============================================================================= 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 3 0.840 30.541 8.596 1.371 -99.200 -91.000 HIS 13 0.900 14.135 9.609 5.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t6fA1 THR 1 HA 0.03 0.05 0.20 -0.75 4.39 3.91 1t6fA1 THR 1 HB 0.06 -0.07 0.14 -0.04 4.32 4.40 1t6fA1 THR 1 HG23 0.03 0.04 0.06 -0.04 1.22 1.31 1t6fA1 LEU 2 H 0.05 0.18 0.13 -0.55 8.37 8.17 1t6fA1 LEU 2 HA 0.02 0.12 0.52 -0.75 4.35 4.26 1t6fA1 LEU 2 HB2 0.04 -0.00 0.17 -0.04 1.64 1.81 1t6fA1 LEU 2 HB3 0.04 0.05 -0.05 -0.04 1.64 1.64 1t6fA1 LEU 2 HG 0.02 0.02 0.06 -0.04 1.64 1.69 1t6fA1 LEU 2 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 1t6fA1 LEU 2 HD23 0.01 0.01 0.04 -0.04 0.89 0.91 1t6fA1 TYR 3 H 0.16 0.11 -0.08 -0.55 8.29 7.93 1t6fA1 TYR 3 HA 0.00 0.09 0.39 -0.75 4.56 4.29 1t6fA1 TYR 3 HB2 0.00 0.02 0.10 -0.04 3.06 3.15 1t6fA1 TYR 3 HB3 0.00 -0.02 0.06 -0.04 2.98 2.98 1t6fA1 TYR 3 HD2 0.00 -0.00 -0.07 -0.04 7.15 7.04 1t6fA1 TYR 3 HE2 0.00 0.02 -0.03 -0.04 6.85 6.81 1t6fA1 GLU 4 H 0.13 0.14 -0.32 -0.55 8.60 8.01 1t6fA1 GLU 4 HA -0.07 0.04 0.38 -0.75 4.29 3.89 1t6fA1 GLU 4 HB2 0.05 0.27 0.11 -0.04 2.09 2.47 1t6fA1 GLU 4 HB3 0.02 -0.01 0.00 -0.04 1.99 1.96 1t6fA1 GLU 4 HG2 0.11 -0.00 0.02 -0.04 2.34 2.42 1t6fA1 GLU 4 HG3 0.21 -0.13 0.01 -0.04 2.34 2.40 1t6fA1 ALA 5 H 0.00 0.55 -0.08 -0.55 8.40 8.33 1t6fA1 ALA 5 HA -0.02 0.03 0.42 -0.75 4.34 4.02 1t6fA1 ALA 5 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1t6fA1 LEU 6 H -0.05 0.68 -0.11 -0.55 8.37 8.34 1t6fA1 LEU 6 HA -0.03 0.04 0.60 -0.75 4.35 4.20 1t6fA1 LEU 6 HB2 -0.08 0.10 0.13 -0.04 1.64 1.75 1t6fA1 LEU 6 HB3 -0.04 -0.04 0.06 -0.04 1.64 1.58 1t6fA1 LEU 6 HG -0.01 0.07 0.08 -0.04 1.64 1.74 1t6fA1 LEU 6 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1t6fA1 LEU 6 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1t6fA1 LYS 7 H -0.17 0.44 -0.15 -0.55 8.42 7.98 1t6fA1 LYS 7 HA -0.11 0.03 0.52 -0.75 4.32 4.00 1t6fA1 LYS 7 HB2 -0.18 0.10 0.18 -0.04 1.87 1.92 1t6fA1 LYS 7 HB3 -0.13 -0.04 0.04 -0.04 1.79 1.62 1t6fA1 LYS 7 HG2 -0.49 0.06 0.09 -0.04 1.46 1.09 1t6fA1 LYS 7 HG3 -0.59 -0.03 0.02 -0.04 1.46 0.82 1t6fA1 LYS 7 HD2 -0.13 -0.01 0.03 -0.04 1.69 1.54 1t6fA1 LYS 7 HD3 -0.15 -0.02 0.04 -0.04 1.68 1.51 1t6fA1 LYS 7 HE2 -0.22 -0.01 0.00 -0.04 2.99 2.72 1t6fA1 LYS 7 HE3 -0.26 -0.01 -0.00 -0.04 2.99 2.68 1t6fA1 GLU 8 H -0.07 0.53 -0.15 -0.55 8.60 8.37 1t6fA1 GLU 8 HA -0.04 0.01 0.47 -0.75 4.29 3.97 1t6fA1 GLU 8 HB2 -0.03 0.02 0.12 -0.04 2.09 2.15 1t6fA1 GLU 8 HB3 -0.04 0.12 0.19 -0.04 1.99 2.22 1t6fA1 GLU 8 HG2 -0.03 0.01 -0.03 -0.04 2.34 2.25 1t6fA1 GLU 8 HG3 -0.04 -0.07 -0.16 -0.04 2.34 