============================================================================= 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 14.406 8.606 82.620 -99.200 -91.000 TYR 11 0.840 9.153 9.088 88.773 -99.200 -91.000 TYR 24 0.840 11.012 -8.792 80.999 -99.200 -91.000 HIS 27 0.900 5.473 -9.410 78.983 -99.200 -91.000 TYR 38 0.840 -1.835 0.028 84.487 -99.200 -91.000 HIS 40 0.900 -2.430 -1.286 79.491 -99.200 -91.000 TYR 42 0.840 2.540 3.681 74.878 -99.200 -91.000 TYR 45 0.840 -3.771 3.808 70.378 -99.200 -91.000 PHE 48 1.000 5.448 9.655 73.244 -99.200 -91.000 PHE 50 1.000 8.745 4.777 72.908 -99.200 -91.000 TYR 56 0.840 7.609 0.030 71.709 -99.200 -91.000 TYR 57 0.840 4.416 -6.153 76.531 -99.200 -91.000 TRP 59 1.040 5.207 -1.585 86.514 -99.200 -91.000 TRP6 59 1.020 3.609 -3.131 87.306 -99.200 -91.000 TYR 68 0.840 -0.145 -0.262 89.977 -99.200 -91.000 PHE 80 1.000 7.817 -3.724 80.754 -99.200 -91.000 HIS 92 0.900 -2.388 9.410 81.112 -99.200 -91.000 PHE 100 1.000 0.226 7.522 78.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hohB1 ALA 1 HA -0.00 0.01 0.12 -0.75 4.34 3.71 3hohB1 ALA 1 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 3hohB1 CYS 2 H -0.01 0.14 -0.02 -0.55 8.50 8.06 3hohB1 CYS 2 HA 0.01 0.12 0.54 -0.75 4.58 4.49 3hohB1 CYS 2 HB2 -0.01 -0.02 0.07 -0.04 2.97 2.96 3hohB1 CYS 2 HB3 -0.02 0.02 0.15 -0.04 2.97 3.09 3hohB1 ASP 3 H 0.02 0.47 0.11 -0.55 8.40 8.46 3hohB1 ASP 3 HA -0.16 0.09 0.54 -0.75 4.63 4.35 3hohB1 ASP 3 HB2 0.02 -0.02 0.05 -0.04 2.71 2.72 3hohB1 ASP 3 HB3 -0.33 -0.01 0.02 -0.04 2.70 2.33 3hohB1 TYR 4 H 0.16 0.46 0.10 -0.55 8.29 8.45 3hohB1 TYR 4 HA 0.03 0.23 0.79 -0.75 4.56 4.85 3hohB1 TYR 4 HB2 0.14 -0.09 -0.01 -0.04 3.06 3.07 3hohB1 TYR 4 HB3 0.07 -0.01 -0.14 -0.04 2.98 2.86 3hohB1 TYR 4 HD2 0.01 0.01 -0.21 -0.04 7.15 6.92 3hohB1 TYR 4 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.68 3hohB1 THR 5 H 0.10 0.56 0.02 -0.55 8.28 8.41 3hohB1 THR 5 HA 0.05 0.26 1.01 -0.75 4.39 4.96 3hohB1 THR 5 HB 0.03 -0.07 0.19 -0.04 4.32 4.42 3hohB1 THR 5 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.07 3hohB1 CYS 6 H 0.08 0.60 0.03 -0.55 8.50 8.66 3hohB1 CYS 6 HA 0.08 0.14 0.80 -0.75 4.58 4.85 3hohB1 CYS 6 HB2 0.21 -0.04 0.10 -0.04 2.97 3.19 3hohB1 CYS 6 HB3 0.12 -0.05 -0.04 -0.04 2.97 2.97 3hohB1 GLY 7 H 0.05 0.26 -0.04 -0.55 8.43 8.15 3hohB1 GLY 7 HA2 0.03 0.09 0.26 -0.51 4.01 3.88 3hohB1 GLY 7 HA3 0.04 -0.06 0.41 -0.51 4.01 3.88 3hohB1 SER 8 H 0.01 0.08 0.19 -0.55 8.46 8.20 3hohB1 SER 8 HA -0.01 0.17 0.55 -0.75 4.49 4.45 3hohB1 SER 8 HB2 -0.01 0.03 0.15 -0.04 3.95 4.07 3hohB1 SER 8 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 3hohB1 ASN 9 H -0.02 0.53 -0.27 -0.55 8.53 8.23 3hohB1 ASN 9 HA -0.15 0.15 0.88 -0.75 4.76 4.89 3hohB1 ASN 9 HB2 -0.04 0.11 0.12 -0.04 2.88 3.03 3hohB1 ASN 9 HB3 -0.43 -0.00 -0.04 -0.04 2.79 2.27 3hohB1 ASN 9 HD21 0.03 -0.05 0.04 -0.04 7.03 7.01 3hohB1 ASN 9 HD22 0.08 0.00 0.04 -0.04 7.74 7.82 3hohB1 CYS 10 H -0.28 0.22 0.16 -0.55 8.50 8.05 3hohB1 CYS 10 HA -0.10 0.28 1.01 -0.75 4.58 5.01 3hohB1 CYS 10 HB2 -0.07 0.04 -0.13 -0.04 2.97 2.77 3hohB1 CYS 10 HB3 -0.10 -0.01 0.10 -0.04 2.97 2.92 3hohB1 TYR 11 H 0.11 0.71 0.32 -0.55 8.29 8.87 3hohB1 TYR 11 HA 0.04 0.19 1.02 -0.75 4.56 5.06 3hohB1 TYR 11 HB2 0.11 -0.01 0.01 -0.04 3.06 3.13 3hohB1 TYR 11 HB3 0.05 -0.01 -0.01 -0.04 2.98 2.98 3hohB1 TYR 11 HD2 0.02 0.01 -0.15 -0.04 7.15 7.00 3hohB1 TYR 11 HE2 -0.01 0.05 -0.36 -0.04 6.85 6.49 3hohB1 SER 12 H 0.18 0.09 0.23 -0.55 8.46 8.42 3hohB1 