============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 12 1.000 -2.712 9.974 -4.968 -99.200 -91.000 TRP 28 1.040 3.028 2.796 -3.016 -99.200 -91.000 TRP6 28 1.020 3.703 0.589 -2.527 -99.200 -91.000 TYR 39 0.840 7.772 11.535 0.212 -99.200 -91.000 TYR 41 0.840 7.052 4.794 -1.000 -99.200 -91.000 HIS 44 0.900 1.138 -5.868 9.069 -99.200 -91.000 PHE 71 1.000 -9.058 -10.275 2.994 -99.200 -91.000 TYR 72 0.840 -1.881 -13.390 2.000 -99.200 -91.000 PHE 89 1.000 -5.078 -0.927 5.865 -99.200 -91.000 HIS 93 0.900 -10.226 -11.057 -2.464 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dleA4 GLY 1 HA2 0.01 -0.04 0.14 -0.51 4.01 3.60 2dleA4 GLY 1 HA3 0.00 -0.05 0.19 -0.51 4.01 3.65 2dleA4 SER 2 H 0.01 0.18 0.14 -0.55 8.46 8.24 2dleA4 SER 2 HA 0.00 0.15 0.66 -0.75 4.49 4.54 2dleA4 SER 2 HB2 0.01 -0.01 0.15 -0.04 3.95 4.05 2dleA4 SER 2 HB3 0.01 0.08 -0.19 -0.04 3.93 3.78 2dleA4 SER 3 H 0.00 0.16 0.16 -0.55 8.46 8.23 2dleA4 SER 3 HA 0.01 0.20 0.88 -0.75 4.49 4.82 2dleA4 SER 3 HB2 0.00 -0.03 0.10 -0.04 3.95 3.99 2dleA4 SER 3 HB3 0.00 0.04 -0.06 -0.04 3.93 3.87 2dleA4 GLY 4 H 0.00 0.17 -0.02 -0.55 8.43 8.04 2dleA4 GLY 4 HA2 0.00 0.11 0.40 -0.51 4.01 4.01 2dleA4 GLY 4 HA3 0.01 -0.01 0.40 -0.51 4.01 3.89 2dleA4 SER 5 H 0.01 0.08 0.13 -0.55 8.46 8.13 2dleA4 SER 5 HA 0.00 0.24 1.00 -0.75 4.49 4.98 2dleA4 SER 5 HB2 0.00 -0.03 0.15 -0.04 3.95 4.03 2dleA4 SER 5 HB3 -0.00 0.03 0.01 -0.04 3.93 3.93 2dleA4 SER 6 H 0.01 0.15 0.22 -0.55 8.46 8.29 2dleA4 SER 6 HA 0.01 0.10 0.44 -0.75 4.49 4.28 2dleA4 SER 6 HB2 0.00 -0.04 -0.17 -0.04 3.95 3.71 2dleA4 SER 6 HB3 0.02 -0.05 0.02 -0.04 3.93 3.87 2dleA4 GLY 7 H 0.02 0.19 0.02 -0.55 8.43 8.11 2dleA4 GLY 7 HA2 0.04 0.14 0.56 -0.51 4.01 4.24 2dleA4 GLY 7 HA3 0.03 0.05 0.35 -0.51 4.01 3.93 2dleA4 ALA 8 H 0.05 0.23 0.03 -0.55 8.40 8.15 2dleA4 ALA 8 HA 0.04 0.13 0.82 -0.75 4.34 4.58 2dleA4 ALA 8 HB3 0.03 0.01 -0.04 -0.04 1.41 1.37 2dleA4 ILE 9 H 0.06 0.13 0.06 -0.55 8.25 7.95 2dleA4 ILE 9 HA 0.18 0.02 0.35 -0.75 4.18 3.97 2dleA4 ILE 9 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 2dleA4 ILE 9 HG12 0.29 0.04 -0.02 -0.04 1.49 1.76 2dleA4 ILE 9 HG13 0.08 -0.02 0.07 -0.04 1.21 1.30 2dleA4 ILE 9 HG23 0.17 0.01 -0.16 -0.04 0.93 0.90 2dleA4 ILE 9 HD13 -0.33 0.00 -0.04 -0.04 0.88 0.47 2dleA4 GLN 10 H 0.19 0.11 0.25 -0.55 8.47 8.47 2dleA4 GLN 10 HA 0.11 0.14 1.04 -0.75 4.36 4.89 2dleA4 GLN 10 HB2 0.10 0.07 0.02 -0.04 2.15 2.29 2dleA4 GLN 10 HB3 0.16 -0.06 0.18 -0.04 2.02 2.26 2dleA4 GLN 10 HG2 0.23 -0.06 -0.26 -0.04 2.40 2.28 2dleA4 GLN 10 HG3 0.13 0.11 -0.04 -0.04 2.39 2.55 2dleA4 GLN 10 HE21 0.08 0.07 -0.04 -0.04 6.97 7.05 2dleA4 GLN 10 HE22 0.04 -0.02 -0.00 -0.04 7.69 7.66 2dleA4 VAL 11 H 0.09 0.42 0.18 -0.55 8.24 8.38 2dleA4 VAL 11 HA 0.06 0.06 0.71 -0.75 4.13 4.21 2dleA4 VAL 11 HB -0.09 0.09 0.21 -0.04 2.12 2.29 2dleA4 VAL 11 HG13 -0.21 0.01 -0.19 -0.04 0.97 0.53 2dleA4 VAL 11 HG23 -0.02 -0.00 -0.09 -0.04 0.95 0.80 2dleA4 PHE 12 H -0.31 0.70 0.41 -0.55 8.34 8.59 2dleA4 PHE 12 HA 0.06 0.15 0.89 -0.75 4.62 4.97 2dleA4 PHE 12 HB2 0.05 -0.08 0.12 -0.04 3.15 3.21 2dleA4 PHE 12 HB3 0.05 0.05 -0.13 -0.04 3.06 2.99 2dleA4 PHE 12 HD2 0.06 0.06 -0.12 -0.04 7.28 7.23 2dleA4 PHE 12 HE2 0.05 -0.07 -0.05 -0.04 7.38 7.27 2dleA4 PHE 12 HZ 0.04 -0.06 -0.15 -0.04 7.32 7.10 2dleA4 ASP 13 H 0.25 0.18 0.19 -0.55 8.40 8.47 2dleA4 ASP 13 HA 0.14 0.07 0.32 -0.75 4.63 4.39 2dleA4 ASP 13 HB2 0.17 -0.03 -0.28 -0.04 2.71 2.53 2dleA4 ASP 13 HB3 -0.05 -0.01 0.38 -0.04 2.70 2.99 2dleA4 VAL 14 H 0.12 0.01 -0.11 -0.55 8.24 7.71 2dleA4 VAL 14 HA 0.19 0.26 0.68 -0.75 4.13 4.51 2dleA4 