA4 VAL 74 H 0.02 0.27 0.20 -0.55 8.24 8.19 2dmkA4 VAL 74 HA 0.03 0.21 0.93 -0.75 4.13 4.54 2dmkA4 VAL 74 HB -0.25 -0.10 0.15 -0.04 2.12 1.88 2dmkA4 VAL 74 HG13 -0.29 0.04 -0.07 -0.04 0.97 0.61 2dmkA4 VAL 74 HG23 0.14 0.00 -0.29 -0.04 0.95 0.77 2dmkA4 PRO 75 HA -0.01 0.11 0.47 -0.51 4.44 4.50 2dmkA4 PRO 75 HB2 0.01 -0.02 0.10 -0.04 2.28 2.33 2dmkA4 PRO 75 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2dmkA4 PRO 75 HG2 0.03 0.05 -0.03 -0.04 2.03 2.03 2dmkA4 PRO 75 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 2dmkA4 PRO 75 HD2 0.03 0.16 0.15 -0.04 3.68 3.98 2dmkA4 PRO 75 HD3 0.02 0.11 -0.13 -0.04 3.65 3.61 2dmkA4 ASN 76 H 0.02 0.11 0.15 -0.55 8.53 8.27 2dmkA4 ASN 76 HA 0.04 0.02 0.34 -0.75 4.76 4.40 2dmkA4 ASN 76 HB2 0.06 0.25 -0.00 -0.04 2.88 3.15 2dmkA4 ASN 76 HB3 0.06 -0.03 0.20 -0.04 2.79 2.98 2dmkA4 ASN 76 HD21 0.04 0.09 -0.32 -0.04 7.03 6.80 2dmkA4 ASN 76 HD22 0.03 0.00 -0.08 -0.04 7.74 7.65 2dmkA4 ILE 77 H 0.05 0.17 0.02 -0.55 8.25 7.95 2dmkA4 ILE 77 HA 0.18 0.15 0.94 -0.75 4.18 4.70 2dmkA4 ILE 77 HB 0.07 0.11 0.00 -0.04 1.89 2.03 2dmkA4 ILE 77 HG12 0.08 0.02 -0.24 -0.04 1.49 1.31 2dmkA4 ILE 77 HG13 -0.01 0.06 -0.23 -0.04 1.21 0.99 2dmkA4 ILE 77 HG23 0.29 -0.08 -0.18 -0.04 0.93 0.92 2dmkA4 ILE 77 HD13 -0.21 -0.12 -0.07 -0.04 0.88 0.44 2dmkA4 LYS 78 H 0.15 0.22 0.06 -0.55 8.42 8.30 2dmkA4 LYS 78 HA 0.20 0.21 0.89 -0.75 4.32 4.86 2dmkA4 LYS 78 HB2 0.06 -0.01 0.10 -0.04 1.87 1.97 2dmkA4 LYS 78 HB3 0.06 0.05 0.18 -0.04 1.79 2.04 2dmkA4 LYS 78 HG2 0.06 0.05 -0.33 -0.04 1.46 1.20 2dmkA4 LYS 78 HG3 0.06 -0.01 -0.20 -0.04 1.46 1.26 2dmkA4 LYS 78 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 2dmkA4 LYS 78 HD3 0.01 0.10 0.04 -0.04 1.68 1.79 2dmkA4 LYS 78 HE2 0.01 0.23 0.09 -0.04 2.99 3.27 2dmkA4 LYS 78 HE3 0.02 -0.09 -0.03 -0.04 2.99 2.85 2dmkA4 GLN 79 H 0.28 0.11 -0.11 -0.55 8.47 8.20 2dmkA4 GLN 79 HA -0.04 0.26 0.89 -0.75 4.36 4.72 2dmkA4 GLN 79 HB2 -0.37 -0.07 0.17 -0.04 2.15 1.84 2dmkA4 GLN 79 HB3 -0.04 0.07 -0.04 -0.04 2.02 1.97 2dmkA4 GLN 79 HG2 0.25 -0.11 -0.04 -0.04 2.40 2.46 2dmkA4 GLN 79 HG3 0.03 -0.20 -0.34 -0.04 2.39 1.84 2dmkA4 GLN 79 HE21 0.45 -0.10 -0.10 -0.04 6.97 7.18 2dmkA4 GLN 79 HE22 -0.01 -0.05 0.11 -0.04 7.69 7.70 2dmkA4 ASN 80 H -0.63 0.19 0.13 -0.55 8.53 7.68 2dmkA4 ASN 80 HA -0.77 0.21 0.80 -0.75 4.76 4.25 2dmkA4 ASN 80 HB2 -0.44 -0.01 0.09 -0.04 2.88 2.48 2dmkA4 ASN 80 HB3 -0.43 0.12 0.25 -0.04 2.79 2.68 2dmkA4 ASN 80 HD21 -0.06 0.08 0.08 -0.04 7.03 7.10 2dmkA4 ASN 80 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.68 2dmkA4 HIS 81 H -0.85 0.05 -0.33 -0.55 8.41 6.74 2dmkA4 HIS 81 HA -1.40 0.34 0.53 -0.75 4.63 3.36 2dmkA4 HIS 81 HB2 -0.76 -0.02 -0.20 -0.04 3.26 2.25 2dmkA4 HIS 81 HB3 -1.35 0.13 -0.01 -0.04 3.20 1.93 2dmkA4 HIS 81 HD2 -0.24 0.01 0.01 -0.04 6.97 6.70 2dmkA4 HIS 81 HE1 -0.16 0.03 -0.04 -0.04 7.75 7.54 2dmkA4 TYR 82 H 0.00 0.35 0.12 -0.55 8.29 8.21 2dmkA4 TYR 82 HA 0.08 0.16 0.95 -0.75 4.56 5.00 2dmkA4 TYR 82 HB2 0.43 -0.02 -0.12 -0.04 3.06 3.31 2dmkA4 TYR 82 HB3 0.42 -0.02 0.05 -0.04 2.98 3.38 2dmkA4 TYR 82 HD2 0.14 -0.07 -0.36 -0.04 7.15 6.81 2dmkA4 TYR 82 HE2 0.07 -0.01 -0.11 -0.04 6.85 6.75 2dmkA4 THR 83 H -0.32 0.17 0.08 -0.55 8.28 7.66 2dmkA4 THR 83 HA -0.03 0.15 0.61 -0.75 4.39 4.37 2dmkA4 THR 83 HB -0.05 0.00 0.10 -0.04 4.32 4.33 2dmkA4 THR 83 HG23 -0.03 0.01 -0.26 -0.04 1.22 0.89 2dmkA4 VAL 84 H 0.05 0.70 0.36 -0.55 8.24 8.79 2dmkA4 VAL 84 HA 0.27 0.11 0.66 -0.75 4.13 4.41 2dmkA4 VAL 84 HB 0.02 -0.03 0.13 -0.04 2.12 2.20 2dmkA4 VAL 84 HG13 -0.45 -0.00 -0.26 -0.04 0.97 0.22 2dmkA4 VAL 84 HG23 0.18 0.01 -0.10 -0.04 0.95 0.99 2dmkA4 HIS 85 H 0.19 0.21 0.18 -0.55 8.41 8.45 2dmkA4 HIS 85 HA -0.04 0.25 1.01 -0.75 4.63 5.09 2dmkA4 HIS 85 HB2 0.01 0.01 0.09 -0.04 3.26 3.33 2dmkA4 HIS 85 HB3 0.00 -0.01 0.05 -0.04 3.20 3.21 2dmkA4 HIS 85 HD2 -0.08 0.17 -0.52 -0.04 6.97 6.50 2dmkA4 HIS 85 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.60 2dmkA4 GLY 86 H 0.02 0.30 0.23 -0.55 8.43 8.44 2dmkA4 GLY 86 HA2 0.06 0.01 0.35 -0.51 4.01 3.92 2dmkA4 GLY 86 HA3 0.08 0.14 0.73 -0.51 4.01 4.46 2dmkA4 LEU 87 H -0.03 0.13 0.10 -0.55 8.37 8.03 2dmkA4 LEU 87 HA 0.06 0.20 0.82 -0.75 4.35 4.68 