============================================================================= 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 2 1.000 -130.011 112.555 175.977 -99.200 -91.000 PHE 26 1.000 -117.924 120.002 180.658 -99.200 -91.000 TYR 31 0.840 -124.981 131.392 175.778 -99.200 -91.000 HIS 44 0.900 -113.344 116.557 181.390 -99.200 -91.000 PHE 56 1.000 -125.630 116.243 174.973 -99.200 -91.000 TYR 57 0.840 -124.651 117.050 170.382 -99.200 -91.000 HIS 80 0.900 -107.883 117.399 175.825 -99.200 -91.000 TYR 82 0.840 -103.570 115.303 174.045 -99.200 -91.000 HIS 88 0.900 -117.557 127.004 177.933 -99.200 -91.000 PHE 91 1.000 -125.338 122.613 178.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i22V1 MET 1 HA -0.23 -0.09 0.19 -0.75 4.52 3.64 3i22V1 MET 1 HB2 -0.08 -0.01 0.05 -0.04 2.15 2.07 3i22V1 MET 1 HB3 -0.04 0.01 0.10 -0.04 2.03 2.06 3i22V1 MET 1 HG2 -0.04 -0.00 -0.01 -0.04 2.63 2.54 3i22V1 MET 1 HG3 0.01 0.02 -0.10 -0.04 2.56 2.46 3i22V1 MET 1 HE3 -0.15 0.00 0.01 -0.04 2.10 1.92 3i22V1 PHE 2 H -0.26 0.06 0.07 -0.55 8.34 7.67 3i22V1 PHE 2 HA -0.12 -0.02 0.32 -0.75 4.62 4.04 3i22V1 PHE 2 HB2 -0.15 0.22 -0.16 -0.04 3.15 3.02 3i22V1 PHE 2 HB3 -0.27 -0.05 0.13 -0.04 3.06 2.83 3i22V1 PHE 2 HD2 -0.14 0.03 -0.08 -0.04 7.28 7.04 3i22V1 PHE 2 HE2 -0.02 -0.01 0.03 -0.04 7.38 7.34 3i22V1 PHE 2 HZ 0.02 -0.04 0.09 -0.04 7.32 7.35 3i22V1 THR 3 H 0.00 0.10 0.07 -0.55 8.28 7.90 3i22V1 THR 3 HA -0.04 0.53 1.00 -0.75 4.39 5.13 3i22V1 THR 3 HB -0.03 -0.04 0.07 -0.04 4.32 4.28 3i22V1 THR 3 HG23 -0.03 0.03 -0.13 -0.04 1.22 1.04 3i22V1 ILE 4 H -0.06 0.24 0.31 -0.55 8.25 8.18 3i22V1 ILE 4 HA 0.00 0.15 0.88 -0.75 4.18 4.45 3i22V1 ILE 4 HB -0.05 0.02 -0.14 -0.04 1.89 1.68 3i22V1 ILE 4 HG12 0.03 0.08 -0.38 -0.04 1.49 1.18 3i22V1 ILE 4 HG13 -0.06 -0.04 -0.62 -0.04 1.21 0.46 3i22V1 ILE 4 HG23 0.05 0.02 0.05 -0.04 0.93 1.02 3i22V1 ILE 4 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.67 3i22V1 ASN 5 H 0.01 0.09 0.17 -0.55 8.53 8.25 3i22V1 ASN 5 HA -0.02 0.35 0.98 -0.75 4.76 5.32 3i22V1 ASN 5 HB2 -0.00 -0.01 0.06 -0.04 2.88 2.89 3i22V1 ASN 5 HB3 0.01 -0.05 0.14 -0.04 2.79 2.84 3i22V1 ASN 5 HD21 0.01 -0.02 -0.14 -0.04 7.03 6.83 3i22V1 ASN 5 HD22 0.01 -0.03 -0.10 -0.04 7.74 7.59 3i22V1 ALA 6 H -0.02 0.45 0.37 -0.55 8.40 8.65 3i22V1 ALA 6 HA -0.00 0.29 0.94 -0.75 4.34 4.80 3i22V1 ALA 6 HB3 -0.04 -0.02 -0.05 -0.04 1.41 1.26 3i22V1 GLU 7 H -0.00 0.16 0.15 -0.55 8.60 8.36 3i22V1 GLU 7 HA -0.01 0.12 0.81 -0.75 4.29 4.46 3i22V1 GLU 7 HB2 0.00 0.05 -0.05 -0.04 2.09 2.06 3i22V1 GLU 7 HB3 0.00 -0.02 0.16 -0.04 1.99 2.08 3i22V1 GLU 7 HG2 0.01 -0.04 -0.09 -0.04 2.34 2.18 3i22V1 GLU 7 HG3 0.01 0.05 -0.03 -0.04 2.34 2.33 3i22V1 VAL 8 H -0.00 0.10 0.17 -0.55 8.24 7.95 3i22V1 VAL 8 HA -0.00 0.23 0.82 -0.75 4.13 4.42 3i22V1 VAL 8 HB 0.00 0.06 -0.02 -0.04 2.12 2.12 3i22V1 VAL 8 HG13 -0.00 0.01 0.01 -0.04 0.97 0.95 3i22V1 VAL 8 HG23 0.00 -0.02 0.07 -0.04 0.95 0.97 3i22V1 ARG 9 H 0.00 0.46 0.27 -0.55 8.46 8.64 3i22V1 ARG 9 HA 0.00 0.11 0.91 -0.75 4.34 4.61 3i22V1 ARG 9 HB2 0.00 -0.09 -0.04 -0.04 1.90 1.73 3i22V1 ARG 9 HB3 -0.00 0.01 -0.13 -0.04 1.80 1.64 3i22V1 ARG 9 HG2 0.00 0.49 -0.07 -0.04 1.67 2.05 3i22V1 ARG 9 HG3 0.01 -0.02 0.16 -0.04 1.67 1.78 3i22V1 ARG 9 HD2 -0.00 0.32 -0.14 -0.04 3.22 3.36 3i22V1 ARG 9 HD3 0.02 -0.09 -0.05 -0.04 3.22 3.06 3i22V1 LYS 10 H 0.01 0.16 0.07 -0.55 8.42 8.11 3i22V1 LYS 10 HA 0.01 0.18 0.48 -0.75 4.32 4.23 3i22V1 LYS 10 HB2 0.01 0.02 0.14 -0.04 1.87 1.99 3i22V1 LYS 10 HB3 0.01 0.00 0.02 -0.04 1.79 1.78 3i22V1 LYS 10 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 3i22V1 LYS 10 HG3 0.01 -0.00 -0.14 -0.04 1.46 1.28 3i22V1 LYS 10 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 3i22V1 LYS 10 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 3i22V1 LYS 10 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 3i22V1 LYS 10 