SER 12 HA 0.10 0.32 0.90 -0.75 4.49 5.06 3hohB1 SER 12 HB2 0.06 0.05 0.23 -0.04 3.95 4.24 3hohB1 SER 12 HB3 0.06 0.21 0.15 -0.04 3.93 4.31 3hohB1 SER 13 H 0.08 0.30 0.20 -0.55 8.46 8.49 3hohB1 SER 13 HA 0.21 0.10 0.40 -0.75 4.49 4.45 3hohB1 SER 13 HB2 0.05 0.02 0.12 -0.04 3.95 4.09 3hohB1 SER 13 HB3 0.07 0.05 0.04 -0.04 3.93 4.04 3hohB1 SER 14 H 0.06 0.11 -0.19 -0.55 8.46 7.89 3hohB1 SER 14 HA 0.02 0.12 0.44 -0.75 4.49 4.32 3hohB1 SER 14 HB2 0.03 0.03 0.09 -0.04 3.95 4.06 3hohB1 SER 14 HB3 0.04 0.02 0.02 -0.04 3.93 3.97 3hohB1 ASP 15 H 0.08 0.10 -0.25 -0.55 8.40 7.79 3hohB1 ASP 15 HA 0.06 0.12 0.44 -0.75 4.63 4.49 3hohB1 ASP 15 HB2 0.17 0.10 0.17 -0.04 2.71 3.11 3hohB1 ASP 15 HB3 0.16 0.05 -0.01 -0.04 2.70 2.85 3hohB1 VAL 16 H 0.03 0.40 -0.18 -0.55 8.24 7.93 3hohB1 VAL 16 HA -0.15 0.03 0.41 -0.75 4.13 3.67 3hohB1 VAL 16 HB -0.03 0.11 0.11 -0.04 2.12 2.27 3hohB1 VAL 16 HG13 -0.26 -0.00 -0.13 -0.04 0.97 0.54 3hohB1 VAL 16 HG23 -0.29 0.03 -0.08 -0.04 0.95 0.57 3hohB1 SER 17 H -0.01 0.50 -0.15 -0.55 8.46 8.25 3hohB1 SER 17 HA -0.06 0.03 0.36 -0.75 4.49 4.07 3hohB1 SER 17 HB2 -0.01 0.11 0.14 -0.04 3.95 4.15 3hohB1 SER 17 HB3 -0.01 0.05 0.12 -0.04 3.93 4.06 3hohB1 THR 18 H -0.00 0.46 -0.23 -0.55 8.28 7.95 3hohB1 THR 18 HA -0.01 0.04 0.47 -0.75 4.39 4.13 3hohB1 THR 18 HB 0.03 0.10 0.15 -0.04 4.32 4.55 3hohB1 THR 18 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.15 3hohB1 ALA 19 H 0.02 0.47 -0.13 -0.55 8.40 8.21 3hohB1 ALA 19 HA 0.23 0.00 0.48 -0.75 4.34 4.30 3hohB1 ALA 19 HB3 0.09 0.04 0.13 -0.04 1.41 1.62 3hohB1 GLN 20 H -0.03 0.62 -0.14 -0.55 8.47 8.37 3hohB1 GLN 20 HA -0.14 -0.01 0.33 -0.75 4.36 3.79 3hohB1 GLN 20 HB2 -0.08 0.01 0.05 -0.04 2.15 2.09 3hohB1 GLN 20 HB3 -0.13 0.11 0.11 -0.04 2.02 2.07 3hohB1 GLN 20 HG2 -0.36 0.02 -0.26 -0.04 2.40 1.75 3hohB1 GLN 20 HG3 -0.20 -0.06 -0.11 -0.04 2.39 1.97 3hohB1 GLN 20 HE21 -0.12 -0.03 -0.25 -0.04 6.97 6.53 3hohB1 GLN 20 HE22 -0.24 -0.05 -0.33 -0.04 7.69 7.03 3hohB1 ALA 21 H -0.12 0.50 -0.21 -0.55 8.40 8.02 3hohB1 ALA 21 HA -0.18 0.02 0.40 -0.75 4.34 3.83 3hohB1 ALA 21 HB3 -0.08 0.03 0.11 -0.04 1.41 1.43 3hohB1 ALA 22 H -0.12 0.43 -0.21 -0.55 8.40 7.95 3hohB1 ALA 22 HA -0.15 0.01 0.41 -0.75 4.34 3.86 3hohB1 ALA 22 HB3 0.08 0.04 0.13 -0.04 1.41 1.62 3hohB1 GLY 23 H -0.80 0.50 -0.10 -0.55 8.43 7.47 3hohB1 GLY 23 HA2 -2.05 0.05 0.41 -0.51 4.01 1.91 3hohB1 GLY 23 HA3 -1.32 0.03 0.27 -0.51 4.01 2.48 3hohB1 TYR 24 H -0.61 0.62 -0.11 -0.55 8.29 7.64 3hohB1 TYR 24 HA -0.45 0.03 0.43 -0.75 4.56 3.83 3hohB1 TYR 24 HB2 -0.95 0.01 0.07 -0.04 3.06 2.16 3hohB1 TYR 24 HB3 -0.42 0.07 0.08 -0.04 2.98 2.67 3hohB1 TYR 24 HD2 -0.20 0.01 -0.08 -0.04 7.15 6.83 3hohB1 TYR 24 HE2 0.02 0.04 -0.05 -0.04 6.85 6.82 3hohB1 LYS 25 H -0.26 0.47 -0.28 -0.55 8.42 7.79 3hohB1 LYS 25 HA -0.18 0.00 0.40 -0.75 4.32 3.79 3hohB1 LYS 25 HB2 -0.12 0.09 0.14 -0.04 1.87 1.94 3hohB1 LYS 25 HB3 -0.18 0.16 0.16 -0.04 1.79 1.89 3hohB1 LYS 25 HG2 -0.08 -0.03 -0.02 -0.04 1.46 1.29 3hohB1 LYS 25 HG3 -0.10 -0.02 -0.16 -0.04 1.46 1.13 3hohB1 LYS 25 HD2 -0.09 -0.01 0.05 -0.04 1.69 1.61 3hohB1 LYS 25 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 3hohB1 LYS 25 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 3hohB1 LYS 25 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3hohB1 LEU 26 H -0.30 0.44 -0.12 -0.55 8.37 7.84 3hohB1 LEU 26 HA -0.11 -0.03 0.46 -0.75 4.35 3.92 3hohB1 LEU 26 HB2 -0.27 0.11 0.17 -0.04 1.64 1.61 3hohB1 LEU 26 HB3 -0.02 0.21 0.00 -0.04 1.64 1.79 3hohB1 