============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 11 0.900 12.120 71.236 8.393 -99.200 -91.000 PHE 58 1.000 28.191 82.625 20.576 -99.200 -91.000 PHE 61 1.000 22.673 79.548 15.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2axyC1 LYS 10 HA -0.00 -0.02 0.15 -0.75 4.32 3.69 2axyC1 LYS 10 HB2 -0.01 -0.18 0.10 -0.04 1.87 1.74 2axyC1 LYS 10 HB3 -0.00 0.03 0.07 -0.04 1.79 1.84 2axyC1 LYS 10 HG2 -0.01 0.03 -0.00 -0.04 1.46 1.44 2axyC1 LYS 10 HG3 -0.01 -0.10 -0.05 -0.04 1.46 1.26 2axyC1 LYS 10 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 2axyC1 LYS 10 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2axyC1 LYS 10 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 2axyC1 LYS 10 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 2axyC1 ASN 11 H -0.01 0.11 -0.02 -0.55 8.53 8.07 2axyC1 ASN 11 HA -0.01 0.19 0.83 -0.75 4.76 5.01 2axyC1 ASN 11 HB2 0.00 0.05 -0.08 -0.04 2.88 2.81 2axyC1 ASN 11 HB3 -0.00 -0.02 0.15 -0.04 2.79 2.88 2axyC1 ASN 11 HD21 0.00 -0.03 0.05 -0.04 7.03 7.01 2axyC1 ASN 11 HD22 0.00 0.01 0.06 -0.04 7.74 7.78 2axyC1 VAL 12 H -0.02 0.18 -0.07 -0.55 8.24 7.78 2axyC1 VAL 12 HA -0.02 0.09 0.70 -0.75 4.13 4.16 2axyC1 VAL 12 HB -0.02 0.07 0.10 -0.04 2.12 2.23 2axyC1 VAL 12 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.91 2axyC1 VAL 12 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.83 2axyC1 THR 13 H -0.02 0.08 0.15 -0.55 8.28 7.94 2axyC1 THR 13 HA -0.04 0.03 0.30 -0.75 4.39 3.93 2axyC1 THR 13 HB -0.02 -0.00 0.09 -0.04 4.32 4.35 2axyC1 THR 13 HG23 -0.02 -0.00 -0.06 -0.04 1.22 1.10 2axyC1 LEU 14 H -0.05 0.57 0.26 -0.55 8.37 8.60 2axyC1 LEU 14 HA -0.04 0.16 0.80 -0.75 4.35 4.51 2axyC1 LEU 14 HB2 -0.09 0.04 0.02 -0.04 1.64 1.57 2axyC1 LEU 14 HB3 -0.07 -0.01 -0.02 -0.04 1.64 1.50 2axyC1 LEU 14 HG -0.07 0.11 -0.24 -0.04 1.64 1.40 2axyC1 LEU 14 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.70 2axyC1 LEU 14 HD23 -0.05 0.03 -0.02 -0.04 0.89 0.81 2axyC1 THR 15 H -0.04 0.24 0.14 -0.55 8.28 8.07 2axyC1 THR 15 HA -0.03 0.34 1.04 -0.75 4.39 4.99 2axyC1 THR 15 HB -0.02 -0.04 0.13 -0.04 4.32 4.36 2axyC1 THR 15 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.03 2axyC1 ILE 16 H -0.03 0.81 0.35 -0.55 8.25 8.84 2axyC1 ILE 16 HA -0.03 0.11 0.87 -0.75 4.18 4.38 2axyC1 ILE 16 HB -0.03 0.01 0.13 -0.04 1.89 1.96 2axyC1 ILE 16 HG12 -0.08 -0.06 -0.24 -0.04 1.49 1.07 2axyC1 ILE 16 HG13 -0.11 0.01 -0.08 -0.04 1.21 0.98 2axyC1 ILE 16 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.71 2axyC1 ILE 16 HD13 -0.08 0.04 -0.08 -0.04 0.88 0.72 2axyC1 ARG 17 H -0.01 0.20 0.19 -0.55 8.46 8.29 2axyC1 ARG 17 HA 0.01 0.33 1.09 -0.75 4.34 5.01 2axyC1 ARG 17 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 2axyC1 ARG 17 HB3 -0.00 0.01 -0.07 -0.04 1.80 1.69 2axyC1 ARG 17 HG2 -0.00 0.03 -0.12 -0.04 1.67 1.53 2axyC1 ARG 17 HG3 -0.01 -0.05 -0.41 -0.04 1.67 1.15 2axyC1 ARG 17 HD2 -0.01 -0.01 -0.11 -0.04 3.22 3.06 2axyC1 ARG 17 HD3 -0.01 0.01 -0.10 -0.04 3.22 3.08 2axyC1 LEU 18 H 0.02 0.71 0.38 -0.55 8.37 8.93 2axyC1 LEU 18 HA 0.03 0.14 0.90 -0.75 4.35 4.66 2axyC1 LEU 18 HB2 0.04 -0.06 0.15 -0.04 1.64 1.73 2axyC1 LEU 18 HB3 0.05 0.06 0.01 -0.04 1.64 1.72 2axyC1 LEU 18 HG 0.14 0.04 -0.07 -0.04 1.64 1.71 2axyC1 LEU 18 HD13 0.16 0.02 -0.11 -0.04 0.93 0.96 2axyC1 LEU 18 HD23 0.08 -0.04 -0.23 -0.04 0.89 0.65 2axyC1 LEU 19 H -0.01 0.19 0.11 -0.55 8.37 8.12 2axyC1 LEU 19 HA -0.03 0.33 0.80 -0.75 4.35 4.69 2axyC1 LEU 19 HB2 -0.03 -0.02 0.03 -0.04 1.64 1.58 2axyC1 LEU 19 HB3 -0.05 0.00 0.14 -0.04 1.64 1.69 2axyC1 LEU 19 HG -0.10 0.03 0.03 -0.04 1.64 1.55 2axyC1 LEU 19 HD13 -0.03 0.04 -0.06 -0.04 0.93 0.84 2axyC1 LEU 19 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.80 2axyC1 HIS 21 HA 0.00 0.14 0.44 -0.75 4.63 4.46 2axyC1 HIS 21 HB2 0.00 -0.09 0.12 -0.04 3.26 3.25 2axyC1 HIS 21 HB3 0.00 -0.06 0.12 -0.04 3.20 3.22 2axyC1 HIS 21 HD2 0.00 0.02 0.10 -0.04 6.97 7.05 2axyC1 HIS 21 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 2axyC1 GLY 22 H 0.10 0.61 0.22 -0.55 8.43 8.82 2axyC1 GLY 22 HA2 0.03 0.06 0.31 -0.51 4.01 3.90 2axyC1 GLY 22 HA3 0.04 0.12 0.29 -0.51 4.01 3.95 2axyC1 LYS 23 H 0.05 0.12 -0.15 -0.55 8.42 7.88 2axyC1 LYS 23 HA 0.02 0.06 0.41 -0.75 4.32 4.05 2axyC1 LYS 23 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 2axyC1 LYS 23 HB3 0.01 -0.02 0.09 -0.04 1.79 1.82 2axyC1 LYS 23 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.34 2axyC1 LYS 23 HG3 0.00 0.05 -0.27 -0.04 1.46 1.20 2axyC1 LYS 23 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.62 2axyC1 LYS 23 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 2axyC1 LYS 23 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 2axyC1 LYS 23 HE3 -0.02 0.06 -0.04 -0.04 2.99 2.95 2axyC1 GLU 24 H 0.07 0.17 -0.23 -0.55 8.60 8.06 2axyC1 GLU 24 HA 0.02 0.08 0.43 -0.75 4.29 4.06 2axyC1 GLU 24 HB2 0.06 0.26 0.08 -0.04 2.09 2.45 2axyC1 GLU 24 HB3 0.03 0.00 -0.03 -0.04 1.99 1.95 2axyC1 GLU 24 HG2 0.04 0.03 0.02 -0.04 2.34 2.39 2axyC1 GLU 24 HG3 0.09 -0.14 0.04 -0.04 2.34 2.29 2axyC1 VAL 25 H 0.03 0.46 -0.19 -0.55 8.24 8.00 2axyC1 VAL 25 HA 0.01 0.04 0.35 -0.75 4.13 3.77 2axyC1 VAL 25 HB 0.01 0.10 0.07 -0.04 2.12 2.26 2axyC1 VAL 25 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.80 2axyC1 VAL 25 HG23 0.01 0.04 -0.10 -0.04 0.95 0.85 2axyC1 GLY 26 H 0.01 0.49 -0.19 -0.55 8.43 8.19 2axyC1 GLY 26 HA2 0.01 -0.03 0.37 -0.51 4.01 3.84 2axyC1 GLY 26 HA3 0.01 0.05 0.27 -0.51 4.01 3.82 2axyC1 SER 27 H 0.01 0.38 -0.33 -0.55 8.46 7.97 2axyC1 SER 27 HA -0.00 -0.04 0.45 -0.75 4.49 4.14 2axyC1 SER 27 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.94 2axyC1 SER 27 HB3 -0.00 0.14 0.12 -0.04 3.93 4.14 2axyC1 ILE 28 H -0.00 0.46 -0.12 -0.55 8.25 8.03 2axyC1 ILE 28 HA -0.01 0.05 0.38 -0.75 4.18 3.85 2axyC1 ILE 28 HB -0.00 0.01 0.12 -0.04 1.89 1.98 2axyC1 ILE 28 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 2axyC1 ILE 28 HG13 -0.01 0.06 -0.01 -0.04 1.21 1.21 2axyC1 ILE 28 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.71 2axyC1 ILE 28 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.63 2axyC1 ILE 29 H 0.00 0.63 -0.11 -0.55 8.25 8.22 2axyC1 ILE 29 HA 0.00 -0.02 0.54 -0.75 4.18 3.94 2axyC1 ILE 29 HB 0.00 0.07 0.14 -0.04 1.89 2.07 2axyC1 ILE 29 HG12 0.00 -0.04 0.00 -0.04 1.49 1.42 2axyC1 ILE 29 HG13 0.00 0.08 0.01 -0.04 1.21 1.25 2axyC1 ILE 29 HG23 0.00 0.01 -0.05 -0.04 0.93 0.85 2axyC1 ILE 29 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.74 2axyC1 GLY 30 H 0.00 0.62 -0.05 -0.55 8.43 8.45 2axyC1 GLY 30 HA2 -0.00 0.10 0.36 -0.51 4.01 3.95 2axyC1 GLY 30 HA3 -0.00 -0.01 0.47 -0.51 4.01 3.96 2axyC1 LYS 31 H -0.00 0.16 0.15 -0.55 8.42 8.18 2axyC1 LYS 31 HA 0.00 0.03 0.51 -0.75 4.32 4.11 2axyC1 LYS 31 HB2 -0.00 0.02 0.14 -0.04 1.87 1.99 2axyC1 LYS 31 HB3 -0.00 0.02 0.07 -0.04 1.79 1.84 2axyC1 LYS 31 HG2 -0.00 0.02 0.07 -0.04 1.46 1.50 2axyC1 LYS 31 HG3 -0.00 -0.00 0.13 -0.04 1.46 1.55 2axyC1 LYS 31 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 2axyC1 LYS 31 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.67 2axyC1 LYS 31 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 2axyC1 LYS 31 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 2axyC1 LYS 32 H 0.00 0.13 0.21 -0.55 8.42 8.20 2axyC1 LYS 32 HA 0.00 0.02 0.34 -0.75 4.32 3.92 2axyC1 LYS 32 HB2 0.00 0.04 -0.35 -0.04 1.87 1.51 2axyC1 LYS 32 HB3 0.00 0.05 0.19 -0.04 1.79 1.98 2axyC1 LYS 32 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 2axyC1 LYS 32 HG3 0.00 0.01 0.08 -0.04 1.46 1.51 2axyC1 LYS 32 HD2 0.00 -0.03 0.05 -0.04 1.69 1.67 2axyC1 LYS 32 HD3 0.00 -0.02 -0.10 -0.04 1.68 1.53 2axyC1 LYS 32 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2axyC1 LYS 32 HE3 0.00 0.02 -0.00 -0.04 2.99 2.96 2axyC1 GLY 33 H 0.00 0.44 -0.51 -0.55 8.43 7.81 2axyC1 GLY 33 HA2 0.00 0.13 0.21 -0.51 4.01 3.84 2axyC1 GLY 33 HA3 0.00 0.01 0.44 -0.51 4.01 3.95 2axyC1 GLU 34 H 0.00 0.48 -0.31 -0.55 8.60 8.22 2axyC1 GLU 34 HA 0.00 0.05 0.33 -0.75 4.29 3.92 2axyC1 GLU 34 HB2 0.00 -0.05 0.05 -0.04 2.09 2.06 2axyC1 GLU 34 HB3 0.00 0.00 0.04 -0.04 1.99 2.00 2axyC1 GLU 34 HG2 -0.00 0.08 0.11 -0.04 2.34 2.48 2axyC1 GLU 34 HG3 -0.00 -0.01 -0.06 -0.04 2.34 2.22 2axyC1 SER 35 H -0.00 0.23 -0.10 -0.55 8.46 8.04 2axyC1 SER 35 HA -0.00 0.01 0.49 -0.75 4.49 4.23 