============================================================================= 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 13.288 10.754 -7.321 -99.200 -91.000 TYR 6 0.840 6.504 -1.067 -1.790 -99.200 -91.000 TYR 8 0.840 16.646 -3.271 -5.269 -99.200 -91.000 PHE 18 1.000 15.805 1.271 -2.180 -99.200 -91.000 TRP 34 1.040 15.024 -1.818 -12.749 -99.200 -91.000 TRP6 34 1.020 15.206 -3.041 -10.779 -99.200 -91.000 TRP 35 1.040 14.824 5.837 -12.862 -99.200 -91.000 TRP6 35 1.020 13.299 6.773 -11.373 -99.200 -91.000 HIS 38 0.900 26.671 8.633 -2.947 -99.200 -91.000 TYR 47 0.840 23.383 -0.295 -10.351 -99.200 -91.000 TYR 52 0.840 10.354 -2.781 -4.867 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srmA18 THR 9 HA 0.11 -0.02 0.29 -0.75 4.39 4.01 1srmA18 THR 9 HB 0.05 -0.04 0.20 -0.04 4.32 4.50 1srmA18 THR 9 HG23 0.04 0.00 0.05 -0.04 1.22 1.26 1srmA18 PHE 10 H 0.32 0.14 0.16 -0.55 8.34 8.41 1srmA18 PHE 10 HA 0.01 0.02 0.65 -0.75 4.62 4.55 1srmA18 PHE 10 HB2 0.02 0.02 0.06 -0.04 3.15 3.20 1srmA18 PHE 10 HB3 0.02 -0.26 0.06 -0.04 3.06 2.84 1srmA18 PHE 10 HD2 0.15 -0.04 -0.22 -0.04 7.28 7.13 1srmA18 PHE 10 HE2 0.14 0.04 -0.07 -0.04 7.38 7.45 1srmA18 PHE 10 HZ -0.13 0.03 -0.06 -0.04 7.32 7.13 1srmA18 VAL 11 H 0.12 0.07 0.18 -0.55 8.24 8.07 1srmA18 VAL 11 HA -0.01 0.15 0.78 -0.75 4.13 4.30 1srmA18 VAL 11 HB -0.03 0.11 0.02 -0.04 2.12 2.18 1srmA18 VAL 11 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.64 1srmA18 VAL 11 HG23 -0.02 0.00 -0.23 -0.04 0.95 0.65 1srmA18 ALA 12 H -0.09 0.22 0.10 -0.55 8.40 8.09 1srmA18 ALA 12 HA -0.22 0.15 0.62 -0.75 4.34 4.14 1srmA18 ALA 12 HB3 -0.10 0.04 0.10 -0.04 1.41 1.41 1srmA18 LEU 13 H 0.04 0.25 0.07 -0.55 8.37 8.18 1srmA18 LEU 13 HA -0.14 -0.02 0.19 -0.75 4.35 3.63 1srmA18 LEU 13 HB2 0.23 -0.22 -0.30 -0.04 1.64 1.31 1srmA18 LEU 13 HB3 -0.03 -0.01 -0.08 -0.04 1.64 1.47 1srmA18 LEU 13 HG 0.02 0.03 -0.27 -0.04 1.64 1.38 1srmA18 LEU 13 HD13 0.12 0.09 -0.05 -0.04 0.93 1.06 1srmA18 LEU 13 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.69 1srmA18 TYR 14 H 0.29 0.24 -0.26 -0.55 8.29 8.00 1srmA18 TYR 14 HA -0.06 0.21 0.83 -0.75 4.56 4.79 1srmA18 TYR 14 HB2 -0.84 -0.08 -0.06 -0.04 3.06 2.04 1srmA18 TYR 14 HB3 -0.46 -0.06 0.02 -0.04 2.98 2.44 1srmA18 TYR 14 HD2 -0.03 -0.05 -0.04 -0.04 7.15 7.00 1srmA18 TYR 14 HE2 0.02 0.03 -0.02 -0.04 6.85 6.84 1srmA18 ASP 15 H 0.04 0.16 0.04 -0.55 8.40 8.09 1srmA18 ASP 15 HA 0.12 0.18 0.53 -0.75 4.63 4.71 1srmA18 ASP 15 HB2 -0.04 0.15 0.22 -0.04 2.71 3.00 1srmA18 ASP 15 HB3 0.02 -0.17 0.20 -0.04 2.70 2.71 1srmA18 TYR 16 H 0.10 0.40 -0.43 -0.55 8.29 7.81 1srmA18 TYR 16 HA 0.13 -0.09 0.26 -0.75 4.56 4.10 1srmA18 TYR 16 HB2 0.18 -0.02 0.09 -0.04 3.06 3.26 1srmA18 TYR 16 HB3 -1.90 -0.06 0.14 -0.04 2.98 1.12 1srmA18 TYR 16 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 1srmA18 TYR 16 HE2 0.20 0.03 -0.06 -0.04 6.85 6.99 1srmA18 GLU 17 H -0.02 0.04 0.06 -0.55 8.60 8.14 1srmA18 GLU 17 HA -0.42 0.18 0.95 -0.75 4.29 4.26 1srmA18 GLU 17 HB2 -0.14 0.15 0.04 -0.04 2.09 2.10 1srmA18 GLU 17 HB3 -0.09 -0.10 0.21 -0.04 1.99 1.97 1srmA18 GLU 17 HG2 -0.15 0.18 -0.09 -0.04 2.34 2.24 1srmA18 GLU 17 HG3 -0.12 -0.01 0.03 -0.04 2.34 2.20 1srmA18 SER 18 H -0.93 0.20 -0.10 -0.55 8.46 7.09 1srmA18 SER 18 HA -0.02 -0.00 0.41 -0.75 4.49 4.13 1srmA18 SER 18 HB2 -0.34 0.08 0.05 -0.04 3.95 3.69 1srmA18 SER 18 HB3 -0.10 0.22 -0.00 -0.04 3.93 4.01 1srmA18 ARG 19 H -0.00 0.02 0.20 -0.55 8.46 8.13 1srmA18 ARG 19 HA -0.04 0.22 0.67 -0.75 4.34 4.44 1srmA18 ARG 19 HB2 -0.01 -0.07 0.09 -0.04 1.90 1.88 1srmA18 ARG 19 HB3 -0.01 0.02 0.09 -0.04 1.80 1.85 1srmA18 ARG 19 HG2 -0.01 0.10 -0.08 -0.04 1.67 1.65 1srmA18 ARG 19 HG3 0.01 -0.04 0.06 -0.04 1.67 1.67 1srmA18 ARG 19 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 1srmA18 ARG 19 HD3 -0.01 0.00 0.03 -0.04 3.22 3.21 1srmA18 THR 20 H -0.02 -0.07 0.05 -0.55 8.28 7.68 1srmA18 THR 20 HA -0.02 0.23 0.77 -0.75 4.39 4.61 1srmA18 THR 20 HB -0.01 -0.20 0.04 -0.04 4.32 4.10 1srmA18 THR 20 HG23 -0.01 0.04 0.04 -0.04 1.22 1.25 1srmA18 GLU 21 H -0.02 0.16 0.11 -0.55 8.60 8.30 1srmA18 GLU 21 HA -0.05 0.26 0.55 -0.75 4.29 4.31 1srmA18 GLU 21 HB2 -0.03 0.02 0.06 -0.04 2.09 2.09 1srmA18 GLU 21 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.94 1srmA18 GLU 21 HG2 -0.03 0.07 0.11 -0.04 2.34 2.45 1srmA18 GLU 21 