============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 12 0.900 -3.778 32.621 107.091 -99.200 -91.000 TYR 18 0.840 6.016 44.311 101.531 -99.200 -91.000 TYR 23 0.840 8.543 57.660 99.168 -99.200 -91.000 TYR 24 0.840 14.146 60.617 101.359 -99.200 -91.000 PHE 37 1.000 18.416 35.685 99.831 -99.200 -91.000 PHE 44 1.000 30.491 31.229 112.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ar841 GLY 2 HA2 -0.01 -0.02 0.15 -0.51 4.01 3.61 1ar841 GLY 2 HA3 -0.01 -0.04 0.17 -0.51 4.01 3.61 1ar841 ALA 3 H -0.02 0.14 0.10 -0.55 8.40 8.07 1ar841 ALA 3 HA -0.04 0.12 0.57 -0.75 4.34 4.23 1ar841 ALA 3 HB3 -0.02 -0.03 0.03 -0.04 1.41 1.35 1ar841 GLN 4 H -0.07 0.66 0.41 -0.55 8.47 8.93 1ar841 GLN 4 HA -0.06 0.10 0.91 -0.75 4.36 4.56 1ar841 GLN 4 HB2 -0.05 0.06 -0.01 -0.04 2.15 2.11 1ar841 GLN 4 HB3 -0.07 0.09 0.21 -0.04 2.02 2.21 1ar841 GLN 4 HG2 -0.06 -0.04 -0.03 -0.04 2.40 2.23 1ar841 GLN 4 HG3 -0.13 -0.06 -0.17 -0.04 2.39 1.99 1ar841 GLN 4 HE21 -0.03 0.00 -0.04 -0.04 6.97 6.86 1ar841 GLN 4 HE22 -0.03 -0.04 -0.05 -0.04 7.69 7.53 1ar841 VAL 5 H -0.08 0.21 0.17 -0.55 8.24 7.98 1ar841 VAL 5 HA -0.19 0.32 1.17 -0.75 4.13 4.68 1ar841 VAL 5 HB -0.06 -0.02 0.11 -0.04 2.12 2.11 1ar841 VAL 5 HG13 -0.07 0.00 -0.18 -0.04 0.97 0.69 1ar841 VAL 5 HG23 -0.05 -0.01 -0.19 -0.04 0.95 0.66 1ar841 SER 6 H -0.45 0.58 0.38 -0.55 8.46 8.42 1ar841 SER 6 HA -0.12 0.24 1.12 -0.75 4.49 4.99 1ar841 SER 6 HB2 -0.52 -0.00 -0.08 -0.04 3.95 3.30 1ar841 SER 6 HB3 -0.08 -0.01 0.10 -0.04 3.93 3.90 1ar841 SER 7 H 0.01 0.15 0.16 -0.55 8.46 8.23 1ar841 SER 7 HA 0.10 0.25 1.34 -0.75 4.49 5.42 1ar841 SER 7 HB2 0.05 0.12 0.05 -0.04 3.95 4.13 1ar841 SER 7 HB3 0.03 -0.05 -0.05 -0.04 3.93 3.82 1ar841 GLN 8 H 0.14 0.64 0.35 -0.55 8.47 9.05 1ar841 GLN 8 HA 0.07 0.10 0.67 -0.75 4.36 4.44 1ar841 GLN 8 HB2 0.02 -0.06 -0.06 -0.04 2.15 2.01 1ar841 GLN 8 HB3 -0.04 0.00 -0.03 -0.04 2.02 1.91 1ar841 GLN 8 HG2 0.13 -0.02 -0.14 -0.04 2.40 2.32 1ar841 GLN 8 HG3 0.13 0.16 -0.15 -0.04 2.39 2.49 1ar841 GLN 8 HE21 -0.04 -0.01 -0.07 -0.04 6.97 6.82 1ar841 GLN 8 HE22 -0.12 -0.01 -0.10 -0.04 7.69 7.40 1ar841 LYS 9 H 0.00 0.17 0.09 -0.55 8.42 8.13 1ar841 LYS 9 HA 0.02 0.10 0.72 -0.75 4.32 4.40 1ar841 LYS 9 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 1ar841 LYS 9 