LEU 26 HG -0.19 0.12 0.06 -0.04 1.64 1.59 3hohB1 LEU 26 HD13 0.18 -0.02 -0.11 -0.04 0.93 0.94 3hohB1 LEU 26 HD23 -0.00 -0.03 -0.07 -0.04 0.89 0.74 3hohB1 HIS 27 H -0.15 0.40 -0.22 -0.55 8.41 7.89 3hohB1 HIS 27 HA -0.17 0.08 0.41 -0.75 4.63 4.20 3hohB1 HIS 27 HB2 -0.14 -0.01 0.06 -0.04 3.26 3.13 3hohB1 HIS 27 HB3 -0.37 0.10 0.17 -0.04 3.20 3.06 3hohB1 HIS 27 HD2 -0.49 0.04 -0.11 -0.04 6.97 6.36 3hohB1 HIS 27 HE1 -0.30 -0.05 -0.06 -0.04 7.75 7.30 3hohB1 GLU 28 H -0.38 0.47 -0.22 -0.55 8.60 7.93 3hohB1 GLU 28 HA -0.44 0.03 0.50 -0.75 4.29 3.64 3hohB1 GLU 28 HB2 -0.30 0.12 0.20 -0.04 2.09 2.07 3hohB1 GLU 28 HB3 -0.21 -0.07 -0.01 -0.04 1.99 1.66 3hohB1 GLU 28 HG2 -0.39 -0.03 0.04 -0.04 2.34 1.92 3hohB1 GLU 28 HG3 -0.93 0.11 0.03 -0.04 2.34 1.51 3hohB1 ASP 29 H -0.18 0.43 -0.12 -0.55 8.40 7.98 3hohB1 ASP 29 HA -0.10 0.04 0.53 -0.75 4.63 4.34 3hohB1 ASP 29 HB2 -0.08 0.03 0.10 -0.04 2.71 2.72 3hohB1 ASP 29 HB3 -0.06 -0.07 0.11 -0.04 2.70 2.63 3hohB1 GLY 30 H -0.19 0.23 -0.70 -0.55 8.43 7.22 3hohB1 GLY 30 HA2 -0.12 0.06 0.27 -0.51 4.01 3.71 3hohB1 GLY 30 HA3 -0.08 -0.03 0.39 -0.51 4.01 3.77 3hohB1 GLU 31 H -0.05 0.52 -0.02 -0.55 8.60 8.50 3hohB1 GLU 31 HA 0.02 0.14 0.89 -0.75 4.29 4.58 3hohB1 GLU 31 HB2 0.00 -0.05 -0.02 -0.04 2.09 1.99 3hohB1 GLU 31 HB3 0.04 -0.02 0.04 -0.04 1.99 2.00 3hohB1 GLU 31 HG2 -0.00 0.00 -0.09 -0.04 2.34 2.20 3hohB1 GLU 31 HG3 -0.03 0.14 -0.39 -0.04 2.34 2.02 3hohB1 THR 32 H 0.08 0.18 0.17 -0.55 8.28 8.16 3hohB1 THR 32 HA 0.22 0.40 0.78 -0.75 4.39 5.04 3hohB1 THR 32 HB 0.18 -0.12 -0.23 -0.04 4.32 4.11 3hohB1 THR 32 HG23 0.13 0.04 -0.42 -0.04 1.22 0.93 3hohB1 VAL 33 H 0.36 0.67 0.31 -0.55 8.24 9.03 3hohB1 VAL 33 HA 0.14 0.16 0.70 -0.75 4.13 4.37 3hohB1 VAL 33 HB 0.08 -0.09 -0.10 -0.04 2.12 1.97 3hohB1 VAL 33 HG13 0.13 0.02 -0.20 -0.04 0.97 0.88 3hohB1 VAL 33 HG23 0.44 0.01 -0.21 -0.04 0.95 1.15 3hohB1 GLY 34 H 0.11 0.16 0.18 -0.55 8.43 8.33 3hohB1 GLY 34 HA2 0.17 0.32 0.50 -0.51 4.01 4.49 3hohB1 GLY 34 HA3 0.41 0.05 0.54 -0.51 4.01 4.51 3hohB1 SER 35 H 0.15 0.21 0.18 -0.55 8.46 8.45 3hohB1 SER 35 HA 0.05 0.11 0.41 -0.75 4.49 4.31 3hohB1 SER 35 HB2 0.04 0.04 0.08 -0.04 3.95 4.07 3hohB1 SER 35 HB3 0.06 0.01 0.14 -0.04 3.93 4.10 3hohB1 ASN 36 H 0.04 0.02 -0.22 -0.55 8.53 7.82 3hohB1 ASN 36 HA -0.10 0.21 0.73 -0.75 4.76 4.84 3hohB1 ASN 36 HB2 -0.34 -0.06 -0.00 -0.04 2.88 2.44 3hohB1 ASN 36 HB3 -0.44 0.06 0.05 -0.04 2.79 2.41 3hohB1 ASN 36 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.94 3hohB1 ASN 36 HD22 -0.11 0.05 0.03 -0.04 7.74 7.67 3hohB1 SER 37 H -0.00 0.36 -0.59 -0.55 8.46 7.67 3hohB1 SER 37 HA 0.10 0.06 0.16 -0.75 4.49 4.05 3hohB1 SER 37 HB2 -0.02 0.09 -0.10 -0.04 3.95 3.88 3hohB1 SER 37 HB3 0.07 0.02 0.01 -0.04 3.93 3.99 3hohB1 TYR 38 H 0.31 0.58 0.17 -0.55 8.29 8.80 3hohB1 TYR 38 HA 0.30 0.09 0.64 -0.75 4.56 4.83 3hohB1 TYR 38 HB2 0.21 -0.03 0.09 -0.04 3.06 3.29 3hohB1 TYR 38 HB3 0.29 0.02 0.11 -0.04 2.98 3.35 3hohB1 TYR 38 HD2 -0.03 0.06 -0.03 -0.04 7.15 7.11 3hohB1 TYR 38 HE2 -0.00 -0.05 -0.09 -0.04 6.85 6.67 3hohB1 PRO 39 HA 0.58 0.10 0.55 -0.51 4.44 5.17 3hohB1 PRO 39 HB2 0.22 -0.02 -0.06 -0.04 2.28 2.38 3hohB1 PRO 39 HB3 0.49 -0.08 0.06 -0.04 2.02 2.45 3hohB1 PRO 39 HG2 0.17 0.03 0.06 -0.04 2.03 2.24 3hohB1 PRO 39 HG3 0.10 0.15 0.10 -0.04 2.03 2.34 3hohB1 PRO 39 HD2 0.21 0.34 0.47 -0.04 3.68 4.66 3hohB1 PRO 39 HD3 0.15 -0.01 0.14 -0.04 3.65 3.88 3hohB1 HIS 40 H 0.03 0.25 0.32 -0.55 8.41 8.47 3hohB1 HIS 40 HA 0.22 0.20 0.84 -0.75 4.63 5.13 3hohB1 HIS 