============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 26 1.000 39.911 148.395 186.996 -99.200 -91.000 HIS 41 0.900 31.868 156.583 203.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i22Y1 MET 1 HA 0.01 -0.02 0.14 -0.75 4.52 3.89 3i22Y1 MET 1 HB2 0.01 0.01 0.08 -0.04 2.15 2.20 3i22Y1 MET 1 HB3 0.01 -0.04 0.05 -0.04 2.03 2.01 3i22Y1 MET 1 HG2 0.01 -0.06 -0.10 -0.04 2.63 2.44 3i22Y1 MET 1 HG3 0.01 0.02 -0.04 -0.04 2.56 2.50 3i22Y1 MET 1 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.98 3i22Y1 LYS 2 H 0.00 0.10 -0.07 -0.55 8.42 7.90 3i22Y1 LYS 2 HA 0.00 0.17 0.48 -0.75 4.32 4.23 3i22Y1 LYS 2 HB2 0.00 -0.21 0.17 -0.04 1.87 1.79 3i22Y1 LYS 2 HB3 0.00 0.03 0.18 -0.04 1.79 1.96 3i22Y1 LYS 2 HG2 0.00 0.14 0.06 -0.04 1.46 1.62 3i22Y1 LYS 2 HG3 0.00 -0.06 -0.71 -0.04 1.46 0.66 3i22Y1 LYS 2 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 3i22Y1 LYS 2 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 3i22Y1 LYS 2 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 3i22Y1 LYS 2 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 3i22Y1 ALA 3 H 0.00 0.15 0.15 -0.55 8.40 8.15 3i22Y1 ALA 3 HA 0.00 0.26 0.76 -0.75 4.34 4.61 3i22Y1 ALA 3 HB3 0.00 0.03 0.05 -0.04 1.41 1.44 3i22Y1 LYS 4 H 0.00 -0.00 0.00 -0.55 8.42 7.87 3i22Y1 LYS 4 HA 0.00 0.12 0.37 -0.75 4.32 4.06 3i22Y1 LYS 4 HB2 0.00 0.00 -0.01 -0.04 1.87 1.82 3i22Y1 LYS 4 HB3 0.00 0.06 0.03 -0.04 1.79 1.84 3i22Y1 LYS 4 HG2 0.00 0.05 0.01 -0.04 1.46 1.48 3i22Y1 LYS 4 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 3i22Y1 LYS 4 HD2 0.00 0.05 0.02 -0.04 1.69 1.71 3i22Y1 LYS 4 HD3 0.00 -0.27 0.12 -0.04 1.68 1.49 3i22Y1 LYS 4 HE2 0.00 0.04 -0.03 -0.04 2.99 2.97 3i22Y1 LYS 4 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 3i22Y1 GLU 5 H 0.00 -0.00 -0.79 -0.55 8.60 7.27 3i22Y1 GLU 5 HA 0.00 0.15 0.66 -0.75 4.29 4.34 3i22Y1 GLU 5 HB2 0.00 0.06 0.02 -0.04 2.09 2.13 3i22Y1 GLU 5 HB3 0.00 -0.02 0.03 -0.04 1.99 1.97 3i22Y1 GLU 5 HG2 0.00 -0.13 -0.16 -0.04 2.34 2.02 3i22Y1 GLU 5 HG3 0.00 0.07 -0.06 -0.04 2.34 2.31 3i22Y1 LEU 6 H 0.00 0.40 -0.48 -0.55 8.37 7.74 3i22Y1 LEU 6 HA 0.00 0.04 0.59 -0.75 4.35 4.23 3i22Y1 LEU 6 HB2 0.00 0.20 0.04 -0.04 1.64 1.84 3i22Y1 LEU 6 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.54 3i22Y1 LEU 6 HG 0.00 0.02 -0.53 -0.04 1.64 1.09 3i22Y1 LEU 6 HD13 0.00 -0.03 0.03 -0.04 0.93 0.88 3i22Y1 LEU 6 HD23 0.00 -0.01 0.11 -0.04 0.89 0.96 3i22Y1 ARG 7 H 0.00 0.15 0.02 -0.55 8.46 8.08 3i22Y1 ARG 7 HA 0.00 -0.04 0.29 -0.75 4.34 3.84 3i22Y1 ARG 7 HB2 0.00 -0.01 -0.19 -0.04 1.90 1.65 3i22Y1 ARG 7 HB3 0.00 0.20 0.09 -0.04 1.80 2.05 3i22Y1 ARG 7 HG2 0.00 -0.04 0.14 -0.04 1.67 1.73 