============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 2 1.000 13.880 11.291 -6.755 -99.200 -91.000 TYR 6 0.840 6.512 -0.081 -1.956 -99.200 -91.000 TYR 8 0.840 16.139 -3.714 -5.639 -99.200 -91.000 PHE 18 1.000 15.622 0.871 -2.241 -99.200 -91.000 TRP 34 1.040 15.493 -2.139 -13.065 -99.200 -91.000 TRP6 34 1.020 15.131 -3.183 -11.021 -99.200 -91.000 TRP 35 1.040 15.039 5.433 -12.682 -99.200 -91.000 TRP6 35 1.020 13.531 6.639 -11.385 -99.200 -91.000 HIS 38 0.900 25.617 9.433 -2.648 -99.200 -91.000 TYR 47 0.840 23.085 -0.191 -10.687 -99.200 -91.000 TYR 52 0.840 10.079 -2.296 -4.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srmA6 THR 9 HA 0.20 -0.05 0.19 -0.75 4.39 3.97 1srmA6 THR 9 HB 0.06 0.10 0.01 -0.04 4.32 4.45 1srmA6 THR 9 HG23 0.11 -0.02 0.00 -0.04 1.22 1.27 1srmA6 PHE 10 H 0.28 0.07 0.11 -0.55 8.34 8.26 1srmA6 PHE 10 HA 0.01 0.16 0.94 -0.75 4.62 4.98 1srmA6 PHE 10 HB2 0.02 0.23 0.11 -0.04 3.15 3.46 1srmA6 PHE 10 HB3 0.00 -0.15 0.07 -0.04 3.06 2.95 1srmA6 PHE 10 HD2 0.08 -0.12 -0.27 -0.04 7.28 6.93 1srmA6 PHE 10 HE2 0.11 0.02 -0.05 -0.04 7.38 7.41 1srmA6 PHE 10 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1srmA6 VAL 11 H 0.15 0.24 0.25 -0.55 8.24 8.34 1srmA6 VAL 11 HA 0.01 0.06 0.67 -0.75 4.13 4.13 1srmA6 VAL 11 HB -0.02 0.06 -0.10 -0.04 2.12 2.02 1srmA6 VAL 11 HG13 -0.03 -0.00 -0.22 -0.04 0.97 0.68 1srmA6 VAL 11 HG23 -0.02 0.07 -0.29 -0.04 0.95 0.67 1srmA6 ALA 12 H -0.02 0.33 0.02 -0.55 8.40 8.18 1srmA6 ALA 12 HA -0.17 0.05 0.63 -0.75 4.34 4.10 1srmA6 ALA 12 HB3 0.12 0.05 0.13 -0.04 1.41 1.66 1srmA6 LEU 13 H 0.00 0.26 0.33 -0.55 8.37 8.41 1srmA6 LEU 13 HA -0.23 -0.03 0.21 -0.75 4.35 3.54 1srmA6 LEU 13 HB2 0.07 -0.05 -0.50 -0.04 1.64 1.12 1srmA6 LEU 13 HB3 -0.50 -0.02 -0.15 -0.04 1.64 0.93 1srmA6 LEU 13 HG -0.04 -0.02 -0.33 -0.04 1.64 1.22 1srmA6 LEU 13 HD13 0.09 0.09 -0.21 -0.04 0.93 0.86 1srmA6 LEU 13 HD23 -0.20 -0.01 -0.08 -0.04 0.89 0.56 1srmA6 TYR 14 H 0.16 0.26 -0.16 -0.55 8.29 8.00 1srmA6 TYR 14 HA -0.09 0.22 0.83 -0.75 4.56 4.77 1srmA6 TYR 14 HB2 -1.19 -0.06 -0.04 -0.04 3.06 1.72 1srmA6 TYR 14 HB3 -0.41 -0.09 