============================================================================= 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 31 1.000 3.787 -11.761 -7.386 -99.200 -91.000 PHE 48 1.000 -5.080 2.128 6.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l1cA1 MET 1 HA 0.01 0.02 0.20 -0.75 4.52 3.99 1l1cA1 MET 1 HB2 0.01 0.01 0.03 -0.04 2.15 2.16 1l1cA1 MET 1 HB3 0.01 -0.11 0.07 -0.04 2.03 1.95 1l1cA1 MET 1 HG2 0.01 -0.01 0.02 -0.04 2.63 2.60 1l1cA1 MET 1 HG3 0.01 -0.00 0.05 -0.04 2.56 2.58 1l1cA1 MET 1 HE3 0.01 -0.01 -0.07 -0.04 2.10 2.00 1l1cA1 LYS 2 H 0.01 0.17 0.17 -0.55 8.42 8.21 1l1cA1 LYS 2 HA 0.00 0.27 0.30 -0.75 4.32 4.14 1l1cA1 LYS 2 HB2 -0.00 -0.01 -0.08 -0.04 1.87 1.73 1l1cA1 LYS 2 HB3 0.00 0.23 -0.26 -0.04 1.79 1.72 1l1cA1 LYS 2 HG2 0.00 -0.12 0.10 -0.04 1.46 1.41 1l1cA1 LYS 2 HG3 0.00 -0.05 -0.17 -0.04 1.46 1.20 1l1cA1 LYS 2 HD2 0.00 0.01 -0.10 -0.04 1.69 1.56 1l1cA1 LYS 2 HD3 0.00 0.05 -0.24 -0.04 1.68 1.45 1l1cA1 LYS 2 HE2 0.00 0.07 -0.05 -0.04 2.99 2.97 1l1cA1 LYS 2 HE3 0.00 -0.16 0.07 -0.04 2.99 2.86 1l1cA1 ILE 3 H -0.00 0.54 0.08 -0.55 8.25 8.31 1l1cA1 ILE 3 HA 0.00 0.18 0.74 -0.75 4.18 4.35 1l1cA1 ILE 3 HB -0.01 -0.13 0.38 -0.04 1.89 2.09 1l1cA1 ILE 3 HG12 -0.00 -0.04 -0.08 -0.04 1.49 1.33 1l1cA1 ILE 3 HG13 -0.00 -0.08 -0.21 -0.04 1.21 0.87 1l1cA1 ILE 3 HG23 -0.01 -0.00 -0.21 -0.04 0.93 0.67 1l1cA1 ILE 3 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 1l1cA1 ALA 4 H 0.00 0.45 0.36 -0.55 8.40 8.66 1l1cA1 ALA 4 HA -0.00 0.09 0.47 -0.75 4.34 4.14 1l1cA1 ALA 4 HB3 0.00 -0.04 -0.09 -0.04 1.41 1.24 1l1cA1 LYS 5 H -0.00 0.34 0.09 -0.55 8.42 8.30 1l1cA1 LYS 5 HA -0.01 0.19 0.56 -0.75 4.32 4.31 1l1cA1 LYS 5 HB2 -0.00 -0.09 -0.32 -0.04 1.87 1.42 1l1cA1 LYS 5 HB3 -0.01 -0.03 -0.11 -0.04 1.79 1.60 1l1cA1 LYS 5 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 1l1cA1 LYS 5 HG3 -0.01 0.24 0.13 -0.04 1.46 1.78 1l1cA1 LYS 5 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.51 1l1cA1 LYS 5 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.63 1l1cA1 LYS 5 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 1l1cA1 LYS 5 HE3 -0.00 0.10 -0.20 -0.04 2.99 2.85 1l1cA1 VAL 6 H -0.01 0.29 0.12 -0.55 8.24 8.10 