3i22Y1 ARG 7 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 3i22Y1 ARG 7 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 3i22Y1 ARG 7 HD3 0.00 0.02 0.04 -0.04 3.22 3.24 3i22Y1 GLU 8 H 0.00 0.08 -0.31 -0.55 8.60 7.83 3i22Y1 GLU 8 HA 0.00 0.22 0.78 -0.75 4.29 4.54 3i22Y1 GLU 8 HB2 0.00 -0.00 0.12 -0.04 2.09 2.16 3i22Y1 GLU 8 HB3 0.00 0.12 -0.02 -0.04 1.99 2.04 3i22Y1 GLU 8 HG2 0.00 -0.05 -0.01 -0.04 2.34 2.23 3i22Y1 GLU 8 HG3 0.00 0.03 -0.00 -0.04 2.34 2.33 3i22Y1 LYS 9 H 0.00 0.19 -0.20 -0.55 8.42 7.85 3i22Y1 LYS 9 HA 0.00 0.01 0.38 -0.75 4.32 3.96 3i22Y1 LYS 9 HB2 0.00 0.07 -0.02 -0.04 1.87 1.88 3i22Y1 LYS 9 HB3 0.00 0.18 -0.02 -0.04 1.79 1.91 3i22Y1 LYS 9 HG2 -0.00 0.10 -0.04 -0.04 1.46 1.48 3i22Y1 LYS 9 HG3 -0.00 -0.20 -0.16 -0.04 1.46 1.06 3i22Y1 LYS 9 HD2 -0.00 0.05 0.00 -0.04 1.69 1.70 3i22Y1 LYS 9 HD3 -0.00 -0.12 0.06 -0.04 1.68 1.58 3i22Y1 LYS 9 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 3i22Y1 LYS 9 HE3 -0.00 0.05 0.01 -0.04 2.99 3.00 3i22Y1 SER 10 H 0.00 0.21 0.10 -0.55 8.46 8.22 3i22Y1 SER 10 HA 0.00 0.07 0.32 -0.75 4.49 4.12 3i22Y1 SER 10 HB2 0.00 0.05 0.13 -0.04 3.95 4.09 3i22Y1 SER 10 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 3i22Y1 VAL 11 H -0.00 0.07 -0.33 -0.55 8.24 7.42 3i22Y1 VAL 11 HA -0.00 0.08 0.35 -0.75 4.13 3.81 3i22Y1 VAL 11 HB -0.00 0.03 -0.03 -0.04 2.12 2.08 3i22Y1 VAL 11 HG13 -0.00 0.01 0.08 -0.04 0.97 1.02 3i22Y1 VAL 11 HG23 -0.00 -0.00 0.02 -0.04 0.95 0.93 3i22Y1 GLU 12 H -0.00 0.61 -0.57 -0.55 8.60 8.09 3i22Y1 GLU 12 HA -0.00 0.09 0.76 -0.75 4.29 4.39 3i22Y1 GLU 12 HB2 0.00 0.22 0.19 -0.04 2.09 2.47 3i22Y1 GLU 12 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 3i22Y1 GLU 12 HG2 -0.00 -0.08 -0.02 -0.04 2.34 2.20 3i22Y1 GLU 12 HG3 -0.00 -0.11 0.07 -0.04 2.34 2.27 3i22Y1 GLU 13 H 0.00 0.27 0.06 -0.55 8.60 8.38 3i22Y1 GLU 13 HA 0.00 0.02 0.34 -0.75 4.29 3.89 3i22Y1 GLU 13 HB2 0.00 0.15 0.15 -0.04 2.09 2.34 3i22Y1 GLU 13 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 3i22Y1 GLU 13 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 3i22Y1 GLU 13 HG3 0.00 0.01 -0.00 -0.04 2.34 2.31 3i22Y1 LEU 14 H -0.00 0.20 -0.68 -0.55 8.37 7.34 3i22Y1 LEU 14 HA -0.00 0.09 0.51 -0.75 4.35 4.19 3i22Y1 LEU 14 HB2 -0.00 0.09 0.00 -0.04 1.64 1.69 3i22Y1 LEU 14 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.63 3i22Y1 LEU 14 HG -0.00 0.10 0.01 -0.04 1.64 1.71 3i22Y1 LEU 14 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.89 3i22Y1 LEU 14 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 3i22Y1 ASN 15 H -0.00 0.35 -0.09 -0.55 8.53 8.24 3i22Y1 ASN 15 HA -0.00 0.06 0.59 -0.75 4.76 4.65 3i22Y1 ASN 15 HB2 -0.00 