0.08 -0.04 2.98 2.52 1srmA6 TYR 14 HD2 -0.32 -0.05 -0.01 -0.04 7.15 6.73 1srmA6 TYR 14 HE2 -0.09 0.04 -0.03 -0.04 6.85 6.73 1srmA6 ASP 15 H 0.08 0.16 0.01 -0.55 8.40 8.11 1srmA6 ASP 15 HA -0.00 0.21 0.59 -0.75 4.63 4.68 1srmA6 ASP 15 HB2 -0.03 0.14 0.18 -0.04 2.71 2.96 1srmA6 ASP 15 HB3 0.03 -0.16 0.13 -0.04 2.70 2.66 1srmA6 TYR 16 H -0.13 0.24 -0.42 -0.55 8.29 7.44 1srmA6 TYR 16 HA 0.25 -0.06 0.28 -0.75 4.56 4.27 1srmA6 TYR 16 HB2 0.17 -0.04 0.09 -0.04 3.06 3.24 1srmA6 TYR 16 HB3 -1.59 -0.07 0.14 -0.04 2.98 1.42 1srmA6 TYR 16 HD2 0.03 -0.02 -0.02 -0.04 7.15 7.10 1srmA6 TYR 16 HE2 0.18 0.07 -0.06 -0.04 6.85 7.00 1srmA6 GLU 17 H 0.08 0.05 0.13 -0.55 8.60 8.31 1srmA6 GLU 17 HA -0.35 0.16 0.98 -0.75 4.29 4.33 1srmA6 GLU 17 HB2 -0.08 0.12 0.09 -0.04 2.09 2.19 1srmA6 GLU 17 HB3 -0.03 -0.09 0.25 -0.04 1.99 2.07 1srmA6 GLU 17 HG2 -0.10 0.12 -0.09 -0.04 2.34 2.23 1srmA6 GLU 17 HG3 -0.11 0.00 0.06 -0.04 2.34 2.25 1srmA6 SER 18 H -0.76 0.20 -0.06 -0.55 8.46 7.29 1srmA6 SER 18 HA -0.06 0.08 0.49 -0.75 4.49 4.24 1srmA6 SER 18 HB2 -0.55 0.09 0.01 -0.04 3.95 3.47 1srmA6 SER 18 HB3 -0.16 0.06 0.04 -0.04 3.93 3.84 1srmA6 ARG 19 H -0.05 0.06 0.16 -0.55 8.46 8.08 1srmA6 ARG 19 HA -0.06 0.26 0.85 -0.75 4.34 4.64 1srmA6 ARG 19 HB2 -0.03 -0.05 0.07 -0.04 1.90 1.85 1srmA6 ARG 19 HB3 -0.04 -0.01 0.16 -0.04 1.80 1.86 1srmA6 ARG 19 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.59 1srmA6 ARG 19 HG3 -0.04 0.12 -0.02 -0.04 1.67 1.70 1srmA6 ARG 19 HD2 -0.02 -0.12 -0.14 -0.04 3.22 2.90 1srmA6 ARG 19 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.10 1srmA6 THR 20 H -0.08 0.05 0.05 -0.55 8.28 7.76 1srmA6 THR 20 HA -0.06 0.26 0.94 -0.75 4.39 4.78 1srmA6 THR 20 HB -0.08 -0.21 0.05 -0.04 4.32 4.04 1srmA6 THR 20 HG23 -0.06 0.05 -0.01 -0.04 1.22 1.15 1srmA6 GLU 21 H -0.06 0.18 0.15 -0.55 8.60 8.33 1srmA6 GLU 21 HA -0.06 0.25 0.63 -0.75 4.29 4.36 1srmA6 GLU 21 HB2 -0.04 0.01 0.09 -0.04 2.09 2.10 1srmA6 GLU 21 HB3 -0.05 0.01 0.01 -0.04 1.99 1.92 1srmA6 GLU 21 HG2 -0.04 0.00 0.13 -0.04 2.34 2.39 1srmA6 GLU 21 HG3 -0.04 0.03 0.03 -0.04 2.34 2.33 1srmA6 THR 22 H -0.09 