============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 10 1.000 -5.496 -3.469 -1.400 -99.200 -91.000 TYR 18 0.840 -7.858 -5.045 -5.376 -99.200 -91.000 TYR 41 0.840 -1.610 4.444 8.345 -99.200 -91.000 TYR 53 0.840 -0.741 9.976 2.643 -99.200 -91.000 PHE 63 1.000 6.600 2.128 -1.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cw1A8 MET 1 HA -0.01 -0.07 0.18 -0.75 4.52 3.86 2cw1A8 MET 1 HB2 -0.05 -0.01 -0.01 -0.04 2.15 2.05 2cw1A8 MET 1 HB3 0.02 -0.06 -0.06 -0.04 2.03 1.89 2cw1A8 MET 1 HG2 -0.03 0.01 0.02 -0.04 2.63 2.59 2cw1A8 MET 1 HG3 0.01 0.03 0.00 -0.04 2.56 2.56 2cw1A8 MET 1 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 2cw1A8 ARG 2 H 0.03 0.13 -0.04 -0.55 8.46 8.03 2cw1A8 ARG 2 HA 0.26 0.25 0.83 -0.75 4.34 4.92 2cw1A8 ARG 2 HB2 0.14 -0.01 0.15 -0.04 1.90 2.14 2cw1A8 ARG 2 HB3 0.06 0.06 -0.06 -0.04 1.80 1.82 2cw1A8 ARG 2 HG2 0.02 -0.02 0.04 -0.04 1.67 1.67 2cw1A8 ARG 2 HG3 0.03 -0.01 0.10 -0.04 1.67 1.75 2cw1A8 ARG 2 HD2 0.02 0.02 -0.00 -0.04 3.22 3.22 2cw1A8 ARG 2 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 2cw1A8 LYS 3 H 0.18 0.22 -0.35 -0.55 8.42 7.92 2cw1A8 LYS 3 HA -0.05 0.15 0.73 -0.75 4.32 4.40 2cw1A8 LYS 3 HB2 0.01 -0.02 -0.01 -0.04 1.87 1.81 2cw1A8 LYS 3 HB3 0.04 0.00 0.02 -0.04 1.79 1.81 2cw1A8 LYS 3 HG2 -0.09 -0.09 -0.08 -0.04 1.46 1.15 2cw1A8 LYS 3 HG3 -0.06 -0.00 -0.03 -0.04 1.46 1.33 2cw1A8 LYS 3 HD2 -0.02 -0.05 0.04 -0.04 1.69 1.61 2cw1A8 LYS 3 HD3 -0.04 0.45 0.20 -0.04 1.68 2.25 2cw1A8 LYS 3 HE2 -0.13 -0.04 0.01 -0.04 2.99 2.79 2cw1A8 LYS 3 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.84 2cw1A8 LYS 4 H -0.25 0.32 0.03 -0.55 8.42 7.96 2cw1A8 LYS 4 HA -0.70 0.44 1.10 -0.75 4.32 4.41 2cw1A8 LYS 4 HB2 -0.59 -0.04 -0.00 -0.04 1.87 1.19 2cw1A8 LYS 4 HB3 -2.09 -0.00 -0.11 -0.04 1.79 -0.45 2cw1A8 LYS 4 HG2 -0.22 -0.04 0.21 -0.04 1.46 1.37 2cw1A8 LYS 4 HG3 -0.20 -0.01 0.03 -0.04 1.46 1.23 2cw1A8 LYS 4 HD2 -0.04 -0.03 -0.09 -0.04 1.69 1.48 2cw1A8 LYS 4 HD3 -0.19 0.03 0.05 -0.04 1.68 1.53 2cw1A8 LYS 4 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.93 2cw1A8 LYS 4 HE3 0.01 0.08 0.10 -0.04 2.99 3.13 2cw1A8 LEU 5 H -0.22 0.31 0.15 -0.55 8.37 8.06 2cw1A8 LEU 5 HA -0.11 0.15 0.90 -0.75 4.35 4.53 2cw1A8 LEU 5 HB2 -0.21 0.00 0.04 -0.04 1.64 1.43 2cw1A8 LEU 5 HB3 -0.11 -0.03 -0.17 -0.04 1.64 1.29 2cw1A8 LEU 5 HG -0.15 -0.02 -0.25 -0.04 1.64 1.19 2cw1A8 LEU 5 HD13 -0.29 0.01 -0.06 -0.04 0.93 0.55 2cw1A8 LEU 5 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 2cw1A8 ASP 6 H -0.05 0.21 0.10 -0.55 8.40 8.11 2cw1A8 ASP 6 HA -0.04 0.14 0.37 -0.75 4.63 4.35 2cw1A8 ASP 6 HB2 -0.00 -0.07 0.23 -0.04 2.71 2.83 2cw1A8 ASP 6 HB3 -0.01 0.01 0.12 -0.04 2.70 2.78 2cw1A8 LEU 7 H -0.01 0.31 0.31 -0.55 8.37 8.43 2cw1A8 LEU 7 HA 