============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 4 0.840 19.049 11.622 46.064 -99.200 -91.000 TYR 11 0.840 17.226 13.078 53.977 -99.200 -91.000 TYR 24 0.840 5.423 21.620 40.923 -99.200 -91.000 HIS 27 0.900 6.428 27.252 42.543 -99.200 -91.000 TYR 38 0.840 13.046 27.232 53.634 -99.200 -91.000 HIS 40 0.900 14.043 30.657 49.745 -99.200 -91.000 TYR 42 0.840 20.055 26.683 45.428 -99.200 -91.000 TYR 45 0.840 23.001 33.705 45.462 -99.200 -91.000 PHE 48 1.000 25.506 22.947 44.797 -99.200 -91.000 PHE 50 1.000 21.188 22.229 41.029 -99.200 -91.000 TYR 56 0.840 17.877 25.366 38.910 -99.200 -91.000 TYR 57 0.840 10.551 28.137 42.428 -99.200 -91.000 TRP 59 1.040 9.562 21.105 50.709 -99.200 -91.000 TRP6 59 1.020 8.149 22.612 51.855 -99.200 -91.000 TYR 68 0.840 9.727 23.553 57.114 -99.200 -91.000 PHE 80 1.000 10.105 22.421 44.312 -99.200 -91.000 HIS 92 0.900 22.497 25.749 54.770 -99.200 -91.000 PHE 100 1.000 21.794 25.473 50.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hohA1 ALA 1 HA -0.01 0.04 0.10 -0.75 4.34 3.72 3hohA1 ALA 1 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 3hohA1 CYS 2 H 0.00 0.13 -0.08 -0.55 8.50 8.00 3hohA1 CYS 2 HA 0.00 -0.04 0.16 -0.75 4.58 3.95 3hohA1 CYS 2 HB2 -0.02 -0.01 -0.33 -0.04 2.97 2.57 3hohA1 CYS 2 HB3 -0.02 0.06 0.21 -0.04 2.97 3.17 3hohA1 ASP 3 H -0.01 0.06 0.05 -0.55 8.40 7.96 3hohA1 ASP 3 HA -0.19 0.13 0.42 -0.75 4.63 4.24 3hohA1 ASP 3 HB2 -0.14 -0.01 0.04 -0.04 2.71 2.56 3hohA1 ASP 3 HB3 -0.39 0.03 0.06 -0.04 2.70 2.36 3hohA1 TYR 4 H 0.10 0.36 0.00 -0.55 8.29 8.20 3hohA1 TYR 4 HA 0.02 0.32 0.77 -0.75 4.56 4.92 3hohA1 TYR 4 HB2 0.14 -0.10 0.02 -0.04 3.06 3.07 3hohA1 TYR 4 HB3 0.06 -0.00 -0.15 -0.04 2.98 2.85 3hohA1 TYR 4 HD2 0.02 0.06 -0.18 -0.04 7.15 7.00 3hohA1 TYR 4 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.69 3hohA1 THR 5 H 0.10 0.82 -0.01 -0.55 8.28 8.65 3hohA1 THR 5 HA 0.04 0.23 1.02 -0.75 4.39 4.92 3hohA1 THR 5 HB 0.03 -0.04 0.16 -0.04 4.32 4.42 3hohA1 THR 5 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.00 3hohA1 CYS 6 H 0.07 0.59 0.05 -0.55 8.50 8.67 3hohA1 CYS 6 HA 0.07 0.15 0.81 -0.75 4.58 4.86 3hohA1 CYS 6 HB2 0.21 -0.05 0.11 -0.04 2.97 3.20 3hohA1 CYS 6 HB3 0.11 -0.05 -0.03 -0.04 2.97 2.96 3hohA1 GLY 7 H 0.04 0.26 -0.04 -0.55 8.43 8.14 3hohA1 GLY 7 HA2 0.03 0.09 0.27 -0.51 4.01 3.88 3hohA1 GLY 7 HA3 0.03 -0.07 0.39 -0.51 4.01 3.85 3hohA1 SER 8 H 0.01 0.07 0.23 -0.55 8.46 8.22 3hohA1 SER 8 HA -0.01 0.19 0.59 -0.75 4.49 4.50 3hohA1 SER 8 HB2 -0.02 0.02 0.14 -0.04 3.95 4.05 3hohA1 SER 8 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.94 3hohA1 ASN 9 H -0.02 0.57 -0.12 -0.55 8.53 8.41 3hohA1 ASN 9 HA -0.16 0.14 0.85 -0.75 4.76 4.84 3hohA1 ASN 9 HB2 -0.02 0.11 0.14 -0.04 2.88 3.07 3hohA1 ASN 9 HB3 -0.48 -0.00 -0.04 -0.04 2.79 2.22 3hohA1 ASN 9 HD21 0.04 -0.05 0.06 -0.04 7.03 7.04 3hohA1 ASN 9 HD22 0.11 0.00 0.05 -0.04 7.74 7.87 3hohA1 CYS 10 H -0.33 0.21 0.17 -0.55 8.50 8.00 3hohA1 CYS 10 HA -0.13 0.28 1.02 -0.75 4.58 4.99 3hohA1 CYS 10 HB2 -0.08 0.07 -0.13 -0.04 2.97 2.79 3hohA1 CYS 10 HB3 -0.12 -0.01 0.12 -0.04 2.97 2.92 3hohA1 TYR 11 H 0.08 0.78 0.30 -0.55 8.29 8.90 3hohA1 TYR 11 HA 0.04 0.18 1.04 -0.75 4.56 5.07 3hohA1 TYR 11 HB2 0.11 0.02 0.03 -0.04 3.06 3.18 3hohA1 TYR 11 HB3 0.06 -0.02 -0.03 -0.04 2.98 2.94 3hohA1 TYR 11 HD2 0.02 0.02 -0.15 -0.04 7.15 7.01 3hohA1 TYR 11 HE2 -0.01 0.05 -0.36 -0.04 6.85 6.48 3hohA1 SER 12 H 0.17 0.15 0.20 -0.55 8.46 8.43 3hohA1 SER 12 HA 0.09 0.06 0.72 -0.75 