0.00 -0.25 -0.55 8.28 7.40 1srmA6 THR 22 HA -0.14 0.15 0.50 -0.75 4.39 4.14 1srmA6 THR 22 HB -0.17 0.03 0.13 -0.04 4.32 4.27 1srmA6 THR 22 HG23 -0.08 -0.00 0.00 -0.04 1.22 1.10 1srmA6 ASP 23 H -0.08 0.19 -0.85 -0.55 8.40 7.11 1srmA6 ASP 23 HA -0.06 -0.04 0.66 -0.75 4.63 4.44 1srmA6 ASP 23 HB2 0.24 0.10 -0.06 -0.04 2.71 2.95 1srmA6 ASP 23 HB3 0.19 0.05 0.07 -0.04 2.70 2.96 1srmA6 LEU 24 H 0.12 -0.10 0.14 -0.55 8.37 7.99 1srmA6 LEU 24 HA -0.00 0.14 0.62 -0.75 4.35 4.35 1srmA6 LEU 24 HB2 0.15 -0.05 0.27 -0.04 1.64 1.97 1srmA6 LEU 24 HB3 0.08 0.02 0.08 -0.04 1.64 1.77 1srmA6 LEU 24 HG 0.01 0.01 -0.02 -0.04 1.64 1.60 1srmA6 LEU 24 HD13 0.05 -0.09 -0.08 -0.04 0.93 0.77 1srmA6 LEU 24 HD23 0.04 0.01 0.09 -0.04 0.89 0.99 1srmA6 SER 25 H -0.04 0.13 0.18 -0.55 8.46 8.19 1srmA6 SER 25 HA -0.28 0.16 0.94 -0.75 4.49 4.56 1srmA6 SER 25 HB2 -0.15 -0.12 0.21 -0.04 3.95 3.85 1srmA6 SER 25 HB3 -0.24 0.16 0.08 -0.04 3.93 3.89 1srmA6 PHE 26 H -0.69 0.12 0.08 -0.55 8.34 7.29 1srmA6 PHE 26 HA 0.06 0.12 0.67 -0.75 4.62 4.72 1srmA6 PHE 26 HB2 0.08 0.01 0.15 -0.04 3.15 3.34 1srmA6 PHE 26 HB3 0.10 -0.02 -0.03 -0.04 3.06 3.06 1srmA6 PHE 26 HD2 0.17 0.09 -0.16 -0.04 7.28 7.34 1srmA6 PHE 26 HE2 0.24 0.12 -0.02 -0.04 7.38 7.68 1srmA6 PHE 26 HZ 0.27 -0.10 -0.03 -0.04 7.32 7.42 1srmA6 LYS 27 H 0.28 0.13 0.18 -0.55 8.42 8.45 1srmA6 LYS 27 HA 0.07 0.18 0.91 -0.75 4.32 4.74 1srmA6 LYS 27 HB2 0.08 -0.06 0.01 -0.04 1.87 1.86 1srmA6 LYS 27 HB3 0.05 0.05 0.02 -0.04 1.79 1.87 1srmA6 LYS 27 HG2 0.02 0.19 -0.26 -0.04 1.46 1.37 1srmA6 LYS 27 HG3 0.05 -0.03 -0.17 -0.04 1.46 1.26 1srmA6 LYS 27 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.61 1srmA6 LYS 27 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1srmA6 LYS 27 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1srmA6 LYS 27 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1srmA6 LYS 28 H 0.07 0.09 0.03 -0.55 8.42 8.05 1srmA6 LYS 28 HA 0.08 0.38 0.42 -0.75 4.32 4.45 1srmA6 LYS 28 HB2 0.00 -0.08 -0.06 -0.04 1.87 1.69 1srmA6 LYS 28 HB3 0.01 -0.08 0.13 -0.04 1.79 1.81 1srmA6 LYS 28 HG2 -0.04 -0.00 -0.28 -0.04 1.46 