============================================================================= 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 26 1.000 44.538 2.265 -82.658 -99.200 -91.000 HIS 41 0.900 28.389 7.524 -96.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kcrY1 MET 1 HA 0.00 0.00 0.20 -0.75 4.52 3.97 3kcrY1 MET 1 HB2 0.00 0.02 0.07 -0.04 2.15 2.20 3kcrY1 MET 1 HB3 0.00 -0.19 0.15 -0.04 2.03 1.95 3kcrY1 MET 1 HG2 0.00 0.01 -0.14 -0.04 2.63 2.46 3kcrY1 MET 1 HG3 0.00 0.02 -0.03 -0.04 2.56 2.51 3kcrY1 MET 1 HE3 0.00 -0.01 0.03 -0.04 2.10 2.08 3kcrY1 LYS 2 H 0.00 -0.12 0.17 -0.55 8.42 7.92 3kcrY1 LYS 2 HA 0.00 0.17 0.78 -0.75 4.32 4.52 3kcrY1 LYS 2 HB2 0.00 -0.04 -0.07 -0.04 1.87 1.72 3kcrY1 LYS 2 HB3 0.00 -0.01 -0.01 -0.04 1.79 1.73 3kcrY1 LYS 2 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 3kcrY1 LYS 2 HG3 0.00 0.08 -0.43 -0.04 1.46 1.07 3kcrY1 LYS 2 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 3kcrY1 LYS 2 HD3 0.00 0.00 -0.04 -0.04 1.68 1.60 3kcrY1 LYS 2 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 3kcrY1 LYS 2 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 3kcrY1 ALA 3 H 0.00 0.04 0.08 -0.55 8.40 7.97 3kcrY1 ALA 3 HA 0.00 0.24 0.13 -0.75 4.34 3.96 3kcrY1 ALA 3 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 3kcrY1 LYS 4 H 0.00 0.36 0.17 -0.55 8.42 8.40 3kcrY1 LYS 4 HA 0.00 0.23 1.05 -0.75 4.32 4.84 3kcrY1 LYS 4 HB2 0.00 0.01 -0.10 -0.04 1.87 1.74 3kcrY1 LYS 4 HB3 0.00 -0.10 0.09 -0.04 1.79 1.74 3kcrY1 LYS 4 HG2 0.00 -0.16 -0.48 -0.04 1.46 0.78 3kcrY1 LYS 4 HG3 0.00 0.01 -0.10 -0.04 1.46 1.33 3kcrY1 LYS 4 HD2 0.01 -0.04 0.03 -0.04 1.69 1.64 3kcrY1 LYS 4 HD3 0.00 0.14 0.15 -0.04 1.68 1.94 3kcrY1 LYS 4 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 3kcrY1 LYS 4 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 3kcrY1 GLU 5 H 0.00 0.10 0.15 -0.55 8.60 8.30 3kcrY1 GLU 5 HA 0.00 0.05 0.32 -0.75 4.29 3.91 3kcrY1 GLU 5 HB2 0.00 -0.02 0.13 -0.04 2.09 2.16 3kcrY1 GLU 5 HB3 0.00 0.00 0.17 -0.04 1.99 2.12 3kcrY1 GLU 5 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 3kcrY1 GLU 5 HG3 0.00 -0.03 -0.29 -0.04 2.34 1.98 3kcrY1 LEU 6 H 0.00 -0.19 0.27 -0.55 8.37 7.90 3kcrY1 LEU 6 HA 0.00 0.19 0.79 -0.75 4.35 4.58 3kcrY1 LEU 6 HB2 0.00 0.06 -0.03 -0.04 1.64 1.62 3kcrY1 LEU 6 HB3 0.00 0.01 0.13 -0.04 1.64 1.74 3kcrY1 LEU 6 HG 0.00 -0.15 -0.49 -0.04 1.64 0.96 3kcrY1 LEU 6 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.84 3kcrY1 LEU 6 HD23 0.00 0.05 -0.01 -0.04 0.89 0.90 3kcrY1 ARG 7 H 0.00 -0.22 0.16 -0.55 8.46 7.85 3kcrY1 ARG 7 HA 0.00 0.04 0.37 -0.75 4.34 3.99 3kcrY1 ARG 7 HB2 0.00 0.12 0.22 -0.04 1.90 2.20 3kcrY1 ARG 7 HB3 