0.11 0.15 -0.04 2.88 3.10 3i22Y1 ASN 15 HB3 -0.00 -0.03 0.18 -0.04 2.79 2.90 3i22Y1 ASN 15 HD21 -0.00 -0.02 0.04 -0.04 7.03 7.01 3i22Y1 ASN 15 HD22 -0.00 -0.01 0.06 -0.04 7.74 7.75 3i22Y1 THR 16 H 0.00 0.20 -0.93 -0.55 8.28 7.00 3i22Y1 THR 16 HA 0.00 0.17 0.73 -0.75 4.39 4.54 3i22Y1 THR 16 HB 0.00 0.12 0.18 -0.04 4.32 4.59 3i22Y1 THR 16 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 3i22Y1 GLU 17 H 0.00 0.48 0.15 -0.55 8.60 8.69 3i22Y1 GLU 17 HA 0.01 0.02 0.58 -0.75 4.29 4.13 3i22Y1 GLU 17 HB2 0.00 0.15 0.19 -0.04 2.09 2.39 3i22Y1 GLU 17 HB3 0.00 -0.01 0.08 -0.04 1.99 2.03 3i22Y1 GLU 17 HG2 0.01 -0.05 0.11 -0.04 2.34 2.36 3i22Y1 GLU 17 HG3 0.01 -0.02 0.09 -0.04 2.34 2.38 3i22Y1 LEU 18 H -0.00 0.27 -0.44 -0.55 8.37 7.65 3i22Y1 LEU 18 HA -0.01 0.05 0.44 -0.75 4.35 4.09 3i22Y1 LEU 18 HB2 -0.01 0.23 0.18 -0.04 1.64 2.00 3i22Y1 LEU 18 HB3 -0.01 0.10 -0.11 -0.04 1.64 1.59 3i22Y1 LEU 18 HG -0.01 -0.00 0.01 -0.04 1.64 1.59 3i22Y1 LEU 18 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 3i22Y1 LEU 18 HD23 -0.02 -0.00 0.05 -0.04 0.89 0.88 3i22Y1 LEU 19 H 0.00 0.50 -0.64 -0.55 8.37 7.68 3i22Y1 LEU 19 HA 0.00 0.06 0.81 -0.75 4.35 4.47 3i22Y1 LEU 19 HB2 0.00 0.20 0.11 -0.04 1.64 1.92 3i22Y1 LEU 19 HB3 0.01 -0.07 0.14 -0.04 1.64 1.68 3i22Y1 LEU 19 HG -0.00 -0.08 0.01 -0.04 1.64 1.53 3i22Y1 LEU 19 HD13 -0.00 0.08 -0.21 -0.04 0.93 0.76 3i22Y1 LEU 19 HD23 0.00 -0.00 0.04 -0.04 0.89 0.88 3i22Y1 ASN 20 H 0.01 0.21 -0.21 -0.55 8.53 7.99 3i22Y1 ASN 20 HA 0.01 0.14 0.75 -0.75 4.76 4.91 3i22Y1 ASN 20 HB2 0.01 0.00 0.29 -0.04 2.88 3.15 3i22Y1 ASN 20 HB3 0.01 0.11 0.05 -0.04 2.79 2.92 3i22Y1 ASN 20 HD21 0.01 -0.05 -0.22 -0.04 7.03 6.73 3i22Y1 ASN 20 HD22 0.01 -0.02 -0.26 -0.04 7.74 7.43 3i22Y1 LEU 21 H 0.02 0.33 0.12 -0.55 8.37 8.28 3i22Y1 LEU 21 HA 0.05 0.13 0.59 -0.75 4.35 4.36 3i22Y1 LEU 21 HB2 0.02 0.05 0.11 -0.04 1.64 1.79 3i22Y1 LEU 21 HB3 0.05 -0.01 0.11 -0.04 1.64 1.74 3i22Y1 LEU 21 HG 0.02 0.00 0.03 -0.04 1.64 1.66 3i22Y1 LEU 21 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 3i22Y1 LEU 21 HD23 0.04 0.01 0.03 -0.04 0.89 0.93 3i22Y1 LEU 22 H 0.02 -0.00 -1.00 -0.55 8.37 6.84 3i22Y1 LEU 22 HA -0.01 0.15 0.35 -0.75 4.35 4.08 3i22Y1 LEU 22 HB2 0.00 0.18 0.20 -0.04 1.64 1.98 3i22Y1 LEU 22 HB3 0.02 -0.06 0.06 -0.04 1.64 1.62 3i22Y1 LEU 22 HG -0.02 -0.27 0.20 -0.04 1.64 1.51 3i22Y1 LEU 22 HD13 -0.04 0.15 0.11 -0.04 0.93 1.11 3i22Y1 LEU 22 HD23 -0.01 0.00 0.06 -0.04 0.89 0.90 3i22Y1 ARG 23 H 0.02 0.24 0.15 -0.55 8.46 8.32 3i22Y1 ARG 23 HA 0.23 -0.05 0.40 -0.75 4.34 4.16 3i22Y1 ARG 23 HB2 0.05 0.08 -0.01 -0.04 1.90 1.97 3i22Y1 ARG 23 HB3 0.10 0.03 0.11 -0.04 1.80 2.00 3i22Y1 ARG 