1.10 1srmA6 LYS 28 HG3 -0.12 0.28 0.01 -0.04 1.46 1.59 1srmA6 LYS 28 HD2 -0.07 0.01 -0.02 -0.04 1.69 1.57 1srmA6 LYS 28 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.56 1srmA6 LYS 28 HE2 -0.01 -0.02 -0.14 -0.04 2.99 2.78 1srmA6 LYS 28 HE3 -0.03 0.00 -0.12 -0.04 2.99 2.80 1srmA6 GLY 29 H 0.03 0.27 0.16 -0.55 8.43 8.34 1srmA6 GLY 29 HA2 -0.00 -0.00 0.30 -0.51 4.01 3.80 1srmA6 GLY 29 HA3 0.01 0.19 0.83 -0.51 4.01 4.53 1srmA6 GLU 30 H 0.06 0.36 -0.18 -0.55 8.60 8.29 1srmA6 GLU 30 HA 0.03 0.06 0.71 -0.75 4.29 4.33 1srmA6 GLU 30 HB2 0.06 -0.02 0.05 -0.04 2.09 2.14 1srmA6 GLU 30 HB3 0.10 -0.01 0.20 -0.04 1.99 2.23 1srmA6 GLU 30 HG2 0.03 -0.04 0.11 -0.04 2.34 2.40 1srmA6 GLU 30 HG3 0.04 -0.05 0.05 -0.04 2.34 2.33 1srmA6 ARG 31 H 0.02 0.09 0.20 -0.55 8.46 8.22 1srmA6 ARG 31 HA 0.01 0.08 0.47 -0.75 4.34 4.16 1srmA6 ARG 31 HB2 0.03 -0.10 0.06 -0.04 1.90 1.84 1srmA6 ARG 31 HB3 0.04 0.08 0.16 -0.04 1.80 2.04 1srmA6 ARG 31 HG2 0.01 0.07 0.06 -0.04 1.67 1.77 1srmA6 ARG 31 HG3 0.01 -0.04 0.15 -0.04 1.67 1.75 1srmA6 ARG 31 HD2 0.03 -0.04 0.03 -0.04 3.22 3.20 1srmA6 ARG 31 HD3 0.01 0.06 0.01 -0.04 3.22 3.26 1srmA6 LEU 32 H 0.06 0.27 -0.05 -0.55 8.37 8.10 1srmA6 LEU 32 HA -0.00 0.04 0.50 -0.75 4.35 4.14 1srmA6 LEU 32 HB2 -0.11 -0.07 -0.24 -0.04 1.64 1.17 1srmA6 LEU 32 HB3 -0.07 0.03 -0.26 -0.04 1.64 1.30 1srmA6 LEU 32 HG -0.03 0.17 0.05 -0.04 1.64 1.79 1srmA6 LEU 32 HD13 -0.23 -0.05 -0.27 -0.04 0.93 0.34 1srmA6 LEU 32 HD23 -0.07 -0.02 -0.20 -0.04 0.89 0.56 1srmA6 GLN 33 H 0.07 0.50 0.12 -0.55 8.47 8.61 1srmA6 GLN 33 HA 0.10 0.01 0.51 -0.75 4.36 4.23 1srmA6 GLN 33 HB2 0.21 0.01 0.08 -0.04 2.15 2.40 1srmA6 GLN 33 HB3 0.28 -0.03 0.20 -0.04 2.02 2.43 1srmA6 GLN 33 HG2 0.04 0.01 -0.37 -0.04 2.40 2.03 1srmA6 GLN 33 HG3 0.07 0.01 -0.00 -0.04 2.39 2.43 1srmA6 GLN 33 HE21 -0.23 0.02 -0.05 -0.04 6.97 6.67 1srmA6 GLN 33 HE22 0.39 0.03 -0.05 -0.04 7.69 8.02 1srmA6 ILE 34 H -0.04 0.14 0.19 -0.55 8.25 7.98 1srmA6 ILE 34 HA -0.13 0.04 0.59 -0.75 4.18 3.93 1srmA6 ILE 34 HB -0.77 -0.01 0.15 -0.04 1.89 1.22 1srmA6 ILE 34 HG12 -0.76 0.05 -0.05 -0.04 1.49 0.69 1srmA6 ILE 