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 3i22V1 GLU 11 H 0.01 0.13 -0.49 -0.55 8.60 7.70 3i22V1 GLU 11 HA 0.01 0.21 0.83 -0.75 4.29 4.58 3i22V1 GLU 11 HB2 0.01 -0.01 -0.08 -0.04 2.09 1.97 3i22V1 GLU 11 HB3 0.01 -0.05 0.15 -0.04 1.99 2.06 3i22V1 GLU 11 HG2 0.01 0.23 -0.63 -0.04 2.34 1.91 3i22V1 GLU 11 HG3 0.01 -0.09 -0.25 -0.04 2.34 1.97 3i22V1 GLN 12 H 0.00 0.27 0.21 -0.55 8.47 8.41 3i22V1 GLN 12 HA -0.00 0.11 0.44 -0.75 4.36 4.15 3i22V1 GLN 12 HB2 -0.00 -0.14 0.17 -0.04 2.15 2.14 3i22V1 GLN 12 HB3 0.00 0.26 -0.12 -0.04 2.02 2.13 3i22V1 GLN 12 HG2 0.00 0.07 -0.14 -0.04 2.40 2.30 3i22V1 GLN 12 HG3 0.00 -0.07 -0.18 -0.04 2.39 2.11 3i22V1 GLN 12 HE21 -0.00 -0.03 -0.10 -0.04 6.97 6.80 3i22V1 GLN 12 HE22 -0.00 0.01 -0.13 -0.04 7.69 7.53 3i22V1 GLY 13 H -0.01 0.15 0.09 -0.55 8.43 8.12 3i22V1 GLY 13 HA2 -0.01 0.06 0.38 -0.51 4.01 3.92 3i22V1 GLY 13 HA3 -0.01 0.09 0.49 -0.51 4.01 4.08 3i22V1 LYS 14 H -0.01 0.16 0.12 -0.55 8.42 8.13 3i22V1 LYS 14 HA -0.01 0.08 0.38 -0.75 4.32 4.02 3i22V1 LYS 14 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 3i22V1 LYS 14 HB3 -0.00 -0.06 0.16 -0.04 1.79 1.84 3i22V1 LYS 14 HG2 0.01 0.04 -0.47 -0.04 1.46 1.00 3i22V1 LYS 14 HG3 0.01 0.03 -0.03 -0.04 1.46 1.43 3i22V1 LYS 14 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 3i22V1 LYS 14 HD3 0.01 0.04 -0.05 -0.04 1.68 1.64 3i22V1 LYS 14 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3i22V1 LYS 14 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 3i22V1 GLY 15 H 0.00 0.07 -0.11 -0.55 8.43 7.85 3i22V1 GLY 15 HA2 0.01 0.06 0.28 -0.51 4.01 3.85 3i22V1 GLY 15 HA3 0.01 0.04 0.31 -0.51 4.01 3.85 3i22V1 ALA 16 H 0.01 0.20 -0.10 -0.55 8.40 7.96 3i22V1 ALA 16 HA 0.01 0.05 0.32 -0.75 4.34 3.97 3i22V1 ALA 16 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 3i22V1 SER 17 H 0.01 0.43 -0.20 -0.55 8.46 8.16 3i22V1 SER 17 HA 0.02 0.01 0.12 -0.75 4.49 3.88 3i22V1 SER 17 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.87 3i22V1 SER 17 HB3 -0.00 0.08 0.00 -0.04 3.93 3.97 3i22V1 ARG 18 H 0.02 0.59 -0.29 -0.55 8.46 8.23 3i22V1 ARG 18 HA 0.06 0.05 0.65 -0.75 4.34 4.34 3i22V1 ARG 18 HB2 0.03 0.20 0.08 -0.04 1.90 2.17 3i22V1 ARG 18 HB3 0.04 -0.04 0.04 -0.04 1.80 1.79 3i22V1 ARG 18 HG2 0.04 -0.01 0.04 -0.04 1.67 1.70 3i22V1 ARG 18 HG3 0.02 0.00 0.01 -0.04 1.67 1.66 3i22V1 ARG 18 HD2 0.02 -0.09 -0.06 -0.04 3.22 3.05 3i22V1 ARG 18 HD3 0.02 0.02 -0.06 -0.04 3.22 3.17 3i22V1 ARG 19 H 0.03 0.48 -0.19 -0.55 8.46 8.23 3i22V1 ARG 19 HA 0.04 0.05 0.42 -0.75 4.34 4.09 3i22V1 ARG 19 HB2 0.02 0.18 0.10 -0.04 1.90 2.17 3i22V1 ARG 19 HB3 0.02 -0.06 0.10 -0.04 1.80 1.83 3i22V1 ARG 19 HG2 0.02 -0.07 -0.02 -0.04 1.67 1.56 3i22V1 ARG 19 HG3 0.02 0.37 0.14 -0.04 1.67 2.16 3i22V1 ARG 19 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 3i22V1 ARG 19 HD3 0.01 -0.06 -0.08 -0.04 3.22 3.05 3i22V1 LEU 20 H 0.05 0.20 -0.84 -0.55 8.37 7.24 3i22V1 LEU 20 HA 0.05 0.15 0.65 -0.75 4.35 4.45 3i22V1 LEU 20 HB2 0.06 0.17 0.10 -0.04 1.64 1.92 3i22V1 LEU 20 HB3 0.05 -0.16 -0.13 -0.04 1.64 1.36 3i22V1 LEU 20 HG 0.02 0.01 -0.10 -0.04 1.64 1.53 3i22V1 LEU 20 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 3i22V1 LEU 20 HD23 0.02 0.00 -0.15 -0.04 0.89 0.73 3i22V1 ARG 21 H 0.11 0.34 0.04 -0.55 8.46 8.39 3i22V1 ARG 21 HA 0.27 0.32 0.42 -0.75 4.34 4.60 3i22V1 ARG 21 HB2 0.13 -0.02 0.23 -0.04 1.90 2.20 3i22V1 ARG 21 HB3 0.24 0.01 0.08 -0.04 1.80 2.09 3i22V1 ARG 21 HG2 0.21 0.05 0.17 -0.04 1.67 2.06 3i22V1 ARG 21 HG3 0.14 0.03 0.21 -0.04 1.67 2.01 3i22V1 ARG 21 HD2 0.12 -0.06 0.11 -0.04 3.22 3.36 3i22V1 ARG 21 HD3 0.21 0.02 0.11 -0.04 3.22 3.52 3i22V1 ALA 22 H 0.08 0.58 -0.02 -0.55 8.40 8.49 3i22V1 ALA 22 HA 0.05 0.02 0.34 -0.75 4.34 3.99 3i22V1 ALA 22 HB3 0.04 -0.00 0.11 -0.04 1.41 1.52 3i22V1 ALA 23 H 0.08 0.29 -1.47 -0.55 8.40 6.75 3i22V1 ALA 23 HA 0.03 0.11 0.69 -0.75 4.34 4.42 