40 HB2 0.09 -0.14 0.21 -0.04 3.26 3.39 3hohB1 HIS 40 HB3 0.07 0.52 0.09 -0.04 3.20 3.84 3hohB1 HIS 40 HD2 -0.48 0.15 -0.24 -0.04 6.97 6.36 3hohB1 HIS 40 HE1 0.19 -0.11 -0.02 -0.04 7.75 7.76 3hohB1 LYS 41 H 0.30 0.14 0.17 -0.55 8.42 8.47 3hohB1 LYS 41 HA -0.06 0.23 0.58 -0.75 4.32 4.31 3hohB1 LYS 41 HB2 0.11 0.04 0.16 -0.04 1.87 2.13 3hohB1 LYS 41 HB3 0.09 -0.04 0.11 -0.04 1.79 1.91 3hohB1 LYS 41 HG2 -0.03 -0.04 -0.05 -0.04 1.46 1.30 3hohB1 LYS 41 HG3 -0.09 0.01 -0.20 -0.04 1.46 1.14 3hohB1 LYS 41 HD2 -0.17 -0.08 0.04 -0.04 1.69 1.44 3hohB1 LYS 41 HD3 -0.38 0.14 0.08 -0.04 1.68 1.47 3hohB1 LYS 41 HE2 0.10 0.02 0.03 -0.04 2.99 3.10 3hohB1 LYS 41 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 3hohB1 TYR 42 H -0.03 0.64 0.11 -0.55 8.29 8.46 3hohB1 TYR 42 HA 0.01 0.13 0.80 -0.75 4.56 4.73 3hohB1 TYR 42 HB2 -0.12 0.05 -0.14 -0.04 3.06 2.80 3hohB1 TYR 42 HB3 -0.08 -0.03 -0.14 -0.04 2.98 2.69 3hohB1 TYR 42 HD2 -0.03 0.09 -0.09 -0.04 7.15 7.08 3hohB1 TYR 42 HE2 0.05 0.06 -0.07 -0.04 6.85 6.84 3hohB1 ASN 43 H -0.49 0.20 0.03 -0.55 8.53 7.72 3hohB1 ASN 43 HA -0.26 0.18 0.51 -0.75 4.76 4.44 3hohB1 ASN 43 HB2 -1.40 -0.06 0.04 -0.04 2.88 1.42 3hohB1 ASN 43 HB3 -0.55 0.06 0.04 -0.04 2.79 2.30 3hohB1 ASN 43 HD21 -0.05 0.04 -0.08 -0.04 7.03 6.90 3hohB1 ASN 43 HD22 -0.13 0.02 -0.07 -0.04 7.74 7.52 3hohB1 ASN 44 H -1.47 0.02 -0.25 -0.55 8.53 6.28 3hohB1 ASN 44 HA -0.45 -0.05 0.26 -0.75 4.76 3.76 3hohB1 ASN 44 HB2 0.14 0.04 -0.19 -0.04 2.88 2.83 3hohB1 ASN 44 HB3 -0.02 0.26 0.20 -0.04 2.79 3.20 3hohB1 ASN 44 HD21 -0.17 0.37 0.07 -0.04 7.03 7.26 3hohB1 ASN 44 HD22 0.11 0.05 0.04 -0.04 7.74 7.89 3hohB1 TYR 45 H -0.48 0.06 -0.06 -0.55 8.29 7.26 3hohB1 TYR 45 HA -0.10 0.18 0.36 -0.75 4.56 4.25 3hohB1 TYR 45 HB2 -0.05 -0.05 0.03 -0.04 3.06 2.95 3hohB1 TYR 45 HB3 -0.06 0.07 -0.00 -0.04 2.98 2.95 3hohB1 TYR 45 HD2 -0.03 0.05 -0.03 -0.04 7.15 7.09 3hohB1 TYR 45 HE2 -0.02 0.05 -0.02 -0.04 6.85 6.82 3hohB1 GLU 46 H -0.09 -0.06 -0.24 -0.55 8.60 7.66 3hohB1 GLU 46 HA -0.16 0.12 0.37 -0.75 4.29 3.87 3hohB1 GLU 46 HB2 -0.65 -0.13 -0.04 -0.04 2.09 1.24 3hohB1 GLU 46 HB3 -1.12 0.07 -0.08 -0.04 1.99 0.83 3hohB1 GLU 46 HG2 -0.01 0.20 0.04 -0.04 2.34 2.53 3hohB1 GLU 46 HG3 -0.06 0.07 0.07 -0.04 2.34 2.38 3hohB1 GLY 47 H -0.21 0.19 -0.56 -0.55 8.43 7.31 3hohB1 GLY 47 HA2 -0.12 0.11 0.25 -0.51 4.01 3.74 3hohB1 GLY 47 HA3 -0.13 0.10 0.39 -0.51 4.01 3.85 3hohB1 PHE 48 H -0.33 -0.07 -0.11 -0.55 8.34 7.27 3hohB1 PHE 48 HA -0.24 0.11 0.43 -0.75 4.62 4.17 3hohB1 PHE 48 HB2 -1.10 -0.06 -0.03 -0.04 3.15 1.92 3hohB1 PHE 48 HB3 -0.87 0.06 -0.14 -0.04 3.06 2.07 3hohB1 PHE 48 HD2 -0.03 0.01 -0.09 -0.04 7.28 7.13 3hohB1 PHE 48 HE2 0.06 -0.01 -0.13 -0.04 7.38 7.26 3hohB1 PHE 48 HZ 0.10 0.05 -0.45 -0.04 7.32 6.98 3hohB1 ASP 49 H -0.05 0.14 0.09 -0.55 8.40 8.03 3hohB1 ASP 49 HA -0.07 0.14 0.63 -0.75 4.63 4.58 3hohB1 ASP 49 HB2 -0.01 0.03 0.10 -0.04 2.71 2.80 3hohB1 ASP 49 HB3 0.00 -0.04 0.21 -0.04 2.70 2.83 3hohB1 PHE 50 H -0.06 0.27 0.06 -0.55 8.34 8.06 3hohB1 PHE 50 HA -0.01 0.13 0.67 -0.75 4.62 4.65 3hohB1 PHE 50 HB2 0.03 0.07 0.07 -0.04 3.15 3.28 3hohB1 PHE 50 HB3 -0.02 -0.08 0.06 -0.04 3.06 2.99 3hohB1 PHE 50 HD2 -0.57 0.09 -0.10 -0.04 7.28 6.66 3hohB1 PHE 50 HE2 -0.28 -0.03 -0.17 -0.04 7.38 6.85 3hohB1 PHE 50 HZ -0.23 -0.06 -0.20 -0.04 7.32 6.79 3hohB1 SER 51 H 0.18 0.18 0.20 -0.55 8.46 8.46 3hohB1 SER 51 HA 0.10 0.15 0.60 -0.75 4.49 4.58 3hohB1 SER 51 HB2 0.06 0.02 0.07 -0.04 3.95 4.07 3hohB1 SER 51 HB3 0.06 -0.02 0.11 -0.04 