============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 5 1.000 117.460 148.451 86.480 -99.200 -91.000 TYR 9 0.840 114.014 145.232 87.879 -99.200 -91.000 HIS 28 0.900 134.787 153.149 75.554 -99.200 -91.000 TRP 46 1.040 130.608 151.614 69.744 -99.200 -91.000 TRP6 46 1.020 130.407 152.022 72.063 -99.200 -91.000 TYR 50 0.840 139.862 166.220 68.247 -99.200 -91.000 TYR 53 0.840 136.167 156.280 62.235 -99.200 -91.000 PHE 55 1.000 134.286 153.334 66.220 -99.200 -91.000 TYR 60 0.840 125.127 145.728 75.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yi2Z1 ARG 10 HA -0.06 0.08 0.15 -0.75 4.34 3.74 1yi2Z1 ARG 10 HB2 -0.03 -0.11 0.21 -0.04 1.90 1.93 1yi2Z1 ARG 10 HB3 -0.02 0.11 0.10 -0.04 1.80 1.94 1yi2Z1 ARG 10 HG2 -0.02 0.08 0.04 -0.04 1.67 1.72 1yi2Z1 ARG 10 HG3 -0.03 -0.18 0.02 -0.04 1.67 1.44 1yi2Z1 ARG 10 HD2 -0.00 -0.02 0.08 -0.04 3.22 3.23 1yi2Z1 ARG 10 HD3 -0.00 0.07 0.03 -0.04 3.22 3.27 1yi2Z1 SER 11 H -0.05 0.16 0.11 -0.55 8.46 8.13 1yi2Z1 SER 11 HA -0.43 0.13 0.54 -0.75 4.49 3.98 1yi2Z1 SER 11 HB2 0.04 0.03 0.12 -0.04 3.95 4.10 1yi2Z1 SER 11 HB3 0.19 -0.02 0.23 -0.04 3.93 4.28 1yi2Z1 GLY 12 H -0.08 0.24 -0.60 -0.55 8.43 7.45 1yi2Z1 GLY 12 HA2 0.01 0.08 0.39 -0.51 4.01 3.98 1yi2Z1 GLY 12 HA3 -0.02 0.08 0.25 -0.51 4.01 3.81 1yi2Z1 ARG 13 H -0.17 0.28 -0.30 -0.55 8.46 7.72 1yi2Z1 ARG 13 HA -0.01 0.08 0.43 -0.75 4.34 4.07 1yi2Z1 ARG 13 HB2 -0.05 -0.01 0.08 -0.04 1.90 1.88 1yi2Z1 ARG 13 HB3 -0.10 0.03 0.08 -0.04 1.80 1.77 1yi2Z1 ARG 13 HG2 -0.47 0.13 0.06 -0.04 1.67 1.35 1yi2Z1 ARG 13 HG3 -0.63 -0.01 -0.23 -0.04 1.67 0.77 1yi2Z1 ARG 13 HD2 -0.14 -0.04 -0.05 -0.04 3.22 2.94 1yi2Z1 ARG 13 HD3 -0.13 -0.01 0.00 -0.04 3.22 3.05 1yi2Z1 PHE 14 H 0.00 0.40 -0.52 -0.55 8.34 7.68 1yi2Z1 PHE 14 HA 0.15 0.07 0.54 -0.75 4.62 4.63 1yi2Z1 PHE 14 HB2 0.12 0.29 0.13 -0.04 3.15 3.64 1yi2Z1 PHE 14 HB3 0.28 -0.02 0.07 -0.04 3.06 3.35 1yi2Z1 PHE 14 HD2 0.15 0.03 -0.06 -0.04 7.28 7.36 1yi2Z1 PHE 14 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.23 1yi2Z1 PHE 14 HZ -0.10 0.00 -0.05 -0.04 7.32 7.13 1yi2Z1 GLY 15 H 0.10 0.37 -0.37 -0.55 8.43 7.99 1yi2Z1 GLY 15 HA2 0.04 0.07 0.31 -0.51 4.01 3.92 1yi2Z1 GLY 15 HA3 0.04 -0.03 0.36 -0.51 4.01 3.86 1yi2Z1 ALA 16 H -0.02 0.10 0.17 -0.55 8.40 8.11 1yi2Z1 ALA 16 HA -0.00 0.16 0.63 -0.75 4.34 4.37 1yi2Z1 ALA 16 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.47 1yi2Z1 ARG 17 H -0.10 0.55 -0.39 -0.55 8.46 7.96 1yi2Z1 ARG 17 HA -0.28 0.09 0.78 -0.75 4.34 4.18 1yi2Z1 ARG 17 HB2 -0.77 0.23 0.09 -0.04 1.90 1.41 1yi2Z1 ARG 17 HB3 -1.41 -0.09 0.08 -0.04 1.80 0.33 1yi2Z1 ARG 17 HG2 -0.27 -0.04 -0.03 -0.04 1.67 1.29 1yi2Z1 ARG 17 HG3 -0.19 -0.03 -0.00 -0.04 1.67 1.40 1yi2Z1 ARG 17 HD2 -0.39 -0.03 0.01 -0.04 3.22 2.76 1yi2Z1 ARG 17 HD3 -0.14 -0.02 -0.01 -0.04 3.22 3.01 1yi2Z1 TYR 18 H -0.41 0.13 0.13 -0.55 8.29 7.59 1yi2Z1 TYR 18 HA -0.08 -0.00 0.39 -0.75 4.56 4.12 1yi2Z1 TYR 18 HB2 -0.15 0.23 0.14 -0.04 3.06 3.23 1yi2Z1 TYR 18 HB3 -0.16 -0.08 0.09 -0.04 2.98 2.79 1yi2Z1 TYR 18 HD2 -0.40 0.05 -0.06 -0.04 7.15 6.70 1yi2Z1 TYR 18 HE2 -0.32 0.02 -0.01 -0.04 6.85 6.50 1yi2Z1 GLY 19 H 0.01 0.26 -0.52 -0.55 8.43 7.62 1yi2Z1 GLY 19 HA2 0.02 0.05 0.29 -0.51 4.01 3.85 1yi2Z1 GLY 19 HA3 0.03 0.12 0.63 -0.51 4.01 4.27 1yi2Z1 ARG 20 H 0.02 0.14 0.12 -0.55 8.46 8.19 1yi2Z1 ARG 20 HA 0.04 0.13 0.33 -0.75 4.34 4.09 1yi2Z1 ARG 20 HB2 0.02 -0.10 0.22 -0.04 1.90 1.99 1yi2Z1 ARG 20 HB3 0.02 0.06 0.01 -0.04 1.80 1.85 1yi2Z1 ARG 20 HG2 0.02 0.05 0.03 -0.04 1.67 1.73 1yi2Z1 ARG 20 HG3 0.02 -0.01 0.10 -0.04 1.67 1.73 1yi2Z1 ARG 20 HD2 0.01 -0.01 0.05 -0.04 3.22 3.22 1yi2Z1 ARG 20 HD3 0.01 0.02 0.01 -0.04 3.22 3.23 1yi2Z1 VAL 21 H 0.02 0.14 0.06 -0.55 8.24 7.91 1yi2Z1 VAL 21 HA 0.02 0.05 0.35 -0.75 4.13 3.80 1yi2Z1 VAL 21 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 1yi2Z1 VAL 21 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 1yi2Z1 VAL 21 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 1yi2Z1 SER 22 H 0.03 0.12 -0.38 -0.55 8.46 7.68 1yi2Z1 SER 22 HA 0.01 0.03 0.38 -0.75 4.49 4.16 1yi2Z1 SER 22 HB2 0.04 0.17 -0.03 -0.04 3.95 4.10 1yi2Z1 SER 22 HB3 -0.04 0.01 -0.04 -0.04 3.93 3.82 1yi2Z1 ARG 23 H 0.11 0.50 0.00 -0.55 8.46 8.51 1yi2Z1 ARG 23 HA 0.24 0.03 0.54 -0.75 4.34 4.40 1yi2Z1 ARG 23 HB2 0.28 -0.10 0.17 -0.04 1.90 2.22 1yi2Z1 ARG 23 HB3 0.46 0.04 0.12 -0.04 1.80 2.38 1yi2Z1 ARG 23 HG2 0.14 0.37 0.10 -0.04 1.67 2.24 1yi2Z1 ARG 23 HG3 0.11 -0.07 -0.07 -0.04 1.67 1.60 1yi2Z1 ARG 23 HD2 0.18 -0.05 -0.02 -0.04 3.22 3.29 1yi2Z1 ARG 23 HD3 0.24 0.18 0.01 -0.04 3.22 3.61 1yi2Z1 ARG 24 H 0.06 0.59 -0.38 -0.55 8.46 8.18 1yi2Z1 ARG 24 HA 0.04 0.05 0.56 -0.75 4.34 4.23 1yi2Z1 ARG 24 HB2 0.03 -0.03 -0.03 -0.04 1.90 1.83 1yi2Z1 ARG 24 HB3 0.03 0.08 0.03 -0.04 1.80 1.90 1yi2Z1 ARG 24 HG2 0.02 -0.01 -0.26 -0.04 1.67 1.37 1yi2Z1 ARG 24 HG3 0.02 -0.01 0.00 -0.04 1.67 1.64 1yi2Z1 ARG 24 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 1yi2Z1 ARG 24 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 1yi2Z1 ARG 25 H 0.03 0.69 0.07 -0.55 8.46 8.69 1yi2Z1 ARG 25 HA 0.00 0.00 0.48 -0.75 4.34 4.07 1yi2Z1 ARG 25 HB2 0.00 0.18 0.18 -0.04 1.90 2.22 1yi2Z1 ARG 25 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.75 1yi2Z1 ARG 25 HG2 0.00 -0.05 0.06 -0.04 1.67 1.64 1yi2Z1 ARG 25 HG3 0.01 0.07 0.12 -0.04 1.67 1.83 1yi2Z1 ARG 25 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1yi2Z1 ARG 25 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.17 1yi2Z1 VAL 26 H 0.04 0.31 -0.33 -0.55 8.24 7.71 1yi2Z1 VAL 26 HA -0.03 0.06 0.50 -0.75 4.13 3.91 1yi2Z1 VAL 26 HB 0.13 0.02 0.11 -0.04 2.12 2.34 1yi2Z1 VAL 26 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 1yi2Z1 VAL 26 HG23 0.12 0.09 0.00 -0.04 0.95 1.12 1yi2Z1 ALA 27 H 0.02 0.40 -0.21 -0.55 8.40 8.06 1yi2Z1 ALA 27 HA -0.02 0.01 0.38 -0.75 4.34 3.95 1yi2Z1 ALA 27 HB3 0.01 0.03 0.19 -0.04 1.41 1.60 1yi2Z1 GLU 28 H 0.00 0.55 -0.10 -0.55 8.60 8.51 1yi2Z1 GLU 28 HA 0.01 0.03 0.38 -0.75 4.29 3.95 1yi2Z1 GLU 28 HB2 0.00 0.02 0.19 -0.04 2.09 2.26 1yi2Z1 GLU 28 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 1yi2Z1 GLU 28 