0.00 -0.03 0.12 -0.04 1.80 1.85 3kcrY1 ARG 7 HG2 0.00 -0.05 -0.46 -0.04 1.67 1.12 3kcrY1 ARG 7 HG3 0.00 0.02 -0.07 -0.04 1.67 1.58 3kcrY1 ARG 7 HD2 0.00 0.04 -0.05 -0.04 3.22 3.17 3kcrY1 ARG 7 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 3kcrY1 GLU 8 H 0.00 0.40 0.12 -0.55 8.60 8.58 3kcrY1 GLU 8 HA 0.00 0.16 0.87 -0.75 4.29 4.57 3kcrY1 GLU 8 HB2 0.00 -0.02 -0.20 -0.04 2.09 1.83 3kcrY1 GLU 8 HB3 0.00 0.02 -0.03 -0.04 1.99 1.94 3kcrY1 GLU 8 HG2 0.00 0.11 -0.10 -0.04 2.34 2.31 3kcrY1 GLU 8 HG3 0.00 0.02 0.01 -0.04 2.34 2.32 3kcrY1 LYS 9 H 0.00 0.10 0.15 -0.55 8.42 8.12 3kcrY1 LYS 9 HA 0.00 0.39 0.70 -0.75 4.32 4.67 3kcrY1 LYS 9 HB2 0.00 -0.10 0.07 -0.04 1.87 1.79 3kcrY1 LYS 9 HB3 0.00 0.01 0.17 -0.04 1.79 1.93 3kcrY1 LYS 9 HG2 0.00 -0.00 0.06 -0.04 1.46 1.48 3kcrY1 LYS 9 HG3 0.00 0.05 0.03 -0.04 1.46 1.50 3kcrY1 LYS 9 HD2 0.00 0.07 0.02 -0.04 1.69 1.74 3kcrY1 LYS 9 HD3 0.00 -0.08 -0.12 -0.04 1.68 1.44 3kcrY1 LYS 9 HE2 0.00 0.04 -0.07 -0.04 2.99 2.92 3kcrY1 LYS 9 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 3kcrY1 SER 10 H 0.00 0.29 0.24 -0.55 8.46 8.45 3kcrY1 SER 10 HA 0.00 0.00 0.58 -0.75 4.49 4.32 3kcrY1 SER 10 HB2 0.00 -0.02 0.25 -0.04 3.95 4.14 3kcrY1 SER 10 HB3 0.00 0.08 0.19 -0.04 3.93 4.17 3kcrY1 VAL 11 H 0.00 0.10 -0.46 -0.55 8.24 7.33 3kcrY1 VAL 11 HA 0.00 0.25 0.85 -0.75 4.13 4.48 3kcrY1 VAL 11 HB -0.00 0.05 0.16 -0.04 2.12 2.29 3kcrY1 VAL 11 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 3kcrY1 VAL 11 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 3kcrY1 GLU 12 H 0.00 -0.06 0.09 -0.55 8.60 8.09 3kcrY1 GLU 12 HA 0.00 0.20 0.81 -0.75 4.29 4.54 3kcrY1 GLU 12 HB2 0.00 0.04 0.05 -0.04 2.09 2.14 3kcrY1 GLU 12 HB3 0.00 0.12 -0.13 -0.04 1.99 1.93 3kcrY1 GLU 12 HG2 0.00 -0.18 -0.13 -0.04 2.34 1.99 3kcrY1 GLU 12 HG3 0.00 0.24 -0.00 -0.04 2.34 2.53 3kcrY1 GLU 13 H 0.00 0.25 0.31 -0.55 8.60 8.61 3kcrY1 GLU 13 HA 0.00 0.10 0.50 -0.75 4.29 4.14 3kcrY1 GLU 13 HB2 0.00 -0.08 0.12 -0.04 2.09 2.09 3kcrY1 GLU 13 HB3 0.00 0.01 -0.06 -0.04 1.99 1.90 3kcrY1 GLU 13 HG2 0.00 -0.07 -0.01 -0.04 2.34 2.22 3kcrY1 GLU 13 HG3 0.00 0.14 -0.18 -0.04 2.34 2.26 3kcrY1 LEU 14 H 0.00 0.03 -0.36 -0.55 8.37 7.50 3kcrY1 LEU 14 HA 0.00 0.09 0.20 -0.75 4.35 3.89 3kcrY1 LEU 14 HB2 0.00 0.04 -0.20 -0.04 1.64 1.43 3kcrY1 LEU 14 HB3 -0.00 0.06 -0.12 -0.04 1.64 1.54 3kcrY1 LEU 14 HG 0.00 -0.28 -0.44 -0.04 1.64 0.88 3kcrY1 LEU 14 HD13 -0.00 0.08 -0.05 -0.04 0.93 0.92 3kcrY1 LEU 14 HD23 0.00 0.05 -0.03 -0.04 0.89 0.87 3kcrY1 ASN 15 H 0.00 0.27 -0.47 -0.55 8.53 7.78 3kcrY1 ASN 15 HA 0.00 0.08 0.13 -0.75 4.76 4.22 3kcrY1 ASN 15 HB2 0.00 0.13 -0.02 -0.04 2.88 2.94 3kcrY1 ASN 15 HB3 