============================================================================= 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 14.249 10.969 -6.706 -99.200 -91.000 TYR 6 0.840 6.350 -0.204 -2.329 -99.200 -91.000 TYR 8 0.840 16.085 -4.256 -5.913 -99.200 -91.000 PHE 18 1.000 15.714 0.435 -2.465 -99.200 -91.000 TRP 34 1.040 15.156 -1.691 -13.343 -99.200 -91.000 TRP6 34 1.020 15.166 -3.033 -11.445 -99.200 -91.000 TRP 35 1.040 15.305 5.779 -12.424 -99.200 -91.000 TRP6 35 1.020 13.729 6.848 -11.086 -99.200 -91.000 HIS 38 0.900 26.483 8.362 -3.455 -99.200 -91.000 TYR 47 0.840 22.451 0.736 -10.845 -99.200 -91.000 TYR 52 0.840 9.911 -2.416 -4.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srmA14 THR 9 HA 0.10 -0.03 0.21 -0.75 4.39 3.93 1srmA14 THR 9 HB 0.02 -0.05 0.21 -0.04 4.32 4.45 1srmA14 THR 9 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1srmA14 PHE 10 H 0.28 0.23 0.21 -0.55 8.34 8.52 1srmA14 PHE 10 HA 0.03 0.09 0.90 -0.75 4.62 4.89 1srmA14 PHE 10 HB2 0.03 0.18 0.11 -0.04 3.15 3.43 1srmA14 PHE 10 HB3 0.05 -0.10 -0.01 -0.04 3.06 2.96 1srmA14 PHE 10 HD2 0.11 -0.01 -0.28 -0.04 7.28 7.06 1srmA14 PHE 10 HE2 0.17 0.05 -0.06 -0.04 7.38 7.49 1srmA14 PHE 10 HZ -0.10 0.02 -0.02 -0.04 7.32 7.18 1srmA14 VAL 11 H 0.13 0.23 0.11 -0.55 8.24 8.16 1srmA14 VAL 11 HA 0.07 0.09 0.84 -0.75 4.13 4.38 1srmA14 VAL 11 HB -0.00 0.09 0.02 -0.04 2.12 2.18 1srmA14 VAL 11 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 1srmA14 VAL 11 HG23 -0.01 0.05 -0.36 -0.04 0.95 0.60 1srmA14 ALA 12 H 0.10 0.26 0.15 -0.55 8.40 8.36 1srmA14 ALA 12 HA 0.21 0.03 0.53 -0.75 4.34 4.36 1srmA14 ALA 12 HB3 0.34 -0.02 -0.02 -0.04 1.41 1.67 1srmA14 LEU 13 H 0.15 0.43 0.22 -0.55 8.37 8.62 1srmA14 LEU 13 HA -0.21 0.13 0.55 -0.75 4.35 4.06 1srmA14 LEU 13 HB2 0.09 -0.11 -0.62 -0.04 1.64 0.96 1srmA14 LEU 13 HB3 -0.25 0.01 -0.17 -0.04 1.64 1.18 1srmA14 LEU 13 HG -0.03 0.05 -0.27 -0.04 1.64 1.35 1srmA14 LEU 13 HD13 0.09 0.05 -0.17 -0.04 0.93 0.86 1srmA14 LEU 13 HD23 -0.26 -0.00 -0.04 -0.04 0.89 0.55 1srmA14 TYR 14 H 0.10 0.30 0.15 -0.55 8.29 8.29 1srmA14 TYR 14 HA -0.21 0.24 0.88 -0.75 4.56 4.71 1srmA14 TYR 14 HB2 -1.77 -0.04 