HB3 -0.01 -0.03 0.20 -0.04 1.79 1.90 1ar841 LYS 9 HG2 -0.01 -0.02 -0.10 -0.04 1.46 1.29 1ar841 LYS 9 HG3 0.01 0.05 -0.07 -0.04 1.46 1.41 1ar841 LYS 9 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 1ar841 LYS 9 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1ar841 LYS 9 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 1ar841 LYS 9 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1ar841 VAL 10 H 0.03 0.22 0.03 -0.55 8.24 7.98 1ar841 VAL 10 HA -0.05 -0.05 0.18 -0.75 4.13 3.46 1ar841 VAL 10 HB 0.12 0.01 0.09 -0.04 2.12 2.30 1ar841 VAL 10 HG13 -0.22 0.02 -0.38 -0.04 0.97 0.34 1ar841 VAL 10 HG23 0.04 0.04 0.02 -0.04 0.95 1.01 1ar841 GLY 11 H -0.11 0.05 0.08 -0.55 8.43 7.91 1ar841 GLY 11 HA2 -0.08 0.12 0.47 -0.51 4.01 4.01 1ar841 GLY 11 HA3 -0.09 -0.05 0.39 -0.51 4.01 3.74 1ar841 ALA 12 H -0.13 0.08 0.09 -0.55 8.40 7.90 1ar841 ALA 12 HA -0.16 0.13 0.69 -0.75 4.34 4.24 1ar841 ALA 12 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 1ar841 HIS 13 H -0.14 0.16 0.15 -0.55 8.41 8.04 1ar841 HIS 13 HA -0.00 0.02 0.37 -0.75 4.63 4.26 1ar841 HIS 13 HB2 0.00 0.02 0.06 -0.04 3.26 3.29 1ar841 HIS 13 HB3 0.00 0.00 0.01 -0.04 3.20 3.17 1ar841 HIS 13 HD2 0.00 -0.02 -0.13 -0.04 6.97 6.78 1ar841 HIS 13 HE1 -0.00 -0.02 0.08 -0.04 7.75 7.77 1ar841 GLU 14 H 0.06 0.07 0.08 -0.55 8.60 8.26 1ar841 GLU 14 HA 0.02 0.12 0.19 -0.75 4.29 3.86 1ar841 GLU 14 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 1ar841 GLU 14 HB3 0.03 0.01 0.12 -0.04 1.99 2.11 1ar841 GLU 14 HG2 0.02 0.00 0.05 -0.04 2.34 2.37 1ar841 GLU 14 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1ar841 SER 23 HA 0.01 -0.09 0.18 -0.75 4.49 3.84 1ar841 SER 23 HB2 0.01 -0.06 0.09 -0.04 3.95 3.95 1ar841 SER 23 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 1ar841 THR 24 H 0.02 0.03 0.08 -0.55 8.28 7.86 1ar841 THR 24 HA 0.04 0.06 0.57 -0.75 4.39 4.31 1ar841 THR 24 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 1ar841 THR 24 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.15 1ar841 ILE 25 H 0.05 0.15 0.23 -0.55 8.25 8.13 1ar841 ILE 25 HA 0.04 0.24 1.09 -0.75 4.18 4.79 1ar841 ILE 25 HB 0.04 -0.07 0.11 -0.04 1.89 1.94 1ar841 ILE 25 HG12 0.04 0.08 -0.07 -0.04 1.49 1.50 1ar841 ILE 25 HG13 0.05 0.02 0.01 -0.04 1.21 1.25 1ar841 ILE 