4.49 4.61 3hohA1 SER 12 HB2 0.05 0.02 0.20 -0.04 3.95 4.19 3hohA1 SER 12 HB3 0.05 0.23 0.14 -0.04 3.93 4.31 3hohA1 SER 13 H 0.07 0.25 0.18 -0.55 8.46 8.41 3hohA1 SER 13 HA 0.23 0.13 0.40 -0.75 4.49 4.49 3hohA1 SER 13 HB2 0.04 -0.01 0.14 -0.04 3.95 4.09 3hohA1 SER 13 HB3 0.06 0.07 0.02 -0.04 3.93 4.04 3hohA1 SER 14 H 0.06 0.10 -0.10 -0.55 8.46 7.98 3hohA1 SER 14 HA 0.03 0.13 0.47 -0.75 4.49 4.37 3hohA1 SER 14 HB2 0.03 0.08 0.01 -0.04 3.95 4.02 3hohA1 SER 14 HB3 0.02 0.06 0.07 -0.04 3.93 4.05 3hohA1 ASP 15 H 0.09 0.03 -0.32 -0.55 8.40 7.65 3hohA1 ASP 15 HA 0.07 0.13 0.40 -0.75 4.63 4.47 3hohA1 ASP 15 HB2 0.18 0.09 0.16 -0.04 2.71 3.10 3hohA1 ASP 15 HB3 0.17 0.07 -0.01 -0.04 2.70 2.89 3hohA1 VAL 16 H 0.06 0.42 -0.19 -0.55 8.24 7.98 3hohA1 VAL 16 HA -0.11 0.02 0.37 -0.75 4.13 3.65 3hohA1 VAL 16 HB 0.00 0.13 0.11 -0.04 2.12 2.33 3hohA1 VAL 16 HG13 -0.21 -0.00 -0.13 -0.04 0.97 0.59 3hohA1 VAL 16 HG23 -0.30 0.02 -0.07 -0.04 0.95 0.56 3hohA1 SER 17 H 0.01 0.47 -0.14 -0.55 8.46 8.26 3hohA1 SER 17 HA -0.04 0.02 0.34 -0.75 4.49 4.05 3hohA1 SER 17 HB2 0.00 0.03 0.15 -0.04 3.95 4.09 3hohA1 SER 17 HB3 -0.02 0.00 -0.01 -0.04 3.93 3.86 3hohA1 THR 18 H 0.01 0.57 -0.21 -0.55 8.28 8.10 3hohA1 THR 18 HA 0.00 0.03 0.46 -0.75 4.39 4.13 3hohA1 THR 18 HB 0.04 0.10 0.16 -0.04 4.32 4.58 3hohA1 THR 18 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 3hohA1 ALA 19 H 0.03 0.52 -0.08 -0.55 8.40 8.33 3hohA1 ALA 19 HA 0.25 0.01 0.47 -0.75 4.34 4.32 3hohA1 ALA 19 HB3 0.09 0.03 0.12 -0.04 1.41 1.61 3hohA1 GLN 20 H 0.01 0.77 -0.03 -0.55 8.47 8.67 3hohA1 GLN 20 HA -0.06 -0.02 0.29 -0.75 4.36 3.81 3hohA1 GLN 20 HB2 -0.04 -0.03 0.03 -0.04 2.15 2.07 3hohA1 GLN 20 HB3 -0.09 0.09 0.10 -0.04 2.02 2.07 3hohA1 GLN 20 HG2 -0.31 0.04 -0.30 -0.04 2.40 1.78 3hohA1 GLN 20 HG3 -0.17 -0.07 -0.12 -0.04 2.39 2.00 3hohA1 GLN 20 HE21 -0.10 -0.06 -0.33 -0.04 6.97 6.45 3hohA1 GLN 20 HE22 -0.21 -0.02 -0.35 -0.04 7.69 7.07 3hohA1 ALA 21 H -0.10 0.55 -0.28 -0.55 8.40 8.03 3hohA1 ALA 21 HA -0.18 0.00 0.38 -0.75 4.34 3.79 3hohA1 ALA 21 HB3 -0.07 0.03 0.11 -0.04 1.41 1.43 3hohA1 ALA 22 H -0.09 0.45 -0.19 -0.55 8.40 8.02 3hohA1 ALA 22 HA -0.14 0.02 0.48 -0.75 4.34 3.94 3hohA1 ALA 22 HB3 0.09 0.03 0.13 -0.04 1.41 1.62 3hohA1 GLY 23 H -0.71 0.56 -0.05 -0.55 8.43 7.68 3hohA1 GLY 23 HA2 -2.07 0.04 0.40 -0.51 4.01 1.87 3hohA1 GLY 23 HA3 -1.36 0.02 0.27 -0.51 4.01 2.43 3hohA1 TYR 24 H -0.63 0.64 -0.11 -0.55 8.29 7.64 3hohA1 TYR 24 HA -0.49 0.02 0.39 -0.75 4.56 3.72 3hohA1 TYR 24 HB2 -0.95 0.01 0.07 -0.04 3.06 2.15 3hohA1 TYR 24 HB3 -0.42 0.09 0.07 -0.04 2.98 2.68 3hohA1 TYR 24 HD2 -0.20 0.00 -0.09 -0.04 7.15 6.82 3hohA1 TYR 24 HE2 0.02 0.00 -0.05 -0.04 6.85 6.79 3hohA1 LYS 25 H -0.25 0.41 -0.31 -0.55 8.42 7.71 3hohA1 LYS 25 HA -0.17 0.01 0.42 -0.75 4.32 3.83 3hohA1 LYS 25 HB2 -0.11 0.14 0.17 -0.04 1.87 2.03 3hohA1 LYS 25 HB3 -0.16 0.09 0.12 -0.04 1.79 1.81 3hohA1 LYS 25 HG2 -0.07 -0.03 -0.00 -0.04 1.46 1.31 3hohA1 LYS 25 HG3 -0.10 -0.02 -0.09 -0.04 1.46 1.21 3hohA1 LYS 25 HD2 -0.09 -0.01 0.08 -0.04 1.69 1.63 3hohA1 LYS 25 HD3 -0.05 0.00 0.02 -0.04 1.68 1.62 3hohA1 LYS 25 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 3hohA1 LYS 25 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.88 3hohA1 LEU 26 H -0.30 0.44 -0.10 -0.55 8.37 7.87 3hohA1 LEU 26 HA -0.12 -0.02 0.44 -0.75 4.35 3.90 3hohA1 LEU 26 HB2 -0.29 0.12 0.16 -0.04 1.64 1.59 3hohA1 LEU 26 HB3 -0.05 0.18 -0.03 -0.04 1.64 1.70 3hohA1 LEU 26 HG -0.25 0.12 0.05 -0.04 1.64 1.52 