VAL 14 HB 0.09 0.03 0.01 -0.04 2.12 2.21 2dleA4 VAL 14 HG13 0.12 0.01 -0.21 -0.04 0.97 0.85 2dleA4 VAL 14 HG23 0.05 -0.04 -0.18 -0.04 0.95 0.74 2dleA4 THR 15 H 0.10 0.65 0.36 -0.55 8.28 8.84 2dleA4 THR 15 HA 0.06 0.12 0.66 -0.75 4.39 4.48 2dleA4 THR 15 HB 0.03 -0.01 -0.12 -0.04 4.32 4.18 2dleA4 THR 15 HG23 0.03 0.00 -0.08 -0.04 1.22 1.13 2dleA4 ALA 16 H 0.04 0.19 0.08 -0.55 8.40 8.17 2dleA4 ALA 16 HA 0.02 0.17 0.95 -0.75 4.34 4.71 2dleA4 ALA 16 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 2dleA4 VAL 17 H -0.02 0.28 0.14 -0.55 8.24 8.09 2dleA4 VAL 17 HA -0.01 0.08 0.40 -0.75 4.13 3.85 2dleA4 VAL 17 HB -0.04 -0.01 -0.02 -0.04 2.12 2.01 2dleA4 VAL 17 HG13 -0.06 0.01 -0.06 -0.04 0.97 0.82 2dleA4 VAL 17 HG23 -0.06 -0.02 -0.05 -0.04 0.95 0.78 2dleA4 ASN 18 H -0.01 0.27 -0.05 -0.55 8.53 8.19 2dleA4 ASN 18 HA -0.00 0.17 0.62 -0.75 4.76 4.80 2dleA4 ASN 18 HB2 -0.01 0.14 -0.09 -0.04 2.88 2.88 2dleA4 ASN 18 HB3 -0.02 -0.10 -0.03 -0.04 2.79 2.60 2dleA4 ASN 18 HD21 -0.00 0.07 0.01 -0.04 7.03 7.06 2dleA4 ASN 18 HD22 -0.00 -0.01 -0.21 -0.04 7.74 7.48 2dleA4 ILE 19 H 0.01 0.25 0.05 -0.55 8.25 8.01 2dleA4 ILE 19 HA 0.00 0.08 1.07 -0.75 4.18 4.57 2dleA4 ILE 19 HB 0.03 0.01 0.15 -0.04 1.89 2.04 2dleA4 ILE 19 HG12 0.02 0.02 -0.15 -0.04 1.49 1.34 2dleA4 ILE 19 HG13 0.02 -0.10 -0.45 -0.04 1.21 0.64 2dleA4 ILE 19 HG23 0.04 0.06 -0.11 -0.04 0.93 0.88 2dleA4 ILE 19 HD13 0.05 0.02 -0.06 -0.04 0.88 0.86 2dleA4 SER 20 H 0.00 0.45 0.30 -0.55 8.46 8.66 2dleA4 SER 20 HA 0.01 0.17 0.77 -0.75 4.49 4.68 2dleA4 SER 20 HB2 -0.00 0.10 -0.03 -0.04 3.95 3.97 2dleA4 SER 20 HB3 0.00 -0.25 0.11 -0.04 3.93 3.76 2dleA4 ALA 21 H 0.01 0.08 0.14 -0.55 8.40 8.09 2dleA4 ALA 21 HA 0.04 0.20 0.51 -0.75 4.34 4.33 2dleA4 ALA 21 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 2dleA4 THR 22 H 0.01 0.03 0.00 -0.55 8.28 7.77 2dleA4 THR 22 HA 0.01 0.47 0.90 -0.75 4.39 5.01 2dleA4 THR 22 HB 0.00 -0.09 0.26 -0.04 4.32 4.45 2dleA4 THR 22 HG23 0.01 0.01 -0.09 -0.04 1.22 1.12 2dleA4 SER 23 H -0.00 0.29 -0.59 -0.55 8.46 7.61 2dleA4 SER 23 HA -0.04 0.47 0.36 -0.75 4.49 4.53 2dleA4 SER 23 HB2 -0.02 -0.04 -0.07 -0.04 3.95 3.78 2dleA4 SER 23 HB3 -0.02 0.18 -0.17 -0.04 3.93 3.88 2dleA4 LEU 24 H -0.04 0.18 0.06 -0.55 8.37 8.02 2dleA4 LEU 24 HA -0.02 0.05 0.62 -0.75 4.35 4.25 2dleA4 LEU 24 HB2 -0.01 0.07 0.17 -0.04 1.64 1.82 2dleA4 LEU 24 HB3 -0.03 0.10 -0.37 -0.04 1.64 1.30 2dleA4 LEU 24 HG -0.07 -0.09 0.03 -0.04 1.64 1.47 2dleA4 LEU 24 HD13 -0.02 0.04 -0.46 -0.04 0.93 0.45 2dleA4 LEU 24 HD23 -0.10 0.01 -0.16 -0.04 0.89 0.60 2dleA4 THR 25 H -0.02 0.62 0.27 -0.55 8.28 8.61 2dleA4 THR 25 HA -0.03 0.07 0.77 -0.75 4.39 4.45 2dleA4 THR 25 HB -0.04 -0.07 0.14 -0.04 4.32 4.30 2dleA4 THR 25 HG23 -0.08 0.03 -0.19 -0.04 1.22 0.94 2dleA4 LEU 26 H -0.01 0.43 0.15 -0.55 8.37 8.39 2dleA4 LEU 26 HA 0.04 0.14 0.92 -0.75 4.35 4.70 2dleA4 LEU 26 HB2 0.10 0.04 -0.01 -0.04 1.64 1.72 2dleA4 LEU 26 HB3 0.36 -0.02 -0.01 -0.04 1.64 1.93 2dleA4 LEU 26 HG 0.24 0.06 -0.05 -0.04 1.64 1.84 2dleA4 LEU 26 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.74 2dleA4 LEU 26 HD23 0.21 -0.00 -0.20 -0.04 0.89 0.85 2dleA4 ILE 27 H 0.05 0.51 0.34 -0.55 8.25 8.61 2dleA4 ILE 27 HA -0.71 0.32 0.98 -0.75 4.18 4.01 2dleA4 ILE 27 HB -0.28 0.01 0.07 -0.04 1.89 1.65 2dleA4 ILE 27 HG12 -0.05 -0.08 -0.00 -0.04 1.49 1.32 2dleA4 ILE 27 HG13 -0.03 -0.06 0.01 -0.04 1.21 1.09 2dleA4 ILE 27 HG23 -0.19 -0.03 -0.39 -0.04 0.93 0.28 2dleA4 ILE 27 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.64 2dleA4 TRP 28 H -0.75 0.41 0.26 -0.55 7.97 7.34 2dleA4 TRP 28 HA -0.12 