============================================================================= 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 -5.668 -2.935 -1.358 -99.200 -91.000 TYR 18 0.840 -8.070 -5.569 -4.900 -99.200 -91.000 TYR 41 0.840 -1.119 5.071 8.013 -99.200 -91.000 TYR 53 0.840 -0.304 10.053 2.314 -99.200 -91.000 PHE 63 1.000 6.540 2.285 -1.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cw1A4 MET 1 HA 0.00 -0.02 0.11 -0.75 4.52 3.85 2cw1A4 MET 1 HB2 -0.09 0.01 -0.02 -0.04 2.15 2.01 2cw1A4 MET 1 HB3 -0.21 -0.01 0.10 -0.04 2.03 1.87 2cw1A4 MET 1 HG2 -0.04 0.00 0.03 -0.04 2.63 2.58 2cw1A4 MET 1 HG3 -0.04 0.00 0.02 -0.04 2.56 2.50 2cw1A4 MET 1 HE3 -0.09 0.00 -0.02 -0.04 2.10 1.96 2cw1A4 ARG 2 H 0.00 0.29 0.00 -0.55 8.46 8.20 2cw1A4 ARG 2 HA 0.07 0.18 0.68 -0.75 4.34 4.51 2cw1A4 ARG 2 HB2 -0.01 0.01 0.14 -0.04 1.90 2.01 2cw1A4 ARG 2 HB3 -0.01 -0.02 0.20 -0.04 1.80 1.94 2cw1A4 ARG 2 HG2 0.03 0.02 -0.05 -0.04 1.67 1.63 2cw1A4 ARG 2 HG3 0.00 0.03 -0.07 -0.04 1.67 1.60 2cw1A4 ARG 2 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2cw1A4 ARG 2 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2cw1A4 LYS 3 H 0.03 0.26 -0.78 -0.55 8.42 7.38 2cw1A4 LYS 3 HA -0.09 0.18 0.75 -0.75 4.32 4.41 2cw1A4 LYS 3 HB2 -0.02 -0.05 -0.04 -0.04 1.87 1.72 2cw1A4 LYS 3 HB3 -0.02 0.02 -0.04 -0.04 1.79 1.71 2cw1A4 LYS 3 HG2 -0.12 -0.04 0.07 -0.04 1.46 1.34 2cw1A4 LYS 3 HG3 -0.07 -0.01 0.02 -0.04 1.46 1.35 2cw1A4 LYS 3 HD2 -0.03 -0.05 0.07 -0.04 1.69 1.63 2cw1A4 LYS 3 HD3 -0.06 0.23 0.33 -0.04 1.68 2.14 2cw1A4 LYS 3 HE2 -0.13 0.00 0.04 -0.04 2.99 2.87 2cw1A4 LYS 3 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 2cw1A4 LYS 4 H -0.26 0.34 -0.26 -0.55 8.42 7.69 2cw1A4 LYS 4 HA -0.74 0.20 0.85 -0.75 4.32 3.88 2cw1A4 LYS 4 HB2 -0.71 -0.01 -0.06 -0.04 1.87 1.05 2cw1A4 LYS 4 HB3 -2.07 0.02 -0.09 -0.04 1.79 -0.39 2cw1A4 LYS 4 HG2 -0.24 -0.01 0.17 -0.04 1.46 1.35 2cw1A4 LYS 4 HG3 -0.22 -0.01 0.01 -0.04 1.46 1.20 2cw1A4 LYS 4 HD2 -0.14 -0.01 -0.09 -0.04 1.69 1.42 2cw1A4 LYS 4 HD3 -0.21 0.03 -0.33 -0.04 1.68 1.12 2cw1A4 LYS 4 HE2 -0.04 0.01 0.07 -0.04 2.99 2.99 2cw1A4 LYS 4 HE3 -0.08 -0.01 0.07 -0.04 2.99 2.93 2cw1A4 LEU 5 H -0.21 0.41 0.23 -0.55 8.37 8.25 2cw1A4 LEU 5 HA -0.09 0.11 0.86 -0.75 4.35 4.47 2cw1A4 LEU 5 HB2 -0.04 -0.01 0.01 -0.04 1.64 1.56 2cw1A4 LEU 5 HB3 -0.10 0.04 -0.21 -0.04 1.64 1.33 2cw1A4 LEU 5 HG -0.14 -0.01 -0.08 -0.04 1.64 1.37 2cw1A4 LEU 5 HD13 -0.21 0.00 -0.05 -0.04 0.93 0.63 2cw1A4 LEU 5 HD23 -0.22 -0.04 -0.01 -0.04 0.89 0.59 2cw1A4 ASP 6 H -0.03 0.15 0.11 -0.55 8.40 8.08 2cw1A4 ASP 6 HA -0.00 0.10 0.42 -0.75 4.63 4.39 2cw1A4 ASP 6 HB2 0.00 0.11 0.11 -0.04 2.71 2.89 2cw1A4 ASP 6 HB3 0.02 -0.10 0.09 -0.04 2.70 2.66 2cw1A4 LEU 7 H 0.02 0.31 0.22 -0.55 