2dmkA4 LEU 87 HB2 -0.23 -0.00 -0.23 -0.04 1.64 1.14 2dmkA4 LEU 87 HB3 -0.73 -0.01 -0.02 -0.04 1.64 0.84 2dmkA4 LEU 87 HG -0.19 -0.08 -0.73 -0.04 1.64 0.60 2dmkA4 LEU 87 HD13 -0.30 -0.02 -0.32 -0.04 0.93 0.25 2dmkA4 LEU 87 HD23 -0.38 0.01 -0.25 -0.04 0.89 0.23 2dmkA4 GLN 88 H 0.31 0.09 0.08 -0.55 8.47 8.41 2dmkA4 GLN 88 HA 0.09 0.11 0.73 -0.75 4.36 4.54 2dmkA4 GLN 88 HB2 0.22 -0.01 -0.02 -0.04 2.15 2.30 2dmkA4 GLN 88 HB3 0.10 0.03 0.05 -0.04 2.02 2.16 2dmkA4 GLN 88 HG2 0.21 -0.05 -0.05 -0.04 2.40 2.47 2dmkA4 GLN 88 HG3 0.09 0.00 -0.02 -0.04 2.39 2.42 2dmkA4 GLN 88 HE21 0.10 0.02 -0.14 -0.04 6.97 6.90 2dmkA4 GLN 88 HE22 0.06 0.00 -0.11 -0.04 7.69 7.60 2dmkA4 SER 89 H 0.07 0.03 0.11 -0.55 8.46 8.13 2dmkA4 SER 89 HA 0.06 0.34 0.59 -0.75 4.49 4.72 2dmkA4 SER 89 HB2 0.04 0.01 -0.01 -0.04 3.95 3.95 2dmkA4 SER 89 HB3 0.05 -0.01 0.02 -0.04 3.93 3.95 2dmkA4 GLY 90 H 0.05 0.30 -0.20 -0.55 8.43 8.03 2dmkA4 GLY 90 HA2 0.05 0.14 0.16 -0.51 4.01 3.85 2dmkA4 GLY 90 HA3 0.04 -0.03 0.23 -0.51 4.01 3.73 2dmkA4 THR 91 H 0.12 0.08 -0.15 -0.55 8.28 7.78 2dmkA4 THR 91 HA 0.06 0.12 0.77 -0.75 4.39 4.58 2dmkA4 THR 91 HB 0.26 0.02 -0.21 -0.04 4.32 4.35 2dmkA4 THR 91 HG23 -0.09 0.03 -0.05 -0.04 1.22 1.07 2dmkA4 ARG 92 H 0.04 0.16 0.19 -0.55 8.46 8.29 2dmkA4 ARG 92 HA 0.08 0.35 0.78 -0.75 4.34 4.80 2dmkA4 ARG 92 HB2 0.11 0.12 0.25 -0.04 1.90 2.34 2dmkA4 ARG 92 HB3 -0.02 -0.06 0.04 -0.04 1.80 1.72 2dmkA4 ARG 92 HG2 -0.02 0.09 -0.01 -0.04 1.67 1.69 2dmkA4 ARG 92 HG3 0.03 -0.04 0.01 -0.04 1.67 1.64 2dmkA4 ARG 92 HD2 0.05 0.00 -0.02 -0.04 3.22 3.21 2dmkA4 ARG 92 HD3 -0.25 -0.02 -0.04 -0.04 3.22 2.87 2dmkA4 TYR 93 H 0.19 0.68 0.34 -0.55 8.29 8.95 2dmkA4 TYR 93 HA -0.04 0.14 0.96 -0.75 4.56 4.86 2dmkA4 TYR 93 HB2 0.19 0.01 -0.05 -0.04 3.06 3.17 2dmkA4 TYR 93 HB3 -0.01 0.02 -0.13 -0.04 2.98 2.82 2dmkA4 TYR 93 HD2 -0.03 0.08 -0.30 -0.04 7.15 6.87 2dmkA4 TYR 93 HE2 0.06 0.05 -0.10 -0.04 6.85 6.82 2dmkA4 ILE 94 H -0.14 0.43 0.23 -0.55 8.25 8.23 2dmkA4 ILE 94 HA 0.13 0.19 0.69 -0.75 4.18 4.43 2dmkA4 ILE 94 HB -0.07 0.05 0.06 -0.04 1.89 1.88 2dmkA4 ILE 94 HG12 -0.04 -0.03 -0.14 -0.04 1.49 1.24 2dmkA4 ILE 94 HG13 0.06 -0.01 -0.06 -0.04 1.21 1.15 2dmkA4 ILE 94 HG23 0.33 0.00 -0.25 -0.04 0.93 0.97 2dmkA4 ILE 94 HD13 0.29 0.00 -0.07 -0.04 0.88 1.06 2dmkA4 PHE 95 H 0.32 0.32 0.21 -0.55 8.34 8.64 2dmkA4 PHE 95 HA 0.28 0.47 1.05 -0.75 4.62 5.67 2dmkA4 PHE 95 HB2 0.17 0.04 0.10 -0.04 3.15 3.42 2dmkA4 PHE 95 HB3 0.21 -0.08 -0.05 -0.04 3.06 3.10 2dmkA4 PHE 95 HD2 0.19 0.08 -0.17 -0.04 7.28 7.34 2dmkA4 PHE 95 HE2 0.08 0.00 -0.16 -0.04 7.38 7.27 2dmkA4 PHE 95 HZ -0.07 -0.02 -0.16 -0.04 7.32 7.03 2dmkA4 ILE 96 H 0.34 0.47 0.22 -0.55 8.25 8.73 2dmkA4 ILE 96 HA 0.17 0.19 0.80 -0.75 4.18 4.60 2dmkA4 ILE 96 HB 0.17 -0.01 0.05 -0.04 1.89 2.05 2dmkA4 ILE 96 HG12 0.10 0.16 -0.36 -0.04 1.49 1.35 2dmkA4 ILE 96 HG13 0.25 -0.12 -0.63 -0.04 1.21 0.67 2dmkA4 ILE 96 HG23 0.04 0.04 -0.25 -0.04 0.93 0.72 2dmkA4 ILE 96 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66 2dmkA4 VAL 97 H 0.10 0.17 0.05 -0.55 8.24 8.01 2dmkA4 VAL 97 HA -0.10 0.28 0.78 -0.75 4.13 4.33 2dmkA4 VAL 97 HB -0.04 -0.06 0.11 -0.04 2.12 2.09 2dmkA4 VAL 97 HG13 -0.55 0.02 -0.17 -0.04 0.97 0.23 2dmkA4 VAL 97 HG23 -0.23 -0.01 -0.10 -0.04 0.95 0.57 2dmkA4 LYS 98 H -0.06 0.37 0.18 -0.55 8.42 8.36 2dmkA4 LYS 98 HA -0.00 0.37 1.05 -0.75 4.32 4.99 2dmkA4 LYS 98 HB2 -0.01 -0.01 -0.12 -0.04 1.87 1.68 2dmkA4 LYS 98 HB3 -0.03 -0.04 0.05 -0.04 1.79 1.74 2dmkA4 LYS 98 HG2 -0.04 -0.02 -0.33 -0.04 1.46 1.03 2dmkA4 LYS 98 HG3 -0.02 0.00 -0.39 -0.04 1.46 1.01 2dmkA4 LYS 98 HD2 -0.04 -0.02 -0.23 -0.04 1.69 1.35 2dmkA4 LYS 98 HD3 -0.04 0.00 -0.18 -0.04 1.68 1.42 2dmkA4 LYS 98 HE2 -0.04 -0.01 -0.11 -0.04 2.99 2.79 2dmkA4 LYS 98 HE3 -0.04 -0.00 -0.13 -0.04 2.99 2.77 2dmkA4 ALA 99 H 0.01 0.42 0.24 -0.55 8.40 8.52 2dmkA4 ALA 99 HA -0.19 0.03 0.63 -0.75 4.34 4.06 2dmkA4 ALA 99 HB3 -0.05 0.01 0.06 -0.04 1.41 1.38 2dmkA4 ILE 100 H -0.20 0.43 0.39 -0.55 8.25 8.32 2dmkA4 ILE 100 HA -0.07 0.29 1.15 -0.75 4.18 4.80 2dmkA4 ILE 100 HB -0.08 0.01 0.11 -0.04 1.89 1.88 2dmkA4 ILE 100 HG12 -0.05 -0.01 -0.13 -0.04 1.49 1.26 2dmkA4 ILE 100 HG13 -0.07 0.04 -0.31 -0.04 1.21 