0.12 0.04 0.29 -0.75 4.35 4.04 2cw1A8 LEU 7 HB2 -0.00 0.10 0.12 -0.04 1.64 1.82 2cw1A8 LEU 7 HB3 -0.01 0.09 0.02 -0.04 1.64 1.70 2cw1A8 LEU 7 HG -0.02 0.01 -0.11 -0.04 1.64 1.48 2cw1A8 LEU 7 HD13 -0.02 -0.02 -0.35 -0.04 0.93 0.50 2cw1A8 LEU 7 HD23 0.07 -0.02 0.00 -0.04 0.89 0.90 2cw1A8 LYS 8 H 0.01 0.09 -0.55 -0.55 8.42 7.41 2cw1A8 LYS 8 HA -0.00 0.04 0.39 -0.75 4.32 3.99 2cw1A8 LYS 8 HB2 -0.00 0.13 0.09 -0.04 1.87 2.04 2cw1A8 LYS 8 HB3 0.00 -0.07 0.08 -0.04 1.79 1.76 2cw1A8 LYS 8 HG2 0.00 -0.01 -0.24 -0.04 1.46 1.17 2cw1A8 LYS 8 HG3 -0.00 -0.02 -0.00 -0.04 1.46 1.39 2cw1A8 LYS 8 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 2cw1A8 LYS 8 HD3 -0.00 0.11 -0.00 -0.04 1.68 1.74 2cw1A8 LYS 8 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.90 2cw1A8 LYS 8 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 2cw1A8 LYS 9 H 0.02 0.15 -0.01 -0.55 8.42 8.02 2cw1A8 LYS 9 HA 0.03 0.05 0.34 -0.75 4.32 3.99 2cw1A8 LYS 9 HB2 0.03 0.03 0.03 -0.04 1.87 1.92 2cw1A8 LYS 9 HB3 0.02 -0.03 0.13 -0.04 1.79 1.87 2cw1A8 LYS 9 HG2 0.01 -0.17 0.10 -0.04 1.46 1.36 2cw1A8 LYS 9 HG3 0.08 -0.00 -0.13 -0.04 1.46 1.37 2cw1A8 LYS 9 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2cw1A8 LYS 9 HD3 -0.00 -0.05 -0.07 -0.04 1.68 1.51 2cw1A8 LYS 9 HE2 0.12 -0.00 -0.41 -0.04 2.99 2.65 2cw1A8 LYS 9 HE3 0.06 0.01 -0.23 -0.04 2.99 2.79 2cw1A8 PHE 10 H 0.14 0.49 -0.44 -0.55 8.34 7.98 2cw1A8 PHE 10 HA -0.02 0.08 0.35 -0.75 4.62 4.27 2cw1A8 PHE 10 HB2 -0.07 -0.03 -0.14 -0.04 3.15 2.87 2cw1A8 PHE 10 HB3 -0.08 0.06 -0.03 -0.04 3.06 2.96 2cw1A8 PHE 10 HD2 -0.10 0.01 -0.02 -0.04 7.28 7.12 2cw1A8 PHE 10 HE2 -0.35 0.03 -0.03 -0.04 7.38 6.99 2cw1A8 PHE 10 HZ -0.57 0.05 -0.08 -0.04 7.32 6.68 2cw1A8 VAL 11 H -0.02 0.70 -0.12 -0.55 8.24 8.25 2cw1A8 VAL 11 HA -0.32 -0.04 0.37 -0.75 4.13 3.38 2cw1A8 VAL 11 HB -0.05 0.17 0.12 -0.04 2.12 2.31 2cw1A8 VAL 11 HG13 -0.07 -0.05 -0.31 -0.04 0.97 0.49 2cw1A8 VAL 11 HG23 -0.12 0.03 -0.04 -0.04 0.95 0.77 2cw1A8 GLU 12 H -0.01 0.81 -0.12 -0.55 8.60 8.74 2cw1A8 GLU 12 HA -0.01 -0.02 0.24 -0.75 4.29 3.74 2cw1A8 GLU 12 HB2 0.02 0.12 0.09 -0.04 2.09 2.28 2cw1A8 GLU 12 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.93 2cw1A8 GLU 12 HG2 -0.00 -0.06 -0.02 -0.04 2.34 2.22 2cw1A8 GLU 12 HG3 0.00 0.24 -0.10 -0.04 2.34 2.44 2cw1A8 ASP 13 H 0.02 0.21 -1.05 -0.55 8.40 7.02 2cw1A8 ASP 13 HA 0.06 0.02 0.33 -0.75 4.63 4.29 2cw1A8 ASP 13 HB2 0.18 0.05 0.10 -0.04 2.71 3.00 2cw1A8 ASP 13 HB3 0.20 0.00 0.06 -0.04 2.70 2.92 2cw1A8 LYS 14 H 0.01 0.43 -0.35 -0.55 8.42 7.96 2cw1A8 LYS 14 HA -0.00 0.12 0.51 -0.75 4.32 4.19 2cw1A8 LYS 14 HB2 -0.02 -0.05 0.06 -0.04 1.87 1.82 2cw1A8 LYS 14 HB3 -0.03 0.18 -0.11 -0.04 1.79 1.79 2cw1A8 LYS 14 HG2 -0.02 0.03 -0.04 -0.04 1.46 1.39 2cw1A8 