25 HG23 0.04 0.03 0.01 -0.04 0.93 0.97 1ar841 ILE 25 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.85 1ar841 ASN 26 H 0.05 0.18 0.17 -0.55 8.53 8.38 1ar841 ASN 26 HA 0.10 0.21 1.32 -0.75 4.76 5.64 1ar841 ASN 26 HB2 0.01 -0.05 -0.00 -0.04 2.88 2.80 1ar841 ASN 26 HB3 -0.03 0.08 0.03 -0.04 2.79 2.84 1ar841 ASN 26 HD21 0.01 -0.00 -0.17 -0.04 7.03 6.82 1ar841 ASN 26 HD22 0.01 0.00 -0.08 -0.04 7.74 7.63 1ar841 TYR 27 H -0.01 0.67 0.40 -0.55 8.29 8.79 1ar841 TYR 27 HA 0.00 0.16 0.81 -0.75 4.56 4.78 1ar841 TYR 27 HB2 -0.00 -0.01 0.12 -0.04 3.06 3.13 1ar841 TYR 27 HB3 -0.00 0.01 -0.10 -0.04 2.98 2.85 1ar841 TYR 27 HD2 -0.00 0.01 -0.20 -0.04 7.15 6.91 1ar841 TYR 27 HE2 -0.01 0.05 -0.25 -0.04 6.85 6.60 1ar841 THR 28 H 0.11 0.19 0.18 -0.55 8.28 8.21 1ar841 THR 28 HA -0.14 0.35 1.24 -0.75 4.39 5.09 1ar841 THR 28 HB 0.02 -0.02 0.07 -0.04 4.32 4.34 1ar841 THR 28 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.97 1ar841 THR 29 H -0.10 0.67 0.38 -0.55 8.28 8.68 1ar841 THR 29 HA -0.01 0.20 1.07 -0.75 4.39 4.89 1ar841 THR 29 HB -0.07 0.00 0.10 -0.04 4.32 4.31 1ar841 THR 29 HG23 -0.05 -0.01 -0.13 -0.04 1.22 0.99 1ar841 ILE 30 H -0.15 0.26 0.14 -0.55 8.25 7.95 1ar841 ILE 30 HA -0.13 0.20 0.76 -0.75 4.18 4.26 1ar841 ILE 30 HB -0.08 -0.04 0.03 -0.04 1.89 1.75 1ar841 ILE 30 HG12 -0.03 0.08 -0.10 -0.04 1.49 1.40 1ar841 ILE 30 HG13 -0.04 -0.03 -0.51 -0.04 1.21 0.60 1ar841 ILE 30 HG23 -0.08 0.01 -0.27 -0.04 0.93 0.55 1ar841 ILE 30 HD13 0.05 -0.00 -0.10 -0.04 0.88 0.79 1ar841 ASN 31 H -0.16 0.25 0.07 -0.55 8.53 8.15 1ar841 ASN 31 HA -0.32 0.05 0.81 -0.75 4.76 4.54 1ar841 ASN 31 HB2 -0.07 0.06 0.14 -0.04 2.88 2.97 1ar841 ASN 31 HB3 -0.04 0.05 -0.00 -0.04 2.79 2.76 1ar841 ASN 31 HD21 -0.02 0.00 -0.03 -0.04 7.03 6.94 1ar841 ASN 31 HD22 -0.02 0.04 -0.00 -0.04 7.74 7.71 1ar841 TYR 32 H -0.25 0.12 0.17 -0.55 8.29 7.79 1ar841 TYR 32 HA -0.14 0.21 0.72 -0.75 4.56 4.60 1ar841 TYR 32 HB2 -0.62 -0.02 0.02 -0.04 3.06 2.41 1ar841 TYR 32 HB3 -0.42 -0.00 0.07 -0.04 2.98 2.58 1ar841 TYR 32 HD2 -0.05 0.01 -0.07 -0.04 7.15 6.99 1ar841 TYR 32 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 1ar841 TYR 33 H 0.12 0.04 -0.04 -0.55 8.29 7.87 1ar841 TYR 33 HA 0.06 0.22 0.97 -0.75 4.56 5.06 1ar841 TYR 33 HB2 0.04 0.03 0.01 -0.04 3.06 3.10 