8.37 8.36 2cw1A4 LEU 7 HA 0.10 0.12 0.41 -0.75 4.35 4.22 2cw1A4 LEU 7 HB2 0.00 0.10 0.12 -0.04 1.64 1.82 2cw1A4 LEU 7 HB3 0.02 0.03 -0.15 -0.04 1.64 1.50 2cw1A4 LEU 7 HG -0.02 -0.03 -0.07 -0.04 1.64 1.48 2cw1A4 LEU 7 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.91 2cw1A4 LEU 7 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.79 2cw1A4 LYS 8 H 0.03 0.24 -0.04 -0.55 8.42 8.10 2cw1A4 LYS 8 HA 0.02 0.03 0.31 -0.75 4.32 3.93 2cw1A4 LYS 8 HB2 0.02 0.19 0.20 -0.04 1.87 2.23 2cw1A4 LYS 8 HB3 0.02 -0.06 0.06 -0.04 1.79 1.77 2cw1A4 LYS 8 HG2 0.02 -0.02 -0.24 -0.04 1.46 1.18 2cw1A4 LYS 8 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2cw1A4 LYS 8 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 2cw1A4 LYS 8 HD3 0.01 0.18 0.03 -0.04 1.68 1.87 2cw1A4 LYS 8 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.92 2cw1A4 LYS 8 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 2cw1A4 LYS 9 H 0.05 0.09 -0.50 -0.55 8.42 7.51 2cw1A4 LYS 9 HA 0.04 0.08 0.39 -0.75 4.32 4.08 2cw1A4 LYS 9 HB2 0.03 -0.01 0.05 -0.04 1.87 1.90 2cw1A4 LYS 9 HB3 0.05 0.14 0.06 -0.04 1.79 2.00 2cw1A4 LYS 9 HG2 0.04 -0.00 -0.04 -0.04 1.46 1.42 2cw1A4 LYS 9 HG3 0.09 0.04 -0.33 -0.04 1.46 1.22 2cw1A4 LYS 9 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 2cw1A4 LYS 9 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 2cw1A4 LYS 9 HE2 0.05 -0.09 0.09 -0.04 2.99 3.01 2cw1A4 LYS 9 HE3 0.03 0.04 -0.04 -0.04 2.99 2.97 2cw1A4 PHE 10 H 0.18 0.50 -0.11 -0.55 8.34 8.35 2cw1A4 PHE 10 HA 0.04 0.03 0.35 -0.75 4.62 4.29 2cw1A4 PHE 10 HB2 -0.03 0.05 0.05 -0.04 3.15 3.19 2cw1A4 PHE 10 HB3 -0.04 0.03 0.10 -0.04 3.06 3.11 2cw1A4 PHE 10 HD2 -0.04 -0.02 0.00 -0.04 7.28 7.18 2cw1A4 PHE 10 HE2 -0.12 0.02 0.02 -0.04 7.38 7.26 2cw1A4 PHE 10 HZ -0.36 0.03 -0.02 -0.04 7.32 6.94 2cw1A4 VAL 11 H 0.07 0.60 -0.52 -0.55 8.24 7.84 2cw1A4 VAL 11 HA -0.10 -0.02 0.43 -0.75 4.13 3.68 2cw1A4 VAL 11 HB 0.01 0.24 0.02 -0.04 2.12 2.35 2cw1A4 VAL 11 HG13 -0.01 -0.06 -0.34 -0.04 0.97 0.51 2cw1A4 VAL 11 HG23 0.00 -0.07 -0.28 -0.04 0.95 0.56 2cw1A4 GLU 12 H 0.03 0.42 -0.13 -0.55 8.60 8.37 2cw1A4 GLU 12 HA 0.00 -0.02 0.27 -0.75 4.29 3.79 2cw1A4 GLU 12 HB2 0.03 0.20 0.19 -0.04 2.09 2.46 2cw1A4 GLU 12 HB3 0.01 -0.04 0.02 -0.04 1.99 1.93 2cw1A4 GLU 12 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 2cw1A4 GLU 12 HG3 0.02 0.35 -0.11 -0.04 2.34 2.55 2cw1A4 ASP 13 H 0.01 0.22 -0.72 -0.55 8.40 7.36 2cw1A4 ASP 13 HA -0.03 0.02 0.33 -0.75 4.63 4.21 2cw1A4 ASP 13 HB2 0.05 0.04 0.07 -0.04 2.71 2.83 2cw1A4 ASP 13 HB3 0.02 -0.02 0.06 -0.04 2.70 2.72 2cw1A4 LYS 14 H -0.02 0.16 -0.18 -0.55 8.42 7.82 2cw1A4 LYS 14 HA -0.07 0.21 0.79 -0.75 4.32 4.50 2cw1A4 LYS 14 HB2 -0.07 -0.16 0.12 -0.04 1.87 1.73 2cw1A4 LYS 14 HB3 -0.08 -0.03 0.02 -0.04 1.79 1.66 2cw1A4 LYS 14 HG2 -0.17 0.19 -0.06 -0.04 1.46 1.38 2cw1A4 LYS 14 HG3 -0.42 -0.05 -0.33 -0.04 1.46 0.63 2cw1A4 LYS 14 HD2 -0.14 -0.01 -0.01 -0.04 1.69 1.49 2cw1A4 LYS 14 HD3 -0.31 0.02 -0.04 -0.04 1.68 1.31 2cw1A4 LYS 14 HE2 -0.45 -0.01 -0.01 -0.04 2.99 2.48 2cw1A4 LYS 14 HE3 -0.07 -0.08 -0.03 -0.04 2.99 2.77 2cw1A4 ASN 15 H 0.01 0.14 0.31 -0.55 8.53 8.44 2cw1A4 ASN 15 HA -0.01 0.20 0.37 -0.75 4.76 4.57 2cw1A4 ASN 15 HB2 -0.01 0.48 0.18 -0.04 2.88 3.49 2cw1A4 ASN 15 HB3 -0.00 -0.17 -0.07 -0.04 2.79 2.50 2cw1A4 ASN 15 HD21 -0.00 0.01 0.08 -0.04 7.03 7.08 2cw1A4 ASN 15 HD22 -0.01 0.19 0.15 -0.04 7.74 8.02 2cw1A4 GLN 16 H -0.01 0.27 0.15 -0.55 8.47 8.34 2cw1A4 GLN 16 HA -0.03 0.08 0.39 -0.75 4.36 4.05 2cw1A4 GLN 16 HB2 -0.01 0.02 0.04 -0.04 2.15 2.16 2cw1A4 GLN 16 HB3 -0.01 0.05 0.06 -0.04 2.02 2.09 2cw1A4 GLN 16 HG2 -0.00 0.06 0.01 -0.04 2.40 2.43 2cw1A4 GLN 16 HG3 -0.01 -0.02 0.14 -0.04 2.39 2.46 2cw1A4 GLN 16 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.93 2cw1A4 GLN 16 HE22 -0.00 0.04 -0.00 -0.04 7.69 7.69 2cw1A4 GLU 17 H -0.00 0.03 -0.66 -0.55 8.60 7.42 2cw1A4 GLU 17 HA -0.00 0.12 0.40 -0.75 4.29 4.05 2cw1A4 GLU 17 HB2 0.00 -0.00 0.02 -0.04 2.09 2.07 2cw1A4 GLU 17 HB3 0.02 0.01 -0.02 -0.04 1.99 1.95 2cw1A4 GLU 17 HG2 0.02 0.04 -0.17 -0.04 2.34 2.20 2cw1A4 GLU 17 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 2cw1A4 TYR 18 H 0.06 0.21 -0.08 -0.55 8.29 7.92 2cw1A4 TYR 18 HA -0.09 0.13 0.46 -0.75 4.56 4.31 2cw1A4 TYR 18 HB2 -0.12 0.00 0.10 -0.04 3.06 3.00 2cw1A4 TYR 18 HB3 -0.21 0.02 0.21 -0.04 2.98 2.96 2cw1A4 TYR 18 HD2 -0.26 0.03 0.04 -0.04 7.15 6.92 2cw1A4 TYR 18 HE2 -0.17 0.03 -0.00 -0.04 6.85 6.67 2cw1A4 ALA 19 H -0.15 0.27 -0.14 -0.55 8.40 7.83 2cw1A4 ALA 19 HA -0.58 0.12 0.39 -0.75 4.34 3.52 2cw1A4 ALA 19 HB3 -0.10 0.02 -0.06 -0.04 1.41 1.23 2cw1A4 ALA 20 H -0.07 0.43 -0.27 -0.55 8.40 7.95 2cw1A4 ALA 20 HA -0.03 0.05 0.34 -0.75 4.34 3.95 2cw1A4 ALA 20 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.34 2cw1A4 ARG 21 H -0.06 0.05 -0.60 -0.55 8.46 7.29 2cw1A4 ARG 21 HA -0.00 0.03 0.46 -0.75 4.34 4.07 2cw1A4 ARG 21 HB2 0.02 0.15 0.16 -0.04 1.90 2.18 2cw1A4 ARG 21 HB3 -0.00 0.03 0.18 -0.04 1.80 1.97 2cw1A4 ARG 21 HG2 0.04 0.03 -0.18 -0.04 1.67 1.52 2cw1A4 ARG 21 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 2cw1A4 ARG 21 HD2 0.04 -0.05 -0.04 -0.04 3.22 3.14 2cw1A4 ARG 21 HD3 0.11 -0.04 -0.03 -0.04 3.22 3.22 2cw1A4 ALA 22 H -0.14 0.32 -0.14 -0.55 8.40 7.89 2cw1A4 ALA 22 HA -0.00 0.06 0.50 -0.75 4.34 4.14 2cw1A4 ALA 22 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.40 2cw1A4 LEU 23 H 0.02 0.34 -0.08 -0.55 8.37 8.09 2cw1A4 LEU 23 HA -0.02 0.06 0.37 -0.75 4.35 4.00 2cw1A4 LEU 23 HB2 -0.01 