2axyC1 SER 35 HB2 -0.00 -0.13 0.00 -0.04 3.95 3.78 2axyC1 SER 35 HB3 -0.00 0.04 -0.41 -0.04 3.93 3.51 2axyC1 VAL 36 H 0.00 0.30 0.06 -0.55 8.24 8.05 2axyC1 VAL 36 HA 0.00 0.08 0.40 -0.75 4.13 3.86 2axyC1 VAL 36 HB 0.00 0.03 0.01 -0.04 2.12 2.12 2axyC1 VAL 36 HG13 0.00 0.00 0.07 -0.04 0.97 1.00 2axyC1 VAL 36 HG23 0.00 -0.02 -0.02 -0.04 0.95 0.87 2axyC1 LYS 37 H 0.00 0.45 -0.19 -0.55 8.42 8.13 2axyC1 LYS 37 HA 0.00 -0.03 0.47 -0.75 4.32 4.01 2axyC1 LYS 37 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 2axyC1 LYS 37 HB3 0.00 0.09 0.12 -0.04 1.79 1.96 2axyC1 LYS 37 HG2 0.00 -0.01 -0.23 -0.04 1.46 1.18 2axyC1 LYS 37 HG3 0.00 -0.06 0.03 -0.04 1.46 1.39 2axyC1 LYS 37 HD2 0.00 0.03 -0.02 -0.04 1.69 1.67 2axyC1 LYS 37 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 2axyC1 LYS 37 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 2axyC1 LYS 37 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2axyC1 LYS 38 H 0.00 0.41 -0.28 -0.55 8.42 8.00 2axyC1 LYS 38 HA 0.00 -0.06 0.29 -0.75 4.32 3.80 2axyC1 LYS 38 HB2 0.00 0.30 0.23 -0.04 1.87 2.36 2axyC1 LYS 38 HB3 0.00 -0.10 0.13 -0.04 1.79 1.78 2axyC1 LYS 38 HG2 0.00 -0.10 0.04 -0.04 1.46 1.36 2axyC1 LYS 38 HG3 0.00 0.17 0.10 -0.04 1.46 1.69 2axyC1 LYS 38 HD2 0.00 -0.08 0.00 -0.04 1.69 1.57 2axyC1 LYS 38 HD3 -0.00 0.03 0.03 -0.04 1.68 1.69 2axyC1 LYS 38 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.92 2axyC1 LYS 38 HE3 0.00 0.04 0.04 -0.04 2.99 3.03 2axyC1 ARG 40 HA 0.01 -0.08 0.39 -0.75 4.34 3.91 2axyC1 ARG 40 HB2 0.01 0.11 0.19 -0.04 1.90 2.16 2axyC1 ARG 40 HB3 0.01 -0.10 0.05 -0.04 1.80 1.71 2axyC1 ARG 40 HG2 0.01 -0.08 0.16 -0.04 1.67 1.71 2axyC1 ARG 40 HG3 0.01 0.15 0.13 -0.04 1.67 1.91 2axyC1 ARG 40 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 2axyC1 ARG 40 HD3 0.00 -0.07 0.06 -0.04 3.22 3.18 2axyC1 GLU 41 H 0.01 0.65 -0.86 -0.55 8.60 7.85 2axyC1 GLU 41 HA 0.01 0.00 0.35 -0.75 4.29 3.89 2axyC1 GLU 41 HB2 0.01 0.10 0.07 -0.04 2.09 2.22 2axyC1 GLU 41 HB3 0.01 -0.11 0.06 -0.04 1.99 1.90 2axyC1 GLU 41 HG2 0.00 -0.09 -0.02 -0.04 2.34 2.20 2axyC1 GLU 41 HG3 0.00 0.24 0.03 -0.04 2.34 2.57 2axyC1 GLU 42 H 0.01 0.42 0.26 -0.55 8.60 8.75 2axyC1 GLU 42 HA 0.01 0.14 0.96 -0.75 4.29 4.65 2axyC1 GLU 42 HB2 0.01 0.10 0.07 -0.04 2.09 2.23 2axyC1 GLU 42 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 2axyC1 GLU 42 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.23 2axyC1 GLU 42 HG3 0.01 0.12 -0.01 -0.04 2.34 2.42 2axyC1 SER 43 H 0.02 0.17 -0.05 -0.55 8.46 8.05 2axyC1 SER 43 HA 0.03 0.14 0.40 -0.75 4.49 4.30 2axyC1 SER 43 HB2 0.04 -0.01 0.03 -0.04 3.95 3.97 2axyC1 SER 43 HB3 0.03 0.09 -0.11 -0.04 3.93 3.90 2axyC1 GLY 44 H 0.01 0.32 -0.11 -0.55 8.43 8.11 2axyC1 GLY 44 HA2 0.01 0.06 0.29 -0.51 4.01 3.85 2axyC1 