============================================================================= 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 12.826 11.141 -6.865 -99.200 -91.000 TYR 6 0.840 6.432 -0.626 -2.048 -99.200 -91.000 TYR 8 0.840 16.412 -3.752 -5.108 -99.200 -91.000 PHE 18 1.000 15.520 1.013 -2.001 -99.200 -91.000 TRP 34 1.040 15.553 -1.487 -13.407 -99.200 -91.000 TRP6 34 1.020 15.534 -2.756 -11.458 -99.200 -91.000 TRP 35 1.040 15.228 5.913 -12.193 -99.200 -91.000 TRP6 35 1.020 13.682 6.869 -10.740 -99.200 -91.000 HIS 38 0.900 26.100 8.856 -2.516 -99.200 -91.000 TYR 47 0.840 23.549 0.514 -10.712 -99.200 -91.000 TYR 52 0.840 10.364 -2.562 -4.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srmA2 THR 9 HA 0.08 0.01 0.16 -0.75 4.39 3.89 1srmA2 THR 9 HB 0.12 -0.06 0.19 -0.04 4.32 4.53 1srmA2 THR 9 HG23 0.05 0.00 0.04 -0.04 1.22 1.27 1srmA2 PHE 10 H 0.22 0.24 0.17 -0.55 8.34 8.42 1srmA2 PHE 10 HA 0.02 0.08 0.81 -0.75 4.62 4.79 1srmA2 PHE 10 HB2 0.05 -0.00 0.11 -0.04 3.15 3.27 1srmA2 PHE 10 HB3 0.05 -0.05 0.12 -0.04 3.06 3.14 1srmA2 PHE 10 HD2 0.18 0.03 -0.33 -0.04 7.28 7.12 1srmA2 PHE 10 HE2 0.14 0.00 -0.06 -0.04 7.38 7.42 1srmA2 PHE 10 HZ -0.06 -0.01 -0.03 -0.04 7.32 7.19 1srmA2 VAL 11 H 0.03 0.38 0.29 -0.55 8.24 8.38 1srmA2 VAL 11 HA 0.02 0.22 0.90 -0.75 4.13 4.52 1srmA2 VAL 11 HB -0.06 0.22 -0.01 -0.04 2.12 2.22 1srmA2 VAL 11 HG13 -0.04 -0.08 -0.13 -0.04 0.97 0.68 1srmA2 VAL 11 HG23 -0.02 -0.00 -0.20 -0.04 0.95 0.69 1srmA2 ALA 12 H 0.00 0.19 0.17 -0.55 8.40 8.22 1srmA2 ALA 12 HA -0.05 0.14 0.81 -0.75 4.34 4.48 1srmA2 ALA 12 HB3 0.16 -0.04 0.24 -0.04 1.41 1.73 1srmA2 LEU 13 H 0.02 0.31 0.30 -0.55 8.37 8.45 1srmA2 LEU 13 HA -0.24 0.01 0.29 -0.75 4.35 3.65 1srmA2 LEU 13 HB2 0.06 -0.01 -0.52 -0.04 1.64 1.12 1srmA2 LEU 13 HB3 -0.46 -0.02 -0.14 -0.04 1.64 0.99 1srmA2 LEU 13 HG -0.07 -0.01 -0.31 -0.04 1.64 1.21 1srmA2 LEU 13 HD13 0.06 0.06 -0.18 -0.04 0.93 0.82 1srmA2 LEU 13 HD23 -0.23 -0.01 -0.06 -0.04 0.89 0.55 1srmA2 TYR 14 H 0.13 0.31 0.03 -0.55 8.29 8.22 1srmA2 TYR 14 HA -0.13 0.23 0.87 -0.75 4.56 4.78 1srmA2 TYR 14 HB2 -1.52 -0.05 -0.01 -0.04 