LYS 14 HG3 0.11 -0.06 0.12 -0.04 1.46 1.59 2cw1A8 LYS 14 HD2 0.09 -0.32 0.18 -0.04 1.69 1.60 2cw1A8 LYS 14 HD3 0.01 0.08 -0.19 -0.04 1.68 1.54 2cw1A8 LYS 14 HE2 -0.04 0.06 -0.02 -0.04 2.99 2.94 2cw1A8 LYS 14 HE3 0.01 -0.08 -0.06 -0.04 2.99 2.82 2cw1A8 ASN 15 H -0.00 0.20 0.28 -0.55 8.53 8.46 2cw1A8 ASN 15 HA -0.03 0.12 0.31 -0.75 4.76 4.41 2cw1A8 ASN 15 HB2 -0.01 -0.11 0.21 -0.04 2.88 2.92 2cw1A8 ASN 15 HB3 -0.01 0.46 0.49 -0.04 2.79 3.69 2cw1A8 ASN 15 HD21 -0.01 -0.03 -0.07 -0.04 7.03 6.88 2cw1A8 ASN 15 HD22 -0.00 0.09 -0.06 -0.04 7.74 7.73 2cw1A8 GLN 16 H -0.03 0.25 0.13 -0.55 8.47 8.27 2cw1A8 GLN 16 HA -0.09 0.05 0.35 -0.75 4.36 3.92 2cw1A8 GLN 16 HB2 -0.02 0.02 0.01 -0.04 2.15 2.11 2cw1A8 GLN 16 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 2cw1A8 GLN 16 HG2 -0.01 0.05 0.03 -0.04 2.40 2.43 2cw1A8 GLN 16 HG3 -0.02 -0.01 0.15 -0.04 2.39 2.46 2cw1A8 GLN 16 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 2cw1A8 GLN 16 HE22 -0.01 0.05 0.01 -0.04 7.69 7.70 2cw1A8 GLU 17 H -0.01 0.05 -0.76 -0.55 8.60 7.32 2cw1A8 GLU 17 HA 0.00 0.10 0.39 -0.75 4.29 4.04 2cw1A8 GLU 17 HB2 0.00 -0.01 0.01 -0.04 2.09 2.06 2cw1A8 GLU 17 HB3 0.01 0.01 0.00 -0.04 1.99 1.98 2cw1A8 GLU 17 HG2 0.03 0.04 -0.21 -0.04 2.34 2.15 2cw1A8 GLU 17 HG3 0.01 0.00 -0.02 -0.04 2.34 2.30 2cw1A8 TYR 18 H 0.06 0.30 0.00 -0.55 8.29 8.10 2cw1A8 TYR 18 HA -0.05 0.11 0.39 -0.75 4.56 4.26 2cw1A8 TYR 18 HB2 -0.09 0.01 0.09 -0.04 3.06 3.04 2cw1A8 TYR 18 HB3 -0.21 0.04 0.16 -0.04 2.98 2.93 2cw1A8 TYR 18 HD2 -0.09 -0.01 0.01 -0.04 7.15 7.02 2cw1A8 TYR 18 HE2 0.14 0.03 -0.04 -0.04 6.85 6.94 2cw1A8 ALA 19 H -0.28 0.22 -0.17 -0.55 8.40 7.62 2cw1A8 ALA 19 HA -0.65 0.10 0.38 -0.75 4.34 3.41 2cw1A8 ALA 19 HB3 -0.47 0.01 -0.04 -0.04 1.41 0.86 2cw1A8 ALA 20 H -0.07 0.45 -0.26 -0.55 8.40 7.97 2cw1A8 ALA 20 HA 0.02 -0.04 0.37 -0.75 4.34 3.94 2cw1A8 ALA 20 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 2cw1A8 ARG 21 H 0.01 0.09 -0.76 -0.55 8.46 7.25 2cw1A8 ARG 21 HA 0.04 0.04 0.46 -0.75 4.34 4.13 2cw1A8 ARG 21 HB2 0.07 0.09 0.09 -0.04 1.90 2.12 2cw1A8 ARG 21 HB3 0.15 0.13 0.18 -0.04 1.80 2.22 2cw1A8 ARG 21 HG2 0.10 0.02 -0.20 -0.04 1.67 1.56 2cw1A8 ARG 21 HG3 0.06 -0.02 0.02 -0.04 1.67 1.68 2cw1A8 ARG 21 HD2 0.05 -0.05 -0.05 -0.04 3.22 3.13 2cw1A8 ARG 21 HD3 0.10 -0.04 -0.04 -0.04 3.22 3.20 2cw1A8 ALA 22 H 0.05 0.30 -0.13 -0.55 8.40 8.07 2cw1A8 ALA 22 HA 0.09 0.10 0.54 -0.75 4.34 4.32 2cw1A8 ALA 22 HB3 0.12 -0.00 0.06 -0.04 1.41 1.54 2cw1A8 LEU 23 H 0.09 0.39 0.04 -0.55 8.37 8.34 2cw1A8 LEU 23 HA 0.06 0.04 0.29 -0.75 4.35 3.98 2cw1A8 LEU 23 HB2 0.08 0.06 0.17 -0.04 1.64 1.91 2cw1A8 LEU 23 HB3 0.11 -0.08 0.07 -0.04 1.64 1.69 2cw1A8 LEU 23 HG 0.07 0.01 -0.05 -0.04 1.64 1.63 2cw1A8 LEU 23 HD13 0.22 0.04 0.04 -0.04 0.93 1.19 2cw1A8 LEU 23 HD23 0.08 -0.03 -0.05 -0.04 0.89 0.84 2cw1A8 GLY 24 H 0.07 0.05 -0.00 -0.55 8.43 8.00 2cw1A8 GLY 24 HA2 0.03 0.12 0.24 -0.51 4.01 3.89 2cw1A8 GLY 24 HA3 0.03 0.15 0.63 -0.51 4.01 4.31 2cw1A8 LEU 25 H 0.13 0.07 0.04 -0.55 8.37 8.06 2cw1A8 LEU 25 HA 0.03 -0.03 0.35 -0.75 4.35 3.95 2cw1A8 LEU 25 HB2 0.36 -0.09 0.10 -0.04 1.64 1.97 2cw1A8 LEU 25 HB3 0.54 0.10 0.09 -0.04 1.64 2.33 2cw1A8 LEU 25 HG 0.12 0.07 -0.32 -0.04 1.64 1.48 2cw1A8 LEU 25 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.83 2cw1A8 LEU 25 HD23 0.11 -0.00 -0.03 -0.04 0.89 0.92 2cw1A8 SER 26 H 0.05 0.06 0.19 -0.55 8.46 8.21 2cw1A8 SER 26 HA 0.03 0.28 0.61 -0.75 4.49 4.66 2cw1A8 SER 26 HB2 0.03 -0.04 0.14 -0.04 3.95 4.04 2cw1A8 SER 26 HB3 0.02 -0.11 0.15 -0.04 3.93 3.95 2cw1A8 GLN 27 H 0.02 0.26 0.19 -0.55 8.47 8.39 2cw1A8 GLN 27 HA 0.02 0.12 0.41 -0.75 4.36 4.15 2cw1A8 GLN 27 HB2 0.01 0.03 0.17 -0.04 2.15 2.32 2cw1A8 GLN 27 HB3 0.01 0.03 -0.02 -0.04 2.02 2.00 2cw1A8 GLN 27 HG2 0.01 0.10 0.04 -0.04 2.40 2.50 2cw1A8 GLN 27 HG3 0.00 0.04 0.00 -0.04 2.39 2.40 2cw1A8 GLN 27 HE21 -0.01 -0.07 0.00 -0.04 6.97 6.85 2cw1A8 GLN 27 HE22 -0.00 0.05 -0.02 -0.04 7.69 7.68 2cw1A8 LYS 28 H 0.02 0.15 -0.15 -0.55 8.42 7.89 2cw1A8 LYS 28 HA 0.02 0.11 0.42 -0.75 4.32 4.11 2cw1A8 LYS 28 HB2 0.02 0.02 -0.01 -0.04 1.87 1.87 2cw1A8 LYS 28 HB3 0.02 0.07 0.07 -0.04 1.79 1.90 2cw1A8 LYS 28 HG2 0.01 -0.10 0.06 -0.04 1.46 1.40 2cw1A8 LYS 28 HG3 0.01 0.08 0.02 -0.04 1.46 1.53 2cw1A8 LYS 28 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 2cw1A8 LYS 28 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 2cw1A8 LYS 28 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2cw1A8 LYS 28 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 2cw1A8 LEU 29 H 0.06 0.22 -0.60 -0.55 8.37 7.50 2cw1A8 LEU 29 HA 0.08 0.15 0.61 -0.75 4.35 4.43 2cw1A8 LEU 29 HB2 0.17 0.18 0.11 -0.04 1.64 2.06 2cw1A8 LEU 29 HB3 0.32 0.02 0.05 -0.04 1.64 1.99 2cw1A8 LEU 29 HG 0.11 -0.01 0.07 -0.04 1.64 1.77 2cw1A8 LEU 29 HD13 0.12 0.02 -0.02 -0.04 0.93 1.02 2cw1A8 LEU 29 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.81 2cw1A8 ILE 30 H 0.05 0.35 -0.14 -0.55 8.25 7.95 2cw1A8 ILE 30 HA -0.01 0.06 0.42 -0.75 4.18 3.90 2cw1A8 ILE 30 HB 0.01 0.09 0.22 -0.04 1.89 2.17 2cw1A8 ILE 30 HG12 0.01 -0.02 -0.07 -0.04 1.49 1.37 2cw1A8 ILE 30 HG13 0.04 0.11 -0.14 -0.04 1.21 1.17 2cw1A8 ILE 30 HG23 -0.02 -0.01 -0.26 -0.04 0.93 0.60 2cw1A8 ILE 30 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.72 2cw1A8 GLU 31 H 0.01 0.70 0.03 -0.55 8.60 8.79 2cw1A8 GLU 31 HA -0.00 0.02 0.30 -0.75 4.29 3.85 2cw1A8 GLU 31 HB2 0.00 0.01 0.03 -0.04 2.09 2.10 2cw1A8 GLU 31 HB3 0.00 0.02 0.10 -0.04 1.99 2.08 2cw1A8 GLU 31 HG2 0.02 -0.10 0.06 -0.04 2.34 