0.83 2dmkA4 ILE 100 HG23 -0.04 0.00 -0.08 -0.04 0.93 0.77 2dmkA4 ILE 100 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.65 2dmkA4 ASN 101 H -0.05 0.91 0.39 -0.55 8.53 9.24 2dmkA4 ASN 101 HA -0.06 -0.01 0.84 -0.75 4.76 4.78 2dmkA4 ASN 101 HB2 -0.04 0.00 0.03 -0.04 2.88 2.83 2dmkA4 ASN 101 HB3 -0.07 0.03 -0.23 -0.04 2.79 2.47 2dmkA4 ASN 101 HD21 -0.01 0.04 -0.15 -0.04 7.03 6.87 2dmkA4 ASN 101 HD22 0.01 0.10 -0.29 -0.04 7.74 7.52 2dmkA4 GLN 102 H -0.02 0.18 0.15 -0.55 8.47 8.23 2dmkA4 GLN 102 HA -0.02 0.09 0.37 -0.75 4.36 4.05 2dmkA4 GLN 102 HB2 -0.01 0.05 0.03 -0.04 2.15 2.18 2dmkA4 GLN 102 HB3 -0.01 0.02 0.14 -0.04 2.02 2.12 2dmkA4 GLN 102 HG2 -0.01 -0.05 0.12 -0.04 2.40 2.41 2dmkA4 GLN 102 HG3 -0.01 0.04 -0.03 -0.04 2.39 2.35 2dmkA4 GLN 102 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 2dmkA4 GLN 102 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 2dmkA4 ALA 103 H -0.01 -0.10 -0.37 -0.55 8.40 7.38 2dmkA4 ALA 103 HA 0.01 0.07 0.48 -0.75 4.34 4.14 2dmkA4 ALA 103 HB3 0.02 0.02 -0.11 -0.04 1.41 1.30 2dmkA4 GLY 104 H -0.01 -0.05 -0.12 -0.55 8.43 7.70 2dmkA4 GLY 104 HA2 -0.02 0.10 0.33 -0.51 4.01 3.91 2dmkA4 GLY 104 HA3 -0.01 0.04 0.51 -0.51 4.01 4.04 2dmkA4 SER 105 H -0.02 0.25 0.22 -0.55 8.46 8.37 2dmkA4 SER 105 HA -0.03 0.42 0.94 -0.75 4.49 5.07 2dmkA4 SER 105 HB2 -0.03 -0.01 -0.09 -0.04 3.95 3.78 2dmkA4 SER 105 HB3 -0.03 0.02 -0.17 -0.04 3.93 3.71 2dmkA4 ARG 106 H -0.02 0.43 0.14 -0.55 8.46 8.46 2dmkA4 ARG 106 HA 0.00 0.11 0.86 -0.75 4.34 4.56 2dmkA4 ARG 106 HB2 0.02 0.05 -0.16 -0.04 1.90 1.77 2dmkA4 ARG 106 HB3 0.02 -0.02 0.03 -0.04 1.80 1.79 2dmkA4 ARG 106 HG2 0.04 0.01 -0.06 -0.04 1.67 1.62 2dmkA4 ARG 106 HG3 0.03 0.00 -0.30 -0.04 1.67 1.36 2dmkA4 ARG 106 HD2 0.01 -0.04 0.10 -0.04 3.22 3.25 2dmkA4 ARG 106 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2dmkA4 ASN 107 H 0.00 0.16 0.08 -0.55 8.53 8.23 2dmkA4 ASN 107 HA 0.01 0.05 0.63 -0.75 4.76 4.70 2dmkA4 ASN 107 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.80 2dmkA4 ASN 107 HB3 0.01 -0.04 0.12 -0.04 2.79 2.84 2dmkA4 ASN 107 HD21 0.07 