0.03 -0.04 3.06 1.24 1srmA14 TYR 14 HB3 -0.64 -0.07 0.09 -0.04 2.98 2.32 1srmA14 TYR 14 HD2 -0.34 -0.06 0.01 -0.04 7.15 6.72 1srmA14 TYR 14 HE2 -0.10 0.03 -0.02 -0.04 6.85 6.72 1srmA14 ASP 15 H -0.02 0.17 0.06 -0.55 8.40 8.06 1srmA14 ASP 15 HA -0.33 0.24 0.72 -0.75 4.63 4.50 1srmA14 ASP 15 HB2 -0.10 0.11 0.15 -0.04 2.71 2.84 1srmA14 ASP 15 HB3 -0.08 -0.08 0.11 -0.04 2.70 2.61 1srmA14 TYR 16 H 0.10 0.23 -0.37 -0.55 8.29 7.70 1srmA14 TYR 16 HA 0.28 -0.12 0.32 -0.75 4.56 4.29 1srmA14 TYR 16 HB2 0.12 -0.11 0.09 -0.04 3.06 3.13 1srmA14 TYR 16 HB3 0.25 0.05 0.08 -0.04 2.98 3.33 1srmA14 TYR 16 HD2 0.12 -0.10 -0.04 -0.04 7.15 7.08 1srmA14 TYR 16 HE2 0.34 0.05 -0.04 -0.04 6.85 7.16 1srmA14 GLU 17 H -0.19 -0.04 0.21 -0.55 8.60 8.04 1srmA14 GLU 17 HA -0.18 0.03 0.50 -0.75 4.29 3.88 1srmA14 GLU 17 HB2 -0.13 0.02 0.12 -0.04 2.09 2.05 1srmA14 GLU 17 HB3 -0.12 -0.04 0.19 -0.04 1.99 1.98 1srmA14 GLU 17 HG2 -0.28 0.09 -0.25 -0.04 2.34 1.86 1srmA14 GLU 17 HG3 -0.13 -0.04 0.01 -0.04 2.34 2.14 1srmA14 SER 18 H -0.13 0.02 0.19 -0.55 8.46 7.99 1srmA14 SER 18 HA -0.03 0.28 0.60 -0.75 4.49 4.58 1srmA14 SER 18 HB2 0.08 -0.03 -0.01 -0.04 3.95 3.94 1srmA14 SER 18 HB3 0.15 0.02 -0.67 -0.04 3.93 3.38 1srmA14 ARG 19 H 0.08 0.22 0.25 -0.55 8.46 8.45 1srmA14 ARG 19 HA -0.01 0.19 0.89 -0.75 4.34 4.65 1srmA14 ARG 19 HB2 0.03 0.03 -0.03 -0.04 1.90 1.90 1srmA14 ARG 19 HB3 0.01 -0.06 -0.06 -0.04 1.80 1.64 1srmA14 ARG 19 HG2 -0.04 0.12 -0.05 -0.04 1.67 1.67 1srmA14 ARG 19 HG3 -0.02 -0.03 -0.04 -0.04 1.67 1.54 1srmA14 ARG 19 HD2 -0.01 -0.01 0.13 -0.04 3.22 3.28 1srmA14 ARG 19 HD3 -0.02 0.01 0.05 -0.04 3.22 3.22 1srmA14 THR 20 H 0.07 0.21 0.26 -0.55 8.28 8.27 1srmA14 THR 20 HA 0.03 0.16 0.45 -0.75 4.39 4.28 1srmA14 THR 20 HB 0.01 0.22 -0.26 -0.04 4.32 4.25 1srmA14 THR 20 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1srmA14 GLU 21 H 0.04 0.20 0.14 -0.55 8.60 8.43 1srmA14 GLU 21 HA 0.08 0.12 0.39 -0.75 4.29 4.12 1srmA14 GLU 21 HB2 0.06 0.04 0.06 -0.04 2.09 2.21 1srmA14 GLU 21 HB3 0.04 0.03 0.11 -0.04 1.99 2.13 1srmA14 GLU 21 HG2 0.04 -0.20 0.06 -0.04 2.34 2.20 1srmA14 GLU 21 HG3 0.04 0.05 -0.09 -0.04 2.34 2.30 1srmA14 