GLY 44 HA3 0.01 0.02 0.47 -0.51 4.01 4.00 2axyC1 ALA 45 H 0.01 0.03 -0.30 -0.55 8.40 7.60 2axyC1 ALA 45 HA 0.00 0.16 0.76 -0.75 4.34 4.51 2axyC1 ALA 45 HB3 0.01 -0.00 -0.16 -0.04 1.41 1.23 2axyC1 ARG 46 H -0.00 0.57 0.34 -0.55 8.46 8.82 2axyC1 ARG 46 HA 0.00 0.11 0.76 -0.75 4.34 4.46 2axyC1 ARG 46 HB2 -0.00 0.01 0.13 -0.04 1.90 2.00 2axyC1 ARG 46 HB3 -0.00 -0.08 0.17 -0.04 1.80 1.85 2axyC1 ARG 46 HG2 0.00 0.03 -0.19 -0.04 1.67 1.46 2axyC1 ARG 46 HG3 -0.00 0.03 0.03 -0.04 1.67 1.69 2axyC1 ARG 46 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 2axyC1 ARG 46 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2axyC1 ILE 47 H 0.00 0.24 0.16 -0.55 8.25 8.10 2axyC1 ILE 47 HA 0.01 0.39 1.11 -0.75 4.18 4.93 2axyC1 ILE 47 HB 0.01 0.01 0.13 -0.04 1.89 2.00 2axyC1 ILE 47 HG12 0.02 -0.03 -0.17 -0.04 1.49 1.27 2axyC1 ILE 47 HG13 0.01 0.05 -0.37 -0.04 1.21 0.86 2axyC1 ILE 47 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 2axyC1 ILE 47 HD13 0.01 0.03 0.00 -0.04 0.88 0.88 2axyC1 ASN 48 H 0.01 0.55 0.31 -0.55 8.53 8.85 2axyC1 ASN 48 HA 0.00 0.18 0.92 -0.75 4.76 5.11 2axyC1 ASN 48 HB2 0.00 0.01 -0.04 -0.04 2.88 2.81 2axyC1 ASN 48 HB3 0.00 -0.06 0.07 -0.04 2.79 2.76 2axyC1 ASN 48 HD21 0.00 -0.03 -0.35 -0.04 7.03 6.61 2axyC1 ASN 48 HD22 0.00 -0.05 -0.35 -0.04 7.74 7.30 2axyC1 ILE 49 H 0.00 0.25 0.14 -0.55 8.25 8.09 2axyC1 ILE 49 HA 0.00 0.21 1.00 -0.75 4.18 4.63 2axyC1 ILE 49 HB 0.00 -0.03 0.08 -0.04 1.89 1.91 2axyC1 ILE 49 HG12 0.01 0.03 -0.11 -0.04 1.49 1.37 2axyC1 ILE 49 HG13 0.01 -0.08 -0.41 -0.04 1.21 0.68 2axyC1 ILE 49 HG23 0.00 0.05 -0.10 -0.04 0.93 0.83 2axyC1 ILE 49 HD13 0.00 0.01 -0.09 -0.04 0.88 0.76 2axyC1 SER 50 H 0.00 0.49 0.26 -0.55 8.46 8.67 2axyC1 SER 50 HA 0.00 -0.02 0.38 -0.75 4.49 4.10 2axyC1 SER 50 HB2 -0.00 0.02 0.13 -0.04 3.95 4.06 2axyC1 SER 50 HB3 -0.00 0.04 0.21 -0.04 3.93 4.14 2axyC1 GLU 51 H 0.00 0.03 0.20 -0.55 8.60 8.28 2axyC1 GLU 51 HA 0.00 0.07 0.39 -0.75 4.29 4.00 2axyC1 GLU 51 HB2 0.00 -0.03 0.14 -0.04 2.09 2.16 2axyC1 GLU 51 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 2axyC1 GLU 51 HG2 0.00 -0.02 0.11 -0.04 2.34 2.39 2axyC1 GLU 51 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 2axyC1 GLY 52 H 0.00 0.07 0.11 -0.55 8.43 8.07 2axyC1 GLY 52 HA2 0.00 -0.06 0.35 -0.51 4.01 3.80 2axyC1 GLY 52 HA3 0.00 0.15 0.49 -0.51 4.01 4.14 2axyC1 ASN 53 H 0.00 0.11 0.06 -0.55 8.53 8.16 2axyC1 ASN 53 HA 0.01 0.15 0.57 -0.75 4.76 4.73 2axyC1 ASN 53 HB2 0.01 -0.02 0.11 -0.04 2.88 2.93 2axyC1 ASN 53 HB3 0.01 -0.02 0.21 -0.04 2.79 2.94 2axyC1 ASN 53 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.97 2axyC1 ASN 53 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 2axyC1 CYS 54 H 0.01 0.46 0.04 -0.55 8.50 8.46 2axyC1 CYS 54 HA 0.01 0.15 0.75 -0.75 4.58 4.74 2axyC1 CYS 54 HB2 0.01 0.18 -0.03 -0.04 2.97 3.09 2axyC1 CYS 54 HB3 0.01 -0.06 0.10 -0.04 2.97 2.98 2axyC1 PRO 55 HA 0.04 -0.00 0.48 -0.51 4.44 4.44 2axyC1 PRO 55 HB2 0.04 0.04 0.04 -0.04 2.28 2.35 2axyC1 PRO 55 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 2axyC1 PRO 55 HG2 0.02 0.05 0.10 -0.04 2.03 2.15 2axyC1 PRO 55 HG3 0.02 0.05 0.10 -0.04 2.03 2.15 2axyC1 PRO 55 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 2axyC1 PRO 55 HD3 0.01 0.17 0.23 -0.04 3.65 4.02 2axyC1 GLU 56 H 0.02 0.20 -0.14 -0.55 8.60 8.14 2axyC1 GLU 56 HA 0.00 0.16 0.84 -0.75 4.29 4.53 2axyC1 GLU 56 HB2 0.00 -0.03 0.02 -0.04 2.09 2.03 2axyC1 GLU 56 HB3 -0.03 0.05 -0.01 -0.04 1.99 1.96 2axyC1 GLU 56 HG2 0.04 -0.10 -0.27 -0.04 2.34 1.96 2axyC1 GLU 56 HG3 0.00 0.00 -0.05 -0.04 2.34 2.25 2axyC1 ARG 57 H -0.03 0.29 0.17 -0.55 8.46 8.34 2axyC1 ARG 57 HA -0.00 0.18 0.84 -0.75 4.34 4.60 2axyC1 ARG 57 HB2 -0.00 0.01 -0.13 -0.04 1.90 1.74 2axyC1 ARG 57 HB3 0.00 0.02 -0.01 -0.04 1.80 1.77 2axyC1 ARG 57 HG2 0.01 -0.11 -0.53 -0.04 1.67 0.99 2axyC1 ARG 57 HG3 0.01 -0.01 -0.14 -0.04 1.67 1.49 2axyC1 ARG 57 HD2 0.00 0.03 -0.10 -0.04 3.22 3.11 2axyC1 ARG 57 HD3 0.01 -0.18 0.04 -0.04 3.22 3.04 2axyC1 ILE 58 H -0.00 0.14 0.20 -0.55 8.25 8.04 2axyC1 ILE 58 HA -0.01 0.42 1.14 -0.75 4.18 4.98 2axyC1 ILE 58 HB -0.00 -0.07 0.09 -0.04 1.89 1.86 2axyC1 ILE 58 HG12 -0.01 0.05 -0.13 -0.04 1.49 1.37 2axyC1 ILE 58 HG13 -0.01 -0.09 -0.37 -0.04 1.21 0.70 2axyC1 ILE 58 HG23 -0.00 0.01 -0.23 -0.04 0.93 0.66 2axyC1 ILE 58 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 2axyC1 ILE 59 H 0.00 0.65 0.35 -0.55 8.25 8.71 2axyC1 ILE 59 HA 0.01 0.29 1.08 -0.75 4.18 4.80 2axyC1 ILE 59 HB 0.02 -0.05 0.13 -0.04 1.89 1.95 2axyC1 ILE 59 HG12 0.01 0.00 -0.06 -0.04 1.49 1.40 2axyC1 ILE 59 HG13 0.00 -0.06 -0.20 -0.04 1.21 0.91 2axyC1 ILE 59 HG23 0.02 0.02 -0.18 -0.04 0.93 0.74 2axyC1 ILE 59 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 2axyC1 THR 60 H 0.01 0.71 0.37 -0.55 8.28 8.82 2axyC1 THR 60 HA 0.01 0.26 1.07 -0.75 4.39 4.98 2axyC1 THR 60 HB 0.00 -0.07 0.12 -0.04 4.32 4.32 2axyC1 THR 60 HG23 -0.00 -0.00 -0.19 -0.04 1.22 0.99 2axyC1 LEU 61 H 0.01 0.75 0.40 -0.55 8.37 8.98 2axyC1 LEU 61 HA 0.01 0.30 0.93 -0.75 4.35 4.84 2axyC1 LEU 61 HB2 0.01 -0.11 0.13 -0.04 1.64 1.63 2axyC1 LEU 61 HB3 0.02 0.00 -0.01 -0.04 1.64 1.60 2axyC1 LEU 61 HG 0.05 -0.01 -0.20 -0.04 1.64 1.44 2axyC1 LEU 61 HD13 0.14 0.00 -0.10 -0.04 0.93 0.93 2axyC1 LEU 61 HD23 0.04 0.04 -0.17 -0.04 0.89 0.76 2axyC1 ALA 62 H -0.00 0.54 0.30 -0.55 8.40 8.68 2axyC1 ALA 62 HA -0.03 0.35 1.16 -0.75 4.34 5.08 2axyC1 ALA 62 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 2axyC1 GLY 63 H -0.04 0.62 0.42 -0.55 8.43 8.88 2axyC1 GLY 63 HA2 -0.02 0.01 