1ar841 TYR 33 HB3 0.04 -0.10 0.07 -0.04 2.98 2.95 1ar841 TYR 33 HD2 0.07 -0.02 -0.02 -0.04 7.15 7.14 1ar841 TYR 33 HE2 0.09 0.02 -0.02 -0.04 6.85 6.91 1ar841 ARG 34 H 0.15 0.14 0.13 -0.55 8.46 8.32 1ar841 ARG 34 HA 0.06 0.18 0.58 -0.75 4.34 4.40 1ar841 ARG 34 HB2 0.05 0.05 0.09 -0.04 1.90 2.05 1ar841 ARG 34 HB3 0.07 -0.05 0.11 -0.04 1.80 1.89 1ar841 ARG 34 HG2 0.04 -0.04 -0.21 -0.04 1.67 1.41 1ar841 ARG 34 HG3 0.03 0.03 0.05 -0.04 1.67 1.74 1ar841 ARG 34 HD2 0.03 0.03 0.01 -0.04 3.22 3.25 1ar841 ARG 34 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.20 1ar841 ASP 35 H 0.09 0.04 -0.07 -0.55 8.40 7.91 1ar841 ASP 35 HA 0.03 0.17 0.74 -0.75 4.63 4.82 1ar841 ASP 35 HB2 0.01 -0.03 0.11 -0.04 2.71 2.76 1ar841 ASP 35 HB3 0.01 -0.02 0.04 -0.04 2.70 2.68 1ar841 SER 36 H 0.02 0.21 0.18 -0.55 8.46 8.33 1ar841 SER 36 HA 0.03 0.10 0.28 -0.75 4.49 4.14 1ar841 SER 36 HB2 0.01 0.04 0.08 -0.04 3.95 4.05 1ar841 SER 36 HB3 0.02 0.06 0.13 -0.04 3.93 4.09 1ar841 ALA 37 H 0.01 0.00 -0.32 -0.55 8.40 7.54 1ar841 ALA 37 HA -0.00 0.13 0.46 -0.75 4.34 4.17 1ar841 ALA 37 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 1ar841 SER 38 H -0.01 0.40 -0.30 -0.55 8.46 8.01 1ar841 SER 38 HA -0.09 0.08 0.45 -0.75 4.49 4.18 1ar841 SER 38 HB2 0.04 0.13 0.04 -0.04 3.95 4.12 1ar841 SER 38 HB3 -0.19 -0.05 0.01 -0.04 3.93 3.66 1ar841 ASN 39 H 0.02 0.21 -0.33 -0.55 8.53 7.90 1ar841 ASN 39 HA 0.05 -0.11 0.40 -0.75 4.76 4.35 1ar841 ASN 39 HB2 0.02 0.14 0.07 -0.04 2.88 3.07 1ar841 ASN 39 HB3 0.01 0.00 0.02 -0.04 2.79 2.79 1ar841 ASN 39 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 1ar841 ASN 39 HD22 0.01 0.02 0.05 -0.04 7.74 7.78 1ar841 ALA 40 H 0.03 0.00 0.14 -0.55 8.40 8.02 1ar841 ALA 40 HA 0.02 0.13 0.48 -0.75 4.34 4.21 1ar841 ALA 40 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 1ar841 ALA 41 H 0.01 0.12 0.12 -0.55 8.40 8.10 1ar841 ALA 41 HA 0.02 0.17 0.87 -0.75 4.34 4.64 1ar841 ALA 41 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 1ar841 SER 42 H 0.02 0.20 0.09 -0.55 8.46 8.23 1ar841 SER 42 HA 0.05 0.17 0.56 -0.75 4.49 4.52 1ar841 SER 42 HB2 0.04 0.06 0.07 -0.04 3.95 4.08 1ar841 SER 42 HB3 0.03 0.05 0.12 -0.04 3.93 4.08 1ar841 LYS 43 H 0.01 0.06 -0.28 -0.55 8.42 7.65 1ar841 LYS 43 HA -0.02 -0.01 0.21 -0.75 4.32 3.75 