23 HG2 0.01 -0.04 0.18 -0.04 1.67 1.78 3i22Y1 ARG 23 HG3 0.02 0.06 0.06 -0.04 1.67 1.77 3i22Y1 ARG 23 HD2 0.03 0.04 0.04 -0.04 3.22 3.29 3i22Y1 ARG 23 HD3 -0.02 -0.04 0.05 -0.04 3.22 3.17 3i22Y1 GLU 24 H 0.04 0.13 -0.53 -0.55 8.60 7.70 3i22Y1 GLU 24 HA 0.03 0.05 0.34 -0.75 4.29 3.95 3i22Y1 GLU 24 HB2 0.02 0.21 0.04 -0.04 2.09 2.32 3i22Y1 GLU 24 HB3 0.01 0.00 0.11 -0.04 1.99 2.07 3i22Y1 GLU 24 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.26 3i22Y1 GLU 24 HG3 0.02 -0.06 0.02 -0.04 2.34 2.28 3i22Y1 GLN 25 H 0.08 0.45 -0.43 -0.55 8.47 8.01 3i22Y1 GLN 25 HA 0.02 0.15 0.69 -0.75 4.36 4.46 3i22Y1 GLN 25 HB2 0.03 0.12 0.04 -0.04 2.15 2.30 3i22Y1 GLN 25 HB3 0.05 -0.04 0.16 -0.04 2.02 2.16 3i22Y1 GLN 25 HG2 0.04 -0.03 -0.15 -0.04 2.40 2.22 3i22Y1 GLN 25 HG3 0.01 -0.04 0.07 -0.04 2.39 2.39 3i22Y1 GLN 25 HE21 0.02 -0.04 -0.00 -0.04 6.97 6.90 3i22Y1 GLN 25 HE22 0.02 -0.05 -0.01 -0.04 7.69 7.61 3i22Y1 PHE 26 H 0.19 0.94 0.10 -0.55 8.34 9.01 3i22Y1 PHE 26 HA -0.00 0.11 0.53 -0.75 4.62 4.50 3i22Y1 PHE 26 HB2 -0.00 0.20 0.10 -0.04 3.15 3.41 3i22Y1 PHE 26 HB3 -0.00 -0.14 -0.17 -0.04 3.06 2.71 3i22Y1 PHE 26 HD2 -0.00 -0.03 -0.11 -0.04 7.28 7.09 3i22Y1 PHE 26 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 3i22Y1 PHE 26 HZ -0.00 -0.00 -0.05 -0.04 7.32 7.23 3i22Y1 ASN 27 H 0.23 0.16 0.15 -0.55 8.53 8.53 3i22Y1 ASN 27 HA -0.11 0.10 0.54 -0.75 4.76 4.55 3i22Y1 ASN 27 HB2 0.10 0.23 0.19 -0.04 2.88 3.35 3i22Y1 ASN 27 HB3 0.04 -0.01 -0.01 -0.04 2.79 2.76 3i22Y1 ASN 27 HD21 0.30 0.01 -0.02 -0.04 7.03 7.28 3i22Y1 ASN 27 HD22 0.04 0.05 0.01 -0.04 7.74 7.80 3i22Y1 LEU 28 H 0.01 0.20 -0.55 -0.55 8.37 7.48 3i22Y1 LEU 28 HA -0.03 0.04 0.42 -0.75 4.35 4.03 3i22Y1 LEU 28 HB2 -0.01 0.04 -0.11 -0.04 1.64 1.52 3i22Y1 LEU 28 HB3 -0.00 -0.05 -0.30 -0.04 1.64 1.25 3i22Y1 LEU 28 HG -0.02 0.11 -0.09 -0.04 1.64 1.60 3i22Y1 LEU 28 HD13 -0.03 -0.00 -0.28 -0.04 0.93 0.58 3i22Y1 LEU 28 HD23 -0.04 -0.06 -0.04 -0.04 0.89 0.70 3i22Y1 ARG 29 H -0.09 0.44 -0.51 -0.55 8.46 7.75 3i22Y1 ARG 29 HA -0.08 0.01 0.64 -0.75 4.34 4.16 3i22Y1 ARG 29 HB2 -0.14 0.15 0.24 -0.04 1.90 2.11 3i22Y1 ARG 29 HB3 -0.12 -0.09 0.23 -0.04 1.80 1.78 3i22Y1 ARG 29 HG2 -0.04 -0.09 0.07 -0.04 1.67 1.57 3i22Y1 ARG 29 HG3 -0.04 -0.02 -0.00 -0.04 1.67 1.57 3i22Y1 ARG 29 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 3i22Y1 ARG 29 HD3 -0.00 0.18 -0.04 -0.04 3.22 3.32 3i22Y1 MET 30 H -0.12 0.34 -1.18 -0.55 8.47 6.96 3i22Y1 MET 30 HA -0.14 0.14 0.76 -0.75 4.52 4.53 3i22Y1 MET 30 HB2 -0.30 0.09 0.04 -0.04 2.15 1.94 3i22Y1 MET 30 HB3 -0.10 0.11 0.12 -0.04 2.03 2.12 3i22Y1 MET 30 HG2 -0.13 0.01 0.12 -0.04 2.63 2.59 3i22Y1 MET 30 HG3 -0.12 -0.03 0.05 -0.04 2.56 2.41 3i22Y1 MET 30 HE3 -0.01 0.01 0.02 -0.04 2.10 2.07 3i22Y1 GLN 31 H -0.07 0.31 -0.13 -0.55 8.47 8.03 3i22Y1 GLN 31 HA -0.04 0.09 0.91 -0.75 4.36 4.57 3i22Y1 GLN 31 HB2 -0.04 0.22 0.12 -0.04 2.15 2.41 3i22Y1 GLN 31 HB3 -0.03 -0.04 0.16 -0.04 2.02 2.06 3i22Y1 GLN 31 HG2 -0.03 -0.02 -0.13 -0.04 2.40 2.18 3i22Y1 GLN 31 HG3 -0.04 0.28 -0.03 -0.04 2.39 2.56 3i22Y1 GLN 31 HE21 -0.01 -0.07 -0.13 -0.04 6.97 6.72 3i22Y1 GLN 31 HE22 -0.01 0.08 -0.28 -0.04 7.69 7.43 3i22Y1 ALA 32 H -0.05 0.14 -0.06 -0.55 8.40 7.88 3i22Y1 ALA 32 HA -0.03 0.13 0.48 -0.75 4.34 4.16 3i22Y1 ALA 32 HB3 -0.04 0.03 0.10 -0.04 1.41 1.47 3i22Y1 ALA 33 H -0.04 -0.23 -1.26 -0.55 8.40 6.32 3i22Y1 ALA 33 HA -0.02 0.19 0.67 -0.75 4.34 4.42 3i22Y1 ALA 33 HB3 -0.03 0.02 -0.12 -0.04 1.41 1.24 3i22Y1 SER 34 H -0.03 0.09 -0.07 -0.55 8.46 7.91 3i22Y1 SER 34 HA -0.02 0.09 0.41 -0.75 4.49 4.21 3i22Y1 SER 34 HB2 -0.03 -0.02 0.19 -0.04 3.95 4.05 3i22Y1 SER 34 HB3 -0.02 -0.03 0.15 -0.04 3.93 4.00 3i22Y1 GLY 35 H -0.02 0.03 -0.88 -0.55 8.43 7.01 3i22Y1 GLY 35 HA2 -0.02 0.03 0.23 -0.51 4.01 3.74 3i22Y1 GLY 35 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 3i22Y1 GLN 36 H -0.02 0.34 0.07 -0.55 8.47 8.31 3i22Y1 GLN 36 HA -0.01 0.13 0.87 -0.75 4.36 4.58 3i22Y1 GLN 36 HB2 -0.02 -0.05 -0.02 -0.04 2.15 2.02 3i22Y1 GLN 36 HB3 -0.01 -0.06 -0.02 -0.04 2.02 1.88 3i22Y1 GLN 36 HG2 -0.01 0.05 -0.12 -0.04 2.40 2.28 3i22Y1 GLN 36 HG3 -0.02 0.13 -0.72 -0.04 2.39 1.75 3i22Y1 GLN 36 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.87 3i22Y1 GLN 36 HE22 -0.01 0.11 -0.00 -0.04 7.69 7.74 3i22Y1 LEU 37 H -0.01 0.10 0.07 -0.55 8.37 7.98 3i22Y1 LEU 37 HA -0.02 -0.08 0.42 -0.75 4.35 3.92 3i22Y1 LEU 37 HB2 -0.03 0.22 -0.16 -0.04 1.64 1.62 3i22Y1 LEU 37 HB3 -0.05 -0.05 0.02 -0.04 1.64 1.52 3i22Y1 LEU 37 HG -0.02 -0.01 -0.05 -0.04 1.64 1.52 3i22Y1 LEU 37 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.83 3i22Y1 LEU 37 HD23 -0.02 -0.02 0.05 -0.04 0.89 0.86 3i22Y1 GLN 38 H -0.01 0.09 0.10 -0.55 8.47 8.10 3i22Y1 GLN 38 HA -0.01 0.26 0.53 -0.75 4.36 4.38 3i22Y1 GLN 38 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 3i22Y1 GLN 38 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 3i22Y1 GLN 38 HG2 -0.01 0.09 -0.15 -0.04 2.40 2.29 3i22Y1 GLN 38 HG3 -0.00 -0.07 -0.05 -0.04 2.39 2.23 3i22Y1 GLN 38 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 3i22Y1 GLN 38 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 3i22Y1 GLN 39 H -0.05 0.04 -0.16 -0.55 8.47 7.76 3i22Y1 GLN 39 HA -0.00 0.08 0.60 -0.75 4.36 4.28 3i22Y1 GLN 39 HB2 -0.17 0.04 0.13 -0.04 2.15 2.11 3i22Y1 GLN 39 HB3 -0.70 -0.04 0.05 -0.04 2.02 1.30 