3.06 1.43 1srmA2 TYR 14 HB3 -0.51 -0.08 0.07 -0.04 2.98 2.43 1srmA2 TYR 14 HD2 -0.33 -0.04 0.02 -0.04 7.15 6.75 1srmA2 TYR 14 HE2 -0.10 0.04 -0.02 -0.04 6.85 6.73 1srmA2 ASP 15 H 0.05 0.17 0.03 -0.55 8.40 8.10 1srmA2 ASP 15 HA -0.05 0.20 0.57 -0.75 4.63 4.61 1srmA2 ASP 15 HB2 0.02 -0.11 0.13 -0.04 2.71 2.71 1srmA2 ASP 15 HB3 0.01 -0.01 0.21 -0.04 2.70 2.87 1srmA2 TYR 16 H -0.17 0.27 -0.40 -0.55 8.29 7.44 1srmA2 TYR 16 HA 0.17 -0.05 0.26 -0.75 4.56 4.18 1srmA2 TYR 16 HB2 0.04 -0.02 0.09 -0.04 3.06 3.13 1srmA2 TYR 16 HB3 -1.54 -0.07 0.17 -0.04 2.98 1.49 1srmA2 TYR 16 HD2 0.02 0.01 -0.04 -0.04 7.15 7.09 1srmA2 TYR 16 HE2 0.11 0.05 -0.12 -0.04 6.85 6.84 1srmA2 GLU 17 H 0.11 0.04 0.15 -0.55 8.60 8.35 1srmA2 GLU 17 HA -0.30 0.15 0.95 -0.75 4.29 4.33 1srmA2 GLU 17 HB2 -0.08 0.02 0.13 -0.04 2.09 2.13 1srmA2 GLU 17 HB3 -0.06 0.10 0.13 -0.04 1.99 2.12 1srmA2 GLU 17 HG2 0.04 -0.10 0.26 -0.04 2.34 2.50 1srmA2 GLU 17 HG3 -0.00 -0.01 0.16 -0.04 2.34 2.44 1srmA2 SER 18 H -0.68 0.21 -0.04 -0.55 8.46 7.40 1srmA2 SER 18 HA -0.02 0.06 0.55 -0.75 4.49 4.32 1srmA2 SER 18 HB2 -0.06 0.04 0.04 -0.04 3.95 3.93 1srmA2 SER 18 HB3 0.16 -0.08 0.06 -0.04 3.93 4.04 1srmA2 ARG 19 H -0.01 -0.09 0.19 -0.55 8.46 8.00 1srmA2 ARG 19 HA -0.04 0.25 0.92 -0.75 4.34 4.71 1srmA2 ARG 19 HB2 -0.01 -0.05 0.01 -0.04 1.90 1.80 1srmA2 ARG 19 HB3 -0.02 0.01 0.07 -0.04 1.80 1.83 1srmA2 ARG 19 HG2 0.00 -0.12 -0.05 -0.04 1.67 1.45 1srmA2 ARG 19 HG3 -0.00 -0.02 -0.03 -0.04 1.67 1.58 1srmA2 ARG 19 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.06 1srmA2 ARG 19 HD3 -0.03 0.33 -0.73 -0.04 3.22 2.74 1srmA2 THR 20 H -0.00 -0.17 0.16 -0.55 8.28 7.72 1srmA2 THR 20 HA -0.00 0.06 0.43 -0.75 4.39 4.12 1srmA2 THR 20 HB -0.00 -0.01 0.13 -0.04 4.32 4.40 1srmA2 THR 20 HG23 0.03 0.04 -0.12 -0.04 1.22 1.14 1srmA2 GLU 21 H 0.01 -0.00 0.17 -0.55 8.60 8.22 1srmA2 GLU 21 HA -0.00 0.18 0.56 -0.75 4.29 4.27 1srmA2 GLU 21 HB2 0.01 -0.10 0.19 -0.04 2.09 2.14 1srmA2 GLU 21 HB3 0.01 0.00 -0.02 -0.04 1.99 1.94 1srmA2 GLU 21 HG2 -0.00 0.05 0.04 -0.04 2.34 2.39 1srmA2 GLU 21 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 