THR 22 H 0.04 0.03 -0.22 -0.55 8.28 7.59 1srmA14 THR 22 HA 0.07 0.07 0.35 -0.75 4.39 4.12 1srmA14 THR 22 HB -0.03 0.06 -0.10 -0.04 4.32 4.21 1srmA14 THR 22 HG23 -0.07 0.01 0.05 -0.04 1.22 1.17 1srmA14 ASP 23 H 0.12 0.20 -0.82 -0.55 8.40 7.35 1srmA14 ASP 23 HA 0.30 -0.08 0.69 -0.75 4.63 4.78 1srmA14 ASP 23 HB2 0.30 -0.13 0.14 -0.04 2.71 2.97 1srmA14 ASP 23 HB3 0.32 0.25 0.11 -0.04 2.70 3.34 1srmA14 LEU 24 H 0.24 -0.11 0.02 -0.55 8.37 7.97 1srmA14 LEU 24 HA 0.18 0.12 0.46 -0.75 4.35 4.36 1srmA14 LEU 24 HB2 0.24 0.00 0.03 -0.04 1.64 1.87 1srmA14 LEU 24 HB3 0.17 -0.11 0.19 -0.04 1.64 1.84 1srmA14 LEU 24 HG 0.14 -0.14 -0.40 -0.04 1.64 1.20 1srmA14 LEU 24 HD13 0.09 -0.06 0.03 -0.04 0.93 0.96 1srmA14 LEU 24 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.87 1srmA14 SER 25 H 0.22 -0.03 0.17 -0.55 8.46 8.27 1srmA14 SER 25 HA 0.42 0.39 0.79 -0.75 4.49 5.33 1srmA14 SER 25 HB2 0.07 -0.16 0.06 -0.04 3.95 3.88 1srmA14 SER 25 HB3 -0.01 0.11 -0.02 -0.04 3.93 3.98 1srmA14 PHE 26 H 0.29 -0.19 0.09 -0.55 8.34 7.98 1srmA14 PHE 26 HA 0.06 -0.03 0.28 -0.75 4.62 4.18 1srmA14 PHE 26 HB2 0.06 -0.09 0.12 -0.04 3.15 3.20 1srmA14 PHE 26 HB3 0.07 -0.03 -0.08 -0.04 3.06 2.98 1srmA14 PHE 26 HD2 0.13 -0.17 -0.49 -0.04 7.28 6.71 1srmA14 PHE 26 HE2 0.10 0.06 -0.01 -0.04 7.38 7.49 1srmA14 PHE 26 HZ 0.23 -0.13 0.02 -0.04 7.32 7.40 1srmA14 LYS 27 H 0.30 0.11 0.18 -0.55 8.42 8.46 1srmA14 LYS 27 HA -0.25 0.13 0.34 -0.75 4.32 3.80 1srmA14 LYS 27 HB2 -0.03 0.00 -0.60 -0.04 1.87 1.20 1srmA14 LYS 27 HB3 -0.01 -0.03 -0.25 -0.04 1.79 1.46 1srmA14 LYS 27 HG2 -0.06 -0.03 0.00 -0.04 1.46 1.33 1srmA14 LYS 27 HG3 -0.12 0.04 0.17 -0.04 1.46 1.51 1srmA14 LYS 27 HD2 -0.05 0.07 -0.01 -0.04 1.69 1.66 1srmA14 LYS 27 HD3 -0.02 -0.07 -0.08 -0.04 1.68 1.47 1srmA14 LYS 27 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1srmA14 LYS 27 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.90 1srmA14 LYS 28 H -0.07 0.10 -0.21 -0.55 8.42 7.69 1srmA14 LYS 28 HA 0.01 0.28 0.25 -0.75 4.32 4.10 1srmA14 LYS 28 HB2 -0.16 0.21 -0.27 -0.04 1.87 1.61 1srmA14 LYS 28 HB3 -0.09 -0.13 0.08 -0.04 1.79 1.61 1srmA14 LYS 28 HG2 -0.06 0.04 -0.24 -0.04 1.46 