3hohA1 LEU 26 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.83 3hohA1 LEU 26 HD23 -0.03 -0.04 -0.06 -0.04 0.89 0.73 3hohA1 HIS 27 H -0.16 0.40 -0.22 -0.55 8.41 7.89 3hohA1 HIS 27 HA -0.17 0.09 0.41 -0.75 4.63 4.21 3hohA1 HIS 27 HB2 -0.14 -0.01 0.06 -0.04 3.26 3.12 3hohA1 HIS 27 HB3 -0.37 0.12 0.17 -0.04 3.20 3.08 3hohA1 HIS 27 HD2 -0.62 0.03 -0.10 -0.04 6.97 6.24 3hohA1 HIS 27 HE1 -0.37 -0.05 -0.08 -0.04 7.75 7.21 3hohA1 GLU 28 H -0.39 0.53 -0.13 -0.55 8.60 8.06 3hohA1 GLU 28 HA -0.47 -0.00 0.42 -0.75 4.29 3.48 3hohA1 GLU 28 HB2 -0.27 0.15 0.20 -0.04 2.09 2.13 3hohA1 GLU 28 HB3 -0.20 -0.07 -0.04 -0.04 1.99 1.65 3hohA1 GLU 28 HG2 -0.36 -0.04 0.05 -0.04 2.34 1.94 3hohA1 GLU 28 HG3 -0.79 0.14 0.05 -0.04 2.34 1.70 3hohA1 ASP 29 H -0.19 0.41 -0.22 -0.55 8.40 7.85 3hohA1 ASP 29 HA -0.11 0.06 0.62 -0.75 4.63 4.45 3hohA1 ASP 29 HB2 -0.09 0.03 0.09 -0.04 2.71 2.70 3hohA1 ASP 29 HB3 -0.07 -0.07 0.11 -0.04 2.70 2.64 3hohA1 GLY 30 H -0.20 0.33 -0.49 -0.55 8.43 7.53 3hohA1 GLY 30 HA2 -0.10 0.03 0.30 -0.51 4.01 3.73 3hohA1 GLY 30 HA3 -0.08 -0.03 0.42 -0.51 4.01 3.81 3hohA1 GLU 31 H -0.05 0.61 0.00 -0.55 8.60 8.61 3hohA1 GLU 31 HA 0.02 0.14 0.89 -0.75 4.29 4.59 3hohA1 GLU 31 HB2 -0.02 -0.05 0.05 -0.04 2.09 2.03 3hohA1 GLU 31 HB3 0.03 -0.02 0.00 -0.04 1.99 1.96 3hohA1 GLU 31 HG2 0.00 0.00 -0.04 -0.04 2.34 2.27 3hohA1 GLU 31 HG3 -0.03 0.12 -0.27 -0.04 2.34 2.12 3hohA1 THR 32 H 0.08 0.21 0.17 -0.55 8.28 8.18 3hohA1 THR 32 HA 0.22 0.40 0.65 -0.75 4.39 4.90 3hohA1 THR 32 HB 0.19 -0.12 -0.37 -0.04 4.32 3.97 3hohA1 THR 32 HG23 0.13 0.04 -0.42 -0.04 1.22 0.92 3hohA1 VAL 33 H 0.38 0.67 0.29 -0.55 8.24 9.02 3hohA1 VAL 33 HA 0.13 0.17 0.85 -0.75 4.13 4.53 3hohA1 VAL 33 HB 0.02 -0.09 -0.18 -0.04 2.12 1.82 3hohA1 VAL 33 HG13 0.12 0.02 -0.26 -0.04 0.97 0.81 3hohA1 VAL 33 HG23 0.43 0.03 -0.14 -0.04 0.95 1.23 3hohA1 GLY 34 H 0.09 0.17 0.17 -0.55 8.43 8.32 3hohA1 GLY 34 HA2 0.15 0.36 0.53 -0.51 4.01 4.54 3hohA1 GLY 34 HA3 0.37 0.07 0.62 -0.51 4.01 4.56 3hohA1 SER 35 H 0.15 0.23 0.20 -0.55 8.46 8.49 3hohA1 SER 35 HA 0.06 0.12 0.43 -0.75 4.49 4.34 3hohA1 SER 35 HB2 0.05 0.03 0.13 -0.04 3.95 4.12 3hohA1 SER 35 HB3 0.07 0.01 0.16 -0.04 3.93 4.13 3hohA1 ASN 36 H 0.12 0.01 -0.34 -0.55 8.53 7.77 3hohA1 ASN 36 HA -0.06 0.23 0.75 -0.75 4.76 4.92 3hohA1 ASN 36 HB2 0.08 -0.09 -0.02 -0.04 2.88 2.81 3hohA1 ASN 36 HB3 -0.57 0.02 -0.06 -0.04 2.79 2.14 3hohA1 ASN 36 HD21 0.10 -0.01 -0.02 -0.04 7.03 7.06 3hohA1 ASN 36 HD22 0.16 -0.02 -0.04 -0.04 7.74 7.80 3hohA1 SER 37 H 0.05 0.33 -0.55 -0.55 8.46 7.75 3hohA1 SER 37 HA 0.15 0.07 0.11 -0.75 4.49 4.07 3hohA1 SER 37 HB2 0.09 0.03 -0.02 -0.04 3.95 4.01 3hohA1 SER 37 HB3 0.06 0.01 -0.11 -0.04 3.93 3.86 3hohA1 TYR 38 H 0.41 0.44 0.14 -0.55 8.29 8.72 3hohA1 TYR 38 HA 0.33 0.08 0.53 -0.75 4.56 4.75 3hohA1 TYR 38 HB2 0.31 -0.04 0.10 -0.04 3.06 3.39 3hohA1 TYR 38 HB3 0.45 0.02 0.12 -0.04 2.98 3.53 3hohA1 TYR 38 HD2 0.03 0.08 -0.03 -0.04 7.15 7.19 3hohA1 TYR 38 HE2 0.01 -0.06 -0.10 -0.04 6.85 6.66 3hohA1 PRO 39 HA 0.59 0.14 0.54 -0.51 4.44 5.20 3hohA1 PRO 39 HB2 0.23 -0.02 -0.05 -0.04 2.28 2.39 3hohA1 PRO 39 HB3 0.45 -0.07 0.06 -0.04 2.02 2.41 3hohA1 PRO 39 HG2 0.16 0.03 0.06 -0.04 2.03 2.24 3hohA1 PRO 39 HG3 0.06 0.16 0.12 -0.04 2.03 2.32 3hohA1 PRO 39 HD2 0.17 0.38 0.44 -0.04 3.68 4.63 3hohA1 PRO 39 HD3 0.03 -0.01 0.17 -0.04 3.65 3.80 3hohA1 HIS 40 H 0.05 0.30 0.33 -0.55 8.41 8.54 3hohA1 HIS 40 HA 0.24 0.17 0.70 -0.75 4.63 4.99 3hohA1 HIS 40 HB2 0.09 -0.11 0.20 -0.04 3.26 3.40 