1srmA2 THR 22 H 0.03 -0.10 0.03 -0.55 8.28 7.69 1srmA2 THR 22 HA 0.07 0.05 0.30 -0.75 4.39 4.05 1srmA2 THR 22 HB 0.09 -0.00 0.11 -0.04 4.32 4.47 1srmA2 THR 22 HG23 0.06 0.01 -0.11 -0.04 1.22 1.14 1srmA2 ASP 23 H 0.18 -0.01 0.12 -0.55 8.40 8.14 1srmA2 ASP 23 HA 0.24 -0.27 0.50 -0.75 4.63 4.35 1srmA2 ASP 23 HB2 0.26 0.14 0.03 -0.04 2.71 3.10 1srmA2 ASP 23 HB3 0.59 0.20 0.06 -0.04 2.70 3.51 1srmA2 LEU 24 H 0.09 -0.18 0.16 -0.55 8.37 7.90 1srmA2 LEU 24 HA 0.00 0.20 0.48 -0.75 4.35 4.27 1srmA2 LEU 24 HB2 0.09 -0.05 -0.11 -0.04 1.64 1.53 1srmA2 LEU 24 HB3 0.03 0.03 -0.02 -0.04 1.64 1.63 1srmA2 LEU 24 HG -0.01 -0.11 0.16 -0.04 1.64 1.64 1srmA2 LEU 24 HD13 -0.03 -0.08 -0.34 -0.04 0.93 0.44 1srmA2 LEU 24 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 1srmA2 SER 25 H -0.07 0.12 0.14 -0.55 8.46 8.11 1srmA2 SER 25 HA -0.38 0.17 0.79 -0.75 4.49 4.31 1srmA2 SER 25 HB2 -0.16 -0.08 0.21 -0.04 3.95 3.88 1srmA2 SER 25 HB3 -0.22 0.06 0.04 -0.04 3.93 3.77 1srmA2 PHE 26 H -0.72 0.15 0.11 -0.55 8.34 7.33 1srmA2 PHE 26 HA 0.03 0.14 0.73 -0.75 4.62 4.78 1srmA2 PHE 26 HB2 0.07 -0.08 0.09 -0.04 3.15 3.20 1srmA2 PHE 26 HB3 0.08 -0.01 -0.10 -0.04 3.06 2.98 1srmA2 PHE 26 HD2 0.15 0.13 -0.17 -0.04 7.28 7.35 1srmA2 PHE 26 HE2 0.25 0.12 0.03 -0.04 7.38 7.74 1srmA2 PHE 26 HZ 0.26 -0.06 -0.02 -0.04 7.32 7.46 1srmA2 LYS 27 H 0.27 0.07 0.12 -0.55 8.42 8.32 1srmA2 LYS 27 HA 0.06 0.19 0.88 -0.75 4.32 4.69 1srmA2 LYS 27 HB2 0.06 -0.01 -0.08 -0.04 1.87 1.80 1srmA2 LYS 27 HB3 0.08 0.03 -0.14 -0.04 1.79 1.72 1srmA2 LYS 27 HG2 0.03 -0.16 0.11 -0.04 1.46 1.40 1srmA2 LYS 27 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 1srmA2 LYS 27 HD2 0.03 0.02 -0.09 -0.04 1.69 1.61 1srmA2 LYS 27 HD3 0.02 0.03 -0.01 -0.04 1.68 1.67 1srmA2 LYS 27 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 1srmA2 LYS 27 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.90 1srmA2 LYS 28 H 0.06 0.09 -0.01 -0.55 8.42 8.00 1srmA2 LYS 28 HA 0.09 0.29 0.27 -0.75 4.32 4.23 1srmA2 LYS 28 HB2 -0.03 -0.08 -0.06 -0.04 1.87 1.66 1srmA2 LYS 28 HB3 -0.00 -0.09 0.12 -0.04 1.79 1.77 1srmA2 LYS 