1.16 1srmA14 LYS 28 HG3 -0.14 0.06 0.02 -0.04 1.46 1.36 1srmA14 LYS 28 HD2 -0.08 -0.03 0.02 -0.04 1.69 1.56 1srmA14 LYS 28 HD3 -0.05 -0.07 0.07 -0.04 1.68 1.58 1srmA14 LYS 28 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 1srmA14 LYS 28 HE3 -0.04 0.02 -0.14 -0.04 2.99 2.79 1srmA14 GLY 29 H 0.05 0.17 0.32 -0.55 8.43 8.42 1srmA14 GLY 29 HA2 0.01 0.01 0.34 -0.51 4.01 3.85 1srmA14 GLY 29 HA3 0.01 0.13 0.68 -0.51 4.01 4.32 1srmA14 GLU 30 H 0.07 0.45 0.07 -0.55 8.60 8.65 1srmA14 GLU 30 HA 0.04 0.03 0.49 -0.75 4.29 4.10 1srmA14 GLU 30 HB2 0.12 0.04 0.19 -0.04 2.09 2.40 1srmA14 GLU 30 HB3 0.10 -0.02 -0.09 -0.04 1.99 1.94 1srmA14 GLU 30 HG2 0.05 -0.03 0.01 -0.04 2.34 2.34 1srmA14 GLU 30 HG3 0.04 0.04 0.01 -0.04 2.34 2.39 1srmA14 ARG 31 H 0.03 0.09 0.21 -0.55 8.46 8.24 1srmA14 ARG 31 HA 0.05 0.20 0.72 -0.75 4.34 4.56 1srmA14 ARG 31 HB2 0.02 -0.12 0.25 -0.04 1.90 2.00 1srmA14 ARG 31 HB3 0.03 0.06 0.08 -0.04 1.80 1.92 1srmA14 ARG 31 HG2 0.03 0.11 0.04 -0.04 1.67 1.81 1srmA14 ARG 31 HG3 0.02 0.02 0.12 -0.04 1.67 1.80 1srmA14 ARG 31 HD2 0.01 -0.06 0.08 -0.04 3.22 3.20 1srmA14 ARG 31 HD3 0.02 0.00 0.05 -0.04 3.22 3.25 1srmA14 LEU 32 H 0.06 0.27 0.11 -0.55 8.37 8.27 1srmA14 LEU 32 HA -0.02 0.10 0.71 -0.75 4.35 4.39 1srmA14 LEU 32 HB2 -0.05 0.00 -0.18 -0.04 1.64 1.38 1srmA14 LEU 32 HB3 -0.07 -0.03 -0.20 -0.04 1.64 1.29 1srmA14 LEU 32 HG 0.04 -0.07 -0.66 -0.04 1.64 0.91 1srmA14 LEU 32 HD13 0.06 0.07 -0.02 -0.04 0.93 0.99 1srmA14 LEU 32 HD23 -0.05 0.00 -0.14 -0.04 0.89 0.67 1srmA14 GLN 33 H -0.04 0.25 -0.13 -0.55 8.47 8.01 1srmA14 GLN 33 HA -0.00 0.15 0.96 -0.75 4.36 4.71 1srmA14 GLN 33 HB2 0.02 0.23 0.25 -0.04 2.15 2.61 1srmA14 GLN 33 HB3 0.00 0.12 0.05 -0.04 2.02 2.15 1srmA14 GLN 33 HG2 0.05 0.06 -0.09 -0.04 2.40 2.38 1srmA14 GLN 33 HG3 0.02 -0.15 -0.04 -0.04 2.39 2.19 1srmA14 GLN 33 HE21 0.04 -0.03 0.02 -0.04 6.97 6.95 1srmA14 GLN 33 HE22 0.03 -0.02 0.02 -0.04 7.69 7.69 1srmA14 ILE 34 H -0.44 0.15 0.04 -0.55 8.25 7.45 1srmA14 ILE 34 HA -0.23 -0.05 0.19 -0.75 4.18 3.34 1srmA14 ILE 34 HB -0.50 0.02 -0.04 -0.04 1.89 1.33 1srmA14 ILE 34 HG12 -2.43 -0.01 0.04 -0.04 1.49 -0.95 1srmA14 ILE 34 HG13 -1.97 0.07 -0.02 -0.04 1.21 -0.75 1srmA14 ILE 34 HG23 -0.34 -0.02 -0.07 -0.04 0.93 0.45 1srmA14 ILE 34 HD13 -0.29 -0.02 -0.11 -0.04 0.88 0.41 1srmA14 VAL 35 H -0.13 0.04 0.17 -0.55 8.24 7.78 1srmA14 VAL 35 HA -0.09 0.20 0.94 -0.75 4.13 4.42 1srmA14 VAL 35 HB -0.13 -0.03 0.21 -0.04 2.12 2.13 1srmA14 VAL 35 HG13 -0.09 -0.04 -0.01 -0.04 0.97 0.79 1srmA14 VAL 35 HG23 -0.05 -0.04 -0.11 -0.04 0.95 0.71 1srmA14 ASN 36 H -0.10 0.03 0.23 -0.55 8.53 8.15 1srmA14 ASN 36 HA -0.11 0.15 0.48 -0.75 4.76 4.53 1srmA14 ASN 36 HB2 -0.03 -0.00 -0.28 -0.04 2.88 2.52 1srmA14 ASN 36 HB3 0.02 -0.02 0.02 -0.04 2.79 2.76 1srmA14 ASN 36 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 1srmA14 ASN 36 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 1srmA14 ASN 37 H -0.06 0.12 0.08 -0.55 8.53 8.12 1srmA14 ASN 37 HA -0.05 -0.07 0.37 -0.75 4.76 4.25 1srmA14 ASN 37 HB2 0.22 0.18 0.08 -0.04 2.88 3.32 1srmA14 ASN 37 HB3 0.37 -0.05 -0.12 -0.04 2.79 2.95 1srmA14 ASN 37 HD21 0.29 0.03 -0.06 -0.04 7.03 7.25 1srmA14 ASN 37 HD22 0.46 0.22 -0.38 -0.04 7.74 8.00 1srmA14 THR 38 H -0.20 0.01 0.09 -0.55 8.28 7.64 1srmA14 THR 38 HA -0.67 0.22 0.64 -0.75 4.39 3.82 1srmA14 THR 38 HB -0.21 0.02 -0.01 -0.04 4.32 4.09 1srmA14 THR 38 HG23 -0.10 -0.04 0.07 -0.04 1.22 1.10 1srmA14 GLU 39 H -0.09 -0.13 0.00 -0.55 8.60 7.84 1srmA14 GLU 39 HA 0.05 0.11 0.32 -0.75 4.29 4.01 1srmA14 GLU 39 HB2 0.15 0.01 -0.08 -0.04 2.09 2.12 1srmA14 GLU 39 HB3 0.10 0.01 0.13 -0.04 1.99 2.19 1srmA14 GLU 39 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1srmA14 GLU 39 HG3 0.02 -0.10 0.07 -0.04 2.34 2.29 1srmA14 GLY 40 H 0.20 0.12 0.07 -0.55 8.43 8.28 1srmA14 GLY 40 HA2 0.61 0.22 0.84 -0.51 4.01 5.17 1srmA14 GLY 40 HA3 0.21 0.04 0.35 -0.51 4.01 4.09 1srmA14 ASP 41 H 0.14 0.25 -0.10 -0.55 8.40 8.14 1srmA14 ASP 41 HA 0.05 0.13 0.56 -0.75 4.63 4.62 1srmA14 ASP 41 HB2 0.38 -0.06 -0.09 -0.04 2.71 2.90 1srmA14 ASP 41 HB3 0.37 0.05 0.06 -0.04 2.70 3.14 1srmA14 TRP 42 H 0.37 0.16 -0.07 -0.55 7.97 7.88 1srmA14 TRP 42 HA -0.27 0.25 0.83 -0.75 4.62 4.67 1srmA14 TRP 42 HB2 0.03 -0.05 0.08 -0.04 3.23 3.25 1srmA14 TRP 42 HB3 0.01 0.07 -0.06 -0.04 3.23 3.22 1srmA14 