============================================================================= 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 7.577 -48.075-126.112 -99.200 -91.000 HIS 41 0.900 19.248 -59.349-135.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aw4X1 MET 1 HA 0.00 -0.07 0.14 -0.75 4.52 3.84 2aw4X1 MET 1 HB2 0.00 0.04 0.09 -0.04 2.15 2.24 2aw4X1 MET 1 HB3 0.00 -0.10 0.13 -0.04 2.03 2.02 2aw4X1 MET 1 HG2 0.00 -0.01 0.04 -0.04 2.63 2.61 2aw4X1 MET 1 HG3 0.00 0.02 0.04 -0.04 2.56 2.58 2aw4X1 MET 1 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 2aw4X1 LYS 2 H 0.00 -0.00 0.05 -0.55 8.42 7.91 2aw4X1 LYS 2 HA 0.00 0.08 0.47 -0.75 4.32 4.12 2aw4X1 LYS 2 HB2 0.00 -0.12 0.16 -0.04 1.87 1.87 2aw4X1 LYS 2 HB3 0.00 -0.01 0.10 -0.04 1.79 1.84 2aw4X1 LYS 2 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.36 2aw4X1 LYS 2 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 2aw4X1 LYS 2 HD2 0.00 0.02 -0.11 -0.04 1.69 1.56 2aw4X1 LYS 2 HD3 0.00 0.01 -0.13 -0.04 1.68 1.52 2aw4X1 LYS 2 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2aw4X1 LYS 2 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2aw4X1 ALA 3 H 0.00 -0.01 0.13 -0.55 8.40 7.97 2aw4X1 ALA 3 HA 0.00 -0.04 0.34 -0.75 4.34 3.89 2aw4X1 ALA 3 HB3 0.00 0.08 0.06 -0.04 1.41 1.52 2aw4X1 LYS 4 H 0.00 0.10 0.11 -0.55 8.42 8.08 2aw4X1 LYS 4 HA 0.00 -0.06 0.36 -0.75 4.32 3.86 2aw4X1 LYS 4 HB2 0.00 -0.04 0.14 -0.04 1.87 1.92 2aw4X1 LYS 4 HB3 0.00 0.02 0.21 -0.04 1.79 1.98 2aw4X1 LYS 4 HG2 0.00 0.10 -0.19 -0.04 1.46 1.32 2aw4X1 LYS 4 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.35 2aw4X1 LYS 4 HD2 0.00 0.02 -0.00 -0.04 1.69 1.66 2aw4X1 LYS 4 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 2aw4X1 LYS 4 HE2 0.00 -0.02 0.07 -0.04 2.99 3.00 2aw4X1 LYS 4 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 2aw4X1 GLU 5 H 0.00 0.02 0.19 -0.55 8.60 8.26 2aw4X1 GLU 5 HA 0.00 0.23 0.96 -0.75 4.29 4.73 2aw4X1 GLU 5 HB2 0.00 0.34 -0.10 -0.04 2.09 2.28 2aw4X1 GLU 5 HB3 -0.00 -0.31 0.24 -0.04 1.99 1.88 2aw4X1 GLU 5 HG2 -0.00 -0.08 0.06 -0.04 2.34 2.28 2aw4X1 GLU 5 HG3 -0.00 -0.10 -0.06 -0.04 2.34 2.14 2aw4X1 LEU 6 H -0.00 0.22 0.11 -0.55 8.37 8.15 2aw4X1 LEU 6 HA -0.00 0.17 0.43 -0.75 4.35 4.19 2aw4X1 LEU 6 HB2 -0.00 0.03 0.19 -0.04 1.64 1.82 2aw4X1 LEU 6 HB3 -0.00 -0.14 0.31 -0.04 1.64 1.77 2aw4X1 LEU 6 HG -0.00 0.08 0.06 -0.04 1.64 1.74 2aw4X1 LEU 6 HD13 -0.00 0.01 0.05 -0.04 0.93 0.94 2aw4X1 LEU 6 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2aw4X1 ARG 7 H -0.00 0.58 -0.29 -0.55 8.46 8.20 2aw4X1 ARG 7 HA -0.00 0.03 0.18 -0.75 4.34 3.80 2aw4X1 ARG 7 HB2 -0.00 0.05 0.07 -0.04 1.90 1.98 2aw4X1 ARG 7 HB3 -0.00 0.00 0.12 -0.04 1.80 