============================================================================= 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. TYR 4 0.840 53.425 14.195 -28.463 -99.200 -91.000 HIS 31 0.900 37.574 0.579 5.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1debB1 ALA 3 HA 0.01 -0.02 0.14 -0.75 4.34 3.72 1debB1 ALA 3 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 1debB1 ALA 4 H 0.01 0.21 0.09 -0.55 8.40 8.16 1debB1 ALA 4 HA 0.01 0.06 0.60 -0.75 4.34 4.25 1debB1 ALA 4 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 1debB1 SER 5 H 0.01 0.07 0.16 -0.55 8.46 8.16 1debB1 SER 5 HA 0.05 0.25 0.59 -0.75 4.49 4.63 1debB1 SER 5 HB2 0.03 0.16 0.12 -0.04 3.95 4.22 1debB1 SER 5 HB3 0.02 -0.02 0.12 -0.04 3.93 4.01 1debB1 TYR 6 H 0.16 0.21 0.20 -0.55 8.29 8.31 1debB1 TYR 6 HA 0.00 0.18 0.50 -0.75 4.56 4.49 1debB1 TYR 6 HB2 0.00 0.09 0.16 -0.04 3.06 3.27 1debB1 TYR 6 HB3 0.00 -0.04 0.19 -0.04 2.98 3.09 1debB1 TYR 6 HD2 0.00 0.00 -0.06 -0.04 7.15 7.05 1debB1 TYR 6 HE2 0.00 0.03 -0.02 -0.04 6.85 6.82 1debB1 ASP 7 H 0.14 0.16 0.06 -0.55 8.40 8.22 1debB1 ASP 7 HA -0.03 0.13 0.40 -0.75 4.63 4.38 1debB1 ASP 7 HB2 0.09 0.02 0.13 -0.04 2.71 2.92 1debB1 ASP 7 HB3 0.03 0.03 -0.00 -0.04 2.70 2.72 1debB1 GLN 8 H -0.01 0.00 -0.83 -0.55 8.47 7.09 1debB1 GLN 8 HA -0.03 0.11 0.52 -0.75 4.36 4.21 1debB1 GLN 8 HB2 -0.00 0.06 0.08 -0.04 2.15 2.24 1debB1 GLN 8 HB3 -0.01 0.07 -0.01 -0.04 2.02 2.03 1debB1 GLN 8 HG2 -0.00 0.06 -0.01 -0.04 2.40 2.41 1debB1 GLN 8 HG3 0.01 -0.08 -0.03 -0.04 2.39 2.24 1debB1 GLN 8 HE21 0.00 0.07 0.02 -0.04 6.97 7.02 1debB1 GLN 8 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 1debB1 LEU 9 H -0.09 0.50 0.01 -0.55 8.37 8.24 1debB1 LEU 9 HA -0.06 0.06 0.46 -0.75 4.35 4.06 1debB1 LEU 9 HB2 -0.21 0.09 0.19 -0.04 1.64 1.66 1debB1 LEU 9 HB3 -0.11 -0.02 0.05 -0.04 1.64 1.51 1debB1 LEU 9 HG -0.03 0.13 -0.01 -0.04 1.64 1.69 1debB1 LEU 9 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.86 1debB1 LEU 9 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.83 1debB1 LEU 10 H -0.20 0.38 -0.41 -0.55 8.37 7.59 1debB1 LEU 10 HA -0.15 0.02 0.37 -0.75 4.35 3.83 1debB1 LEU 10 HB2 -0.32 0.15 0.15 -0.04 1.64 1.58 1debB1 LEU 10 HB3 -0.10 0.25 0.16 -0.04 1.64 1.92 1debB1 LEU 10 HG -0.06 -0.01 -0.02 -0.04 1.64 1.51 1debB1 LEU 10 HD13 -0.16 -0.01 0.03 -0.04 0.93 0.76 1debB1 LEU 10 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.82 1debB1 LYS 11 H -0.06 0.43 -0.04 -0.55 8.42 8.20 1debB1 LYS 11 HA -0.03 0.02 0.48 -0.75 4.32 4.05 1debB1 LYS 11 HB2 -0.02 0.04 0.15 -0.04 1.87 1.99 1debB1 LYS 11 HB3 -0.02 0.06 0.13 -0.04 1.79 1.92 1debB1 LYS 11 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.35 1debB1 LYS 11 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.47 1debB1 LYS 11 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 1debB1 LYS 11 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 1debB1 LYS 11 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1debB1 LYS 11 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1debB1 GLN 12 H -0.05 0.36 -0.51 -0.55 8.47 7.73 1debB1 GLN 12 HA -0.02 -0.00 0.44 -0.75 4.36 4.01 1debB1 GLN 12 HB2 -0.04 0.15 0.25 -0.04 2.15 2.47 1debB1 GLN 12 HB3 -0.03 -0.06 0.04 -0.04 2.02 1.93 1debB1 GLN 12 HG2 -0.02 -0.06 0.03 -0.04 2.40 2.31 1debB1 GLN 12 HG3 -0.03 0.17 0.06 -0.04 2.39 2.56 1debB1 GLN 12 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.89 1debB1 GLN 12 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.60 1debB1 VAL 13 H -0.05 0.46 -0.06 -0.55 8.24 8.03 1debB1 VAL 13 HA -0.03 0.03 0.44 -0.75 4.13 3.82 1debB1 VAL 13 HB -0.05 0.08 0.20 -0.04 2.12 2.31 1debB1 VAL 13 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.80 1debB1 VAL 13 HG23 -0.06 0.05 0.04 -0.04 0.95 0.93 1debB1 GLU 14 H -0.03 0.42 -0.09 -0.55 8.60 8.35 1debB1 GLU 14 HA -0.02 -0.01 0.30 -0.75 4.29 3.81 1debB1 GLU 14 HB2 -0.02 0.11 0.10 -0.04 2.09 2.24 1debB1 GLU 14 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.94 1debB1 GLU 14 HG2 -0.02 -0.05 0.06 -0.04 2.34 2.30 1debB1 GLU 14 HG3 -0.03 0.19 0.18 -0.04 2.34 2.64 1debB1 ALA 15 H -0.02 0.51 -0.22 -0.55 8.40 8.13 1debB1 ALA 15 HA -0.01 0.01 0.48 -0.75 4.34 4.06 1debB1 ALA 15 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1debB1 LEU 16 H -0.01 0.60 -0.01 -0.55 8.37 8.40 1debB1 LEU 16 HA -0.01 -0.02 0.50 -0.75 4.35 4.07 1debB1 LEU 16 HB2 -0.01 0.22 0.25 -0.04 1.64 2.05 1debB1 LEU 16 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 1debB1 LEU 16 HG -0.01 0.00 0.11 -0.04 1.64 1.70 1debB1 LEU 16 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 1debB1 LEU 16 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 1debB1 LYS 17 H -0.01 0.69 -0.11 -0.55 8.42 8.43 1debB1 LYS 17 HA -0.01 -0.00 0.44 -0.75 4.32 4.00 1debB1 LYS 17 HB2 -0.01 0.08 0.10 -0.04 1.87 2.00 1debB1 LYS 17 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 1debB1 LYS 17 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.37 1debB1 LYS 17 HG3 -0.01 0.14 -0.06 -0.04 1.46 1.48 1debB1 LYS 17 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1debB1 LYS 17 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 1debB1 LYS 17 