2.02 1t6fA1 ASN 9 H -0.04 0.56 -0.14 -0.55 8.53 8.36 1t6fA1 ASN 9 HA -0.10 -0.02 0.41 -0.75 4.76 4.30 1t6fA1 ASN 9 HB2 -0.02 0.10 0.19 -0.04 2.88 3.10 1t6fA1 ASN 9 HB3 0.00 0.14 0.20 -0.04 2.79 3.09 1t6fA1 ASN 9 HD21 0.02 -0.01 0.02 -0.04 7.03 7.01 1t6fA1 ASN 9 HD22 -0.04 0.01 0.04 -0.04 7.74 7.71 1t6fA1 GLU 10 H -0.01 0.45 -0.25 -0.55 8.60 8.25 1t6fA1 GLU 10 HA 0.11 0.01 0.40 -0.75 4.29 4.05 1t6fA1 GLU 10 HB2 0.01 0.06 0.15 -0.04 2.09 2.26 1t6fA1 GLU 10 HB3 -0.01 0.12 0.14 -0.04 1.99 2.20 1t6fA1 GLU 10 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 1t6fA1 GLU 10 HG3 0.01 0.00 -0.09 -0.04 2.34 2.22 1t6fA1 LYS 11 H -0.02 0.44 -0.12 -0.55 8.42 8.16 1t6fA1 LYS 11 HA -0.00 -0.00 0.45 -0.75 4.32 4.01 1t6fA1 LYS 11 HB2 -0.02 0.01 0.15 -0.04 1.87 1.97 1t6fA1 LYS 11 HB3 -0.03 0.14 0.23 -0.04 1.79 2.09 1t6fA1 LYS 11 HG2 -0.02 -0.02 -0.20 -0.04 1.46 1.18 1t6fA1 LYS 11 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.41 1t6fA1 LYS 11 HD2 -0.02 0.00 -0.00 -0.04 1.69 1.63 1t6fA1 LYS 11 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1t6fA1 LYS 11 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1t6fA1 LYS 11 HE3 -0.02 0.03 0.00 -0.04 2.99 2.96 1t6fA1 LEU 12 H -0.06 0.64 -0.10 -0.55 8.37 8.30 1t6fA1 LEU 12 HA -0.05 0.00 0.47 -0.75 4.35 4.02 1t6fA1 LEU 12 HB2 -0.18 0.10 0.13 -0.04 1.64 1.66 1t6fA1 LEU 12 HB3 -0.12 -0.05 0.04 -0.04 1.64 1.47 1t6fA1 LEU 12 HG -0.06 0.18 0.07 -0.04 1.64 1.79 1t6fA1 LEU 12 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.74 1t6fA1 LEU 12 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 1t6fA1 HIS 13 H -0.07 0.59 -0.04 -0.55 8.41 8.33 1t6fA1 HIS 13 HA -0.01 -0.00 0.52 -0.75 4.63 4.38 1t6fA1 HIS 13 HB2 -0.01 0.14 0.18 -0.04 3.26 3.53 1t6fA1 HIS 13 HB3 -0.01 -0.05 0.00 -0.04 3.20 3.10 1t6fA1 HIS 13 HD2 -0.01 0.00 -0.09 -0.04 6.97 6.82 1t6fA1 HIS 13 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 1t6fA1 LYS 14 H 0.06 0.53 -0.20 -0.55 8.42 8.26 1t6fA1 LYS 14 HA 0.04 0.00 0.50 -0.75 4.32 4.11 1t6fA1 LYS 14 HB2 0.02 0.16 0.18 -0.04 1.87 2.18 1t6fA1 LYS 14 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1t6fA1 LYS 14 HG2 0.03 0.21 0.08 -0.04 1.46 1.74 1t6fA1 LYS 14 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 1t6fA1 LYS 14 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 1t6fA1 LYS 14 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1t6fA1 LYS 14 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 1t6fA1 LYS 14 HE3 0.01 -0.03 0.05 -0.04 2.99 2.99 1t6fA1 GLU 15 H 0.01 0.50 -0.11 -0.55 8.60 8.45 1t6fA1 GLU 15 HA 0.00 0.01 0.49 -0.75 4.29 4.04 1t6fA1 GLU 15 HB2 -0.01 0.12 0.21 -0.04 2.09 2.36 1t6fA1 GLU 15 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.96 