1.89 2aw4X1 ARG 7 HG2 -0.00 0.28 -0.12 -0.04 1.67 1.79 2aw4X1 ARG 7 HG3 -0.00 0.02 -0.04 -0.04 1.67 1.61 2aw4X1 ARG 7 HD2 0.00 -0.05 -0.07 -0.04 3.22 3.05 2aw4X1 ARG 7 HD3 -0.00 0.04 -0.09 -0.04 3.22 3.13 2aw4X1 GLU 8 H -0.00 0.34 -0.17 -0.55 8.60 8.23 2aw4X1 GLU 8 HA -0.00 0.21 0.73 -0.75 4.29 4.48 2aw4X1 GLU 8 HB2 -0.00 -0.00 0.10 -0.04 2.09 2.14 2aw4X1 GLU 8 HB3 -0.00 0.05 -0.21 -0.04 1.99 1.79 2aw4X1 GLU 8 HG2 -0.00 0.02 -0.10 -0.04 2.34 2.22 2aw4X1 GLU 8 HG3 -0.00 -0.04 -0.15 -0.04 2.34 2.10 2aw4X1 LYS 9 H -0.00 0.37 0.23 -0.55 8.42 8.46 2aw4X1 LYS 9 HA -0.00 0.00 0.31 -0.75 4.32 3.88 2aw4X1 LYS 9 HB2 -0.00 0.07 0.21 -0.04 1.87 2.11 2aw4X1 LYS 9 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.84 2aw4X1 LYS 9 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.36 2aw4X1 LYS 9 HG3 -0.00 0.06 -0.54 -0.04 1.46 0.94 2aw4X1 LYS 9 HD2 -0.00 -0.08 -0.02 -0.04 1.69 1.55 2aw4X1 LYS 9 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 2aw4X1 LYS 9 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 2aw4X1 LYS 9 HE3 -0.00 0.25 0.03 -0.04 2.99 3.23 2aw4X1 SER 10 H -0.00 0.44 0.50 -0.55 8.46 8.86 2aw4X1 SER 10 HA -0.00 0.06 0.35 -0.75 4.49 4.14 2aw4X1 SER 10 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.96 2aw4X1 SER 10 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 2aw4X1 VAL 11 H -0.00 0.03 -0.37 -0.55 8.24 7.35 2aw4X1 VAL 11 HA -0.00 0.12 0.57 -0.75 4.13 4.07 2aw4X1 VAL 11 HB -0.00 -0.00 0.07 -0.04 2.12 2.14 2aw4X1 VAL 11 HG13 -0.00 -0.02 0.03 -0.04 0.97 0.94 2aw4X1 VAL 11 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 2aw4X1 GLU 12 H -0.00 0.53 -0.51 -0.55 8.60 8.07 2aw4X1 GLU 12 HA -0.00 0.04 0.43 -0.75 4.29 4.00 2aw4X1 GLU 12 HB2 -0.00 -0.22 -0.00 -0.04 2.09 1.82 2aw4X1 GLU 12 HB3 -0.00 0.16 0.05 -0.04 1.99 2.15 2aw4X1 GLU 12 HG2 -0.00 -0.07 0.02 -0.04 2.34 2.25 2aw4X1 GLU 12 HG3 -0.00 0.26 0.12 -0.04 2.34 2.67 2aw4X1 GLU 13 H -0.00 0.16 -0.05 -0.55 8.60 8.15 2aw4X1 GLU 13 HA -0.01 0.07 0.58 -0.75 4.29 4.19 2aw4X1 GLU 13 HB2 -0.00 0.01 0.12 -0.04 2.09 2.17 2aw4X1 GLU 13 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 2aw4X1 GLU 13 HG2 -0.00 0.15 -0.81 -0.04 2.34 1.63 2aw4X1 GLU 13 HG3 -0.00 -0.02 -0.09 -0.04 2.34 2.18 2aw4X1 LEU 14 H -0.01 0.17 0.02 -0.55 8.37 8.01 2aw4X1 LEU 14 HA -0.01 0.15 0.60 -0.75 4.35 4.34 2aw4X1 LEU 14 HB2 -0.01 0.01 -0.01 -0.04 1.64 1.60 2aw4X1 LEU 14 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 2aw4X1 LEU 14 HG -0.00 0.01 -0.05 -0.04 1.64 1.55 2aw4X1 LEU 14 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 2aw4X1 LEU 14 HD23 -0.00 0.01 -0.23 -0.04 0.89 0.62 2aw4X1 ASN 15 H -0.01 0.03 -0.13 -0.55 8.53 7.88 2aw4X1 ASN 15 HA -0.01 -0.01 0.33 -0.75 4.76 4.32 2aw4X1 ASN 15 HB2 -0.01 0.05 -0.09 -0.04 2.88 2.78 2aw4X1 ASN 15 HB3 -0.01 0.03 0.09 -0.04 2.79 2.86 2aw4X1 ASN 15 HD21 -0.01 0.08 -0.02 -0.04 7.03 7.04 2aw4X1 ASN 15 HD22 -0.01 0.02 -0.09 -0.04 7.74 7.61 2aw4X1 THR 16 H -0.02 0.13 0.16 -0.55 8.28 8.01 2aw4X1 THR 16 HA -0.04 -0.12 0.38 -0.75 4.39 3.86 2aw4X1 THR 16 HB -0.03 0.02 0.06 -0.04 4.32 4.34 2aw4X1 THR 16 HG23 -0.02 0.02 -0.32 -0.04 1.22 0.87 2aw4X1 GLU 17 H -0.02 0.17 -0.52 -0.55 8.60 7.69 2aw4X1 GLU 17 HA -0.02 0.14 0.56 -0.75 4.29 4.22 2aw4X1 GLU 17 HB2 -0.01 0.68 0.15 -0.04 2.09 2.87 2aw4X1 GLU 17 HB3 -0.01 -0.13 -0.03 -0.04 1.99 1.78 2aw4X1 GLU 17 HG2 -0.01 -0.09 0.05 -0.04 2.34 2.25 2aw4X1 GLU 17 HG3 -0.01 -0.07 0.09 -0.04 2.34 2.31 2aw4X1 LEU 18 H -0.02 -0.06 -0.10 -0.55 8.37 7.64 2aw4X1 LEU 18 HA -0.02 0.20 0.55 -0.75 4.35 4.33 2aw4X1 LEU 18 HB2 -0.03 -0.11 0.13 -0.04 1.64 1.59 2aw4X1 LEU 18 HB3 -0.02 0.07 0.02 -0.04 1.64 1.68 2aw4X1 LEU 18 HG -0.01 0.03 -0.01 -0.04 1.64 1.61 2aw4X1 LEU 18 HD13 -0.02 -0.03 0.07 -0.04 0.93 0.91 2aw4X1 LEU 18 HD23 -0.01 0.03 -0.00 -0.04 0.89 0.87 2aw4X1 LEU 19 H -0.06 0.07 0.02 -0.55 8.37 7.85 2aw4X1 LEU 19 HA -0.14 0.07 0.33 -0.75 4.35 3.86 2aw4X1 LEU 19 HB2 -0.10 -0.06 0.12 -0.04 1.64 1.57 2aw4X1 LEU 19 HB3 -0.19 0.10 -0.04 -0.04 1.64 1.46 2aw4X1 LEU 19 HG -0.15 0.02 0.04 -0.04 1.64 1.51 2aw4X1 LEU 19 HD13 -0.06 -0.02 0.07 -0.04 0.93 0.88 2aw4X1 LEU 19 HD23 -0.17 0.03 0.01 -0.04 0.89 0.71 2aw4X1 ASN 20 H -0.06 0.23 -0.29 -0.55 8.53 7.87 2aw4X1 ASN 20 HA -0.06 0.04 0.37 -0.75 4.76 4.36 2aw4X1 ASN 20 HB2 -0.04 0.15 0.16 -0.04 2.88 3.11 2aw4X1 ASN 20 HB3 -0.02 0.06 -0.01 -0.04 2.79 2.77 2aw4X1 ASN 20 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 2aw4X1 ASN 20 HD22 -0.01 0.01 -0.15 -0.04 7.74 7.55 2aw4X1 LEU 21 H -0.03 0.29 -0.61 -0.55 8.37 7.47 2aw4X1 LEU 21 HA -0.00 0.10 0.69 -0.75 4.35 4.38 2aw4X1 LEU 21 HB2 -0.01 0.24 0.15 -0.04 1.64 1.98 2aw4X1 LEU 21 HB3 -0.00 -0.03 0.11 -0.04 1.64 1.68 2aw4X1 LEU 21 HG 0.01 -0.12 0.14 -0.04 1.64 1.63 2aw4X1 LEU 21 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 2aw4X1 LEU 21 HD23 0.00 0.00 0.07 -0.04 0.89 0.92 2aw4X1 LEU 22 H -0.05 0.63 -0.38 -0.55 8.37 8.03 2aw4X1 LEU 22 HA 0.03 -0.03 0.35 -0.75 4.35 3.95 2aw4X1 LEU 22 HB2 -0.16 0.42 0.27 -0.04 1.64 2.13 2aw4X1 LEU 22 HB3 -0.01 -0.07 -0.02 -0.04 1.64 1.51 2aw4X1 LEU 22 HG -0.04 -0.02 -0.13 -0.04 1.64 1.41 2aw4X1 LEU 22 HD13 -0.17 0.00 -0.01 -0.04 0.93 0.71 2aw4X1 LEU 22 HD23 0.11 -0.02 0.02 -0.04 0.89 0.96 2aw4X1 ARG 23 H 0.04 0.25 -0.69 -0.55 8.46 7.50 2aw4X1 ARG 23 HA 0.13 0.02 0.30 -0.75 4.34 4.03 2aw4X1 ARG 23 HB2 0.04 0.14 0.10 -0.04 1.90 2.13 2aw4X1 ARG 23 HB3 0.04 -0.01 0.03 -0.04 1.80 1.82 2aw4X1 ARG 23 HG2 0.03 0.02 0.01 -0.04 1.67 1.70 2aw4X1 ARG 23 HG3 0.05 -0.12 0.03 -0.04 1.67 1.59 2aw4X1 ARG 23 HD2 0.04 0.08 0.07 -0.04 3.22 3.37 2aw4X1 ARG 23 HD3 0.03 0.01 0.05 -0.04 3.22 3.27 2aw4X1 GLU 24 H 0.05 0.20 -0.37 -0.55 8.60 7.94 2aw4X1 GLU 24 HA 0.04 0.02 0.47 -0.75 4.29 4.07 2aw4X1 GLU 24 HB2 0.05 0.03 0.06 -0.04 2.09 2.18 2aw4X1 GLU 24 HB3 0.04 0.06 0.08 -0.04 1.99 2.13 2aw4X1 GLU 24 HG2 0.05 0.05 0.11 -0.04 2.34 2.51 2aw4X1 GLU 24 HG3 0.04 -0.09 0.12 -0.04 2.34 2.37 2aw4X1 GLN 25 H 0.06 0.03 0.06 -0.55 8.47 8.08 2aw4X1 GLN 25 HA 0.05 0.05 0.31 -0.75 4.36 4.01 2aw4X1 GLN 25 HB2 0.05 -0.08 0.12 -0.04 2.15 2.21 2aw4X1 GLN 25 HB3 0.09 -0.05 0.11 -0.04 2.02 2.12 2aw4X1 GLN 25 HG2 0.07 0.11 -0.21 -0.04 2.40 2.33 2aw4X1 GLN 25 HG3 0.04 -0.01 0.00 -0.04 2.39 2.39 2aw4X1 GLN 25 HE21 0.08 -0.04 -0.06 -0.04 6.97 6.91 2aw4X1 GLN 25 HE22 0.13 0.07 -0.14 -0.04 7.69 7.70 2aw4X1 PHE 26 H 0.21 0.40 -0.20 -0.55 8.34 8.21 2aw4X1 PHE 26 HA 0.00 -0.00 0.34 -0.75 4.62 4.20 2aw4X1 PHE 26 HB2 0.00 -0.13 -0.02 -0.04 3.15 2.96 2aw4X1 PHE 26 HB3 0.00 -0.09 -0.26 -0.04 3.06 2.67 2aw4X1 PHE 26 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.13 2aw4X1 PHE 26 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.28 2aw4X1 PHE 26 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 2aw4X1 ASN 27 H 0.16 0.21 -0.19 -0.55 8.53 8.17 2aw4X1 ASN 27 HA -0.10 0.11 0.79 -0.75 4.76 4.80 2aw4X1 ASN 27 HB2 0.09 0.07 0.33 -0.04 2.88 3.33 2aw4X1 ASN 27 HB3 0.02 -0.05 0.18 -0.04 2.79 2.90 2aw4X1 ASN 27 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.97 2aw4X1 ASN 27 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 2aw4X1 LEU 28 H 0.04 0.18 0.25 -0.55 8.37 8.29 2aw4X1 LEU 28 HA 0.01 -0.01 0.29 -0.75 4.35 3.89 2aw4X1 LEU 28 HB2 0.03 -0.19 0.16 -0.04 1.64 1.60 2aw4X1 LEU 28 HB3 0.02 -0.02 0.17 -0.04 1.64 1.77 2aw4X1 LEU 28 HG 0.04 0.11 -0.08 -0.04 1.64 1.67 2aw4X1 LEU 28 HD13 0.02 -0.05 -0.08 -0.04 0.93 0.79 2aw4X1 LEU 28 HD23 0.02 0.03 0.15 -0.04 0.89 1.04 2aw4X1 ARG 29 H 0.03 0.70 -0.25 -0.55 8.46 8.39 2aw4X1 ARG 29 HA 0.02 -0.09 0.11 -0.75 4.34 3.63 2aw4X1 ARG 29 HB2 0.03 -0.25 -0.50 -0.04 1.90 1.14 2aw4X1 ARG 29 HB3 0.02 0.25 -0.12 -0.04 1.80 1.91 2aw4X1 ARG 29 HG2 0.02 0.08 0.11 -0.04 1.67 1.83 2aw4X1 ARG 29 HG3 0.03 -0.12 -0.03 -0.04 1.67 1.51 2aw4X1 ARG 29 HD2 0.02 -0.09 -0.00 -0.04 3.22 3.10 2aw4X1 ARG 29 HD3 0.03 -0.09 -0.01 -0.04 3.22 3.11 2aw4X1 MET 30 H -0.01 0.66 -0.59 -0.55 8.47 7.99 2aw4X1 MET 30 HA -0.02 -0.02 0.41 -0.75 4.52 4.13 2aw4X1 MET 30 HB2 -0.03 -0.12 0.07 -0.04 2.15 2.03 2aw4X1 MET 30 HB3 -0.05 0.06 0.12 -0.04 2.03 2.12 2aw4X1 MET 30 HG2 -0.02 0.41 -0.14 -0.04 2.63 