============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 25 0.840 -8.077 186.112 113.499 -99.200 -91.000 PHE 29 1.000 -2.576 184.077 113.369 -99.200 -91.000 PHE 46 1.000 2.589 204.811 124.801 -99.200 -91.000 PHE 47 1.000 -1.644 200.329 121.647 -99.200 -91.000 PHE 91 1.000 21.023 228.837 66.250 -99.200 -91.000 HIS 128 0.900 9.556 230.650 78.728 -99.200 -91.000 PHE 132 1.000 11.674 224.465 91.881 -99.200 -91.000 HIS 135 0.900 7.134 219.580 100.322 -99.200 -91.000 PHE 139 1.000 2.857 223.927 92.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i22H1 MET 1 HA 0.01 -0.14 0.19 -0.75 4.52 3.82 3i22H1 MET 1 HB2 0.02 -0.07 0.04 -0.04 2.15 2.10 3i22H1 MET 1 HB3 0.02 0.53 0.21 -0.04 2.03 2.75 3i22H1 MET 1 HG2 0.02 -0.03 -0.33 -0.04 2.63 2.25 3i22H1 MET 1 HG3 0.00 -0.02 -0.27 -0.04 2.56 2.23 3i22H1 MET 1 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 3i22H1 GLN 2 H -0.00 0.04 0.11 -0.55 8.47 8.08 3i22H1 GLN 2 HA -0.01 0.15 0.28 -0.75 4.36 4.02 3i22H1 GLN 2 HB2 -0.01 -0.12 0.09 -0.04 2.15 2.07 3i22H1 GLN 2 HB3 -0.01 -0.00 -0.09 -0.04 2.02 1.87 3i22H1 GLN 2 HG2 0.00 0.02 0.04 -0.04 2.40 2.42 3i22H1 GLN 2 HG3 -0.00 -0.01 -0.01 -0.04 2.39 2.34 3i22H1 GLN 2 HE21 0.00 -0.01 -0.07 -0.04 6.97 6.85 3i22H1 GLN 2 HE22 0.00 0.02 -0.05 -0.04 7.69 7.62 3i22H1 VAL 3 H -0.02 -0.15 0.03 -0.55 8.24 7.56 3i22H1 VAL 3 HA -0.04 -0.20 0.57 -0.75 4.13 3.70 3i22H1 VAL 3 HB -0.05 0.11 -0.29 -0.04 2.12 1.85 3i22H1 VAL 3 HG13 -0.01 -0.09 -0.07 -0.04 0.97 0.76 3i22H1 VAL 3 HG23 -0.04 0.05 -0.35 -0.04 0.95 0.57 3i22H1 ILE 4 H -0.12 0.16 0.18 -0.55 8.25 7.93 3i22H1 ILE 4 HA -0.14 0.41 0.81 -0.75 4.18 4.52 3i22H1 ILE 4 HB -0.43 -0.03 -0.06 -0.04 1.89 1.33 3i22H1 ILE 4 HG12 -0.11 0.04 -0.23 -0.04 1.49 1.14 3i22H1 ILE 4 HG13 -0.11 -0.16 -0.11 -0.04 1.21 0.80 3i22H1 ILE 4 HG23 -0.30 0.02 -0.37 -0.04 0.93 0.23 3i22H1 ILE 4 HD13 -0.11 0.00 -0.12 -0.04 0.88 0.61 3i22H1 LEU 5 H -0.17 0.13 0.20 -0.55 8.37 7.98 3i22H1 LEU 5 HA -0.13 0.18 0.69 -0.75 4.35 4.34 3i22H1 LEU 5 HB2 -0.10 -0.31 0.10 -0.04 1.64 1.28 3i22H1 LEU 5 HB3 -0.09 -0.09 0.10 -0.04 1.64 1.53 3i22H1 LEU 5 HG -0.10 0.24 0.17 -0.04 1.64 1.91 3i22H1 LEU 5 HD13 -0.06 -0.03 -0.14 -0.04 0.93 0.66 3i22H1 LEU 5 HD23 -0.11 0.02 -0.11 -0.04 0.89 0.64 3i22H1 LEU 6 H -0.08 0.48 0.20 -0.55 8.37 8.42 3i22H1 LEU 6 HA -0.04 0.19 0.75 -0.75 4.35 4.49 3i22H1 LEU 6 HB2 -0.05 -0.10 -0.50 -0.04 1.64 0.95 3i22H1 LEU 6 HB3 -0.02 0.08 -0.07 -0.04 1.64 1.59 3i22H1 LEU 6 HG 0.05 0.04 -0.04 -0.04 1.64 1.64 3i22H1 LEU 6 HD13 -0.05 0.05 -0.51 -0.04 0.93 0.38 3i22H1 LEU 6 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.69 3i22H1 ASP 7 H -0.06 -0.04 0.09 -0.55 8.40 7.84 3i22H1 ASP 7 HA -0.02 0.27 0.80 -0.75 4.63 4.93 3i22H1 ASP 7 HB2 -0.04 -0.00 0.20 -0.04 2.71 2.83 3i22H1 ASP 7 HB3 -0.02 -0.26 0.32 -0.04 2.70 2.70 3i22H1 LYS 8 H -0.01 0.04 0.24 -0.55 8.42 8.13 3i22H1 LYS 8 HA -0.02 -0.10 1.01 -0.75 4.32 4.45 3i22H1 LYS 8 HB2 -0.00 0.14 0.13 -0.04 1.87 2.10 3i22H1 LYS 8 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.76 3i22H1 LYS 8 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 3i22H1 LYS 8 HG3 0.00 -0.15 0.14 -0.04 1.46 1.42 3i22H1 LYS 8 HD2 0.01 0.41 -0.53 -0.04 1.69 1.55 3i22H1 LYS 8 HD3 0.01 0.03 -0.08 -0.04 1.68 1.60 3i22H1 LYS 8 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 3i22H1 LYS 8 HE3 0.02 -0.14 0.04 -0.04 2.99 2.87 3i22H1 VAL 9 H -0.00 -0.14 0.18 -0.55 8.24 7.72 3i22H1 VAL 9 HA 0.03 -0.06 0.41 -0.75 4.13 3.76 3i22H1 VAL 9 HB -0.03 0.25 -0.33 -0.04 2.12 1.96 3i22H1 VAL 9 HG13 -0.01 -0.06 -0.10 -0.04 0.97 0.76 3i22H1 VAL 9 HG23 -0.07 -0.04 -0.03 -0.04 0.95 0.76 3i22H1 ALA 10 H 0.10 0.01 0.12 -0.55 8.40 8.08 3i22H1 ALA 10 HA 0.05 0.08 0.29 -0.75 4.34 4.01 3i22H1 ALA 10 HB3 0.10 0.00 0.19 -0.04 1.41 1.66 3i22H1 ASN 11 H 0.07 0.06 0.10 -0.55 8.53 8.21 3i22H1 ASN 11 HA 0.02 0.20 0.37 -0.75 4.76 4.60 3i22H1 ASN 11 HB2 0.04 -0.04 0.13 -0.04 2.88 2.97 3i22H1 ASN 11 HB3 0.02 0.02 0.23 -0.04 2.79 3.02 3i22H1 ASN 11 HD21 0.01 0.02 0.01 -0.04 7.03 7.04 3i22H1 ASN 11 HD22 0.03 -0.04 0.06 -0.04 7.74 7.75 3i22H1 LEU 12 H 0.02 0.42 -0.64 -0.55 8.37 7.63 3i22H1 LEU 12 HA 0.01 0.03 0.46 -0.75 4.35 4.09 3i22H1 LEU 12 HB2 0.01 -0.04 -0.03 -0.04 1.64 1.54 3i22H1 LEU 12 HB3 0.02 0.16 0.05 -0.04 1.64 1.84 3i22H1 LEU 12 HG 0.07 -0.19 -0.33 -0.04 1.64 1.15 3i22H1 LEU 12 HD13 -0.01 0.01 -0.20 -0.04 0.93 0.69 3i22H1 LEU 12 HD23 0.08 0.01 -0.11 -0.04 0.89 0.84 3i22H1 GLY 13 H -0.01 0.06 0.03 -0.55 8.43 7.97 3i22H1 GLY 13 HA2 -0.03 -0.07 0.31 -0.51 4.01 3.71 3i22H1 GLY 13 HA3 -0.03 0.08 0.38 -0.51 4.01 3.92 3i22H1 SER 14 H -0.03 0.09 -0.04 -0.55 8.46 7.94 3i22H1 SER 14 HA -0.02 0.28 0.95 -0.75 4.49 4.95 3i22H1 SER 14 HB2 -0.01 -0.07 0.05 -0.04 3.95 3.87 3i22H1 SER 14 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 3i22H1 LEU 15 H -0.03 0.22 0.17 -0.55 8.37 8.18 3i22H1 LEU 15 HA -0.03 0.44 0.43 -0.75 4.35 4.44 3i22H1 LEU 15 HB2 -0.02 0.12 -0.19 -0.04 1.64 1.51 3i22H1 LEU 15 HB3 -0.01 -0.00 0.06 -0.04 1.64 1.65 3i22H1 LEU 15 HG -0.01 -0.00 -0.06 -0.04 1.64 1.52 3i22H1 LEU 15 HD13 -0.01 0.04 -0.12 -0.04 0.93 0.79 3i22H1 LEU 15 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.75 3i22H1 GLY 16 H -0.07 0.01 -0.06 -0.55 8.43 7.76 3i22H1 GLY 16 HA2 -0.15 0.09 0.24 -0.51 4.01 3.68 3i22H1 GLY 16 HA3 -0.08 0.15 0.48 -0.51 4.01 4.05 3i22H1 ASP 17 H -0.09 0.01 0.03 -0.55 8.40 7.81 3i22H1 ASP 17 HA -0.06 0.26 0.91 -0.75 4.63 4.98 3i22H1 ASP 17 HB2 -0.05 -0.13 -0.00 -0.04 2.71 