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1debB1 LYS 17 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.87 1debB1 MET 18 H -0.01 0.58 -0.14 -0.55 8.47 8.35 1debB1 MET 18 HA -0.00 -0.00 0.44 -0.75 4.52 4.20 1debB1 MET 18 HB2 -0.01 0.04 0.17 -0.04 2.15 2.32 1debB1 MET 18 HB3 -0.01 0.14 0.25 -0.04 2.03 2.37 1debB1 MET 18 HG2 -0.00 -0.03 -0.15 -0.04 2.63 2.40 1debB1 MET 18 HG3 -0.00 -0.04 0.05 -0.04 2.56 2.53 1debB1 MET 18 HE3 -0.00 0.00 0.01 -0.04 2.10 2.06 1debB1 GLU 19 H -0.01 0.65 -0.01 -0.55 8.60 8.69 1debB1 GLU 19 HA -0.00 -0.01 0.42 -0.75 4.29 3.95 1debB1 GLU 19 HB2 -0.01 0.14 0.22 -0.04 2.09 2.40 1debB1 GLU 19 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.91 1debB1 GLU 19 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.32 1debB1 GLU 19 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 1debB1 ASN 20 H -0.00 0.71 -0.10 -0.55 8.53 8.59 1debB1 ASN 20 HA -0.00 -0.02 0.44 -0.75 4.76 4.42 1debB1 ASN 20 HB2 -0.00 0.11 0.17 -0.04 2.88 3.11 1debB1 ASN 20 HB3 -0.00 -0.07 0.04 -0.04 2.79 2.72 1debB1 ASN 20 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 1debB1 ASN 20 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.65 1debB1 SER 21 H -0.00 0.57 -0.22 -0.55 8.46 8.26 1debB1 SER 21 HA -0.00 -0.02 0.46 -0.75 4.49 4.18 1debB1 SER 21 HB2 -0.00 0.22 0.22 -0.04 3.95 4.34 1debB1 SER 21 HB3 -0.00 0.09 0.16 -0.04 3.93 4.14 1debB1 ASN 22 H -0.00 0.50 -0.10 -0.55 8.53 8.39 1debB1 ASN 22 HA 0.00 0.01 0.46 -0.75 4.76 4.47 1debB1 ASN 22 HB2 0.00 0.12 0.17 -0.04 2.88 3.14 1debB1 ASN 22 HB3 0.00 -0.06 0.02 -0.04 2.79 2.72 1debB1 ASN 22 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.93 1debB1 ASN 22 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 1debB1 LEU 23 H -0.00 0.56 -0.10 -0.55 8.37 8.29 1debB1 LEU 23 HA 0.00 0.01 0.50 -0.75 4.35 4.11 1debB1 LEU 23 HB2 -0.00 0.12 0.19 -0.04 1.64 1.91 1debB1 LEU 23 HB3 0.00 -0.05 0.07 -0.04 1.64 1.61 1debB1 LEU 23 HG -0.00 0.17 0.12 -0.04 1.64 1.89 1debB1 LEU 23 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1debB1 LEU 23 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1debB1 ARG 24 H -0.00 0.61 -0.12 -0.55 8.46 8.40 1debB1 ARG 24 HA -0.00 -0.01 0.40 -0.75 4.34 3.97 1debB1 ARG 24 HB2 -0.00 0.15 0.19 -0.04 1.90 2.20 1debB1 ARG 24 HB3 -0.00 -0.06 0.04 -0.04 1.80 1.73 1debB1 ARG 24 HG2 -0.00 -0.07 0.06 -0.04 1.67 1.61 1debB1 ARG 24 HG3 -0.00 0.32 0.11 -0.04 1.67 2.05 1debB1 ARG 24 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.19 1debB1 ARG 24 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 1debB1 GLN 25 H -0.00 0.50 -0.14 -0.55 8.47 8.28 1debB1 GLN 25 HA -0.00 0.00 0.46 -0.75 4.36 4.06 1debB1 GLN 25 HB2 -0.00 0.05 0.16 -0.04 2.15 2.32 1debB1 GLN 25 HB3 0.00 0.13 0.18 -0.04 2.02 2.29 1debB1 GLN 25 HG2 0.00 0.00 0.02 -0.04 2.40 2.39 1debB1 GLN 25 HG3 0.01 -0.04 -0.10 -0.04 2.39 2.21 1debB1 GLN 25 HE21 -0.01 0.01 0.05 -0.04 6.97 6.99 1debB1 GLN 25 HE22 -0.00 -0.10 0.13 -0.04 7.69 7.68 1debB1 GLU 26 H 0.00 0.55 -0.23 -0.55 8.60 8.38 1debB1 GLU 26 HA 0.02 -0.02 0.49 -0.75 4.29 4.02 1debB1 GLU 26 HB2 0.01 0.16 0.24 -0.04 2.09 2.45 1debB1 GLU 26 HB3 0.02 -0.07 0.04 -0.04 1.99 1.94 1debB1 GLU 26 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 1debB1 GLU 26 HG3 0.01 0.23 0.11 -0.04 2.34 2.64 1debB1 LEU 27 H 0.00 0.63 -0.03 -0.55 8.37 8.43 1debB1 LEU 27 HA 0.00 0.00 0.45 -0.75 4.35 4.05 1debB1 LEU 27 HB2 -0.00 0.13 0.19 -0.04 1.64 1.92 1debB1 LEU 27 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.58 1debB1 LEU 27 HG 0.00 0.10 0.04 -0.04 1.64 1.74 1debB1 LEU 27 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1debB1 LEU 27 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1debB1 GLU 28 H -0.01 0.54 -0.21 -0.55 8.60 8.37 1debB1 GLU 28 HA -0.03 0.01 0.49 -0.75 4.29 4.00 1debB1 GLU 28 HB2 -0.02 0.15 0.23 -0.04 2.09 2.41 1debB1 GLU 28 HB3 -0.03 -0.07 0.05 -0.04 1.99 1.91 1debB1 GLU 28 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.27 1debB1 GLU 28 HG3 -0.01 0.12 0.01 -0.04 2.34 2.42 1debB1 ASP 29 H -0.02 0.75 0.10 -0.55 8.40 8.69 1debB1 ASP 29 HA -0.11 -0.02 0.40 -0.75 4.63 4.15 1debB1 ASP 29 HB2 0.06 0.06 0.18 -0.04 2.71 2.96 1debB1 ASP 29 HB3 0.13 -0.05 0.08 -0.04 2.70 2.81 1debB1 ASN 30 H 0.01 0.71 -0.20 -0.55 8.53 8.51 1debB1 ASN 30 HA 0.16 -0.04 0.37 -0.75 4.76 4.50 1debB1 ASN 30 HB2 0.05 -0.00 0.13 -0.04 2.88 3.01 1debB1 ASN 30 HB3 0.01 0.12 0.19 -0.04 2.79 3.07 1debB1 ASN 30 HD21 0.04 -0.02 0.01 -0.04 7.03 7.01 1debB1 ASN 30 HD22 0.05 0.00 0.03 -0.04 7.74 7.79 1debB1 SER 31 H -0.05 0.54 -0.24 -0.55 8.46 8.16 1debB1 SER 31 HA -0.03 -0.04 0.44 -0.75 4.49 4.10 1debB1 SER 31 HB2 -0.03 0.15 0.22 -0.04 3.95 4.25 1debB1 SER 31 HB3 -0.06 0.11 0.22 -0.04 3.93 4.16 1debB1 ASN 32 H -0.19 0.57 -0.06 -0.55 8.53 8.31 1debB1 ASN 32 HA -0.10 -0.03 0.43 -0.75 4.76 4.31 1debB1 ASN 32 HB2 -0.53 0.18 0.17 -0.04 2.88 2.66 1debB1 ASN 32 HB3 -0.18 -0.07 0.05 -0.04 2.79 2.55 1debB1 ASN 32 HD21 -0.08 -0.05 -0.05 -0.04 7.03 6.81 1debB1 ASN 32 HD22 -0.16 -0.01 0.05 -0.04 7.74 7.58 1debB1 HIS 33 H -0.48 0.44 -0.16 -0.55 8.41 7.66 1debB1 HIS 33 HA -0.00 0.01 0.53 -0.75 4.63 4.42 1debB1 HIS 33 HB2 -0.00 0.10 