0.03 -0.23 -0.04 7.03 6.86 2dmkA4 ASN 107 HD22 0.05 -0.14 -0.27 -0.04 7.74 7.34 2dmkA4 SER 108 H 0.04 0.28 0.13 -0.55 8.46 8.36 2dmkA4 SER 108 HA 0.05 0.08 0.52 -0.75 4.49 4.40 2dmkA4 SER 108 HB2 0.06 0.13 0.24 -0.04 3.95 4.34 2dmkA4 SER 108 HB3 0.08 -0.10 0.10 -0.04 3.93 3.97 2dmkA4 GLU 109 H 0.06 0.09 0.18 -0.55 8.60 8.39 2dmkA4 GLU 109 HA 0.05 0.11 0.46 -0.75 4.29 4.17 2dmkA4 GLU 109 HB2 0.05 -0.06 0.13 -0.04 2.09 2.17 2dmkA4 GLU 109 HB3 0.04 0.08 0.06 -0.04 1.99 2.12 2dmkA4 GLU 109 HG2 0.05 0.03 0.06 -0.04 2.34 2.43 2dmkA4 GLU 109 HG3 0.05 -0.02 0.10 -0.04 2.34 2.43 2dmkA4 PRO 110 HA 0.14 0.14 0.42 -0.51 4.44 4.63 2dmkA4 PRO 110 HB2 0.07 -0.04 -0.04 -0.04 2.28 2.23 2dmkA4 PRO 110 HB3 0.16 0.05 0.03 -0.04 2.02 2.22 2dmkA4 PRO 110 HG2 -0.03 -0.01 0.15 -0.04 2.03 2.10 2dmkA4 PRO 110 HG3 0.12 0.02 0.07 -0.04 2.03 2.21 2dmkA4 PRO 110 HD2 0.04 0.05 0.23 -0.04 3.68 3.96 2dmkA4 PRO 110 HD3 0.03 0.20 0.19 -0.04 3.65 4.03 2dmkA4 THR 111 H 0.19 0.63 0.35 -0.55 8.28 8.90 2dmkA4 THR 111 HA 0.06 0.15 0.97 -0.75 4.39 4.82 2dmkA4 THR 111 HB 0.21 0.01 0.26 -0.04 4.32 4.76 2dmkA4 THR 111 HG23 0.09 -0.01 -0.11 -0.04 1.22 1.15 2dmkA4 ARG 112 H -0.01 0.19 0.10 -0.55 8.46 8.19 2dmkA4 ARG 112 HA 0.05 0.07 0.51 -0.75 4.34 4.21 2dmkA4 ARG 112 HB2 -0.12 0.01 0.06 -0.04 1.90 1.81 2dmkA4 ARG 112 HB3 -0.18 0.01 -0.01 -0.04 1.80 1.57 2dmkA4 ARG 112 HG2 -0.17 -0.05 -0.11 -0.04 1.67 1.30 2dmkA4 ARG 112 HG3 -0.20 0.06 0.02 -0.04 1.67 1.51 2dmkA4 ARG 112 HD2 -0.52 0.01 -0.03 -0.04 3.22 2.64 2dmkA4 ARG 112 HD3 -0.81 -0.02 -0.05 -0.04 3.22 2.29 2dmkA4 LEU 113 H 0.15 0.34 0.29 -0.55 8.37 8.60 2dmkA4 LEU 113 HA 0.06 0.18 0.82 -0.75 4.35 4.66 2dmkA4 LEU 113 HB2 0.32 0.05 0.02 -0.04 1.64 1.99 2dmkA4 LEU 113 HB3 0.09 -0.05 0.04 -0.04 1.64 1.68 2dmkA4 LEU 113 HG 0.21 0.09 -0.54 -0.04 1.64 1.35 2dmkA4 LEU 113 HD13 -0.12 -0.02 -0.16 -0.04 0.93 0.59 2dmkA4 LEU 113 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2dmkA4 LYS 114 H 0.06 0.25 0.14 -0.55 8.42 8.31 2dmkA4 LYS 114 HA 0.11 0.26 0.84 -0.75 4.32 4.78 2dmkA4 LYS 114 HB2 0.02 -0.03 -0.01 -0.04 1.87 1.81 