0.39 -0.51 4.01 3.88 2axyC1 GLY 63 HA3 -0.02 0.19 0.75 -0.51 4.01 4.42 2axyC1 PRO 64 HA -0.05 0.23 0.50 -0.51 4.44 4.60 2axyC1 PRO 64 HB2 -0.02 -0.07 0.05 -0.04 2.28 2.20 2axyC1 PRO 64 HB3 -0.02 0.12 0.05 -0.04 2.02 2.13 2axyC1 PRO 64 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 2axyC1 PRO 64 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 2axyC1 PRO 64 HD2 -0.02 0.19 0.24 -0.04 3.68 4.05 2axyC1 PRO 64 HD3 -0.02 0.16 0.26 -0.04 3.65 4.01 2axyC1 THR 65 H -0.08 0.23 0.12 -0.55 8.28 8.00 2axyC1 THR 65 HA -0.36 0.08 0.26 -0.75 4.39 3.61 2axyC1 THR 65 HB -0.37 0.03 0.05 -0.04 4.32 3.99 2axyC1 THR 65 HG23 -0.13 0.04 0.08 -0.04 1.22 1.17 2axyC1 ASN 66 H 0.00 0.08 -0.19 -0.55 8.53 7.88 2axyC1 ASN 66 HA 0.18 0.06 0.32 -0.75 4.76 4.56 2axyC1 ASN 66 HB2 0.07 0.07 0.04 -0.04 2.88 3.01 2axyC1 ASN 66 HB3 0.06 -0.02 0.08 -0.04 2.79 2.87 2axyC1 ASN 66 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 2axyC1 ASN 66 HD22 0.03 0.07 -0.12 -0.04 7.74 7.68 2axyC1 ALA 67 H -0.01 0.13 -0.30 -0.55 8.40 7.68 2axyC1 ALA 67 HA 0.03 0.31 0.40 -0.75 4.34 4.33 2axyC1 ALA 67 HB3 -0.00 -0.02 -0.15 -0.04 1.41 1.20 2axyC1 ILE 68 H -0.09 0.45 -0.22 -0.55 8.25 7.84 2axyC1 ILE 68 HA -0.01 0.02 0.24 -0.75 4.18 3.67 2axyC1 ILE 68 HB -0.36 0.04 0.02 -0.04 1.89 1.55 2axyC1 ILE 68 HG12 -0.12 0.20 -0.34 -0.04 1.49 1.18 2axyC1 ILE 68 HG13 -0.15 -0.05 -0.17 -0.04 1.21 0.79 2axyC1 ILE 68 HG23 -0.14 -0.01 -0.16 -0.04 0.93 0.57 2axyC1 ILE 68 HD13 -0.05 -0.01 -0.29 -0.04 0.88 0.48 2axyC1 PHE 69 H -0.08 0.72 -0.13 -0.55 8.34 8.29 2axyC1 PHE 69 HA 0.08 -0.02 0.32 -0.75 4.62 4.25 2axyC1 PHE 69 HB2 0.02 0.13 0.11 -0.04 3.15 3.38 2axyC1 PHE 69 HB3 0.04 -0.03 -0.05 -0.04 3.06 2.98 2axyC1 PHE 69 HD2 -0.00 -0.02 -0.09 -0.04 7.28 7.12 2axyC1 PHE 69 HE2 -0.05 -0.02 -0.04 -0.04 7.38 7.23 2axyC1 PHE 69 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.22 2axyC1 LYS 70 H 0.16 0.49 -0.17 -0.55 8.42 8.35 2axyC1 LYS 70 HA 0.11 -0.02 0.43 -0.75 4.32 4.08 2axyC1 LYS 70 HB2 0.08 -0.01 0.13 -0.04 1.87 2.03 2axyC1 LYS 70 HB3 0.07 0.13 0.20 -0.04 1.79 2.14 2axyC1 LYS 70 HG2 0.04 0.10 -0.09 -0.04 1.46 1.47 2axyC1 LYS 70 HG3 0.04 -0.01 -0.30 -0.04 1.46 1.16 2axyC1 LYS 70 HD2 0.05 -0.04 0.05 -0.04 1.69 1.70 2axyC1 LYS 70 HD3 0.05 -0.04 0.01 -0.04 1.68 1.65 2axyC1 LYS 70 HE2 0.02 0.06 -0.07 -0.04 2.99 2.97 2axyC1 LYS 70 HE3 0.02 0.00 -0.11 -0.04 2.99 2.86 2axyC1 ALA 71 H 0.09 0.57 -0.12 -0.55 8.40 8.39 2axyC1 ALA 71 HA 0.05 0.04 0.38 -0.75 4.34 4.05 2axyC1 ALA 71 HB3 0.06 -0.02 0.04 -0.04 1.41 1.44 2axyC1 PHE 72 H 0.25 0.59 -0.15 -0.55 8.34 8.48 2axyC1 PHE 72 HA 0.03 -0.02 0.30 -0.75 4.62 4.18 2axyC1 PHE 72 HB2 0.06 0.01 0.05 -0.04 3.15 3.23 2axyC1 PHE 72 HB3 0.13 0.05 0.08 -0.04 3.06 3.28 2axyC1 PHE 72 HD2 0.06 0.02 -0.12 -0.04 7.28 7.20 2axyC1 PHE 72 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.29 2axyC1 PHE 72 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.24 2axyC1 ALA 73 H 0.20 0.61 -0.21 -0.55 8.40 8.45 2axyC1 ALA 73 HA -0.01 -0.08 0.30 -0.75 4.34 3.79 2axyC1 ALA 73 HB3 0.06 0.03 0.13 -0.04 1.41 1.59 2axyC1 ILE 75 HA -0.07 -0.08 0.29 -0.75 4.18 3.57 2axyC1 ILE 75 HB -0.23 0.10 0.10 -0.04 1.89 1.83 2axyC1 ILE 75 HG12 -0.03 -0.07 -0.00 -0.04 1.49 1.34 2axyC1 ILE 75 HG13 -0.02 0.19 0.07 -0.04 1.21 1.40 2axyC1 ILE 75 HG23 -0.12 -0.04 -0.19 -0.04 0.93 0.55 2axyC1 ILE 75 HD13 0.03 -0.04 -0.14 -0.04 0.88 0.70 2axyC1 ILE 76 H -0.35 0.76 -0.40 -0.55 8.25 7.71 2axyC1 ILE 76 HA -0.19 -0.03 0.47 -0.75 4.18 3.68 2axyC1 ILE 76 HB -0.19 0.12 0.12 -0.04 1.89 1.90 2axyC1 ILE 76 HG12 -1.02 0.35 0.01 -0.04 1.49 0.79 2axyC1 ILE 76 HG13 -0.36 -0.09 -0.04 -0.04 1.21 0.68 2axyC1 ILE 76 HG23 -0.07 -0.03 -0.14 -0.04 0.93 0.64 2axyC1 ILE 76 HD13 -0.35 -0.03 -0.04 -0.04 0.88 0.41 2axyC1 ASP 77 H -0.09 0.79 0.28 -0.55 8.40 8.84 2axyC1 ASP 77 HA -0.04 -0.02 0.43 -0.75 4.63 4.24 2axyC1 ASP 77 HB2 -0.03 0.09 0.01 -0.04 2.71 2.74 2axyC1 ASP 77 HB3 -0.02 -0.07 -0.01 -0.04 2.70 2.56 2axyC1 LYS 78 H -0.05 0.24 -0.33 -0.55 8.42 7.72 2axyC1 LYS 78 HA -0.02 0.01 0.42 -0.75 4.32 3.97 2axyC1 LYS 78 HB2 -0.03 -0.00 0.03 -0.04 1.87 1.83 2axyC1 LYS 78 HB3 -0.04 0.17 0.06 -0.04 1.79 1.94 2axyC1 LYS 78 HG2 -0.02 0.05 -0.22 -0.04 1.46 1.23 2axyC1 LYS 78 HG3 -0.02 -0.05 -0.32 -0.04 1.46 1.03 2axyC1 LYS 78 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2axyC1 LYS 78 HD3 -0.01 -0.04 0.07 -0.04 1.68 1.66 2axyC1 LYS 78 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2axyC1 LYS 78 HE3 -0.01 0.08 -0.02 -0.04 2.99 3.00 2axyC1 LEU 79 H -0.05 0.49 -0.16 -0.55 8.37 8.09 2axyC1 LEU 79 HA -0.02 0.02 0.37 -0.75 4.35 3.97 2axyC1 LEU 79 HB2 -0.05 0.10 0.14 -0.04 1.64 1.78 2axyC1 LEU 79 HB3 -0.02 -0.10 0.06 -0.04 1.64 1.53 2axyC1 LEU 79 HG -0.06 0.30 0.03 -0.04 1.64 1.87 2axyC1 LEU 79 HD13 -0.05 -0.04 -0.08 -0.04 0.93 0.72 2axyC1 LEU 79 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 2axyC1 GLU 80 H -0.03 0.39 -0.31 -0.55 8.60 8.10 2axyC1 GLU 80 HA -0.01 -0.00 0.51 -0.75 4.29 4.03 2axyC1 GLU 80 HB2 -0.02 0.18 0.11 -0.04 2.09 2.32 2axyC1 GLU 80 HB3 -0.01 -0.11 -0.01 -0.04 1.99 1.82 2axyC1 GLU 80 HG2 -0.02 -0.07 -0.01 -0.04 2.34 2.19 2axyC1 GLU 80 HG3 -0.04 0.33 -0.07 -0.04 2.34 2.53 2axyC1 GLU 81 H -0.02 0.38 -0.34 -0.55 8.60 8.07 2axyC1 GLU 81 HA -0.01 0.00 0.27 -0.75 4.29 3.80 2axyC1 GLU 81 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 2axyC1 GLU 81 HB3 -0.01 0.26 0.16 -0.04 1.99 2.36 2axyC1 GLU 81 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.30 2axyC1 GLU 81 HG3 -0.01 -0.07 0.03 -0.04 2.34 2.25