3i22V1 ALA 23 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 3i22V1 ASN 24 H 0.07 0.61 0.15 -0.55 8.53 8.81 3i22V1 ASN 24 HA 0.08 0.02 0.43 -0.75 4.76 4.54 3i22V1 ASN 24 HB2 0.05 0.18 0.10 -0.04 2.88 3.16 3i22V1 ASN 24 HB3 0.04 -0.13 0.20 -0.04 2.79 2.86 3i22V1 ASN 24 HD21 -0.01 -0.00 -0.05 -0.04 7.03 6.93 3i22V1 ASN 24 HD22 -0.00 0.05 0.06 -0.04 7.74 7.81 3i22V1 LYS 25 H 0.11 0.53 -0.38 -0.55 8.42 8.13 3i22V1 LYS 25 HA 0.13 0.13 0.87 -0.75 4.32 4.71 3i22V1 LYS 25 HB2 0.08 -0.10 -0.04 -0.04 1.87 1.77 3i22V1 LYS 25 HB3 0.07 -0.10 0.14 -0.04 1.79 1.86 3i22V1 LYS 25 HG2 0.06 -0.02 -0.01 -0.04 1.46 1.46 3i22V1 LYS 25 HG3 0.06 0.20 -0.06 -0.04 1.46 1.63 3i22V1 LYS 25 HD2 0.04 -0.02 0.00 -0.04 1.69 1.67 3i22V1 LYS 25 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.60 3i22V1 LYS 25 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 3i22V1 LYS 25 HE3 0.03 0.11 0.03 -0.04 2.99 3.13 3i22V1 PHE 26 H 0.09 0.15 -0.05 -0.55 8.34 7.98 3i22V1 PHE 26 HA -0.03 0.11 0.37 -0.75 4.62 4.32 3i22V1 PHE 26 HB2 -0.43 0.16 0.03 -0.04 3.15 2.87 3i22V1 PHE 26 HB3 -0.12 -0.17 -0.79 -0.04 3.06 1.94 3i22V1 PHE 26 HD2 -0.11 -0.05 -0.47 -0.04 7.28 6.60 3i22V1 PHE 26 HE2 -0.04 -0.12 -0.26 -0.04 7.38 6.92 3i22V1 PHE 26 HZ -0.10 -0.03 -0.23 -0.04 7.32 6.92 3i22V1 PRO 27 HA -0.23 0.13 0.65 -0.51 4.44 4.48 3i22V1 PRO 27 HB2 0.08 0.01 0.03 -0.04 2.28 2.35 3i22V1 PRO 27 HB3 -0.02 -0.02 0.14 -0.04 2.02 2.07 3i22V1 PRO 27 HG2 0.04 0.43 0.28 -0.04 2.03 2.75 3i22V1 PRO 27 HG3 0.03 -0.01 0.14 -0.04 2.03 2.15 3i22V1 PRO 27 HD2 0.09 0.16 0.25 -0.04 3.68 4.13 3i22V1 PRO 27 HD3 0.01 0.05 0.14 -0.04 3.65 3.80 3i22V1 ALA 28 H -0.15 0.48 0.21 -0.55 8.40 8.39 3i22V1 ALA 28 HA -0.78 -0.04 0.55 -0.75 4.34 3.32 3i22V1 ALA 28 HB3 -0.42 0.08 0.01 -0.04 1.41 1.04 3i22V1 ILE 29 H -0.28 0.34 0.35 -0.55 8.25 8.11 3i22V1 ILE 29 HA 0.02 0.08 1.07 -0.75 4.18 4.60 3i22V1 ILE 29 HB 0.16 0.15 0.23 -0.04 1.89 2.38 3i22V1 ILE 29 HG12 0.32 -0.00 0.01 -0.04 1.49 1.77 3i22V1 ILE 29 HG13 0.18 -0.10 0.13 -0.04 1.21 1.38 3i22V1 ILE 29 HG23 0.14 -0.03 0.06 -0.04 0.93 1.05 3i22V1 ILE 29 HD13 0.25 -0.02 -0.03 -0.04 0.88 1.04 3i22V1 ILE 30 H 0.02 0.68 0.33 -0.55 8.25 8.74 3i22V1 ILE 30 HA -0.27 0.32 0.87 -0.75 4.18 4.35 3i22V1 ILE 30 HB -0.02 -0.08 -0.02 -0.04 1.89 1.73 3i22V1 ILE 30 HG12 0.04 0.02 -0.09 -0.04 1.49 1.41 3i22V1 ILE 30 HG13 0.06 -0.07 -0.59 -0.04 1.21 0.58 3i22V1 ILE 30 HG23 -0.05 0.01 -0.33 -0.04 0.93 0.52 3i22V1 ILE 30 HD13 -0.12 -0.00 -0.15 -0.04 0.88 0.57 3i22V1 TYR 31 H -0.36 0.44 0.18 -0.55 8.29 7.99 3i22V1 TYR 31 HA 0.03 0.09 0.46 -0.75 4.56 4.38 3i22V1 TYR 31 HB2 0.02 0.04 -0.06 -0.04 3.06 3.02 3i22V1 TYR 31 HB3 0.03 0.05 -0.03 -0.04 2.98 2.99 3i22V1 TYR 31 HD2 0.04 -0.01 -0.26 -0.04 7.15 6.88 3i22V1 TYR 31 HE2 0.04 -0.04 -0.08 -0.04 6.85 6.73 3i22V1 GLY 32 H 0.16 0.40 -0.03 -0.55 8.43 8.42 3i22V1 GLY 32 HA2 0.15 0.11 0.40 -0.51 4.01 4.16 3i22V1 GLY 32 HA3 0.11 -0.22 0.46 -0.51 4.01 3.85 3i22V1 GLY 33 H 0.05 -0.03 0.09 -0.55 8.43 7.99 3i22V1 GLY 33 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 3i22V1 GLY 33 HA3 0.03 -0.04 0.38 -0.51 4.01 3.86 3i22V1 LYS 34 H 0.02 -0.14 0.19 -0.55 8.42 7.95 3i22V1 LYS 34 HA 0.02 0.25 0.98 -0.75 4.32 4.81 3i22V1 LYS 34 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 3i22V1 LYS 34 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.74 3i22V1 LYS 34 HG2 0.01 -0.09 0.09 -0.04 1.46 1.43 3i22V1 LYS 34 HG3 0.01 0.04 -0.14 -0.04 1.46 1.33 3i22V1 LYS 34 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 3i22V1 LYS 34 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 3i22V1 LYS 34 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 3i22V1 LYS 34 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 3i22V1 GLU 35 H 0.02 -0.20 0.11 -0.55 8.60 7.98 3i22V1 GLU 35 HA 0.02 0.01 0.29 -0.75 4.29 3.86 3i22V1 GLU 35 HB2 0.03 -0.04 -0.03 -0.04 2.09 2.01 3i22V1 GLU 35 HB3 0.02 0.09 0.07 -0.04 1.99 2.13 3i22V1 GLU 35 HG2 0.01 0.02 0.05 -0.04 2.34 2.39 3i22V1 GLU 35 HG3 0.01 -0.14 0.09 -0.04 2.34 2.26 3i22V1 ALA 36 H 0.02 0.02 0.14 -0.55 8.40 8.04 3i22V1 ALA 36 HA 0.03 0.15 0.58 -0.75 4.34 4.34 3i22V1 ALA 36 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 3i22V1 PRO 37 HA 0.15 0.07 0.55 -0.51 4.44 4.70 3i22V1 PRO 37 HB2 0.08 0.02 -0.02 -0.04 2.28 2.32 3i22V1 PRO 37 HB3 0.08 0.01 0.11 -0.04 2.02 2.17 3i22V1 PRO 37 HG2 0.03 0.00 0.12 -0.04 2.03 2.15 3i22V1 PRO 37 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 3i22V1 PRO 37 HD2 0.03 0.04 0.27 -0.04 3.68 3.98 3i22V1 PRO 37 HD3 0.03 0.17 0.19 -0.04 3.65 4.00 3i22V1 LEU 38 H 0.11 0.83 0.47 -0.55 8.37 9.24 3i22V1 LEU 38 HA 0.04 0.13 0.82 -0.75 4.35 4.59 3i22V1 LEU 38 HB2 0.03 0.06 0.02 -0.04 1.64 1.71 3i22V1 LEU 38 HB3 0.02 -0.06 0.13 -0.04 1.64 1.69 3i22V1 LEU 38 HG 0.01 -0.04 -0.19 -0.04 1.64 1.37 3i22V1 LEU 38 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 3i22V1 LEU 38 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.71 3i22V1 ALA 39 H 0.03 0.23 0.16 -0.55 8.40 8.27 3i22V1 ALA 39 HA 0.04 0.09 1.03 -0.75 4.34 4.74 3i22V1 ALA 39 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 3i22V1 ILE 40 H 0.00 0.39 0.27 -0.55 8.25 8.36 3i22V1 ILE 40 HA -0.01 0.26 1.02 -0.75 4.18 4.69 3i22V1 ILE 40 HB -0.02 -0.17 0.22 -0.04 1.89 1.88 3i22V1 ILE 40 HG12 -0.01 0.16 -0.13 -0.04 1.49 1.47 3i22V1 ILE 40 HG13 -0.02 -0.02 -0.09 -0.04 1.21 1.04 3i22V1 ILE 40 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.62 3i22V1 ILE 40 HD13 0.02 -0.05 -0.19 -0.04 0.88 0.62 3i22V1 GLU 41 H -0.03 0.22 0.28 -0.55 8.60 8.52 3i22V1 GLU 41 HA -0.18 0.06 0.43 -0.75 4.29 3.84 3i22V1 GLU 41 HB2 -0.10 -0.02 -0.06 -0.04 2.09 1.87 3i22V1 GLU 41 HB3 -0.05 0.05 -0.23 -0.04 1.99 1.72 3i22V1 GLU 41 HG2 0.01 0.18 -0.16 -0.04 2.34 2.33 3i22V1 GLU 41 HG3 0.00 -0.04 -0.08 -0.04 2.34 2.19 3i22V1 LEU 42 H -0.06 0.58 0.23 -0.55 8.37 8.57 3i22V1 LEU 42 HA 0.08 0.26 0.87 -0.75 4.35 4.81 3i22V1 LEU 42 HB2 0.51 0.06 -0.09 -0.04 1.64 2.08 3i22V1 LEU 42 HB3 0.26 -0.24 0.17 -0.04 1.64 1.78 3i22V1 LEU 42 HG 0.03 -0.08 -0.72 -0.04 1.64 0.84 3i22V1 LEU 42 HD13 0.44 -0.00 -0.20 -0.04 0.93 1.12 3i22V1 LEU 42 HD23 0.07 0.06 -0.07 -0.04 0.89 0.91 3i22V1 ASP 43 H 0.20 0.12 0.16 -0.55 8.40 8.34 3i22V1 ASP 43 HA 0.15 0.35 1.00 -0.75 4.63 5.38 3i22V1 ASP 43 HB2 0.08 0.12 0.09 -0.04 2.71 2.96 3i22V1 ASP 43 HB3 0.09 -0.21 0.24 -0.04 2.70 2.78 3i22V1 HIS 44 H 0.20 0.53 0.04 -0.55 8.41 8.63 3i22V1 HIS 44 HA -0.23 0.03 0.16 -0.75 4.63 3.83 3i22V1 HIS 44 HB2 0.04 0.25 -0.05 -0.04 3.26 3.47 3i22V1 HIS 44 HB3 -0.03 -0.01 -0.01 -0.04 3.20 3.11 3i22V1 HIS 44 HD2 -0.20 -0.08 0.21 -0.04 6.97 6.84 3i22V1 HIS 44 HE1 0.04 -0.02 0.10 -0.04 7.75 7.83 3i22V1 ASP 45 H 0.07 -0.12 -0.82 -0.55 8.40 6.98 3i22V1 ASP 45 HA 0.01 0.28 0.92 -0.75 4.63 5.09 3i22V1 ASP 45 HB2 0.03 0.05 -0.01 -0.04 2.71 2.73 3i22V1 ASP 45 HB3 0.03 -0.07 0.07 -0.04 2.70 2.69 3i22V1 LYS 46 H 0.05 0.08 0.08 -0.55 8.42 8.08 3i22V1 LYS 46 HA 0.05 0.09 0.46 -0.75 4.32 4.17 3i22V1 LYS 46 HB2 0.07 -0.05 0.24 -0.04 1.87 2.08 3i22V1 LYS 46 HB3 0.08 0.06 0.06 -0.04 1.79 1.94 3i22V1 LYS 46 HG2 0.04 0.03 0.08 -0.04 1.46 1.58 3i22V1 LYS 46 HG3 0.05 0.03 0.08 -0.04 1.46 1.58 3i22V1 LYS 46 HD2 0.03 -0.02 0.05 -0.04 1.69 1.71 3i22V1 LYS 46 HD3 0.04 -0.01 0.09 -0.04 1.68 1.75 3i22V1 LYS 46 HE2 0.02 0.01 0.04 -0.04 2.99 3.03 3i22V1 LYS 46 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 3i22V1 VAL 47 H 0.07 0.32 -0.06 -0.55 8.24 8.02 3i22V1 VAL 47 HA 0.17 0.03 0.22 -0.75 4.13 3.80 3i22V1 VAL 47 HB -0.06 0.09 -0.13 -0.04 2.12 1.98 3i22V1 VAL 47 HG13 0.25 0.01 -0.07 -0.04 0.97 1.11 3i22V1 VAL 47 HG23 0.25 0.00 0.02 -0.04 0.95 1.19 3i22V1 MET 48 H 0.00 0.25 -0.98 -0.55 8.47 7.19 3i22V1 MET 48 HA -0.07 0.05 0.32 -0.75 4.52 4.06 