0.18 0.35 -0.75 4.62 4.28 2dleA4 TRP 28 HB2 -0.15 0.00 -0.16 -0.04 3.23 2.88 2dleA4 TRP 28 HB3 -0.11 0.04 -0.20 -0.04 3.23 2.92 2dleA4 TRP 28 HD1 -0.29 -0.06 -0.40 -0.04 7.22 6.43 2dleA4 TRP 28 HE1 -1.55 -0.00 -0.24 -0.04 10.20 8.37 2dleA4 TRP 28 HE3 -0.11 0.02 -0.51 -0.04 7.59 6.95 2dleA4 TRP 28 HZ2 -0.30 0.17 -0.26 -0.04 7.44 7.01 2dleA4 TRP 28 HZ3 -0.09 -0.05 -0.32 -0.04 7.13 6.63 2dleA4 TRP 28 HH2 -0.07 -0.03 -0.42 -0.04 7.19 6.63 2dleA4 LYS 29 H -0.06 0.57 0.18 -0.55 8.42 8.55 2dleA4 LYS 29 HA -0.19 0.10 0.99 -0.75 4.32 4.46 2dleA4 LYS 29 HB2 -0.16 -0.01 0.05 -0.04 1.87 1.71 2dleA4 LYS 29 HB3 -0.59 0.01 0.07 -0.04 1.79 1.23 2dleA4 LYS 29 HG2 -0.25 0.07 -0.07 -0.04 1.46 1.17 2dleA4 LYS 29 HG3 -0.13 -0.00 0.06 -0.04 1.46 1.35 2dleA4 LYS 29 HD2 0.09 -0.03 -0.06 -0.04 1.69 1.65 2dleA4 LYS 29 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.66 2dleA4 LYS 29 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.93 2dleA4 LYS 29 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.97 2dleA4 VAL 30 H -0.13 0.17 0.16 -0.55 8.24 7.89 2dleA4 VAL 30 HA -0.08 0.17 0.84 -0.75 4.13 4.29 2dleA4 VAL 30 HB 0.04 -0.00 -0.10 -0.04 2.12 2.02 2dleA4 VAL 30 HG13 0.28 -0.02 -0.11 -0.04 0.97 1.08 2dleA4 VAL 30 HG23 0.25 0.03 -0.13 -0.04 0.95 1.06 2dleA4 SER 31 H 0.25 0.26 0.17 -0.55 8.46 8.58 2dleA4 SER 31 HA 0.51 0.02 0.38 -0.75 4.49 4.64 2dleA4 SER 31 HB2 0.20 -0.10 0.18 -0.04 3.95 4.18 2dleA4 SER 31 HB3 0.19 0.05 0.09 -0.04 3.93 4.23 2dleA4 ASP 32 H 0.15 0.14 0.37 -0.55 8.40 8.51 2dleA4 ASP 32 HA -0.00 -0.00 0.37 -0.75 4.63 4.25 2dleA4 ASP 32 HB2 0.06 0.03 0.20 -0.04 2.71 2.95 2dleA4 ASP 32 HB3 0.05 -0.03 0.03 -0.04 2.70 2.71 2dleA4 ASN 33 H -0.03 0.26 0.26 -0.55 8.53 8.47 2dleA4 ASN 33 HA 0.01 0.10 0.45 -0.75 4.76 4.57 2dleA4 ASN 33 HB2 0.03 0.43 -0.20 -0.04 2.88 3.10 2dleA4 ASN 33 HB3 -0.02 -0.19 -0.03 -0.04 2.79 2.52 2dleA4 ASN 33 HD21 0.03 0.18 0.20 -0.04 7.03 7.40 2dleA4 ASN 33 HD22 0.03 0.02 0.10 -0.04 7.74 7.84 2dleA4 GLU 34 H 0.01 0.17 0.18 -0.55 8.60 8.41 2dleA4 GLU 34 HA -0.01 0.23 0.67 -0.75 4.29 4.42 2dleA4 GLU 34 HB2 0.01 0.06 0.09 -0.04 2.09 2.20 2dleA4 GLU 34 HB3 0.00 0.01 0.08 -0.04 1.99 2.05 2dleA4 GLU 34 HG2 0.02 -0.04 0.10 -0.04 2.34 2.38 2dleA4 GLU 34 HG3 0.02 0.02 -0.11 -0.04 2.34 2.22 2dleA4 SER 35 H 0.01 -0.02 -0.06 -0.55 8.46 7.85 2dleA4 SER 35 HA 0.05 0.15 0.42 -0.75 4.49 4.35 2dleA4 SER 35 HB2 0.12 -0.02 0.01 -0.04 3.95 4.02 2dleA4 SER 35 HB3 0.16 0.01 0.01 -0.04 3.93 4.07 2dleA4 SER 36 H -0.14 -0.01 -0.41 -0.55 8.46 7.36 2dleA4 SER 36 HA -0.82 -0.10 0.27 -0.75 4.49 3.08 2dleA4 SER 36 HB2 -0.27 0.05 -0.01 -0.04 3.95 3.68 2dleA4 SER 36 HB3 -0.46 -0.05 0.01 -0.04 3.93 3.39 2dleA4 SER 37 H 0.18 -0.06 0.27 -0.55 8.46 8.31 2dleA4 SER 37 HA 0.02 0.21 0.94 -0.75 4.49 4.91 2dleA4 SER 37 HB2 0.08 -0.06 0.23 -0.04 3.95 4.17 2dleA4 SER 37 HB3 0.04 -0.02 0.06 -0.04 3.93 3.98 2dleA4 ASN 38 H 0.13 0.14 0.18 -0.55 8.53 8.44 2dleA4 ASN 38 HA 0.05 0.26 0.89 -0.75 4.76 5.21 2dleA4 ASN 38 HB2 0.03 -0.05 0.09 -0.04 2.88 2.91 2dleA4 ASN 38 HB3 0.01 0.09 0.21 -0.04 2.79 3.07 2dleA4 ASN 38 HD21 0.00 -0.05 0.04 -0.04 7.03 6.98 2dleA4 ASN 38 HD22 -0.00 0.08 0.10 -0.04 7.74 7.87 2dleA4 TYR 39 H 0.28 -0.02 -0.36 -0.55 8.29 7.64 2dleA4 TYR 39 HA -0.14 -0.04 0.38 -0.75 4.56 4.01 2dleA4 TYR 39 HB2 0.00 0.02 -0.00 -0.04 3.06 3.04 2dleA4 TYR 39 HB3 -0.25 0.10 -0.16 -0.04 2.98 2.63 2dleA4 TYR 39 HD2 0.04 -0.05 -0.05 -0.04 7.15 7.05 2dleA4 TYR 39 HE2 0.04 0.01 -0.18 -0.04 6.85 6.68 2dleA4 THR 40 H -0.34 0.34 0.22 -0.55 8.28 7.95 2dleA4 THR 40 HA -0.27 0.18 0.97 -0.75 4.39 4.52 2dleA4 THR 