1l1cA1 VAL 6 HA -0.01 0.05 0.96 -0.75 4.13 4.38 1l1cA1 VAL 6 HB -0.01 0.01 -0.00 -0.04 2.12 2.07 1l1cA1 VAL 6 HG13 -0.00 0.05 -0.19 -0.04 0.97 0.78 1l1cA1 VAL 6 HG23 -0.01 0.02 -0.35 -0.04 0.95 0.57 1l1cA1 ILE 7 H -0.02 0.42 0.27 -0.55 8.25 8.37 1l1cA1 ILE 7 HA -0.01 0.19 0.82 -0.75 4.18 4.41 1l1cA1 ILE 7 HB -0.04 -0.01 0.01 -0.04 1.89 1.81 1l1cA1 ILE 7 HG12 -0.03 0.04 -0.23 -0.04 1.49 1.23 1l1cA1 ILE 7 HG13 -0.03 -0.07 -0.18 -0.04 1.21 0.89 1l1cA1 ILE 7 HG23 -0.03 0.01 -0.00 -0.04 0.93 0.87 1l1cA1 ILE 7 HD13 -0.06 0.00 -0.16 -0.04 0.88 0.62 1l1cA1 ASN 8 H -0.01 0.43 0.30 -0.55 8.53 8.70 1l1cA1 ASN 8 HA 0.01 0.17 0.47 -0.75 4.76 4.66 1l1cA1 ASN 8 HB2 0.00 -0.05 0.15 -0.04 2.88 2.94 1l1cA1 ASN 8 HB3 -0.01 0.28 -0.07 -0.04 2.79 2.95 1l1cA1 ASN 8 HD21 -0.02 0.10 -0.02 -0.04 7.03 7.04 1l1cA1 ASN 8 HD22 -0.03 0.04 -0.04 -0.04 7.74 7.67 1l1cA1 ASN 9 H 0.04 0.24 0.11 -0.55 8.53 8.37 1l1cA1 ASN 9 HA 0.08 0.08 0.09 -0.75 4.76 4.26 1l1cA1 ASN 9 HB2 0.05 0.02 0.10 -0.04 2.88 3.01 1l1cA1 ASN 9 HB3 0.11 -0.01 0.09 -0.04 2.79 2.93 1l1cA1 ASN 9 HD21 0.05 0.00 0.08 -0.04 7.03 7.12 1l1cA1 ASN 9 HD22 0.10 0.07 0.04 -0.04 7.74 7.91 1l1cA1 ASN 10 H 0.01 -0.01 -0.61 -0.55 8.53 7.37 1l1cA1 ASN 10 HA 0.02 -0.05 0.89 -0.75 4.76 4.87 1l1cA1 ASN 10 HB2 -0.00 0.00 0.05 -0.04 2.88 2.89 1l1cA1 ASN 10 HB3 0.01 0.35 0.38 -0.04 2.79 3.48 1l1cA1 ASN 10 HD21 -0.01 0.05 0.01 -0.04 7.03 7.05 1l1cA1 ASN 10 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 1l1cA1 VAL 11 H -0.01 0.05 0.09 -0.55 8.24 7.82 1l1cA1 VAL 11 HA -0.02 0.45 1.12 -0.75 4.13 4.93 1l1cA1 VAL 11 HB -0.05 -0.09 0.05 -0.04 2.12 1.99 1l1cA1 VAL 11 HG13 -0.11 0.01 -0.21 -0.04 0.97 0.62 1l1cA1 VAL 11 HG23 -0.06 -0.01 -0.15 -0.04 0.95 0.69 1l1cA1 ILE 12 H -0.01 0.53 0.26 -0.55 8.25 8.48 1l1cA1 ILE 12 HA -0.01 -0.11 0.86 -0.75 4.18 4.17 1l1cA1 ILE 12 HB -0.00 0.23 0.20 -0.04 1.89 2.28 1l1cA1 ILE 12 HG12 0.01 0.01 -0.16 -0.04 1.49 1.31 1l1cA1 ILE 12 HG13 0.01 0.01 0.15 -0.04 1.21 1.34 1l1cA1 ILE 12 HG23 0.00 -0.02 -0.27 -0.04 0.93 0.60 1l1cA1 ILE 12 HD13 0.01 0.00 -0.22 -0.04 0.88 0.63 1l1cA1 SER 13 H -0.01 0.65 0.17 -0.55 8.46 8.73 1l1cA1 SER 13 HA 0.01 0.24 0.95 -0.75 4.49 4.93 1l1cA1 SER 13 HB2 -0.01 -0.07 0.00 -0.04 3.95 3.83 1l1cA1 SER 13 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85 1l1cA1 VAL 14 H 0.02 0.63 0.46 -0.55 8.24 8.80 1l1cA1 VAL 14 HA 0.01 -0.06 0.84 -0.75 4.13 4.17 1l1cA1 VAL 14 HB 0.01 0.08 -0.10 -0.04 2.12 2.07 1l1cA1 VAL 14 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 1l1cA1 VAL 14 HG23 0.01 -0.03 0.02 -0.04 0.95 0.91 1l1cA1 VAL 15 H 0.01 0.24 0.24 -0.55 8.24 8.18 1l1cA1 VAL 15 HA 0.01 0.33 1.06 -0.75 4.13 4.78 1l1cA1 VAL 15 HB 0.01 0.00 0.13 -0.04 2.12 2.21 1l1cA1 VAL 15 HG13 0.01 0.06 -0.10 -0.04 0.97 0.89 1l1cA1 VAL 15 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.76 1l1cA1 ASN 16 H 0.01 0.22 0.22 -0.55 8.53 8.43 1l1cA1 ASN 16 HA 0.01 0.27 0.76 -0.75 4.76 5.04 1l1cA1 ASN 16 HB2 0.01 -0.06 0.22 -0.04 2.88 3.00 1l1cA1 ASN 16 HB3 0.01 0.10 0.04 -0.04 2.79 2.90 1l1cA1 ASN 16 HD21 0.01 0.09 0.02 -0.04 7.03 7.11 1l1cA1 ASN 16 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 1l1cA1 GLU 17 H 0.00 0.18 0.17 -0.55 8.60 8.41 1l1cA1 GLU 17 HA 0.00 0.17 0.46 -0.75 4.29 4.17 1l1cA1 GLU 17 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 1l1cA1 GLU 17 HB3 0.00 -0.03 0.10 -0.04 1.99 2.02 1l1cA1 GLU 17 HG2 0.00 0.03 0.13 -0.04 2.34 2.47 1l1cA1 GLU 17 HG3 0.00 0.02 0.04 -0.04 2.34 2.37 1l1cA1 GLN 18 H 0.00 -0.01 -0.19 -0.55 8.47 7.73 1l1cA1 GLN 18 HA 0.00 0.15 0.43 -0.75 4.36 4.19 1l1cA1 GLN 18 HB2 0.00 -0.10 0.07 -0.04 2.15 2.08 1l1cA1 GLN 18 HB3 0.00 0.05 -0.01 -0.04 2.02 2.03 1l1cA1 GLN 18 HG2 0.00 0.03 0.02 -0.04 2.40 2.41 1l1cA1 GLN 18 HG3 0.00 0.07 0.02 -0.04 2.39 2.45 1l1cA1 GLN 18 HE21 0.00 0.10 -0.15 -0.04 6.97 6.88 1l1cA1 GLN 18 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1l1cA1 GLY 19 H 0.01 0.17 -0.51 -0.55 8.43 7.55 1l1cA1 GLY 19 HA2 0.00 0.06 0.22 -0.51 4.01 3.79 1l1cA1 GLY 19 HA3 0.00 0.15 0.56 -0.51 4.01 4.22 1l1cA1 LYS 20 H 0.01 -0.10 -0.11 -0.55 8.42 7.66 1l1cA1 LYS 20 HA 0.01 0.22 0.79 -0.75 4.32 4.59 1l1cA1 LYS 20 HB2 0.01 -0.11 -0.03 -0.04 1.87 1.70 1l1cA1 LYS 20 HB3 0.01 0.05 -0.05 -0.04 1.79 1.76 1l1cA1 LYS 20 HG2 0.01 0.10 -0.15 -0.04 1.46 1.38 1l1cA1 LYS 20 HG3 0.01 0.01 -0.08 -0.04 1.46 1.36 1l1cA1 LYS 20 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 