34 HG13 -2.46 -0.03 -0.07 -0.04 1.21 -1.39 1srmA6 ILE 34 HG23 -0.36 0.01 -0.20 -0.04 0.93 0.35 1srmA6 ILE 34 HD13 -0.08 -0.00 -0.19 -0.04 0.88 0.57 1srmA6 VAL 35 H -0.03 0.45 0.30 -0.55 8.24 8.42 1srmA6 VAL 35 HA -0.04 0.07 0.55 -0.75 4.13 3.95 1srmA6 VAL 35 HB -0.01 0.10 0.37 -0.04 2.12 2.54 1srmA6 VAL 35 HG13 -0.02 -0.03 -0.01 -0.04 0.97 0.86 1srmA6 VAL 35 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 1srmA6 ASN 36 H -0.04 0.04 0.20 -0.55 8.53 8.19 1srmA6 ASN 36 HA -0.12 0.20 0.58 -0.75 4.76 4.66 1srmA6 ASN 36 HB2 -0.04 -0.08 0.18 -0.04 2.88 2.90 1srmA6 ASN 36 HB3 -0.08 -0.09 0.11 -0.04 2.79 2.69 1srmA6 ASN 36 HD21 -0.03 0.04 0.01 -0.04 7.03 7.01 1srmA6 ASN 36 HD22 -0.04 -0.03 0.03 -0.04 7.74 7.66 1srmA6 ASN 37 H -0.28 0.15 -0.03 -0.55 8.53 7.83 1srmA6 ASN 37 HA -1.76 0.02 0.39 -0.75 4.76 2.65 1srmA6 ASN 37 HB2 -0.94 -0.06 0.16 -0.04 2.88 1.99 1srmA6 ASN 37 HB3 -1.43 0.07 0.04 -0.04 2.79 1.44 1srmA6 ASN 37 HD21 -0.39 -0.03 -0.17 -0.04 7.03 6.40 1srmA6 ASN 37 HD22 -0.21 0.09 -0.14 -0.04 7.74 7.45 1srmA6 THR 38 H -0.27 0.12 -0.12 -0.55 8.28 7.46 1srmA6 THR 38 HA -0.12 0.21 0.66 -0.75 4.39 4.39 1srmA6 THR 38 HB 0.01 0.02 0.04 -0.04 4.32 4.35 1srmA6 THR 38 HG23 0.29 -0.02 -0.06 -0.04 1.22 1.39 1srmA6 GLU 39 H -0.28 0.48 -0.37 -0.55 8.60 7.89 1srmA6 GLU 39 HA 0.62 -0.08 0.28 -0.75 4.29 4.36 1srmA6 GLU 39 HB2 0.05 0.02 0.05 -0.04 2.09 2.18 1srmA6 GLU 39 HB3 0.14 0.03 0.04 -0.04 1.99 2.16 1srmA6 GLU 39 HG2 -0.22 -0.01 0.05 -0.04 2.34 2.12 1srmA6 GLU 39 HG3 -0.14 0.05 0.12 -0.04 2.34 2.33 1srmA6 GLY 40 H 0.30 0.03 0.17 -0.55 8.43 8.38 1srmA6 GLY 40 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1srmA6 GLY 40 HA3 0.07 0.19 0.80 -0.51 4.01 4.56 1srmA6 ASP 41 H 0.11 -0.09 -0.10 -0.55 8.40 7.77 1srmA6 ASP 41 HA 0.06 0.20 0.72 -0.75 4.63 4.86 1srmA6 ASP 41 HB2 0.29 -0.09 0.02 -0.04 2.71 2.89 1srmA6 ASP 41 HB3 0.31 -0.01 0.11 -0.04 2.70 3.08 1srmA6 TRP 42 H 0.31 0.20 -0.05 -0.55 7.97 7.88 1srmA6 TRP 42 HA -0.34 0.15 0.71 -0.75 4.62 4.38 1srmA6 TRP 42 HB2 -0.02 -0.03 0.05 -0.04 3.23 3.19 1srmA6 TRP 42 HB3 -0.08 0.07 -0.19 -0.04 3.23 2.99 1srmA6 