40 HB -0.16 -0.11 0.06 -0.04 4.32 4.07 2dleA4 THR 40 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.07 2dleA4 TYR 41 H -0.00 0.59 0.31 -0.55 8.29 8.64 2dleA4 TYR 41 HA -0.04 0.14 0.61 -0.75 4.56 4.51 2dleA4 TYR 41 HB2 0.33 0.02 -0.11 -0.04 3.06 3.26 2dleA4 TYR 41 HB3 0.02 -0.08 -0.22 -0.04 2.98 2.66 2dleA4 TYR 41 HD2 0.14 -0.06 -0.46 -0.04 7.15 6.73 2dleA4 TYR 41 HE2 0.23 0.03 -0.43 -0.04 6.85 6.64 2dleA4 LYS 42 H -0.02 0.41 0.12 -0.55 8.42 8.37 2dleA4 LYS 42 HA 0.02 0.25 1.09 -0.75 4.32 4.93 2dleA4 LYS 42 HB2 -0.05 -0.04 0.21 -0.04 1.87 1.96 2dleA4 LYS 42 HB3 -0.01 0.07 0.11 -0.04 1.79 1.91 2dleA4 LYS 42 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 2dleA4 LYS 42 HG3 -0.02 -0.12 -0.28 -0.04 1.46 1.00 2dleA4 LYS 42 HD2 -0.05 0.05 -0.06 -0.04 1.69 1.59 2dleA4 LYS 42 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 2dleA4 LYS 42 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.85 2dleA4 LYS 42 HE3 -0.05 -0.01 -0.11 -0.04 2.99 2.78 2dleA4 ILE 43 H 0.01 0.19 0.03 -0.55 8.25 7.92 2dleA4 ILE 43 HA -0.14 0.26 0.72 -0.75 4.18 4.27 2dleA4 ILE 43 HB 0.00 -0.04 0.01 -0.04 1.89 1.82 2dleA4 ILE 43 HG12 0.16 0.05 -0.21 -0.04 1.49 1.44 2dleA4 ILE 43 HG13 -0.23 0.00 -0.33 -0.04 1.21 0.62 2dleA4 ILE 43 HG23 -0.06 0.01 -0.30 -0.04 0.93 0.54 2dleA4 ILE 43 HD13 0.20 -0.01 -0.29 -0.04 0.88 0.74 2dleA4 HIS 44 H -0.05 0.31 0.25 -0.55 8.41 8.37 2dleA4 HIS 44 HA -0.06 0.23 1.04 -0.75 4.63 5.08 2dleA4 HIS 44 HB2 -0.07 -0.00 0.04 -0.04 3.26 3.19 2dleA4 HIS 44 HB3 -0.13 -0.01 0.23 -0.04 3.20 3.25 2dleA4 HIS 44 HD2 -0.02 0.03 -0.13 -0.04 6.97 6.80 2dleA4 HIS 44 HE1 0.01 -0.04 -0.10 -0.04 7.75 7.57 2dleA4 VAL 45 H -0.27 0.35 0.09 -0.55 8.24 7.86 2dleA4 VAL 45 HA -0.15 0.13 0.66 -0.75 4.13 4.02 2dleA4 VAL 45 HB -0.19 -0.10 0.10 -0.04 2.12 1.90 2dleA4 VAL 45 HG13 -0.30 0.02 -0.18 -0.04 0.97 0.47 2dleA4 VAL 45 HG23 -0.16 -0.01 -0.21 -0.04 0.95 0.53 2dleA4 ALA 46 H -0.01 0.29 0.21 -0.55 8.40 8.35 2dleA4 ALA 46 HA -0.03 0.10 1.08 -0.75 4.34 4.74 2dleA4 ALA 46 HB3 0.16 0.06 0.11 -0.04 1.41 1.69 2dleA4 GLY 47 H 0.08 0.54 0.30 -0.55 8.43 8.80 2dleA4 GLY 47 HA2 -0.16 0.24 0.76 -0.51 4.01 4.34 2dleA4 GLY 47 HA3 0.09 -0.09 0.41 -0.51 4.01 3.91 2dleA4 GLU 48 H -0.06 0.08 0.15 -0.55 8.60 8.21 2dleA4 GLU 48 HA -0.00 0.16 0.57 -0.75 4.29 4.26 2dleA4 GLU 48 HB2 -0.02 -0.12 0.22 -0.04 2.09 2.13 2dleA4 GLU 48 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 2dleA4 GLU 48 HG2 -0.10 0.01 0.10 -0.04 2.34 2.31 2dleA4 GLU 48 HG3 -0.03 0.02 0.07 -0.04 2.34 2.36 2dleA4 THR 49 H 0.01 0.08 0.05 -0.55 8.28 7.88 2dleA4 THR 49 HA 0.02 0.27 0.86 -0.75 4.39 4.78 2dleA4 THR 49 HB 0.01 0.02 0.19 -0.04 4.32 4.50 2dleA4 THR 49 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 2dleA4 ASP 50 H 0.03 0.25 -0.39 -0.55 8.40 7.75 2dleA4 ASP 50 HA 0.02 0.10 0.40 -0.75 4.63 4.40 2dleA4 ASP 50 HB2 0.02 0.09 -0.37 -0.04 2.71 2.41 2dleA4 ASP 50 HB3 0.03 -0.04 -0.13 -0.04 2.70 2.51 2dleA4 SER 51 H 0.00 0.25 0.20 -0.55 8.46 8.37 2dleA4 SER 51 HA -0.06 0.10 0.90 -0.75 4.49 4.68 2dleA4 SER 51 HB2 -0.01 -0.07 -0.01 -0.04 3.95 3.82 2dleA4 SER 51 HB3 -0.34 0.22 0.14 -0.04 3.93 3.92 2dleA4 SER 52 H -0.21 0.69 0.38 -0.55 8.46 8.77 2dleA4 SER 52 HA -0.07 0.19 0.98 -0.75 4.49 4.84 2dleA4 SER 52 HB2 -0.06 0.01 0.13 -0.04 3.95 3.99 2dleA4 SER 52 HB3 -0.08 -0.00 -0.06 -0.04 3.93 3.75 2dleA4 ASN 53 H -0.05 0.20 0.22 -0.55 8.53 8.36 2dleA4 ASN 53 HA -0.03 0.22 1.05 -0.75 4.76 5.25 2dleA4 ASN 53 HB2 0.01 -0.02 -0.08 -0.04 2.88 2.74 2dleA4 ASN 53 HB3 -0.00 -0.02 0.01 -0.04 2.79 2.74 2dleA4 ASN 53 HD21 0.01 -0.04 -0.14 -0.04 7.03 