3i22Y1 GLN 39 HG2 0.06 0.05 0.02 -0.04 2.40 2.48 3i22Y1 GLN 39 HG3 0.16 0.03 0.03 -0.04 2.39 2.56 3i22Y1 GLN 39 HE21 0.02 0.02 -0.00 -0.04 6.97 6.96 3i22Y1 GLN 39 HE22 0.05 0.05 -0.07 -0.04 7.69 7.68 3i22Y1 SER 40 H 0.01 0.44 0.27 -0.55 8.46 8.63 3i22Y1 SER 40 HA -0.04 0.14 0.37 -0.75 4.49 4.20 3i22Y1 SER 40 HB2 0.04 -0.05 0.10 -0.04 3.95 4.01 3i22Y1 SER 40 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 3i22Y1 HIS 41 H 0.10 0.09 -0.22 -0.55 8.41 7.84 3i22Y1 HIS 41 HA -0.00 0.07 0.38 -0.75 4.63 4.32 3i22Y1 HIS 41 HB2 0.00 0.01 0.10 -0.04 3.26 3.33 3i22Y1 HIS 41 HB3 -0.00 0.03 0.08 -0.04 3.20 3.26 3i22Y1 HIS 41 HD2 -0.00 -0.03 0.02 -0.04 6.97 6.92 3i22Y1 HIS 41 HE1 0.00 0.02 -0.05 -0.04 7.75 7.68 3i22Y1 LEU 42 H -0.26 0.46 -0.88 -0.55 8.37 7.13 3i22Y1 LEU 42 HA -0.15 -0.04 0.31 -0.75 4.35 3.71 3i22Y1 LEU 42 HB2 -0.22 0.38 0.15 -0.04 1.64 1.91 3i22Y1 LEU 42 HB3 -0.10 0.02 0.00 -0.04 1.64 1.52 3i22Y1 LEU 42 HG -0.12 -0.10 0.01 -0.04 1.64 1.39 3i22Y1 LEU 42 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 3i22Y1 LEU 42 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.74 3i22Y1 LEU 43 H -0.05 0.24 -0.04 -0.55 8.37 7.98 3i22Y1 LEU 43 HA -0.02 0.09 0.41 -0.75 4.35 4.08 3i22Y1 LEU 43 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 3i22Y1 LEU 43 HB3 -0.01 -0.00 -0.02 -0.04 1.64 1.57 3i22Y1 LEU 43 HG -0.02 -0.02 0.04 -0.04 1.64 1.60 3i22Y1 LEU 43 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 3i22Y1 LEU 43 HD23 -0.03 -0.01 0.09 -0.04 0.89 0.90 3i22Y1 LYS 44 H 0.01 0.05 -0.26 -0.55 8.42 7.67 3i22Y1 LYS 44 HA 0.02 -0.02 0.43 -0.75 4.32 3.99 3i22Y1 LYS 44 HB2 0.04 -0.05 0.11 -0.04 1.87 1.93 3i22Y1 LYS 44 HB3 0.07 0.14 0.12 -0.04 1.79 2.07 3i22Y1 LYS 44 HG2 0.04 -0.03 0.01 -0.04 1.46 1.44 3i22Y1 LYS 44 HG3 0.03 -0.06 0.00 -0.04 1.46 1.38 3i22Y1 LYS 44 HD2 0.02 -0.00 0.06 -0.04 1.69 1.72 3i22Y1 LYS 44 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 3i22Y1 LYS 44 HE2 0.01 0.01 0.01 -0.04 2.99 2.99 3i22Y1 LYS 44 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 3i22Y1 GLN 45 H 0.03 0.58 -0.07 -0.55 8.47 8.47 3i22Y1 GLN 45 HA 0.04 -0.12 0.59 -0.75 4.36 4.12 3i22Y1 GLN 45 HB2 0.04 0.13 0.14 -0.04 2.15 2.43 3i22Y1 GLN 45 HB3 0.03 -0.02 0.08 -0.04 2.02 2.08 3i22Y1 GLN 45 HG2 0.11 -0.01 0.02 -0.04 2.40 2.48 3i22Y1 GLN 45 HG3 0.06 -0.09 0.09 -0.04 2.39 2.41 3i22Y1 GLN 45 HE21 0.15 -0.10 0.00 -0.04 6.97 6.98 3i22Y1 GLN 45 HE22 0.17 0.60 0.11 -0.04 7.69 8.52 3i22Y1 VAL 46 H 0.02 0.05 0.14 -0.55 8.24 7.90 3i22Y1 VAL 46 HA 0.01 -0.06 0.33 -0.75 4.13 3.66 3i22Y1 VAL 46 HB 0.01 0.27 0.14 -0.04 2.12 2.50 3i22Y1 VAL 46 HG13 0.02 -0.04 0.03 -0.04 0.97 0.94 3i22Y1 VAL 46 