0.00 0.00 0.06 -0.04 2.79 2.81 3kcrY1 ASN 15 HD21 -0.00 0.04 0.12 -0.04 7.03 7.15 3kcrY1 ASN 15 HD22 0.00 0.03 0.06 -0.04 7.74 7.79 3kcrY1 THR 16 H 0.00 0.38 -0.57 -0.55 8.28 7.55 3kcrY1 THR 16 HA 0.00 0.09 0.22 -0.75 4.39 3.95 3kcrY1 THR 16 HB 0.00 0.14 0.07 -0.04 4.32 4.50 3kcrY1 THR 16 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.15 3kcrY1 GLU 17 H 0.01 0.36 -0.32 -0.55 8.60 8.10 3kcrY1 GLU 17 HA 0.01 0.03 0.25 -0.75 4.29 3.82 3kcrY1 GLU 17 HB2 0.01 0.24 0.01 -0.04 2.09 2.30 3kcrY1 GLU 17 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 3kcrY1 GLU 17 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.23 3kcrY1 GLU 17 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 3kcrY1 LEU 18 H 0.01 0.33 -0.70 -0.55 8.37 7.46 3kcrY1 LEU 18 HA 0.01 0.09 0.69 -0.75 4.35 4.39 3kcrY1 LEU 18 HB2 0.00 0.13 0.05 -0.04 1.64 1.78 3kcrY1 LEU 18 HB3 -0.00 -0.03 0.10 -0.04 1.64 1.67 3kcrY1 LEU 18 HG 0.00 -0.04 -0.12 -0.04 1.64 1.44 3kcrY1 LEU 18 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 3kcrY1 LEU 18 HD23 0.00 0.01 -0.23 -0.04 0.89 0.63 3kcrY1 LEU 19 H 0.02 -0.39 -0.16 -0.55 8.37 7.29 3kcrY1 LEU 19 HA 0.02 0.27 0.91 -0.75 4.35 4.80 3kcrY1 LEU 19 HB2 0.01 0.12 -0.07 -0.04 1.64 1.66 3kcrY1 LEU 19 HB3 0.01 -0.02 0.05 -0.04 1.64 1.63 3kcrY1 LEU 19 HG 0.01 -0.09 -0.49 -0.04 1.64 1.02 3kcrY1 LEU 19 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.82 3kcrY1 LEU 19 HD23 0.01 0.03 0.03 -0.04 0.89 0.92 3kcrY1 ASN 20 H 0.02 -0.18 0.11 -0.55 8.53 7.94 3kcrY1 ASN 20 HA 0.02 0.16 0.76 -0.75 4.76 4.94 3kcrY1 ASN 20 HB2 0.01 0.06 0.04 -0.04 2.88 2.95 3kcrY1 ASN 20 HB3 0.00 0.11 0.25 -0.04 2.79 3.11 3kcrY1 ASN 20 HD21 0.00 -0.00 -0.08 -0.04 7.03 6.91 3kcrY1 ASN 20 HD22 0.01 0.06 -0.15 -0.04 7.74 7.61 3kcrY1 LEU 21 H 0.04 -0.31 0.06 -0.55 8.37 7.61 3kcrY1 LEU 21 HA 0.02 0.16 0.68 -0.75 4.35 4.46 3kcrY1 LEU 21 HB2 0.02 0.02 -0.14 -0.04 1.64 1.50 3kcrY1 LEU 21 HB3 0.03 0.30 0.08 -0.04 1.64 2.00 3kcrY1 LEU 21 HG 0.03 -0.03 0.00 -0.04 1.64 1.60 3kcrY1 LEU 21 HD13 0.01 -0.00 0.07 -0.04 0.93 0.97 3kcrY1 LEU 21 HD23 0.02 0.02 0.02 -0.04 0.89 0.90 3kcrY1 LEU 22 H 0.06 -0.05 0.02 -0.55 8.37 7.85 3kcrY1 LEU 22 HA 0.18 0.12 0.76 -0.75 4.35 4.65 3kcrY1 LEU 22 HB2 0.05 0.11 -0.13 -0.04 1.64 1.62 3kcrY1 LEU 22 HB3 0.03 0.03 0.08 -0.04 1.64 1.75 3kcrY1 LEU 22 HG -0.01 -0.01 -0.18 -0.04 1.64 1.40 3kcrY1 LEU 22 HD13 0.03 -0.01 0.03 -0.04 0.93 0.95 3kcrY1 LEU 22 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 3kcrY1 ARG 23 H 0.35 0.16 0.07 -0.55 8.46 8.49 3kcrY1 ARG 23 HA 0.29 -0.03 0.30 -0.75 4.34 4.14 3kcrY1 ARG 23 HB2 0.02 0.26 0.09 -0.04 1.90 2.24 3kcrY1 ARG 23 HB3 0.01 0.03 0.11 -0.04 