TRP 42 HD1 -0.03 -0.12 -0.32 -0.04 7.22 6.71 1srmA14 TRP 42 HE1 -0.06 0.00 -0.08 -0.04 10.20 10.03 1srmA14 TRP 42 HE3 -0.15 0.06 -0.28 -0.04 7.59 7.19 1srmA14 TRP 42 HZ2 -0.06 -0.01 -0.02 -0.04 7.44 7.31 1srmA14 TRP 42 HZ3 -0.32 0.12 -0.08 -0.04 7.13 6.81 1srmA14 TRP 42 HH2 0.08 0.02 -0.02 -0.04 7.19 7.24 1srmA14 TRP 43 H -0.67 0.20 -0.05 -0.55 7.97 6.90 1srmA14 TRP 43 HA 0.02 0.03 0.50 -0.75 4.62 4.41 1srmA14 TRP 43 HB2 -0.18 -0.08 -0.02 -0.04 3.23 2.91 1srmA14 TRP 43 HB3 -0.13 0.35 0.25 -0.04 3.23 3.66 1srmA14 TRP 43 HD1 0.04 -0.21 -0.36 -0.04 7.22 6.65 1srmA14 TRP 43 HE1 -0.00 -0.19 -0.34 -0.04 10.20 9.63 1srmA14 TRP 43 HE3 -0.22 -0.11 -0.04 -0.04 7.59 7.18 1srmA14 TRP 43 HZ2 0.01 -0.03 0.10 -0.04 7.44 7.48 1srmA14 TRP 43 HZ3 0.30 -0.08 -0.06 -0.04 7.13 7.26 1srmA14 TRP 43 HH2 0.12 -0.01 0.03 -0.04 7.19 7.29 1srmA14 LEU 44 H -0.04 0.09 0.14 -0.55 8.37 8.01 1srmA14 LEU 44 HA -0.78 0.08 0.66 -0.75 4.35 3.56 1srmA14 LEU 44 HB2 -1.47 0.06 0.06 -0.04 1.64 0.24 1srmA14 LEU 44 HB3 -0.33 -0.06 0.17 -0.04 1.64 1.37 1srmA14 LEU 44 HG -0.27 0.10 -0.42 -0.04 1.64 1.01 1srmA14 LEU 44 HD13 -0.66 -0.07 0.02 -0.04 0.93 0.18 1srmA14 LEU 44 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.69 1srmA14 ALA 45 H -0.23 0.43 -0.06 -0.55 8.40 8.01 1srmA14 ALA 45 HA -0.12 0.11 0.29 -0.75 4.34 3.86 1srmA14 ALA 45 HB3 -0.18 0.07 -0.10 -0.04 1.41 1.15 1srmA14 HIS 46 H -0.02 0.41 0.03 -0.55 8.41 8.28 1srmA14 HIS 46 HA -0.04 0.30 0.79 -0.75 4.63 4.93 1srmA14 HIS 46 HB2 -0.07 -0.03 -0.21 -0.04 3.26 2.92 1srmA14 HIS 46 HB3 -0.07 0.09 0.02 -0.04 3.20 3.20 1srmA14 HIS 46 HD2 -0.02 -0.03 -0.43 -0.04 6.97 6.44 1srmA14 HIS 46 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.60 1srmA14 SER 47 H -0.27 0.43 0.12 -0.55 8.46 8.20 1srmA14 SER 47 HA -0.13 0.11 0.65 -0.75 4.49 4.38 1srmA14 SER 47 HB2 -0.15 -0.05 0.24 -0.04 3.95 3.95 1srmA14 SER 47 HB3 -0.10 -0.22 0.13 -0.04 3.93 3.70 1srmA14 LEU 48 H -0.07 0.19 0.24 -0.55 8.37 8.17 1srmA14 LEU 48 HA -0.01 0.18 0.51 -0.75 4.35 4.28 1srmA14 LEU 48 HB2 0.00 -0.04 0.10 -0.04 1.64 1.65 1srmA14 LEU 48 HB3 0.03 0.04 0.07 -0.04 1.64 1.73 1srmA14 LEU 48 HG 0.02 -0.01 0.09 -0.04 