1l1cA1 LYS 20 HD3 0.01 -0.09 0.09 -0.04 1.68 1.65 1l1cA1 LYS 20 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1l1cA1 LYS 20 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1l1cA1 GLU 21 H 0.02 0.15 0.18 -0.55 8.60 8.40 1l1cA1 GLU 21 HA 0.02 0.19 0.79 -0.75 4.29 4.53 1l1cA1 GLU 21 HB2 0.01 0.05 0.05 -0.04 2.09 2.16 1l1cA1 GLU 21 HB3 0.02 -0.05 0.15 -0.04 1.99 2.06 1l1cA1 GLU 21 HG2 0.02 -0.02 -0.17 -0.04 2.34 2.12 1l1cA1 GLU 21 HG3 0.01 0.01 -0.02 -0.04 2.34 2.29 1l1cA1 LEU 22 H 0.03 0.74 0.46 -0.55 8.37 9.05 1l1cA1 LEU 22 HA 0.07 0.06 0.92 -0.75 4.35 4.64 1l1cA1 LEU 22 HB2 0.03 0.00 0.10 -0.04 1.64 1.73 1l1cA1 LEU 22 HB3 0.05 0.22 0.20 -0.04 1.64 2.08 1l1cA1 LEU 22 HG 0.03 -0.04 -0.67 -0.04 1.64 0.92 1l1cA1 LEU 22 HD13 0.02 0.03 0.02 -0.04 0.93 0.96 1l1cA1 LEU 22 HD23 0.02 0.02 -0.01 -0.04 0.89 0.89 1l1cA1 VAL 23 H 0.14 0.20 0.03 -0.55 8.24 8.06 1l1cA1 VAL 23 HA 0.02 0.25 1.07 -0.75 4.13 4.72 1l1cA1 VAL 23 HB 0.06 -0.05 0.04 -0.04 2.12 2.13 1l1cA1 VAL 23 HG13 -0.13 0.02 -0.21 -0.04 0.97 0.60 1l1cA1 VAL 23 HG23 -0.00 -0.02 -0.29 -0.04 0.95 0.59 1l1cA1 VAL 24 H 0.02 0.89 0.36 -0.55 8.24 8.96 1l1cA1 VAL 24 HA 0.09 0.17 1.03 -0.75 4.13 4.66 1l1cA1 VAL 24 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 1l1cA1 VAL 24 HG13 0.03 0.00 -0.21 -0.04 0.97 0.75 1l1cA1 VAL 24 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.70 1l1cA1 MET 25 H 0.10 0.85 0.38 -0.55 8.47 9.25 1l1cA1 MET 25 HA -0.01 0.10 0.84 -0.75 4.52 4.70 1l1cA1 MET 25 HB2 0.10 0.09 0.24 -0.04 2.15 2.54 1l1cA1 MET 25 HB3 0.02 -0.01 0.06 -0.04 2.03 2.05 1l1cA1 MET 25 HG2 -0.12 -0.09 -0.10 -0.04 2.63 2.28 1l1cA1 MET 25 HG3 -0.12 0.07 -0.09 -0.04 2.56 2.37 1l1cA1 MET 25 HE3 -0.82 -0.00 -0.09 -0.04 2.10 1.15 1l1cA1 GLY 26 H 0.01 0.55 0.44 -0.55 8.43 8.89 1l1cA1 GLY 26 HA2 0.03 0.01 0.58 -0.51 4.01 4.12 1l1cA1 GLY 26 HA3 0.02 0.23 0.44 -0.51 4.01 4.19 1l1cA1 ARG 27 H 0.02 0.30 0.18 -0.55 8.46 8.41 1l1cA1 ARG 27 HA 0.01 0.07 0.91 -0.75 4.34 4.59 1l1cA1 ARG 27 HB2 0.01 0.01 0.07 -0.04 1.90 1.94 1l1cA1 ARG 27 HB3 0.01 0.06 0.18 -0.04 1.80 2.01 1l1cA1 ARG 27 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 1l1cA1 ARG 27 HG3 -0.00 0.03 -0.01 -0.04 