2.48 3i22H1 ASP 17 HB3 -0.04 0.10 -0.07 -0.04 2.70 2.65 3i22H1 GLN 18 H -0.05 0.19 0.08 -0.55 8.47 8.14 3i22H1 GLN 18 HA -0.07 0.27 0.75 -0.75 4.36 4.55 3i22H1 GLN 18 HB2 -0.05 -0.07 0.03 -0.04 2.15 2.03 3i22H1 GLN 18 HB3 -0.03 -0.01 0.15 -0.04 2.02 2.10 3i22H1 GLN 18 HG2 -0.03 0.26 -0.28 -0.04 2.40 2.31 3i22H1 GLN 18 HG3 -0.05 -0.12 -0.29 -0.04 2.39 1.89 3i22H1 GLN 18 HE21 0.00 0.03 -0.02 -0.04 6.97 6.95 3i22H1 GLN 18 HE22 -0.01 -0.12 -0.07 -0.04 7.69 7.45 3i22H1 VAL 19 H -0.05 0.46 0.16 -0.55 8.24 8.26 3i22H1 VAL 19 HA -0.02 0.11 0.90 -0.75 4.13 4.37 3i22H1 VAL 19 HB -0.01 0.02 -0.05 -0.04 2.12 2.03 3i22H1 VAL 19 HG13 -0.03 -0.04 -0.21 -0.04 0.97 0.65 3i22H1 VAL 19 HG23 -0.05 0.02 -0.14 -0.04 0.95 0.75 3i22H1 ASN 20 H -0.00 0.08 0.10 -0.55 8.53 8.17 3i22H1 ASN 20 HA -0.00 0.25 0.63 -0.75 4.76 4.88 3i22H1 ASN 20 HB2 0.00 -0.04 0.04 -0.04 2.88 2.84 3i22H1 ASN 20 HB3 0.01 -0.05 0.15 -0.04 2.79 2.85 3i22H1 ASN 20 HD21 0.01 0.03 -0.11 -0.04 7.03 6.92 3i22H1 ASN 20 HD22 0.00 0.04 -0.27 -0.04 7.74 7.48 3i22H1 VAL 21 H 0.01 0.66 0.30 -0.55 8.24 8.66 3i22H1 VAL 21 HA 0.05 0.12 0.85 -0.75 4.13 4.41 3i22H1 VAL 21 HB 0.01 0.05 -0.14 -0.04 2.12 2.00 3i22H1 VAL 21 HG13 0.02 0.04 -0.28 -0.04 0.97 0.71 3i22H1 VAL 21 HG23 0.18 -0.07 0.08 -0.04 0.95 1.10 3i22H1 LYS 22 H 0.09 0.06 0.16 -0.55 8.42 8.18 3i22H1 LYS 22 HA 0.04 0.29 0.85 -0.75 4.32 4.74 3i22H1 LYS 22 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 3i22H1 LYS 22 HB3 0.03 0.10 0.05 -0.04 1.79 1.93 3i22H1 LYS 22 HG2 0.06 0.01 0.15 -0.04 1.46 1.64 3i22H1 LYS 22 HG3 0.06 -0.21 0.03 -0.04 1.46 1.30 3i22H1 LYS 22 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 3i22H1 LYS 22 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 3i22H1 LYS 22 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 3i22H1 LYS 22 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 3i22H1 ALA 23 H 0.03 0.19 0.13 -0.55 8.40 8.20 3i22H1 ALA 23 HA 0.04 0.04 -0.01 -0.75 4.34 3.66 3i22H1 ALA 23 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 3i22H1 GLY 24 H 0.06 -0.06 -0.91 -0.55 8.43 6.98 3i22H1 GLY 24 HA2 0.05 0.20 0.56 -0.51 4.01 4.31 3i22H1 GLY 24 HA3 0.04 -0.08 0.25 -0.51 4.01 3.72 3i22H1 TYR 25 H 0.14 0.06 0.07 -0.55 8.29 8.01 3i22H1 TYR 25 HA 0.07 0.02 0.35 -0.75 4.56 4.25 3i22H1 TYR 25 HB2 0.03 0.01 0.18 -0.04 3.06 3.23 3i22H1 TYR 25 HB3 0.05 -0.02 0.04 -0.04 2.98 3.01 3i22H1 TYR 25 HD2 0.13 -0.05 0.05 -0.04 7.15 7.24 3i22H1 TYR 25 HE2 0.12 0.02 -0.01 -0.04 6.85 6.94 3i22H1 ALA 26 H 0.16 0.23 -0.35 -0.55 8.40 7.90 3i22H1 ALA 26 HA 0.06 -0.21 0.56 -0.75 4.34 3.99 3i22H1 ALA 26 HB3 0.02 0.03 -0.17 -0.04 1.41 1.24 3i22H1 ARG 27 H 0.03 -0.02 0.11 -0.55 8.46 8.02 3i22H1 ARG 27 HA 0.03 -0.03 0.31 -0.75 4.34 3.90 3i22H1 ARG 27 HB2 0.03 -0.11 -0.36 -0.04 1.90 1.42 3i22H1 ARG 27 HB3 0.04 0.25 0.27 -0.04 1.80 2.31 3i22H1 ARG 27 HG2 0.02 -0.00 0.04 -0.04 1.67 1.69 3i22H1 ARG 27 HG3 0.02 0.02 0.13 -0.04 1.67 1.81 3i22H1 ARG 27 HD2 0.02 0.02 0.03 -0.04 3.22 3.24 3i22H1 ARG 27 HD3 0.02 -0.11 0.06 -0.04 3.22 3.14 3i22H1 ASN 28 H 0.11 -0.40 -0.25 -0.55 8.53 7.44 3i22H1 ASN 28 HA 0.08 0.07 0.34 -0.75 4.76 4.50 3i22H1 ASN 28 HB2 0.10 0.49 -0.23 -0.04 2.88 3.20 3i22H1 ASN 28 HB3 0.11 -0.11 -0.11 -0.04 2.79 2.63 3i22H1 ASN 28 HD21 0.03 -0.05 0.02 -0.04 7.03 7.00 3i22H1 ASN 28 HD22 0.04 -0.10 -0.05 -0.04 7.74 7.59 3i22H1 PHE 29 H 0.21 0.11 0.23 -0.55 8.34 8.34 3i22H1 PHE 29 HA 0.05 0.21 0.84 -0.75 4.62 4.97 3i22H1 PHE 29 HB2 0.10 0.07 -0.13 -0.04 3.15 3.15 3i22H1 PHE 29 HB3 0.27 0.04 0.20 -0.04 3.06 3.53 3i22H1 PHE 29 HD2 0.21 0.00 -0.01 -0.04 7.28 7.45 3i22H1 PHE 29 HE2 0.10 -0.01 -0.03 -0.04 7.38 7.40 3i22H1 PHE 29 HZ 0.06 0.01 -0.03 -0.04 7.32 7.32 3i22H1 LEU 30 H 0.25 0.53 0.13 -0.55 8.37 8.73 3i22H1 LEU 30 HA -0.27 0.09 0.17 -0.75 4.35 3.58 3i22H1 LEU 30 HB2 -0.06 -0.08 -0.14 -0.04 1.64 1.32 3i22H1 LEU 30 HB3 -0.15 0.04 -0.16 -0.04 1.64 1.32 3i22H1 LEU 30 HG -0.17 0.01 -0.17 -0.04 1.64 1.27 3i22H1 LEU 30 HD13 -0.58 0.01 -0.18 -0.04 0.93 0.14 3i22H1 LEU 30 HD23 -0.33 0.01 -0.08 -0.04 0.89 0.45 3i22H1 VAL 31 H -0.02 -0.11 -0.44 -0.55 8.24 7.12 3i22H1 VAL 31 HA -0.06 0.32 1.05 -0.75 4.13 4.69 3i22H1 VAL 31 HB 0.00 -0.20 0.16 -0.04 2.12 2.04 3i22H1 VAL 31 HG13 -0.00 0.04 -0.11 -0.04 0.97 0.86 3i22H1 VAL 31 HG23 -0.01 0.05 -0.08 -0.04 0.95 0.87 3i22H1 PRO 32 HA -0.02 0.10 0.36 -0.51 4.44 4.37 3i22H1 PRO 32 HB2 0.01 0.12 -0.13 -0.04 2.28 2.24 3i22H1 PRO 32 HB3 0.01 0.05 0.03 -0.04 2.02 2.07 3i22H1 PRO 32 HG2 0.05 0.20 -0.41 -0.04 2.03 1.83 3i22H1 PRO 32 HG3 0.02 0.06 -0.14 -0.04 2.03 1.94 3i22H1 PRO 32 HD2 0.00 0.10 -0.30 -0.04 3.68 3.44 3i22H1 PRO 32 HD3 0.02 -0.17 0.05 -0.04 3.65 3.50 3i22H1 GLN 33 H -0.17 0.46 -0.46 -0.55 8.47 7.76 3i22H1 GLN 33 HA -0.10 0.17 0.70 -0.75 4.36 4.37 3i22H1 GLN 33 HB2 -0.36 -0.03 -0.00 -0.04 2.15 1.72 3i22H1 GLN 33 HB3 -0.61 -0.03 -0.12 -0.04 2.02 1.22 3i22H1 GLN 33 HG2 -0.31 -0.07 -0.01 -0.04 2.40 1.97 3i22H1 GLN 33 HG3 -0.17 0.03 0.10 -0.04 2.39 2.31 3i22H1 GLN 33 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 3i22H1 GLN 33 HE22 -0.04 0.01 0.02 -0.04 7.69 7.64 3i22H1 GLY 34 H -0.09 0.43 -0.51 -0.55 8.43 7.72 3i22H1 GLY 34 HA2 -0.06 0.05 0.34 -0.51 4.01 3.83 3i22H1 GLY 34 HA3 -0.05 0.02 0.32 -0.51 4.01 3.78 3i22H1 LYS 35 H -0.12 0.47 0.15 -0.55 8.42 8.36 3i22H1 LYS 35 HA -0.10 0.17 0.88 -0.75 4.32 4.52 3i22H1 LYS 35 HB2 -0.21 -0.05 0.02 -0.04 1.87 1.59 3i22H1 LYS 35 HB3 -0.14 -0.16 0.08 -0.04 1.79 1.54 3i22H1 LYS 35 HG2 -0.28 