1.80 1.91 3kcrY1 ARG 23 HG2 -0.07 0.02 -0.20 -0.04 1.67 1.38 3kcrY1 ARG 23 HG3 -0.10 0.07 -0.02 -0.04 1.67 1.59 3kcrY1 ARG 23 HD2 -0.46 -0.14 0.05 -0.04 3.22 2.63 3kcrY1 ARG 23 HD3 -0.34 0.07 -0.01 -0.04 3.22 2.90 3kcrY1 GLU 24 H 0.28 -0.50 -0.03 -0.55 8.60 7.80 3kcrY1 GLU 24 HA 0.06 0.27 0.45 -0.75 4.29 4.32 3kcrY1 GLU 24 HB2 0.05 0.35 -0.61 -0.04 2.09 1.84 3kcrY1 GLU 24 HB3 0.05 -0.09 -0.50 -0.04 1.99 1.41 3kcrY1 GLU 24 HG2 0.01 0.06 -0.02 -0.04 2.34 2.34 3kcrY1 GLU 24 HG3 0.00 -0.17 -0.05 -0.04 2.34 2.09 3kcrY1 GLN 25 H 0.10 -0.06 0.02 -0.55 8.47 7.98 3kcrY1 GLN 25 HA -0.14 -0.11 0.80 -0.75 4.36 4.15 3kcrY1 GLN 25 HB2 -0.33 0.21 0.06 -0.04 2.15 2.05 3kcrY1 GLN 25 HB3 -0.15 0.11 -0.03 -0.04 2.02 1.91 3kcrY1 GLN 25 HG2 -0.13 -0.24 -0.04 -0.04 2.40 1.94 3kcrY1 GLN 25 HG3 -1.35 0.08 -0.16 -0.04 2.39 0.91 3kcrY1 GLN 25 HE21 0.03 0.08 0.04 -0.04 6.97 7.07 3kcrY1 GLN 25 HE22 0.07 0.00 -0.05 -0.04 7.69 7.67 3kcrY1 PHE 26 H 0.10 -0.02 -0.32 -0.55 8.34 7.55 3kcrY1 PHE 26 HA -0.00 0.30 0.68 -0.75 4.62 4.84 3kcrY1 PHE 26 HB2 -0.00 -0.06 -0.07 -0.04 3.15 2.98 3kcrY1 PHE 26 HB3 -0.00 0.15 0.09 -0.04 3.06 3.26 3kcrY1 PHE 26 HD2 -0.00 -0.20 0.04 -0.04 7.28 7.08 3kcrY1 PHE 26 HE2 -0.00 0.04 0.01 -0.04 7.38 7.39 3kcrY1 PHE 26 HZ -0.00 0.08 -0.01 -0.04 7.32 7.35 3kcrY1 ASN 27 H 0.02 -0.39 -0.29 -0.55 8.53 7.33 3kcrY1 ASN 27 HA 0.04 0.28 0.51 -0.75 4.76 4.82 3kcrY1 ASN 27 HB2 0.03 0.08 0.01 -0.04 2.88 2.97 3kcrY1 ASN 27 HB3 0.06 0.16 -0.12 -0.04 2.79 2.85 3kcrY1 ASN 27 HD21 0.03 0.13 -0.01 -0.04 7.03 7.15 3kcrY1 ASN 27 HD22 0.02 0.03 -0.26 -0.04 7.74 7.49 3kcrY1 LEU 28 H -0.02 -0.20 0.16 -0.55 8.37 7.77 3kcrY1 LEU 28 HA -0.01 0.35 0.89 -0.75 4.35 4.82 3kcrY1 LEU 28 HB2 -0.00 0.09 -0.10 -0.04 1.64 1.58 3kcrY1 LEU 28 HB3 -0.01 0.13 0.08 -0.04 1.64 1.80 3kcrY1 LEU 28 HG -0.02 -0.06 0.00 -0.04 1.64 1.51 3kcrY1 LEU 28 HD13 -0.02 0.01 0.04 -0.04 0.93 0.91 3kcrY1 LEU 28 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 3kcrY1 ARG 29 H -0.06 -0.09 0.44 -0.55 8.46 8.19 3kcrY1 ARG 29 HA -0.05 0.18 0.83 -0.75 4.34 4.54 3kcrY1 ARG 29 HB2 -0.10 -0.06 0.13 -0.04 1.90 1.83 3kcrY1 ARG 29 HB3 -0.06 0.09 0.17 -0.04 1.80 1.96 3kcrY1 ARG 29 HG2 -0.03 0.08 -0.11 -0.04 1.67 1.57 3kcrY1 ARG 29 HG3 -0.03 0.01 -0.26 -0.04 1.67 1.34 3kcrY1 ARG 29 HD2 -0.03 0.04 -0.10 -0.04 3.22 3.09 3kcrY1 ARG 29 HD3 -0.02 0.07 -0.15 -0.04 3.22 3.08 3kcrY1 MET 30 H -0.08 -0.33 -0.11 -0.55 8.47 7.41 3kcrY1 MET 30 HA -0.11 0.31 0.62 -0.75 4.52 4.59 3kcrY1 MET 30 HB2 -0.14 0.15 -0.34 -0.04 2.15 1.78 3kcrY1 MET 30 HB3 -0.03 -0.12 -0.60 -0.04 2.03 1.24 3kcrY1 MET 30 HG2 -0.02 0.04 -0.38 -0.04 2.63 2.23 3kcrY1 MET 30 HG3 -0.04 0.06 -0.04 -0.04 2.56 2.49 3kcrY1 MET 30 HE3 0.02 0.00 -0.08 -0.04 2.10 2.00 3kcrY1 GLN 31 H -0.03 -0.26 -0.54 -0.55 8.47 7.10 3kcrY1 GLN 31 HA -0.02 0.28 0.54 -0.75 4.36 4.41 3kcrY1 GLN 31 HB2 -0.01 0.07 -0.19 -0.04 2.15 1.98 3kcrY1 GLN 31 HB3 -0.01 0.17 -0.04 -0.04 2.02 2.10 3kcrY1 GLN 31 HG2 -0.00 -0.33 -0.45 -0.04 2.40 1.58 3kcrY1 GLN 31 HG3 0.00 0.14 -0.07 -0.04 2.39 2.42 3kcrY1 GLN 31 HE21 0.00 0.01 -0.07 -0.04 6.97 6.87 3kcrY1 GLN 31 HE22 0.00 0.04 -0.06 -0.04 7.69 7.63 3kcrY1 ALA 32 H -0.03 0.10 -0.59 -0.55 8.40 7.33 3kcrY1 ALA 32 HA -0.02 0.16 0.67 -0.75 4.34 4.40 3kcrY1 ALA 32 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 3kcrY1 ALA 33 H -0.04 -0.04 -0.86 -0.55 8.40 6.90 3kcrY1 ALA 33 HA -0.03 0.08 0.40 -0.75 4.34 4.04 3kcrY1 ALA 33 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 3kcrY1 SER 34 H -0.02 -0.09 -1.28 -0.55 8.46 6.52 3kcrY1 SER 34 HA -0.01 0.09 0.48 -0.75 4.49 4.29 3kcrY1 SER 34 HB2 -0.01 0.10 -0.20 -0.04 3.95 3.79 3kcrY1 SER 34 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 3kcrY1 GLY 35 H -0.01 0.15 -0.42 -0.55 8.43 7.60 3kcrY1 GLY 35 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 3kcrY1 GLY 35 HA3 -0.00 -0.10 0.26 -0.51 4.01 3.65 3kcrY1 GLN 36 H -0.00 0.04 0.14 -0.55 8.47 8.10 3kcrY1 GLN 36 HA 0.00 -0.04 0.34 -0.75 4.36 3.91 3kcrY1 GLN 36 HB2 0.00 0.20 0.14 -0.04 2.15 2.45 3kcrY1 GLN 36 HB3 0.00 -0.06 0.16 -0.04 2.02 2.09 3kcrY1 GLN 36 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 3kcrY1 GLN 36 HG3 0.00 0.06 -0.06 -0.04 2.39 2.35 3kcrY1 GLN 36 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 3kcrY1 GLN 36 HE22 0.00 -0.04 0.02 -0.04 7.69 7.63 3kcrY1 LEU 37 H 0.01 0.13 0.01 -0.55 8.37 7.97 3kcrY1 LEU 37 HA 0.01 0.23 0.88 -0.75 4.35 4.72 3kcrY1 LEU 37 HB2 0.01 -0.01 0.10 -0.04 1.64 1.69 3kcrY1 LEU 37 HB3 0.01 -0.08 -0.18 -0.04 1.64 1.35 3kcrY1 LEU 37 HG -0.00 0.01 -0.50 -0.04 1.64 1.11 3kcrY1 LEU 37 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 3kcrY1 LEU 37 HD23 -0.01 0.07 -0.12 -0.04 0.89 0.79 3kcrY1 GLN 38 H 0.03 0.34 -0.03 -0.55 8.47 8.26 3kcrY1 GLN 38 HA 0.03 0.16 0.73 -0.75 4.36 4.53 3kcrY1 GLN 38 HB2 0.02 0.02 0.20 -0.04 2.15 2.35 3kcrY1 GLN 38 HB3 0.02 0.03 0.02 -0.04 2.02 2.04 3kcrY1 GLN 38 HG2 0.02 0.03 -0.04 -0.04 2.40 2.37 3kcrY1 GLN 38 HG3 0.03 0.01 -0.07 -0.04 2.39 2.32 3kcrY1 GLN 38 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 3kcrY1 GLN 38 HE22 0.01 0.03 -0.04 -0.04 7.69 7.66 3kcrY1 GLN 39 H 0.06 0.15 -0.62 -0.55 8.47 7.51 3kcrY1 GLN 39 HA 0.36 0.16 0.67 -0.75 4.36 4.79 3kcrY1 GLN 39 HB2 0.02 0.04 0.12 -0.04 2.15 2.28 3kcrY1 GLN 39 HB3 0.00 -0.02 0.13 -0.04 2.02 2.10 3kcrY1 GLN 39 