6.82 2dleA4 ASN 53 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 2dleA4 LEU 54 H -0.01 0.37 0.26 -0.55 8.37 8.45 2dleA4 LEU 54 HA 0.00 0.16 0.95 -0.75 4.35 4.71 2dleA4 LEU 54 HB2 -0.01 0.23 0.11 -0.04 1.64 1.94 2dleA4 LEU 54 HB3 0.04 -0.08 -0.00 -0.04 1.64 1.55 2dleA4 LEU 54 HG 0.01 -0.02 0.08 -0.04 1.64 1.66 2dleA4 LEU 54 HD13 -0.03 -0.03 -0.28 -0.04 0.93 0.54 2dleA4 LEU 54 HD23 0.01 0.00 -0.12 -0.04 0.89 0.75 2dleA4 ASN 55 H 0.03 0.20 0.13 -0.55 8.53 8.34 2dleA4 ASN 55 HA 0.04 0.23 0.96 -0.75 4.76 5.24 2dleA4 ASN 55 HB2 0.02 0.02 0.03 -0.04 2.88 2.90 2dleA4 ASN 55 HB3 0.01 0.05 -0.04 -0.04 2.79 2.78 2dleA4 ASN 55 HD21 0.01 0.01 0.09 -0.04 7.03 7.10 2dleA4 ASN 55 HD22 0.02 0.02 0.33 -0.04 7.74 8.08 2dleA4 VAL 56 H 0.13 0.89 0.39 -0.55 8.24 9.10 2dleA4 VAL 56 HA 0.08 0.16 0.96 -0.75 4.13 4.58 2dleA4 VAL 56 HB 0.13 -0.12 0.21 -0.04 2.12 2.30 2dleA4 VAL 56 HG13 0.08 0.04 -0.17 -0.04 0.97 0.88 2dleA4 VAL 56 HG23 0.31 0.07 -0.05 -0.04 0.95 1.24 2dleA4 SER 57 H 0.11 0.14 0.21 -0.55 8.46 8.37 2dleA4 SER 57 HA 0.06 0.18 0.95 -0.75 4.49 4.93 2dleA4 SER 57 HB2 0.07 -0.06 0.08 -0.04 3.95 4.00 2dleA4 SER 57 HB3 0.05 0.16 0.15 -0.04 3.93 4.24 2dleA4 GLU 58 H 0.25 -0.00 -0.08 -0.55 8.60 8.22 2dleA4 GLU 58 HA 0.17 0.27 0.89 -0.75 4.29 4.87 2dleA4 GLU 58 HB2 -0.09 -0.03 0.10 -0.04 2.09 2.02 2dleA4 GLU 58 HB3 0.02 0.01 0.04 -0.04 1.99 2.03 2dleA4 GLU 58 HG2 0.04 0.16 0.15 -0.04 2.34 2.64 2dleA4 GLU 58 HG3 -0.05 0.00 0.06 -0.04 2.34 2.32 2dleA4 PRO 59 HA -1.12 0.08 0.27 -0.51 4.44 3.16 2dleA4 PRO 59 HB2 -0.79 0.09 0.18 -0.04 2.28 1.73 2dleA4 PRO 59 HB3 -0.45 -0.01 0.11 -0.04 2.02 1.62 2dleA4 PRO 59 HG2 -0.35 0.01 0.01 -0.04 2.03 1.66 2dleA4 PRO 59 HG3 -0.21 0.03 0.08 -0.04 2.03 1.89 2dleA4 PRO 59 HD2 -0.14 0.06 0.21 -0.04 3.68 3.77 2dleA4 PRO 59 HD3 -0.02 0.20 0.17 -0.04 3.65 3.96 2dleA4 ARG 60 H -0.47 0.01 -0.86 -0.55 8.46 6.59 2dleA4 ARG 60 HA -1.02 0.38 0.95 -0.75 4.34 3.89 2dleA4 ARG 60 HB2 -0.29 0.01 0.04 -0.04 1.90 1.62 2dleA4 ARG 60 HB3 -0.43 -0.02 -0.12 -0.04 1.80 1.19 2dleA4 ARG 60 HG2 -0.23 -0.08 -0.02 -0.04 1.67 1.30 2dleA4 ARG 60 HG3 -0.16 -0.03 -0.21 -0.04 1.67 1.24 2dleA4 ARG 60 HD2 -0.16 0.00 -0.07 -0.04 3.22 2.95 2dleA4 ARG 60 HD3 -0.20 0.00 -0.06 -0.04 3.22 2.93 2dleA4 ALA 61 H -0.18 0.50 0.18 -0.55 8.40 8.36 2dleA4 ALA 61 HA -0.01 0.01 0.54 -0.75 4.34 4.13 2dleA4 ALA 61 HB3 0.22 0.03 -0.12 -0.04 1.41 1.50 2dleA4 VAL 62 H -0.01 0.12 0.14 -0.55 8.24 7.94 2dleA4 VAL 62 HA -0.02 0.27 0.90 -0.75 4.13 4.52 2dleA4 VAL 62 HB -0.02 0.02 0.00 -0.04 2.12 2.08 2dleA4 VAL 62 HG13 -0.03 0.01 -0.28 -0.04 0.97 0.64 2dleA4 VAL 62 HG23 -0.04 -0.01 -0.06 -0.04 0.95 0.80 2dleA4 ILE 63 H -0.04 0.41 0.22 -0.55 8.25 8.29 2dleA4 ILE 63 HA -0.05 0.23 0.92 -0.75 4.18 4.52 2dleA4 ILE 63 HB -0.13 -0.07 0.10 -0.04 1.89 1.75 2dleA4 ILE 63 HG12 -0.04 0.02 -0.23 -0.04 1.49 1.21 2dleA4 ILE 63 HG13 -0.11 -0.04 -0.14 -0.04 1.21 0.88 2dleA4 ILE 63 HG23 -0.17 0.02 -0.13 -0.04 0.93 0.61 2dleA4 ILE 63 HD13 -0.05 0.01 -0.28 -0.04 0.88 0.52 2dleA4 PRO 64 HA -0.03 0.10 0.45 -0.51 4.44 4.45 2dleA4 PRO 64 HB2 -0.02 0.01 0.07 -0.04 2.28 2.30 2dleA4 PRO 64 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 2dleA4 PRO 64 HG2 -0.03 0.06 -0.04 -0.04 2.03 1.98 2dleA4 PRO 64 HG3 -0.02 0.03 0.02 -0.04 2.03 2.02 2dleA4 PRO 64 HD2 -0.04 0.14 0.17 -0.04 3.68 3.91 2dleA4 PRO 64 HD3 -0.03 0.13 -0.10 -0.04 3.65 3.60 2dleA4 GLY 65 H -0.02 0.10 0.17 -0.55 8.43 8.13 2dleA4 GLY 65 HA2 -0.01 -0.00 0.37 -0.51 4.01 3.86 2dleA4 GLY 65 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.80 2dleA4 LEU 66 H -0.01 0.01 -0.21 -0.55 8.37 7.61 2dleA4 LEU 66 HA -0.05 0.16 0.74 -0.75 4.35 4.46 2dleA4 LEU 66 HB2 -0.03 -0.24 -0.38 -0.04 1.64 0.95 2dleA4 LEU 66 HB3 -0.00 0.10 -0.23 -0.04 1.64 1.47 2dleA4 LEU 66 HG -0.15 0.27 -0.39 -0.04 1.64 1.33 2dleA4 LEU 66 HD13 -0.11 -0.08 -0.24 -0.04 0.93 0.47 2dleA4 LEU 66 HD23 -0.56 -0.04 -0.10 -0.04 0.89 0.15 2dleA4 ARG 67 H 0.29 0.13 0.07 -0.55 8.46 8.40 2dleA4 ARG 67 HA 0.09 0.06 0.75 -0.75 4.34 4.49 2dleA4 ARG 67 HB2 0.15 -0.04 0.05 -0.04 1.90 2.02 2dleA4 ARG 67 HB3 0.10 -0.00 0.09 -0.04 1.80 1.94 2dleA4 ARG 67 HG2 0.04 0.22 -0.10 -0.04 1.67 1.78 2dleA4 ARG 67 HG3 0.05 -0.04 0.01 -0.04 1.67 1.64 2dleA4 ARG 67 HD2 0.03 -0.07 -0.00 -0.04 3.22 3.13 2dleA4 ARG 67 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.16 2dleA4 SER 68 H 0.06 0.07 0.16 -0.55 8.46 8.20 2dleA4 SER 68 HA 0.09 0.09 0.44 -0.75 4.49 4.35 2dleA4 SER 68 HB2 0.04 -0.09 0.15 -0.04 3.95 4.02 2dleA4 SER 68 HB3 0.04 -0.00 0.13 -0.04 3.93 4.06 2dleA4 SER 69 H 0.07 0.32 -0.12 -0.55 8.46 8.18 2dleA4 SER 69 HA 0.06 0.10 0.25 -0.75 4.49 4.16 2dleA4 SER 69 HB2 0.03 -0.02 0.16 -0.04 3.95 4.07 2dleA4 SER 69 HB3 0.03 -0.09 -0.04 -0.04 3.93 3.80 2dleA4 THR 70 H 0.07 0.14 -0.16 -0.55 8.28 7.79 2dleA4 THR 70 HA 0.00 0.04 0.70 -0.75 4.39 4.38 2dleA4 THR 70 HB -0.16 0.16 -0.10 -0.04 4.32 4.18 2dleA4 THR 70 HG23 -0.31 -0.06 0.01 -0.04 1.22 0.82 2dleA4 PHE 71 H 0.09 0.09 0.13 -0.55 8.34 8.10 2dleA4 PHE 71 HA -0.07 0.11 0.62 -0.75 4.62 4.53 2dleA4 PHE 71 HB2 0.04 -0.03 0.11 -0.04 3.15 3.24 2dleA4 PHE 71 HB3 -0.06 -0.01 0.11 -0.04 3.06 3.06 2dleA4 PHE 71 HD2 -0.15 0.01 -0.02 -0.04 7.28 7.07 2dleA4 PHE 71 HE2 -0.05 -0.06 -0.02 -0.04 7.38 7.22 2dleA4 PHE 71 HZ 0.03 -0.06 -0.00 -0.04 7.32 7.25 2dleA4 TYR 72 H -0.76 0.33 0.39 -0.55 8.29 7.70 2dleA4 TYR 72 HA -0.37 0.35 0.93 -0.75 4.56 4.71 2dleA4 TYR 72 HB2 -0.23 0.03 0.04 -0.04 3.06 2.85 2dleA4 TYR 72 HB3 -0.21 -0.09 -0.06 -0.04 2.98 2.58 2dleA4 TYR 72 HD2 -0.10 0.04 -0.19 -0.04 7.15 6.85 2dleA4 TYR 72 HE2 -0.04 0.04 -0.04 -0.04 6.85 6.77 2dleA4 ASN 73 H -0.04 0.34 0.23 -0.55 8.53 8.51 2dleA4 ASN 73 HA -0.11 0.13 1.01 -0.75 4.76 5.03 2dleA4 ASN 73 HB2 0.02 0.08 0.17 -0.04 2.88 3.12 2dleA4 ASN 73 HB3 0.19 0.02 0.06 -0.04 2.79 3.02 2dleA4 ASN 73 HD21 0.20 0.03 -0.03 -0.04 7.03 7.19 2dleA4 ASN 73 HD22 0.43 -0.03 -0.04 -0.04 7.74 8.05 2dleA4 ILE 74 H -0.05 0.27 0.15 -0.55 8.25 8.06 2dleA4 ILE 74 HA -0.09 0.35 0.79 -0.75 4.18 4.48 2dleA4 ILE 74 HB -0.07 0.08 0.04 -0.04 1.89 1.90 2dleA4 ILE 74 HG12 -0.11 -0.01 -0.18 -0.04 1.49 1.15 2dleA4 ILE 74 HG13 -0.11 -0.09 -0.22 -0.04 1.21 0.75 2dleA4 ILE 74 HG23 -0.12 -0.05 -0.20 -0.04 0.93 0.52 2dleA4 ILE 74 HD13 -0.07 0.01 -0.14 -0.04 0.88 0.64 2dleA4 THR 75 H -0.20 0.07 0.13 -0.55 8.28 7.74 2dleA4 THR 75 HA -0.69 0.31 0.71 -0.75 4.39 3.97 2dleA4 THR 75 HB -0.34 -0.04 0.14 -0.04 4.32 4.03 2dleA4 THR 75 HG23 -0.60 -0.01 -0.23 -0.04 1.22 0.34 2dleA4 VAL 76 H -0.42 0.68 0.14 -0.55 8.24 8.09 2dleA4 VAL 76 HA -0.43 0.22 0.63 -0.75 4.13 3.80 2dleA4 VAL 76 HB -0.82 -0.02 0.15 -0.04 2.12 1.38 2dleA4 VAL 76 HG13 -1.60 0.00 -0.30 -0.04 0.97 -0.97 2dleA4 VAL 76 HG23 -1.02 -0.02 -0.22 -0.04 0.95 -0.35 2dleA4 CYS 77 H -0.20 0.62 0.23 -0.55 8.50 8.60 2dleA4 CYS 77 HA -0.12 0.14 0.67 -0.75 4.58 4.52 2dleA4 CYS 77 HB2 -0.11 0.01 0.01 -0.04 2.97 2.83 2dleA4 CYS 77 HB3 -0.09 -0.04 0.14 -0.04 2.97 2.94 2dleA4 PRO 78 HA 0.01 0.27 0.45 -0.51 4.44 4.65 2dleA4 PRO 78 HB2 -0.01 -0.10 -0.11 -0.04 2.28 2.02 2dleA4 PRO 78 HB3 0.15 0.04 -0.05 -0.04 2.02 2.13 2dleA4 PRO 78 HG2 -0.01 -0.15 -0.04 -0.04 2.03 1.79 2dleA4 PRO 78 HG3 0.04 0.01 -0.08 -0.04 