1t6fA1 GLU 15 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.30 1t6fA1 GLU 15 HG3 -0.01 0.25 0.10 -0.04 2.34 2.64 1t6fA1 ILE 16 H 0.02 0.54 -0.14 -0.55 8.25 8.12 1t6fA1 ILE 16 HA 0.01 -0.01 0.44 -0.75 4.18 3.87 1t6fA1 ILE 16 HB 0.06 0.13 0.22 -0.04 1.89 2.26 1t6fA1 ILE 16 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 1t6fA1 ILE 16 HG13 -0.01 0.01 0.05 -0.04 1.21 1.22 1t6fA1 ILE 16 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.85 1t6fA1 ILE 16 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 1t6fA1 GLU 17 H 0.04 0.54 -0.12 -0.55 8.60 8.51 1t6fA1 GLU 17 HA 0.02 -0.01 0.44 -0.75 4.29 3.99 1t6fA1 GLU 17 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 1t6fA1 GLU 17 HB3 0.02 0.16 0.21 -0.04 1.99 2.34 1t6fA1 GLU 17 HG2 0.01 -0.02 -0.22 -0.04 2.34 2.07 1t6fA1 GLU 17 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1t6fA1 GLN 18 H 0.01 0.51 -0.17 -0.55 8.47 8.27 1t6fA1 GLN 18 HA 0.01 0.00 0.44 -0.75 4.36 4.06 1t6fA1 GLN 18 HB2 0.01 0.04 0.16 -0.04 2.15 2.32 1t6fA1 GLN 18 HB3 0.00 0.16 0.21 -0.04 2.02 2.35 1t6fA1 GLN 18 HG2 0.00 -0.05 0.07 -0.04 2.40 2.38 1t6fA1 GLN 18 HG3 0.00 -0.01 0.03 -0.04 2.39 2.38 1t6fA1 GLN 18 HE21 0.00 -0.01 -0.07 -0.04 6.97 6.85 1t6fA1 GLN 18 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.60 1t6fA1 LYS 19 H 0.01 0.54 -0.08 -0.55 8.42 8.33 1t6fA1 LYS 19 HA 0.00 -0.01 0.43 -0.75 4.32 3.99 1t6fA1 LYS 19 HB2 0.01 0.09 0.18 -0.04 1.87 2.10 1t6fA1 LYS 19 HB3 0.00 -0.06 0.04 -0.04 1.79 1.73 1t6fA1 LYS 19 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 1t6fA1 LYS 19 HG3 0.00 0.13 0.10 -0.04 1.46 1.66 1t6fA1 LYS 19 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 1t6fA1 LYS 19 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1t6fA1 LYS 19 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.94 1t6fA1 LYS 19 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.87 1t6fA1 ASP 20 H 0.01 0.75 -0.05 -0.55 8.40 8.57 1t6fA1 ASP 20 HA 0.01 -0.02 0.46 -0.75 4.63 4.33 1t6fA1 ASP 20 HB2 0.01 0.14 0.19 -0.04 2.71 3.01 1t6fA1 ASP 20 HB3 0.01 -0.06 0.01 -0.04 2.70 2.62 1t6fA1 ASN 21 H 0.01 0.54 -0.17 -0.55 8.53 8.36 1t6fA1 ASN 21 HA 0.00 0.01 0.50 -0.75 4.76 4.51 1t6fA1 ASN 21 HB2 0.00 0.14 0.20 -0.04 2.88 3.19 1t6fA1 ASN 21 HB3 0.00 -0.06 0.06 -0.04 2.79 2.75 1t6fA1 ASN 21 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.93 1t6fA1 ASN 21 HD22 0.00 -0.03 0.01 -0.04 7.74 7.69 1t6fA1 GLU 22 H 0.00 0.54 -0.07 -0.55 8.60 8.52 1t6fA1 GLU 22 HA 0.00 0.01 0.52 -0.75 4.29 4.06 1t6fA1 GLU 22 HB2 0.00 0.06 0.14 -0.04 2.09 2.25 1t6fA1 GLU 22 HB3 0.00 0.09 0.18 -0.04 1.99 2.22 1t6fA1 GLU 22 HG2 0.00 -0.03 -0.12 -0.04 2.34 2.15 1t6fA1 GLU 