0.14 -0.77 -0.04 1.46 0.51 3i22H1 LYS 35 HG3 -0.55 -0.10 -0.22 -0.04 1.46 0.54 3i22H1 LYS 35 HD2 -0.09 -0.18 -0.00 -0.04 1.69 1.37 3i22H1 LYS 35 HD3 -0.11 0.18 -0.07 -0.04 1.68 1.63 3i22H1 LYS 35 HE2 -0.19 0.20 -0.04 -0.04 2.99 2.92 3i22H1 LYS 35 HE3 -0.25 -0.10 -0.06 -0.04 2.99 2.54 3i22H1 ALA 36 H -0.09 0.32 0.31 -0.55 8.40 8.40 3i22H1 ALA 36 HA -0.10 -0.02 0.43 -0.75 4.34 3.89 3i22H1 ALA 36 HB3 -0.11 0.05 -0.20 -0.04 1.41 1.10 3i22H1 VAL 37 H -0.11 0.94 0.23 -0.55 8.24 8.74 3i22H1 VAL 37 HA -0.01 0.20 0.90 -0.75 4.13 4.47 3i22H1 VAL 37 HB 0.06 0.05 -0.10 -0.04 2.12 2.09 3i22H1 VAL 37 HG13 -0.21 -0.03 -0.11 -0.04 0.97 0.58 3i22H1 VAL 37 HG23 0.12 0.01 -0.16 -0.04 0.95 0.88 3i22H1 PRO 38 HA -0.01 0.01 0.49 -0.51 4.44 4.43 3i22H1 PRO 38 HB2 0.02 -0.02 0.06 -0.04 2.28 2.30 3i22H1 PRO 38 HB3 0.01 0.08 0.03 -0.04 2.02 2.10 3i22H1 PRO 38 HG2 0.01 0.08 0.08 -0.04 2.03 2.17 3i22H1 PRO 38 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 3i22H1 PRO 38 HD2 0.03 0.11 0.22 -0.04 3.68 4.00 3i22H1 PRO 38 HD3 0.00 0.25 0.22 -0.04 3.65 4.09 3i22H1 ALA 39 H -0.01 0.05 0.21 -0.55 8.40 8.11 3i22H1 ALA 39 HA 0.02 0.04 0.34 -0.75 4.34 3.98 3i22H1 ALA 39 HB3 -0.00 0.03 0.16 -0.04 1.41 1.56 3i22H1 THR 40 H 0.06 0.56 0.42 -0.55 8.28 8.77 3i22H1 THR 40 HA 0.03 0.20 0.35 -0.75 4.39 4.22 3i22H1 THR 40 HB 0.03 0.03 0.22 -0.04 4.32 4.56 3i22H1 THR 40 HG23 0.03 0.08 -0.02 -0.04 1.22 1.27 3i22H1 LYS 41 H 0.06 0.04 -0.55 -0.55 8.42 7.42 3i22H1 LYS 41 HA 0.06 -0.00 0.31 -0.75 4.32 3.93 3i22H1 LYS 41 HB2 0.03 0.25 0.01 -0.04 1.87 2.12 3i22H1 LYS 41 HB3 0.03 0.03 0.01 -0.04 1.79 1.82 3i22H1 LYS 41 HG2 0.03 -0.00 -0.02 -0.04 1.46 1.42 3i22H1 LYS 41 HG3 0.03 0.06 -0.17 -0.04 1.46 1.33 3i22H1 LYS 41 HD2 0.02 0.04 -0.09 -0.04 1.69 1.62 3i22H1 LYS 41 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 3i22H1 LYS 41 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 3i22H1 LYS 41 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 3i22H1 LYS 42 H 0.04 0.94 -0.27 -0.55 8.42 8.58 3i22H1 LYS 42 HA 0.03 0.12 0.52 -0.75 4.32 4.23 3i22H1 LYS 42 HB2 0.02 0.07 0.13 -0.04 1.87 2.04 3i22H1 LYS 42 HB3 0.03 -0.06 0.04 -0.04 1.79 1.76 3i22H1 LYS 42 HG2 0.00 -0.00 -0.25 -0.04 1.46 1.17 3i22H1 LYS 42 HG3 -0.01 0.02 0.05 -0.04 1.46 1.49 3i22H1 LYS 42 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.64 3i22H1 LYS 42 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 3i22H1 LYS 42 HE2 0.01 -0.01 -0.11 -0.04 2.99 2.84 3i22H1 LYS 42 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 3i22H1 ASN 43 H 0.10 -0.08 -0.45 -0.55 8.53 7.55 3i22H1 ASN 43 HA 0.08 0.25 0.55 -0.75 4.76 4.89 3i22H1 ASN 43 HB2 0.22 -0.17 0.01 -0.04 2.88 2.91 3i22H1 ASN 43 HB3 0.55 0.11 -0.12 -0.04 2.79 3.29 3i22H1 ASN 43 HD21 0.05 0.06 -0.10 -0.04 7.03 7.01 3i22H1 ASN 43 HD22 0.05 0.08 -0.21 -0.04 7.74 7.62 3i22H1 ILE 44 H 0.16 -0.14 -0.15 -0.55 8.25 7.57 3i22H1 ILE 44 HA 0.28 0.05 0.24 -0.75 4.18 4.01 3i22H1 ILE 44 HB 0.07 0.04 0.09 -0.04 1.89 2.05 3i22H1 ILE 44 HG12 0.07 0.07 0.03 -0.04 1.49 1.62 3i22H1 ILE 44 HG13 0.07 0.09 -0.40 -0.04 1.21 0.93 3i22H1 ILE 44 HG23 0.06 -0.07 0.01 -0.04 0.93 0.89 3i22H1 ILE 44 HD13 0.04 0.01 -0.01 -0.04 0.88 0.88 3i22H1 GLU 45 H 0.10 0.21 -0.85 -0.55 8.60 7.52 3i22H1 GLU 45 HA 0.06 0.05 0.55 -0.75 4.29 4.19 3i22H1 GLU 45 HB2 0.05 0.08 0.07 -0.04 2.09 2.25 3i22H1 GLU 45 HB3 0.07 0.08 0.05 -0.04 1.99 2.15 3i22H1 GLU 45 HG2 0.04 -0.01 -0.03 -0.04 2.34 2.31 3i22H1 GLU 45 HG3 0.07 0.03 -0.18 -0.04 2.34 2.21 3i22H1 PHE 46 H 0.11 0.20 -0.07 -0.55 8.34 8.03 3i22H1 PHE 46 HA -0.11 0.09 0.55 -0.75 4.62 4.40 3i22H1 PHE 46 HB2 -0.13 -0.02 0.15 -0.04 3.15 3.10 3i22H1 PHE 46 HB3 -0.33 -0.00 0.16 -0.04 3.06 2.85 3i22H1 PHE 46 HD2 -0.24 -0.00 0.06 -0.04 7.28 7.06 3i22H1 PHE 46 HE2 -0.10 -0.01 0.03 -0.04 7.38 7.25 3i22H1 PHE 46 HZ -0.07 -0.02 0.02 -0.04 7.32 7.21 3i22H1 PHE 47 H 0.05 0.24 -1.36 -0.55 8.34 6.72 3i22H1 PHE 47 HA -0.16 0.14 0.75 -0.75 4.62 4.60 3i22H1 PHE 47 HB2 -0.01 -0.07 -0.04 -0.04 3.15 2.99 3i22H1 PHE 47 HB3 -0.03 -0.08 -0.14 -0.04 3.06 2.76 3i22H1 PHE 47 HD2 -0.02 -0.11 -0.41 -0.04 7.28 6.69 3i22H1 PHE 47 HE2 0.01 -0.06 -0.11 -0.04 7.38 7.18 3i22H1 PHE 47 HZ 0.03 -0.02 -0.10 -0.04 7.32 7.19 3i22H1 GLU 48 H 0.15 0.15 0.13 -0.55 8.60 8.49 3i22H1 GLU 48 HA 0.03 -0.11 0.73 -0.75 4.29 4.20 3i22H1 GLU 48 HB2 0.06 0.19 0.30 -0.04 2.09 2.60 3i22H1 GLU 48 HB3 0.03 0.06 0.12 -0.04 1.99 2.16 3i22H1 GLU 48 HG2 0.02 -0.05 0.13 -0.04 2.34 2.40 3i22H1 GLU 48 HG3 0.02 0.00 0.07 -0.04 2.34 2.40 3i22H1 ALA 49 H -0.00 -0.05 0.28 -0.55 8.40 8.08 3i22H1 ALA 49 HA -0.00 0.05 0.06 -0.75 4.34 3.70 3i22H1 ALA 49 HB3 -0.01 0.08 -0.08 -0.04 1.41 1.36 3i22H1 ARG 50 H -0.03 0.20 0.18 -0.55 8.46 8.26 3i22H1 ARG 50 HA -0.04 -0.08 0.46 -0.75 4.34 3.93 3i22H1 ARG 50 HB2 -0.08 0.28 0.08 -0.04 1.90 2.14 3i22H1 ARG 50 HB3 -0.01 0.11 0.15 -0.04 1.80 2.01 3i22H1 ARG 50 HG2 -0.04 0.09 0.03 -0.04 1.67 1.71 3i22H1 ARG 50 HG3 -0.05 -0.24 0.17 -0.04 1.67 1.51 3i22H1 ARG 50 HD2 -0.16 0.07 0.02 -0.04 3.22 3.11 3i22H1 ARG 50 HD3 -0.13 -0.09 0.05 -0.04 3.22 3.00 3i22H1 ARG 51 H -0.00 0.07 0.09 -0.55 8.46 8.06 3i22H1 ARG 51 HA -0.01 0.13 0.38 -0.75 4.34 4.09 3i22H1 ARG 51 HB2 -0.00 -0.05 0.05 -0.04 1.90 1.86 3i22H1 ARG 51 HB3 -0.01 0.06 0.12 -0.04 1.80 1.93 3i22H1 ARG 51 HG2 -0.01 0.10 0.09 -0.04 1.67 1.81 3i22H1 ARG 51 HG3 -0.00 -0.06 0.13 -0.04 1.67 1.69 3i22H1 ARG 51 HD2 -0.01 0.02 0.06 -0.04 3.22 3.25 3i22H1 ARG 51 HD3 -0.02 0.09 0.08 -0.04 3.22 3.33 3i22H1 