0.24 0.07 -0.04 1.64 1.90 2cw1A4 LEU 23 HB3 -0.06 -0.32 0.11 -0.04 1.64 1.33 2cw1A4 LEU 23 HG 0.05 0.03 -0.00 -0.04 1.64 1.68 2cw1A4 LEU 23 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.71 2cw1A4 LEU 23 HD23 -0.10 -0.00 -0.15 -0.04 0.89 0.61 2cw1A4 GLY 24 H -0.02 -0.04 0.13 -0.55 8.43 7.95 2cw1A4 GLY 24 HA2 0.01 0.33 0.88 -0.51 4.01 4.72 2cw1A4 GLY 24 HA3 0.01 -0.01 0.29 -0.51 4.01 3.80 2cw1A4 LEU 25 H -0.02 -0.09 0.07 -0.55 8.37 7.79 2cw1A4 LEU 25 HA 0.17 0.03 0.41 -0.75 4.35 4.20 2cw1A4 LEU 25 HB2 0.17 -0.08 0.12 -0.04 1.64 1.81 2cw1A4 LEU 25 HB3 -0.19 0.02 0.11 -0.04 1.64 1.53 2cw1A4 LEU 25 HG -0.07 0.15 -0.34 -0.04 1.64 1.34 2cw1A4 LEU 25 HD13 -0.50 -0.01 -0.14 -0.04 0.93 0.23 2cw1A4 LEU 25 HD23 -0.09 0.00 -0.13 -0.04 0.89 0.63 2cw1A4 SER 26 H 0.13 0.04 0.19 -0.55 8.46 8.28 2cw1A4 SER 26 HA 0.03 0.28 0.53 -0.75 4.49 4.58 2cw1A4 SER 26 HB2 0.07 -0.10 0.17 -0.04 3.95 4.05 2cw1A4 SER 26 HB3 0.04 -0.07 0.16 -0.04 3.93 4.02 2cw1A4 GLN 27 H 0.02 0.26 0.17 -0.55 8.47 8.36 2cw1A4 GLN 27 HA 0.00 0.14 0.36 -0.75 4.36 4.11 2cw1A4 GLN 27 HB2 0.01 0.11 0.12 -0.04 2.15 2.34 2cw1A4 GLN 27 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 2cw1A4 GLN 27 HG2 0.00 0.03 -0.04 -0.04 2.40 2.35 2cw1A4 GLN 27 HG3 0.00 -0.06 0.01 -0.04 2.39 2.31 2cw1A4 GLN 27 HE21 -0.01 0.42 -0.11 -0.04 6.97 7.22 2cw1A4 GLN 27 HE22 -0.00 -0.01 -0.13 -0.04 7.69 7.51 2cw1A4 LYS 28 H 0.03 0.08 -0.33 -0.55 8.42 7.65 2cw1A4 LYS 28 HA 0.02 0.14 0.46 -0.75 4.32 4.19 2cw1A4 LYS 28 HB2 0.04 -0.01 0.03 -0.04 1.87 1.89 2cw1A4 LYS 28 HB3 0.03 0.07 0.03 -0.04 1.79 1.88 2cw1A4 LYS 28 HG2 0.02 0.08 0.02 -0.04 1.46 1.54 2cw1A4 LYS 28 HG3 0.02 0.04 0.00 -0.04 1.46 1.48 2cw1A4 LYS 28 HD2 0.02 -0.23 0.07 -0.04 1.69 1.52 2cw1A4 LYS 28 HD3 0.03 0.04 0.05 -0.04 1.68 1.75 2cw1A4 LYS 28 HE2 0.01 0.07 0.02 -0.04 2.99 3.05 2cw1A4 LYS 28 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2cw1A4 LEU 29 H 0.07 0.15 -0.20 -0.55 8.37 7.85 2cw1A4 LEU 29 HA 0.11 0.10 0.43 -0.75 4.35 4.24 2cw1A4 LEU 29 HB2 0.14 0.14 0.08 -0.04 1.64 1.95 2cw1A4 LEU 29 HB3 0.33 0.04 0.05 -0.04 1.64 2.01 2cw1A4 LEU 29 HG 0.54 0.06 0.09 -0.04 1.64 2.28 2cw1A4 LEU 29 HD13 0.13 0.01 0.01 -0.04 0.93 1.04 2cw1A4 LEU 29 HD23 0.12 0.00 0.12 -0.04 0.89 1.09 2cw1A4 ILE 30 H 0.01 0.36 -0.45 -0.55 8.25 7.62 2cw1A4 ILE 30 HA -0.05 0.03 0.32 -0.75 4.18 3.74 2cw1A4 ILE 30 HB -0.01 0.18 0.08 -0.04 1.89 2.10 2cw1A4 ILE 30 HG12 -0.06 -0.04 -0.12 -0.04 1.49 1.22 2cw1A4 ILE 30 HG13 -0.05 0.12 -0.18 -0.04 1.21 1.06 2cw1A4 ILE 30 HG23 -0.01 -0.03 -0.13 -0.04 0.93 0.72 2cw1A4 ILE 30 HD13 -0.03 0.03 -0.27 -0.04 0.88 0.57 2cw1A4 GLU 31 H 0.02 0.30 -0.51 -0.55 8.60 7.85 2cw1A4 GLU 31 HA 0.01 0.01 0.43 -0.75 4.29 3.98 2cw1A4 GLU 31 HB2 0.02 0.30 0.22 -0.04 2.09 2.59 2cw1A4 GLU 31 HB3 0.01 -0.04 0.07 -0.04 1.99 2.00 2cw1A4 GLU 31 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 2cw1A4 GLU 31 HG3 0.01 0.27 0.28 -0.04 2.34 2.86 2cw1A4 GLU 32 H 0.03 0.37 -0.28 -0.55 8.60 8.17 2cw1A4 GLU 32 HA 0.03 0.04 0.43 -0.75 4.29 4.04 2cw1A4 GLU 32 HB2 0.08 0.22 0.19 -0.04 2.09 2.54 2cw1A4 GLU 32 HB3 0.06 -0.02 0.05 -0.04 1.99 2.04 2cw1A4 GLU 32 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 2cw1A4 GLU 32 HG3 0.06 0.11 0.13 -0.04 2.34 2.60 2cw1A4 VAL 33 H 0.01 0.48 -0.13 -0.55 8.24 8.06 2cw1A4 VAL 33 HA 0.02 0.01 0.59 -0.75 4.13 4.00 2cw1A4 VAL 33 HB -0.03 0.03 0.02 -0.04 2.12 2.11 2cw1A4 VAL 33 HG13 -0.00 -0.04 0.10 -0.04 0.97 0.99 2cw1A4 VAL 33 HG23 -0.05 0.01 -0.05 -0.04 0.95 0.82 2cw1A4 LEU 34 H 0.01 0.34 -0.41 -0.55 8.37 7.76 2cw1A4 LEU 34 HA 0.01 -0.02 0.70 -0.75 4.35 4.29 2cw1A4 LEU 34 HB2 0.01 -0.10 -0.01 -0.04 1.64 1.50 2cw1A4 LEU 34 HB3 0.01 0.23 0.21 -0.04 1.64 2.05 2cw1A4 LEU 34 HG 0.01 0.08 -0.26 -0.04 1.64 1.43 2cw1A4 LEU 34 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2cw1A4 LEU 34 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 2cw1A4 LYS 35 H 0.01 0.67 0.17 -0.55 8.42 8.72 2cw1A4 LYS 35 HA 0.01 0.10 0.55 -0.75 4.32 4.23 2cw1A4 LYS 35 HB2 0.01 -0.01 0.10 -0.04 1.87 1.92 2cw1A4 LYS 35 HB3 0.01 0.00 0.16 -0.04 1.79 1.93 2cw1A4 LYS 35 HG2 0.01 0.05 -0.40 -0.04 1.46 1.09 2cw1A4 LYS 35 HG3 0.01 -0.05 -0.03 -0.04 1.46 1.36 2cw1A4 LYS 35 HD2 0.02 0.10 0.30 -0.04 1.69 2.07 2cw1A4 LYS 35 HD3 0.02 0.00 0.06 -0.04 1.68 1.72 2cw1A4 LYS 35 HE2 0.02 -0.01 -0.16 -0.04 2.99 2.79 2cw1A4 LYS 35 HE3 0.02 -0.11 -0.19 -0.04 2.99 2.68 2cw1A4 ARG 36 H 0.02 0.20 -0.14 -0.55 8.46 7.99 2cw1A4 ARG 36 HA 0.02 0.11 0.53 -0.75 4.34 4.24 2cw1A4 ARG 36 HB2 0.03 0.44 0.22 -0.04 1.90 2.54 2cw1A4 ARG 36 HB3 0.02 -0.04 -0.00 -0.04 1.80 1.74 2cw1A4 ARG 36 HG2 0.02 -0.02 0.03 -0.04 1.67 1.66 2cw1A4 ARG 36 HG3 0.02 -0.08 -0.03 -0.04 1.67 1.54 2cw1A4 ARG 36 HD2 0.03 0.02 0.19 -0.04 3.22 3.41 2cw1A4 ARG 36 HD3 0.03 -0.04 0.04 -0.04 3.22 3.22 2cw1A4 GLY 37 H 0.02 -0.03 -0.68 -0.55 8.43 7.19 2cw1A4 GLY 37 HA2 0.02 0.07 0.35 -0.51 4.01 3.94 2cw1A4 GLY 37 HA3 0.02 0.06 0.37 -0.51 4.01 3.95 2cw1A4 LEU 38 H 0.03 0.05 0.10 -0.55 8.37 8.00 2cw1A4 LEU 38 HA 0.04 0.23 0.62 -0.75 4.35 4.48 2cw1A4 LEU 38 HB2 0.04 -0.12 0.00 -0.04 1.64 1.53 2cw1A4 LEU 38 HB3 0.05 0.09 0.01 -0.04 1.64 1.75 2cw1A4 LEU 38 HG 0.04 -0.01 -0.06 -0.04 1.64 1.56 2cw1A4 LEU 38 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.83 2cw1A4 LEU 38 HD23 0.03 0.04 -0.14 -0.04 0.89 0.78 2cw1A4 PRO 39 HA 0.05 -0.01 0.46 -0.51 4.44 4.44 2cw1A4 PRO 39 HB2 0.19 0.04 -0.04 -0.04 2.28 2.43 2cw1A4 PRO 39 HB3 0.08 0.02 0.08 -0.04 2.02 2.16 2cw1A4 PRO 39 HG2 0.09 