3hohA1 HIS 40 HB3 0.07 0.42 0.06 -0.04 3.20 3.70 3hohA1 HIS 40 HD2 -0.47 0.23 -0.16 -0.04 6.97 6.53 3hohA1 HIS 40 HE1 0.16 -0.11 -0.02 -0.04 7.75 7.74 3hohA1 LYS 41 H 0.28 0.14 0.16 -0.55 8.42 8.45 3hohA1 LYS 41 HA -0.30 0.23 0.60 -0.75 4.32 4.10 3hohA1 LYS 41 HB2 -0.01 0.03 0.13 -0.04 1.87 1.98 3hohA1 LYS 41 HB3 0.05 -0.03 0.12 -0.04 1.79 1.88 3hohA1 LYS 41 HG2 -0.11 -0.10 -0.34 -0.04 1.46 0.87 3hohA1 LYS 41 HG3 -0.32 0.13 0.09 -0.04 1.46 1.32 3hohA1 LYS 41 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 3hohA1 LYS 41 HD3 -0.08 -0.03 -0.04 -0.04 1.68 1.48 3hohA1 LYS 41 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.91 3hohA1 LYS 41 HE3 -0.18 -0.06 0.03 -0.04 2.99 2.74 3hohA1 TYR 42 H -0.10 0.76 0.20 -0.55 8.29 8.61 3hohA1 TYR 42 HA -0.04 0.11 0.79 -0.75 4.56 4.67 3hohA1 TYR 42 HB2 -0.14 0.05 -0.11 -0.04 3.06 2.81 3hohA1 TYR 42 HB3 -0.10 -0.02 -0.15 -0.04 2.98 2.67 3hohA1 TYR 42 HD2 -0.03 0.09 -0.09 -0.04 7.15 7.08 3hohA1 TYR 42 HE2 0.07 0.06 -0.07 -0.04 6.85 6.87 3hohA1 ASN 43 H -0.55 0.19 0.07 -0.55 8.53 7.68 3hohA1 ASN 43 HA -0.21 0.19 0.60 -0.75 4.76 4.59 3hohA1 ASN 43 HB2 -1.30 -0.06 0.04 -0.04 2.88 1.52 3hohA1 ASN 43 HB3 -0.33 0.06 0.07 -0.04 2.79 2.56 3hohA1 ASN 43 HD21 -0.06 0.05 -0.09 -0.04 7.03 6.88 3hohA1 ASN 43 HD22 -0.12 0.02 -0.08 -0.04 7.74 7.53 3hohA1 ASN 44 H -1.42 0.03 -0.24 -0.55 8.53 6.35 3hohA1 ASN 44 HA -0.49 -0.05 0.27 -0.75 4.76 3.73 3hohA1 ASN 44 HB2 0.13 0.04 -0.19 -0.04 2.88 2.81 3hohA1 ASN 44 HB3 -0.00 0.27 0.15 -0.04 2.79 3.16 3hohA1 ASN 44 HD21 -0.20 0.35 0.04 -0.04 7.03 7.18 3hohA1 ASN 44 HD22 0.07 0.07 0.03 -0.04 7.74 7.87 3hohA1 TYR 45 H -0.54 0.05 -0.07 -0.55 8.29 7.19 3hohA1 TYR 45 HA -0.11 0.17 0.34 -0.75 4.56 4.22 3hohA1 TYR 45 HB2 -0.06 -0.05 0.03 -0.04 3.06 2.94 3hohA1 TYR 45 HB3 -0.06 0.07 -0.00 -0.04 2.98 2.95 3hohA1 TYR 45 HD2 -0.03 0.06 -0.04 -0.04 7.15 7.09 3hohA1 TYR 45 HE2 -0.02 0.05 -0.01 -0.04 6.85 6.82 3hohA1 GLU 46 H -0.13 -0.06 -0.27 -0.55 8.60 7.59 3hohA1 GLU 46 HA -0.18 0.13 0.41 -0.75 4.29 3.89 3hohA1 GLU 46 HB2 -0.81 -0.13 -0.04 -0.04 2.09 1.06 3hohA1 GLU 46 HB3 -1.20 0.08 -0.06 -0.04 1.99 0.76 3hohA1 GLU 46 HG2 0.05 0.20 0.05 -0.04 2.34 2.58 3hohA1 GLU 46 HG3 -0.05 0.07 0.08 -0.04 2.34 2.40 3hohA1 GLY 47 H -0.24 0.24 -0.54 -0.55 8.43 7.34 3hohA1 GLY 47 HA2 -0.14 0.11 0.28 -0.51 4.01 3.75 3hohA1 GLY 47 HA3 -0.15 0.08 0.37 -0.51 4.01 3.81 3hohA1 PHE 48 H -0.43 -0.09 -0.12 -0.55 8.34 7.15 3hohA1 PHE 48 HA -0.24 0.12 0.40 -0.75 4.62 4.15 3hohA1 PHE 48 HB2 -1.40 -0.05 -0.05 -0.04 3.15 1.61 3hohA1 PHE 48 HB3 -0.76 0.04 -0.10 -0.04 3.06 2.20 3hohA1 PHE 48 HD2 -0.09 0.01 -0.09 -0.04 7.28 7.07 3hohA1 PHE 48 HE2 0.06 -0.02 -0.11 -0.04 7.38 7.26 3hohA1 PHE 48 HZ 0.12 0.08 -0.63 -0.04 7.32 6.84 3hohA1 ASP 49 H -0.03 0.12 0.07 -0.55 8.40 8.01 3hohA1 ASP 49 HA -0.04 0.19 0.58 -0.75 4.63 4.60 3hohA1 ASP 49 HB2 0.01 -0.05 0.18 -0.04 2.71 2.81 3hohA1 ASP 49 HB3 0.02 0.00 0.18 -0.04 2.70 2.86 3hohA1 PHE 50 H -0.11 0.37 -0.11 -0.55 8.34 7.94 3hohA1 PHE 50 HA -0.02 0.10 0.58 -0.75 4.62 4.52 3hohA1 PHE 50 HB2 -0.03 0.06 0.05 -0.04 3.15 3.18 3hohA1 PHE 50 HB3 -0.04 -0.02 -0.00 -0.04 3.06 2.96 3hohA1 PHE 50 HD2 -0.54 0.11 -0.12 -0.04 7.28 6.69 3hohA1 PHE 50 HE2 -0.20 -0.05 -0.18 -0.04 7.38 6.91 3hohA1 PHE 50 HZ -0.24 -0.05 -0.21 -0.04 7.32 6.78 3hohA1 SER 51 H 0.17 0.15 0.21 -0.55 8.46 8.45 3hohA1 SER 51 HA 0.11 0.15 0.61 -0.75 4.49 4.61 3hohA1 SER 51 HB2 0.07 -0.01 0.07 -0.04 3.95 4.04 3hohA1 SER 51 HB3 0.06 -0.02 0.07 -0.04 