22 HG3 0.00 -0.03 0.07 -0.04 2.34 2.33 1t6fA1 ILE 23 H 0.00 0.71 -0.01 -0.55 8.25 8.40 1t6fA1 ILE 23 HA 0.00 -0.01 0.50 -0.75 4.18 3.92 1t6fA1 ILE 23 HB 0.00 0.12 0.19 -0.04 1.89 2.17 1t6fA1 ILE 23 HG12 0.00 -0.06 0.05 -0.04 1.49 1.44 1t6fA1 ILE 23 HG13 0.00 0.09 0.11 -0.04 1.21 1.37 1t6fA1 ILE 23 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 1t6fA1 ILE 23 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.76 1t6fA1 ALA 24 H 0.00 0.57 -0.15 -0.55 8.40 8.28 1t6fA1 ALA 24 HA 0.00 -0.01 0.46 -0.75 4.34 4.04 1t6fA1 ALA 24 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1t6fA1 ARG 25 H 0.00 0.53 -0.13 -0.55 8.46 8.31 1t6fA1 ARG 25 HA 0.00 0.01 0.47 -0.75 4.34 4.06 1t6fA1 ARG 25 HB2 0.00 0.12 0.20 -0.04 1.90 2.17 1t6fA1 ARG 25 HB3 0.00 -0.06 0.04 -0.04 1.80 1.74 1t6fA1 ARG 25 HG2 0.00 -0.06 0.06 -0.04 1.67 1.63 1t6fA1 ARG 25 HG3 0.00 0.25 0.12 -0.04 1.67 2.00 1t6fA1 ARG 25 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 1t6fA1 ARG 25 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 1t6fA1 LEU 26 H 0.00 0.60 -0.08 -0.55 8.37 8.35 1t6fA1 LEU 26 HA 0.00 0.00 0.50 -0.75 4.35 4.09 1t6fA1 LEU 26 HB2 0.00 0.11 0.19 -0.04 1.64 1.90 1t6fA1 LEU 26 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.53 1t6fA1 LEU 26 HG 0.00 0.03 0.07 -0.04 1.64 1.70 1t6fA1 LEU 26 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 1t6fA1 LEU 26 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1t6fA1 LYS 27 H 0.00 0.65 -0.06 -0.55 8.42 8.45 1t6fA1 LYS 27 HA 0.00 0.00 0.49 -0.75 4.32 4.05 1t6fA1 LYS 27 HB2 0.00 0.13 0.19 -0.04 1.87 2.15 1t6fA1 LYS 27 HB3 0.00 -0.04 0.02 -0.04 1.79 1.73 1t6fA1 LYS 27 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 1t6fA1 LYS 27 HG3 0.00 0.08 0.07 -0.04 1.46 1.57 1t6fA1 LYS 27 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1t6fA1 LYS 27 HD3 0.00 -0.03 0.00 -0.04 1.68 1.62 1t6fA1 LYS 27 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1t6fA1 LYS 27 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1t6fA1 LYS 28 H 0.00 0.50 -0.22 -0.55 8.42 8.15 1t6fA1 LYS 28 HA 0.00 0.01 0.38 -0.75 4.32 3.96 1t6fA1 LYS 28 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 1t6fA1 LYS 28 HB3 0.00 0.13 0.23 -0.04 1.79 2.11 1t6fA1 LYS 28 HG2 0.00 -0.01 -0.22 -0.04 1.46 1.19 1t6fA1 LYS 28 HG3 0.00 -0.04 0.03 -0.04 1.46 1.40 1t6fA1 LYS 28 HD2 0.00 -0.01 0.01 -0.04 1.69 1.64 1t6fA1 LYS 28 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1t6fA1 LYS 28 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1t6fA1 LYS 28 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1t6fA1 GLU 29 H 0.00 0.56 -0.06 -0.55 8.60 8.55 1t6fA1 GLU 29 HA 0.00 0.02 0.43 -0.75 4.29 3.98 1t6fA1 GLU 