HG3 -0.03 -0.00 0.03 -0.04 2.34 2.30 1srmA18 THR 22 H -0.03 -0.08 -0.53 -0.55 8.28 7.10 1srmA18 THR 22 HA -0.03 0.11 0.46 -0.75 4.39 4.17 1srmA18 THR 22 HB 0.01 -0.06 0.05 -0.04 4.32 4.27 1srmA18 THR 22 HG23 0.06 0.00 -0.07 -0.04 1.22 1.17 1srmA18 ASP 23 H -0.05 0.03 -0.11 -0.55 8.40 7.72 1srmA18 ASP 23 HA -0.39 0.01 0.84 -0.75 4.63 4.32 1srmA18 ASP 23 HB2 0.21 0.01 0.03 -0.04 2.71 2.92 1srmA18 ASP 23 HB3 0.19 0.19 0.16 -0.04 2.70 3.20 1srmA18 LEU 24 H -0.02 -0.11 0.20 -0.55 8.37 7.89 1srmA18 LEU 24 HA -0.03 0.14 0.49 -0.75 4.35 4.19 1srmA18 LEU 24 HB2 0.09 -0.10 -0.11 -0.04 1.64 1.49 1srmA18 LEU 24 HB3 0.06 0.01 -0.12 -0.04 1.64 1.55 1srmA18 LEU 24 HG 0.04 -0.01 -0.43 -0.04 1.64 1.20 1srmA18 LEU 24 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 1srmA18 LEU 24 HD23 -0.04 -0.04 -0.07 -0.04 0.89 0.69 1srmA18 SER 25 H -0.05 0.13 0.11 -0.55 8.46 8.10 1srmA18 SER 25 HA -0.40 0.20 0.94 -0.75 4.49 4.48 1srmA18 SER 25 HB2 -0.15 -0.10 0.15 -0.04 3.95 3.81 1srmA18 SER 25 HB3 -0.20 0.06 0.03 -0.04 3.93 3.78 1srmA18 PHE 26 H -0.99 0.17 0.08 -0.55 8.34 7.04 1srmA18 PHE 26 HA 0.03 0.16 0.82 -0.75 4.62 4.88 1srmA18 PHE 26 HB2 0.06 -0.04 0.13 -0.04 3.15 3.26 1srmA18 PHE 26 HB3 0.07 -0.02 -0.08 -0.04 3.06 2.98 1srmA18 PHE 26 HD2 0.12 0.05 -0.25 -0.04 7.28 7.16 1srmA18 PHE 26 HE2 0.17 0.09 0.03 -0.04 7.38 7.64 1srmA18 PHE 26 HZ 0.11 -0.08 -0.01 -0.04 7.32 7.30 1srmA18 LYS 27 H 0.27 0.12 0.17 -0.55 8.42 8.41 1srmA18 LYS 27 HA 0.13 0.14 0.82 -0.75 4.32 4.65 1srmA18 LYS 27 HB2 0.07 -0.04 -0.08 -0.04 1.87 1.77 1srmA18 LYS 27 HB3 0.05 0.04 -0.04 -0.04 1.79 1.80 1srmA18 LYS 27 HG2 0.02 0.26 -0.41 -0.04 1.46 1.29 1srmA18 LYS 27 HG3 0.02 -0.01 -0.16 -0.04 1.46 1.27 1srmA18 LYS 27 HD2 0.01 -0.03 0.02 -0.04 1.69 1.66 1srmA18 LYS 27 HD3 -0.00 0.03 0.04 -0.04 1.68 1.71 1srmA18 LYS 27 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1srmA18 LYS 27 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.89 1srmA18 LYS 28 H 0.05 0.09 -0.02 -0.55 8.42 7.99 1srmA18 LYS 28 HA 0.02 0.38 0.41 -0.75 4.32 4.37 1srmA18 LYS 28 HB2 -0.07 0.15 0.02 -0.04 1.87 1.92 1srmA18 LYS 28 HB3 -0.02 -0.10 0.17 -0.04 1.79 1.79 1srmA18 LYS 28 