1.64 1.71 1srmA14 LEU 48 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1srmA14 LEU 48 HD23 0.16 0.02 -0.11 -0.04 0.89 0.92 1srmA14 THR 49 H -0.05 -0.02 -0.06 -0.55 8.28 7.60 1srmA14 THR 49 HA -0.01 0.14 0.45 -0.75 4.39 4.22 1srmA14 THR 49 HB -0.02 -0.15 0.18 -0.04 4.32 4.29 1srmA14 THR 49 HG23 -0.00 0.03 -0.11 -0.04 1.22 1.10 1srmA14 THR 50 H -0.05 -0.03 -0.02 -0.55 8.28 7.63 1srmA14 THR 50 HA -0.01 0.17 0.56 -0.75 4.39 4.37 1srmA14 THR 50 HB -0.03 -0.14 0.08 -0.04 4.32 4.19 1srmA14 THR 50 HG23 0.01 0.02 -0.01 -0.04 1.22 1.19 1srmA14 GLY 51 H -0.15 -0.05 -0.18 -0.55 8.43 7.50 1srmA14 GLY 51 HA2 -0.30 0.26 0.30 -0.51 4.01 3.76 1srmA14 GLY 51 HA3 0.08 0.13 0.60 -0.51 4.01 4.30 1srmA14 GLN 52 H -0.11 -0.13 0.01 -0.55 8.47 7.69 1srmA14 GLN 52 HA 0.06 0.16 0.67 -0.75 4.36 4.50 1srmA14 GLN 52 HB2 -0.00 -0.11 0.10 -0.04 2.15 2.09 1srmA14 GLN 52 HB3 0.04 0.08 0.08 -0.04 2.02 2.18 1srmA14 GLN 52 HG2 0.04 0.03 0.00 -0.04 2.40 2.43 1srmA14 GLN 52 HG3 0.02 0.02 -0.18 -0.04 2.39 2.21 1srmA14 GLN 52 HE21 0.01 -0.08 0.00 -0.04 6.97 6.87 1srmA14 GLN 52 HE22 0.03 0.01 -0.00 -0.04 7.69 7.68 1srmA14 THR 53 H 0.08 0.07 0.16 -0.55 8.28 8.04 1srmA14 THR 53 HA 0.10 0.22 0.58 -0.75 4.39 4.53 1srmA14 THR 53 HB 0.10 -0.04 0.04 -0.04 4.32 4.37 1srmA14 THR 53 HG23 0.03 0.04 0.04 -0.04 1.22 1.29 1srmA14 GLY 54 H -0.04 0.17 0.08 -0.55 8.43 8.10 1srmA14 GLY 54 HA2 0.11 -0.06 0.35 -0.51 4.01 3.89 1srmA14 GLY 54 HA3 -0.03 0.01 0.27 -0.51 4.01 3.76 1srmA14 TYR 55 H 0.19 0.04 0.12 -0.55 8.29 8.10 1srmA14 TYR 55 HA -0.00 0.07 0.58 -0.75 4.56 4.46 1srmA14 TYR 55 HB2 0.08 -0.03 0.38 -0.04 3.06 3.45 1srmA14 TYR 55 HB3 0.11 0.03 0.08 -0.04 2.98 3.16 1srmA14 TYR 55 HD2 0.10 0.10 -0.10 -0.04 7.15 7.21 1srmA14 TYR 55 HE2 0.08 0.05 -0.01 -0.04 6.85 6.93 1srmA14 ILE 56 H -0.20 0.32 0.41 -0.55 8.25 8.24 1srmA14 ILE 56 HA -0.52 0.23 0.91 -0.75 4.18 4.05 1srmA14 ILE 56 HB -0.59 -0.02 0.02 -0.04 1.89 1.26 1srmA14 ILE 56 HG12 -0.51 0.19 -0.39 -0.04 1.49 0.75 1srmA14 ILE 56 HG13 -0.48 -0.06 -0.18 -0.04 1.21 0.44 1srmA14 ILE 56 HG23 -1.54 0.05 -0.28 -0.04 0.93 -0.88 1srmA14 ILE 56 HD13 -0.33 -0.02 -0.00 -0.04 0.88 0.48 1srmA14 