3i22V1 MET 48 HB2 -0.02 0.12 0.06 -0.04 2.15 2.26 3i22V1 MET 48 HB3 -0.01 0.03 0.16 -0.04 2.03 2.17 3i22V1 MET 48 HG2 -0.03 0.07 0.04 -0.04 2.63 2.67 3i22V1 MET 48 HG3 -0.03 -0.04 -0.14 -0.04 2.56 2.32 3i22V1 MET 48 HE3 -0.05 0.03 -0.26 -0.04 2.10 1.79 3i22V1 ASN 49 H 0.03 0.43 0.10 -0.55 8.53 8.54 3i22V1 ASN 49 HA 0.03 0.08 0.45 -0.75 4.76 4.56 3i22V1 ASN 49 HB2 0.05 0.06 0.14 -0.04 2.88 3.09 3i22V1 ASN 49 HB3 0.05 -0.02 0.04 -0.04 2.79 2.81 3i22V1 ASN 49 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.98 3i22V1 ASN 49 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 3i22V1 MET 50 H 0.12 0.39 -0.27 -0.55 8.47 8.17 3i22V1 MET 50 HA 0.30 0.02 0.45 -0.75 4.52 4.53 3i22V1 MET 50 HB2 0.30 0.03 0.01 -0.04 2.15 2.45 3i22V1 MET 50 HB3 0.40 -0.01 -0.07 -0.04 2.03 2.31 3i22V1 MET 50 HG2 0.30 -0.04 0.00 -0.04 2.63 2.85 3i22V1 MET 50 HG3 0.16 0.07 -0.01 -0.04 2.56 2.74 3i22V1 MET 50 HE3 0.03 -0.00 -0.16 -0.04 2.10 1.93 3i22V1 GLN 51 H 0.02 0.50 -0.23 -0.55 8.47 8.22 3i22V1 GLN 51 HA -0.76 0.01 0.40 -0.75 4.36 3.25 3i22V1 GLN 51 HB2 -0.49 -0.10 0.04 -0.04 2.15 1.56 3i22V1 GLN 51 HB3 -0.30 0.23 0.15 -0.04 2.02 2.06 3i22V1 GLN 51 HG2 -0.12 -0.12 -0.05 -0.04 2.40 2.07 3i22V1 GLN 51 HG3 -0.08 0.27 -0.20 -0.04 2.39 2.34 3i22V1 GLN 51 HE21 -0.03 -0.03 -0.11 -0.04 6.97 6.75 3i22V1 GLN 51 HE22 -0.05 0.00 -0.15 -0.04 7.69 7.45 3i22V1 ALA 52 H 0.03 0.17 -0.68 -0.55 8.40 7.37 3i22V1 ALA 52 HA 0.02 0.04 0.48 -0.75 4.34 4.13 3i22V1 ALA 52 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 3i22V1 LYS 53 H 0.14 0.30 -0.35 -0.55 8.42 7.95 3i22V1 LYS 53 HA 0.12 -0.02 0.59 -0.75 4.32 4.26 3i22V1 LYS 53 HB2 0.36 0.29 0.26 -0.04 1.87 2.74 3i22V1 LYS 53 HB3 0.30 -0.22 0.07 -0.04 1.79 1.89 3i22V1 LYS 53 HG2 0.17 0.23 0.12 -0.04 1.46 1.94 3i22V1 LYS 53 HG3 0.25 -0.09 0.08 -0.04 1.46 1.65 3i22V1 LYS 53 HD2 0.06 -0.04 0.02 -0.04 1.69 1.68 3i22V1 LYS 53 HD3 0.10 -0.05 0.06 -0.04 1.68 1.75 3i22V1 LYS 53 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 3i22V1 LYS 53 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 3i22V1 ALA 54 H 0.10 0.15 0.17 -0.55 8.40 8.28 3i22V1 ALA 54 HA 0.14 0.12 0.22 -0.75 4.34 4.07 3i22V1 ALA 54 HB3 0.08 -0.01 0.08 -0.04 1.41 1.52 3i22V1 GLU 55 H 0.19 -0.11 -0.75 -0.55 8.60 7.39 3i22V1 GLU 55 HA 0.16 0.08 0.48 -0.75 4.29 4.26 3i22V1 GLU 55 HB2 0.47 -0.10 0.13 -0.04 2.09 2.55 3i22V1 GLU 55 HB3 0.34 -0.01 0.05 -0.04 1.99 2.34 3i22V1 GLU 55 HG2 0.13 0.04 -0.03 -0.04 2.34 2.44 3i22V1 GLU 55 HG3 0.15 -0.05 -0.02 -0.04 2.34 2.38 3i22V1 PHE 56 H 0.19 0.04 0.03 -0.55 8.34 8.04 3i22V1 PHE 56 HA -1.54 -0.04 0.33 -0.75 4.62 2.61 3i22V1 PHE 56 HB2 -0.37 0.34 -0.00 -0.04 3.15 3.07 3i22V1 PHE 56 HB3 -0.72 0.00 -0.05 -0.04 3.06 2.26 3i22V1 PHE 56 HD2 -0.70 0.05 -0.64 -0.04 7.28 5.95 3i22V1 PHE 56 HE2 -0.14 -0.06 -0.16 -0.04 7.38 6.97 3i22V1 PHE 56 HZ 0.05 -0.05 -0.15 -0.04 7.32 7.13 3i22V1 TYR 57 H -0.15 0.29 0.32 -0.55 8.29 8.20 3i22V1 TYR 57 HA 0.15 -0.08 0.49 -0.75 4.56 4.37 3i22V1 TYR 57 HB2 0.06 0.11 0.12 -0.04 3.06 3.31 3i22V1 TYR 57 HB3 0.06 -0.03 0.20 -0.04 2.98 3.16 3i22V1 TYR 57 HD2 0.06 0.09 0.00 -0.04 7.15 7.27 3i22V1 TYR 57 HE2 -0.16 0.02 -0.07 -0.04 6.85 6.60 3i22V1 SER 58 H 0.02 -0.14 -1.71 -0.55 8.46 6.09 3i22V1 SER 58 HA 0.09 0.06 0.34 -0.75 4.49 4.22 3i22V1 SER 58 HB2 0.13 -0.00 -0.04 -0.04 3.95 3.99 3i22V1 SER 58 HB3 0.12 -0.07 -0.10 -0.04 3.93 3.85 3i22V1 GLU 59 H 0.08 -0.03 -0.03 -0.55 8.60 8.06 3i22V1 GLU 59 HA 0.03 0.10 0.31 -0.75 4.29 3.98 3i22V1 GLU 59 HB2 0.06 -0.05 0.07 -0.04 2.09 2.13 3i22V1 GLU 59 HB3 0.06 0.07 -0.05 -0.04 1.99 2.03 3i22V1 GLU 59 HG2 0.01 -0.36 0.16 -0.04 2.34 2.11 3i22V1 GLU 59 HG3 0.02 0.04 0.06 -0.04 2.34 2.42 3i22V1 VAL 60 H 0.00 0.07 0.07 -0.55 8.24 7.84 3i22V1 VAL 60 HA -0.03 0.17 0.52 -0.75 4.13 4.04 3i22V1 VAL 60 HB -0.02 -0.07 0.15 -0.04 2.12 2.14 3i22V1 VAL 60 HG13 -0.03 -0.00 -0.24 -0.04 0.97 0.66 3i22V1 VAL 60 HG23 0.00 -0.01 0.02 -0.04 0.95 0.93 3i22V1 LEU 61 H -0.13 0.29 0.19 -0.55 8.37 8.17 3i22V1 LEU 61 HA -0.14 0.09 0.49 -0.75 4.35 4.04 3i22V1 LEU 61 HB2 -0.40 -0.11 -0.08 -0.04 1.64 1.01 3i22V1 LEU 61 HB3 -0.64 0.02 0.02 -0.04 1.64 1.00 3i22V1 LEU 61 HG -0.14 0.30 0.01 -0.04 1.64 1.77 3i22V1 LEU 61 HD13 -0.09 -0.05 -0.22 -0.04 0.93 0.52 3i22V1 LEU 61 HD23 -0.18 0.02 0.09 -0.04 0.89 0.78 3i22V1 THR 62 H -0.07 0.39 0.34 -0.55 8.28 8.39 3i22V1 THR 62 HA -0.12 -0.14 0.78 -0.75 4.39 4.16 3i22V1 THR 62 HB -0.06 -0.16 0.09 -0.04 4.32 4.16 3i22V1 THR 62 HG23 -0.04 0.06 0.08 -0.04 1.22 1.28 3i22V1 ILE 63 H -0.22 0.18 0.16 -0.55 8.25 7.83 3i22V1 ILE 63 HA -0.14 -0.11 0.80 -0.75 4.18 3.97 3i22V1 ILE 63 HB -0.42 -0.02 0.10 -0.04 1.89 1.50 3i22V1 ILE 63 HG12 -0.56 -0.00 -0.16 -0.04 1.49 0.72 3i22V1 ILE 63 HG13 -0.21 -0.06 -0.18 -0.04 1.21 0.72 3i22V1 ILE 63 HG23 -0.19 -0.00 -0.34 -0.04 0.93 0.36 3i22V1 ILE 63 HD13 -0.39 0.01 -0.40 -0.04 0.88 0.06 3i22V1 VAL 64 H -0.07 0.16 0.29 -0.55 8.24 8.08 3i22V1 VAL 64 HA -0.06 0.12 0.50 -0.75 4.13 3.93 3i22V1 VAL 64 HB -0.04 -0.00 0.13 -0.04 2.12 2.17 3i22V1 VAL 64 HG13 -0.03 0.03 -0.15 -0.04 0.97 0.77 3i22V1 VAL 64 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.85 3i22V1 VAL 65 H -0.04 0.43 0.23 -0.55 8.24 8.30 3i22V1 VAL 65 HA -0.03 0.10 0.99 -0.75 4.13 4.44 3i22V1 VAL 65 HB -0.04 -0.01 0.01 -0.04 2.12 2.03 3i22V1 VAL 65 HG13 -0.05 0.04 -0.03 -0.04 0.97 0.88 3i22V1 VAL 65 HG23 -0.02 0.02 -0.21 -0.04 0.95 0.70 3i22V1 ASP 66 H -0.02 0.17 0.16 -0.55 8.40 8.17 3i22V1 ASP 66 HA -0.01 -0.00 0.37 -0.75 4.63 4.23 3i22V1 ASP 66 HB2 -0.01 0.20 -0.09 -0.04 2.71 2.76 3i22V1 ASP 66 HB3 -0.01 0.00 0.18 -0.04 2.70 2.84 3i22V1 GLY 67 H -0.02 0.03 -0.07 -0.55 8.43 7.83 3i22V1 GLY 67 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 3i22V1 GLY 67 HA3 -0.01 0.09 0.33 -0.51 4.01 3.91 3i22V1 LYS 68 H -0.02 0.14 -0.33 -0.55 8.42 7.66 3i22V1 LYS 68 HA -0.02 0.08 0.44 -0.75 4.32 4.07 3i22V1 LYS 68 HB2 -0.02 -0.05 0.16 -0.04 1.87 1.92 3i22V1 LYS 68 HB3 -0.01 0.10 -0.26 -0.04 1.79 1.57 3i22V1 LYS 68 HG2 -0.02 0.12 -0.12 -0.04 1.46 1.40 3i22V1 LYS 68 HG3 -0.03 0.00 -0.42 -0.04 1.46 0.98 3i22V1 LYS 68 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 3i22V1 LYS 68 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 3i22V1 LYS 68 HE2 -0.02 0.04 -0.11 -0.04 2.99 2.86 3i22V1 LYS 68 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.86 3i22V1 GLU 69 H -0.02 0.18 0.13 -0.55 8.60 8.34 3i22V1 GLU 69 HA -0.05 0.11 0.76 -0.75 4.29 4.35 3i22V1 GLU 69 HB2 -0.04 0.03 -0.00 -0.04 2.09 2.05 3i22V1 GLU 69 HB3 -0.03 0.02 0.08 -0.04 1.99 2.02 3i22V1 GLU 69 HG2 -0.05 -0.29 -0.04 -0.04 2.34 1.92 3i22V1 GLU 69 HG3 -0.03 0.06 -0.03 -0.04 2.34 2.29 3i22V1 ILE 70 H -0.07 -0.09 0.12 -0.55 8.25 7.66 3i22V1 ILE 70 HA -0.04 0.22 0.86 -0.75 4.18 4.47 3i22V1 ILE 70 HB -0.07 0.04 -0.12 -0.04 1.89 1.70 3i22V1 ILE 70 HG12 -0.12 -0.16 0.01 -0.04 1.49 1.18 3i22V1 ILE 70 HG13 -0.11 0.03 -0.07 -0.04 1.21 1.01 3i22V1 ILE 70 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.69 3i22V1 ILE 70 HD13 -0.07 0.01 -0.12 -0.04 0.88 0.66 3i22V1 LYS 71 H -0.07 -0.18 0.11 -0.55 8.42 7.72 3i22V1 LYS 71 HA -0.07 0.05 0.23 -0.75 4.32 3.77 3i22V1 LYS 71 HB2 -0.03 0.10 -0.20 -0.04 1.87 1.69 3i22V1 LYS 71 HB3 -0.03 0.06 0.09 -0.04 1.79 1.87 3i22V1 LYS 71 HG2 -0.03 0.08 -0.01 -0.04 1.46 1.46 3i22V1 LYS 71 HG3 -0.04 -0.13 -0.08 -0.04 1.46 1.17 3i22V1 LYS 71 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 3i22V1 LYS 71 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 3i22V1 LYS 71 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 3i22V1 LYS 71 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.96 3i22V1 VAL 72 H -0.15 0.09 0.12 -0.55 8.24 7.75 3i22V1 VAL 72 HA -0.05 0.47 0.77 -0.75 4.13 4.58 3i22V1 VAL 72 HB -0.04 -0.13 