28 HG2 -0.06 0.14 -0.11 -0.04 1.46 1.39 1srmA2 LYS 28 HG3 -0.13 0.11 0.05 -0.04 1.46 1.45 1srmA2 LYS 28 HD2 -0.02 -0.08 -0.04 -0.04 1.69 1.51 1srmA2 LYS 28 HD3 -0.04 -0.01 -0.19 -0.04 1.68 1.40 1srmA2 LYS 28 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1srmA2 LYS 28 HE3 -0.09 0.04 0.00 -0.04 2.99 2.91 1srmA2 GLY 29 H 0.04 0.30 0.40 -0.55 8.43 8.62 1srmA2 GLY 29 HA2 0.00 -0.01 0.36 -0.51 4.01 3.85 1srmA2 GLY 29 HA3 0.01 0.15 0.74 -0.51 4.01 4.40 1srmA2 GLU 30 H 0.09 0.35 0.07 -0.55 8.60 8.56 1srmA2 GLU 30 HA 0.05 0.08 0.43 -0.75 4.29 4.10 1srmA2 GLU 30 HB2 0.18 0.35 0.23 -0.04 2.09 2.81 1srmA2 GLU 30 HB3 0.08 -0.04 -0.11 -0.04 1.99 1.88 1srmA2 GLU 30 HG2 0.07 0.02 0.05 -0.04 2.34 2.43 1srmA2 GLU 30 HG3 0.10 0.02 0.01 -0.04 2.34 2.43 1srmA2 ARG 31 H 0.04 0.09 0.07 -0.55 8.46 8.11 1srmA2 ARG 31 HA 0.04 0.28 0.65 -0.75 4.34 4.55 1srmA2 ARG 31 HB2 0.03 -0.12 0.23 -0.04 1.90 2.01 1srmA2 ARG 31 HB3 0.04 0.06 0.10 -0.04 1.80 1.96 1srmA2 ARG 31 HG2 0.03 0.05 -0.07 -0.04 1.67 1.64 1srmA2 ARG 31 HG3 0.03 -0.03 0.06 -0.04 1.67 1.69 1srmA2 ARG 31 HD2 0.02 0.00 0.00 -0.04 3.22 3.20 1srmA2 ARG 31 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 1srmA2 LEU 32 H 0.01 0.39 -0.18 -0.55 8.37 8.04 1srmA2 LEU 32 HA 0.01 0.05 0.46 -0.75 4.35 4.13 1srmA2 LEU 32 HB2 -0.09 0.03 -0.09 -0.04 1.64 1.44 1srmA2 LEU 32 HB3 -0.07 -0.02 -0.22 -0.04 1.64 1.28 1srmA2 LEU 32 HG -0.03 -0.07 -0.33 -0.04 1.64 1.17 1srmA2 LEU 32 HD13 -0.34 0.03 -0.13 -0.04 0.93 0.45 1srmA2 LEU 32 HD23 -0.27 0.00 -0.18 -0.04 0.89 0.41 1srmA2 GLN 33 H 0.06 0.36 0.04 -0.55 8.47 8.39 1srmA2 GLN 33 HA 0.01 0.17 0.85 -0.75 4.36 4.64 1srmA2 GLN 33 HB2 0.10 0.13 0.20 -0.04 2.15 2.55 1srmA2 GLN 33 HB3 0.02 0.02 0.20 -0.04 2.02 2.22 1srmA2 GLN 33 HG2 -0.01 0.11 0.07 -0.04 2.40 2.53 1srmA2 GLN 33 HG3 0.03 -0.03 -0.04 -0.04 2.39 2.31 1srmA2 GLN 33 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1srmA2 GLN 33 HE22 -0.02 -0.04 0.01 -0.04 7.69 7.59 1srmA2 ILE 34 H -0.11 0.18 0.04 -0.55 8.25 7.81 1srmA2 ILE 34 HA 0.05 -0.07 0.15 -0.75 4.18 3.55 1srmA2 ILE 34 HB -0.42 0.05 -0.08 -0.04 1.89 1.40 