2.03 1.96 2dleA4 PRO 78 HD2 -0.05 0.09 -0.24 -0.04 3.68 3.45 2dleA4 PRO 78 HD3 -0.08 0.32 0.16 -0.04 3.65 4.01 2dleA4 VAL 79 H -0.25 0.58 0.13 -0.55 8.24 8.15 2dleA4 VAL 79 HA -0.16 0.28 0.90 -0.75 4.13 4.39 2dleA4 VAL 79 HB -0.13 -0.03 0.01 -0.04 2.12 1.93 2dleA4 VAL 79 HG13 -0.10 -0.03 -0.18 -0.04 0.97 0.62 2dleA4 VAL 79 HG23 -0.08 0.11 -0.31 -0.04 0.95 0.62 2dleA4 LEU 80 H -0.28 0.23 0.14 -0.55 8.37 7.91 2dleA4 LEU 80 HA -0.43 0.09 0.55 -0.75 4.35 3.80 2dleA4 LEU 80 HB2 -0.85 -0.01 0.05 -0.04 1.64 0.78 2dleA4 LEU 80 HB3 -0.28 -0.05 0.13 -0.04 1.64 1.39 2dleA4 LEU 80 HG -0.11 0.05 -0.32 -0.04 1.64 1.22 2dleA4 LEU 80 HD13 0.01 0.00 -0.02 -0.04 0.93 0.89 2dleA4 LEU 80 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.77 2dleA4 GLY 81 H -0.14 -0.05 -0.06 -0.55 8.43 7.64 2dleA4 GLY 81 HA2 -0.07 0.17 0.36 -0.51 4.01 3.96 2dleA4 GLY 81 HA3 -0.06 0.07 0.37 -0.51 4.01 3.88 2dleA4 ASP 82 H -0.06 0.08 0.12 -0.55 8.40 7.98 2dleA4 ASP 82 HA -0.04 0.28 0.84 -0.75 4.63 4.95 2dleA4 ASP 82 HB2 -0.03 -0.01 0.04 -0.04 2.71 2.67 2dleA4 ASP 82 HB3 -0.03 0.05 0.15 -0.04 2.70 2.83 2dleA4 ILE 83 H -0.08 -0.13 0.10 -0.55 8.25 7.59 2dleA4 ILE 83 HA -0.04 0.28 0.96 -0.75 4.18 4.62 2dleA4 ILE 83 HB -0.08 -0.14 0.06 -0.04 1.89 1.69 2dleA4 ILE 83 HG12 -0.03 0.14 -0.09 -0.04 1.49 1.48 2dleA4 ILE 83 HG13 -0.04 -0.19 -0.33 -0.04 1.21 0.60 2dleA4 ILE 83 HG23 -0.03 0.00 -0.07 -0.04 0.93 0.79 2dleA4 ILE 83 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.79 2dleA4 GLU 84 H -0.04 0.21 0.10 -0.55 8.60 8.32 2dleA4 GLU 84 HA -0.06 0.30 1.04 -0.75 4.29 4.81 2dleA4 GLU 84 HB2 -0.03 -0.04 0.18 -0.04 2.09 2.15 2dleA4 GLU 84 HB3 -0.03 0.12 0.04 -0.04 1.99 2.08 2dleA4 GLU 84 HG2 -0.05 0.07 -0.10 -0.04 2.34 2.21 2dleA4 GLU 84 HG3 -0.04 -0.12 -0.36 -0.04 2.34 1.78 2dleA4 GLY 85 H -0.05 0.33 0.07 -0.55 8.43 8.24 2dleA4 GLY 85 HA2 -0.00 -0.01 0.42 -0.51 4.01 3.90 2dleA4 GLY 85 HA3 0.00 0.13 0.41 -0.51 4.01 4.05 2dleA4 THR 86 H 0.04 0.40 0.31 -0.55 8.28 8.47 2dleA4 THR 86 HA 0.03 0.18 0.70 -0.75 4.39 4.54 2dleA4 THR 86 HB 0.06 -0.13 0.24 -0.04 4.32 4.45 2dleA4 THR 86 HG23 0.06 0.05 -0.06 -0.04 1.22 1.23 2dleA4 PRO 87 HA -0.10 0.18 0.39 -0.51 4.44 4.40 2dleA4 PRO 87 HB2 -0.09 -0.01 -0.20 -0.04 2.28 1.94 2dleA4 PRO 87 HB3 -0.07 0.02 -0.06 -0.04 2.02 1.87 2dleA4 PRO 87 HG2 0.18 -0.01 0.09 -0.04 2.03 2.25 2dleA4 PRO 87 HG3 0.08 0.04 0.05 -0.04 2.03 2.16 2dleA4 PRO 87 HD2 0.05 0.03 0.27 -0.04 3.68 3.98 2dleA4 PRO 87 HD3 0.02 0.32 0.27 -0.04 3.65 4.21 2dleA4 GLY 88 H -0.21 0.62 0.23 -0.55 8.43 8.53 2dleA4 GLY 88 HA2 0.04 0.14 0.82 -0.51 4.01 4.49 2dleA4 GLY 88 HA3 -0.11 0.00 0.36 -0.51 4.01 3.75 2dleA4 PHE 89 H 0.22 0.19 0.22 -0.55 8.34 8.41 2dleA4 PHE 89 HA -0.02 0.33 0.88 -0.75 4.62 5.06 2dleA4 PHE 89 HB2 0.01 -0.01 0.13 -0.04 3.15 3.24 2dleA4 PHE 89 HB3 0.02 -0.03 -0.01 -0.04 3.06 3.00 2dleA4 PHE 89 HD2 0.00 0.03 -0.07 -0.04 7.28 7.20 2dleA4 PHE 89 HE2 -0.01 0.00 -0.10 -0.04 7.38 7.24 2dleA4 PHE 89 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.16 2dleA4 LEU 90 H 0.11 0.36 0.14 -0.55 8.37 8.43 2dleA4 LEU 90 HA 0.11 0.05 0.60 -0.75 4.35 4.37 2dleA4 LEU 90 HB2 0.08 0.15 -0.12 -0.04 1.64 1.71 2dleA4 LEU 90 HB3 0.04 -0.06 -0.18 -0.04 1.64 1.39 2dleA4 LEU 90 HG 0.05 0.02 -0.57 -0.04 1.64 1.10 2dleA4 LEU 90 HD13 0.08 0.06 0.01 -0.04 0.93 1.03 2dleA4 LEU 90 HD23 0.06 -0.03 -0.34 -0.04 0.89 0.54 2dleA4 GLN 91 H 0.12 0.13 0.13 -0.55 8.47 8.30 2dleA4 GLN 91 HA 0.03 0.16 0.71 -0.75 4.36 4.50 2dleA4 GLN 91 HB2 0.17 -0.03 0.17 -0.04 2.15 2.42 2dleA4 GLN 91 HB3 0.24 0.04 0.01 -0.04 2.02 2.26 2dleA4 GLN 91 HG2 0.59 