3.93 4.04 3hohB1 VAL 52 H 0.17 0.06 -0.13 -0.55 8.24 7.78 3hohB1 VAL 52 HA 0.08 0.18 0.83 -0.75 4.13 4.47 3hohB1 VAL 52 HB 0.07 -0.02 0.00 -0.04 2.12 2.13 3hohB1 VAL 52 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.76 3hohB1 VAL 52 HG23 0.10 0.00 -0.26 -0.04 0.95 0.75 3hohB1 SER 53 H 0.06 0.09 0.08 -0.55 8.46 8.14 3hohB1 SER 53 HA 0.08 0.15 0.62 -0.75 4.49 4.59 3hohB1 SER 53 HB2 -0.03 0.04 0.09 -0.04 3.95 4.00 3hohB1 SER 53 HB3 0.02 -0.00 0.04 -0.04 3.93 3.95 3hohB1 SER 54 H -0.22 0.08 0.11 -0.55 8.46 7.89 3hohB1 SER 54 HA -1.20 0.12 0.19 -0.75 4.49 2.84 3hohB1 SER 54 HB2 -0.52 -0.10 0.14 -0.04 3.95 3.43 3hohB1 SER 54 HB3 -0.57 0.03 0.07 -0.04 3.93 3.41 3hohB1 PRO 55 HA -0.41 0.02 0.40 -0.51 4.44 3.94 3hohB1 PRO 55 HB2 -0.42 0.11 0.02 -0.04 2.28 1.95 3hohB1 PRO 55 HB3 -0.17 0.03 0.12 -0.04 2.02 1.96 3hohB1 PRO 55 HG2 -0.00 -0.02 0.07 -0.04 2.03 2.04 3hohB1 PRO 55 HG3 0.02 0.07 0.09 -0.04 2.03 2.16 3hohB1 PRO 55 HD2 -0.04 0.09 0.41 -0.04 3.68 4.10 3hohB1 PRO 55 HD3 -0.07 0.09 0.19 -0.04 3.65 3.82 3hohB1 TYR 56 H -0.30 0.20 0.21 -0.55 8.29 7.85 3hohB1 TYR 56 HA -0.27 0.31 0.96 -0.75 4.56 4.81 3hohB1 TYR 56 HB2 0.03 0.13 0.09 -0.04 3.06 3.27 3hohB1 TYR 56 HB3 -0.12 -0.02 0.01 -0.04 2.98 2.80 3hohB1 TYR 56 HD2 -0.02 0.06 -0.18 -0.04 7.15 6.97 3hohB1 TYR 56 HE2 0.08 0.05 -0.24 -0.04 6.85 6.69 3hohB1 TYR 57 H -0.28 0.58 0.37 -0.55 8.29 8.41 3hohB1 TYR 57 HA -0.14 0.16 0.87 -0.75 4.56 4.70 3hohB1 TYR 57 HB2 -1.34 -0.03 -0.03 -0.04 3.06 1.62 3hohB1 TYR 57 HB3 -0.38 0.07 -0.11 -0.04 2.98 2.53 3hohB1 TYR 57 HD2 -0.18 0.02 -0.35 -0.04 7.15 6.60 3hohB1 TYR 57 HE2 -0.03 -0.04 -0.18 -0.04 6.85 6.56 3hohB1 GLU 58 H -0.08 0.62 0.25 -0.55 8.60 8.85 3hohB1 GLU 58 HA -0.22 0.31 1.12 -0.75 4.29 4.74 3hohB1 GLU 58 HB2 -0.21 -0.02 -0.02 -0.04 2.09 1.79 3hohB1 GLU 58 HB3 -0.23 -0.10 -0.04 -0.04 1.99 1.58 3hohB1 GLU 58 HG2 -0.22 0.13 -0.05 -0.04 2.34 2.16 3hohB1 GLU 58 HG3 -0.22 -0.02 -0.07 -0.04 2.34 1.98 3hohB1 TRP 59 H -0.01 0.45 0.31 -0.55 7.97 8.17 3hohB1 TRP 59 HA -0.17 0.12 0.74 -0.75 4.62 4.55 3hohB1 TRP 59 HB2 0.23 0.05 -0.15 -0.04 3.23 3.31 3hohB1 TRP 59 HB3 0.13 -0.03 0.02 -0.04 3.23 3.31 3hohB1 TRP 59 HD1 -0.02 -0.15 -0.23 -0.04 7.22 6.78 3hohB1 TRP 59 HE1 0.03 -0.11 0.12 -0.04 10.20 10.20 3hohB1 TRP 59 HE3 0.18 -0.03 0.01 -0.04 7.59 7.72 3hohB1 TRP 59 HZ2 0.14 0.10 -0.03 -0.04 7.44 7.61 3hohB1 TRP 59 HZ3 0.28 0.17 -0.45 -0.04 7.13 7.09 3hohB1 TRP 59 HH2 0.20 0.02 -0.16 -0.04 7.19 7.21 3hohB1 PRO 60 HA -0.50 0.29 0.69 -0.51 4.44 4.41 3hohB1 PRO 60 HB2 -1.19 -0.12 0.03 -0.04 2.28 0.96 3hohB1 PRO 60 HB3 -0.74 0.30 0.15 -0.04 2.02 1.68 3hohB1 PRO 60 HG2 -2.28 -0.03 0.03 -0.04 2.03 -0.29 3hohB1 PRO 60 HG3 -1.54 0.07 0.01 -0.04 2.03 0.53 3hohB1 PRO 60 HD2 -2.15 0.08 0.16 -0.04 3.68 1.73 3hohB1 PRO 60 HD3 -1.27 0.14 0.16 -0.04 3.65 2.64 3hohB1 ILE 61 H -0.28 0.54 0.16 -0.55 8.25 8.12 3hohB1 ILE 61 HA -0.14 0.12 0.78 -0.75 4.18 4.18 3hohB1 ILE 61 HB -0.23 0.03 -0.08 -0.04 1.89 1.57 3hohB1 ILE 61 HG12 -0.54 -0.00 -0.32 -0.04 1.49 0.60 3hohB1 ILE 61 HG13 -0.18 0.05 -0.01 -0.04 1.21 1.03 3hohB1 ILE 61 HG23 -0.45 -0.02 -0.23 -0.04 0.93 0.20 3hohB1 ILE 61 HD13 -0.60 -0.03 -0.22 -0.04 0.88 -0.01 3hohB1 LEU 62 H -0.01 0.27 0.08 -0.55 8.37 8.16 3hohB1 LEU 62 HA 0.05 0.17 0.97 -0.75 4.35 4.79 3hohB1 LEU 62 HB2 0.06 0.17 0.09 -0.04 1.64 1.91 3hohB1 LEU 62 HB3 0.05 -0.13 0.03 -0.04 1.64 1.56 3hohB1 LEU 62 HG -0.00 -0.00 -0.19 -0.04 1.64 1.40 3hohB1 LEU 62 HD13 0.09 0.00 -0.24 -0.04 0.93 0.73 3hohB1 LEU 62 