HG2 -0.03 -0.04 -0.24 -0.04 1.46 1.10 1srmA18 LYS 28 HG3 -0.08 0.07 -0.10 -0.04 1.46 1.31 1srmA18 LYS 28 HD2 -0.13 0.07 0.02 -0.04 1.69 1.61 1srmA18 LYS 28 HD3 -0.07 -0.06 0.04 -0.04 1.68 1.55 1srmA18 LYS 28 HE2 -0.04 0.00 -0.07 -0.04 2.99 2.84 1srmA18 LYS 28 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1srmA18 GLY 29 H 0.01 0.17 0.31 -0.55 8.43 8.37 1srmA18 GLY 29 HA2 -0.01 0.01 0.27 -0.51 4.01 3.77 1srmA18 GLY 29 HA3 0.00 0.19 0.84 -0.51 4.01 4.53 1srmA18 GLU 30 H 0.04 0.38 0.19 -0.55 8.60 8.66 1srmA18 GLU 30 HA 0.03 0.11 0.73 -0.75 4.29 4.39 1srmA18 GLU 30 HB2 0.11 0.01 0.22 -0.04 2.09 2.39 1srmA18 GLU 30 HB3 0.08 0.02 0.01 -0.04 1.99 2.05 1srmA18 GLU 30 HG2 0.04 -0.00 0.10 -0.04 2.34 2.44 1srmA18 GLU 30 HG3 0.05 0.05 -0.01 -0.04 2.34 2.39 1srmA18 ARG 31 H 0.01 0.10 0.20 -0.55 8.46 8.22 1srmA18 ARG 31 HA 0.00 0.17 0.59 -0.75 4.34 4.35 1srmA18 ARG 31 HB2 0.00 -0.03 0.18 -0.04 1.90 2.01 1srmA18 ARG 31 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.71 1srmA18 ARG 31 HG2 0.01 0.01 0.03 -0.04 1.67 1.67 1srmA18 ARG 31 HG3 0.01 0.08 0.04 -0.04 1.67 1.76 1srmA18 ARG 31 HD2 0.01 0.05 -0.04 -0.04 3.22 3.19 1srmA18 ARG 31 HD3 0.01 -0.03 0.04 -0.04 3.22 3.19 1srmA18 LEU 32 H 0.01 0.28 0.16 -0.55 8.37 8.27 1srmA18 LEU 32 HA -0.02 0.05 0.67 -0.75 4.35 4.30 1srmA18 LEU 32 HB2 -0.08 0.01 -0.18 -0.04 1.64 1.34 1srmA18 LEU 32 HB3 -0.04 -0.03 -0.23 -0.04 1.64 1.30 1srmA18 LEU 32 HG 0.00 0.13 0.05 -0.04 1.64 1.78 1srmA18 LEU 32 HD13 -0.06 0.00 -0.25 -0.04 0.93 0.58 1srmA18 LEU 32 HD23 0.08 -0.02 -0.25 -0.04 0.89 0.66 1srmA18 GLN 33 H -0.01 0.51 0.19 -0.55 8.47 8.61 1srmA18 GLN 33 HA 0.02 0.14 0.78 -0.75 4.36 4.55 1srmA18 GLN 33 HB2 0.05 -0.04 0.12 -0.04 2.15 2.23 1srmA18 GLN 33 HB3 0.10 -0.01 0.24 -0.04 2.02 2.31 1srmA18 GLN 33 HG2 0.07 -0.03 -0.00 -0.04 2.40 2.39 1srmA18 GLN 33 HG3 0.03 0.22 -0.10 -0.04 2.39 2.50 1srmA18 GLN 33 HE21 0.05 -0.02 0.00 -0.04 6.97 6.96 1srmA18 GLN 33 HE22 0.04 -0.00 0.01 -0.04 7.69 7.69 1srmA18 ILE 34 H -0.07 0.20 0.19 -0.55 8.25 8.03 1srmA18 ILE 34 HA -0.06 -0.03 0.44 -0.75 4.18 3.78 1srmA18 ILE 34 HB -0.46 0.06 0.00 -0.04 1.89 1.45 1srmA18 ILE 34 HG12 -0.25 0.01 0.07 -0.04 1.49 1.28 1srmA18 ILE 34 HG13 -1.76 0.00 -0.01 -0.04 1.21 -0.61 1srmA18 ILE 34 HG23 -0.31 -0.02 -0.06 -0.04 0.93 0.49 1srmA18 ILE 34 HD13 -0.11 -0.01 -0.12 -0.04 0.88 0.60 1srmA18 VAL 35 H -0.01 0.33 0.33 -0.55 8.24 8.34 1srmA18 VAL 35 HA -0.02 0.18 0.85 -0.75 4.13 4.39 1srmA18 VAL 35 HB 0.04 0.01 0.27 -0.04 2.12 2.40 1srmA18 VAL 35 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 1srmA18 VAL 35 HG23 0.06 -0.00 -0.22 -0.04 0.95 0.75 1srmA18 ASN 36 H -0.02 0.08 0.24 -0.55 8.53 8.29 1srmA18 ASN 36 HA -0.16 0.29 0.82 -0.75 4.76 4.96 1srmA18 ASN 36 HB2 -0.03 -0.05 0.06 -0.04 2.88 2.81 1srmA18 ASN 36 HB3 -0.11 -0.12 0.11 -0.04 2.79 2.62 1srmA18 ASN 36 HD21 -0.02 -0.05 -0.09 -0.04 7.03 6.82 1srmA18 ASN 36 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.66 1srmA18 ASN 37 H -0.35 0.14 -0.02 -0.55 8.53 7.75 1srmA18 ASN 37 HA -2.48 -0.07 0.34 -0.75 4.76 1.79 1srmA18 ASN 37 HB2 -2.05 0.02 0.04 -0.04 2.88 0.85 1srmA18 ASN 37 HB3 -1.52 0.22 0.14 -0.04 2.79 1.58 1srmA18 ASN 37 HD21 -0.26 0.01 -0.03 -0.04 7.03 6.71 1srmA18 ASN 37 HD22 -0.14 0.01 -0.05 -0.04 7.74 7.52 1srmA18 THR 38 H -0.29 0.04 0.03 -0.55 8.28 7.51 1srmA18 THR 38 HA -0.12 0.20 0.71 -0.75 4.39 4.43 1srmA18 THR 38 HB -0.04 0.03 0.10 -0.04 4.32 4.38 1srmA18 THR 38 HG23 0.11 0.05 0.12 -0.04 1.22 1.46 1srmA18 GLU 39 H 0.14 0.05 0.11 -0.55 8.60 8.35 1srmA18 GLU 39 HA 0.14 0.21 0.65 -0.75 4.29 4.53 1srmA18 GLU 39 HB2 0.13 0.02 -0.11 -0.04 2.09 2.08 1srmA18 GLU 39 HB3 0.09 0.04 0.07 -0.04 1.99 2.15 1srmA18 GLU 39 HG2 0.06 0.06 -0.00 -0.04 2.34 2.42 1srmA18 GLU 39 HG3 0.06 -0.07 -0.05 -0.04 2.34 2.23 1srmA18 GLY 40 H 0.16 0.16 0.09 -0.55 8.43 8.29 1srmA18 GLY 40 HA2 0.19 0.03 0.33 -0.51 4.01 4.05 1srmA18 GLY 40 HA3 0.05 0.05 0.37 -0.51 4.01 3.98 1srmA18 ASP 41 H -0.02 0.15 0.23 -0.55 8.40 8.22 1srmA18 ASP 41 HA 0.03 0.19 0.81 -0.75 4.63 4.91 1srmA18 ASP 41 HB2 0.27 -0.04 0.11 -0.04 2.71 3.01 1srmA18 ASP 41 HB3 0.30 0.01 0.12 -0.04 2.70 3.08 1srmA18 TRP 42 H 0.24 0.18 0.01 -0.55 7.97 7.85 1srmA18 TRP 42 HA -0.39 0.20 0.77 -0.75 4.62 4.46 1srmA18 TRP 42 HB2 -0.07 -0.02 0.10 -0.04 3.23 3.20 1srmA18 TRP 42 HB3 -0.07 0.04 -0.09 -0.04 3.23 