1srmA2 ILE 34 HG12 -0.61 0.05 0.05 -0.04 1.49 0.93 1srmA2 ILE 34 HG13 -1.09 0.02 -0.05 -0.04 1.21 0.05 1srmA2 ILE 34 HG23 -0.17 -0.02 -0.08 -0.04 0.93 0.61 1srmA2 ILE 34 HD13 0.27 -0.03 -0.14 -0.04 0.88 0.94 1srmA2 VAL 35 H 0.04 -0.05 0.07 -0.55 8.24 7.75 1srmA2 VAL 35 HA -0.04 0.21 0.91 -0.75 4.13 4.46 1srmA2 VAL 35 HB 0.08 -0.08 0.30 -0.04 2.12 2.38 1srmA2 VAL 35 HG13 0.02 -0.03 -0.05 -0.04 0.97 0.86 1srmA2 VAL 35 HG23 0.05 -0.03 -0.04 -0.04 0.95 0.89 1srmA2 ASN 36 H 0.08 -0.02 0.26 -0.55 8.53 8.30 1srmA2 ASN 36 HA -0.06 0.25 0.81 -0.75 4.76 5.01 1srmA2 ASN 36 HB2 0.08 -0.02 0.03 -0.04 2.88 2.92 1srmA2 ASN 36 HB3 0.05 -0.04 0.11 -0.04 2.79 2.88 1srmA2 ASN 36 HD21 0.04 -0.02 0.02 -0.04 7.03 7.03 1srmA2 ASN 36 HD22 0.01 0.04 0.02 -0.04 7.74 7.76 1srmA2 ASN 37 H -0.03 0.13 0.10 -0.55 8.53 8.18 1srmA2 ASN 37 HA -0.00 -0.04 0.40 -0.75 4.76 4.36 1srmA2 ASN 37 HB2 0.38 0.14 0.04 -0.04 2.88 3.40 1srmA2 ASN 37 HB3 0.46 0.00 -0.05 -0.04 2.79 3.17 1srmA2 ASN 37 HD21 0.11 0.04 -0.00 -0.04 7.03 7.13 1srmA2 ASN 37 HD22 0.13 -0.01 0.03 -0.04 7.74 7.85 1srmA2 THR 38 H -0.15 0.05 0.09 -0.55 8.28 7.72 1srmA2 THR 38 HA -0.70 0.21 0.57 -0.75 4.39 3.72 1srmA2 THR 38 HB -0.21 0.02 -0.01 -0.04 4.32 4.07 1srmA2 THR 38 HG23 -0.08 -0.01 -0.00 -0.04 1.22 1.08 1srmA2 GLU 39 H -0.03 -0.07 -0.00 -0.55 8.60 7.95 1srmA2 GLU 39 HA 0.08 0.08 0.47 -0.75 4.29 4.16 1srmA2 GLU 39 HB2 0.09 -0.08 0.07 -0.04 2.09 2.13 1srmA2 GLU 39 HB3 0.10 0.11 -0.08 -0.04 1.99 2.08 1srmA2 GLU 39 HG2 0.01 -0.06 -0.00 -0.04 2.34 2.25 1srmA2 GLU 39 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 1srmA2 GLY 40 H 0.21 0.12 0.15 -0.55 8.43 8.36 1srmA2 GLY 40 HA2 0.50 -0.00 0.32 -0.51 4.01 4.32 1srmA2 GLY 40 HA3 0.17 0.04 0.35 -0.51 4.01 4.06 1srmA2 ASP 41 H 0.05 0.06 0.08 -0.55 8.40 8.04 1srmA2 ASP 41 HA -0.00 0.10 0.56 -0.75 4.63 4.54 1srmA2 ASP 41 HB2 0.35 -0.03 0.04 -0.04 2.71 3.02 1srmA2 ASP 41 HB3 0.34 -0.02 0.08 -0.04 2.70 3.07 1srmA2 TRP 42 H 0.32 0.21 -0.02 -0.55 7.97 7.93 1srmA2 TRP 42 HA -0.25 0.17 0.64 -0.75 4.62 4.44 1srmA2 TRP 42 HB2 -0.04 -0.03 0.07 -0.04 3.23 3.18 1srmA2 TRP 42 HB3 -0.05 0.01 -0.04 -0.04 3.23 3.11 1srmA2 TRP 42 HD1 -0.04 -0.10 -0.36 -0.04 7.22 6.68 1srmA2 TRP 42 HE1 -0.08 -0.00 -0.06 -0.04 10.20 10.02 1srmA2 TRP 42 HE3 -0.08 0.02 -0.25 -0.04 7.59 7.23 1srmA2 TRP 42 HZ2 -0.15 0.00 -0.01 -0.04 7.44 7.25 1srmA2 TRP 42 HZ3 -0.33 0.07 -0.06 -0.04 7.13 6.77 1srmA2 TRP 42 HH2 -0.27 0.01 -0.01 -0.04 7.19 6.87 1srmA2 TRP 43 H -0.56 0.21 0.07 -0.55 7.97 7.13 1srmA2 TRP 43 HA 0.11 0.07 0.53 -0.75 4.62 4.57 1srmA2 TRP 43 HB2 0.01 -0.09 -0.00 -0.04 3.23 3.10 1srmA2 TRP 43 HB3 0.01 0.31 0.25 -0.04 3.23 3.76 1srmA2 TRP 43 HD1 0.04 -0.24 -0.24 -0.04 7.22 6.74 1srmA2 TRP 43 HE1 -0.01 0.22 -0.34 -0.04 10.20 10.02 1srmA2 TRP 43 HE3 -0.05 -0.08 -0.06 -0.04 7.59 7.36 1srmA2 TRP 43 HZ2 0.03 -0.05 -0.11 -0.04 7.44 7.27 1srmA2 TRP 43 HZ3 0.38 -0.02 -0.09 -0.04 7.13 7.35 1srmA2 TRP 43 HH2 0.21 0.04 -0.03 -0.04 7.19 7.37 1srmA2 LEU 44 H 0.32 0.08 0.17 -0.55 8.37 8.39 1srmA2 LEU 44 HA 0.33 0.08 0.65 -0.75 4.35 4.65 1srmA2 LEU 44 HB2 0.58 0.03 0.02 -0.04 1.64 2.22 1srmA2 LEU 44 HB3 0.23 -0.07 0.20 -0.04 1.64 1.96 1srmA2 LEU 44 HG 0.01 0.10 -0.49 -0.04 1.64 1.22 1srmA2 LEU 44 HD13 -0.38 -0.02 -0.14 -0.04 0.93 0.35 1srmA2 LEU 44 HD23 0.09 0.01 -0.07 -0.04 0.89 0.88 1srmA2 ALA 45 H 0.13 0.37 0.18 -0.55 8.40 8.53 1srmA2 ALA 45 HA 0.09 0.27 0.49 -0.75 4.34 4.44 1srmA2 ALA 45 HB3 0.04 -0.01 -0.18 -0.04 1.41 1.21 1srmA2 HIS 46 H 0.13 0.67 0.16 -0.55 8.41 8.82 1srmA2 HIS 46 HA -0.00 0.06 0.86 -0.75 4.63 4.79 1srmA2 HIS 46 HB2 -0.00 -0.01 0.03 -0.04 3.26 3.23 1srmA2 HIS 46 HB3 -0.00 0.09 0.15 -0.04 3.20 3.39 1srmA2 HIS 46 HD2 -0.00 0.03 -0.05 -0.04 6.97 6.90 1srmA2 HIS 46 HE1 0.00 -0.11 -0.05 -0.04 7.75 7.55 1srmA2 SER 47 H -0.29 0.13 0.03 -0.55 8.46 7.78 1srmA2 SER 47 HA -0.02 0.17 0.50 -0.75 4.49 4.39 1srmA2 SER 47 HB2 -0.16 -0.22 0.10 -0.04 3.95 3.63 1srmA2 SER 47 HB3 -0.04 0.05 0.04 -0.04 3.93 3.94 1srmA2 LEU 48 H 0.04 0.29 0.17 -0.55 8.37 8.33 1srmA2 LEU 48 HA 0.22 0.18 0.57 -0.75 4.35 4.56 1srmA2 LEU 48 HB2 0.05 -0.02 0.18 -0.04 1.64 1.82 1srmA2 LEU 48 HB3 0.07 0.02 0.19 -0.04 1.64 1.88 1srmA2 LEU 48 HG 0.10 0.08 0.11 -0.04 1.64 1.89 