1.67 1.64 1l1cA1 ARG 27 HD2 0.00 0.08 -0.80 -0.04 3.22 2.46 1l1cA1 ARG 27 HD3 -0.00 -0.12 -0.01 -0.04 3.22 3.05 1l1cA1 GLY 28 H 0.02 0.10 0.10 -0.55 8.43 8.11 1l1cA1 GLY 28 HA2 0.06 -0.05 0.29 -0.51 4.01 3.80 1l1cA1 GLY 28 HA3 0.03 0.05 0.38 -0.51 4.01 3.95 1l1cA1 LEU 29 H 0.04 0.06 -0.27 -0.55 8.37 7.66 1l1cA1 LEU 29 HA 0.06 0.16 0.58 -0.75 4.35 4.39 1l1cA1 LEU 29 HB2 0.03 -0.04 -0.02 -0.04 1.64 1.56 1l1cA1 LEU 29 HB3 0.03 -0.02 -0.11 -0.04 1.64 1.50 1l1cA1 LEU 29 HG 0.03 -0.11 -0.26 -0.04 1.64 1.26 1l1cA1 LEU 29 HD13 0.02 -0.03 -0.35 -0.04 0.93 0.53 1l1cA1 LEU 29 HD23 0.02 0.04 -0.21 -0.04 0.89 0.69 1l1cA1 ALA 30 H 0.06 0.56 -0.07 -0.55 8.40 8.40 1l1cA1 ALA 30 HA 0.01 0.13 0.46 -0.75 4.34 4.19 1l1cA1 ALA 30 HB3 0.02 -0.08 -0.20 -0.04 1.41 1.11 1l1cA1 PHE 31 H 0.18 0.14 -0.38 -0.55 8.34 7.72 1l1cA1 PHE 31 HA -0.00 -0.07 0.38 -0.75 4.62 4.17 1l1cA1 PHE 31 HB2 -0.00 -0.11 0.11 -0.04 3.15 3.10 1l1cA1 PHE 31 HB3 -0.00 0.23 0.06 -0.04 3.06 3.31 1l1cA1 PHE 31 HD2 -0.00 0.00 -0.03 -0.04 7.28 7.21 1l1cA1 PHE 31 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.30 1l1cA1 PHE 31 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.25 1l1cA1 GLN 32 H -0.58 0.05 0.17 -0.55 8.47 7.57 1l1cA1 GLN 32 HA -0.48 -0.02 0.32 -0.75 4.36 3.43 1l1cA1 GLN 32 HB2 -2.53 -0.11 -0.22 -0.04 2.15 -0.76 1l1cA1 GLN 32 HB3 -0.68 0.20 -0.01 -0.04 2.02 1.49 1l1cA1 GLN 32 HG2 -0.25 0.01 0.10 -0.04 2.40 2.23 1l1cA1 GLN 32 HG3 -0.32 -0.01 0.11 -0.04 2.39 2.12 1l1cA1 GLN 32 HE21 -0.16 -0.01 0.03 -0.04 6.97 6.78 1l1cA1 GLN 32 HE22 0.12 -0.01 0.00 -0.04 7.69 7.76 1l1cA1 LYS 33 H -0.18 0.27 -0.51 -0.55 8.42 7.45 1l1cA1 LYS 33 HA -0.09 0.14 0.78 -0.75 4.32 4.40 1l1cA1 LYS 33 HB2 -0.05 0.10 -0.22 -0.04 1.87 1.66 1l1cA1 LYS 33 HB3 -0.04 -0.07 -0.03 -0.04 1.79 1.62 1l1cA1 LYS 33 HG2 -0.05 -0.01 -0.01 -0.04 1.46 1.34 1l1cA1 LYS 33 HG3 -0.02 0.19 -0.09 -0.04 1.46 1.50 1l1cA1 LYS 33 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1l1cA1 LYS 33 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 1l1cA1 LYS 33 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1l1cA1 LYS 33 HE3 0.01 0.08 0.05 -0.04 2.99 3.08 1l1cA1 LYS 34 H -0.04 0.19 0.13 -0.55 8.42 8.15 1l1cA1 