3.93 4.00 3hohA1 VAL 52 H 0.14 0.01 -0.06 -0.55 8.24 7.78 3hohA1 VAL 52 HA 0.08 0.14 0.75 -0.75 4.13 4.34 3hohA1 VAL 52 HB 0.07 -0.01 0.00 -0.04 2.12 2.14 3hohA1 VAL 52 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 3hohA1 VAL 52 HG23 0.11 0.01 -0.21 -0.04 0.95 0.82 3hohA1 SER 53 H 0.06 0.06 0.09 -0.55 8.46 8.12 3hohA1 SER 53 HA 0.08 0.15 0.56 -0.75 4.49 4.53 3hohA1 SER 53 HB2 -0.02 0.01 0.12 -0.04 3.95 4.02 3hohA1 SER 53 HB3 0.03 0.01 0.07 -0.04 3.93 3.99 3hohA1 SER 54 H -0.18 0.07 0.11 -0.55 8.46 7.92 3hohA1 SER 54 HA -1.20 0.10 0.27 -0.75 4.49 2.91 3hohA1 SER 54 HB2 -0.47 -0.09 0.16 -0.04 3.95 3.51 3hohA1 SER 54 HB3 -0.52 0.04 0.07 -0.04 3.93 3.48 3hohA1 PRO 55 HA -0.41 0.02 0.41 -0.51 4.44 3.95 3hohA1 PRO 55 HB2 -0.37 0.10 0.01 -0.04 2.28 1.98 3hohA1 PRO 55 HB3 -0.15 0.03 0.11 -0.04 2.02 1.97 3hohA1 PRO 55 HG2 0.11 -0.02 0.07 -0.04 2.03 2.14 3hohA1 PRO 55 HG3 0.07 0.07 0.08 -0.04 2.03 2.20 3hohA1 PRO 55 HD2 -0.01 0.07 0.47 -0.04 3.68 4.17 3hohA1 PRO 55 HD3 -0.05 0.10 0.12 -0.04 3.65 3.77 3hohA1 TYR 56 H -0.31 0.20 0.22 -0.55 8.29 7.85 3hohA1 TYR 56 HA -0.21 0.35 0.99 -0.75 4.56 4.93 3hohA1 TYR 56 HB2 0.02 0.13 0.08 -0.04 3.06 3.25 3hohA1 TYR 56 HB3 -0.14 -0.03 -0.01 -0.04 2.98 2.75 3hohA1 TYR 56 HD2 -0.04 0.06 -0.17 -0.04 7.15 6.95 3hohA1 TYR 56 HE2 0.07 0.06 -0.25 -0.04 6.85 6.68 3hohA1 TYR 57 H -0.28 0.56 0.36 -0.55 8.29 8.39 3hohA1 TYR 57 HA -0.16 0.17 0.92 -0.75 4.56 4.73 3hohA1 TYR 57 HB2 -1.36 -0.03 -0.02 -0.04 3.06 1.61 3hohA1 TYR 57 HB3 -0.42 0.06 -0.12 -0.04 2.98 2.47 3hohA1 TYR 57 HD2 -0.20 0.02 -0.39 -0.04 7.15 6.54 3hohA1 TYR 57 HE2 -0.03 -0.02 -0.17 -0.04 6.85 6.59 3hohA1 GLU 58 H -0.11 0.58 0.26 -0.55 8.60 8.78 3hohA1 GLU 58 HA -0.22 0.29 1.09 -0.75 4.29 4.69 3hohA1 GLU 58 HB2 -0.22 -0.02 -0.02 -0.04 2.09 1.80 3hohA1 GLU 58 HB3 -0.29 -0.10 -0.03 -0.04 1.99 1.54 3hohA1 GLU 58 HG2 -0.24 0.11 -0.03 -0.04 2.34 2.14 3hohA1 GLU 58 HG3 -0.08 -0.02 -0.04 -0.04 2.34 2.16 3hohA1 TRP 59 H 0.00 0.49 0.32 -0.55 7.97 8.23 3hohA1 TRP 59 HA -0.10 0.13 0.73 -0.75 4.62 4.63 3hohA1 TRP 59 HB2 0.28 0.05 -0.15 -0.04 3.23 3.36 3hohA1 TRP 59 HB3 0.16 -0.04 0.01 -0.04 3.23 3.33 3hohA1 TRP 59 HD1 -0.00 -0.16 -0.30 -0.04 7.22 6.71 3hohA1 TRP 59 HE1 0.03 -0.07 0.10 -0.04 10.20 10.21 3hohA1 TRP 59 HE3 0.21 -0.03 0.01 -0.04 7.59 7.75 3hohA1 TRP 59 HZ2 0.12 0.02 -0.03 -0.04 7.44 7.52 3hohA1 TRP 59 HZ3 0.30 0.16 -0.39 -0.04 7.13 7.16 3hohA1 TRP 59 HH2 0.18 0.04 -0.12 -0.04 7.19 7.26 3hohA1 PRO 60 HA -0.56 0.27 0.67 -0.51 4.44 4.31 3hohA1 PRO 60 HB2 -1.22 -0.11 0.04 -0.04 2.28 0.94 3hohA1 PRO 60 HB3 -0.82 0.25 0.11 -0.04 2.02 1.52 3hohA1 PRO 60 HG2 -2.03 -0.02 0.03 -0.04 2.03 -0.04 3hohA1 PRO 60 HG3 -1.49 0.08 -0.01 -0.04 2.03 0.57 3hohA1 PRO 60 HD2 -2.10 0.09 0.17 -0.04 3.68 1.79 3hohA1 PRO 60 HD3 -1.04 0.15 0.16 -0.04 3.65 2.88 3hohA1 ILE 61 H -0.35 0.51 0.14 -0.55 8.25 8.01 3hohA1 ILE 61 HA -0.21 0.13 0.82 -0.75 4.18 4.16 3hohA1 ILE 61 HB -0.26 0.02 -0.08 -0.04 1.89 1.53 3hohA1 ILE 61 HG12 -0.73 -0.01 -0.35 -0.04 1.49 0.36 3hohA1 ILE 61 HG13 -0.22 0.05 -0.04 -0.04 1.21 0.96 3hohA1 ILE 61 HG23 -0.47 -0.01 -0.21 -0.04 0.93 0.19 3hohA1 ILE 61 HD13 -0.54 -0.03 -0.21 -0.04 0.88 0.06 3hohA1 LEU 62 H -0.06 0.26 0.07 -0.55 8.37 8.09 3hohA1 LEU 62 HA 0.01 0.17 0.92 -0.75 4.35 4.70 3hohA1 LEU 62 HB2 0.04 0.20 0.03 -0.04 1.64 1.87 3hohA1 LEU 62 HB3 0.04 -0.15 -0.03 -0.04 1.64 1.45 3hohA1 LEU 62 HG -0.04 0.01 -0.17 -0.04 1.64 1.39 3hohA1 LEU 62 HD13 0.08 -0.01 -0.26 -0.04 0.93 0.70 3hohA1 LEU 