HD23 0.01 0.03 -0.16 -0.04 0.89 0.73 3hohB1 SER 63 H 0.12 0.18 0.17 -0.55 8.46 8.39 3hohB1 SER 63 HA 0.12 0.13 0.33 -0.75 4.49 4.31 3hohB1 SER 63 HB2 -0.07 0.06 0.10 -0.04 3.95 4.01 3hohB1 SER 63 HB3 0.02 -0.01 0.12 -0.04 3.93 4.02 3hohB1 SER 64 H 0.06 -0.01 -0.34 -0.55 8.46 7.63 3hohB1 SER 64 HA 0.02 0.15 0.47 -0.75 4.49 4.38 3hohB1 SER 64 HB2 0.03 0.07 0.07 -0.04 3.95 4.08 3hohB1 SER 64 HB3 0.03 -0.00 0.06 -0.04 3.93 3.98 3hohB1 GLY 65 H 0.09 0.37 -0.30 -0.55 8.43 8.04 3hohB1 GLY 65 HA2 0.09 0.02 0.29 -0.51 4.01 3.90 3hohB1 GLY 65 HA3 0.06 0.18 0.75 -0.51 4.01 4.49 3hohB1 ASP 66 H 0.05 -0.08 -0.30 -0.55 8.40 7.53 3hohB1 ASP 66 HA 0.05 0.12 0.54 -0.75 4.63 4.58 3hohB1 ASP 66 HB2 0.04 -0.12 -0.05 -0.04 2.71 2.55 3hohB1 ASP 66 HB3 0.03 0.13 -0.03 -0.04 2.70 2.79 3hohB1 VAL 67 H 0.07 0.14 0.12 -0.55 8.24 8.02 3hohB1 VAL 67 HA 0.15 0.07 0.61 -0.75 4.13 4.20 3hohB1 VAL 67 HB 0.11 -0.02 0.09 -0.04 2.12 2.25 3hohB1 VAL 67 HG13 0.29 0.06 -0.05 -0.04 0.97 1.23 3hohB1 VAL 67 HG23 0.09 0.01 -0.04 -0.04 0.95 0.98 3hohB1 TYR 68 H 0.22 0.18 0.12 -0.55 8.29 8.26 3hohB1 TYR 68 HA -0.09 -0.05 0.38 -0.75 4.56 4.05 3hohB1 TYR 68 HB2 -0.50 0.07 0.02 -0.04 3.06 2.60 3hohB1 TYR 68 HB3 -0.97 0.09 0.08 -0.04 2.98 2.13 3hohB1 TYR 68 HD2 -0.67 0.09 -0.17 -0.04 7.15 6.35 3hohB1 TYR 68 HE2 -0.03 0.11 -0.55 -0.04 6.85 6.34 3hohB1 SER 69 H -0.58 -0.05 0.15 -0.55 8.46 7.43 3hohB1 SER 69 HA -0.03 0.28 0.74 -0.75 4.49 4.73 3hohB1 SER 69 HB2 -0.04 0.02 0.16 -0.04 3.95 4.06 3hohB1 SER 69 HB3 0.00 0.11 -0.15 -0.04 3.93 3.85 3hohB1 GLY 70 H -1.79 0.05 0.00 -0.55 8.43 6.15 3hohB1 GLY 70 HA2 -0.17 -0.01 0.23 -0.51 4.01 3.54 3hohB1 GLY 70 HA3 -0.14 0.28 1.00 -0.51 4.01 4.63 3hohB1 GLY 71 H -0.50 -0.08 -0.04 -0.55 8.43 7.26 3hohB1 GLY 71 HA2 -0.01 0.17 0.47 -0.51 4.01 4.13 3hohB1 GLY 71 HA3 -0.04 0.00 0.35 -0.51 4.01 3.81 3hohB1 SER 72 H 0.06 0.11 0.12 -0.55 8.46 8.21 3hohB1 SER 72 HA 0.12 0.14 0.56 -0.75 4.49 4.56 3hohB1 SER 72 HB2 0.05 0.02 0.16 -0.04 3.95 4.13 3hohB1 SER 72 HB3 0.06 -0.03 0.12 -0.04 3.93 4.04 3hohB1 PRO 73 HA -0.29 0.03 0.41 -0.51 4.44 4.09 3hohB1 PRO 73 HB2 -0.21 0.14 -0.06 -0.04 2.28 2.12 3hohB1 PRO 73 HB3 -0.32 -0.01 0.06 -0.04 2.02 1.71 3hohB1 PRO 73 HG2 0.06 0.05 0.09 -0.04 2.03 2.20 3hohB1 PRO 73 HG3 0.18 0.03 0.07 -0.04 2.03 2.26 3hohB1 PRO 73 HD2 0.10 0.03 0.28 -0.04 3.68 4.05 3hohB1 PRO 73 HD3 0.20 0.24 0.28 -0.04 3.65 4.33 3hohB1 GLY 74 H 0.02 0.03 -0.13 -0.55 8.43 7.81 3hohB1 GLY 74 HA2 0.03 0.01 0.30 -0.51 4.01 3.84 3hohB1 GLY 74 HA3 0.00 0.06 0.47 -0.51 4.01 4.03 3hohB1 ALA 75 H 0.05 0.07 0.20 -0.55 8.40 8.18 3hohB1 ALA 75 HA 0.21 0.28 0.74 -0.75 4.34 4.82 3hohB1 ALA 75 HB3 0.11 -0.05 0.11 -0.04 1.41 1.55 3hohB1 ASP 76 H 0.02 0.10 0.09 -0.55 8.40 8.07 3hohB1 ASP 76 HA 0.01 0.23 1.07 -0.75 4.63 5.19 3hohB1 ASP 76 HB2 0.00 0.18 0.15 -0.04 2.71 3.01 3hohB1 ASP 76 HB3 -0.03 0.06 0.05 -0.04 2.70 2.74 3hohB1 ARG 77 H -0.15 0.76 0.41 -0.55 8.46 8.93 3hohB1 ARG 77 HA -0.25 0.21 0.98 -0.75 4.34 4.52 3hohB1 ARG 77 HB2 -0.42 -0.10 -0.09 -0.04 1.90 1.25 3hohB1 ARG 77 HB3 -0.29 -0.00 -0.08 -0.04 1.80 1.39 3hohB1 ARG 77 HG2 -0.01 -0.02 -0.55 -0.04 1.67 1.05 3hohB1 ARG 77 HG3 -0.12 -0.03 -0.23 -0.04 1.67 1.25 3hohB1 ARG 77 HD2 -0.26 -0.07 -0.34 -0.04 3.22 2.52 3hohB1 ARG 77 HD3 -0.34 0.11 -0.29 -0.04 3.22 2.66 3hohB1 VAL 78 H -0.12 0.79 0.36 -0.55 8.24 8.71 3hohB1 VAL 78 HA -0.25 0.14 1.07 -0.75 4.13 4.34 3hohB1 VAL 78 HB -0.07 0.02 0.06 -0.04 2.12 2.09 3hohB1 VAL 78 HG13 -0.21 -0.01 -0.05 -0.04 0.97 0.65 