2.84 2aw4X1 MET 30 HG3 -0.01 -0.33 0.17 -0.04 2.56 2.35 2aw4X1 MET 30 HE3 -0.01 -0.03 -0.11 -0.04 2.10 1.90 2aw4X1 GLN 31 H -0.01 0.21 0.09 -0.55 8.47 8.21 2aw4X1 GLN 31 HA -0.00 0.22 0.81 -0.75 4.36 4.63 2aw4X1 GLN 31 HB2 -0.01 -0.04 0.00 -0.04 2.15 2.07 2aw4X1 GLN 31 HB3 -0.00 -0.05 -0.00 -0.04 2.02 1.92 2aw4X1 GLN 31 HG2 -0.01 -0.04 -0.02 -0.04 2.40 2.29 2aw4X1 GLN 31 HG3 -0.00 -0.01 0.07 -0.04 2.39 2.41 2aw4X1 GLN 31 HE21 -0.02 0.04 -0.15 -0.04 6.97 6.80 2aw4X1 GLN 31 HE22 -0.02 -0.05 -0.15 -0.04 7.69 7.43 2aw4X1 ALA 32 H 0.00 0.15 0.07 -0.55 8.40 8.07 2aw4X1 ALA 32 HA 0.01 0.03 0.39 -0.75 4.34 4.01 2aw4X1 ALA 32 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.38 2aw4X1 ALA 33 H 0.00 0.18 0.26 -0.55 8.40 8.30 2aw4X1 ALA 33 HA -0.00 -0.08 0.36 -0.75 4.34 3.87 2aw4X1 ALA 33 HB3 0.00 0.01 0.22 -0.04 1.41 1.60 2aw4X1 SER 34 H 0.01 0.54 -0.20 -0.55 8.46 8.27 2aw4X1 SER 34 HA 0.02 0.06 0.66 -0.75 4.49 4.47 2aw4X1 SER 34 HB2 0.03 0.16 -0.36 -0.04 3.95 3.73 2aw4X1 SER 34 HB3 0.05 -0.01 0.08 -0.04 3.93 4.01 2aw4X1 GLY 35 H -0.00 0.15 -0.69 -0.55 8.43 7.34 2aw4X1 GLY 35 HA2 -0.02 -0.14 0.24 -0.51 4.01 3.58 2aw4X1 GLY 35 HA3 -0.04 0.44 0.41 -0.51 4.01 4.32 2aw4X1 GLN 36 H -0.02 0.00 0.02 -0.55 8.47 7.92 2aw4X1 GLN 36 HA -0.03 0.31 0.77 -0.75 4.36 4.66 2aw4X1 GLN 36 HB2 -0.01 0.04 -0.06 -0.04 2.15 2.08 2aw4X1 GLN 36 HB3 -0.01 0.15 -0.10 -0.04 2.02 2.02 2aw4X1 GLN 36 HG2 -0.01 0.05 -0.07 -0.04 2.40 2.34 2aw4X1 GLN 36 HG3 -0.01 -0.05 -0.07 -0.04 2.39 2.22 2aw4X1 GLN 36 HE21 -0.01 -0.11 0.04 -0.04 6.97 6.84 2aw4X1 GLN 36 HE22 -0.01 0.12 -0.15 -0.04 7.69 7.61 2aw4X1 LEU 37 H -0.03 -0.17 -0.02 -0.55 8.37 7.61 2aw4X1 LEU 37 HA -0.04 0.28 0.80 -0.75 4.35 4.63 2aw4X1 LEU 37 HB2 -0.02 -0.09 0.04 -0.04 1.64 1.53 2aw4X1 LEU 37 HB3 -0.02 0.07 -0.02 -0.04 1.64 1.63 2aw4X1 LEU 37 HG -0.01 -0.16 -0.58 -0.04 1.64 0.84 2aw4X1 LEU 37 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 2aw4X1 LEU 37 HD23 -0.01 0.08 0.00 -0.04 0.89 0.92 2aw4X1 GLN 38 H -0.02 0.00 0.10 -0.55 8.47 8.00 2aw4X1 GLN 38 HA -0.02 0.14 0.39 -0.75 4.36 4.12 2aw4X1 GLN 38 HB2 -0.01 0.08 0.04 -0.04 2.15 2.21 2aw4X1 GLN 38 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.08 2aw4X1 GLN 38 HG2 -0.02 0.11 -0.06 -0.04 2.40 2.39 2aw4X1 GLN 38 HG3 -0.01 0.07 0.01 -0.04 2.39 2.41 2aw4X1 GLN 38 HE21 -0.01 -0.13 0.07 -0.04 6.97 6.85 2aw4X1 GLN 38 HE22 -0.02 0.19 0.03 -0.04 7.69 7.86 2aw4X1 GLN 39 H -0.04 -0.06 -0.29 -0.55 8.47 7.54 2aw4X1 GLN 39 HA -0.05 0.16 0.48 -0.75 4.36 4.20 2aw4X1 GLN 39 HB2 -0.02 -0.11 -0.00 -0.04 2.15 1.98 2aw4X1 GLN 39 HB3 -0.02 0.06 0.02 -0.04 2.02 2.04 2aw4X1 GLN 39 HG2 -0.01 -0.02 -0.02 -0.04 2.40 2.31 2aw4X1 GLN 39 HG3 -0.02 