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 1yi2Z1 GLU 28 HG3 0.01 0.11 0.09 -0.04 2.34 2.50 1yi2Z1 ILE 29 H -0.02 0.53 -0.05 -0.55 8.25 8.16 1yi2Z1 ILE 29 HA 0.01 -0.03 0.36 -0.75 4.18 3.76 1yi2Z1 ILE 29 HB -0.14 0.08 0.18 -0.04 1.89 1.97 1yi2Z1 ILE 29 HG12 -0.04 -0.09 0.07 -0.04 1.49 1.39 1yi2Z1 ILE 29 HG13 -0.05 0.18 0.21 -0.04 1.21 1.51 1yi2Z1 ILE 29 HG23 -0.33 -0.02 -0.10 -0.04 0.93 0.44 1yi2Z1 ILE 29 HD13 -0.16 -0.03 0.00 -0.04 0.88 0.65 1yi2Z1 GLU 30 H -0.03 0.61 -0.22 -0.55 8.60 8.41 1yi2Z1 GLU 30 HA 0.04 0.02 0.44 -0.75 4.29 4.03 1yi2Z1 GLU 30 HB2 -0.02 0.07 0.09 -0.04 2.09 2.20 1yi2Z1 GLU 30 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.95 1yi2Z1 GLU 30 HG2 -0.04 -0.08 0.01 -0.04 2.34 2.19 1yi2Z1 GLU 30 HG3 -0.06 0.26 0.13 -0.04 2.34 2.63 1yi2Z1 SER 31 H 0.01 0.57 -0.16 -0.55 8.46 8.34 1yi2Z1 SER 31 HA 0.02 -0.01 0.44 -0.75 4.49 4.20 1yi2Z1 SER 31 HB2 0.01 0.06 0.15 -0.04 3.95 4.13 1yi2Z1 SER 31 HB3 0.02 0.08 0.27 -0.04 3.93 4.26 1yi2Z1 GLU 32 H 0.05 0.52 0.03 -0.55 8.60 8.66 1yi2Z1 GLU 32 HA 0.07 -0.01 0.45 -0.75 4.29 4.05 1yi2Z1 GLU 32 HB2 0.06 -0.06 0.11 -0.04 2.09 2.16 1yi2Z1 GLU 32 HB3 0.09 0.09 0.08 -0.04 1.99 2.21 1yi2Z1 GLU 32 HG2 0.14 0.06 -0.07 -0.04 2.34 2.43 1yi2Z1 GLU 32 HG3 0.08 -0.03 0.07 -0.04 2.34 2.42 1yi2Z1 MET 33 H 0.14 0.39 -0.24 -0.55 8.47 8.22 1yi2Z1 MET 33 HA 0.37 0.15 0.51 -0.75 4.52 4.80 1yi2Z1 MET 33 HB2 0.26 -0.03 0.19 -0.04 2.15 2.53 1yi2Z1 MET 33 HB3 0.16 0.03 0.23 -0.04 2.03 2.41 1yi2Z1 MET 33 HG2 0.22 -0.01 -0.18 -0.04 2.63 2.62 1yi2Z1 MET 33 HG3 0.44 0.01 0.09 -0.04 2.56 3.06 1yi2Z1 MET 33 HE3 0.06 0.01 -0.00 -0.04 2.10 2.12 1yi2Z1 ASN 34 H 0.13 0.42 -0.24 -0.55 8.53 8.29 1yi2Z1 ASN 34 HA 0.17 0.07 0.70 -0.75 4.76 4.95 1yi2Z1 ASN 34 HB2 0.05 0.06 0.14 -0.04 2.88 3.09 1yi2Z1 ASN 34 HB3 0.05 -0.11 0.11 -0.04 2.79 2.80 1yi2Z1 ASN 34 HD21 0.02 -0.11 -0.01 -0.04 7.03 6.89 1yi2Z1 ASN 34 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.65 1yi2Z1 GLU 35 H 0.05 0.24 -0.21 -0.55 8.60 8.13 1yi2Z1 GLU 35 HA -0.08 -0.08 0.37 -0.75 