3hohB1 VAL 78 HG23 0.22 0.05 -0.09 -0.04 0.95 1.09 3hohB1 VAL 79 H -0.29 0.76 0.37 -0.55 8.24 8.54 3hohB1 VAL 79 HA -0.32 0.46 1.18 -0.75 4.13 4.69 3hohB1 VAL 79 HB -0.63 -0.14 0.10 -0.04 2.12 1.41 3hohB1 VAL 79 HG13 -0.47 0.01 -0.15 -0.04 0.97 0.32 3hohB1 VAL 79 HG23 -0.68 -0.01 -0.24 -0.04 0.95 -0.02 3hohB1 PHE 80 H -0.55 0.58 0.34 -0.55 8.34 8.15 3hohB1 PHE 80 HA -0.10 0.15 1.03 -0.75 4.62 4.95 3hohB1 PHE 80 HB2 -0.06 -0.01 -0.05 -0.04 3.15 2.98 3hohB1 PHE 80 HB3 -0.09 -0.06 -0.19 -0.04 3.06 2.68 3hohB1 PHE 80 HD2 0.04 0.09 -0.25 -0.04 7.28 7.12 3hohB1 PHE 80 HE2 -0.15 0.01 -0.19 -0.04 7.38 7.01 3hohB1 PHE 80 HZ -0.15 0.12 -0.35 -0.04 7.32 6.90 3hohB1 ASN 81 H 0.19 0.27 0.21 -0.55 8.53 8.65 3hohB1 ASN 81 HA 0.13 0.36 1.15 -0.75 4.76 5.64 3hohB1 ASN 81 HB2 -0.02 0.13 0.23 -0.04 2.88 3.18 3hohB1 ASN 81 HB3 0.11 -0.00 -0.04 -0.04 2.79 2.82 3hohB1 ASN 81 HD21 0.04 -0.09 -0.01 -0.04 7.03 6.93 3hohB1 ASN 81 HD22 0.05 0.40 -0.01 -0.04 7.74 8.14 3hohB1 GLU 82 H 0.12 0.33 0.13 -0.55 8.60 8.64 3hohB1 GLU 82 HA 0.33 0.13 0.34 -0.75 4.29 4.34 3hohB1 GLU 82 HB2 0.16 0.07 0.13 -0.04 2.09 2.40 3hohB1 GLU 82 HB3 0.12 -0.01 0.03 -0.04 1.99 2.08 3hohB1 GLU 82 HG2 0.14 -0.00 0.01 -0.04 2.34 2.45 3hohB1 GLU 82 HG3 0.19 0.00 -0.00 -0.04 2.34 2.49 3hohB1 ASN 83 H 0.09 0.05 -0.24 -0.55 8.53 7.88 3hohB1 ASN 83 HA 0.05 0.22 0.61 -0.75 4.76 4.89 3hohB1 ASN 83 HB2 0.01 -0.07 -0.01 -0.04 2.88 2.77 3hohB1 ASN 83 HB3 -0.01 0.04 0.11 -0.04 2.79 2.88 3hohB1 ASN 83 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 3hohB1 ASN 83 HD22 0.02 -0.03 -0.00 -0.04 7.74 7.69 3hohB1 ASN 84 H -0.02 0.44 -0.52 -0.55 8.53 7.88 3hohB1 ASN 84 HA -0.42 0.08 0.22 -0.75 4.76 3.89 3hohB1 ASN 84 HB2 -1.76 0.04 -0.21 -0.04 2.88 0.91 3hohB1 ASN 84 HB3 -0.52 0.13 0.13 -0.04 2.79 2.50 3hohB1 ASN 84 HD21 -0.34 -0.04 -0.03 -0.04 7.03 6.58 3hohB1 ASN 84 HD22 -0.45 0.02 -0.01 -0.04 7.74 7.26 3hohB1 GLN 85 H -0.01 -0.04 -0.21 -0.55 8.47 7.66 3hohB1 GLN 85 HA -0.06 0.19 0.74 -0.75 4.36 4.47 3hohB1 GLN 85 HB2 0.01 -0.11 -0.00 -0.04 2.15 2.01 3hohB1 GLN 85 HB3 -0.01 0.08 -0.10 -0.04 2.02 1.96 3hohB1 GLN 85 HG2 -0.03 0.06 -0.05 -0.04 2.40 2.33 3hohB1 GLN 85 HG3 -0.03 0.07 -0.25 -0.04 2.39 2.13 3hohB1 GLN 85 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 3hohB1 GLN 85 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.65 3hohB1 LEU 86 H -0.05 0.17 0.08 -0.55 8.37 8.03 3hohB1 LEU 86 HA -0.04 0.10 0.60 -0.75 4.35 4.25 3hohB1 LEU 86 HB2 -0.07 0.02 0.05 -0.04 1.64 1.60 3hohB1 LEU 86 HB3 -0.05 -0.00 0.12 -0.04 1.64 1.67 3hohB1 LEU 86 HG -0.12 0.00 -0.37 -0.04 1.64 1.11 3hohB1 LEU 86 HD13 -0.16 0.04 -0.03 -0.04 0.93 0.74 3hohB1 LEU 86 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.68 3hohB1 ALA 87 H -0.21 0.67 0.47 -0.55 8.40 8.79 3hohB1 ALA 87 HA -0.29 0.01 0.61 -0.75 4.34 3.92 3hohB1 ALA 87 HB3 -1.00 -0.01 -0.07 -0.04 1.41 0.29 3hohB1 GLY 88 H -0.40 0.41 0.30 -0.55 8.43 8.20 3hohB1 GLY 88 HA2 -0.17 0.09 0.31 -0.51 4.01 3.73 3hohB1 GLY 88 HA3 -0.24 0.09 0.37 -0.51 4.01 3.72 3hohB1 VAL 89 H -0.19 0.30 0.18 -0.55 8.24 7.98 3hohB1 VAL 89 HA -0.32 0.25 1.07 -0.75 4.13 4.38 3hohB1 VAL 89 HB -0.30 -0.02 0.13 -0.04 2.12 1.89 3hohB1 VAL 89 HG13 -0.27 0.01 -0.10 -0.04 0.97 0.57 3hohB1 VAL 89 HG23 -0.81 -0.01 -0.15 -0.04 0.95 -0.07 3hohB1 ILE 90 H -0.29 0.63 0.30 -0.55 8.25 8.34 3hohB1 ILE 90 HA -0.14 0.15 1.04 -0.75 4.18 4.48 3hohB1 ILE 90 HB -0.13 0.03 -0.01 -0.04 1.89 1.74 3hohB1 ILE 90 HG12 -0.55 0.00 -0.14 -0.04 1.49 0.76 3hohB1 ILE 90 