HG23 0.00 0.02 -0.22 -0.04 0.95 0.71 3i22Y1 ARG 47 H 0.02 -0.06 -0.78 -0.55 8.46 7.08 3i22Y1 ARG 47 HA 0.01 0.21 0.95 -0.75 4.34 4.76 3i22Y1 ARG 47 HB2 0.01 0.41 -0.04 -0.04 1.90 2.24 3i22Y1 ARG 47 HB3 0.01 -0.05 0.28 -0.04 1.80 1.99 3i22Y1 ARG 47 HG2 0.01 -0.13 -0.11 -0.04 1.67 1.40 3i22Y1 ARG 47 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 3i22Y1 ARG 47 HD2 0.01 -0.08 0.02 -0.04 3.22 3.13 3i22Y1 ARG 47 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.13 3i22Y1 ARG 48 H 0.01 0.46 0.20 -0.55 8.46 8.59 3i22Y1 ARG 48 HA 0.01 0.07 0.30 -0.75 4.34 3.97 3i22Y1 ARG 48 HB2 0.01 0.01 0.16 -0.04 1.90 2.05 3i22Y1 ARG 48 HB3 0.01 0.03 0.01 -0.04 1.80 1.80 3i22Y1 ARG 48 HG2 0.01 0.01 0.07 -0.04 1.67 1.71 3i22Y1 ARG 48 HG3 0.01 0.01 0.12 -0.04 1.67 1.77 3i22Y1 ARG 48 HD2 0.02 0.11 0.08 -0.04 3.22 3.38 3i22Y1 ARG 48 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 3i22Y1 ASP 49 H 0.01 0.05 -0.37 -0.55 8.40 7.55 3i22Y1 ASP 49 HA 0.01 0.15 0.55 -0.75 4.63 4.58 3i22Y1 ASP 49 HB2 0.01 -0.03 -0.00 -0.04 2.71 2.64 3i22Y1 ASP 49 HB3 0.01 0.06 0.02 -0.04 2.70 2.74 3i22Y1 VAL 50 H 0.01 0.56 -0.18 -0.55 8.24 8.07 3i22Y1 VAL 50 HA 0.01 -0.00 0.51 -0.75 4.13 3.90 3i22Y1 VAL 50 HB 0.01 0.13 0.05 -0.04 2.12 2.27 3i22Y1 VAL 50 HG13 0.01 -0.02 0.04 -0.04 0.97 0.95 3i22Y1 VAL 50 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 3i22Y1 ALA 51 H 0.01 0.37 -0.48 -0.55 8.40 7.75 3i22Y1 ALA 51 HA 0.01 0.07 0.53 -0.75 4.34 4.19 3i22Y1 ALA 51 HB3 0.01 0.09 0.10 -0.04 1.41 1.57 3i22Y1 ARG 52 H 0.01 0.47 -0.66 -0.55 8.46 7.73 3i22Y1 ARG 52 HA 0.00 0.03 0.93 -0.75 4.34 4.55 3i22Y1 ARG 52 HB2 0.01 0.24 0.19 -0.04 1.90 2.30 3i22Y1 ARG 52 HB3 0.00 -0.00 0.08 -0.04 1.80 1.84 3i22Y1 ARG 52 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.61 3i22Y1 ARG 52 HG3 0.01 0.03 -0.08 -0.04 1.67 1.58 3i22Y1 ARG 52 HD2 0.01 -0.08 0.09 -0.04 3.22 3.20 3i22Y1 ARG 52 HD3 0.01 0.06 -0.10 -0.04 3.22 3.14 3i22Y1 VAL 53 H 0.01 0.34 0.09 -0.55 8.24 8.12 3i22Y1 VAL 53 HA 0.00 0.07 0.46 -0.75 4.13 3.91 3i22Y1 VAL 53 HB 0.01 0.11 0.08 -0.04 2.12 2.28 3i22Y1 VAL 53 HG13 0.00 -0.03 0.14 -0.04 0.97 1.05 3i22Y1 VAL 53 HG23 0.01 0.02 0.08 -0.04 0.95 1.02 3i22Y1 LYS 54 H 0.00 -0.08 -1.02 -0.55 8.42 6.77 3i22Y1 LYS 54 HA 0.00 0.21 0.78 -0.75 4.32 4.56 3i22Y1 LYS 54 HB2 0.00 0.01 0.05 -0.04 1.87 1.89 3i22Y1 LYS 54 HB3 0.00 -0.00 -0.09 -0.04 1.79 1.66 3i22Y1 LYS 54 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 3i22Y1 LYS 54 HG3 0.00 0.05 -0.14 -0.04 1.46 1.33 3i22Y1 LYS 54 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.60 3i22Y1 LYS 54 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.59 3i22Y1 LYS 54 