62 HD23 -0.04 0.03 -0.15 -0.04 0.89 0.69 3hohA1 SER 63 H 0.12 0.17 0.18 -0.55 8.46 8.38 3hohA1 SER 63 HA 0.18 0.12 0.32 -0.75 4.49 4.35 3hohA1 SER 63 HB2 -0.03 0.07 0.08 -0.04 3.95 4.03 3hohA1 SER 63 HB3 0.05 -0.00 0.14 -0.04 3.93 4.07 3hohA1 SER 64 H 0.06 0.02 -0.21 -0.55 8.46 7.78 3hohA1 SER 64 HA 0.03 0.15 0.43 -0.75 4.49 4.34 3hohA1 SER 64 HB2 0.03 0.06 0.11 -0.04 3.95 4.11 3hohA1 SER 64 HB3 0.03 -0.00 0.07 -0.04 3.93 3.99 3hohA1 GLY 65 H 0.09 0.41 -0.55 -0.55 8.43 7.85 3hohA1 GLY 65 HA2 0.09 0.02 0.29 -0.51 4.01 3.90 3hohA1 GLY 65 HA3 0.06 0.12 0.53 -0.51 4.01 4.21 3hohA1 ASP 66 H 0.05 -0.07 -0.50 -0.55 8.40 7.33 3hohA1 ASP 66 HA 0.05 0.14 0.52 -0.75 4.63 4.59 3hohA1 ASP 66 HB2 0.04 -0.10 -0.11 -0.04 2.71 2.50 3hohA1 ASP 66 HB3 0.04 0.08 -0.02 -0.04 2.70 2.76 3hohA1 VAL 67 H 0.07 0.15 0.10 -0.55 8.24 8.01 3hohA1 VAL 67 HA 0.15 0.09 0.63 -0.75 4.13 4.25 3hohA1 VAL 67 HB 0.11 -0.03 0.09 -0.04 2.12 2.25 3hohA1 VAL 67 HG13 0.29 0.06 -0.11 -0.04 0.97 1.16 3hohA1 VAL 67 HG23 0.10 0.01 -0.03 -0.04 0.95 0.99 3hohA1 TYR 68 H 0.17 0.19 0.11 -0.55 8.29 8.20 3hohA1 TYR 68 HA -0.09 -0.06 0.28 -0.75 4.56 3.95 3hohA1 TYR 68 HB2 -0.53 0.07 0.03 -0.04 3.06 2.60 3hohA1 TYR 68 HB3 -0.91 0.08 0.08 -0.04 2.98 2.19 3hohA1 TYR 68 HD2 -0.54 0.09 -0.16 -0.04 7.15 6.50 3hohA1 TYR 68 HE2 0.02 0.11 -0.57 -0.04 6.85 6.37 3hohA1 SER 69 H -0.45 -0.01 0.09 -0.55 8.46 7.54 3hohA1 SER 69 HA -0.08 0.28 0.77 -0.75 4.49 4.71 3hohA1 SER 69 HB2 -0.05 0.02 0.18 -0.04 3.95 4.06 3hohA1 SER 69 HB3 -0.01 0.13 -0.09 -0.04 3.93 3.91 3hohA1 GLY 70 H -1.80 0.12 -0.13 -0.55 8.43 6.08 3hohA1 GLY 70 HA2 -0.23 -0.00 0.14 -0.51 4.01 3.41 3hohA1 GLY 70 HA3 -0.15 0.22 0.76 -0.51 4.01 4.32 3hohA1 GLY 71 H -0.37 -0.05 -0.23 -0.55 8.43 7.22 3hohA1 GLY 71 HA2 0.01 0.17 0.51 -0.51 4.01 4.20 3hohA1 GLY 71 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.81 3hohA1 SER 72 H 0.08 0.12 0.09 -0.55 8.46 8.20 3hohA1 SER 72 HA 0.11 0.17 0.57 -0.75 4.49 4.59 3hohA1 SER 72 HB2 0.05 0.01 0.14 -0.04 3.95 4.11 3hohA1 SER 72 HB3 0.05 -0.02 0.13 -0.04 3.93 4.05 3hohA1 PRO 73 HA -0.43 0.03 0.42 -0.51 4.44 3.95 3hohA1 PRO 73 HB2 -0.44 0.11 -0.05 -0.04 2.28 1.86 3hohA1 PRO 73 HB3 -0.71 -0.01 0.04 -0.04 2.02 1.30 3hohA1 PRO 73 HG2 -0.01 0.08 0.08 -0.04 2.03 2.14 3hohA1 PRO 73 HG3 0.11 0.03 0.05 -0.04 2.03 2.18 3hohA1 PRO 73 HD2 0.08 0.03 0.27 -0.04 3.68 4.02 3hohA1 PRO 73 HD3 0.20 0.32 0.27 -0.04 3.65 4.39 3hohA1 GLY 74 H -0.02 0.04 -0.16 -0.55 8.43 7.75 3hohA1 GLY 74 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 3hohA1 GLY 74 HA3 -0.02 0.06 0.51 -0.51 4.01 4.05 3hohA1 ALA 75 H 0.03 0.07 0.20 -0.55 8.40 8.15 3hohA1 ALA 75 HA 0.17 0.30 0.76 -0.75 4.34 4.81 3hohA1 ALA 75 HB3 0.09 -0.05 0.11 -0.04 1.41 1.53 3hohA1 ASP 76 H -0.01 0.10 0.07 -0.55 8.40 8.02 3hohA1 ASP 76 HA -0.01 0.24 1.04 -0.75 4.63 5.14 3hohA1 ASP 76 HB2 -0.06 0.17 0.14 -0.04 2.71 2.92 3hohA1 ASP 76 HB3 -0.06 0.06 0.07 -0.04 2.70 2.74 3hohA1 ARG 77 H -0.17 0.71 0.37 -0.55 8.46 8.82 3hohA1 ARG 77 HA -0.28 0.19 0.97 -0.75 4.34 4.46 3hohA1 ARG 77 HB2 -0.41 -0.11 -0.10 -0.04 1.90 1.25 3hohA1 ARG 77 HB3 -0.30 0.01 -0.07 -0.04 1.80 1.40 3hohA1 ARG 77 HG2 -0.03 -0.03 -0.63 -0.04 1.67 0.93 3hohA1 ARG 77 HG3 -0.12 -0.02 -0.24 -0.04 1.67 1.24 3hohA1 ARG 77 HD2 -0.30 -0.07 -0.34 -0.04 3.22 2.47 3hohA1 ARG 77 HD3 -0.39 0.10 -0.29 -0.04 3.22 2.60 3hohA1 VAL 78 H -0.14 0.79 0.36 -0.55 8.24 8.71 3hohA1 VAL 78 HA -0.24 0.15 1.04 -0.75 4.13 4.33 3hohA1 VAL 78 HB -0.04 0.01 0.06 -0.04 2.12 2.11 