LYS 34 HA -0.03 0.14 0.66 -0.75 4.32 4.33 1l1cA1 LYS 34 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.88 1l1cA1 LYS 34 HB3 -0.04 0.07 -0.30 -0.04 1.79 1.47 1l1cA1 LYS 34 HG2 -0.04 0.01 -0.10 -0.04 1.46 1.30 1l1cA1 LYS 34 HG3 -0.03 -0.10 -0.20 -0.04 1.46 1.10 1l1cA1 LYS 34 HD2 -0.02 -0.04 -0.13 -0.04 1.69 1.46 1l1cA1 LYS 34 HD3 -0.02 0.09 -0.02 -0.04 1.68 1.69 1l1cA1 LYS 34 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1l1cA1 LYS 34 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.85 1l1cA1 SER 35 H -0.02 0.12 0.12 -0.55 8.46 8.13 1l1cA1 SER 35 HA -0.01 0.11 0.63 -0.75 4.49 4.46 1l1cA1 SER 35 HB2 -0.01 -0.09 0.13 -0.04 3.95 3.93 1l1cA1 SER 35 HB3 -0.01 0.08 0.02 -0.04 3.93 3.98 1l1cA1 GLY 36 H -0.01 0.37 0.25 -0.55 8.43 8.49 1l1cA1 GLY 36 HA2 -0.00 -0.00 0.35 -0.51 4.01 3.84 1l1cA1 GLY 36 HA3 -0.01 0.19 0.83 -0.51 4.01 4.52 1l1cA1 ASP 37 H -0.01 0.18 -0.37 -0.55 8.40 7.65 1l1cA1 ASP 37 HA -0.01 0.09 0.49 -0.75 4.63 4.44 1l1cA1 ASP 37 HB2 -0.01 -0.00 0.01 -0.04 2.71 2.66 1l1cA1 ASP 37 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.68 1l1cA1 ASP 38 H -0.00 0.08 0.14 -0.55 8.40 8.07 1l1cA1 ASP 38 HA 0.00 0.20 0.09 -0.75 4.63 4.17 1l1cA1 ASP 38 HB2 0.00 0.03 0.13 -0.04 2.71 2.83 1l1cA1 ASP 38 HB3 0.00 -0.08 0.01 -0.04 2.70 2.59 1l1cA1 VAL 39 H 0.00 0.06 -0.14 -0.55 8.24 7.61 1l1cA1 VAL 39 HA 0.01 0.07 0.30 -0.75 4.13 3.74 1l1cA1 VAL 39 HB 0.01 -0.03 -0.01 -0.04 2.12 2.05 1l1cA1 VAL 39 HG13 0.01 0.00 -0.29 -0.04 0.97 0.65 1l1cA1 VAL 39 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.68 1l1cA1 ASP 40 H 0.01 0.18 0.06 -0.55 8.40 8.11 1l1cA1 ASP 40 HA 0.01 0.05 0.38 -0.75 4.63 4.32 1l1cA1 ASP 40 HB2 0.01 0.14 0.14 -0.04 2.71 2.96 1l1cA1 ASP 40 HB3 0.02 -0.04 0.15 -0.04 2.70 2.79 1l1cA1 GLU 41 H 0.01 0.25 0.24 -0.55 8.60 8.55 1l1cA1 GLU 41 HA 0.01 0.08 0.33 -0.75 4.29 3.96 1l1cA1 GLU 41 HB2 0.01 -0.03 0.17 -0.04 2.09 2.20 1l1cA1 GLU 41 HB3 0.01 0.03 -0.02 -0.04 1.99 1.98 1l1cA1 GLU 41 HG2 0.01 -0.01 0.03 -0.04 2.34 2.32 1l1cA1 GLU 41 HG3 0.01 0.11 0.02 -0.04 2.34 2.44 1l1cA1 ALA 42 H 0.01 0.05 -0.18 -0.55 8.40 7.73 1l1cA1 ALA 42 HA 0.01 0.12 0.40 -0.75 4.34 4.12 1l1cA1 ALA 42 