4.29 3.75 1yi2Z1 GLU 35 HB2 -0.27 0.11 0.01 -0.04 2.09 1.90 1yi2Z1 GLU 35 HB3 -0.16 -0.09 0.13 -0.04 1.99 1.83 1yi2Z1 GLU 35 HG2 -0.02 -0.09 0.06 -0.04 2.34 2.25 1yi2Z1 GLU 35 HG3 0.02 0.18 0.23 -0.04 2.34 2.73 1yi2Z1 ASP 36 H -0.14 -0.01 0.19 -0.55 8.40 7.89 1yi2Z1 ASP 36 HA -0.10 0.14 0.51 -0.75 4.63 4.42 1yi2Z1 ASP 36 HB2 -0.08 -0.07 0.17 -0.04 2.71 2.69 1yi2Z1 ASP 36 HB3 -0.05 -0.06 0.00 -0.04 2.70 2.56 1yi2Z1 HIS 37 H 0.04 0.14 0.16 -0.55 8.41 8.20 1yi2Z1 HIS 37 HA -0.01 0.18 0.91 -0.75 4.63 4.96 1yi2Z1 HIS 37 HB2 0.05 -0.03 0.04 -0.04 3.26 3.28 1yi2Z1 HIS 37 HB3 -0.06 -0.04 -0.08 -0.04 3.20 2.98 1yi2Z1 HIS 37 HD2 0.16 0.09 -0.04 -0.04 6.97 7.13 1yi2Z1 HIS 37 HE1 -0.04 -0.03 -0.00 -0.04 7.75 7.63 1yi2Z1 ALA 38 H 0.08 0.18 0.04 -0.55 8.40 8.15 1yi2Z1 ALA 38 HA 0.04 0.05 0.28 -0.75 4.34 3.96 1yi2Z1 ALA 38 HB3 0.01 0.03 -0.02 -0.04 1.41 1.38 1yi2Z1 CYS 39 H 0.07 0.54 0.10 -0.55 8.50 8.66 1yi2Z1 CYS 39 HA 0.11 0.08 0.25 -0.75 4.58 4.27 1yi2Z1 CYS 39 HB2 0.16 -0.04 0.05 -0.04 2.97 3.11 1yi2Z1 CYS 39 HB3 0.08 -0.07 0.01 -0.04 2.97 2.95 1yi2Z1 PRO 40 HA -0.13 0.14 0.40 -0.51 4.44 4.35 1yi2Z1 PRO 40 HB2 -0.29 -0.05 0.00 -0.04 2.28 1.90 1yi2Z1 PRO 40 HB3 -0.21 0.04 0.05 -0.04 2.02 1.86 1yi2Z1 PRO 40 HG2 -1.12 0.04 -0.01 -0.04 2.03 0.89 1yi2Z1 PRO 40 HG3 -0.30 0.10 0.00 -0.04 2.03 1.79 1yi2Z1 PRO 40 HD2 -0.22 -0.02 0.10 -0.04 3.68 3.49 1yi2Z1 PRO 40 HD3 -0.09 0.15 0.09 -0.04 3.65 3.76 1yi2Z1 ASN 41 H -0.28 -0.06 -0.19 -0.55 8.53 7.46 1yi2Z1 ASN 41 HA -0.33 0.09 0.40 -0.75 4.76 4.16 1yi2Z1 ASN 41 HB2 -0.40 -0.09 0.11 -0.04 2.88 2.46 1yi2Z1 ASN 41 HB3 -0.15 -0.12 0.10 -0.04 2.79 2.57 1yi2Z1 ASN 41 HD21 -0.17 0.05 -0.00 -0.04 7.03 6.87 1yi2Z1 ASN 41 HD22 -0.12 -0.06 0.00 -0.04 7.74 7.52 1yi2Z1 CYS 42 H -0.02 -0.13 -0.07 -0.55 8.50 7.74 1yi2Z1 CYS 42 HA 0.00 0.17 0.50 -0.75 4.58 4.50 1yi2Z1 CYS 42 HB2 0.12 -0.01 0.21 -0.04 2.97 3.25 1yi2Z1 CYS 42 HB3 0.14 0.04 0.12 -0.04 2.97 3.23 1yi2Z1 GLY 43 H 0.02 -0.07 0.17 -0.55 8.43 8.01 1yi2Z1 GLY 43 HA2 -0.01 0.43 0.66 -0.51 4.01 4.58 