3.06 1srmA18 TRP 42 HD1 -0.10 -0.12 -0.33 -0.04 7.22 6.63 1srmA18 TRP 42 HE1 -0.12 0.04 -0.07 -0.04 10.20 10.00 1srmA18 TRP 42 HE3 -0.14 0.03 -0.24 -0.04 7.59 7.20 1srmA18 TRP 42 HZ2 -0.15 0.02 -0.02 -0.04 7.44 7.26 1srmA18 TRP 42 HZ3 -0.46 0.05 -0.06 -0.04 7.13 6.63 1srmA18 TRP 42 HH2 -0.10 0.01 -0.02 -0.04 7.19 7.04 1srmA18 TRP 43 H -0.68 0.23 0.01 -0.55 7.97 6.97 1srmA18 TRP 43 HA 0.02 0.03 0.52 -0.75 4.62 4.43 1srmA18 TRP 43 HB2 -0.08 0.05 -0.01 -0.04 3.23 3.14 1srmA18 TRP 43 HB3 -0.05 0.07 -0.10 -0.04 3.23 3.11 1srmA18 TRP 43 HD1 0.02 -0.04 -0.23 -0.04 7.22 6.93 1srmA18 TRP 43 HE1 -0.00 0.37 -0.17 -0.04 10.20 10.36 1srmA18 TRP 43 HE3 -0.20 0.01 -0.02 -0.04 7.59 7.33 1srmA18 TRP 43 HZ2 0.02 0.02 -0.24 -0.04 7.44 7.20 1srmA18 TRP 43 HZ3 0.29 -0.03 -0.08 -0.04 7.13 7.26 1srmA18 TRP 43 HH2 0.17 0.06 -0.06 -0.04 7.19 7.32 1srmA18 LEU 44 H 0.19 0.06 0.20 -0.55 8.37 8.26 1srmA18 LEU 44 HA 0.32 0.07 0.71 -0.75 4.35 4.69 1srmA18 LEU 44 HB2 0.05 0.02 0.07 -0.04 1.64 1.73 1srmA18 LEU 44 HB3 0.10 -0.05 0.15 -0.04 1.64 1.79 1srmA18 LEU 44 HG 0.31 0.06 -0.01 -0.04 1.64 1.96 1srmA18 LEU 44 HD13 0.25 -0.01 -0.04 -0.04 0.93 1.09 1srmA18 LEU 44 HD23 0.12 0.01 -0.15 -0.04 0.89 0.82 1srmA18 ALA 45 H 0.25 0.40 0.23 -0.55 8.40 8.72 1srmA18 ALA 45 HA 0.09 0.20 0.93 -0.75 4.34 4.81 1srmA18 ALA 45 HB3 0.07 -0.02 -0.15 -0.04 1.41 1.27 1srmA18 HIS 46 H 0.10 0.41 0.10 -0.55 8.41 8.48 1srmA18 HIS 46 HA 0.07 0.10 0.88 -0.75 4.63 4.92 1srmA18 HIS 46 HB2 0.05 0.01 -0.15 -0.04 3.26 3.14 1srmA18 HIS 46 HB3 0.03 0.04 0.05 -0.04 3.20 3.29 1srmA18 HIS 46 HD2 0.04 -0.04 -0.40 -0.04 6.97 6.52 1srmA18 HIS 46 HE1 0.02 -0.01 -0.09 -0.04 7.75 7.63 1srmA18 SER 47 H -0.08 0.54 0.15 -0.55 8.46 8.53 1srmA18 SER 47 HA -0.12 0.05 0.62 -0.75 4.49 4.29 1srmA18 SER 47 HB2 -0.06 -0.01 0.21 -0.04 3.95 4.05 1srmA18 SER 47 HB3 -0.05 -0.11 0.06 -0.04 3.93 3.80 1srmA18 LEU 48 H -0.13 0.15 0.19 -0.55 8.37 8.04 1srmA18 LEU 48 HA -0.17 0.19 0.49 -0.75 4.35 4.11 1srmA18 LEU 48 HB2 -0.03 -0.03 0.03 -0.04 1.64 1.57 1srmA18 LEU 48 HB3 -0.01 0.06 0.01 -0.04 1.64 1.66 1srmA18 LEU 48 HG -0.08 -0.08 0.09 -0.04 1.64 1.53 1srmA18 LEU 48 