2.27 2cw1A8 GLU 31 HG3 0.01 0.07 -0.14 -0.04 2.34 2.24 2cw1A8 GLU 32 H 0.01 0.16 -0.92 -0.55 8.60 7.30 2cw1A8 GLU 32 HA 0.00 0.05 0.44 -0.75 4.29 4.04 2cw1A8 GLU 32 HB2 0.02 0.28 0.22 -0.04 2.09 2.56 2cw1A8 GLU 32 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 2cw1A8 GLU 32 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 2cw1A8 GLU 32 HG3 0.03 0.57 0.26 -0.04 2.34 3.16 2cw1A8 VAL 33 H -0.03 0.61 0.16 -0.55 8.24 8.43 2cw1A8 VAL 33 HA -0.05 -0.05 0.46 -0.75 4.13 3.73 2cw1A8 VAL 33 HB -0.07 0.02 0.07 -0.04 2.12 2.10 2cw1A8 VAL 33 HG13 -0.11 -0.04 0.08 -0.04 0.97 0.86 2cw1A8 VAL 33 HG23 -0.19 -0.01 0.07 -0.04 0.95 0.78 2cw1A8 LEU 34 H -0.02 0.56 -0.62 -0.55 8.37 7.75 2cw1A8 LEU 34 HA -0.02 0.02 0.65 -0.75 4.35 4.26 2cw1A8 LEU 34 HB2 -0.02 -0.09 -0.14 -0.04 1.64 1.35 2cw1A8 LEU 34 HB3 -0.01 0.08 -0.10 -0.04 1.64 1.57 2cw1A8 LEU 34 HG -0.01 0.10 -0.33 -0.04 1.64 1.36 2cw1A8 LEU 34 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2cw1A8 LEU 34 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.70 2cw1A8 LYS 35 H -0.01 0.43 -0.01 -0.55 8.42 8.28 2cw1A8 LYS 35 HA -0.01 0.05 0.56 -0.75 4.32 4.16 2cw1A8 LYS 35 HB2 -0.00 -0.07 0.10 -0.04 1.87 1.85 2cw1A8 LYS 35 HB3 -0.00 0.09 0.20 -0.04 1.79 2.03 2cw1A8 LYS 35 HG2 -0.00 0.16 0.44 -0.04 1.46 2.01 2cw1A8 LYS 35 HG3 -0.00 -0.01 -0.17 -0.04 1.46 1.24 2cw1A8 LYS 35 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 2cw1A8 LYS 35 HD3 0.00 -0.04 -0.12 -0.04 1.68 1.48 2cw1A8 LYS 35 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2cw1A8 LYS 35 HE3 0.01 -0.05 0.05 -0.04 2.99 2.95 2cw1A8 ARG 36 H -0.01 0.53 0.01 -0.55 8.46 8.44 2cw1A8 ARG 36 HA -0.00 0.12 0.64 -0.75 4.34 4.35 2cw1A8 ARG 36 HB2 -0.01 0.02 0.07 -0.04 1.90 1.94 2cw1A8 ARG 36 HB3 -0.01 -0.01 -0.11 -0.04 1.80 1.63 2cw1A8 ARG 36 HG2 -0.00 -0.00 -0.01 -0.04 1.67 1.61 2cw1A8 ARG 36 HG3 -0.00 -0.03 -0.06 -0.04 1.67 1.54 2cw1A8 ARG 36 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2cw1A8 ARG 36 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 2cw1A8 GLY 37 H -0.02 0.08 -0.19 -0.55 8.43 7.76 2cw1A8 GLY 37 HA2 -0.02 0.07 0.37 -0.51 4.01 3.92 2cw1A8 GLY 37 HA3 -0.01 0.11 0.61 -0.51 4.01 4.22 2cw1A8 LEU 38 H -0.03 0.09 0.19 -0.55 8.37 8.07 2cw1A8 LEU 38 HA -0.01 0.19 0.63 -0.75 4.35 4.41 2cw1A8 LEU 38 HB2 -0.07 -0.05 0.05 -0.04 1.64 1.53 2cw1A8 LEU 38 HB3 -0.03 0.11 0.08 -0.04 1.64 1.76 2cw1A8 LEU 38 HG -0.03 -0.11 -0.01 -0.04 1.64 1.45 2cw1A8 LEU 38 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 2cw1A8 LEU 38 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.75 2cw1A8 PRO 39 HA 0.04 0.01 0.37 -0.51 4.44 4.35 2cw1A8 PRO 39 HB2 0.13 -0.24 0.19 -0.04 2.28 2.32 2cw1A8 PRO 39 HB3 0.22 0.06 0.09 -0.04 2.02 2.35 2cw1A8 PRO 39 HG2 0.05 0.08 