0.11 -0.04 2.12 2.02 3i22V1 VAL 72 HG13 -0.23 -0.02 -0.06 -0.04 0.97 0.61 3i22V1 VAL 72 HG23 -0.59 0.01 -0.05 -0.04 0.95 0.28 3i22V1 LYS 73 H 0.05 -0.01 0.04 -0.55 8.42 7.95 3i22V1 LYS 73 HA 0.04 0.21 0.87 -0.75 4.32 4.68 3i22V1 LYS 73 HB2 0.03 -0.00 -0.18 -0.04 1.87 1.68 3i22V1 LYS 73 HB3 0.06 -0.04 -0.12 -0.04 1.79 1.66 3i22V1 LYS 73 HG2 0.03 0.05 -0.02 -0.04 1.46 1.49 3i22V1 LYS 73 HG3 0.04 0.01 -0.08 -0.04 1.46 1.39 3i22V1 LYS 73 HD2 0.07 -0.02 -0.08 -0.04 1.69 1.62 3i22V1 LYS 73 HD3 0.10 -0.08 0.06 -0.04 1.68 1.72 3i22V1 LYS 73 HE2 0.05 -0.09 0.00 -0.04 2.99 2.91 3i22V1 LYS 73 HE3 0.08 0.04 0.07 -0.04 2.99 3.13 3i22V1 ALA 74 H 0.14 0.27 0.09 -0.55 8.40 8.35 3i22V1 ALA 74 HA 0.25 -0.05 0.42 -0.75 4.34 4.20 3i22V1 ALA 74 HB3 0.44 0.03 0.05 -0.04 1.41 1.89 3i22V1 GLN 75 H 0.04 0.10 0.17 -0.55 8.47 8.24 3i22V1 GLN 75 HA 0.06 0.19 0.94 -0.75 4.36 4.80 3i22V1 GLN 75 HB2 0.02 0.34 0.29 -0.04 2.15 2.76 3i22V1 GLN 75 HB3 0.05 -0.10 0.16 -0.04 2.02 2.10 3i22V1 GLN 75 HG2 0.08 -0.02 -0.11 -0.04 2.40 2.31 3i22V1 GLN 75 HG3 0.13 -0.04 -0.05 -0.04 2.39 2.39 3i22V1 GLN 75 HE21 0.06 -0.02 0.00 -0.04 6.97 6.97 3i22V1 GLN 75 HE22 0.08 -0.05 -0.01 -0.04 7.69 7.67 3i22V1 ASP 76 H -0.03 0.25 0.23 -0.55 8.40 8.30 3i22V1 ASP 76 HA -0.01 0.19 0.84 -0.75 4.63 4.89 3i22V1 ASP 76 HB2 0.04 -0.06 0.07 -0.04 2.71 2.72 3i22V1 ASP 76 HB3 0.02 0.02 -0.05 -0.04 2.70 2.66 3i22V1 VAL 77 H -0.03 0.24 0.11 -0.55 8.24 8.01 3i22V1 VAL 77 HA -0.05 0.07 0.93 -0.75 4.13 4.32 3i22V1 VAL 77 HB -0.00 0.01 0.04 -0.04 2.12 2.13 3i22V1 VAL 77 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.84 3i22V1 VAL 77 HG23 -0.05 0.00 -0.09 -0.04 0.95 0.77 3i22V1 GLN 78 H 0.03 0.68 0.37 -0.55 8.47 9.01 3i22V1 GLN 78 HA 0.03 0.14 0.96 -0.75 4.36 4.73 3i22V1 GLN 78 HB2 0.10 -0.07 -0.02 -0.04 2.15 2.12 3i22V1 GLN 78 HB3 0.15 0.05 0.27 -0.04 2.02 2.44 3i22V1 GLN 78 HG2 0.05 0.11 -0.07 -0.04 2.40 2.45 3i22V1 GLN 78 HG3 0.04 -0.01 -0.00 -0.04 2.39 2.37 3i22V1 GLN 78 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.82 3i22V1 GLN 78 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 3i22V1 ARG 79 H 0.02 0.17 -0.10 -0.55 8.46 8.00 3i22V1 ARG 79 HA 0.03 -0.08 0.37 -0.75 4.34 3.91 3i22V1 ARG 79 HB2 0.03 0.08 0.23 -0.04 1.90 2.20 3i22V1 ARG 79 HB3 -0.00 -0.05 0.03 -0.04 1.80 1.74 3i22V1 ARG 79 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.55 3i22V1 ARG 79 HG3 0.04 0.20 -0.04 -0.04 1.67 1.83 3i22V1 ARG 79 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 3i22V1 ARG 79 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 3i22V1 HIS 80 H 0.11 0.22 0.20 -0.55 8.41 8.39 3i22V1 HIS 80 HA 0.03 0.19 0.84 -0.75 4.63 4.94 3i22V1 HIS 80 HB2 0.01 0.05 -0.19 -0.04 3.26 3.09 3i22V1 HIS 80 HB3 -0.04 0.07 0.09 -0.04 3.20 3.27 3i22V1 HIS 80 HD2 0.03 0.07 -0.07 -0.04 6.97 6.95 3i22V1 HIS 80 HE1 -0.58 -0.03 0.05 -0.04 7.75 7.15 3i22V1 PRO 81 HA 0.02 0.08 0.36 -0.51 4.44 4.39 3i22V1 PRO 81 HB2 0.15 -0.03 0.01 -0.04 2.28 2.37 3i22V1 PRO 81 HB3 0.02 0.03 0.08 -0.04 2.02 2.10 3i22V1 PRO 81 HG2 -0.19 0.02 0.07 -0.04 2.03 1.89 3i22V1 PRO 81 HG3 -0.10 0.05 0.05 -0.04 2.03 1.99 3i22V1 PRO 81 HD2 -1.52 0.07 0.18 -0.04 3.68 2.37 3i22V1 PRO 81 HD3 -0.30 0.24 0.20 -0.04 3.65 3.75 3i22V1 TYR 82 H 0.57 -0.00 -0.31 -0.55 8.29 8.00 3i22V1 TYR 82 HA 0.09 0.17 0.45 -0.75 4.56 4.51 3i22V1 TYR 82 HB2 0.05 -0.00 0.02 -0.04 3.06 3.09 3i22V1 TYR 82 HB3 0.05 0.12 -0.16 -0.04 2.98 2.95 3i22V1 TYR 82 HD2 0.06 -0.02 -0.14 -0.04 7.15 7.01 3i22V1 TYR 82 HE2 0.09 0.01 -0.02 -0.04 6.85 6.90 3i22V1 LYS 83 H -1.09 0.03 0.06 -0.55 8.42 6.86 3i22V1 LYS 83 HA -0.31 0.11 0.44 -0.75 4.32 3.82 3i22V1 LYS 83 HB2 -1.28 -0.06 0.10 -0.04 1.87 0.59 3i22V1 LYS 83 HB3 -0.53 0.08 -0.07 -0.04 1.79 1.23 3i22V1 LYS 83 HG2 -1.52 -0.07 0.05 -0.04 1.46 -0.11 3i22V1 LYS 83 HG3 -0.47 0.01 0.02 -0.04 1.46 0.97 3i22V1 LYS 83 HD2 -0.21 0.04 0.00 -0.04 1.69 1.48 3i22V1 LYS 83 HD3 -0.18 0.04 0.01 -0.04 1.68 1.51 3i22V1 LYS 83 HE2 0.23 -0.02 -0.01 -0.04 2.99 3.15 3i22V1 LYS 83 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3i22V1 PRO 84 HA -0.06 0.07 0.28 -0.51 4.44 4.22 3i22V1 PRO 84 HB2 -0.08 -0.02 0.24 -0.04 2.28 2.38 3i22V1 PRO 84 HB3 -0.04 0.02 0.11 -0.04 2.02 2.07 3i22V1 PRO 84 HG2 -0.05 -0.01 0.12 -0.04 2.03 2.04 3i22V1 PRO 84 HG3 -0.03 0.09 0.14 -0.04 2.03 2.18 3i22V1 PRO 84 HD2 -0.14 0.04 0.15 -0.04 3.68 3.70 3i22V1 PRO 84 HD3 -0.10 0.13 0.27 -0.04 3.65 3.92 3i22V1 LYS 85 H -0.05 0.35 0.40 -0.55 8.42 8.57 3i22V1 LYS 85 HA -0.03 0.04 0.39 -0.75 4.32 3.97 3i22V1 LYS 85 HB2 0.05 -0.09 0.20 -0.04 1.87 1.99 3i22V1 LYS 85 HB3 -0.23 0.15 -0.02 -0.04 1.79 1.65 3i22V1 LYS 85 HG2 -0.48 0.13 -0.31 -0.04 1.46 0.76 3i22V1 LYS 85 HG3 0.01 0.06 -0.21 -0.04 1.46 1.27 3i22V1 LYS 85 HD2 -0.42 -0.07 -0.08 -0.04 1.69 1.07 3i22V1 LYS 85 HD3 -0.72 0.04 -0.02 -0.04 1.68 0.93 3i22V1 LYS 85 HE2 -0.46 0.05 -0.07 -0.04 2.99 2.48 3i22V1 LYS 85 HE3 -0.38 -0.05 -0.23 -0.04 2.99 2.30 3i22V1 LEU 86 H 0.12 0.16 0.13 -0.55 8.37 8.24 3i22V1 LEU 86 HA -0.02 0.12 0.77 -0.75 4.35 4.47 3i22V1 LEU 86 HB2 -0.98 0.01 -0.09 -0.04 1.64 0.54 3i22V1 LEU 86 HB3 -0.29 -0.09 0.00 -0.04 1.64 1.22 3i22V1 LEU 86 HG -0.23 -0.01 -0.18 -0.04 1.64 1.18 3i22V1 LEU 86 HD13 -0.34 0.01 -0.21 -0.04 0.93 0.35 3i22V1 LEU 86 HD23 -0.09 0.02 -0.21 -0.04 0.89 0.57 3i22V1 GLN 87 H 0.13 0.04 0.23 -0.55 8.47 8.32 3i22V1 GLN 87 HA 0.21 0.08 0.77 -0.75 4.36 4.67 3i22V1 GLN 87 HB2 0.12 0.35 0.06 -0.04 2.15 2.64 3i22V1 GLN 87 HB3 0.13 -0.10 0.06 -0.04 2.02 2.07 3i22V1 GLN 87 HG2 0.21 -0.07 0.09 -0.04 2.40 2.59 3i22V1 GLN 87 HG3 0.25 0.06 -0.50 -0.04 2.39 2.15 3i22V1 GLN 87 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.88 3i22V1 GLN 87 HE22 0.14 -0.03 0.02 -0.04 7.69 7.78 3i22V1 HIS 88 H 0.31 0.11 0.28 -0.55 8.41 8.57 3i22V1 HIS 88 HA -0.08 0.56 0.57 -0.75 4.63 4.93 3i22V1 HIS 88 HB2 -0.01 0.25 0.19 -0.04 3.26 3.65 3i22V1 HIS 88 HB3 0.02 -0.06 -0.15 -0.04 3.20 2.97 3i22V1 HIS 88 HD2 -0.10 -0.03 -0.31 -0.04 6.97 6.49 3i22V1 HIS 88 HE1 0.03 -0.00 -0.12 -0.04 7.75 7.61 3i22V1 ILE 89 H -0.81 0.25 0.35 -0.55 8.25 7.50 3i22V1 ILE 89 HA -0.17 0.19 0.94 -0.75 4.18 4.38 3i22V1 ILE 89 HB -0.40 0.05 -0.01 -0.04 1.89 1.49 3i22V1 ILE 89 HG12 -0.26 -0.03 0.01 -0.04 1.49 1.17 3i22V1 ILE 89 HG13 -1.06 0.02 -0.17 -0.04 1.21 -0.04 3i22V1 ILE 89 HG23 -0.01 -0.07 -0.15 -0.04 0.93 0.65 3i22V1 ILE 89 HD13 0.08 0.00 -0.17 -0.04 0.88 0.76 3i22V1 ASP 90 H -0.19 0.73 0.34 -0.55 8.40 8.73 3i22V1 ASP 90 HA -0.22 0.14 0.94 -0.75 4.63 4.73 3i22V1 ASP 90 HB2 0.05 -0.08 0.27 -0.04 2.71 2.91 3i22V1 ASP 90 HB3 0.25 0.08 0.05 -0.04 2.70 3.03 3i22V1 PHE 91 H -0.30 0.58 0.31 -0.55 8.34 8.38 3i22V1 PHE 91 HA -0.11 0.14 0.78 -0.75 4.62 4.67 3i22V1 PHE 91 HB2 -0.21 0.21 0.26 -0.04 3.15 3.37 3i22V1 PHE 91 HB3 -0.14 0.01 0.08 -0.04 3.06 2.97 3i22V1 PHE 91 HD2 -0.08 0.09 -0.18 -0.04 7.28 7.07 3i22V1 PHE 91 HE2 0.04 -0.01 -0.20 -0.04 7.38 7.16 3i22V1 PHE 91 HZ 0.14 -0.03 -0.17 -0.04 7.32 7.21 3i22V1 VAL 92 H 0.08 0.20 0.29 -0.55 8.24 8.27 3i22V1 VAL 92 HA -0.14 0.41 1.05 -0.75 4.13 4.70 3i22V1 VAL 92 HB 0.07 -0.36 0.31 -0.04 2.12 2.11 3i22V1 VAL 92 HG13 0.13 0.06 -0.08 -0.04 0.97 1.04 3i22V1 VAL 92 HG23 0.06 0.10 -0.02 -0.04 0.95 1.05 3i22V1 ARG 93 H 0.04 -0.11 0.22 -0.55 8.46 8.05 3i22V1 ARG 93 HA -0.01 0.52 0.92 -0.75 4.34 5.02 3i22V1 ARG 93 HB2 0.03 -0.37 0.03 -0.04 1.90 1.56 3i22V1 ARG 93 HB3 0.01 0.10 0.02 -0.04 1.80 1.89 3i22V1 ARG 93 HG2 -0.01 0.19 -0.12 -0.04 1.67 1.69 3i22V1 ARG 93 HG3 -0.01 -0.02 -0.74 -0.04 1.67 0.86 3i22V1 ARG 93 HD2 0.05 -0.17 -0.39 -0.04 3.22 2.67 3i22V1 ARG 93 HD3 0.02 -0.04 -0.17 -0.04 3.22 2.99 3i22V1 ALA 94 H 0.04 -0.11 0.17 -0.55 8.40 7.96 3i22V1 ALA 94 HA 0.02 0.34 0.78 -0.75 4.34 4.73 3i22V1 ALA 94 HB3 0.03 0.02 0.07 -0.04 1.41 1.49