0.19 0.12 -0.04 2.39 2.64 2aw4X1 GLN 39 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 2aw4X1 GLN 39 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.61 2aw4X1 SER 40 H -0.14 0.17 -0.21 -0.55 8.46 7.74 2aw4X1 SER 40 HA -0.12 0.17 0.60 -0.75 4.49 4.39 2aw4X1 SER 40 HB2 -0.25 -0.04 -0.17 -0.04 3.95 3.45 2aw4X1 SER 40 HB3 -0.69 -0.10 0.14 -0.04 3.93 3.24 2aw4X1 HIS 41 H -1.12 0.11 0.10 -0.55 8.41 6.95 2aw4X1 HIS 41 HA 0.01 -0.04 0.39 -0.75 4.63 4.23 2aw4X1 HIS 41 HB2 0.00 0.01 0.01 -0.04 3.26 3.24 2aw4X1 HIS 41 HB3 0.01 -0.07 0.05 -0.04 3.20 3.14 2aw4X1 HIS 41 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 2aw4X1 HIS 41 HE1 0.00 0.06 0.04 -0.04 7.75 7.80 2aw4X1 LEU 42 H 0.07 -0.02 0.23 -0.55 8.37 8.10 2aw4X1 LEU 42 HA 0.03 0.28 0.86 -0.75 4.35 4.77 2aw4X1 LEU 42 HB2 0.03 -0.02 0.17 -0.04 1.64 1.78 2aw4X1 LEU 42 HB3 0.02 -0.09 -0.02 -0.04 1.64 1.51 2aw4X1 LEU 42 HG 0.01 0.04 -0.06 -0.04 1.64 1.59 2aw4X1 LEU 42 HD13 0.00 0.12 -0.09 -0.04 0.93 0.93 2aw4X1 LEU 42 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.83 2aw4X1 LEU 43 H 0.05 0.13 0.18 -0.55 8.37 8.18 2aw4X1 LEU 43 HA 0.02 0.03 0.35 -0.75 4.35 4.00 2aw4X1 LEU 43 HB2 0.03 -0.03 0.15 -0.04 1.64 1.75 2aw4X1 LEU 43 HB3 0.02 0.10 -0.01 -0.04 1.64 1.71 2aw4X1 LEU 43 HG 0.03 -0.01 0.15 -0.04 1.64 1.77 2aw4X1 LEU 43 HD13 0.04 -0.02 0.09 -0.04 0.93 1.01 2aw4X1 LEU 43 HD23 0.03 0.02 0.03 -0.04 0.89 0.93 2aw4X1 LYS 44 H 0.03 0.15 -0.08 -0.55 8.42 7.96 2aw4X1 LYS 44 HA 0.01 0.10 0.56 -0.75 4.32 4.23 2aw4X1 LYS 44 HB2 0.00 -0.04 0.07 -0.04 1.87 1.86 2aw4X1 LYS 44 HB3 0.01 0.08 -0.07 -0.04 1.79 1.76 2aw4X1 LYS 44 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 2aw4X1 LYS 44 HG3 -0.01 0.04 0.02 -0.04 1.46 1.47 2aw4X1 LYS 44 HD2 0.01 -0.03 0.17 -0.04 1.69 1.80 2aw4X1 LYS 44 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 2aw4X1 LYS 44 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2aw4X1 LYS 44 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2aw4X1 GLN 45 H 0.04 0.17 -0.51 -0.55 8.47 7.62 2aw4X1 GLN 45 HA 0.02 0.16 0.66 -0.75 4.36 4.44 2aw4X1 GLN 45 HB2 0.04 0.05 0.04 -0.04 2.15 2.24 2aw4X1 GLN 45 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 2aw4X1 GLN 45 HG2 0.07 0.08 -0.03 -0.04 2.40 2.47 2aw4X1 GLN 45 HG3 0.05 0.00 -0.10 -0.04 2.39 2.30 2aw4X1 GLN 45 HE21 0.10 -0.09 -0.12 -0.04 6.97 6.82 2aw4X1 GLN 45 HE22 0.11 0.07 -0.09 -0.04 7.69 7.74 2aw4X1 VAL 46 H 0.02 0.17 -0.20 -0.55 8.24 7.68 2aw4X1 VAL 46 HA 0.01 0.09 0.44 -0.75 4.13 3.91 2aw4X1 VAL 46 HB 0.01 0.23 -0.27 -0.04 2.12 2.05 2aw4X1 VAL 46 HG13 0.01 0.01 -0.12 -0.04 0.97 0.82 2aw4X1 VAL 46 HG23 0.01 -0.02 -0.00 -0.04 0.95 0.90 2aw4X1 ARG 47 H 0.02 0.26 -0.01 -0.55 8.46 8.17 2aw4X1 ARG 47 HA 0.01 0.10 0.51 -0.75 4.34 4.20 2aw4X1 ARG 47 HB2 0.01 0.00 0.06 -0.04 1.90 1.94 2aw4X1 ARG 47 HB3 0.02 -0.06 0.09 -0.04 1.80 1.80 2aw4X1 ARG 47 HG2 0.01 -0.05 0.24 -0.04 1.67 1.82 2aw4X1 ARG 47 HG3 0.01 0.06 0.11 -0.04 1.67 1.81 2aw4X1 ARG 47 HD2 0.01 0.10 0.07 -0.04 3.22 3.36 2aw4X1 ARG 47 HD3 0.02 -0.10 0.06 -0.04 3.22 3.16 2aw4X1 ARG 48 H 0.01 0.09 -0.65 -0.55 8.46 7.35 2aw4X1 ARG 48 HA 0.01 0.07 0.53 -0.75 4.34 4.19 2aw4X1 ARG 48 HB2 0.01 -0.03 0.12 -0.04 1.90 1.95 2aw4X1 ARG 48 HB3 0.01 0.09 0.19 -0.04 1.80 2.05 2aw4X1 ARG 48 HG2 0.01 -0.00 -0.24 -0.04 1.67 1.40 2aw4X1 ARG 48 HG3 0.00 -0.08 -0.23 -0.04 1.67 1.32 2aw4X1 ARG 48 HD2 0.01 0.28 0.00 -0.04 3.22 3.47 2aw4X1 ARG 48 HD3 0.01 0.01 -0.07 -0.04 3.22 3.12 2aw4X1 ASP 49 H 0.01 0.35 -0.36 -0.55 8.40 7.85 2aw4X1 ASP 49 HA 0.00 0.04 0.40 -0.75 4.63 4.32 2aw4X1 ASP 49 HB2 0.00 -0.06 0.10 -0.04 2.71 2.71 2aw4X1 ASP 49 HB3 0.00 0.07 0.15 -0.04 2.70 2.89 2aw4X1 VAL 50 H 0.00 0.27 -0.75 -0.55 8.24 7.21 2aw4X1 VAL 50 HA -0.00 0.02 0.26 -0.75 4.13 3.66 2aw4X1 VAL 50 HB 0.00 0.04 -0.07 -0.04 2.12 2.05 2aw4X1 VAL 50 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.93 2aw4X1 VAL 50 HG23 0.00 0.00 0.06 -0.04 0.95 0.97 2aw4X1 ALA 51 H 0.00 0.28 -0.50 -0.55 8.40 7.63 2aw4X1 ALA 51 HA -0.00 0.07 0.44 -0.75 4.34 4.10 2aw4X1 ALA 51 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2aw4X1 ARG 52 H 0.00 0.11 -0.02 -0.55 8.46 8.01 2aw4X1 ARG 52 HA 0.00 0.03 0.32 -0.75 4.34 3.94 2aw4X1 ARG 52 HB2 0.00 0.13 0.19 -0.04 1.90 2.19 2aw4X1 ARG 52 HB3 0.00 0.00 -0.06 -0.04 1.80 1.70 2aw4X1 ARG 52 HG2 0.00 0.03 0.05 -0.04 1.67 1.71 2aw4X1 ARG 52 HG3 0.00 -0.01 0.07 -0.04 1.67 1.69 2aw4X1 ARG 52 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.11 2aw4X1 ARG 52 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 2aw4X1 VAL 53 H -0.00 0.33 -0.33 -0.55 8.24 7.69 2aw4X1 VAL 53 HA -0.00 0.04 0.36 -0.75 4.13 3.77 2aw4X1 VAL 53 HB -0.00 0.02 0.01 -0.04 2.12 2.11 2aw4X1 VAL 53 HG13 -0.00 -0.00 -0.02 -0.04 0.97 0.90 2aw4X1 VAL 53 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.88 2aw4X1 LYS 54 H -0.00 0.50 0.05 -0.55 8.42 8.40 2aw4X1 LYS 54 HA -0.00 -0.03 0.38 -0.75 4.32 3.92 2aw4X1 LYS 54 HB2 -0.00 -0.06 0.12 -0.04 1.87 1.89 2aw4X1 LYS 54 HB3 -0.00 0.11 0.15 -0.04 1.79 2.01 2aw4X1 LYS 54 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.37 2aw4X1 LYS 54 HG3 -0.00 0.03 -0.21 -0.04 1.46 1.25 2aw4X1 LYS 54 HD2 -0.00 -0.02 0.07 -0.04 1.69 1.70 2aw4X1 LYS 54 HD3 -0.00 -0.05 0.03 -0.04 1.68 1.61 2aw4X1 LYS 54 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 2aw4X1 LYS 54 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2aw4X1 