ALA 52 H -0.01 0.06 -0.98 -0.55 8.40 6.92 3i22H1 ALA 52 HA -0.00 0.12 0.82 -0.75 4.34 4.52 3i22H1 ALA 52 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 3i22H1 GLU 53 H -0.02 0.13 0.18 -0.55 8.60 8.35 3i22H1 GLU 53 HA -0.01 0.21 0.72 -0.75 4.29 4.46 3i22H1 GLU 53 HB2 -0.03 0.04 -0.76 -0.04 2.09 1.30 3i22H1 GLU 53 HB3 -0.04 -0.26 0.24 -0.04 1.99 1.89 3i22H1 GLU 53 HG2 -0.01 0.05 -0.03 -0.04 2.34 2.31 3i22H1 GLU 53 HG3 -0.03 0.03 -0.07 -0.04 2.34 2.23 3i22H1 LEU 54 H -0.03 0.17 0.17 -0.55 8.37 8.14 3i22H1 LEU 54 HA -0.01 0.09 0.35 -0.75 4.35 4.02 3i22H1 LEU 54 HB2 -0.01 0.04 0.11 -0.04 1.64 1.74 3i22H1 LEU 54 HB3 -0.02 0.03 0.12 -0.04 1.64 1.72 3i22H1 LEU 54 HG -0.03 -0.10 0.15 -0.04 1.64 1.61 3i22H1 LEU 54 HD13 -0.01 0.02 -0.15 -0.04 0.93 0.74 3i22H1 LEU 54 HD23 -0.03 0.02 0.02 -0.04 0.89 0.86 3i22H1 GLU 55 H -0.01 -0.04 -1.00 -0.55 8.60 7.01 3i22H1 GLU 55 HA -0.00 0.12 0.56 -0.75 4.29 4.21 3i22H1 GLU 55 HB2 -0.01 0.05 -0.05 -0.04 2.09 2.04 3i22H1 GLU 55 HB3 -0.01 -0.17 -0.25 -0.04 1.99 1.52 3i22H1 GLU 55 HG2 -0.00 0.15 0.03 -0.04 2.34 2.47 3i22H1 GLU 55 HG3 -0.00 -0.06 -0.38 -0.04 2.34 1.86 3i22H1 ALA 56 H -0.00 0.21 -0.21 -0.55 8.40 7.85 3i22H1 ALA 56 HA 0.00 0.04 0.55 -0.75 4.34 4.18 3i22H1 ALA 56 HB3 -0.00 0.08 0.13 -0.04 1.41 1.57 3i22H1 LYS 57 H -0.00 0.59 -0.24 -0.55 8.42 8.21 3i22H1 LYS 57 HA 0.00 0.14 0.51 -0.75 4.32 4.21 3i22H1 LYS 57 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.87 3i22H1 LYS 57 HB3 -0.00 0.06 0.01 -0.04 1.79 1.82 3i22H1 LYS 57 HG2 -0.01 -0.12 -0.32 -0.04 1.46 0.97 3i22H1 LYS 57 HG3 -0.00 -0.00 -0.18 -0.04 1.46 1.23 3i22H1 LYS 57 HD2 0.00 0.01 -0.28 -0.04 1.69 1.38 3i22H1 LYS 57 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.55 3i22H1 LYS 57 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 3i22H1 LYS 57 HE3 -0.00 0.08 -0.12 -0.04 2.99 2.91 3i22H1 LEU 58 H 0.00 0.17 -0.72 -0.55 8.37 7.28 3i22H1 LEU 58 HA 0.00 0.16 0.72 -0.75 4.35 4.47 3i22H1 LEU 58 HB2 0.00 0.27 -0.01 -0.04 1.64 1.86 3i22H1 LEU 58 HB3 0.01 0.04 0.07 -0.04 1.64 1.72 3i22H1 LEU 58 HG 0.01 -0.16 -0.01 -0.04 1.64 1.44 3i22H1 LEU 58 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 3i22H1 LEU 58 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 3i22H1 ALA 59 H 0.01 0.34 0.07 -0.55 8.40 8.28 3i22H1 ALA 59 HA 0.01 -0.01 0.47 -0.75 4.34 4.05 3i22H1 ALA 59 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 3i22H1 GLU 60 H 0.00 0.21 -0.59 -0.55 8.60 7.69 3i22H1 GLU 60 HA 0.00 0.18 0.71 -0.75 4.29 4.43 3i22H1 GLU 60 HB2 0.00 0.17 0.09 -0.04 2.09 2.32 3i22H1 GLU 60 HB3 0.00 0.00 0.16 -0.04 1.99 2.12 3i22H1 GLU 60 HG2 0.00 -0.01 0.00 -0.04 2.34 2.30 3i22H1 GLU 60 HG3 0.00 0.03 -0.05 -0.04 2.34 2.28 3i22H1 VAL 61 H 0.01 0.02 -0.43 -0.55 8.24 7.29 3i22H1 VAL 61 HA 0.00 0.12 0.37 -0.75 4.13 3.87 3i22H1 VAL 61 HB 0.00 0.21 -0.02 -0.04 2.12 2.27 3i22H1 VAL 61 HG13 0.00 -0.04 0.09 -0.04 0.97 0.99 3i22H1 VAL 61 HG23 0.00 -0.02 -0.02 -0.04 0.95 0.87 3i22H1 LEU 62 H 0.01 0.34 0.25 -0.55 8.37 8.42 3i22H1 LEU 62 HA -0.00 0.25 0.99 -0.75 4.35 4.83 3i22H1 LEU 62 HB2 0.01 -0.01 0.04 -0.04 1.64 1.64 3i22H1 LEU 62 HB3 0.00 0.07 0.00 -0.04 1.64 1.68 3i22H1 LEU 62 HG 0.01 0.06 0.20 -0.04 1.64 1.87 3i22H1 LEU 62 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 3i22H1 LEU 62 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 3i22H1 ALA 63 H 0.02 0.38 0.23 -0.55 8.40 8.48 3i22H1 ALA 63 HA 0.05 0.06 0.60 -0.75 4.34 4.29 3i22H1 ALA 63 HB3 0.03 0.00 0.19 -0.04 1.41 1.59 3i22H1 ALA 64 H 0.00 -0.13 -0.98 -0.55 8.40 6.75 3i22H1 ALA 64 HA 0.01 0.22 0.80 -0.75 4.34 4.62 3i22H1 ALA 64 HB3 0.00 0.05 -0.09 -0.04 1.41 1.33 3i22H1 ALA 65 H -0.02 0.44 -0.17 -0.55 8.40 8.10 3i22H1 ALA 65 HA -0.03 0.07 0.37 -0.75 4.34 3.99 3i22H1 ALA 65 HB3 -0.09 -0.02 0.08 -0.04 1.41 1.33 3i22H1 ASN 66 H -0.02 0.03 -0.59 -0.55 8.53 7.40 3i22H1 ASN 66 HA 0.02 -0.14 0.23 -0.75 4.76 4.11 3i22H1 ASN 66 HB2 0.01 0.04 -0.09 -0.04 2.88 2.81 3i22H1 ASN 66 HB3 0.01 0.07 0.01 -0.04 2.79 2.84 3i22H1 ASN 66 HD21 0.03 -0.03 0.00 -0.04 7.03 7.00 3i22H1 ASN 66 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 3i22H1 ALA 67 H -0.02 -0.11 -0.18 -0.55 8.40 7.53 3i22H1 ALA 67 HA 0.04 -0.17 0.11 -0.75 4.34 3.56 3i22H1 ALA 67 HB3 0.08 0.12 -0.15 -0.04 1.41 1.42 3i22H1 ARG 68 H 0.06 0.09 0.04 -0.55 8.46 8.10 3i22H1 ARG 68 HA 0.02 0.21 0.81 -0.75 4.34 4.63 3i22H1 ARG 68 HB2 0.04 0.00 0.09 -0.04 1.90 1.99 3i22H1 ARG 68 HB3 0.08 0.06 0.23 -0.04 1.80 2.12 3i22H1 ARG 68 HG2 0.03 -0.06 0.08 -0.04 1.67 1.68 3i22H1 ARG 68 HG3 0.04 0.03 0.07 -0.04 1.67 1.76 3i22H1 ARG 68 HD2 0.05 -0.26 0.10 -0.04 3.22 3.06 3i22H1 ARG 68 HD3 0.04 0.01 0.11 -0.04 3.22 3.33 3i22H1 ALA 69 H 0.03 0.48 -0.37 -0.55 8.40 7.99 3i22H1 ALA 69 HA 0.04 0.11 0.38 -0.75 4.34 4.11 3i22H1 ALA 69 HB3 0.02 0.04 0.02 -0.04 1.41 1.44 3i22H1 GLU 70 H 0.02 0.06 -0.39 -0.55 8.60 7.74 3i22H1 GLU 70 HA 0.01 0.14 0.53 -0.75 4.29 4.22 3i22H1 GLU 70 HB2 0.01 -0.02 0.03 -0.04 2.09 2.08 3i22H1 GLU 70 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 3i22H1 GLU 70 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 3i22H1 GLU 70 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 3i22H1 LYS 71 H 0.03 0.20 -0.26 -0.55 8.42 7.83 3i22H1 LYS 71 HA 0.02 0.14 0.91 -0.75 4.32 4.64 3i22H1 LYS 71 HB2 0.03 0.03 0.23 -0.04 1.87 2.12 3i22H1 LYS 71 HB3 0.02 0.03 0.12 -0.04 1.79 1.91 3i22H1 LYS 71 HG2 0.01 -0.01 0.00 -0.04 1.46 1.43 3i22H1 LYS 71 HG3 0.01 0.06 -0.16 -0.04 1.46 1.33 3i22H1 