1ar841 LYS 43 HB2 -0.01 0.19 0.05 -0.04 1.87 2.06 1ar841 LYS 43 HB3 -0.03 -0.03 0.15 -0.04 1.79 1.84 1ar841 LYS 43 HG2 -0.01 0.11 -0.45 -0.04 1.46 1.08 1ar841 LYS 43 HG3 -0.03 0.01 -0.09 -0.04 1.46 1.31 1ar841 LYS 43 HD2 -0.02 0.00 -0.00 -0.04 1.69 1.63 1ar841 LYS 43 HD3 -0.01 -0.07 -0.04 -0.04 1.68 1.52 1ar841 LYS 43 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1ar841 LYS 43 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1ar841 GLN 44 H -0.01 0.01 -0.87 -0.55 8.47 7.05 1ar841 GLN 44 HA -0.11 0.13 0.54 -0.75 4.36 4.17 1ar841 GLN 44 HB2 -0.01 -0.08 0.07 -0.04 2.15 2.08 1ar841 GLN 44 HB3 -0.08 0.01 0.10 -0.04 2.02 2.01 1ar841 GLN 44 HG2 -0.01 0.01 0.00 -0.04 2.40 2.36 1ar841 GLN 44 HG3 0.03 0.17 -0.08 -0.04 2.39 2.46 1ar841 GLN 44 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 1ar841 GLN 44 HE22 0.17 0.11 -0.01 -0.04 7.69 7.92 1ar841 ASP 45 H -0.15 0.45 -0.07 -0.55 8.40 8.09 1ar841 ASP 45 HA -0.15 0.18 0.88 -0.75 4.63 4.78 1ar841 ASP 45 HB2 -0.07 0.04 -0.03 -0.04 2.71 2.62 1ar841 ASP 45 HB3 -0.02 0.04 -0.00 -0.04 2.70 2.68 1ar841 PHE 46 H 0.14 0.10 0.13 -0.55 8.34 8.16 1ar841 PHE 46 HA 0.01 0.19 0.96 -0.75 4.62 5.03 1ar841 PHE 46 HB2 0.01 -0.04 0.10 -0.04 3.15 3.18 1ar841 PHE 46 HB3 0.01 0.10 0.07 -0.04 3.06 3.20 1ar841 PHE 46 HD2 0.01 -0.02 0.03 -0.04 7.28 7.26 1ar841 PHE 46 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 1ar841 PHE 46 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.23 1ar841 SER 47 H 0.15 0.14 0.18 -0.55 8.46 8.38 1ar841 SER 47 HA 0.07 0.19 0.98 -0.75 4.49 4.98 1ar841 SER 47 HB2 0.06 -0.03 0.10 -0.04 3.95 4.05 1ar841 SER 47 HB3 0.05 0.06 0.06 -0.04 3.93 4.07 1ar841 GLN 48 H 0.07 0.20 0.15 -0.55 8.47 8.34 1ar841 GLN 48 HA 0.05 0.20 0.82 -0.75 4.36 4.67 1ar841 GLN 48 HB2 0.02 -0.02 0.12 -0.04 2.15 2.23 1ar841 GLN 48 HB3 0.06 0.02 -0.11 -0.04 2.02 1.94 1ar841 GLN 48 HG2 0.08 -0.05 -0.12 -0.04 2.40 2.27 1ar841 GLN 48 HG3 0.04 0.13 -0.43 -0.04 2.39 2.10 1ar841 GLN 48 HE21 0.10 0.00 -0.05 -0.04 6.97 6.98 1ar841 GLN 48 HE22 0.20 -0.02 -0.11 -0.04 7.69 7.72 1ar841 ASP 49 H 0.02 0.14 0.15 -0.55 8.40 8.15 1ar841 ASP 49 HA 0.04 0.26 0.87 -0.75 4.63 5.05 1ar841 ASP 49 HB2 0.02 0.08 0.07 -0.04 2.71 2.83 1ar841 ASP 49 HB3 0.01 0.00 0.14 -0.04 2.70 2.82 1ar841 PRO 50 HA 