HG2 0.16 0.07 0.01 -0.04 2.40 2.60 3kcrY1 GLN 39 HG3 0.07 -0.05 -0.60 -0.04 2.39 1.77 3kcrY1 GLN 39 HE21 0.01 0.07 0.01 -0.04 6.97 7.02 3kcrY1 GLN 39 HE22 0.02 -0.09 -0.01 -0.04 7.69 7.57 3kcrY1 SER 40 H 0.21 0.26 0.01 -0.55 8.46 8.39 3kcrY1 SER 40 HA 0.04 0.13 0.25 -0.75 4.49 4.15 3kcrY1 SER 40 HB2 0.08 0.02 0.05 -0.04 3.95 4.06 3kcrY1 SER 40 HB3 0.04 0.06 0.06 -0.04 3.93 4.04 3kcrY1 HIS 41 H 0.44 0.06 -0.10 -0.55 8.41 8.26 3kcrY1 HIS 41 HA -0.00 0.08 0.28 -0.75 4.63 4.23 3kcrY1 HIS 41 HB2 -0.00 0.08 0.03 -0.04 3.26 3.32 3kcrY1 HIS 41 HB3 -0.00 0.02 0.07 -0.04 3.20 3.25 3kcrY1 HIS 41 HD2 0.00 0.05 -0.11 -0.04 6.97 6.86 3kcrY1 HIS 41 HE1 -0.00 0.07 0.08 -0.04 7.75 7.86 3kcrY1 LEU 42 H -0.45 0.26 -0.51 -0.55 8.37 7.13 3kcrY1 LEU 42 HA -0.25 0.11 0.36 -0.75 4.35 3.82 3kcrY1 LEU 42 HB2 -0.15 0.07 -0.00 -0.04 1.64 1.52 3kcrY1 LEU 42 HB3 -0.15 0.03 0.01 -0.04 1.64 1.49 3kcrY1 LEU 42 HG -0.57 -0.07 -0.01 -0.04 1.64 0.95 3kcrY1 LEU 42 HD13 -0.09 0.02 0.03 -0.04 0.93 0.84 3kcrY1 LEU 42 HD23 -0.44 -0.00 -0.05 -0.04 0.89 0.36 3kcrY1 LEU 43 H -0.08 0.40 -0.16 -0.55 8.37 7.99 3kcrY1 LEU 43 HA -0.04 0.09 0.33 -0.75 4.35 3.97 3kcrY1 LEU 43 HB2 -0.02 0.19 0.15 -0.04 1.64 1.92 3kcrY1 LEU 43 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.57 3kcrY1 LEU 43 HG -0.03 -0.02 0.02 -0.04 1.64 1.57 3kcrY1 LEU 43 HD13 -0.04 -0.03 0.07 -0.04 0.93 0.89 3kcrY1 LEU 43 HD23 -0.02 0.01 0.06 -0.04 0.89 0.89 3kcrY1 LYS 44 H -0.02 0.27 -0.29 -0.55 8.42 7.82 3kcrY1 LYS 44 HA -0.00 0.05 0.38 -0.75 4.32 3.99 3kcrY1 LYS 44 HB2 0.01 0.17 0.04 -0.04 1.87 2.05 3kcrY1 LYS 44 HB3 0.01 0.00 0.11 -0.04 1.79 1.87 3kcrY1 LYS 44 HG2 0.01 0.00 -0.00 -0.04 1.46 1.43 3kcrY1 LYS 44 HG3 0.01 0.06 0.04 -0.04 1.46 1.53 3kcrY1 LYS 44 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 3kcrY1 LYS 44 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 3kcrY1 LYS 44 HE2 0.03 0.03 -0.08 -0.04 2.99 2.93 3kcrY1 LYS 44 HE3 0.04 0.09 -0.36 -0.04 2.99 2.71 3kcrY1 GLN 45 H -0.03 0.31 -0.63 -0.55 8.47 7.58 3kcrY1 GLN 45 HA -0.00 0.06 0.64 -0.75 4.36 4.30 3kcrY1 GLN 45 HB2 -0.02 0.09 0.02 -0.04 2.15 2.20 3kcrY1 GLN 45 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 3kcrY1 GLN 45 HG2 0.01 -0.02 -0.16 -0.04 2.40 2.18 3kcrY1 GLN 45 HG3 0.01 -0.00 -0.02 -0.04 2.39 2.33 3kcrY1 GLN 45 HE21 0.00 0.07 -0.02 -0.04 6.97 6.98 3kcrY1 GLN 45 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 3kcrY1 VAL 46 H -0.02 0.33 -0.28 -0.55 8.24 7.73 3kcrY1 VAL 46 HA -0.01 0.17 0.83 -0.75 4.13 4.37 3kcrY1 VAL 46 HB -0.01 0.13 0.20 -0.04 2.12 2.39 3kcrY1 VAL 46 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.87 3kcrY1 VAL 46 