LYS 71 HD2 0.02 -0.17 -0.15 -0.04 1.69 1.34 3i22H1 LYS 71 HD3 0.03 0.04 0.03 -0.04 1.68 1.74 3i22H1 LYS 71 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 3i22H1 LYS 71 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 3i22H1 ILE 72 H 0.02 -0.28 -0.05 -0.55 8.25 7.39 3i22H1 ILE 72 HA 0.04 0.18 0.40 -0.75 4.18 4.04 3i22H1 ILE 72 HB 0.06 0.24 -0.20 -0.04 1.89 1.95 3i22H1 ILE 72 HG12 0.08 -0.06 -0.02 -0.04 1.49 1.45 3i22H1 ILE 72 HG13 0.05 0.04 0.19 -0.04 1.21 1.45 3i22H1 ILE 72 HG23 0.04 0.01 -0.25 -0.04 0.93 0.68 3i22H1 ILE 72 HD13 0.08 -0.20 0.16 -0.04 0.88 0.87 3i22H1 ASN 73 H 0.02 -0.12 0.09 -0.55 8.53 7.98 3i22H1 ASN 73 HA 0.01 0.16 0.53 -0.75 4.76 4.71 3i22H1 ASN 73 HB2 0.01 0.13 0.17 -0.04 2.88 3.15 3i22H1 ASN 73 HB3 0.01 -0.10 0.20 -0.04 2.79 2.87 3i22H1 ASN 73 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 3i22H1 ASN 73 HD22 0.01 -0.02 0.01 -0.04 7.74 7.69 3i22H1 ALA 74 H 0.01 0.11 0.03 -0.55 8.40 8.01 3i22H1 ALA 74 HA 0.01 0.16 0.63 -0.75 4.34 4.38 3i22H1 ALA 74 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 3i22H1 LEU 75 H 0.02 -0.01 -1.38 -0.55 8.37 6.45 3i22H1 LEU 75 HA 0.03 0.21 0.24 -0.75 4.35 4.08 3i22H1 LEU 75 HB2 0.02 0.11 -0.05 -0.04 1.64 1.67 3i22H1 LEU 75 HB3 0.03 -0.10 0.23 -0.04 1.64 1.76 3i22H1 LEU 75 HG 0.03 0.18 -0.04 -0.04 1.64 1.77 3i22H1 LEU 75 HD13 0.02 0.01 -0.24 -0.04 0.93 0.67 3i22H1 LEU 75 HD23 0.03 -0.05 -0.24 -0.04 0.89 0.58 3i22H1 GLU 76 H 0.02 0.08 0.02 -0.55 8.60 8.17 3i22H1 GLU 76 HA 0.01 -0.00 0.27 -0.75 4.29 3.81 3i22H1 GLU 76 HB2 0.01 0.22 -0.32 -0.04 2.09 1.96 3i22H1 GLU 76 HB3 0.00 -0.07 0.05 -0.04 1.99 1.94 3i22H1 GLU 76 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 3i22H1 GLU 76 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 3i22H1 THR 77 H 0.01 0.14 0.08 -0.55 8.28 7.96 3i22H1 THR 77 HA 0.01 -0.06 0.23 -0.75 4.39 3.82 3i22H1 THR 77 HB 0.01 0.06 0.01 -0.04 4.32 4.36 3i22H1 THR 77 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 3i22H1 VAL 78 H 0.01 0.08 0.04 -0.55 8.24 7.82 3i22H1 VAL 78 HA -0.01 0.04 0.96 -0.75 4.13 4.37 3i22H1 VAL 78 HB 0.01 -0.16 0.26 -0.04 2.12 2.19 3i22H1 VAL 78 HG13 -0.01 -0.04 0.01 -0.04 0.97 0.89 3i22H1 VAL 78 HG23 -0.01 -0.06 0.25 -0.04 0.95 1.09 3i22H1 THR 79 H -0.01 0.39 0.29 -0.55 8.28 8.41 3i22H1 THR 79 HA 0.00 0.18 0.84 -0.75 4.39 4.66 3i22H1 THR 79 HB -0.00 -0.05 0.08 -0.04 4.32 4.31 3i22H1 THR 79 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.98 3i22H1 ILE 80 H -0.01 -0.04 0.05 -0.55 8.25 7.70 3i22H1 ILE 80 HA -0.01 0.13 0.63 -0.75 4.18 4.18 3i22H1 ILE 80 HB -0.02 -0.07 0.02 -0.04 1.89 1.78 3i22H1 ILE 80 HG12 -0.02 -0.05 -0.09 -0.04 1.49 1.30 3i22H1 ILE 80 HG13 -0.01 0.21 -0.13 -0.04 1.21 1.23 3i22H1 ILE 80 HG23 -0.02 -0.01 -0.28 -0.04 0.93 0.58 3i22H1 ILE 80 HD13 -0.01 -0.02 0.04 -0.04 0.88 0.85 3i22H1 ALA 81 H -0.00 0.11 0.09 -0.55 8.40 8.04 3i22H1 ALA 81 HA 0.00 -0.02 0.32 -0.75 4.34 3.90 3i22H1 ALA 81 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 3i22H1 SER 82 H 0.01 0.04 0.25 -0.55 8.46 8.22 3i22H1 SER 82 HA 0.00 0.19 0.88 -0.75 4.49 4.81 3i22H1 SER 82 HB2 0.00 0.05 0.15 -0.04 3.95 4.11 3i22H1 SER 82 HB3 0.02 -0.01 0.28 -0.04 3.93 4.18 3i22H1 LYS 83 H 0.02 -0.10 0.18 -0.55 8.42 7.96 3i22H1 LYS 83 HA 0.03 -0.33 0.46 -0.75 4.32 3.72 3i22H1 LYS 83 HB2 0.03 -0.01 -0.13 -0.04 1.87 1.72 3i22H1 LYS 83 HB3 0.04 0.37 -0.44 -0.04 1.79 1.72 3i22H1 LYS 83 HG2 0.10 0.21 -0.33 -0.04 1.46 1.40 3i22H1 LYS 83 HG3 0.07 -0.50 -0.00 -0.04 1.46 0.98 3i22H1 LYS 83 HD2 0.03 0.00 -0.10 -0.04 1.69 1.59 3i22H1 LYS 83 HD3 0.06 0.10 -0.12 -0.04 1.68 1.69 3i22H1 LYS 83 HE2 0.07 -0.06 -0.11 -0.04 2.99 2.84 3i22H1 LYS 83 HE3 0.01 0.05 -0.11 -0.04 2.99 2.89 3i22H1 ALA 84 H 0.05 -0.42 0.28 -0.55 8.40 7.77 3i22H1 ALA 84 HA 0.04 0.85 1.06 -0.75 4.34 5.53 3i22H1 ALA 84 HB3 0.03 -0.01 0.12 -0.04 1.41 1.50 3i22H1 GLY 85 H 0.06 -0.05 0.13 -0.55 8.43 8.03 3i22H1 GLY 85 HA2 0.09 0.00 0.27 -0.51 4.01 3.87 3i22H1 GLY 85 HA3 0.21 0.20 0.40 -0.51 4.01 4.32 3i22H1 ASP 86 H 0.17 0.15 0.10 -0.55 8.40 8.27 3i22H1 ASP 86 HA 0.05 0.03 0.28 -0.75 4.63 4.24 3i22H1 ASP 86 HB2 -0.05 0.01 0.13 -0.04 2.71 2.76 3i22H1 ASP 86 HB3 -0.08 0.01 0.00 -0.04 2.70 2.59 3i22H1 GLU 87 H 0.03 -0.13 -0.76 -0.55 8.60 7.19 3i22H1 GLU 87 HA 0.01 -0.04 0.21 -0.75 4.29 3.72 3i22H1 GLU 87 HB2 -0.00 0.19 -0.12 -0.04 2.09 2.12 3i22H1 GLU 87 HB3 -0.00 0.00 0.18 -0.04 1.99 2.13 3i22H1 GLU 87 HG2 0.02 -0.11 -0.14 -0.04 2.34 2.06 3i22H1 GLU 87 HG3 0.01 0.02 -0.09 -0.04 2.34 2.24 3i22H1 GLY 88 H -0.01 0.25 -0.22 -0.55 8.43 7.91 3i22H1 GLY 88 HA2 -0.01 0.04 0.43 -0.51 4.01 3.96 3i22H1 GLY 88 HA3 -0.04 0.01 0.31 -0.51 4.01 3.78 3i22H1 LYS 89 H -0.06 0.11 0.03 -0.55 8.42 7.95 3i22H1 LYS 89 HA -0.01 0.02 0.50 -0.75 4.32 4.09 3i22H1 LYS 89 HB2 -0.06 -0.16 0.16 -0.04 1.87 1.77 3i22H1 LYS 89 HB3 -0.01 0.00 -0.16 -0.04 1.79 1.58 3i22H1 LYS 89 HG2 -0.04 0.02 0.06 -0.04 1.46 1.45 3i22H1 LYS 89 HG3 -0.03 -0.01 -0.03 -0.04 1.46 1.35 3i22H1 LYS 89 HD2 -0.01 -0.10 -0.11 -0.04 1.69 1.44 3i22H1 LYS 89 HD3 -0.01 0.00 -0.13 -0.04 1.68 1.50 3i22H1 LYS 89 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3i22H1 LYS 89 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 3i22H1 LEU 90 H -0.07 0.00 0.03 -0.55 8.37 7.79 3i22H1 LEU 90 HA 0.05 0.23 0.60 -0.75 4.35 4.48 3i22H1 LEU 90 HB2 0.03 0.01 -0.06 -0.04 1.64 1.57 3i22H1 LEU 90 HB3 0.04 -0.27 0.24 -0.04 1.64 1.61 3i22H1 LEU 90 HG 0.06 0.37 0.14 -0.04 1.64 2.17 3i22H1 LEU 90 HD13 0.03 0.02 0.12 -0.04 0.93 1.06 3i22H1 LEU 90 HD23 0.10 -0.04 0.06 -0.04 0.89 0.97 3i22H1 PHE 91 H 0.12 0.01 0.19 -0.55 8.34 8.11 3i22H1 PHE 91 HA 0.01 0.14 0.60 -0.75 4.62 4.60 3i22H1 PHE 91 HB2 0.00 -0.04 -0.17 -0.04 3.15 2.91 3i22H1 PHE 91 HB3 0.00 0.00 -0.05 -0.04 3.06 2.97 3i22H1 PHE 91 HD2 0.00 -0.01 -0.05 -0.04 7.28 7.18 3i22H1 PHE 91 HE2 0.00 -0.11 0.01 -0.04 7.38 7.24 3i22H1 PHE 91 HZ 0.00 -0.04 0.02 -0.04 7.32 7.26 3i22H1 GLY 92 H 0.09 0.08 0.19 -0.55 8.43 8.25 3i22H1 GLY 92 HA2 0.05 0.08 0.25 -0.51 4.01 3.88 3i22H1 GLY 92 HA3 0.08 0.14 0.72 -0.51 4.01 4.45 3i22H1 SER 93 H 0.04 0.17 0.15 -0.55 8.46 8.27 3i22H1 SER 93 HA 0.02 0.11 0.63 -0.75 4.49 4.50 3i22H1 SER 93 HB2 0.01 -0.08 0.02 -0.04 3.95 3.86 3i22H1 SER 93 HB3 0.02 0.09 0.04 -0.04 3.93 4.04 3i22H1 ILE 94 H 0.01 0.19 0.15 -0.55 8.25 8.04 3i22H1 ILE 94 HA 0.01 0.18 0.73 -0.75 4.18 4.35 3i22H1 ILE 94 HB -0.00 0.13 0.06 -0.04 1.89 2.04 3i22H1 ILE 94 HG12 0.01 -0.05 0.03 -0.04 1.49 1.44 3i22H1 ILE 94 HG13 0.00 0.07 0.09 -0.04 1.21 1.33 3i22H1 ILE 94 HG23 -0.00 -0.03 0.12 -0.04 0.93 0.98 3i22H1 ILE 94 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.74 3i22H1 GLY 95 H 0.00 0.01 -0.23 -0.55 8.43 7.66 3i22H1 GLY 95 HA2 0.00 0.03 0.23 -0.51 4.01 3.76 3i22H1 GLY 95 HA3 0.00 0.16 0.58 -0.51 4.01 4.24 3i22H1 THR 96 H -0.00 0.33 0.03 -0.55 8.28 8.08 3i22H1 THR 96 HA -0.00 0.15 0.80 -0.75 4.39 4.58 3i22H1 THR 96 HB -0.00 -0.07 0.15 -0.04 4.32 4.35 3i22H1 THR 96 HG23 0.00 -0.00 -0.12 -0.04 1.22 1.06 3i22H1 ARG 97 H -0.01 0.13 -0.50 -0.55 8.46 7.52 3i22H1 ARG 97 HA -0.03 -0.03 0.41 -0.75 4.34 3.94 3i22H1 ARG 97 HB2 -0.01 -0.05 -0.42 -0.04 1.90 1.37 3i22H1 ARG 97 HB3 -0.02 0.00 -0.03 -0.04 1.80 1.71 3i22H1 ARG 97 HG2 -0.02 -0.08 0.05 -0.04 1.67 1.58 3i22H1 ARG 97 HG3 -0.02 0.14 0.37 -0.04 1.67 2.11 3i22H1 ARG 97 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.17 3i22H1 ARG 97 HD3 -0.01 0.10 0.01 -0.04 3.22 3.29 3i22H1 ASP 98 H -0.03 0.01 -0.03 -0.55 8.40 7.80 3i22H1 ASP 98 HA -0.03 0.02 0.13 -0.75 4.63 4.00 3i22H1 ASP 98 HB2 -0.01 0.73 0.99 -0.04 2.71 4.37 3i22H1 ASP 98 HB3 -0.02 -0.06 0.28 -0.04 2.70 2.85 3i22H1 ILE 99 H -0.05 0.02 -0.08 -0.55 8.25 7.59 3i22H1 ILE 99 HA -0.10 0.24 0.69 -0.75 4.18 4.25 3i22H1 ILE 99 HB -0.06 -0.14 0.07 -0.04 1.89 1.72 3i22H1 ILE 99 HG12 -0.06 0.03 -0.58 -0.04 1.49 0.84 3i22H1 ILE 99 HG13 -0.05 -0.01 -0.13 -0.04 1.21 0.98 3i22H1 ILE 99 HG23 -0.09 0.03 -0.09 -0.04 0.93 0.74 3i22H1 ILE 99 HD13 -0.17 0.01 0.06 -0.04 0.88 0.74 3i22H1 ALA 100 H -0.06 0.14 0.09 -0.55 8.40 8.02 3i22H1 ALA 100 HA -0.03 0.21 0.91 -0.75 4.34 4.67 3i22H1 ALA 100 HB3 -0.04 0.04 0.04 -0.04 1.41 1.40 3i22H1 ASP 101 H -0.02 0.18 0.19 -0.55 8.40 8.20 3i22H1 ASP 101 HA -0.04 0.13 0.92 -0.75 4.63 4.89 3i22H1 ASP 101 HB2 -0.03 -0.03 -0.10 -0.04 2.71 2.51 3i22H1 ASP 101 HB3 -0.02 -0.18 0.18 -0.04 2.70 2.64 3i22H1 ALA 102 H -0.03 0.14 0.08 -0.55 8.40 8.03 3i22H1 ALA 102 HA -0.02 0.24 0.46 -0.75 4.34 4.26 3i22H1 ALA 102 HB3 -0.02 0.00 0.12 -0.04 1.41 1.47 3i22H1 VAL 103 H -0.01 0.15 0.03 -0.55 8.24 7.85 3i22H1 VAL 103 HA -0.01 0.21 0.61 -0.75 4.13 4.20 3i22H1 VAL 103 HB -0.01 0.09 0.18 -0.04 2.12 2.34 3i22H1 VAL 103 HG13 -0.00 0.01 0.02 -0.04 0.97 0.95 3i22H1 VAL 103 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.79 3i22H1 THR 104 H -0.02 -0.02 -1.22 -0.55 8.28 6.47 3i22H1 THR 104 HA -0.02 -0.06 0.13 -0.75 4.39 3.69 3i22H1 THR 104 HB -0.01 0.01 -0.28 -0.04 4.32 4.00 3i22H1 THR 104 HG23 -0.01 0.07 0.00 -0.04 1.22 1.24 3i22H1 ALA 105 H -0.01 -0.12 -0.95 -0.55 8.40 6.77 3i22H1 ALA 105 HA -0.01 0.08 0.36 -0.75 4.34 4.01 3i22H1 ALA 105 HB3 -0.01 0.08 0.02 -0.04 1.41 1.46 3i22H1 ALA 106 H -0.01 0.32 0.09 -0.55 8.40 8.25 3i22H1 ALA 106 HA -0.01 0.23 0.67 -0.75 4.34 4.47 3i22H1 ALA 106 HB3 -0.01 -0.05 0.11 -0.04 1.41 1.42 3i22H1 GLY 107 H -0.00 0.11 0.15 -0.55 8.43 8.14 3i22H1 GLY 107 HA2 -0.00 0.07 0.36 -0.51 4.01 3.93 3i22H1 GLY 107 HA3 -0.00 0.00 0.34 -0.51 4.01 3.84 3i22H1 VAL 108 H -0.01 -0.08 -0.31 -0.55 8.24 7.29 3i22H1 VAL 108 HA -0.00 0.14 0.66 -0.75 4.13 4.18 3i22H1 VAL 108 HB -0.02 0.02 0.05 -0.04 2.12 2.13 3i22H1 VAL 108 HG13 -0.00 -0.00 -0.02 -0.04 0.97 0.90 3i22H1 VAL 108 HG23 -0.03 -0.02 -0.10 -0.04 0.95 0.76 3i22H1 GLU 109 H -0.01 0.07 0.08 -0.55 8.60 8.19 3i22H1 GLU 109 HA -0.02 0.27 0.95 -0.75 4.29 4.75 3i22H1 GLU 109 HB2 -0.00 0.01 0.03 -0.04 2.09 2.08 3i22H1 GLU 109 HB3 -0.01 -0.21 0.19 -0.04 1.99 1.93 3i22H1 GLU 109 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.29 3i22H1 GLU 109 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.34 3i22H1 VAL 110 H -0.01 0.20 0.14 -0.55 8.24 8.02 3i22H1 VAL 110 HA -0.03 0.14 0.72 -0.75 4.13 4.22 3i22H1 VAL 110 HB -0.01 0.09 0.01 -0.04 2.12 2.16 3i22H1 VAL 110 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 3i22H1 VAL 110 HG23 -0.01 -0.01 0.15 -0.04 0.95 1.04 3i22H1 ALA 111 H -0.02 0.17 0.10 -0.55 8.40 8.10 3i22H1 ALA 111 HA -0.00 0.20 0.79 -0.75 4.34 4.57 3i22H1 ALA 111 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3i22H1 LYS 112 H 0.01 0.08 0.15 -0.55 8.42 8.11 3i22H1 LYS 112 HA -0.00 0.33 0.95 -0.75 4.32 4.85 3i22H1 LYS 112 HB2 0.02 0.02 0.05 -0.04 1.87 1.91 3i22H1 LYS 112 HB3 0.01 -0.14 0.18 -0.04 1.79 1.80 3i22H1 LYS 112 HG2 0.00 0.11 -0.13 -0.04 1.46 1.40 3i22H1 LYS 112 HG3 0.01 -0.05 -0.12 -0.04 1.46 1.26 3i22H1 LYS 112 HD2 0.01 0.02 -0.02 -0.04 1.69 1.65 3i22H1 LYS 112 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3i22H1 LYS 112 