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 3i22Y1 LYS 54 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 3i22Y1 THR 55 H 0.00 0.41 -0.11 -0.55 8.28 8.04 3i22Y1 THR 55 HA 0.00 0.05 0.42 -0.75 4.39 4.11 3i22Y1 THR 55 HB 0.00 -0.03 0.40 -0.04 4.32 4.66 3i22Y1 THR 55 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.09 3i22Y1 LEU 56 H 0.00 0.39 0.13 -0.55 8.37 8.34 3i22Y1 LEU 56 HA 0.00 0.02 0.54 -0.75 4.35 4.16 3i22Y1 LEU 56 HB2 0.00 0.20 0.10 -0.04 1.64 1.91 3i22Y1 LEU 56 HB3 0.00 0.02 0.14 -0.04 1.64 1.76 3i22Y1 LEU 56 HG 0.00 0.13 0.07 -0.04 1.64 1.80 3i22Y1 LEU 56 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 3i22Y1 LEU 56 HD23 0.00 -0.05 0.09 -0.04 0.89 0.89 3i22Y1 LEU 57 H 0.00 0.08 -1.16 -0.55 8.37 6.74 3i22Y1 LEU 57 HA 0.00 0.05 0.57 -0.75 4.35 4.21 3i22Y1 LEU 57 HB2 0.00 0.07 -0.34 -0.04 1.64 1.33 3i22Y1 LEU 57 HB3 0.00 0.07 -0.01 -0.04 1.64 1.66 3i22Y1 LEU 57 HG 0.00 0.12 0.09 -0.04 1.64 1.81 3i22Y1 LEU 57 HD13 0.00 -0.03 0.03 -0.04 0.93 0.89 3i22Y1 LEU 57 HD23 0.00 -0.04 0.06 -0.04 0.89 0.87 3i22Y1 ASN 58 H 0.00 0.40 -0.24 -0.55 8.53 8.15 3i22Y1 ASN 58 HA 0.00 0.12 0.68 -0.75 4.76 4.81 3i22Y1 ASN 58 HB2 0.00 0.18 0.25 -0.04 2.88 3.27 3i22Y1 ASN 58 HB3 0.00 -0.07 -0.01 -0.04 2.79 2.67 3i22Y1 ASN 58 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 3i22Y1 ASN 58 HD22 0.00 -0.02 -0.00 -0.04 7.74 7.68 3i22Y1 GLU 59 H 0.00 0.32 -0.07 -0.55 8.60 8.31 3i22Y1 GLU 59 HA 0.00 0.07 0.56 -0.75 4.29 4.17 3i22Y1 GLU 59 HB2 0.00 -0.02 0.17 -0.04 2.09 2.20 3i22Y1 GLU 59 HB3 0.00 0.01 0.14 -0.04 1.99 2.10 3i22Y1 GLU 59 HG2 0.00 0.17 0.04 -0.04 2.34 2.51 3i22Y1 GLU 59 HG3 0.00 -0.02 -0.19 -0.04 2.34 2.09 3i22Y1 LYS 60 H 0.00 0.11 -1.27 -0.55 8.42 6.70 3i22Y1 LYS 60 HA 0.00 0.04 0.58 -0.75 4.32 4.19 3i22Y1 LYS 60 HB2 0.00 -0.04 0.03 -0.04 1.87 1.82 3i22Y1 LYS 60 HB3 0.00 0.50 0.07 -0.04 1.79 2.32 3i22Y1 LYS 60 HG2 0.00 -0.07 0.16 -0.04 1.46 1.51 3i22Y1 LYS 60 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 3i22Y1 LYS 60 HD2 0.00 -0.08 0.03 -0.04 1.69 1.60 3i22Y1 LYS 60 HD3 0.00 -0.06 0.06 -0.04 1.68 1.64 3i22Y1 LYS 60 HE2 0.00 -0.08 0.04 -0.04 2.99 2.91 3i22Y1 LYS 60 HE3 0.00 0.45 0.14 -0.04 2.99 3.54 3i22Y1 ALA 61 H 0.00 0.15 -0.79 -0.55 8.40 7.22 3i22Y1 ALA 61 HA 0.00 0.07 0.63 -0.75 4.34 4.29 3i22Y1 ALA 61 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 3i22Y1 GLY 62 H 0.00 0.23 0.13 -0.55 8.43 8.25 3i22Y1 GLY 62 HA2 0.00 0.01 0.37 -0.51 4.01 3.87 3i22Y1 GLY 62 HA3 0.00 0.11 0.49 -0.51 4.01 4.10 3i22Y1 ALA 63 H 0.00 0.18 -1.24 -0.55 8.40 6.80 3i22Y1 ALA 63 HA 0.00 0.14 0.40 -0.75 4.34 4.13 3i22Y1 ALA 63 HB3 0.00 0.03 -0.10 -0.04 1.41 1.30