0.16 -0.04 2.03 2.27 2cw1A8 PRO 39 HG3 0.06 0.05 0.12 -0.04 2.03 2.22 2cw1A8 PRO 39 HD2 0.02 0.19 0.28 -0.04 3.68 4.12 2cw1A8 PRO 39 HD3 0.02 0.18 0.27 -0.04 3.65 4.08 2cw1A8 VAL 40 H -0.04 0.15 0.16 -0.55 8.24 7.96 2cw1A8 VAL 40 HA 0.09 0.16 0.82 -0.75 4.13 4.45 2cw1A8 VAL 40 HB -0.05 0.02 0.15 -0.04 2.12 2.20 2cw1A8 VAL 40 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 2cw1A8 VAL 40 HG23 -0.07 0.09 -0.16 -0.04 0.95 0.77 2cw1A8 TYR 41 H 0.26 0.23 -0.35 -0.55 8.29 7.88 2cw1A8 TYR 41 HA 0.00 0.39 1.12 -0.75 4.56 5.32 2cw1A8 TYR 41 HB2 0.15 0.09 0.13 -0.04 3.06 3.39 2cw1A8 TYR 41 HB3 0.07 -0.05 -0.11 -0.04 2.98 2.85 2cw1A8 TYR 41 HD2 0.00 -0.09 -0.39 -0.04 7.15 6.63 2cw1A8 TYR 41 HE2 -0.01 -0.05 -0.15 -0.04 6.85 6.60 2cw1A8 VAL 42 H -0.02 0.28 0.14 -0.55 8.24 8.09 2cw1A8 VAL 42 HA 0.06 0.54 1.20 -0.75 4.13 5.18 2cw1A8 VAL 42 HB -0.07 0.05 -0.04 -0.04 2.12 2.02 2cw1A8 VAL 42 HG13 -0.06 -0.04 -0.17 -0.04 0.97 0.66 2cw1A8 VAL 42 HG23 -0.25 -0.02 0.08 -0.04 0.95 0.72 2cw1A8 GLU 43 H 0.13 0.27 0.10 -0.55 8.60 8.56 2cw1A8 GLU 43 HA 0.05 0.14 0.90 -0.75 4.29 4.62 2cw1A8 GLU 43 HB2 0.14 -0.01 -0.04 -0.04 2.09 2.14 2cw1A8 GLU 43 HB3 0.27 -0.06 0.17 -0.04 1.99 2.32 2cw1A8 GLU 43 HG2 0.09 -0.01 -0.00 -0.04 2.34 2.37 2cw1A8 GLU 43 HG3 0.08 0.07 -0.17 -0.04 2.34 2.29 2cw1A8 THR 44 H 0.01 0.17 0.05 -0.55 8.28 7.96 2cw1A8 THR 44 HA 0.02 0.08 0.47 -0.75 4.39 4.21 2cw1A8 THR 44 HB 0.01 0.03 -0.17 -0.04 4.32 4.16 2cw1A8 THR 44 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.98 2cw1A8 ASN 45 H 0.02 0.43 0.16 -0.55 8.53 8.60 2cw1A8 ASN 45 HA 0.03 0.19 0.77 -0.75 4.76 4.99 2cw1A8 ASN 45 HB2 0.02 0.09 0.10 -0.04 2.88 3.05 2cw1A8 ASN 45 HB3 0.02 -0.21 0.30 -0.04 2.79 2.86 2cw1A8 ASN 45 HD21 0.02 -0.18 0.11 -0.04 7.03 6.93 2cw1A8 ASN 45 HD22 0.01 0.04 0.00 -0.04 7.74 7.76 2cw1A8 LYS 46 H 0.02 -0.09 0.11 -0.55 8.42 7.91 2cw1A8 LYS 46 HA 0.02 0.18 0.45 -0.75 4.32 4.21 2cw1A8 LYS 46 HB2 0.01 0.24 -0.08 -0.04 1.87 2.01 2cw1A8 LYS 46 HB3 0.01 -0.15 0.04 -0.04 1.79 1.65 2cw1A8 LYS 46 HG2 0.01 -0.00 -0.23 -0.04 1.46 1.20 2cw1A8 LYS 46 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 2cw1A8 LYS 46 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 2cw1A8 LYS 46 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2cw1A8 LYS 46 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2cw1A8 LYS 46 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2cw1A8 ASP 47 H 0.02 0.15 0.18 -0.55 8.40 8.20 2cw1A8 ASP 47 HA 0.02 0.15 0.44 -0.75 4.63 4.48 2cw1A8 ASP 47 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 2cw1A8 ASP 47 HB3 0.02 -0.08 0.12 -0.04 2.70 2.72 2cw1A8 GLY 48 H 0.02 -0.21 -0.42 -0.55 8.43 7.27 2cw1A8 GLY 48 HA2 0.04 0.07 0.19 -0.51 4.01 3.79 2cw1A8 GLY 48 HA3 0.04 