1srmA2 LEU 48 HD13 0.05 -0.00 0.02 -0.04 0.93 0.95 1srmA2 LEU 48 HD23 0.17 0.01 -0.12 -0.04 0.89 0.92 1srmA2 THR 49 H -0.04 0.02 -0.81 -0.55 8.28 6.90 1srmA2 THR 49 HA 0.02 0.27 0.87 -0.75 4.39 4.80 1srmA2 THR 49 HB -0.01 -0.07 0.13 -0.04 4.32 4.33 1srmA2 THR 49 HG23 0.01 0.04 -0.01 -0.04 1.22 1.21 1srmA2 THR 50 H -0.03 -0.01 0.11 -0.55 8.28 7.80 1srmA2 THR 50 HA 0.01 0.22 0.69 -0.75 4.39 4.55 1srmA2 THR 50 HB -0.02 -0.01 -0.06 -0.04 4.32 4.19 1srmA2 THR 50 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 1srmA2 GLY 51 H -0.10 -0.21 0.07 -0.55 8.43 7.65 1srmA2 GLY 51 HA2 0.01 0.14 0.27 -0.51 4.01 3.93 1srmA2 GLY 51 HA3 0.08 0.24 0.91 -0.51 4.01 4.73 1srmA2 GLN 52 H -0.21 -0.17 0.17 -0.55 8.47 7.72 1srmA2 GLN 52 HA -0.04 0.22 0.64 -0.75 4.36 4.42 1srmA2 GLN 52 HB2 -0.08 -0.02 0.04 -0.04 2.15 2.05 1srmA2 GLN 52 HB3 -0.04 0.05 0.15 -0.04 2.02 2.14 1srmA2 GLN 52 HG2 -0.04 0.09 -0.10 -0.04 2.40 2.31 1srmA2 GLN 52 HG3 -0.08 -0.23 0.11 -0.04 2.39 2.15 1srmA2 GLN 52 HE21 -0.02 -0.11 0.02 -0.04 6.97 6.81 1srmA2 GLN 52 HE22 -0.01 0.07 0.00 -0.04 7.69 7.71 1srmA2 THR 53 H -0.06 0.22 0.16 -0.55 8.28 8.05 1srmA2 THR 53 HA -0.06 0.17 0.74 -0.75 4.39 4.50 1srmA2 THR 53 HB -0.03 -0.00 -0.16 -0.04 4.32 4.09 1srmA2 THR 53 HG23 -0.19 -0.02 -0.19 -0.04 1.22 0.77 1srmA2 GLY 54 H -0.09 0.55 0.09 -0.55 8.43 8.44 1srmA2 GLY 54 HA2 -0.18 0.01 0.76 -0.51 4.01 4.08 1srmA2 GLY 54 HA3 0.02 0.02 0.37 -0.51 4.01 3.91 1srmA2 TYR 55 H -0.25 0.03 0.19 -0.55 8.29 7.71 1srmA2 TYR 55 HA 0.18 0.11 0.73 -0.75 4.56 4.83 1srmA2 TYR 55 HB2 0.27 -0.03 0.05 -0.04 3.06 3.31 1srmA2 TYR 55 HB3 0.27 0.14 -0.19 -0.04 2.98 3.15 1srmA2 TYR 55 HD2 0.13 -0.01 -0.04 -0.04 7.15 7.18 1srmA2 TYR 55 HE2 0.07 0.00 -0.01 -0.04 6.85 6.87 1srmA2 ILE 56 H 0.18 0.43 0.33 -0.55 8.25 8.64 1srmA2 ILE 56 HA 0.19 0.23 0.92 -0.75 4.18 4.76 1srmA2 ILE 56 HB 0.06 0.02 -0.02 -0.04 1.89 1.92 1srmA2 ILE 56 HG12 -0.02 -0.05 -0.02 -0.04 1.49 1.36 1srmA2 ILE 56 HG13 -0.12 -0.05 0.11 -0.04 1.21 1.11 1srmA2 ILE 56 HG23 0.12 0.05 -0.15 -0.04 0.93 0.91 1srmA2 ILE 56 HD13 -0.22 0.00 -0.18 -0.04 0.88 0.44 1srmA2 PRO 57 HA -1.84 0.22 0.53 -0.51 4.44 2.84 1srmA2 PRO 57 HB2 -0.80 -0.16 0.03 -0.04 2.28 1.31 1srmA2 PRO 57 HB3 -1.74 0.11 0.13 -0.04 2.02 0.49 1srmA2 PRO 57 HG2 -0.97 -0.00 0.06 -0.04 2.03 1.08 1srmA2 PRO 57 HG3 -1.06 0.09 0.06 -0.04 2.03 1.08 1srmA2 PRO 57 HD2 -0.26 0.09 0.21 -0.04 3.68 3.68 1srmA2 PRO 57 HD3 -0.78 0.28 0.20 -0.04 3.65 3.31 1srmA2 SER 58 H -1.08 0.50 0.22 -0.55 8.46 7.54 1srmA2 SER 58 HA -1.17 0.13 0.43 -0.75 4.49 3.12 1srmA2 SER 58 HB2 -0.60 0.08 0.13 -0.04 3.95 3.52 1srmA2 SER 58 HB3 -0.72 -0.13 0.13 -0.04 3.93 3.18 1srmA2 ASN 59 H -0.47 -0.01 -0.59 -0.55 8.53 6.91 1srmA2 ASN 59 HA -0.05 0.23 0.71 -0.75 4.76 4.90 1srmA2 ASN 59 HB2 -0.22 -0.06 0.02 -0.04 2.88 2.58 1srmA2 ASN 59 HB3 0.01 0.03 0.06 -0.04 2.79 2.85 1srmA2 ASN 59 HD21 -0.01 0.01 0.05 -0.04 7.03 7.04 1srmA2 ASN 59 HD22 -0.03 0.00 0.00 -0.04 7.74 7.68 1srmA2 TYR 60 H -0.06 0.38 -0.30 -0.55 8.29 7.76 1srmA2 TYR 60 HA 0.33 0.19 0.86 -0.75 4.56 5.18 1srmA2 TYR 60 HB2 0.03 0.07 0.07 -0.04 3.06 3.18 1srmA2 TYR 60 HB3 0.49 -0.04 0.11 -0.04 2.98 3.49 1srmA2 TYR 60 HD2 0.01 -0.02 -0.48 -0.04 7.15 6.62 1srmA2 TYR 60 HE2 -0.12 0.01 -0.15 -0.04 6.85 6.56 1srmA2 VAL 61 H -0.01 0.19 -0.21 -0.55 8.24 7.66 1srmA2 VAL 61 HA 0.02 0.05 1.10 -0.75 4.13 4.54 1srmA2 VAL 61 HB -0.09 -0.03 -0.06 -0.04 2.12 1.90 1srmA2 VAL 61 HG13 -0.30 0.08 -0.06 -0.04 0.97 0.64 1srmA2 VAL 61 HG23 0.35 0.05 -0.02 -0.04 0.95 1.29 1srmA2 ALA 62 H -0.02 0.42 0.33 -0.55 8.40 8.58 1srmA2 ALA 62 HA -0.08 0.09 0.64 -0.75 4.34 4.23 1srmA2 ALA 62 HB3 -0.08 0.03 -0.05 -0.04 1.41 1.26 1srmA2 PRO 63 HA -1.51 0.01 0.44 -0.51 4.44 2.88 1srmA2 PRO 63 HB2 -0.21 0.03 -0.03 -0.04 2.28 2.03 1srmA2 PRO 63 HB3 -0.35 0.01 0.11 -0.04 2.02 1.74 1srmA2 PRO 63 HG2 -0.12 0.03 0.09 -0.04 2.03 1.98 1srmA2 PRO 63 HG3 -0.12 0.02 0.09 -0.04 2.03 1.99 1srmA2 PRO 63 HD2 -0.14 0.12 0.25 -0.04 3.68 3.87 1srmA2 PRO 63 HD3 -0.15 0.13 0.20 -0.04 3.65 3.79 1srmA2 SER 64 H -0.20 0.12 0.14 -0.55 8.46 7.98 1srmA2 SER 64 HA -0.04 0.09 0.22 -0.75 4.49 4.01 1srmA2 SER 64 HB2 -0.09 -0.07 -0.49 -0.04 3.95 3.26 1srmA2 SER 64 HB3 -0.07 0.05 0.10 -0.04 3.93 3.97