1yi2Z1 GLY 43 HA3 -0.01 0.02 0.27 -0.51 4.01 3.77 1yi2Z1 GLU 44 H 0.02 -0.13 0.14 -0.55 8.60 8.09 1yi2Z1 GLU 44 HA -0.06 0.13 0.49 -0.75 4.29 4.10 1yi2Z1 GLU 44 HB2 -0.10 -0.07 0.17 -0.04 2.09 2.05 1yi2Z1 GLU 44 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.86 1yi2Z1 GLU 44 HG2 -0.65 0.03 0.00 -0.04 2.34 1.67 1yi2Z1 GLU 44 HG3 -0.19 0.06 -0.04 -0.04 2.34 2.13 1yi2Z1 ASP 45 H -0.03 0.18 0.12 -0.55 8.40 8.12 1yi2Z1 ASP 45 HA 0.03 0.24 0.30 -0.75 4.63 4.46 1yi2Z1 ASP 45 HB2 -0.02 -0.01 0.20 -0.04 2.71 2.84 1yi2Z1 ASP 45 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 1yi2Z1 ARG 46 H 0.09 0.42 0.15 -0.55 8.46 8.57 1yi2Z1 ARG 46 HA 0.08 0.30 0.90 -0.75 4.34 4.87 1yi2Z1 ARG 46 HB2 0.13 -0.10 0.03 -0.04 1.90 1.92 1yi2Z1 ARG 46 HB3 0.13 -0.17 0.27 -0.04 1.80 1.99 1yi2Z1 ARG 46 HG2 0.03 0.20 -0.06 -0.04 1.67 1.79 1yi2Z1 ARG 46 HG3 -0.02 -0.10 -0.41 -0.04 1.67 1.10 1yi2Z1 ARG 46 HD2 0.08 -0.11 -0.05 -0.04 3.22 3.11 1yi2Z1 ARG 46 HD3 0.14 -0.03 -0.11 -0.04 3.22 3.18 1yi2Z1 VAL 47 H 0.18 0.33 0.15 -0.55 8.24 8.34 1yi2Z1 VAL 47 HA 0.27 0.22 0.79 -0.75 4.13 4.65 1yi2Z1 VAL 47 HB 0.29 -0.01 -0.04 -0.04 2.12 2.32 1yi2Z1 VAL 47 HG13 0.41 0.00 -0.29 -0.04 0.97 1.05 1yi2Z1 VAL 47 HG23 0.29 -0.01 -0.27 -0.04 0.95 0.92 1yi2Z1 ASP 48 H 0.25 0.67 0.38 -0.55 8.40 9.15 1yi2Z1 ASP 48 HA 0.35 0.27 0.94 -0.75 4.63 5.43 1yi2Z1 ASP 48 HB2 0.10 -0.02 0.04 -0.04 2.71 2.79 1yi2Z1 ASP 48 HB3 0.09 0.08 0.04 -0.04 2.70 2.86 1yi2Z1 ARG 49 H 0.11 0.21 0.15 -0.55 8.46 8.38 1yi2Z1 ARG 49 HA -1.11 0.15 0.63 -0.75 4.34 3.26 1yi2Z1 ARG 49 HB2 -0.51 0.09 0.10 -0.04 1.90 1.54 1yi2Z1 ARG 49 HB3 -0.28 -0.05 0.08 -0.04 1.80 1.51 1yi2Z1 ARG 49 HG2 -0.96 0.01 0.16 -0.04 1.67 0.85 1yi2Z1 ARG 49 HG3 -1.49 0.01 -0.01 -0.04 1.67 0.14 1yi2Z1 ARG 49 HD2 -0.17 -0.02 -0.04 -0.04 3.22 2.95 1yi2Z1 ARG 49 HD3 -0.27 -0.10 -0.17 -0.04 3.22 2.63 1yi2Z1 GLN 50 H -0.55 0.82 0.35 -0.55 8.47 8.54 1yi2Z1 GLN 50 HA -0.16 0.16 0.81 -0.75 4.36 4.42 1yi2Z1 GLN 50 HB2 -0.24 -0.03 -0.13 -0.04 2.15 1.70 1yi2Z1 GLN 50 HB3 -0.14 -0.05 -0.03 -0.04 2.02 1.76 1yi2Z1 GLN 50 HG2 -0.12 0.07 -0.24 -0.04 2.40 2.06 1yi2Z1 GLN 50 HG3 -0.09 -0.03 -0.17 -0.04 2.39 2.06 1yi2Z1 GLN 50 HE21 -0.02 -0.04 -0.12 -0.04 6.97 6.75 1yi2Z1 GLN 50 HE22 -0.02 0.07 -0.33 -0.04 7.69 7.36 1yi2Z1 GLY 51 H -0.45 0.38 0.22 -0.55 8.43 8.03 1yi2Z1 GLY 51 HA2 -0.18 0.09 0.31 -0.51 4.01 3.72 1yi2Z1 GLY 51 HA3 -0.18 0.05 0.38 -0.51 4.01 3.76 1yi2Z1 THR 52 H -0.15 0.14 0.13 -0.55 8.28 7.85 1yi2Z1 THR 52 HA -0.23 0.16 0.56 -0.75 4.39 4.12 1yi2Z1 THR 52 HB -0.11 -0.01 0.21 -0.04 4.32 4.37 1yi2Z1 THR 52 HG23 -0.15 0.00 -0.04 -0.04 1.22 1.00 1yi2Z1 GLY 53 H -0.31 0.39 0.38 -0.55 8.43 8.34 1yi2Z1 GLY 53 HA2 -0.04 0.41 0.26 -0.51 4.01 4.13 1yi2Z1 GLY 53 HA3 -0.11 -0.01 0.48 -0.51 4.01 3.87 1yi2Z1 ILE 54 H -0.46 0.19 -0.58 -0.55 8.25 6.85 1yi2Z1 ILE 54 HA -0.28 0.26 0.95 -0.75 4.18 4.36 1yi2Z1 ILE 54 HB -0.31 -0.16 -0.08 -0.04 1.89 1.30 1yi2Z1 ILE 54 HG12 -0.14 0.03 -0.17 -0.04 1.49 1.17 1yi2Z1 ILE 54 HG13 -0.18 0.09 -0.32 -0.04 1.21 0.75 1yi2Z1 ILE 54 HG23 -0.19 0.01 -0.17 -0.04 0.93 0.54 1yi2Z1 ILE 54 HD13 -0.12 -0.01 -0.12 -0.04 0.88 0.58 1yi2Z1 TRP 55 H -0.33 0.78 0.39 -0.55 7.97 8.26 1yi2Z1 TRP 55 HA -0.25 0.25 1.03 -0.75 4.62 4.90 1yi2Z1 TRP 55 HB2 -1.78 0.01 -0.09 -0.04 3.23 1.33 1yi2Z1 TRP 55 HB3 -0.47 -0.06 -0.11 -0.04 3.23 2.55 1yi2Z1 TRP 55 HD1 -0.44 0.08 -0.27 -0.04 7.22 6.55 1yi2Z1 TRP 55 HE1 -0.17 0.36 -0.44 -0.04 10.20 9.91 1yi2Z1 TRP 55 HE3 -0.08 -0.04 -0.55 -0.04 7.59 6.88 1yi2Z1 TRP 55 HZ2 -0.10 -0.14 -0.97 -0.04 7.44 6.19 1yi2Z1 TRP 55 HZ3 0.03 0.17 -0.09 -0.04 7.13 7.19 1yi2Z1 TRP 55 HH2 -0.02 0.21 -0.23 -0.04 7.19 7.12 1yi2Z1 GLN 56 H 0.17 0.50 0.28 -0.55 8.47 8.88 1yi2Z1 GLN 56 HA 0.19 0.38 0.87 -0.75 4.36 5.05 1yi2Z1 GLN 56 HB2 -0.01 0.00 -0.24 -0.04 2.15 1.87 1yi2Z1 GLN 56 HB3 0.03 -0.01 -0.08 -0.04 2.02 1.93 1yi2Z1 GLN 56 HG2 0.09 -0.05 -0.43 -0.04 2.40 1.97 1yi2Z1 GLN 56 HG3 0.10 0.17 -0.38 -0.04 2.39 2.23 1yi2Z1 GLN 56 HE21 0.01 -0.08 -0.04 -0.04 6.97 6.82 1yi2Z1 GLN 56 HE22 0.04 0.37 -0.11 -0.04 7.69 7.96 1yi2Z1 CYS 