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 3i22H1 LYS 112 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 3i22H1 SER 113 H 0.01 0.19 0.10 -0.55 8.46 8.21 3i22H1 SER 113 HA 0.01 0.06 0.50 -0.75 4.49 4.30 3i22H1 SER 113 HB2 0.01 -0.01 0.20 -0.04 3.95 4.11 3i22H1 SER 113 HB3 0.02 0.11 0.21 -0.04 3.93 4.22 3i22H1 GLU 114 H 0.05 0.33 -0.07 -0.55 8.60 8.36 3i22H1 GLU 114 HA 0.07 0.08 0.47 -0.75 4.29 4.17 3i22H1 GLU 114 HB2 0.30 -0.07 0.09 -0.04 2.09 2.36 3i22H1 GLU 114 HB3 0.25 0.25 0.15 -0.04 1.99 2.60 3i22H1 GLU 114 HG2 0.08 0.00 0.02 -0.04 2.34 2.40 3i22H1 GLU 114 HG3 0.09 -0.09 -0.01 -0.04 2.34 2.28 3i22H1 VAL 115 H 0.09 -0.04 -0.13 -0.55 8.24 7.60 3i22H1 VAL 115 HA 0.22 0.02 0.55 -0.75 4.13 4.17 3i22H1 VAL 115 HB 0.07 0.07 0.10 -0.04 2.12 2.31 3i22H1 VAL 115 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.90 3i22H1 VAL 115 HG23 0.01 -0.03 -0.12 -0.04 0.95 0.77 3i22H1 ARG 116 H 0.08 0.32 0.28 -0.55 8.46 8.60 3i22H1 ARG 116 HA 0.04 0.26 0.95 -0.75 4.34 4.84 3i22H1 ARG 116 HB2 0.04 -0.05 0.08 -0.04 1.90 1.93 3i22H1 ARG 116 HB3 0.04 0.10 -0.15 -0.04 1.80 1.75 3i22H1 ARG 116 HG2 0.07 0.09 -0.02 -0.04 1.67 1.77 3i22H1 ARG 116 HG3 0.07 -0.08 -0.21 -0.04 1.67 1.40 3i22H1 ARG 116 HD2 0.04 0.04 -0.07 -0.04 3.22 3.19 3i22H1 ARG 116 HD3 0.06 -0.04 -0.06 -0.04 3.22 3.15 3i22H1 LEU 117 H 0.04 0.34 0.13 -0.55 8.37 8.34 3i22H1 LEU 117 HA 0.06 0.08 0.53 -0.75 4.35 4.27 3i22H1 LEU 117 HB2 0.03 0.05 0.01 -0.04 1.64 1.69 3i22H1 LEU 117 HB3 0.05 -0.16 0.03 -0.04 1.64 1.52 3i22H1 LEU 117 HG 0.04 0.41 0.04 -0.04 1.64 2.09 3i22H1 LEU 117 HD13 -0.00 -0.08 0.01 -0.04 0.93 0.81 3i22H1 LEU 117 HD23 0.12 -0.02 0.11 -0.04 0.89 1.06 3i22H1 PRO 118 HA 0.03 0.08 0.34 -0.51 4.44 4.38 3i22H1 PRO 118 HB2 0.02 0.00 -0.02 -0.04 2.28 2.25 3i22H1 PRO 118 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 3i22H1 PRO 118 HG2 0.03 0.05 0.07 -0.04 2.03 2.13 3i22H1 PRO 118 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 3i22H1 PRO 118 HD2 0.05 0.07 0.18 -0.04 3.68 3.94 3i22H1 PRO 118 HD3 0.06 0.12 0.17 -0.04 3.65 3.96 3i22H1 ASN 119 H 0.03 -0.07 -0.60 -0.55 8.53 7.34 3i22H1 ASN 119 HA 0.02 0.28 0.88 -0.75 4.76 5.18 3i22H1 ASN 119 HB2 0.02 -0.07 -0.12 -0.04 2.88 2.67 3i22H1 ASN 119 HB3 0.02 -0.04 -0.06 -0.04 2.79 2.67 3i22H1 ASN 119 HD21 0.01 0.03 -0.02 -0.04 7.03 7.00 3i22H1 ASN 119 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 3i22H1 GLY 120 H 0.02 0.17 -0.00 -0.55 8.43 8.07 3i22H1 GLY 120 HA2 0.02 0.17 0.69 -0.51 4.01 4.38 3i22H1 GLY 120 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 3i22H1 VAL 121 H 0.02 0.31 -0.31 -0.55 8.24 7.71 3i22H1 VAL 121 HA 0.02 0.00 0.31 -0.75 4.13 3.70 3i22H1 VAL 121 HB 0.02 0.27 0.22 -0.04 2.12 2.59 3i22H1 VAL 121 HG13 0.02 0.03 -0.28 -0.04 0.97 0.69 3i22H1 VAL 121 HG23 0.01 -0.05 -0.15 -0.04 0.95 0.72 3i22H1 LEU 122 H 0.05 0.10 0.05 -0.55 8.37 8.02 3i22H1 LEU 122 HA 0.05 0.12 0.61 -0.75 4.35 4.37 3i22H1 LEU 122 HB2 0.18 0.04 0.09 -0.04 1.64 1.91 3i22H1 LEU 122 HB3 0.12 -0.03 0.01 -0.04 1.64 1.70 3i22H1 LEU 122 HG 0.06 -0.12 -0.13 -0.04 1.64 1.40 3i22H1 LEU 122 HD13 0.07 0.02 0.00 -0.04 0.93 0.98 3i22H1 LEU 122 HD23 0.03 0.03 -0.05 -0.04 0.89 0.85 3i22H1 ARG 123 H 0.05 0.05 0.13 -0.55 8.46 8.14 3i22H1 ARG 123 HA 0.07 0.30 0.78 -0.75 4.34 4.74 3i22H1 ARG 123 HB2 0.00 -0.07 -0.04 -0.04 1.90 1.75 3i22H1 ARG 123 HB3 0.02 0.05 -0.03 -0.04 1.80 1.80 3i22H1 ARG 123 HG2 0.03 0.14 -0.29 -0.04 1.67 1.50 3i22H1 ARG 123 HG3 0.02 0.07 -0.35 -0.04 1.67 1.37 3i22H1 ARG 123 HD2 0.01 -0.24 -0.08 -0.04 3.22 2.86 3i22H1 ARG 123 HD3 0.01 0.11 -0.15 -0.04 3.22 3.15 3i22H1 THR 124 H 0.06 -0.01 -0.01 -0.55 8.28 7.77 3i22H1 THR 124 HA 0.01 0.03 0.37 -0.75 4.39 4.05 3i22H1 THR 124 HB -0.04 0.00 0.12 -0.04 4.32 4.37 3i22H1 THR 124 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.06 3i22H1 THR 125 H 0.02 0.18 0.28 -0.55 8.28 8.20 3i22H1 THR 125 HA 0.05 -0.02 0.21 -0.75 4.39 3.88 3i22H1 THR 125 HB 0.02 -0.09 -0.02 -0.04 4.32 4.20 3i22H1 THR 125 HG23 0.03 0.01 0.18 -0.04 1.22 1.40 3i22H1 GLY 126 H 0.05 0.12 -0.04 -0.55 8.43 8.01 3i22H1 GLY 126 HA2 0.01 0.02 0.32 -0.51 4.01 3.84 3i22H1 GLY 126 HA3 -0.01 0.05 0.47 -0.51 4.01 4.02 3i22H1 GLU 127 H -0.05 0.27 0.14 -0.55 8.60 8.41 3i22H1 GLU 127 HA 0.04 0.11 0.82 -0.75 4.29 4.50 3i22H1 GLU 127 HB2 -0.01 0.00 -0.10 -0.04 2.09 1.94 3i22H1 GLU 127 HB3 -0.03 0.01 -0.06 -0.04 1.99 1.88 3i22H1 GLU 127 HG2 0.02 -0.06 0.12 -0.04 2.34 2.38 3i22H1 GLU 127 HG3 0.02 0.05 0.14 -0.04 2.34 2.50 3i22H1 HIS 128 H 0.09 0.13 -0.00 -0.55 8.41 8.08 3i22H1 HIS 128 HA 0.01 0.11 0.75 -0.75 4.63 4.76 3i22H1 HIS 128 HB2 0.01 0.05 -0.24 -0.04 3.26 3.04 3i22H1 HIS 128 HB3 0.02 -0.06 -0.05 -0.04 3.20 3.07 3i22H1 HIS 128 HD2 0.01 -0.06 -0.34 -0.04 6.97 6.54 3i22H1 HIS 128 HE1 0.01 -0.10 -0.03 -0.04 7.75 7.58 3i22H1 GLU 129 H 0.03 0.16 0.01 -0.55 8.60 8.25 3i22H1 GLU 129 HA 0.07 0.22 0.91 -0.75 4.29 4.74 3i22H1 GLU 129 HB2 0.02 -0.04 0.15 -0.04 2.09 2.18 3i22H1 GLU 129 HB3 0.03 0.04 0.25 -0.04 1.99 2.27 3i22H1 GLU 129 HG2 0.01 0.00 0.03 -0.04 2.34 2.35 3i22H1 GLU 129 HG3 0.03 0.23 0.02 -0.04 2.34 2.58 3i22H1 VAL 130 H 0.14 0.08 -0.48 -0.55 8.24 7.43 3i22H1 VAL 130 HA 0.10 0.03 0.33 -0.75 4.13 3.85 3i22H1 VAL 130 HB 0.10 0.11 0.14 -0.04 2.12 2.43 3i22H1 VAL 130 HG13 0.22 -0.02 0.04 -0.04 0.97 1.17 3i22H1 VAL 130 HG23 0.07 -0.00 -0.15 -0.04 0.95 0.82 3i22H1 SER 131 H 0.11 0.09 0.19 -0.55 8.46 8.31 3i22H1 SER 131 HA 0.17 0.40 1.06 -0.75 4.49 5.37 3i22H1 SER 131 HB2 0.24 -0.02 0.11 -0.04 3.95 