0.14 -0.04 3.26 3.46 1debB1 HIS 33 HB3 -0.00 -0.05 0.09 -0.04 3.20 3.19 1debB1 HIS 33 HD2 -0.00 -0.03 -0.04 -0.04 6.97 6.85 1debB1 HIS 33 HE1 -0.00 -0.08 -0.05 -0.04 7.75 7.58 1debB1 LEU 34 H 0.01 0.56 -0.09 -0.55 8.37 8.31 1debB1 LEU 34 HA 0.03 -0.01 0.37 -0.75 4.35 3.99 1debB1 LEU 34 HB2 -0.00 0.19 0.26 -0.04 1.64 2.05 1debB1 LEU 34 HB3 0.01 -0.07 0.03 -0.04 1.64 1.56 1debB1 LEU 34 HG 0.03 0.20 0.05 -0.04 1.64 1.87 1debB1 LEU 34 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.87 1debB1 LEU 34 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 1debB1 THR 35 H -0.01 0.65 -0.04 -0.55 8.28 8.33 1debB1 THR 35 HA -0.00 -0.01 0.41 -0.75 4.39 4.04 1debB1 THR 35 HB -0.02 0.13 0.19 -0.04 4.32 4.59 1debB1 THR 35 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 1debB1 LYS 36 H 0.01 0.52 -0.08 -0.55 8.42 8.32 1debB1 LYS 36 HA 0.01 -0.03 0.39 -0.75 4.32 3.94 1debB1 LYS 36 HB2 0.03 0.03 0.17 -0.04 1.87 2.06 1debB1 LYS 36 HB3 0.05 0.16 0.19 -0.04 1.79 2.15 1debB1 LYS 36 HG2 0.03 -0.00 -0.21 -0.04 1.46 1.24 1debB1 LYS 36 HG3 0.02 -0.06 0.07 -0.04 1.46 1.45 1debB1 LYS 36 HD2 0.04 -0.00 0.03 -0.04 1.69 1.71 1debB1 LYS 36 HD3 0.06 0.02 0.02 -0.04 1.68 1.73 1debB1 LYS 36 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1debB1 LYS 36 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.97 1debB1 LEU 37 H 0.03 0.53 -0.26 -0.55 8.37 8.12 1debB1 LEU 37 HA 0.02 -0.01 0.51 -0.75 4.35 4.12 1debB1 LEU 37 HB2 0.03 0.17 0.22 -0.04 1.64 2.02 1debB1 LEU 37 HB3 0.02 -0.07 0.03 -0.04 1.64 1.57 1debB1 LEU 37 HG 0.03 0.02 0.05 -0.04 1.64 1.70 1debB1 LEU 37 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.87 1debB1 LEU 37 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 1debB1 GLU 38 H 0.01 0.65 0.01 -0.55 8.60 8.73 1debB1 GLU 38 HA 0.01 -0.01 0.55 -0.75 4.29 4.08 1debB1 GLU 38 HB2 0.00 0.07 0.21 -0.04 2.09 2.33 1debB1 GLU 38 HB3 0.00 -0.08 0.07 -0.04 1.99 1.95 1debB1 GLU 38 HG2 0.01 -0.07 0.04 -0.04 2.34 2.27 1debB1 GLU 38 HG3 0.01 0.22 0.11 -0.04 2.34 2.63 1debB1 THR 39 H 0.01 0.79 0.01 -0.55 8.28 8.54 1debB1 THR 39 HA 0.00 0.00 0.43 -0.75 4.39 4.07 1debB1 THR 39 HB 0.01 0.12 0.14 -0.04 4.32 4.54 1debB1 THR 39 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.12 1debB1 GLU 40 H 0.01 0.53 -0.18 -0.55 8.60 8.41 1debB1 GLU 40 HA 0.00 0.00 0.42 -0.75 4.29 3.96 1debB1 GLU 40 HB2 0.01 0.04 0.15 -0.04 2.09 2.25 1debB1 GLU 40 HB3 0.01 0.13 0.18 -0.04 1.99 2.27 1debB1 GLU 40 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 1debB1 GLU 40 HG3 0.00 -0.01 -0.16 -0.04 2.34 2.13 1debB1 ALA 41 H 0.01 0.53 -0.13 -0.55 8.40 8.26 1debB1 ALA 41 HA 0.00 0.01 0.47 -0.75 4.34 4.07 1debB1 ALA 41 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1debB1 SER 42 H 0.00 0.65 -0.06 -0.55 8.46 8.51 1debB1 SER 42 HA 0.00 -0.01 0.42 -0.75 4.49 4.15 1debB1 SER 42 HB2 0.00 0.14 0.19 -0.04 3.95 4.24 1debB1 SER 42 HB3 0.00 -0.06 0.04 -0.04 3.93 3.87 1debB1 ASN 43 H 0.00 0.56 -0.20 -0.55 8.53 8.35 1debB1 ASN 43 HA 0.00 -0.00 0.42 -0.75 4.76 4.42 1debB1 ASN 43 HB2 0.00 0.14 0.16 -0.04 2.88 3.14 1debB1 ASN 43 HB3 0.00 0.09 0.13 -0.04 2.79 2.96 1debB1 ASN 43 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 1debB1 ASN 43 HD22 0.00 0.03 -0.09 -0.04 7.74 7.64 1debB1 MET 44 H 0.00 0.58 -0.14 -0.55 8.47 8.36 1debB1 MET 44 HA 0.00 -0.02 0.42 -0.75 4.52 4.17 1debB1 MET 44 HB2 0.00 0.18 0.23 -0.04 2.15 2.53 1debB1 MET 44 HB3 0.00 0.09 0.17 -0.04 2.03 2.25 1debB1 MET 44 HG2 0.00 -0.02 0.00 -0.04 2.63 2.57 1debB1 MET 44 HG3 0.00 -0.06 0.08 -0.04 2.56 2.55 1debB1 MET 44 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 1debB1 LYS 45 H 0.00 0.63 -0.09 -0.55 8.42 8.40 1debB1 LYS 45 HA 0.00 -0.01 0.42 -0.75 4.32 3.98 1debB1 LYS 45 HB2 0.00 0.07 0.13 -0.04 1.87 2.03 1debB1 LYS 45 HB3 0.00 0.11 0.17 -0.04 1.79 2.04 1debB1 LYS 45 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.33 1debB1 LYS 45 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 1debB1 LYS 45 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1debB1 LYS 45 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 1debB1 LYS 45 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1debB1 LYS 45 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 1debB1 GLU 46 H 0.00 0.68 -0.06 -0.55 8.60 8.67 1debB1 GLU 46 HA 0.00 -0.01 0.45 -0.75 4.29 3.98 1debB1 GLU 46 HB2 0.00 -0.00 0.13 -0.04 2.09 2.18 1debB1 GLU 46 HB3 0.00 0.11 0.22 -0.04 1.99 2.28 1debB1 GLU 46 HG2 0.00 -0.02 0.00 -0.04 2.34 2.28 1debB1 GLU 46 HG3 0.00 0.00 -0.17 -0.04 2.34 2.13 1debB1 VAL 47 H 0.00 0.66 -0.11 -0.55 8.24 8.25 1debB1 VAL 47 HA 0.00 0.01 0.51 -0.75 4.13 3.90 1debB1 VAL 47 HB 0.00 0.12 0.19 -0.04 2.12 2.38 1debB1 VAL 47 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.80 1debB1 VAL 47 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 1debB1 LEU 48 H 0.00 0.61 -0.07 -0.55 8.37 8.37 1debB1 LEU 48 HA 0.00 -0.00 0.45 -0.75 4.35 4.04 1debB1 LEU 48 HB2 0.00 0.13 0.17 -0.04 1.64 1.90 1debB1 LEU 48 HB3 0.00 -0.06 0.06 -0.04 1.64 1.60 1debB1 LEU 48 HG 0.00 0.21 0.12 -0.04 1.64 1.93 1debB1 LEU 48 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1debB1 LEU 48 