HG13 -0.66 0.00 -0.20 -0.04 1.21 0.31 3hohB1 ILE 90 HG23 -0.37 -0.03 -0.30 -0.04 0.93 0.18 3hohB1 ILE 90 HD13 -1.29 -0.01 -0.17 -0.04 0.88 -0.63 3hohB1 THR 91 H 0.13 0.64 0.34 -0.55 8.28 8.84 3hohB1 THR 91 HA 0.13 0.29 0.87 -0.75 4.39 4.92 3hohB1 THR 91 HB 0.07 0.02 -0.17 -0.04 4.32 4.20 3hohB1 THR 91 HG23 0.08 0.03 -0.14 -0.04 1.22 1.15 3hohB1 HIS 92 H 0.14 0.47 0.28 -0.55 8.41 8.76 3hohB1 HIS 92 HA -0.06 0.32 0.68 -0.75 4.63 4.82 3hohB1 HIS 92 HB2 -0.01 -0.13 0.15 -0.04 3.26 3.24 3hohB1 HIS 92 HB3 -0.07 0.02 0.04 -0.04 3.20 3.16 3hohB1 HIS 92 HD2 0.01 0.02 0.02 -0.04 6.97 6.97 3hohB1 HIS 92 HE1 -0.77 0.17 -0.17 -0.04 7.75 6.93 3hohB1 GLN 93 H 0.12 -0.03 -0.14 -0.55 8.47 7.87 3hohB1 GLN 93 HA 0.07 0.05 0.42 -0.75 4.36 4.15 3hohB1 GLN 93 HB2 0.07 -0.01 -0.06 -0.04 2.15 2.11 3hohB1 GLN 93 HB3 0.05 0.01 -0.05 -0.04 2.02 1.99 3hohB1 GLN 93 HG2 0.05 0.05 0.03 -0.04 2.40 2.49 3hohB1 GLN 93 HG3 0.08 -0.08 0.02 -0.04 2.39 2.37 3hohB1 GLN 93 HE21 0.06 0.13 0.05 -0.04 6.97 7.16 3hohB1 GLN 93 HE22 0.08 -0.08 -0.07 -0.04 7.69 7.58 3hohB1 GLY 94 H 0.05 0.14 0.19 -0.55 8.43 8.26 3hohB1 GLY 94 HA2 0.04 -0.02 0.34 -0.51 4.01 3.86 3hohB1 GLY 94 HA3 0.05 0.08 0.51 -0.51 4.01 4.14 3hohB1 ALA 95 H 0.07 0.38 -0.45 -0.55 8.40 7.85 3hohB1 ALA 95 HA 0.06 0.09 0.68 -0.75 4.34 4.43 3hohB1 ALA 95 HB3 0.10 0.02 -0.25 -0.04 1.41 1.24 3hohB1 SER 96 H 0.04 0.09 0.07 -0.55 8.46 8.11 3hohB1 SER 96 HA 0.01 0.12 0.66 -0.75 4.49 4.53 3hohB1 SER 96 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 3hohB1 SER 96 HB3 0.02 -0.01 0.08 -0.04 3.93 3.97 3hohB1 GLY 97 H -0.01 0.10 0.13 -0.55 8.43 8.11 3hohB1 GLY 97 HA2 -0.04 0.04 0.33 -0.51 4.01 3.84 3hohB1 GLY 97 HA3 -0.02 -0.04 0.35 -0.51 4.01 3.79 3hohB1 ASN 98 H -0.04 0.08 0.13 -0.55 8.53 8.16 3hohB1 ASN 98 HA -0.22 0.22 0.81 -0.75 4.76 4.82 3hohB1 ASN 98 HB2 -0.02 -0.03 0.10 -0.04 2.88 2.89 3hohB1 ASN 98 HB3 -0.03 0.01 0.19 -0.04 2.79 2.91 3hohB1 ASN 98 HD21 -0.05 0.01 -0.03 -0.04 7.03 6.93 3hohB1 ASN 98 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.67 3hohB1 ASN 99 H 0.00 0.51 -0.27 -0.55 8.53 8.23 3hohB1 ASN 99 HA 0.07 0.03 0.62 -0.75 4.76 4.73 3hohB1 ASN 99 HB2 0.05 0.12 0.04 -0.04 2.88 3.05 3hohB1 ASN 99 HB3 0.08 0.01 0.10 -0.04 2.79 2.94 3hohB1 ASN 99 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.91 3hohB1 ASN 99 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.68 3hohB1 PHE 100 H 0.27 0.10 0.16 -0.55 8.34 8.31 3hohB1 PHE 100 HA 0.08 0.36 0.82 -0.75 4.62 5.13 3hohB1 PHE 100 HB2 0.30 -0.12 -0.02 -0.04 3.15 3.26 3hohB1 PHE 100 HB3 0.19 -0.01 -0.08 -0.04 3.06 3.12 3hohB1 PHE 100 HD2 0.02 -0.09 -0.24 -0.04 7.28 6.93 3hohB1 PHE 100 HE2 -0.11 0.02 -0.14 -0.04 7.38 7.10 3hohB1 PHE 100 HZ 0.03 0.02 -0.15 -0.04 7.32 7.17 3hohB1 VAL 101 H 0.29 0.62 0.33 -0.55 8.24 8.92 3hohB1 VAL 101 HA 0.38 0.11 0.72 -0.75 4.13 4.59 3hohB1 VAL 101 HB 0.13 0.01 0.08 -0.04 2.12 2.30 3hohB1 VAL 101 HG13 0.13 0.00 -0.22 -0.04 0.97 0.85 3hohB1 VAL 101 HG23 0.11 0.03 -0.14 -0.04 0.95 0.91 3hohB1 GLU 102 H 0.06 0.12 0.12 -0.55 8.60 8.36 3hohB1 GLU 102 HA -0.23 0.04 0.74 -0.75 4.29 4.10 3hohB1 CYS 103 H -0.06 0.54 0.38 -0.55 8.50 8.81 3hohB1 CYS 103 HA 0.05 0.17 0.70 -0.75 4.58 4.75 3hohB1 CYS 103 HB2 0.09 -0.01 -0.02 -0.04 2.97 2.99 3hohB1 CYS 103 HB3 0.14 -0.05 -0.40 -0.04 2.97 2.63 3hohB1 THR 104 H 0.06 0.42 0.18 -0.55 8.28 8.40 3hohB1 THR 104 HA 0.03 0.30 0.88 -0.75 4.39 4.84 3hohB1 THR 104 HB 0.00 0.02 0.08 -0.04 4.32 4.38 3hohB1 THR 104 HG23 0.02 0.03 -0.13 -0.04 1.22 1.09