PRO 57 HA -2.07 0.19 0.51 -0.51 4.44 2.56 1srmA14 PRO 57 HB2 -0.75 -0.24 0.05 -0.04 2.28 1.30 1srmA14 PRO 57 HB3 -1.63 0.10 0.14 -0.04 2.02 0.59 1srmA14 PRO 57 HG2 -0.69 -0.02 0.06 -0.04 2.03 1.33 1srmA14 PRO 57 HG3 -0.57 0.11 0.07 -0.04 2.03 1.60 1srmA14 PRO 57 HD2 -0.17 0.10 0.19 -0.04 3.68 3.75 1srmA14 PRO 57 HD3 -1.20 0.29 0.19 -0.04 3.65 2.89 1srmA14 SER 58 H -1.01 0.40 0.30 -0.55 8.46 7.60 1srmA14 SER 58 HA -1.44 0.16 0.57 -0.75 4.49 3.03 1srmA14 SER 58 HB2 -0.28 0.05 0.07 -0.04 3.95 3.75 1srmA14 SER 58 HB3 -0.92 -0.12 0.16 -0.04 3.93 3.01 1srmA14 ASN 59 H -0.41 0.01 -0.29 -0.55 8.53 7.29 1srmA14 ASN 59 HA -0.03 0.29 0.87 -0.75 4.76 5.14 1srmA14 ASN 59 HB2 0.04 0.03 0.12 -0.04 2.88 3.03 1srmA14 ASN 59 HB3 -0.06 0.03 0.02 -0.04 2.79 2.74 1srmA14 ASN 59 HD21 -0.15 0.04 -0.02 -0.04 7.03 6.86 1srmA14 ASN 59 HD22 -0.26 0.02 0.01 -0.04 7.74 7.47 1srmA14 TYR 60 H -0.06 0.22 -0.39 -0.55 8.29 7.51 1srmA14 TYR 60 HA 0.35 0.22 0.87 -0.75 4.56 5.24 1srmA14 TYR 60 HB2 0.01 0.04 0.07 -0.04 3.06 3.13 1srmA14 TYR 60 HB3 0.44 -0.00 0.21 -0.04 2.98 3.58 1srmA14 TYR 60 HD2 0.09 -0.06 -0.48 -0.04 7.15 6.66 1srmA14 TYR 60 HE2 -0.10 0.02 -0.14 -0.04 6.85 6.60 1srmA14 VAL 61 H 0.06 0.28 -0.32 -0.55 8.24 7.71 1srmA14 VAL 61 HA 0.12 0.00 0.75 -0.75 4.13 4.25 1srmA14 VAL 61 HB -0.02 0.02 -0.12 -0.04 2.12 1.97 1srmA14 VAL 61 HG13 -0.19 0.06 -0.14 -0.04 0.97 0.66 1srmA14 VAL 61 HG23 0.36 0.01 -0.15 -0.04 0.95 1.12 1srmA14 ALA 62 H 0.13 0.33 0.20 -0.55 8.40 8.51 1srmA14 ALA 62 HA 0.06 0.10 0.54 -0.75 4.34 4.29 1srmA14 ALA 62 HB3 0.00 -0.01 -0.15 -0.04 1.41 1.21 1srmA14 PRO 63 HA -0.68 0.10 0.58 -0.51 4.44 3.94 1srmA14 PRO 63 HB2 -0.27 0.01 0.01 -0.04 2.28 1.98 1srmA14 PRO 63 HB3 -0.74 0.08 0.13 -0.04 2.02 1.45 1srmA14 PRO 63 HG2 -0.16 0.02 0.11 -0.04 2.03 1.95 1srmA14 PRO 63 HG3 -0.36 0.05 0.09 -0.04 2.03 1.77 1srmA14 PRO 63 HD2 -0.08 0.12 0.24 -0.04 3.68 3.92 1srmA14 PRO 63 HD3 -0.10 0.14 0.18 -0.04 3.65 3.82 1srmA14 SER 64 H -0.16 0.34 0.12 -0.55 8.46 8.22 1srmA14 SER 64 HA -0.05 0.03 0.15 -0.75 4.49 3.86 1srmA14 SER 64 HB2 -0.09 -0.04 -0.32 -0.04 3.95 3.46 1srmA14 SER 64 HB3 -0.06 0.04 0.04 -0.04 3.93 3.91