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 1srmA18 LEU 48 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 1srmA18 THR 49 H -0.05 0.00 0.01 -0.55 8.28 7.70 1srmA18 THR 49 HA -0.01 0.08 0.33 -0.75 4.39 4.03 1srmA18 THR 49 HB -0.00 -0.02 0.08 -0.04 4.32 4.34 1srmA18 THR 49 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 1srmA18 THR 50 H -0.01 -0.04 -0.12 -0.55 8.28 7.55 1srmA18 THR 50 HA 0.01 0.16 0.60 -0.75 4.39 4.41 1srmA18 THR 50 HB 0.01 -0.17 0.11 -0.04 4.32 4.23 1srmA18 THR 50 HG23 0.02 0.02 -0.09 -0.04 1.22 1.13 1srmA18 GLY 51 H -0.03 -0.14 -0.08 -0.55 8.43 7.64 1srmA18 GLY 51 HA2 0.08 0.24 0.29 -0.51 4.01 4.11 1srmA18 GLY 51 HA3 0.12 0.20 0.87 -0.51 4.01 4.69 1srmA18 GLN 52 H 0.03 -0.17 0.11 -0.55 8.47 7.90 1srmA18 GLN 52 HA 0.10 0.16 0.73 -0.75 4.36 4.59 1srmA18 GLN 52 HB2 0.04 -0.11 0.11 -0.04 2.15 2.14 1srmA18 GLN 52 HB3 0.04 0.14 0.00 -0.04 2.02 2.16 1srmA18 GLN 52 HG2 0.04 0.06 -0.02 -0.04 2.40 2.44 1srmA18 GLN 52 HG3 0.03 -0.04 -0.09 -0.04 2.39 2.25 1srmA18 GLN 52 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 1srmA18 GLN 52 HE22 0.00 0.02 -0.01 -0.04 7.69 7.67 1srmA18 THR 53 H 0.10 0.14 0.21 -0.55 8.28 8.17 1srmA18 THR 53 HA 0.21 0.10 0.81 -0.75 4.39 4.75 1srmA18 THR 53 HB 0.10 -0.02 0.17 -0.04 4.32 4.53 1srmA18 THR 53 HG23 0.17 -0.00 -0.10 -0.04 1.22 1.25 1srmA18 GLY 54 H 0.15 0.52 0.23 -0.55 8.43 8.78 1srmA18 GLY 54 HA2 -0.25 0.13 0.63 -0.51 4.01 4.01 1srmA18 GLY 54 HA3 0.04 -0.03 0.34 -0.51 4.01 3.85 1srmA18 TYR 55 H -0.62 0.11 0.19 -0.55 8.29 7.42 1srmA18 TYR 55 HA 0.16 0.03 0.73 -0.75 4.56 4.72 1srmA18 TYR 55 HB2 0.25 -0.03 -0.04 -0.04 3.06 3.20 1srmA18 TYR 55 HB3 0.20 0.12 -0.14 -0.04 2.98 3.12 1srmA18 TYR 55 HD2 0.10 -0.03 -0.11 -0.04 7.15 7.06 1srmA18 TYR 55 HE2 0.05 0.00 -0.07 -0.04 6.85 6.80 1srmA18 ILE 56 H 0.19 0.53 0.23 -0.55 8.25 8.65 1srmA18 ILE 56 HA 0.12 0.22 0.92 -0.75 4.18 4.69 1srmA18 ILE 56 HB 0.14 0.02 -0.05 -0.04 1.89 1.97 1srmA18 ILE 56 HG12 -0.23 0.07 -0.30 -0.04 1.49 0.99 1srmA18 ILE 56 HG13 -0.12 -0.05 -0.14 -0.04 1.21 0.86 1srmA18 ILE 56 HG23 0.25 -0.01 -0.23 -0.04 0.93 0.90 1srmA18 ILE 56 HD13 0.09 -0.02 -0.03 -0.04 0.88 0.88 1srmA18 PRO 57 HA -1.79 0.17 0.51 -0.51 4.44 2.83 1srmA18 PRO 57 HB2 -1.15 -0.21 0.02 -0.04 2.28 0.90 1srmA18 PRO 57 HB3 -2.40 0.10 0.12 -0.04 2.02 -0.20 1srmA18 PRO 57 HG2 -0.57 -0.00 0.05 -0.04 2.03 1.47 1srmA18 PRO 57 HG3 -1.27 0.08 0.04 -0.04 2.03 0.84 1srmA18 PRO 57 HD2 -0.12 0.11 0.19 -0.04 3.68 3.82 1srmA18 PRO 57 HD3 -1.25 0.28 0.16 -0.04 3.65 2.81 1srmA18 SER 58 H -1.14 0.55 0.29 -0.55 8.46 7.61 1srmA18 SER 58 HA -0.96 0.13 0.49 -0.75 4.49 3.40 1srmA18 SER 58 HB2 -0.35 0.05 0.01 -0.04 3.95 3.61 1srmA18 SER 58 HB3 -1.18 -0.04 0.05 -0.04 3.93 2.71 1srmA18 ASN 59 H -0.66 0.01 -0.23 -0.55 8.53 7.11 1srmA18 ASN 59 HA -0.11 0.22 0.65 -0.75 4.76 4.77 1srmA18 ASN 59 HB2 -0.39 -0.04 0.06 -0.04 2.88 2.47 1srmA18 ASN 59 HB3 -0.51 0.00 -0.07 -0.04 2.79 2.17 1srmA18 ASN 59 HD21 0.10 0.00 0.07 -0.04 7.03 7.16 1srmA18 ASN 59 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 1srmA18 TYR 60 H -0.26 0.08 -0.40 -0.55 8.29 7.16 1srmA18 TYR 60 HA 0.35 0.21 0.78 -0.75 4.56 5.14 1srmA18 TYR 60 HB2 0.13 0.06 0.03 -0.04 3.06 3.24 1srmA18 TYR 60 HB3 0.43 -0.03 0.12 -0.04 2.98 3.45 1srmA18 TYR 60 HD2 0.12 0.15 -0.42 -0.04 7.15 6.96 1srmA18 TYR 60 HE2 -0.11 0.03 -0.10 -0.04 6.85 6.63 1srmA18 VAL 61 H -0.01 0.24 -0.46 -0.55 8.24 7.46 1srmA18 VAL 61 HA 0.01 0.24 0.92 -0.75 4.13 4.54 1srmA18 VAL 61 HB -0.14 0.01 -0.26 -0.04 2.12 1.70 1srmA18 VAL 61 HG13 -0.16 0.03 -0.16 -0.04 0.97 0.64 1srmA18 VAL 61 HG23 0.18 -0.00 -0.09 -0.04 0.95 0.99 1srmA18 ALA 62 H 0.18 -0.06 0.17 -0.55 8.40 8.14 1srmA18 ALA 62 HA 0.09 0.06 0.40 -0.75 4.34 4.14 1srmA18 ALA 62 HB3 -0.00 0.02 -0.16 -0.04 1.41 1.23 1srmA18 PRO 63 HA -0.82 0.04 0.45 -0.51 4.44 3.61 1srmA18 PRO 63 HB2 -0.30 0.04 0.07 -0.04 2.28 2.05 1srmA18 PRO 63 HB3 -0.71 0.06 0.07 -0.04 2.02 1.40 1srmA18 PRO 63 HG2 -0.22 0.05 0.11 -0.04 2.03 1.92 1srmA18 PRO 63 HG3 -0.50 0.04 0.08 -0.04 2.03 1.61 1srmA18 PRO 63 HD2 -0.14 0.15 0.21 -0.04 3.68 3.87 1srmA18 PRO 63 HD3 -0.25 0.10 0.17 -0.04 3.65 3.63 1srmA18 SER 64 H -0.15 0.26 0.20 -0.55 8.46 8.23 1srmA18 SER 64 HA -0.08 0.06 0.24 -0.75 4.49 3.96 1srmA18 SER 64 HB2 -0.05 -0.04 -0.03 -0.04 3.95 3.79 1srmA18 SER 64 HB3 -0.07 0.08 0.02 -0.04 3.93 3.92