0.07 0.07 -0.04 2.40 3.08 2dleA4 GLN 91 HG3 0.24 -0.05 0.03 -0.04 2.39 2.56 2dleA4 GLN 91 HE21 0.15 0.00 -0.00 -0.04 6.97 7.08 2dleA4 GLN 91 HE22 0.09 -0.00 0.01 -0.04 7.69 7.74 2dleA4 VAL 92 H -0.19 0.38 0.33 -0.55 8.24 8.22 2dleA4 VAL 92 HA 0.01 0.16 0.88 -0.75 4.13 4.43 2dleA4 VAL 92 HB 0.01 -0.01 -0.05 -0.04 2.12 2.04 2dleA4 VAL 92 HG13 -0.00 0.01 -0.42 -0.04 0.97 0.52 2dleA4 VAL 92 HG23 -0.03 0.00 -0.12 -0.04 0.95 0.76 2dleA4 HIS 93 H 0.13 0.20 0.06 -0.55 8.41 8.26 2dleA4 HIS 93 HA 0.14 0.19 0.94 -0.75 4.63 5.14 2dleA4 HIS 93 HB2 0.09 -0.02 0.09 -0.04 3.26 3.38 2dleA4 HIS 93 HB3 0.09 0.06 -0.04 -0.04 3.20 3.27 2dleA4 HIS 93 HD2 0.21 -0.00 -0.07 -0.04 6.97 7.06 2dleA4 HIS 93 HE1 0.14 -0.01 -0.11 -0.04 7.75 7.73 2dleA4 THR 94 H 0.16 0.27 0.09 -0.55 8.28 8.25 2dleA4 THR 94 HA 0.09 0.12 0.40 -0.75 4.39 4.24 2dleA4 THR 94 HB 0.09 0.07 0.07 -0.04 4.32 4.50 2dleA4 THR 94 HG23 0.14 0.03 -0.09 -0.04 1.22 1.25 2dleA4 PRO 95 HA 0.05 0.11 0.43 -0.51 4.44 4.52 2dleA4 PRO 95 HB2 0.03 0.07 -0.08 -0.04 2.28 2.27 2dleA4 PRO 95 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 2dleA4 PRO 95 HG2 0.03 -0.11 -0.17 -0.04 2.03 1.75 2dleA4 PRO 95 HG3 0.03 0.14 -0.00 -0.04 2.03 2.16 2dleA4 PRO 95 HD2 0.05 0.21 0.01 -0.04 3.68 3.92 2dleA4 PRO 95 HD3 0.06 0.18 0.11 -0.04 3.65 3.96 2dleA4 PRO 96 HA 0.03 -0.01 0.46 -0.51 4.44 4.41 2dleA4 PRO 96 HB2 0.02 0.14 0.02 -0.04 2.28 2.41 2dleA4 PRO 96 HB3 0.02 0.00 0.11 -0.04 2.02 2.12 2dleA4 PRO 96 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 2dleA4 PRO 96 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 2dleA4 PRO 96 HD2 0.03 0.07 0.19 -0.04 3.68 3.93 2dleA4 PRO 96 HD3 0.03 0.15 0.19 -0.04 3.65 3.98 2dleA4 VAL 97 H 0.03 0.07 0.18 -0.55 8.24 7.97 2dleA4 VAL 97 HA 0.02 0.01 0.36 -0.75 4.13 3.77 2dleA4 VAL 97 HB 0.02 0.14 0.11 -0.04 2.12 2.34 2dleA4 VAL 97 HG13 0.01 -0.05 0.02 -0.04 0.97 0.92 2dleA4 VAL 97 HG23 0.02 0.00 0.10 -0.04 0.95 1.03 2dleA4 PRO 98 HA 0.01 0.15 0.44 -0.51 4.44 4.53 2dleA4 PRO 98 HB2 0.01 -0.00 0.12 -0.04 2.28 2.37 2dleA4 PRO 98 HB3 0.01 0.02 0.14 -0.04 2.02 2.16 2dleA4 PRO 98 HG2 0.01 0.01 0.00 -0.04 2.03 2.01 2dleA4 PRO 98 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 2dleA4 PRO 98 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 2dleA4 PRO 98 HD3 0.02 0.13 0.13 -0.04 3.65 3.89 2dleA4 SER 99 H 0.01 -0.02 -0.89 -0.55 8.46 7.02 2dleA4 SER 99 HA 0.01 0.21 0.90 -0.75 4.49 4.86 2dleA4 SER 99 HB2 0.01 -0.04 -0.09 -0.04 3.95 3.78 2dleA4 SER 99 HB3 0.01 -0.01 -0.07 -0.04 3.93 3.82 2dleA4 GLY 100 H 0.01 0.10 0.10 -0.55 8.43 8.09 2dleA4 GLY 100 HA2 0.01 -0.03 0.33 -0.51 4.01 3.80 2dleA4 GLY 100 HA3 0.01 0.23 0.69 -0.51 4.01 4.43 2dleA4 PRO 101 HA 0.00 0.05 0.41 -0.51 4.44 4.39 2dleA4 PRO 101 HB2 0.00 0.08 0.13 -0.04 2.28 2.44 2dleA4 PRO 101 HB3 0.00 -0.01 0.13 -0.04 2.02 2.10 2dleA4 PRO 101 HG2 0.00 0.10 -0.05 -0.04 2.03 2.05 2dleA4 PRO 101 HG3 0.00 0.02 0.05 -0.04 2.03 2.07 2dleA4 PRO 101 HD2 0.01 0.14 0.17 -0.04 3.68 3.96 2dleA4 PRO 101 HD3 0.01 0.08 0.15 -0.04 3.65 3.84 2dleA4 SER 102 H 0.00 0.07 0.13 -0.55 8.46 8.12 2dleA4 SER 102 HA 0.00 0.13 0.57 -0.75 4.49 4.45 2dleA4 SER 102 HB2 0.00 -0.06 0.05 -0.04 3.95 3.90 2dleA4 SER 102 HB3 0.00 0.03 0.09 -0.04 3.93 4.02 2dleA4 SER 103 H 0.00 0.10 0.15 -0.55 8.46 8.16 2dleA4 SER 103 HA 0.00 0.19 0.62 -0.75 4.49 4.55 2dleA4 SER 103 HB2 0.00 -0.07 0.13 -0.04 3.95 3.97 2dleA4 SER 103 HB3 0.00 0.02 -0.01 -0.04 3.93 3.91 2dleA4 GLY 104 H 0.00 0.04 0.00 -0.55 8.43 7.92 2dleA4 GLY 104 HA2 0.00 0.30 0.70 -0.51 4.01 4.50 2dleA4 GLY 104 HA3 0.00 0.05 0.14 -0.51 4.01 3.69