0.14 0.13 0.17 -0.51 4.44 4.37 1ar841 PRO 50 HB2 0.10 -0.03 -0.00 -0.04 2.28 2.32 1ar841 PRO 50 HB3 0.15 0.08 0.10 -0.04 2.02 2.31 1ar841 PRO 50 HG2 0.05 0.05 0.07 -0.04 2.03 2.16 1ar841 PRO 50 HG3 0.06 0.10 0.10 -0.04 2.03 2.24 1ar841 PRO 50 HD2 0.03 0.09 0.20 -0.04 3.68 3.97 1ar841 PRO 50 HD3 0.05 0.26 0.32 -0.04 3.65 4.23 1ar841 SER 51 H -0.00 0.13 -0.39 -0.55 8.46 7.65 1ar841 SER 51 HA -0.00 0.00 0.32 -0.75 4.49 4.05 1ar841 SER 51 HB2 -0.05 0.01 0.03 -0.04 3.95 3.89 1ar841 SER 51 HB3 -0.04 0.11 -0.05 -0.04 3.93 3.92 1ar841 LYS 52 H -0.20 0.16 -0.25 -0.55 8.42 7.59 1ar841 LYS 52 HA -0.16 0.09 0.21 -0.75 4.32 3.70 1ar841 LYS 52 HB2 -0.32 0.03 0.06 -0.04 1.87 1.60 1ar841 LYS 52 HB3 -0.28 -0.03 0.06 -0.04 1.79 1.50 1ar841 LYS 52 HG2 -0.96 -0.03 -0.07 -0.04 1.46 0.36 1ar841 LYS 52 HG3 -1.80 0.06 -0.35 -0.04 1.46 -0.67 1ar841 LYS 52 HD2 -0.67 -0.00 -0.06 -0.04 1.69 0.91 1ar841 LYS 52 HD3 -0.36 0.01 -0.04 -0.04 1.68 1.25 1ar841 LYS 52 HE2 -0.20 -0.01 -0.01 -0.04 2.99 2.73 1ar841 LYS 52 HE3 -0.24 0.02 -0.03 -0.04 2.99 2.69 1ar841 PHE 53 H -0.16 0.54 -0.15 -0.55 8.34 8.02 1ar841 PHE 53 HA 0.00 0.19 0.98 -0.75 4.62 5.04 1ar841 PHE 53 HB2 0.00 0.01 0.10 -0.04 3.15 3.23 1ar841 PHE 53 HB3 0.00 -0.02 0.04 -0.04 3.06 3.04 1ar841 PHE 53 HD2 0.00 0.03 0.01 -0.04 7.28 7.28 1ar841 PHE 53 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.29 1ar841 PHE 53 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.23 1ar841 THR 54 H 0.11 0.34 -0.01 -0.55 8.28 8.18 1ar841 THR 54 HA 0.08 0.14 0.54 -0.75 4.39 4.39 1ar841 THR 54 HB 0.04 0.01 0.00 -0.04 4.32 4.33 1ar841 THR 54 HG23 0.08 0.00 -0.03 -0.04 1.22 1.24 1ar841 GLU 55 H 0.02 0.55 -0.05 -0.55 8.60 8.57 1ar841 GLU 55 HA 0.01 0.18 0.70 -0.75 4.29 4.43 1ar841 GLU 55 HB2 -0.00 -0.05 0.18 -0.04 2.09 2.18 1ar841 GLU 55 HB3 0.00 -0.05 0.18 -0.04 1.99 2.08 1ar841 GLU 55 HG2 0.01 0.12 -0.08 -0.04 2.34 2.36 1ar841 GLU 55 HG3 0.02 -0.16 -0.62 -0.04 2.34 1.54 1ar841 PRO 56 HA -0.03 0.07 0.16 -0.51 4.44 4.14 1ar841 PRO 56 HB2 0.01 -0.06 0.12 -0.04 2.28 2.30 1ar841 PRO 56 HB3 -0.01 0.13 0.11 -0.04 2.02 2.21 1ar841 PRO 56 HG2 0.03 -0.04 -0.04 -0.04 2.03 1.94 1ar841 PRO 56 HG3 0.05 0.15 -0.04 -0.04 2.03 2.14 1ar841 PRO 56 HD2 0.02 0.09 -0.19 -0.04 3.68 3.57 1ar841 PRO 56 HD3 0.03 0.08 -0.67 -0.04 3.65 3.06 1ar841 ILE 57 H -0.00 0.25 -0.81 -0.55 8.25 7.14 1ar841 ILE 57 HA -0.00 0.08 0.57 -0.75 4.18 4.07 1ar841 ILE 57 HB 0.00 -0.05 -0.10 -0.04 1.89 1.71 1ar841 ILE 57 HG12 0.00 -0.05 -0.14 -0.04 1.49 1.26 1ar841 ILE 57 HG13 -0.00 0.00 -0.20 -0.04 1.21 0.97 1ar841 ILE 57 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.77 1ar841 ILE 57 HD13 0.00 0.04 -0.06 -0.04 0.88 0.81 1ar841 LYS 58 H -0.00 0.10 0.13 -0.55 8.42 8.09 1ar841 LYS 58 HA -0.01 0.08 0.38 -0.75 4.32 4.02 1ar841 LYS 58 HB2 -0.00 0.02 0.15 -0.04 1.87 2.00 1ar841 LYS 58 HB3 -0.00 -0.05 0.12 -0.04 1.79 1.81 1ar841 LYS 58 HG2 -0.00 -0.01 -0.10 -0.04 1.46 1.31 1ar841 LYS 58 HG3 -0.01 0.01 0.06 -0.04 1.46 1.49 1ar841 LYS 58 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1ar841 LYS 58 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1ar841 LYS 58 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1ar841 LYS 58 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1ar841 ASP 59 H -0.00 0.05 -0.13 -0.55 8.40 7.77 1ar841 ASP 59 HA -0.00 0.18 0.97 -0.75 4.63 5.02 1ar841 ASP 59 HB2 -0.00 -0.03 0.13 -0.04 2.71 2.77 1ar841 ASP 59 HB3 -0.00 0.09 0.00 -0.04 2.70 2.75 1ar841 VAL 60 H -0.01 0.17 0.09 -0.55 8.24 7.95 1ar841 VAL 60 HA -0.00 0.03 0.41 -0.75 4.13 3.80 1ar841 VAL 60 HB -0.00 -0.03 0.11 -0.04 2.12 2.15 1ar841 VAL 60 HG13 -0.00 -0.01 -0.25 -0.04 0.97 0.67 1ar841 VAL 60 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 1ar841 LEU 61 H -0.00 0.10 0.16 -0.55 8.37 8.08 1ar841 LEU 61 HA 0.00 0.30 1.08 -0.75 4.35 4.98 1ar841 LEU 61 HB2 0.00 0.06 -0.01 -0.04 1.64 1.65 1ar841 LEU 61 HB3 0.00 0.04 0.05 -0.04 1.64 1.69 1ar841 LEU 61 HG 0.00 -0.07 0.08 -0.04 1.64 1.61 1ar841 LEU 61 HD13 0.00 -0.03 -0.37 -0.04 0.93 0.49 1ar841 LEU 61 HD23 0.01 0.01 0.00 -0.04 0.89 0.86 1ar841 ILE 62 H 0.00 0.25 0.08 -0.55 8.25 8.03 1ar841 ILE 62 HA 0.00 0.16 0.95 -0.75 4.18 4.54 1ar841 ILE 62 HB 0.00 0.03 0.14 -0.04 1.89 2.02 1ar841 ILE 62 HG12 0.00 -0.00 -0.03 -0.04 1.49 1.42 1ar841 ILE 62 HG13 0.00 0.04 -0.16 -0.04 1.21 1.05 1ar841 ILE 62 HG23 0.00 -0.07 -0.08 -0.04 0.93 0.74 1ar841 ILE 62 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.79 1ar841 LYS 63 H 0.00 0.18 0.09 -0.55 8.42 8.14 1ar841 LYS 63 HA 0.00 0.11 0.19 -0.75 4.32 3.87 1ar841 