TRP 42 HD1 -0.02 -0.07 -0.31 -0.04 7.22 6.78 1srmA6 TRP 42 HE1 -0.06 0.03 -0.09 -0.04 10.20 10.04 1srmA6 TRP 42 HE3 -0.19 0.08 -0.43 -0.04 7.59 7.00 1srmA6 TRP 42 HZ2 -0.12 0.02 -0.03 -0.04 7.44 7.26 1srmA6 TRP 42 HZ3 -0.94 0.07 -0.05 -0.04 7.13 6.17 1srmA6 TRP 42 HH2 -0.23 -0.00 -0.03 -0.04 7.19 6.88 1srmA6 TRP 43 H -0.69 0.21 -0.04 -0.55 7.97 6.90 1srmA6 TRP 43 HA -0.10 -0.01 0.47 -0.75 4.62 4.22 1srmA6 TRP 43 HB2 -0.16 0.06 -0.11 -0.04 3.23 2.98 1srmA6 TRP 43 HB3 -0.13 0.30 -0.25 -0.04 3.23 3.11 1srmA6 TRP 43 HD1 -0.06 -0.04 -0.43 -0.04 7.22 6.66 1srmA6 TRP 43 HE1 -0.08 0.03 -0.77 -0.04 10.20 9.34 1srmA6 TRP 43 HE3 -0.26 0.07 -0.09 -0.04 7.59 7.27 1srmA6 TRP 43 HZ2 -0.05 -0.08 0.01 -0.04 7.44 7.28 1srmA6 TRP 43 HZ3 -0.09 0.02 -0.10 -0.04 7.13 6.92 1srmA6 TRP 43 HH2 0.04 0.08 -0.04 -0.04 7.19 7.23 1srmA6 LEU 44 H 0.01 0.02 0.16 -0.55 8.37 8.02 1srmA6 LEU 44 HA -0.14 0.13 0.76 -0.75 4.35 4.34 1srmA6 LEU 44 HB2 -0.40 0.04 0.07 -0.04 1.64 1.32 1srmA6 LEU 44 HB3 -0.06 -0.09 0.17 -0.04 1.64 1.63 1srmA6 LEU 44 HG 0.12 -0.03 -0.05 -0.04 1.64 1.64 1srmA6 LEU 44 HD13 0.19 0.01 -0.03 -0.04 0.93 1.06 1srmA6 LEU 44 HD23 0.10 0.02 -0.39 -0.04 0.89 0.58 1srmA6 ALA 45 H 0.09 0.42 0.27 -0.55 8.40 8.64 1srmA6 ALA 45 HA 0.04 0.23 1.13 -0.75 4.34 4.99 1srmA6 ALA 45 HB3 -0.01 0.01 -0.19 -0.04 1.41 1.18 1srmA6 HIS 46 H 0.15 0.43 0.23 -0.55 8.41 8.69 1srmA6 HIS 46 HA 0.07 0.28 1.04 -0.75 4.63 5.26 1srmA6 HIS 46 HB2 0.05 0.03 -0.04 -0.04 3.26 3.25 1srmA6 HIS 46 HB3 0.03 -0.05 0.03 -0.04 3.20 3.16 1srmA6 HIS 46 HD2 0.04 0.01 -0.11 -0.04 6.97 6.86 1srmA6 HIS 46 HE1 0.02 -0.10 -0.08 -0.04 7.75 7.55 1srmA6 SER 47 H -0.20 0.50 0.16 -0.55 8.46 8.37 1srmA6 SER 47 HA -0.13 0.08 0.45 -0.75 4.49 4.13 1srmA6 SER 47 HB2 -0.14 -0.24 0.17 -0.04 3.95 3.69 1srmA6 SER 47 HB3 -0.10 -0.13 0.03 -0.04 3.93 3.70 1srmA6 LEU 48 H -0.08 0.11 0.12 -0.55 8.37 7.97 1srmA6 LEU 48 HA 0.07 0.23 0.55 -0.75 4.35 4.44 1srmA6 LEU 48 HB2 0.02 -0.03 0.01 -0.04 1.64 1.60 1srmA6 LEU 48 HB3 0.06 0.07 0.04 -0.04 1.64 1.77 1srmA6 LEU 48 HG 0.01 -0.10 -0.01 -0.04 1.64 1.50 1srmA6 LEU 48 HD13 0.05 0.00 -0.06 -0.04 0.93 0.88 1srmA6 LEU 48 HD23 0.16 0.05 -0.10 -0.04 0.89 0.96 1srmA6 THR 49 H -0.04 -0.08 -0.05 -0.55 8.28 7.57 1srmA6 THR 49 HA 0.01 0.11 0.37 -0.75 4.39 4.12 1srmA6 THR 49 HB -0.01 -0.20 0.17 -0.04 4.32 4.23 1srmA6 THR 49 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 1srmA6 THR 50 H -0.02 -0.05 -0.04 -0.55 8.28 7.62 1srmA6 THR 50 HA 0.02 0.19 0.58 -0.75 4.39 4.43 1srmA6 THR 50 HB 0.00 -0.25 0.16 -0.04 4.32 4.19 1srmA6 THR 50 HG23 0.02 0.03 -0.09 -0.04 1.22 1.13 1srmA6 GLY 51 H -0.03 -0.19 0.05 -0.55 8.43 7.72 1srmA6 GLY 51 HA2 -0.09 0.26 0.20 -0.51 4.01 3.88 1srmA6 GLY 51 HA3 0.14 0.18 0.66 -0.51 4.01 4.48 1srmA6 GLN 52 H -0.04 -0.14 0.19 -0.55 8.47 7.93 1srmA6 GLN 52 HA 0.05 0.19 0.68 -0.75 4.36 4.54 1srmA6 GLN 52 HB2 0.01 -0.13 0.15 -0.04 2.15 2.15 1srmA6 GLN 52 HB3 0.04 0.15 0.03 -0.04 2.02 2.20 1srmA6 GLN 52 HG2 0.03 0.03 0.06 -0.04 2.40 2.48 1srmA6 GLN 52 HG3 0.04 -0.00 0.14 -0.04 2.39 2.53 1srmA6 GLN 52 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 1srmA6 GLN 52 HE22 0.02 0.04 -0.06 -0.04 7.69 7.65 1srmA6 THR 53 H 0.08 0.12 0.20 -0.55 8.28 8.13 1srmA6 THR 53 HA 0.15 0.27 0.91 -0.75 4.39 4.96 1srmA6 THR 53 HB 0.11 -0.02 0.09 -0.04 4.32 4.46 1srmA6 THR 53 HG23 0.28 -0.02 -0.08 -0.04 1.22 1.36 1srmA6 GLY 54 H 0.23 0.35 0.16 -0.55 8.43 8.62 1srmA6 GLY 54 HA2 0.25 -0.11 0.61 -0.51 4.01 4.25 1srmA6 GLY 54 HA3 0.26 0.06 0.22 -0.51 4.01 4.05 1srmA6 TYR 55 H 0.44 -0.01 0.16 -0.55 8.29 8.33 1srmA6 TYR 55 HA 0.18 0.07 0.57 -0.75 4.56 4.63 1srmA6 TYR 55 HB2 0.19 -0.06 0.26 -0.04 3.06 3.40 1srmA6 TYR 55 HB3 0.22 0.03 -0.03 -0.04 2.98 3.16 1srmA6 TYR 55 HD2 0.08 -0.12 -0.08 -0.04 7.15 6.98 1srmA6 TYR 55 HE2 0.05 -0.02 -0.02 -0.04 6.85 6.82 1srmA6 ILE 56 H 0.13 0.39 0.35 -0.55 8.25 8.57 1srmA6 ILE 56 HA 0.21 0.16 0.83 -0.75 4.18 4.61 1srmA6 ILE 56 HB -0.04 -0.05 -0.01 -0.04 1.89 1.74 1srmA6 ILE 56 HG12 -0.12 -0.03 -0.06 -0.04 1.49 1.24 1srmA6 ILE 56 HG13 -0.14 0.11 0.19 -0.04 1.21 1.34 1srmA6 ILE 56 HG23 -0.02 0.02 -0.17 -0.04 0.93 0.72 1srmA6 ILE 56 HD13 -0.42 0.01 -0.15 -0.04 0.88 0.27 1srmA6 PRO 57 HA -1.83 0.22 0.51 -0.51 4.44 2.83 1srmA6 PRO 57 HB2 -1.02 -0.18 0.04 -0.04 2.28 1.08 1srmA6 PRO 57 HB3 -2.56 0.13 0.12 -0.04 2.02 -0.32 1srmA6 PRO 57 HG2 -0.90 -0.03 0.04 -0.04 2.03 1.10 1srmA6 PRO 57 HG3 -1.11 0.10 0.05 -0.04 2.03 1.03 1srmA6 PRO 57 HD2 -0.16 0.05 0.20 -0.04 3.68 3.73 1srmA6 PRO 57 HD3 -1.12 0.32 0.24 -0.04 3.65 3.05 1srmA6 SER 58 H -1.10 0.46 0.20 -0.55 8.46 7.47 1srmA6 SER 58 HA -1.49 0.17 0.60 -0.75 4.49 3.01 1srmA6 SER 58 HB2 -0.29 -0.07 0.10 -0.04 3.95 3.66 1srmA6 SER 58 HB3 -0.51 0.13 0.10 -0.04 3.93 3.61 1srmA6 ASN 59 H -0.49 -0.03 -0.61 -0.55 8.53 6.85 1srmA6 ASN 59 HA -0.06 0.27 0.78 -0.75 4.76 5.00 1srmA6 ASN 59 HB2 -0.24 -0.08 -0.09 -0.04 2.88 2.43 1srmA6 ASN 59 HB3 0.02 0.03 0.05 -0.04 2.79 2.84 1srmA6 ASN 59 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.92 1srmA6 ASN 59 HD22 -0.03 0.02 0.00 -0.04 7.74 7.68 1srmA6 TYR 60 H -0.10 0.08 -0.06 -0.55 8.29 7.66 1srmA6 TYR 60 HA 0.32 0.25 0.85 -0.75 4.56 5.22 1srmA6 TYR 60 HB2 0.02 0.00 0.06 -0.04 3.06 3.10 1srmA6 TYR 60 HB3 0.49 -0.02 0.08 -0.04 2.98 3.49 1srmA6 TYR 60 HD2 0.06 0.00 -0.49 -0.04 7.15 6.69 1srmA6 TYR 60 HE2 -0.09 0.02 -0.13 -0.04 6.85 6.61 1srmA6 VAL 61 H -0.03 0.08 -0.10 -0.55 8.24 7.63 1srmA6 VAL 61 HA 0.00 0.16 1.12 -0.75 4.13 4.65 1srmA6 VAL 61 HB -0.19 -0.01 -0.13 -0.04 2.12 1.75 1srmA6 VAL 61 HG13 -0.26 0.01 -0.14 -0.04 0.97 0.54 1srmA6 VAL 61 HG23 0.16 0.06 -0.04 -0.04 0.95 1.10 1srmA6 ALA 62 H 0.15 0.26 0.29 -0.55 8.40 8.56 1srmA6 ALA 62 HA 0.17 0.09 0.52 -0.75 4.34 4.37 1srmA6 ALA 62 HB3 0.01 0.01 -0.16 -0.04 1.41 1.23 1srmA6 PRO 63 HA -1.16 0.12 0.51 -0.51 4.44 3.40 1srmA6 PRO 63 HB2 -0.29 0.07 -0.02 -0.04 2.28 2.00 1srmA6 PRO 63 HB3 -0.72 0.06 0.12 -0.04 2.02 1.44 1srmA6 PRO 63 HG2 -0.10 0.04 0.08 -0.04 2.03 2.01 1srmA6 PRO 63 HG3 -0.11 0.03 0.08 -0.04 2.03 1.99 1srmA6 PRO 63 HD2 -0.01 0.12 0.22 -0.04 3.68 3.98 1srmA6 PRO 63 HD3 0.16 0.10 0.17 -0.04 3.65 4.04 1srmA6 SER 64 H -0.30 0.60 0.25 -0.55 8.46 8.46 1srmA6 SER 64 HA -0.09 0.07 0.18 -0.75 4.49 3.90 1srmA6 SER 64 HB2 -0.06 -0.05 0.05 -0.04 3.95 3.84 1srmA6 SER 64 HB3 -0.06 -0.02 -0.04 -0.04 3.93 3.78