3hohA1 VAL 78 HG13 -0.20 -0.01 -0.04 -0.04 0.97 0.68 3hohA1 VAL 78 HG23 0.24 0.04 -0.09 -0.04 0.95 1.09 3hohA1 VAL 79 H -0.25 0.66 0.37 -0.55 8.24 8.46 3hohA1 VAL 79 HA -0.30 0.48 1.17 -0.75 4.13 4.73 3hohA1 VAL 79 HB -0.60 -0.10 0.09 -0.04 2.12 1.47 3hohA1 VAL 79 HG13 -0.44 0.01 -0.14 -0.04 0.97 0.35 3hohA1 VAL 79 HG23 -0.66 -0.01 -0.27 -0.04 0.95 -0.03 3hohA1 PHE 80 H -0.54 0.53 0.32 -0.55 8.34 8.11 3hohA1 PHE 80 HA -0.08 0.18 1.03 -0.75 4.62 5.00 3hohA1 PHE 80 HB2 -0.04 -0.01 0.03 -0.04 3.15 3.09 3hohA1 PHE 80 HB3 -0.07 -0.06 -0.14 -0.04 3.06 2.75 3hohA1 PHE 80 HD2 0.07 0.08 -0.22 -0.04 7.28 7.18 3hohA1 PHE 80 HE2 -0.15 0.01 -0.18 -0.04 7.38 7.02 3hohA1 PHE 80 HZ -0.15 0.12 -0.36 -0.04 7.32 6.88 3hohA1 ASN 81 H 0.20 0.19 0.24 -0.55 8.53 8.61 3hohA1 ASN 81 HA 0.14 0.42 1.11 -0.75 4.76 5.68 3hohA1 ASN 81 HB2 -0.01 0.14 0.15 -0.04 2.88 3.12 3hohA1 ASN 81 HB3 0.10 0.02 -0.04 -0.04 2.79 2.83 3hohA1 ASN 81 HD21 0.03 -0.08 -0.01 -0.04 7.03 6.93 3hohA1 ASN 81 HD22 0.03 0.48 0.01 -0.04 7.74 8.22 3hohA1 GLU 82 H 0.13 0.32 0.12 -0.55 8.60 8.62 3hohA1 GLU 82 HA 0.34 0.14 0.41 -0.75 4.29 4.43 3hohA1 GLU 82 HB2 0.12 0.01 0.07 -0.04 2.09 2.25 3hohA1 GLU 82 HB3 0.17 0.03 0.07 -0.04 1.99 2.22 3hohA1 GLU 82 HG2 0.24 0.03 0.07 -0.04 2.34 2.64 3hohA1 GLU 82 HG3 0.15 0.01 0.06 -0.04 2.34 2.52 3hohA1 ASN 83 H 0.09 0.03 -0.28 -0.55 8.53 7.82 3hohA1 ASN 83 HA 0.04 0.21 0.62 -0.75 4.76 4.88 3hohA1 ASN 83 HB2 0.00 -0.08 -0.05 -0.04 2.88 2.71 3hohA1 ASN 83 HB3 -0.01 0.04 0.07 -0.04 2.79 2.85 3hohA1 ASN 83 HD21 0.02 0.03 -0.01 -0.04 7.03 7.02 3hohA1 ASN 83 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 3hohA1 ASN 84 H 0.01 0.35 -0.48 -0.55 8.53 7.87 3hohA1 ASN 84 HA -0.35 0.08 0.25 -0.75 4.76 3.98 3hohA1 ASN 84 HB2 -1.79 0.04 -0.20 -0.04 2.88 0.90 3hohA1 ASN 84 HB3 -0.52 0.15 0.19 -0.04 2.79 2.56 3hohA1 ASN 84 HD21 -0.35 -0.04 -0.03 -0.04 7.03 6.58 3hohA1 ASN 84 HD22 -0.45 0.03 0.00 -0.04 7.74 7.27 3hohA1 GLN 85 H -0.00 -0.05 -0.11 -0.55 8.47 7.76 3hohA1 GLN 85 HA -0.05 0.20 0.74 -0.75 4.36 4.49 3hohA1 GLN 85 HB2 0.02 -0.08 -0.03 -0.04 2.15 2.01 3hohA1 GLN 85 HB3 -0.00 0.08 -0.06 -0.04 2.02 2.00 3hohA1 GLN 85 HG2 -0.03 0.08 -0.09 -0.04 2.40 2.32 3hohA1 GLN 85 HG3 -0.02 -0.04 -0.29 -0.04 2.39 1.99 3hohA1 GLN 85 HE21 0.01 0.00 -0.01 -0.04 6.97 6.94 3hohA1 GLN 85 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 3hohA1 LEU 86 H -0.03 0.17 0.08 -0.55 8.37 8.03 3hohA1 LEU 86 HA -0.03 0.11 0.60 -0.75 4.35 4.27 3hohA1 LEU 86 HB2 -0.05 0.01 0.05 -0.04 1.64 1.61 3hohA1 LEU 86 HB3 -0.03 -0.00 0.13 -0.04 1.64 1.70 3hohA1 LEU 86 HG -0.11 -0.00 -0.35 -0.04 1.64 1.13 3hohA1 LEU 86 HD13 -0.15 0.05 -0.02 -0.04 0.93 0.77 3hohA1 LEU 86 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.68 3hohA1 ALA 87 H -0.18 0.73 0.48 -0.55 8.40 8.88 3hohA1 ALA 87 HA -0.23 0.01 0.59 -0.75 4.34 3.96 3hohA1 ALA 87 HB3 -0.86 -0.01 -0.07 -0.04 1.41 0.42 3hohA1 GLY 88 H -0.35 0.37 0.26 -0.55 8.43 8.17 3hohA1 GLY 88 HA2 -0.13 0.09 0.28 -0.51 4.01 3.74 3hohA1 GLY 88 HA3 -0.14 0.09 0.39 -0.51 4.01 3.85 3hohA1 VAL 89 H -0.18 0.30 0.18 -0.55 8.24 7.99 3hohA1 VAL 89 HA -0.30 0.25 1.07 -0.75 4.13 4.39 3hohA1 VAL 89 HB -0.29 0.01 0.14 -0.04 2.12 1.94 3hohA1 VAL 89 HG13 -0.25 0.01 -0.08 -0.04 0.97 0.61 3hohA1 VAL 89 HG23 -0.77 -0.02 -0.13 -0.04 0.95 -0.00 3hohA1 ILE 90 H -0.29 0.56 0.27 -0.55 8.25 8.24 3hohA1 ILE 90 HA -0.17 0.17 1.08 -0.75 4.18 4.51 3hohA1 ILE 90 HB -0.15 0.01 -0.00 -0.04 1.89 1.70 3hohA1 ILE 90 HG12 -0.53 0.01 -0.14 -0.04 1.49 0.80 3hohA1 ILE 90 HG13 -0.62 0.00 -0.20 -0.04 1.21 0.35 3hohA1 ILE 90 HG23 -0.50 -0.03 -0.32 -0.04 0.93 0.04 3hohA1 ILE 90 HD13 -1.29 -0.01 -0.18 -0.04 0.88 -0.64 3hohA1 THR 91 H 0.13 0.53 0.34 -0.55 8.28 8.73 3hohA1 THR 91 HA 0.10 0.27 0.83 -0.75 4.39 4.84 3hohA1 THR 91 HB 0.05 0.03 -0.24 -0.04 4.32 4.13 3hohA1 THR 91 HG23 0.07 0.05 -0.15 -0.04 1.22 1.15 3hohA1 HIS 92 H 0.11 0.48 0.28 -0.55 8.41 8.74 3hohA1 HIS 92 HA -0.09 0.33 0.70 -0.75 4.63 4.82 3hohA1 HIS 92 HB2 -0.03 -0.12 0.15 -0.04 3.26 3.23 3hohA1 HIS 92 HB3 -0.08 0.02 0.04 -0.04 3.20 3.13 3hohA1 HIS 92 HD2 -0.01 0.02 0.00 -0.04 6.97 6.94 3hohA1 HIS 92 HE1 -0.79 0.15 -0.21 -0.04 7.75 6.86 3hohA1 GLN 93 H 0.10 -0.03 -0.09 -0.55 8.47 7.90 3hohA1 GLN 93 HA 0.06 0.04 0.41 -0.75 4.36 4.11 3hohA1 GLN 93 HB2 0.06 -0.00 -0.05 -0.04 2.15 2.12 3hohA1 GLN 93 HB3 0.04 0.01 -0.01 -0.04 2.02 2.02 3hohA1 GLN 93 HG2 0.05 0.04 0.04 -0.04 2.40 2.49 3hohA1 GLN 93 HG3 0.07 -0.08 0.02 -0.04 2.39 2.37 3hohA1 GLN 93 HE21 0.05 0.05 0.08 -0.04 6.97 7.11 3hohA1 GLN 93 HE22 0.07 -0.08 -0.03 -0.04 7.69 7.62 3hohA1 GLY 94 H 0.04 0.12 0.20 -0.55 8.43 8.24 3hohA1 GLY 94 HA2 0.03 -0.02 0.32 -0.51 4.01 3.83 3hohA1 GLY 94 HA3 0.04 0.08 0.49 -0.51 4.01 4.12 3hohA1 ALA 95 H 0.05 0.43 -0.14 -0.55 8.40 8.20 3hohA1 ALA 95 HA 0.05 0.13 0.81 -0.75 4.34 4.58 3hohA1 ALA 95 HB3 0.08 0.02 -0.24 -0.04 1.41 1.23 3hohA1 SER 96 H 0.03 0.12 0.09 -0.55 8.46 8.15 3hohA1 SER 96 HA 0.00 0.17 0.84 -0.75 4.49 4.75 3hohA1 SER 96 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 3hohA1 SER 96 HB3 0.01 0.03 0.02 -0.04 3.93 3.94 3hohA1 GLY 97 H -0.02 0.11 0.15 -0.55 8.43 8.13 3hohA1 GLY 97 HA2 -0.04 0.04 0.34 -0.51 4.01 3.84 3hohA1 GLY 97 HA3 -0.02 -0.01 0.41 -0.51 4.01 3.88 3hohA1 ASN 98 H -0.02 0.10 0.13 -0.55 8.53 8.19 3hohA1 ASN 98 HA -0.22 0.21 0.75 -0.75 4.76 4.74 3hohA1 ASN 98 HB2 -0.05 -0.03 0.04 -0.04 2.88 2.80 3hohA1 ASN 98 HB3 0.02 -0.02 0.10 -0.04 2.79 2.86 3hohA1 ASN 98 HD21 0.17 0.01 0.01 -0.04 7.03 7.18 3hohA1 ASN 98 HD22 0.11 -0.02 0.03 -0.04 7.74 7.82 3hohA1 ASN 99 H 0.00 0.44 -0.35 -0.55 8.53 8.08 3hohA1 ASN 99 HA 0.08 0.03 0.62 -0.75 4.76 4.73 3hohA1 ASN 99 HB2 0.05 0.05 0.03 -0.04 2.88 2.97 3hohA1 ASN 99 HB3 0.08 0.01 0.07 -0.04 2.79 2.91 3hohA1 ASN 99 HD21 0.01 -0.07 -0.04 -0.04 7.03 6.88 3hohA1 ASN 99 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 3hohA1 PHE 100 H 0.29 0.09 0.15 -0.55 8.34 8.32 3hohA1 PHE 100 HA 0.06 0.38 0.85 -0.75 4.62 5.17 3hohA1 PHE 100 HB2 0.34 -0.12 -0.04 -0.04 3.15 3.30 3hohA1 PHE 100 HB3 0.18 -0.03 -0.09 -0.04 3.06 3.09 3hohA1 PHE 100 HD2 0.01 -0.08 -0.22 -0.04 7.28 6.94 3hohA1 PHE 100 HE2 -0.11 0.02 -0.16 -0.04 7.38 7.09 3hohA1 PHE 100 HZ 0.06 0.01 -0.15 -0.04 7.32 7.21 3hohA1 VAL 101 H 0.27 0.58 0.32 -0.55 8.24 8.86 3hohA1 VAL 101 HA 0.37 0.11 0.75 -0.75 4.13 4.61 3hohA1 VAL 101 HB 0.12 0.01 0.07 -0.04 2.12 2.28 3hohA1 VAL 101 HG13 0.13 0.01 -0.22 -0.04 0.97 0.84 3hohA1 VAL 101 HG23 0.09 0.03 -0.14 -0.04 0.95 0.90 3hohA1 GLU 102 H 0.04 0.13 0.12 -0.55 8.60 8.35 3hohA1 GLU 102 HA -0.29 0.06 0.76 -0.75 4.29 4.06 3hohA1 CYS 103 H -0.08 0.67 0.40 -0.55 8.50 8.94 3hohA1 CYS 103 HA 0.04 0.14 0.70 -0.75 4.58 4.70 3hohA1 CYS 103 HB2 0.06 -0.03 -0.02 -0.04 2.97 2.94 3hohA1 CYS 103 HB3 0.12 -0.02 -0.42 -0.04 2.97 2.61 3hohA1 THR 104 H 0.05 0.32 0.18 -0.55 8.28 8.28 3hohA1 THR 104 HA 0.04 0.26 0.75 -0.75 4.39 4.69 3hohA1 THR 104 HB 0.01 0.02 0.09 -0.04 4.32 4.40 3hohA1 THR 104 HG23 0.02 0.04 -0.09 -0.04 1.22 1.14