THR 55 H -0.00 0.87 -0.36 -0.55 8.28 8.25 2aw4X1 THR 55 HA -0.00 0.01 0.39 -0.75 4.39 4.04 2aw4X1 THR 55 HB -0.00 0.11 0.07 -0.04 4.32 4.46 2aw4X1 THR 55 HG23 -0.00 -0.02 -0.11 -0.04 1.22 1.05 2aw4X1 LEU 56 H -0.00 0.65 0.01 -0.55 8.37 8.48 2aw4X1 LEU 56 HA -0.00 0.00 0.35 -0.75 4.35 3.95 2aw4X1 LEU 56 HB2 -0.00 0.09 0.16 -0.04 1.64 1.85 2aw4X1 LEU 56 HB3 -0.00 0.03 0.13 -0.04 1.64 1.75 2aw4X1 LEU 56 HG -0.00 -0.03 -0.16 -0.04 1.64 1.40 2aw4X1 LEU 56 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.90 2aw4X1 LEU 56 HD23 -0.00 -0.01 -0.21 -0.04 0.89 0.63 2aw4X1 LEU 57 H -0.00 0.59 -0.05 -0.55 8.37 8.36 2aw4X1 LEU 57 HA -0.00 0.02 0.31 -0.75 4.35 3.93 2aw4X1 LEU 57 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 2aw4X1 LEU 57 HB3 -0.00 0.09 -0.01 -0.04 1.64 1.69 2aw4X1 LEU 57 HG -0.00 0.06 -0.08 -0.04 1.64 1.58 2aw4X1 LEU 57 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 2aw4X1 LEU 57 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.77 2aw4X1 ASN 58 H -0.00 0.43 -0.51 -0.55 8.53 7.90 2aw4X1 ASN 58 HA -0.00 -0.04 0.36 -0.75 4.76 4.33 2aw4X1 ASN 58 HB2 -0.00 0.14 0.18 -0.04 2.88 3.16 2aw4X1 ASN 58 HB3 -0.00 0.15 0.13 -0.04 2.79 3.03 2aw4X1 ASN 58 HD21 -0.00 -0.06 0.04 -0.04 7.03 6.96 2aw4X1 ASN 58 HD22 -0.00 0.05 0.15 -0.04 7.74 7.90 2aw4X1 GLU 59 H -0.00 0.43 -0.25 -0.55 8.60 8.23 2aw4X1 GLU 59 HA -0.00 0.03 0.66 -0.75 4.29 4.23 2aw4X1 GLU 59 HB2 -0.00 0.09 0.21 -0.04 2.09 2.35 2aw4X1 GLU 59 HB3 -0.00 -0.06 -0.01 -0.04 1.99 1.88 2aw4X1 GLU 59 HG2 -0.00 -0.06 -0.01 -0.04 2.34 2.23 2aw4X1 GLU 59 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.27 2aw4X1 LYS 60 H -0.00 0.74 0.03 -0.55 8.42 8.63 2aw4X1 LYS 60 HA -0.00 0.05 0.35 -0.75 4.32 3.96 2aw4X1 LYS 60 HB2 -0.00 -0.02 0.00 -0.04 1.87 1.81 2aw4X1 LYS 60 HB3 -0.00 0.02 0.10 -0.04 1.79 1.87 2aw4X1 LYS 60 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 2aw4X1 LYS 60 HG3 -0.00 0.01 -0.01 -0.04 1.46 1.41 2aw4X1 LYS 60 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 2aw4X1 LYS 60 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.64 2aw4X1 LYS 60 HE2 -0.00 -0.02 -0.29 -0.04 2.99 2.63 2aw4X1 LYS 60 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.90 2aw4X1 ALA 61 H -0.00 0.51 -1.17 -0.55 8.40 7.19 2aw4X1 ALA 61 HA -0.00 0.07 0.50 -0.75 4.34 4.16 2aw4X1 ALA 61 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 2aw4X1 GLY 62 H -0.00 0.26 0.02 -0.55 8.43 8.16 2aw4X1 GLY 62 HA2 -0.00 0.04 0.58 -0.51 4.01 4.13 2aw4X1 GLY 62 HA3 -0.00 0.00 0.37 -0.51 4.01 3.87 2aw4X1 ALA 63 H -0.00 0.43 -0.02 -0.55 8.40 8.26 2aw4X1 ALA 63 HA -0.00 0.18 0.58 -0.75 4.34 4.34 2aw4X1 ALA 63 HB3 -0.00 0.05 -0.02 -0.04 1.41 1.39