4.23 3i22H1 SER 131 HB3 0.17 0.11 0.06 -0.04 3.93 4.24 3i22H1 PHE 132 H 0.18 0.17 0.17 -0.55 8.34 8.31 3i22H1 PHE 132 HA -0.01 0.16 0.81 -0.75 4.62 4.83 3i22H1 PHE 132 HB2 0.01 -0.01 -0.12 -0.04 3.15 2.98 3i22H1 PHE 132 HB3 0.03 -0.02 -0.20 -0.04 3.06 2.82 3i22H1 PHE 132 HD2 0.00 0.04 -0.27 -0.04 7.28 7.02 3i22H1 PHE 132 HE2 -0.01 0.03 -0.17 -0.04 7.38 7.19 3i22H1 PHE 132 HZ -0.01 -0.02 -0.17 -0.04 7.32 7.08 3i22H1 GLN 133 H -0.18 0.33 0.01 -0.55 8.47 8.08 3i22H1 GLN 133 HA -0.78 0.28 1.09 -0.75 4.36 4.19 3i22H1 GLN 133 HB2 -0.21 0.03 0.02 -0.04 2.15 1.95 3i22H1 GLN 133 HB3 -0.24 -0.00 -0.05 -0.04 2.02 1.68 3i22H1 GLN 133 HG2 -0.26 -0.02 -0.03 -0.04 2.40 2.04 3i22H1 GLN 133 HG3 -0.48 0.12 0.13 -0.04 2.39 2.13 3i22H1 GLN 133 HE21 -1.43 -0.10 -0.05 -0.04 6.97 5.34 3i22H1 GLN 133 HE22 -1.46 0.15 0.03 -0.04 7.69 6.37 3i22H1 VAL 134 H -0.53 0.04 0.25 -0.55 8.24 7.45 3i22H1 VAL 134 HA -0.09 0.17 0.58 -0.75 4.13 4.03 3i22H1 VAL 134 HB 0.16 0.03 -0.18 -0.04 2.12 2.09 3i22H1 VAL 134 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 3i22H1 VAL 134 HG23 0.11 -0.00 0.11 -0.04 0.95 1.13 3i22H1 HIS 135 H -0.23 0.17 0.34 -0.55 8.41 8.14 3i22H1 HIS 135 HA -0.10 0.20 0.49 -0.75 4.63 4.47 3i22H1 HIS 135 HB2 -0.07 0.18 -0.15 -0.04 3.26 3.19 3i22H1 HIS 135 HB3 -0.10 -0.31 0.08 -0.04 3.20 2.83 3i22H1 HIS 135 HD2 -0.03 0.11 0.09 -0.04 6.97 7.10 3i22H1 HIS 135 HE1 -0.01 0.08 0.00 -0.04 7.75 7.78 3i22H1 SER 136 H -0.82 0.19 0.14 -0.55 8.46 7.43 3i22H1 SER 136 HA -0.14 0.20 0.60 -0.75 4.49 4.40 3i22H1 SER 136 HB2 -0.16 -0.01 0.12 -0.04 3.95 3.85 3i22H1 SER 136 HB3 -0.06 0.06 0.21 -0.04 3.93 4.10 3i22H1 GLU 137 H 0.10 -0.18 -0.58 -0.55 8.60 7.40 3i22H1 GLU 137 HA 0.23 0.25 0.73 -0.75 4.29 4.74 3i22H1 GLU 137 HB2 0.11 -0.20 -0.02 -0.04 2.09 1.95 3i22H1 GLU 137 HB3 0.11 0.06 -0.05 -0.04 1.99 2.08 3i22H1 GLU 137 HG2 0.12 0.15 -0.07 -0.04 2.34 2.49 3i22H1 GLU 137 HG3 0.21 -0.13 -0.76 -0.04 2.34 1.62 3i22H1 VAL 138 H 0.03 -0.12 0.05 -0.55 8.24 7.64 3i22H1 VAL 138 HA 0.10 -0.02 0.55 -0.75 4.13 4.00 3i22H1 VAL 138 HB -0.10 -0.12 0.11 -0.04 2.12 1.97 3i22H1 VAL 138 HG13 0.03 0.05 -0.06 -0.04 0.97 0.95 3i22H1 VAL 138 HG23 -0.02 -0.06 -0.00 -0.04 0.95 0.82 3i22H1 PHE 139 H 0.23 0.08 0.17 -0.55 8.34 8.26 3i22H1 PHE 139 HA -0.11 0.52 0.95 -0.75 4.62 5.23 3i22H1 PHE 139 HB2 0.01 0.00 0.06 -0.04 3.15 3.18 3i22H1 PHE 139 HB3 0.02 -0.18 0.27 -0.04 3.06 3.12 3i22H1 PHE 139 HD2 -0.01 0.04 -0.13 -0.04 7.28 7.14 3i22H1 PHE 139 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.20 3i22H1 PHE 139 HZ -0.02 -0.01 -0.09 -0.04 7.32 7.16 3i22H1 ALA 140 H 0.30 0.25 0.28 -0.55 8.40 8.68 3i22H1 ALA 140 HA 0.19 0.12 0.61 -0.75 4.34 4.51 3i22H1 ALA 140 HB3 0.31 -0.00 -0.09 -0.04 1.41 1.58 3i22H1 LYS 141 H 0.10 0.21 0.09 -0.55 8.42 8.26 3i22H1 LYS 141 HA 0.08 0.23 0.68 -0.75 4.32 4.55 3i22H1 LYS 141 HB2 0.05 0.01 0.13 -0.04 1.87 2.02 3i22H1 LYS 141 HB3 0.04 0.03 0.06 -0.04 1.79 1.87 3i22H1 LYS 141 HG2 0.04 0.07 0.06 -0.04 1.46 1.60 3i22H1 LYS 141 HG3 0.07 -0.04 -0.55 -0.04 1.46 0.90 3i22H1 LYS 141 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.57 3i22H1 LYS 141 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.57 3i22H1 LYS 141 HE2 0.02 0.04 0.01 -0.04 2.99 3.01 3i22H1 LYS 141 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 3i22H1 VAL 142 H 0.06 0.20 0.14 -0.55 8.24 8.09 3i22H1 VAL 142 HA 0.04 0.07 0.83 -0.75 4.13 4.32 3i22H1 VAL 142 HB 0.03 -0.13 0.16 -0.04 2.12 2.14 3i22H1 VAL 142 HG13 0.03 -0.05 -0.24 -0.04 0.97 0.66 3i22H1 VAL 142 HG23 0.05 0.05 -0.05 -0.04 0.95 0.95 3i22H1 ILE 143 H 0.04 0.13 0.10 -0.55 8.25 7.96 3i22H1 ILE 143 HA 0.07 -0.00 0.56 -0.75 4.18 4.05 3i22H1 ILE 143 HB 0.03 -0.10 0.34 -0.04 1.89 2.12 3i22H1 ILE 143 HG12 0.02 -0.09 -0.08 -0.04 1.49 1.31 3i22H1 ILE 143 HG13 0.03 -0.03 0.03 -0.04 1.21 1.20 3i22H1 ILE 143 HG23 0.03 0.01 -0.11 -0.04 0.93 0.81 3i22H1 ILE 143 HD13 0.02 0.03 0.04 -0.04 0.88 0.92 3i22H1 VAL 144 H 0.05 0.29 0.32 -0.55 8.24 8.34 3i22H1 VAL 144 HA 0.03 0.03 0.46 -0.75 4.13 3.90 3i22H1 VAL 144 HB 0.06 -0.04 0.15 -0.04 2.12 2.26 3i22H1 VAL 144 HG13 0.01 0.10 0.17 -0.04 0.97 1.21 3i22H1 VAL 144 HG23 0.20 0.04 -0.44 -0.04 0.95 0.70 3i22H1 ASN 145 H 0.03 0.34 0.27 -0.55 8.53 8.63 3i22H1 ASN 145 HA 0.02 0.11 0.59 -0.75 4.76 4.73 3i22H1 ASN 145 HB2 0.02 0.08 -0.08 -0.04 2.88 2.86 3i22H1 ASN 145 HB3 0.01 0.06 -0.01 -0.04 2.79 2.81 3i22H1 ASN 145 HD21 0.01 0.01 0.01 -0.04 7.03 7.01 3i22H1 ASN 145 HD22 0.01 0.00 -0.06 -0.04 7.74 7.65 3i22H1 VAL 146 H 0.02 0.25 0.20 -0.55 8.24 8.16 3i22H1 VAL 146 HA 0.02 0.09 1.02 -0.75 4.13 4.50 3i22H1 VAL 146 HB 0.02 -0.12 0.02 -0.04 2.12 2.00 3i22H1 VAL 146 HG13 0.03 0.02 -0.22 -0.04 0.97 0.77 3i22H1 VAL 146 HG23 0.02 0.03 -0.12 -0.04 0.95 0.84 3i22H1 VAL 147 H 0.02 -0.18 0.19 -0.55 8.24 7.72 3i22H1 VAL 147 HA 0.01 0.27 0.86 -0.75 4.13 4.52 3i22H1 VAL 147 HB 0.01 0.09 -0.03 -0.04 2.12 2.15 3i22H1 VAL 147 HG13 0.01 0.02 -0.20 -0.04 0.97 0.76 3i22H1 VAL 147 HG23 0.02 -0.06 -0.03 -0.04 0.95 0.84 3i22H1 ALA 148 H 0.03 -0.16 0.19 -0.55 8.40 7.91 3i22H1 ALA 148 HA 0.04 -0.43 0.63 -0.75 4.34 3.82 3i22H1 ALA 148 HB3 0.03 0.15 0.17 -0.04 1.41 1.72 3i22H1 GLU 149 H 0.06 -0.02 0.04 -0.55 8.60 8.13 3i22H1 GLU 149 HA 0.02 0.25 0.36 -0.75 4.29 4.17 3i22H1 GLU 149 HB2 0.03 -0.05 0.00 -0.04 2.09 2.04 3i22H1 GLU 149 HB3 0.05 0.06 -0.00 -0.04 1.99 2.05 3i22H1 GLU 149 HG2 -0.00 0.03 0.02 -0.04 2.34 2.34 3i22H1 GLU 149 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32