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1l1cA1 ARG 43 H 0.02 0.08 -0.48 -0.55 8.46 7.52 1l1cA1 ARG 43 HA 0.02 0.10 0.49 -0.75 4.34 4.20 1l1cA1 ARG 43 HB2 0.02 0.07 0.03 -0.04 1.90 1.99 1l1cA1 ARG 43 HB3 0.02 -0.08 0.03 -0.04 1.80 1.74 1l1cA1 ARG 43 HG2 0.02 0.05 -0.01 -0.04 1.67 1.69 1l1cA1 ARG 43 HG3 0.02 -0.10 -0.11 -0.04 1.67 1.45 1l1cA1 ARG 43 HD2 0.03 -0.03 0.04 -0.04 3.22 3.22 1l1cA1 ARG 43 HD3 0.04 0.07 0.03 -0.04 3.22 3.32 1l1cA1 ILE 44 H 0.02 0.24 -0.57 -0.55 8.25 7.39 1l1cA1 ILE 44 HA 0.03 0.02 0.37 -0.75 4.18 3.85 1l1cA1 ILE 44 HB 0.02 0.20 0.15 -0.04 1.89 2.23 1l1cA1 ILE 44 HG12 0.03 -0.06 -0.15 -0.04 1.49 1.26 1l1cA1 ILE 44 HG13 0.02 0.24 0.02 -0.04 1.21 1.45 1l1cA1 ILE 44 HG23 0.03 -0.03 -0.24 -0.04 0.93 0.65 1l1cA1 ILE 44 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 1l1cA1 GLU 45 H 0.04 0.61 0.49 -0.55 8.60 9.20 1l1cA1 GLU 45 HA 0.03 0.15 0.75 -0.75 4.29 4.47 1l1cA1 GLU 45 HB2 0.04 0.03 0.04 -0.04 2.09 2.15 1l1cA1 GLU 45 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 1l1cA1 GLU 45 HG2 0.02 0.09 -0.10 -0.04 2.34 2.31 1l1cA1 GLU 45 HG3 0.02 0.07 0.11 -0.04 2.34 2.49 1l1cA1 LYS 46 H 0.07 0.46 0.21 -0.55 8.42 8.60 1l1cA1 LYS 46 HA 0.06 0.14 0.79 -0.75 4.32 4.56 1l1cA1 LYS 46 HB2 0.13 -0.10 0.02 -0.04 1.87 1.87 1l1cA1 LYS 46 HB3 0.26 0.04 -0.01 -0.04 1.79 2.04 1l1cA1 LYS 46 HG2 0.08 -0.01 0.02 -0.04 1.46 1.50 1l1cA1 LYS 46 HG3 0.05 0.33 -0.04 -0.04 1.46 1.76 1l1cA1 LYS 46 HD2 0.05 0.03 -0.09 -0.04 1.69 1.64 1l1cA1 LYS 46 HD3 0.06 -0.08 -0.20 -0.04 1.68 1.42 1l1cA1 LYS 46 HE2 0.14 0.02 -0.04 -0.04 2.99 3.07 1l1cA1 LYS 46 HE3 0.07 -0.00 -0.04 -0.04 2.99 2.97 1l1cA1 VAL 47 H 0.04 0.15 0.13 -0.55 8.24 8.02 1l1cA1 VAL 47 HA 0.15 0.17 0.91 -0.75 4.13 4.60 1l1cA1 VAL 47 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 1l1cA1 VAL 47 HG13 0.05 0.02 0.04 -0.04 0.97 1.04 1l1cA1 VAL 47 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 1l1cA1 PHE 48 H 0.20 0.39 0.40 -0.55 8.34 8.78 1l1cA1 PHE 48 HA 0.00 0.18 0.80 -0.75 4.62 4.85 1l1cA1 PHE 48 HB2 0.00 0.11 0.09 -0.04 3.15 3.32 1l1cA1 PHE 48 HB3 0.00 -0.06 0.03 -0.04 3.06 3.00 1l1cA1 PHE 48 HD2 0.00 -0.02 -0.36 -0.04 7.28 6.86 1l1cA1 PHE 48 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.26 