0.16 0.30 -0.04 2.03 2.54 2cw1A4 PRO 39 HG3 0.07 0.02 0.14 -0.04 2.03 2.22 2cw1A4 PRO 39 HD2 0.06 0.07 0.25 -0.04 3.68 4.02 2cw1A4 PRO 39 HD3 0.05 0.19 0.26 -0.04 3.65 4.10 2cw1A4 VAL 40 H 0.06 0.19 0.13 -0.55 8.24 8.06 2cw1A4 VAL 40 HA 0.21 0.17 0.75 -0.75 4.13 4.51 2cw1A4 VAL 40 HB 0.02 -0.03 -0.15 -0.04 2.12 1.92 2cw1A4 VAL 40 HG13 0.00 0.01 -0.29 -0.04 0.97 0.65 2cw1A4 VAL 40 HG23 -0.03 0.00 -0.06 -0.04 0.95 0.82 2cw1A4 TYR 41 H 0.29 0.22 -0.38 -0.55 8.29 7.88 2cw1A4 TYR 41 HA -0.01 0.27 1.05 -0.75 4.56 5.12 2cw1A4 TYR 41 HB2 0.17 0.00 0.17 -0.04 3.06 3.36 2cw1A4 TYR 41 HB3 0.06 0.02 -0.13 -0.04 2.98 2.89 2cw1A4 TYR 41 HD2 -0.01 -0.09 -0.49 -0.04 7.15 6.52 2cw1A4 TYR 41 HE2 -0.01 -0.02 -0.18 -0.04 6.85 6.60 2cw1A4 VAL 42 H -0.06 0.29 0.14 -0.55 8.24 8.06 2cw1A4 VAL 42 HA -0.01 0.48 1.10 -0.75 4.13 4.95 2cw1A4 VAL 42 HB -0.19 0.02 -0.02 -0.04 2.12 1.90 2cw1A4 VAL 42 HG13 -0.18 -0.02 -0.09 -0.04 0.97 0.64 2cw1A4 VAL 42 HG23 -0.40 0.00 0.11 -0.04 0.95 0.62 2cw1A4 GLU 43 H 0.07 0.33 0.18 -0.55 8.60 8.64 2cw1A4 GLU 43 HA 0.03 0.14 0.87 -0.75 4.29 4.58 2cw1A4 GLU 43 HB2 0.19 0.01 -0.02 -0.04 2.09 2.23 2cw1A4 GLU 43 HB3 0.23 -0.09 0.21 -0.04 1.99 2.31 2cw1A4 GLU 43 HG2 0.12 -0.02 0.01 -0.04 2.34 2.42 2cw1A4 GLU 43 HG3 0.07 0.10 -0.14 -0.04 2.34 2.33 2cw1A4 THR 44 H -0.02 0.19 0.08 -0.55 8.28 7.99 2cw1A4 THR 44 HA -0.01 0.15 0.51 -0.75 4.39 4.29 2cw1A4 THR 44 HB 0.00 -0.11 -0.03 -0.04 4.32 4.15 2cw1A4 THR 44 HG23 0.00 0.00 -0.14 -0.04 1.22 1.04 2cw1A4 ASN 45 H 0.01 0.55 0.13 -0.55 8.53 8.66 2cw1A4 ASN 45 HA 0.02 0.23 0.84 -0.75 4.76 5.09 2cw1A4 ASN 45 HB2 0.01 -0.02 0.13 -0.04 2.88 2.96 2cw1A4 ASN 45 HB3 0.01 -0.05 0.22 -0.04 2.79 2.93 2cw1A4 ASN 45 HD21 0.01 -0.04 -0.29 -0.04 7.03 6.67 2cw1A4 ASN 45 HD22 0.01 -0.03 -0.19 -0.04 7.74 7.48 2cw1A4 LYS 46 H 0.01 0.14 -0.34 -0.55 8.42 7.69 2cw1A4 LYS 46 HA 0.02 0.06 0.31 -0.75 4.32 3.96 2cw1A4 LYS 46 HB2 0.01 0.20 0.33 -0.04 1.87 2.38 2cw1A4 LYS 46 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 2cw1A4 LYS 46 HG2 0.01 -0.03 -0.39 -0.04 1.46 1.01 2cw1A4 LYS 46 HG3 0.01 0.02 -0.09 -0.04 1.46 1.36 2cw1A4 LYS 46 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2cw1A4 LYS 46 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2cw1A4 LYS 46 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 2cw1A4 LYS 46 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 2cw1A4 ASP 47 H 0.01 0.66 0.18 -0.55 8.40 8.71 2cw1A4 ASP 47 HA 0.02 0.05 0.36 -0.75 4.63 4.30 2cw1A4 ASP 47 HB2 0.01 -0.07 0.06 -0.04 2.71 2.67 2cw1A4 ASP 47 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 2cw1A4 GLY 48 H 0.02 -0.05 -0.80 -0.55 8.43 7.05 2cw1A4 GLY 48 HA2 0.03 0.05 0.21 -0.51 4.01 3.79 2cw1A4 GLY 48 HA3 0.02 0.21 0.73 -0.51 