0.26 0.79 -0.51 4.01 4.58 2cw1A8 ASN 49 H 0.02 -0.09 0.03 -0.55 8.53 7.95 2cw1A8 ASN 49 HA 0.02 0.21 0.49 -0.75 4.76 4.73 2cw1A8 ASN 49 HB2 0.02 -0.14 0.17 -0.04 2.88 2.89 2cw1A8 ASN 49 HB3 0.01 0.12 0.05 -0.04 2.79 2.93 2cw1A8 ASN 49 HD21 0.01 -0.11 0.09 -0.04 7.03 6.98 2cw1A8 ASN 49 HD22 0.01 0.06 0.02 -0.04 7.74 7.80 2cw1A8 ILE 50 H 0.01 0.38 0.29 -0.55 8.25 8.38 2cw1A8 ILE 50 HA 0.02 0.19 0.85 -0.75 4.18 4.48 2cw1A8 ILE 50 HB 0.01 -0.08 -0.27 -0.04 1.89 1.51 2cw1A8 ILE 50 HG12 0.00 0.34 -0.22 -0.04 1.49 1.56 2cw1A8 ILE 50 HG13 0.02 0.10 -1.30 -0.04 1.21 -0.01 2cw1A8 ILE 50 HG23 0.01 0.04 -0.15 -0.04 0.93 0.80 2cw1A8 ILE 50 HD13 -0.04 -0.01 -0.51 -0.04 0.88 0.28 2cw1A8 LYS 51 H 0.01 0.31 0.13 -0.55 8.42 8.31 2cw1A8 LYS 51 HA -0.10 0.29 0.84 -0.75 4.32 4.60 2cw1A8 LYS 51 HB2 -0.12 -0.01 0.13 -0.04 1.87 1.83 2cw1A8 LYS 51 HB3 -0.69 -0.11 0.10 -0.04 1.79 1.05 2cw1A8 LYS 51 HG2 -0.18 0.00 0.02 -0.04 1.46 1.26 2cw1A8 LYS 51 HG3 -0.14 0.08 -0.02 -0.04 1.46 1.34 2cw1A8 LYS 51 HD2 -0.01 -0.18 -0.25 -0.04 1.69 1.21 2cw1A8 LYS 51 HD3 0.07 0.10 0.03 -0.04 1.68 1.85 2cw1A8 LYS 51 HE2 -0.01 0.02 -0.09 -0.04 2.99 2.87 2cw1A8 LYS 51 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.87 2cw1A8 VAL 52 H -0.16 0.07 -0.00 -0.55 8.24 7.59 2cw1A8 VAL 52 HA 0.03 0.29 0.80 -0.75 4.13 4.50 2cw1A8 VAL 52 HB 0.13 -0.02 0.16 -0.04 2.12 2.34 2cw1A8 VAL 52 HG13 0.00 -0.03 -0.06 -0.04 0.97 0.85 2cw1A8 VAL 52 HG23 0.05 0.02 -0.26 -0.04 0.95 0.72 2cw1A8 TYR 53 H 0.07 0.34 -0.02 -0.55 8.29 8.14 2cw1A8 TYR 53 HA 0.05 0.13 0.13 -0.75 4.56 4.11 2cw1A8 TYR 53 HB2 0.02 0.01 0.13 -0.04 3.06 3.19 2cw1A8 TYR 53 HB3 -0.08 -0.02 -0.08 -0.04 2.98 2.76 2cw1A8 TYR 53 HD2 0.02 0.06 -0.18 -0.04 7.15 7.00 2cw1A8 TYR 53 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 2cw1A8 ILE 54 H 0.10 0.56 0.75 -0.55 8.25 9.12 2cw1A8 ILE 54 HA 0.11 0.16 0.77 -0.75 4.18 4.47 2cw1A8 ILE 54 HB 0.01 -0.08 0.28 -0.04 1.89 2.06 2cw1A8 ILE 54 HG12 -0.08 0.01 0.13 -0.04 1.49 1.51 2cw1A8 ILE 54 HG13 -0.04 0.30 0.13 -0.04 1.21 1.56 2cw1A8 ILE 54 HG23 -0.10 0.06 -0.14 -0.04 0.93 0.70 2cw1A8 ILE 54 HD13 -0.78 -0.04 0.05 -0.04 0.88 0.06 2cw1A8 THR 55 H 0.07 0.33 0.11 -0.55 8.28 8.25 2cw1A8 THR 55 HA 0.02 0.19 0.59 -0.75 4.39 4.44 2cw1A8 THR 55 HB 0.05 -0.02 0.18 -0.04 4.32 4.49 2cw1A8 THR 55 HG23 0.00 -0.01 -0.21 -0.04 1.22 0.96 2cw1A8 GLN 56 H 0.04 0.68 0.26 -0.55 8.47 8.90 2cw1A8 GLN 56 HA 0.02 0.12 0.77 -0.75 4.36 4.52 2cw1A8 GLN 56 HB2 0.04 -0.03 0.06 -0.04 2.15 2.19 2cw1A8 GLN 56 HB3 0.03 0.05 -0.23 -0.04 2.02 1.83 2cw1A8 GLN 56 HG2 0.07 -0.01 -0.15 -0.04 2.40 2.27 2cw1A8 GLN 56 HG3 0.13 -0.02 -0.05 -0.04 2.39 2.41 2cw1A8 GLN 56 HE21 0.26 -0.05 -0.01 -0.04 6.97 7.13 2cw1A8 GLN 56 HE22 0.18 0.02 0.12 -0.04 7.69 7.98 2cw1A8 