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 3kcrY1 ARG 47 H -0.01 0.25 -0.03 -0.55 8.46 8.12 3kcrY1 ARG 47 HA -0.00 0.11 0.47 -0.75 4.34 4.16 3kcrY1 ARG 47 HB2 -0.00 0.10 0.16 -0.04 1.90 2.12 3kcrY1 ARG 47 HB3 -0.00 -0.01 -0.09 -0.04 1.80 1.66 3kcrY1 ARG 47 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.66 3kcrY1 ARG 47 HG3 -0.01 0.01 0.06 -0.04 1.67 1.70 3kcrY1 ARG 47 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 3kcrY1 ARG 47 HD3 -0.00 0.00 0.03 -0.04 3.22 3.21 3kcrY1 ARG 48 H -0.00 0.44 -0.05 -0.55 8.46 8.29 3kcrY1 ARG 48 HA 0.00 0.01 0.30 -0.75 4.34 3.90 3kcrY1 ARG 48 HB2 0.00 0.16 0.25 -0.04 1.90 2.26 3kcrY1 ARG 48 HB3 0.00 -0.01 0.20 -0.04 1.80 1.95 3kcrY1 ARG 48 HG2 0.00 -0.03 0.02 -0.04 1.67 1.63 3kcrY1 ARG 48 HG3 0.00 -0.08 0.10 -0.04 1.67 1.65 3kcrY1 ARG 48 HD2 0.00 0.10 0.11 -0.04 3.22 3.39 3kcrY1 ARG 48 HD3 0.01 -0.02 0.05 -0.04 3.22 3.21 3kcrY1 ASP 49 H 0.00 0.09 0.09 -0.55 8.40 8.03 3kcrY1 ASP 49 HA 0.00 0.16 0.71 -0.75 4.63 4.75 3kcrY1 ASP 49 HB2 -0.00 0.05 -0.54 -0.04 2.71 2.18 3kcrY1 ASP 49 HB3 -0.00 0.16 -0.46 -0.04 2.70 2.36 3kcrY1 VAL 50 H 0.00 0.49 0.15 -0.55 8.24 8.33 3kcrY1 VAL 50 HA 0.00 0.11 0.77 -0.75 4.13 4.26 3kcrY1 VAL 50 HB 0.01 -0.04 0.13 -0.04 2.12 2.18 3kcrY1 VAL 50 HG13 0.01 0.00 -0.09 -0.04 0.97 0.84 3kcrY1 VAL 50 HG23 0.00 0.10 0.09 -0.04 0.95 1.10 3kcrY1 ALA 51 H 0.00 -0.09 0.14 -0.55 8.40 7.90 3kcrY1 ALA 51 HA 0.00 0.15 0.66 -0.75 4.34 4.40 3kcrY1 ALA 51 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 3kcrY1 ARG 52 H 0.00 0.08 -0.56 -0.55 8.46 7.44 3kcrY1 ARG 52 HA 0.00 0.14 0.52 -0.75 4.34 4.24 3kcrY1 ARG 52 HB2 0.00 0.21 -0.10 -0.04 1.90 1.97 3kcrY1 ARG 52 HB3 0.00 -0.01 0.00 -0.04 1.80 1.75 3kcrY1 ARG 52 HG2 0.00 0.01 -0.16 -0.04 1.67 1.48 3kcrY1 ARG 52 HG3 0.00 -0.18 -0.24 -0.04 1.67 1.20 3kcrY1 ARG 52 HD2 0.00 0.05 0.07 -0.04 3.22 3.30 3kcrY1 ARG 52 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.10 3kcrY1 VAL 53 H 0.00 0.05 -0.35 -0.55 8.24 7.40 3kcrY1 VAL 53 HA 0.00 0.09 0.41 -0.75 4.13 3.88 3kcrY1 VAL 53 HB 0.00 0.20 0.14 -0.04 2.12 2.42 3kcrY1 VAL 53 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 3kcrY1 VAL 53 HG23 0.00 0.04 0.08 -0.04 0.95 1.04 3kcrY1 LYS 54 H 0.00 0.23 -0.44 -0.55 8.42 7.66 3kcrY1 LYS 54 HA 0.00 0.14 0.25 -0.75 4.32 3.96 3kcrY1 LYS 54 HB2 0.00 0.09 -0.02 -0.04 1.87 1.91 3kcrY1 LYS 54 HB3 0.00 -0.00 0.06 -0.04 1.79 1.81 3kcrY1 LYS 54 HG2 0.00 -0.01 -0.05 -0.04 1.46 1.36 3kcrY1 LYS 54 HG3 0.00 0.12 0.03 -0.04 1.46 1.57 3kcrY1 LYS 54 HD2 0.00 0.02 0.02 -0.04 1.69 1.68 3kcrY1 LYS 54 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 3kcrY1 LYS 54 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 