4.01 4.47 2cw1A4 ASN 49 H 0.01 0.05 -0.10 -0.55 8.53 7.94 2cw1A4 ASN 49 HA 0.00 0.17 0.42 -0.75 4.76 4.60 2cw1A4 ASN 49 HB2 0.01 0.02 0.08 -0.04 2.88 2.94 2cw1A4 ASN 49 HB3 0.01 -0.07 0.06 -0.04 2.79 2.74 2cw1A4 ASN 49 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 2cw1A4 ASN 49 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.64 2cw1A4 ILE 50 H -0.01 0.29 0.22 -0.55 8.25 8.20 2cw1A4 ILE 50 HA -0.01 0.23 0.76 -0.75 4.18 4.41 2cw1A4 ILE 50 HB -0.02 -0.02 -0.29 -0.04 1.89 1.52 2cw1A4 ILE 50 HG12 -0.06 0.23 -0.23 -0.04 1.49 1.39 2cw1A4 ILE 50 HG13 -0.02 0.08 -1.13 -0.04 1.21 0.10 2cw1A4 ILE 50 HG23 -0.04 0.03 -0.18 -0.04 0.93 0.70 2cw1A4 ILE 50 HD13 -0.11 0.00 -0.51 -0.04 0.88 0.22 2cw1A4 LYS 51 H -0.02 0.38 0.15 -0.55 8.42 8.37 2cw1A4 LYS 51 HA -0.10 0.23 0.89 -0.75 4.32 4.59 2cw1A4 LYS 51 HB2 -0.21 -0.03 0.10 -0.04 1.87 1.70 2cw1A4 LYS 51 HB3 -0.40 -0.02 0.13 -0.04 1.79 1.45 2cw1A4 LYS 51 HG2 -0.07 0.05 -0.12 -0.04 1.46 1.28 2cw1A4 LYS 51 HG3 -0.01 0.10 0.01 -0.04 1.46 1.51 2cw1A4 LYS 51 HD2 0.04 0.01 -0.02 -0.04 1.69 1.68 2cw1A4 LYS 51 HD3 0.13 0.00 0.02 -0.04 1.68 1.79 2cw1A4 LYS 51 HE2 -0.46 -0.05 0.02 -0.04 2.99 2.46 2cw1A4 LYS 51 HE3 -0.10 0.03 -0.00 -0.04 2.99 2.88 2cw1A4 VAL 52 H -0.17 0.16 0.13 -0.55 8.24 7.81 2cw1A4 VAL 52 HA -0.03 0.31 0.82 -0.75 4.13 4.47 2cw1A4 VAL 52 HB -0.08 -0.06 0.30 -0.04 2.12 2.23 2cw1A4 VAL 52 HG13 -0.16 0.00 -0.10 -0.04 0.97 0.67 2cw1A4 VAL 52 HG23 -0.08 0.01 -0.18 -0.04 0.95 0.66 2cw1A4 TYR 53 H 0.12 0.61 0.10 -0.55 8.29 8.57 2cw1A4 TYR 53 HA 0.03 0.26 0.34 -0.75 4.56 4.43 2cw1A4 TYR 53 HB2 -0.02 0.00 0.22 -0.04 3.06 3.23 2cw1A4 TYR 53 HB3 -0.11 0.00 0.04 -0.04 2.98 2.87 2cw1A4 TYR 53 HD2 0.01 0.07 -0.07 -0.04 7.15 7.12 2cw1A4 TYR 53 HE2 0.00 0.01 -0.00 -0.04 6.85 6.82 2cw1A4 ILE 54 H 0.13 0.54 0.60 -0.55 8.25 8.98 2cw1A4 ILE 54 HA 0.12 -0.06 0.46 -0.75 4.18 3.95 2cw1A4 ILE 54 HB 0.27 -0.01 0.17 -0.04 1.89 2.28 2cw1A4 ILE 54 HG12 0.11 -0.00 -0.10 -0.04 1.49 1.45 2cw1A4 ILE 54 HG13 0.11 0.03 0.02 -0.04 1.21 1.33 2cw1A4 ILE 54 HG23 0.15 -0.03 -0.00 -0.04 0.93 1.01 2cw1A4 ILE 54 HD13 0.24 -0.02 -0.05 -0.04 0.88 1.02 2cw1A4 THR 55 H 0.10 0.44 0.23 -0.55 8.28 8.50 2cw1A4 THR 55 HA -0.01 0.26 0.83 -0.75 4.39 4.72 2cw1A4 THR 55 HB 0.12 0.02 0.13 -0.04 4.32 4.55 2cw1A4 THR 55 HG23 0.03 -0.02 -0.19 -0.04 1.22 1.00 2cw1A4 GLN 56 H 0.03 0.42 0.08 -0.55 8.47 8.46 2cw1A4 GLN 56 HA 0.03 0.20 0.96 -0.75 4.36 4.80 2cw1A4 GLN 56 HB2 0.03 -0.03 0.06 -0.04 2.15 2.17 2cw1A4 GLN 56 HB3 0.05 0.03 -0.00 -0.04 2.02 2.06 2cw1A4 GLN 56 HG2 0.04 -0.00 -0.06 -0.04 2.40 2.33 2cw1A4 GLN 56 HG3 0.07 -0.05 -0.10 -0.04 2.39 2.27 2cw1A4 GLN 56 HE21 0.01 0.04 -0.13 -0.04 6.97 6.84 2cw1A4 GLN 56 HE22 0.01 -0.04 -0.33 -0.04 7.69 7.29 2cw1A4 