29 HB2 0.00 0.04 0.15 -0.04 2.09 2.25 1t6fA1 GLU 29 HB3 0.00 0.07 0.20 -0.04 1.99 2.22 1t6fA1 GLU 29 HG2 0.00 -0.01 -0.09 -0.04 2.34 2.20 1t6fA1 GLU 29 HG3 0.00 -0.04 0.07 -0.04 2.34 2.33 1t6fA1 ASN 30 H 0.00 0.66 -0.08 -0.55 8.53 8.56 1t6fA1 ASN 30 HA 0.00 -0.01 0.38 -0.75 4.76 4.37 1t6fA1 ASN 30 HB2 0.00 0.11 0.16 -0.04 2.88 3.11 1t6fA1 ASN 30 HB3 0.00 -0.05 0.03 -0.04 2.79 2.72 1t6fA1 ASN 30 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.93 1t6fA1 ASN 30 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 1t6fA1 LYS 31 H 0.00 0.52 -0.23 -0.55 8.42 8.16 1t6fA1 LYS 31 HA 0.00 -0.00 0.47 -0.75 4.32 4.04 1t6fA1 LYS 31 HB2 0.00 0.09 0.15 -0.04 1.87 2.07 1t6fA1 LYS 31 HB3 0.00 0.12 0.14 -0.04 1.79 2.01 1t6fA1 LYS 31 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.31 1t6fA1 LYS 31 HG3 0.00 -0.04 0.06 -0.04 1.46 1.43 1t6fA1 LYS 31 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1t6fA1 LYS 31 HD3 0.00 0.02 -0.00 -0.04 1.68 1.65 1t6fA1 LYS 31 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 1t6fA1 LYS 31 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 1t6fA1 GLU 32 H 0.00 0.40 -0.19 -0.55 8.60 8.26 1t6fA1 GLU 32 HA 0.00 0.04 0.49 -0.75 4.29 4.06 1t6fA1 GLU 32 HB2 0.00 0.12 0.20 -0.04 2.09 2.37 1t6fA1 GLU 32 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 1t6fA1 GLU 32 HG2 0.00 -0.04 0.04 -0.04 2.34 2.29 1t6fA1 GLU 32 HG3 0.00 0.09 0.08 -0.04 2.34 2.46 1t6fA1 LEU 33 H 0.00 0.51 -0.05 -0.55 8.37 8.29 1t6fA1 LEU 33 HA 0.00 0.02 0.36 -0.75 4.35 3.97 1t6fA1 LEU 33 HB2 0.00 0.06 0.16 -0.04 1.64 1.83 1t6fA1 LEU 33 HB3 0.00 -0.06 0.05 -0.04 1.64 1.60 1t6fA1 LEU 33 HG 0.00 0.16 0.07 -0.04 1.64 1.83 1t6fA1 LEU 33 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1t6fA1 LEU 33 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1t6fA1 ALA 34 H 0.00 0.53 -0.22 -0.55 8.40 8.17 1t6fA1 ALA 34 HA 0.00 -0.02 0.35 -0.75 4.34 3.91 1t6fA1 ALA 34 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1t6fA1 GLU 35 H 0.00 0.35 -0.41 -0.55 8.60 7.99 1t6fA1 GLU 35 HA 0.00 0.04 0.46 -0.75 4.29 4.03 1t6fA1 GLU 35 HB2 0.00 0.14 0.08 -0.04 2.09 2.27 1t6fA1 GLU 35 HB3 -0.00 -0.07 0.09 -0.04 1.99 1.97 1t6fA1 GLU 35 HG2 0.00 0.26 0.09 -0.04 2.34 2.65 1t6fA1 GLU 35 HG3 0.00 -0.07 0.03 -0.04 2.34 2.26 1t6fA1 VAL 36 H 0.00 0.35 -0.37 -0.55 8.24 7.67 1t6fA1 VAL 36 HA -0.00 0.00 0.32 -0.75 4.13 3.70 1t6fA1 VAL 36 HB 0.00 0.03 0.19 -0.04 2.12 2.30 1t6fA1 VAL 36 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.86 1t6fA1 VAL 36 HG23 0.00 0.01 0.07 -0.04 0.95 0.99 1t6fA1 ALA 37 H -0.00 0.10 -0.08 -0.55 8.40 7.87 1t6fA1 ALA 37 HA -0.00 -0.00 0.16 -0.75 4.34 3.74 1t6fA1 ALA 37 HB3 -0.00 0.06 -0.08 -0.04 1.41 1.35