3kcrY1 LYS 54 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3kcrY1 THR 55 H 0.00 0.22 -0.30 -0.55 8.28 7.64 3kcrY1 THR 55 HA 0.00 0.12 0.86 -0.75 4.39 4.62 3kcrY1 THR 55 HB 0.00 0.05 0.06 -0.04 4.32 4.40 3kcrY1 THR 55 HG23 0.00 -0.01 0.06 -0.04 1.22 1.24 3kcrY1 LEU 56 H 0.00 0.51 -0.33 -0.55 8.37 8.01 3kcrY1 LEU 56 HA 0.00 0.03 0.32 -0.75 4.35 3.95 3kcrY1 LEU 56 HB2 0.00 0.10 0.08 -0.04 1.64 1.78 3kcrY1 LEU 56 HB3 0.00 0.20 0.16 -0.04 1.64 1.96 3kcrY1 LEU 56 HG 0.00 0.14 0.04 -0.04 1.64 1.78 3kcrY1 LEU 56 HD13 0.00 -0.06 0.01 -0.04 0.93 0.84 3kcrY1 LEU 56 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 3kcrY1 LEU 57 H 0.00 0.03 -0.79 -0.55 8.37 7.07 3kcrY1 LEU 57 HA 0.00 -0.00 0.83 -0.75 4.35 4.43 3kcrY1 LEU 57 HB2 0.00 0.18 0.06 -0.04 1.64 1.84 3kcrY1 LEU 57 HB3 0.00 0.08 0.12 -0.04 1.64 1.80 3kcrY1 LEU 57 HG 0.00 0.02 -0.16 -0.04 1.64 1.46 3kcrY1 LEU 57 HD13 0.00 -0.02 0.03 -0.04 0.93 0.91 3kcrY1 LEU 57 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 3kcrY1 ASN 58 H 0.00 0.42 -0.01 -0.55 8.53 8.39 3kcrY1 ASN 58 HA 0.00 0.14 0.54 -0.75 4.76 4.69 3kcrY1 ASN 58 HB2 0.00 0.04 0.17 -0.04 2.88 3.05 3kcrY1 ASN 58 HB3 0.00 0.01 0.03 -0.04 2.79 2.78 3kcrY1 ASN 58 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 3kcrY1 ASN 58 HD22 0.00 0.02 0.04 -0.04 7.74 7.75 3kcrY1 GLU 59 H 0.00 0.52 0.11 -0.55 8.60 8.68 3kcrY1 GLU 59 HA 0.00 0.09 0.55 -0.75 4.29 4.17 3kcrY1 GLU 59 HB2 0.00 -0.03 0.17 -0.04 2.09 2.19 3kcrY1 GLU 59 HB3 0.00 0.01 0.10 -0.04 1.99 2.06 3kcrY1 GLU 59 HG2 0.00 -0.01 -0.09 -0.04 2.34 2.20 3kcrY1 GLU 59 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 3kcrY1 LYS 60 H 0.00 0.04 -0.30 -0.55 8.42 7.61 3kcrY1 LYS 60 HA 0.00 0.21 0.45 -0.75 4.32 4.22 3kcrY1 LYS 60 HB2 0.00 0.30 0.01 -0.04 1.87 2.14 3kcrY1 LYS 60 HB3 0.00 -0.07 0.11 -0.04 1.79 1.79 3kcrY1 LYS 60 HG2 0.00 -0.10 0.01 -0.04 1.46 1.34 3kcrY1 LYS 60 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 3kcrY1 LYS 60 HD2 0.00 0.01 -0.05 -0.04 1.69 1.60 3kcrY1 LYS 60 HD3 0.00 0.04 -0.29 -0.04 1.68 1.39 3kcrY1 LYS 60 HE2 0.00 -0.03 -0.10 -0.04 2.99 2.82 3kcrY1 LYS 60 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 3kcrY1 ALA 61 H 0.00 0.12 -0.68 -0.55 8.40 7.30 3kcrY1 ALA 61 HA 0.00 0.18 0.31 -0.75 4.34 4.07 3kcrY1 ALA 61 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 3kcrY1 GLY 62 H 0.00 0.14 0.07 -0.55 8.43 8.09 3kcrY1 GLY 62 HA2 0.00 -0.05 0.41 -0.51 4.01 3.86 3kcrY1 GLY 62 HA3 0.00 0.01 0.55 -0.51 4.01 4.06 3kcrY1 ALA 63 H 0.00 0.11 -0.65 -0.55 8.40 7.31 3kcrY1 ALA 63 HA 0.00 0.05 0.45 -0.75 4.34 4.09 3kcrY1 ALA 63 HB3 0.00 0.04 -0.00 -0.04 1.41 1.41