1l1cA1 PHE 48 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.24 1l1cA1 THR 49 H 0.09 0.24 0.16 -0.55 8.28 8.22 1l1cA1 THR 49 HA 0.06 0.13 0.96 -0.75 4.39 4.79 1l1cA1 THR 49 HB 0.01 0.11 -0.04 -0.04 4.32 4.35 1l1cA1 THR 49 HG23 0.01 0.01 -0.01 -0.04 1.22 1.18 1l1cA1 LEU 50 H 0.05 0.57 0.33 -0.55 8.37 8.77 1l1cA1 LEU 50 HA 0.05 -0.04 0.41 -0.75 4.35 4.02 1l1cA1 LEU 50 HB2 0.03 0.02 0.22 -0.04 1.64 1.86 1l1cA1 LEU 50 HB3 0.02 -0.07 0.23 -0.04 1.64 1.79 1l1cA1 LEU 50 HG 0.02 0.10 -0.19 -0.04 1.64 1.53 1l1cA1 LEU 50 HD13 0.02 -0.02 0.09 -0.04 0.93 0.97 1l1cA1 LEU 50 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 1l1cA1 ASP 51 H 0.03 0.10 0.22 -0.55 8.40 8.21 1l1cA1 ASP 51 HA 0.01 0.20 0.80 -0.75 4.63 4.89 1l1cA1 ASP 51 HB2 0.03 -0.00 0.02 -0.04 2.71 2.72 1l1cA1 ASP 51 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 1l1cA1 ASN 52 H 0.01 0.19 0.13 -0.55 8.53 8.31 1l1cA1 ASN 52 HA 0.01 0.16 0.79 -0.75 4.76 4.96 1l1cA1 ASN 52 HB2 0.01 0.07 0.10 -0.04 2.88 3.02 1l1cA1 ASN 52 HB3 0.01 -0.04 0.20 -0.04 2.79 2.92 1l1cA1 ASN 52 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1l1cA1 ASN 52 HD22 0.00 0.07 0.01 -0.04 7.74 7.78 1l1cA1 LYS 53 H 0.01 0.25 0.16 -0.55 8.42 8.28 1l1cA1 LYS 53 HA 0.01 0.09 0.31 -0.75 4.32 3.98 1l1cA1 LYS 53 HB2 0.01 0.05 0.07 -0.04 1.87 1.96 1l1cA1 LYS 53 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 1l1cA1 LYS 53 HG2 0.01 -0.12 -0.02 -0.04 1.46 1.28 1l1cA1 LYS 53 HG3 0.01 0.05 -0.09 -0.04 1.46 1.39 1l1cA1 LYS 53 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1l1cA1 LYS 53 HD3 0.01 0.01 0.11 -0.04 1.68 1.77 1l1cA1 LYS 53 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1l1cA1 LYS 53 HE3 0.01 0.04 0.03 -0.04 2.99 3.02 1l1cA1 ASP 54 H 0.01 -0.03 -0.48 -0.55 8.40 7.35 1l1cA1 ASP 54 HA 0.01 0.08 0.36 -0.75 4.63 4.32 1l1cA1 ASP 54 HB2 0.00 -0.06 0.02 -0.04 2.71 2.63 1l1cA1 ASP 54 HB3 0.00 0.06 -0.01 -0.04 2.70 2.71 1l1cA1 VAL 55 H 0.01 0.18 -0.29 -0.55 8.24 7.58 1l1cA1 VAL 55 HA 0.00 0.09 0.26 -0.75 4.13 3.72 1l1cA1 VAL 55 HB 0.00 -0.07 0.07 -0.04 2.12 2.09 1l1cA1 VAL 55 HG13 0.01 0.05 0.05 -0.04 0.97 1.04 1l1cA1 VAL 55 HG23 0.00 -0.00 0.03 -0.04 0.95 0.95