ASP 57 H 0.02 0.18 0.14 -0.55 8.40 8.20 2cw1A4 ASP 57 HA 0.01 0.03 0.36 -0.75 4.63 4.28 2cw1A4 ASP 57 HB2 0.00 0.24 -0.02 -0.04 2.71 2.89 2cw1A4 ASP 57 HB3 0.00 0.01 0.16 -0.04 2.70 2.82 2cw1A4 GLY 58 H 0.01 0.00 -1.23 -0.55 8.43 6.67 2cw1A4 GLY 58 HA2 0.01 -0.01 0.19 -0.51 4.01 3.68 2cw1A4 GLY 58 HA3 0.00 0.18 0.76 -0.51 4.01 4.44 2cw1A4 ILE 59 H -0.00 0.37 -0.16 -0.55 8.25 7.90 2cw1A4 ILE 59 HA -0.03 0.16 0.92 -0.75 4.18 4.47 2cw1A4 ILE 59 HB -0.01 -0.00 -0.02 -0.04 1.89 1.82 2cw1A4 ILE 59 HG12 -0.02 0.04 -0.09 -0.04 1.49 1.38 2cw1A4 ILE 59 HG13 -0.01 -0.03 -0.33 -0.04 1.21 0.80 2cw1A4 ILE 59 HG23 -0.02 -0.10 0.08 -0.04 0.93 0.84 2cw1A4 ILE 59 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 2cw1A4 THR 60 H -0.06 0.08 0.16 -0.55 8.28 7.91 2cw1A4 THR 60 HA -0.03 0.43 1.04 -0.75 4.39 5.08 2cw1A4 THR 60 HB -0.27 -0.06 -0.02 -0.04 4.32 3.93 2cw1A4 THR 60 HG23 -0.17 -0.04 -0.03 -0.04 1.22 0.95 2cw1A4 GLN 61 H 0.08 0.43 0.17 -0.55 8.47 8.60 2cw1A4 GLN 61 HA 0.12 0.08 0.45 -0.75 4.36 4.26 2cw1A4 GLN 61 HB2 0.02 0.06 0.05 -0.04 2.15 2.24 2cw1A4 GLN 61 HB3 0.02 0.14 -0.06 -0.04 2.02 2.08 2cw1A4 GLN 61 HG2 0.02 -0.01 -0.33 -0.04 2.40 2.05 2cw1A4 GLN 61 HG3 0.03 -0.04 -0.24 -0.04 2.39 2.10 2cw1A4 GLN 61 HE21 0.00 0.04 -0.17 -0.04 6.97 6.80 2cw1A4 GLN 61 HE22 -0.02 -0.04 -0.09 -0.04 7.69 7.50 2cw1A4 PRO 62 HA -0.25 -0.10 0.37 -0.51 4.44 3.96 2cw1A4 PRO 62 HB2 -0.11 0.20 0.01 -0.04 2.28 2.35 2cw1A4 PRO 62 HB3 -0.27 -0.04 0.10 -0.04 2.02 1.76 2cw1A4 PRO 62 HG2 -0.04 0.07 0.11 -0.04 2.03 2.14 2cw1A4 PRO 62 HG3 -0.03 0.03 0.08 -0.04 2.03 2.08 2cw1A4 PRO 62 HD2 0.02 0.11 0.21 -0.04 3.68 3.98 2cw1A4 PRO 62 HD3 0.08 0.11 0.16 -0.04 3.65 3.96 2cw1A4 PHE 63 H 0.08 0.02 0.21 -0.55 8.34 8.09 2cw1A4 PHE 63 HA -0.04 0.05 0.39 -0.75 4.62 4.27 2cw1A4 PHE 63 HB2 -0.05 0.02 0.26 -0.04 3.15 3.34 2cw1A4 PHE 63 HB3 -0.04 0.04 -0.03 -0.04 3.06 2.98 2cw1A4 PHE 63 HD2 -0.01 0.02 0.07 -0.04 7.28 7.32 2cw1A4 PHE 63 HE2 0.00 -0.07 0.05 -0.04 7.38 7.31 2cw1A4 PHE 63 HZ 0.00 -0.05 0.03 -0.04 7.32 7.26 2cw1A4 PRO 64 HA -0.09 0.10 0.42 -0.51 4.44 4.36 2cw1A4 PRO 64 HB2 -0.14 -0.01 0.09 -0.04 2.28 2.18 2cw1A4 PRO 64 HB3 -0.13 0.01 0.10 -0.04 2.02 1.96 2cw1A4 PRO 64 HG2 -0.40 -0.04 0.11 -0.04 2.03 1.66 2cw1A4 PRO 64 HG3 -0.30 0.06 0.10 -0.04 2.03 1.85 2cw1A4 PRO 64 HD2 -1.26 0.01 0.21 -0.04 3.68 2.60 2cw1A4 PRO 64 HD3 -0.93 0.10 0.23 -0.04 3.65 3.00 2cw1A4 PRO 65 HA 0.03 0.07 0.10 -0.51 4.44 4.13 2cw1A4 PRO 65 HB2 0.18 -0.07 -0.24 -0.04 2.28 2.11 2cw1A4 PRO 65 HB3 0.08 0.28 -0.18 -0.04 2.02 2.16 2cw1A4 PRO 65 HG2 0.32 -0.18 0.11 -0.04 2.03 2.24 2cw1A4 PRO 65 HG3 0.08 0.06 0.07 -0.04 2.03 2.20 2cw1A4 PRO 65 HD2 0.17 0.04 0.03 -0.04 3.68 3.88 2cw1A4 PRO 65 HD3 -0.11 0.10 0.15 -0.04 3.65 3.75