2dmkA4 LYS 114 HB3 0.04 0.11 -0.07 -0.04 1.79 1.82 2dmkA4 LYS 114 HG2 0.05 0.03 -0.15 -0.04 1.46 1.35 2dmkA4 LYS 114 HG3 0.01 -0.04 -0.33 -0.04 1.46 1.06 2dmkA4 LYS 114 HD2 0.01 -0.03 -0.11 -0.04 1.69 1.52 2dmkA4 LYS 114 HD3 0.01 0.01 -0.09 -0.04 1.68 1.56 2dmkA4 LYS 114 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.86 2dmkA4 LYS 114 HE3 0.04 0.05 -0.17 -0.04 2.99 2.86 2dmkA4 THR 115 H 0.11 0.23 0.16 -0.55 8.28 8.23 2dmkA4 THR 115 HA 0.00 0.07 0.55 -0.75 4.39 4.25 2dmkA4 THR 115 HB 0.00 0.12 0.14 -0.04 4.32 4.54 2dmkA4 THR 115 HG23 -0.03 0.05 -0.02 -0.04 1.22 1.18 2dmkA4 ASN 116 H -0.00 0.18 -0.15 -0.55 8.53 8.01 2dmkA4 ASN 116 HA 0.01 0.19 0.89 -0.75 4.76 5.10 2dmkA4 ASN 116 HB2 0.01 -0.07 0.13 -0.04 2.88 2.91 2dmkA4 ASN 116 HB3 -0.00 0.08 -0.03 -0.04 2.79 2.80 2dmkA4 ASN 116 HD21 -0.01 0.13 0.07 -0.04 7.03 7.17 2dmkA4 ASN 116 HD22 -0.01 -0.18 0.15 -0.04 7.74 7.67 2dmkA4 SER 117 H 0.01 0.09 0.13 -0.55 8.46 8.15 2dmkA4 SER 117 HA 0.01 0.02 0.34 -0.75 4.49 4.11 2dmkA4 SER 117 HB2 -0.02 -0.01 0.16 -0.04 3.95 4.04 2dmkA4 SER 117 HB3 -0.04 0.08 0.04 -0.04 3.93 3.97 2dmkA4 GLN 118 H -0.02 0.05 0.17 -0.55 8.47 8.13 2dmkA4 GLN 118 HA 0.02 0.08 0.58 -0.75 4.36 4.29 2dmkA4 GLN 118 HB2 -0.03 -0.06 0.16 -0.04 2.15 2.17 2dmkA4 GLN 118 HB3 -0.05 0.12 0.03 -0.04 2.02 2.09 2dmkA4 GLN 118 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 2dmkA4 GLN 118 HG3 -0.00 -0.01 0.04 -0.04 2.39 2.38 2dmkA4 GLN 118 HE21 0.06 0.02 -0.07 -0.04 6.97 6.93 2dmkA4 GLN 118 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.65 2dmkA4 PRO 119 HA -0.12 0.08 0.38 -0.51 4.44 4.26 2dmkA4 PRO 119 HB2 -0.12 0.08 0.09 -0.04 2.28 2.29 2dmkA4 PRO 119 HB3 -0.43 -0.00 0.13 -0.04 2.02 1.67 2dmkA4 PRO 119 HG2 -0.15 0.08 -0.07 -0.04 2.03 1.85 2dmkA4 PRO 119 HG3 -0.47 0.01 0.06 -0.04 2.03 1.59 2dmkA4 PRO 119 HD2 -0.09 0.08 0.18 -0.04 3.68 3.81 2dmkA4 PRO 119 HD3 -0.21 0.08 0.22 -0.04 3.65 3.69 2dmkA4 PHE 120 H 0.14 0.08 0.12 -0.55 8.34 8.13 2dmkA4 PHE 120 HA -0.03 0.04 0.52 -0.75 4.62 4.40 2dmkA4 PHE 120 HB2 -0.04 -0.05 0.16 -0.04 3.15 3.19 2dmkA4 PHE 120 HB3 -0.03 0.11 -0.03 -0.04 3.06 3.07 2dmkA4 PHE 120 HD2 -0.02 0.01 0.05 -0.04 7.28 7.27 2dmkA4 PHE 120 HE2 -0.01 -0.00 0.01 -0.04 7.38 7.33 2dmkA4 PHE 120 HZ -0.01 -0.01 0.00 -0.04 7.32 7.27 2dmkA4 LYS 121 H 0.03 0.09 0.20 -0.55 8.42 8.19 2dmkA4 LYS 121 HA 0.02 0.07 0.43 -0.75 4.32 4.09 2dmkA4 LYS 121 HB2 0.02 -0.01 0.01 -0.04 1.87 1.85 2dmkA4 LYS 121 HB3 -0.00 0.03 0.10 -0.04 1.79 1.88 2dmkA4 LYS 121 HG2 0.06 -0.06 0.16 -0.04 1.46 1.58 2dmkA4 LYS 121 HG3 0.04 -0.00 -0.06 -0.04 1.46 1.40 2dmkA4 LYS 121 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 2dmkA4 LYS 121 HD3 -0.02 0.03 0.05 -0.04 1.68 1.70 2dmkA4 LYS 121 HE2 -0.00 -0.00 0.05 -0.04 2.99 2.99 2dmkA4 LYS 121 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98 2dmkA4 SER 122 H 0.02 0.21 0.16 -0.55 8.46 8.31 2dmkA4 SER 122 HA 0.02 -0.00 0.41 -0.75 4.49 4.17 2dmkA4 SER 122 HB2 0.04 0.18 -0.29 -0.04 3.95 3.84 2dmkA4 SER 122 HB3 0.02 -0.01 -0.08 -0.04 3.93 3.82 2dmkA4 GLY 123 H 0.01 0.15 0.00 -0.55 8.43 8.04 2dmkA4 GLY 123 HA2 0.01 0.18 0.83 -0.51 4.01 4.51 2dmkA4 GLY 123 HA3 0.01 0.02 0.38 -0.51 4.01 3.91 2dmkA4 PRO 124 HA 0.00 0.06 0.48 -0.51 4.44 4.47 2dmkA4 PRO 124 HB2 0.00 0.10 -0.04 -0.04 2.28 2.30 2dmkA4 PRO 124 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 2dmkA4 PRO 124 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 2dmkA4 PRO 124 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2dmkA4 PRO 124 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 2dmkA4 PRO 124 HD3 0.01 0.14 0.17 -0.04 3.65 3.92 2dmkA4 SER 125 H 0.00 0.13 0.19 -0.55 8.46 8.23 2dmkA4 SER 125 HA -0.00 0.16 0.86 -0.75 4.49 4.75 2dmkA4 SER 125 HB2 -0.00 -0.07 0.13 -0.04 3.95 3.97 2dmkA4 SER 125 HB3 -0.00 0.04 0.03 -0.04 3.93 3.96 2dmkA4 SER 126 H -0.00 0.08 0.13 -0.55 8.46 8.12 2dmkA4 SER 126 HA -0.00 0.01 0.32 -0.75 4.49 4.07 2dmkA4 SER 126 HB2 -0.00 0.02 0.13 -0.04 3.95 4.06 2dmkA4 SER 126 HB3 -0.00 0.01 0.07 -0.04 3.93 3.97 2dmkA4 GLY 127 H -0.00 0.06 0.08 -0.55 8.43 8.02 2dmkA4 GLY 127 HA2 -0.00 0.03 0.15 -0.51 4.01 3.68 2dmkA4 GLY 127 HA3 -0.00 0.25 0.57 -0.51 4.01 4.32