ASP 57 H 0.02 0.20 0.12 -0.55 8.40 8.19 2cw1A8 ASP 57 HA 0.02 0.04 0.37 -0.75 4.63 4.31 2cw1A8 ASP 57 HB2 0.03 0.29 0.20 -0.04 2.71 3.19 2cw1A8 ASP 57 HB3 0.02 -0.00 0.15 -0.04 2.70 2.82 2cw1A8 GLY 58 H 0.02 0.04 -1.11 -0.55 8.43 6.83 2cw1A8 GLY 58 HA2 0.01 -0.01 0.21 -0.51 4.01 3.71 2cw1A8 GLY 58 HA3 0.01 0.22 0.83 -0.51 4.01 4.56 2cw1A8 ILE 59 H 0.02 0.32 0.02 -0.55 8.25 8.05 2cw1A8 ILE 59 HA 0.00 0.19 0.96 -0.75 4.18 4.58 2cw1A8 ILE 59 HB 0.02 -0.00 0.00 -0.04 1.89 1.87 2cw1A8 ILE 59 HG12 0.00 0.05 -0.05 -0.04 1.49 1.45 2cw1A8 ILE 59 HG13 0.01 -0.06 -0.34 -0.04 1.21 0.77 2cw1A8 ILE 59 HG23 0.03 -0.07 -0.01 -0.04 0.93 0.83 2cw1A8 ILE 59 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2cw1A8 THR 60 H 0.01 0.15 0.15 -0.55 8.28 8.03 2cw1A8 THR 60 HA 0.05 0.58 0.86 -0.75 4.39 5.13 2cw1A8 THR 60 HB -0.07 -0.03 -0.15 -0.04 4.32 4.02 2cw1A8 THR 60 HG23 -0.04 -0.01 -0.00 -0.04 1.22 1.14 2cw1A8 GLN 61 H 0.11 0.39 0.36 -0.55 8.47 8.78 2cw1A8 GLN 61 HA 0.10 0.22 0.79 -0.75 4.36 4.71 2cw1A8 GLN 61 HB2 0.07 -0.07 -0.04 -0.04 2.15 2.07 2cw1A8 GLN 61 HB3 0.03 0.04 0.04 -0.04 2.02 2.09 2cw1A8 GLN 61 HG2 0.05 0.07 -0.31 -0.04 2.40 2.17 2cw1A8 GLN 61 HG3 0.07 -0.02 -0.55 -0.04 2.39 1.85 2cw1A8 GLN 61 HE21 0.08 0.13 0.02 -0.04 6.97 7.16 2cw1A8 GLN 61 HE22 0.07 -0.05 -0.03 -0.04 7.69 7.64 2cw1A8 PRO 62 HA -0.37 -0.16 0.22 -0.51 4.44 3.62 2cw1A8 PRO 62 HB2 -0.18 0.12 0.21 -0.04 2.28 2.39 2cw1A8 PRO 62 HB3 -0.53 0.02 0.12 -0.04 2.02 1.59 2cw1A8 PRO 62 HG2 -0.10 0.07 0.02 -0.04 2.03 1.98 2cw1A8 PRO 62 HG3 -0.13 0.07 0.07 -0.04 2.03 2.00 2cw1A8 PRO 62 HD2 -0.05 0.13 0.13 -0.04 3.68 3.85 2cw1A8 PRO 62 HD3 -0.13 0.16 0.14 -0.04 3.65 3.78 2cw1A8 PHE 63 H 0.13 0.74 -0.14 -0.55 8.34 8.51 2cw1A8 PHE 63 HA -0.03 -0.00 0.27 -0.75 4.62 4.10 2cw1A8 PHE 63 HB2 -0.01 0.22 0.29 -0.04 3.15 3.60 2cw1A8 PHE 63 HB3 -0.02 -0.06 0.20 -0.04 3.06 3.14 2cw1A8 PHE 63 HD2 -0.00 -0.02 0.06 -0.04 7.28 7.28 2cw1A8 PHE 63 HE2 0.00 -0.05 0.00 -0.04 7.38 7.29 2cw1A8 PHE 63 HZ 0.00 -0.02 0.01 -0.04 7.32 7.27 2cw1A8 PRO 64 HA -0.07 0.19 0.69 -0.51 4.44 4.74 2cw1A8 PRO 64 HB2 -0.07 -0.03 0.22 -0.04 2.28 2.35 2cw1A8 PRO 64 HB3 -0.07 0.12 0.09 -0.04 2.02 2.13 2cw1A8 PRO 64 HG2 -0.10 -0.01 -0.05 -0.04 2.03 1.82 2cw1A8 PRO 64 HG3 -0.07 -0.01 -0.06 -0.04 2.03 1.85 2cw1A8 PRO 64 HD2 -0.23 0.04 -0.09 -0.04 3.68 3.37 2cw1A8 PRO 64 HD3 -0.07 -0.04 -0.41 -0.04 3.65 3.09 2cw1A8 PRO 65 HA -0.18 0.15 0.32 -0.51 4.44 4.22 2cw1A8 PRO 65 HB2 -0.20 -0.03 0.06 -0.04 2.28 2.07 2cw1A8 PRO 65 HB3 -0.45 0.04 -0.01 -0.04 2.02 1.56 2cw1A8 PRO 65 HG2 -0.18 -0.07 0.03 -0.04 2.03 1.77 2cw1A8 PRO 65 HG3 -1.02 -0.00 -0.00 -0.04 2.03 0.97 2cw1A8 PRO 65 HD2 -0.20 0.37 -0.35 -0.04 3.68 3.46 2cw1A8 PRO 65 HD3 -0.86 -0.05 -0.45 -0.04 3.65 2.25