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1debB1 LYS 49 H 0.00 0.41 -0.35 -0.55 8.42 7.92 1debB1 LYS 49 HA 0.00 0.02 0.44 -0.75 4.32 4.02 1debB1 LYS 49 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 1debB1 LYS 49 HB3 0.00 0.21 0.22 -0.04 1.79 2.18 1debB1 LYS 49 HG2 0.00 0.01 -0.25 -0.04 1.46 1.18 1debB1 LYS 49 HG3 0.00 -0.05 0.01 -0.04 1.46 1.38 1debB1 LYS 49 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1debB1 LYS 49 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1debB1 LYS 49 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1debB1 LYS 49 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1debB1 GLN 50 H 0.00 0.44 -0.05 -0.55 8.47 8.31 1debB1 GLN 50 HA 0.00 0.03 0.38 -0.75 4.36 4.02 1debB1 GLN 50 HB2 0.00 0.07 0.16 -0.04 2.15 2.35 1debB1 GLN 50 HB3 0.00 -0.03 0.03 -0.04 2.02 1.98 1debB1 GLN 50 HG2 0.00 0.28 0.15 -0.04 2.40 2.79 1debB1 GLN 50 HG3 0.00 -0.06 0.03 -0.04 2.39 2.33 1debB1 GLN 50 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 1debB1 GLN 50 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1debB1 LEU 51 H 0.00 0.51 -0.24 -0.55 8.37 8.10 1debB1 LEU 51 HA 0.00 0.01 0.37 -0.75 4.35 3.97 1debB1 LEU 51 HB2 0.00 0.09 0.16 -0.04 1.64 1.85 1debB1 LEU 51 HB3 0.00 -0.07 0.01 -0.04 1.64 1.54 1debB1 LEU 51 HG 0.00 0.21 0.05 -0.04 1.64 1.86 1debB1 LEU 51 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 1debB1 LEU 51 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1debB1 GLN 52 H 0.00 0.57 -0.18 -0.55 8.47 8.31 1debB1 GLN 52 HA 0.00 -0.06 0.39 -0.75 4.36 3.94 1debB1 GLN 52 HB2 0.00 0.13 0.20 -0.04 2.15 2.45 1debB1 GLN 52 HB3 0.00 0.08 0.14 -0.04 2.02 2.20 1debB1 GLN 52 HG2 0.00 0.00 -0.06 -0.04 2.40 2.31 1debB1 GLN 52 HG3 0.00 -0.07 0.09 -0.04 2.39 2.37 1debB1 GLN 52 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 1debB1 GLN 52 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1debB1 GLY 53 H 0.00 0.48 -0.25 -0.55 8.43 8.11 1debB1 GLY 53 HA2 0.00 0.05 0.46 -0.51 4.01 4.01 1debB1 GLY 53 HA3 0.00 -0.04 0.34 -0.51 4.01 3.80 1debB1 SER 54 H 0.00 0.27 -0.79 -0.55 8.46 7.39 1debB1 SER 54 HA 0.00 0.11 0.91 -0.75 4.49 4.75 1debB1 SER 54 HB2 0.00 0.09 0.16 -0.04 3.95 4.17 1debB1 SER 54 HB3 0.00 -0.13 0.02 -0.04 3.93 3.78 1debB1 ILE 55 H 0.00 0.18 0.06 -0.55 8.25 7.95 1debB1 ILE 55 HA 0.00 0.18 0.63 -0.75 4.18 4.24 1debB1 ILE 55 HB 0.00 0.00 0.03 -0.04 1.89 1.88 1debB1 ILE 55 HG12 0.00 -0.03 0.02 -0.04 1.49 1.44 1debB1 ILE 55 HG13 0.00 -0.01 0.06 -0.04 1.21 1.22 1debB1 ILE 55 HG23 0.00 0.01 0.08 -0.04 0.93 0.98 1debB1 ILE 55 HD13 0.00 0.01 -0.01 -0.04 0.88 0.85