LYS 63 HB2 0.00 0.03 0.09 -0.04 1.87 1.96 1ar841 LYS 63 HB3 0.00 0.00 0.12 -0.04 1.79 1.88 1ar841 LYS 63 HG2 0.00 -0.08 -0.02 -0.04 1.46 1.33 1ar841 LYS 63 HG3 0.00 0.03 -0.23 -0.04 1.46 1.22 1ar841 LYS 63 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 1ar841 LYS 63 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 1ar841 LYS 63 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1ar841 LYS 63 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1ar841 THR 64 H 0.00 -0.01 -0.29 -0.55 8.28 7.44 1ar841 THR 64 HA 0.00 0.18 0.72 -0.75 4.39 4.55 1ar841 THR 64 HB 0.00 0.01 0.05 -0.04 4.32 4.34 1ar841 THR 64 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 1ar841 ALA 65 H 0.00 0.27 -0.21 -0.55 8.40 7.91 1ar841 ALA 65 HA 0.00 0.17 0.81 -0.75 4.34 4.56 1ar841 ALA 65 HB3 0.00 -0.01 0.02 -0.04 1.41 1.39 1ar841 PRO 66 HA 0.00 0.02 0.43 -0.51 4.44 4.38 1ar841 PRO 66 HB2 0.00 0.09 -0.17 -0.04 2.28 2.16 1ar841 PRO 66 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1ar841 PRO 66 HG2 0.00 -0.00 0.03 -0.04 2.03 2.02 1ar841 PRO 66 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1ar841 PRO 66 HD2 0.00 0.05 0.15 -0.04 3.68 3.84 1ar841 PRO 66 HD3 0.00 0.16 0.19 -0.04 3.65 3.95 1ar841 MET 67 H 0.00 0.14 0.17 -0.55 8.47 8.24 1ar841 MET 67 HA 0.00 0.06 0.39 -0.75 4.52 4.23 1ar841 MET 67 HB2 0.00 0.05 0.13 -0.04 2.15 2.29 1ar841 MET 67 HB3 0.00 -0.06 0.08 -0.04 2.03 2.01 1ar841 MET 67 HG2 0.00 -0.02 -0.03 -0.04 2.63 2.55 1ar841 MET 67 HG3 0.00 -0.01 -0.15 -0.04 2.56 2.37 1ar841 MET 67 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 1ar841 LEU 68 H 0.00 0.07 -0.31 -0.55 8.37 7.59 1ar841 LEU 68 HA 0.00 0.21 1.08 -0.75 4.35 4.89 1ar841 LEU 68 HB2 0.00 -0.04 0.09 -0.04 1.64 1.65 1ar841 LEU 68 HB3 0.00 0.03 -0.11 -0.04 1.64 1.52 1ar841 LEU 68 HG 0.00 -0.03 -0.15 -0.04 1.64 1.42 1ar841 LEU 68 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 1ar841 LEU 68 HD23 0.00 0.04 -0.01 -0.04 0.89 0.89 1ar841 ASN 69 H 0.00 0.13 -0.02 -0.55 8.53 8.10 1ar841 ASN 69 HA 0.00 0.22 0.64 -0.75 4.76 4.87 1ar841 ASN 69 HB2 0.00 0.10 -0.25 -0.04 2.88 2.69 1ar841 ASN 69 HB3 0.00 0.02 -0.02 -0.04 2.79 2.76 1ar841 ASN 69 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 1ar841 ASN 69 HD22 0.00 0.05 0.08 -0.04 7.74 7.83