57 H 0.28 0.58 0.17 -0.55 8.50 8.98 1yi2Z1 CYS 57 HA 0.22 0.41 0.71 -0.75 4.58 5.17 1yi2Z1 CYS 57 HB2 0.29 0.07 0.08 -0.04 2.97 3.37 1yi2Z1 CYS 57 HB3 0.25 -0.17 0.23 -0.04 2.97 3.23 1yi2Z1 SER 58 H 0.15 0.78 0.40 -0.55 8.46 9.25 1yi2Z1 SER 58 HA 0.10 0.12 0.42 -0.75 4.49 4.37 1yi2Z1 SER 58 HB2 0.09 0.00 0.12 -0.04 3.95 4.12 1yi2Z1 SER 58 HB3 0.09 0.06 0.12 -0.04 3.93 4.16 1yi2Z1 TYR 59 H 0.24 -0.07 -0.35 -0.55 8.29 7.56 1yi2Z1 TYR 59 HA 0.04 0.22 0.65 -0.75 4.56 4.71 1yi2Z1 TYR 59 HB2 0.04 0.03 0.05 -0.04 3.06 3.15 1yi2Z1 TYR 59 HB3 0.05 -0.19 0.16 -0.04 2.98 2.96 1yi2Z1 TYR 59 HD2 0.02 -0.03 0.03 -0.04 7.15 7.13 1yi2Z1 TYR 59 HE2 0.01 0.01 -0.00 -0.04 6.85 6.82 1yi2Z1 CYS 60 H 0.14 -0.03 0.07 -0.55 8.50 8.13 1yi2Z1 CYS 60 HA -0.22 0.27 0.70 -0.75 4.58 4.59 1yi2Z1 CYS 60 HB2 -0.06 0.10 0.15 -0.04 2.97 3.12 1yi2Z1 CYS 60 HB3 -0.09 -0.02 0.09 -0.04 2.97 2.90 1yi2Z1 ASP 61 H 0.10 0.24 -0.31 -0.55 8.40 7.88 1yi2Z1 ASP 61 HA 0.09 0.24 0.27 -0.75 4.63 4.47 1yi2Z1 ASP 61 HB2 0.04 0.29 0.21 -0.04 2.71 3.20 1yi2Z1 ASP 61 HB3 0.05 -0.06 0.15 -0.04 2.70 2.80 1yi2Z1 TYR 62 H 0.25 -0.13 -0.29 -0.55 8.29 7.56 1yi2Z1 TYR 62 HA 0.09 0.10 0.39 -0.75 4.56 4.38 1yi2Z1 TYR 62 HB2 0.06 -0.03 0.08 -0.04 3.06 3.12 1yi2Z1 TYR 62 HB3 0.14 -0.14 0.10 -0.04 2.98 3.05 1yi2Z1 TYR 62 HD2 -0.07 -0.03 -0.02 -0.04 7.15 6.99 1yi2Z1 TYR 62 HE2 -0.27 0.03 -0.03 -0.04 6.85 6.53 1yi2Z1 LYS 63 H -0.13 0.19 0.28 -0.55 8.42 8.20 1yi2Z1 LYS 63 HA -0.01 0.31 1.09 -0.75 4.32 4.96 1yi2Z1 LYS 63 HB2 -0.01 0.09 0.10 -0.04 1.87 2.00 1yi2Z1 LYS 63 HB3 -0.06 -0.06 0.16 -0.04 1.79 1.79 1yi2Z1 LYS 63 HG2 -0.09 0.00 -0.03 -0.04 1.46 1.31 1yi2Z1 LYS 63 HG3 -0.05 0.02 -0.01 -0.04 1.46 1.38 1yi2Z1 LYS 63 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.62 1yi2Z1 LYS 63 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 1yi2Z1 LYS 63 HE2 -0.08 -0.02 -0.08 -0.04 2.99 2.78 1yi2Z1 LYS 63 HE3 -0.06 0.01 -0.07 -0.04 2.99 2.83 1yi2Z1 PHE 64 H -0.24 0.83 0.37 -0.55 8.34 8.74 1yi2Z1 PHE 64 HA -0.16 0.11 0.75 -0.75 4.62 4.57 1yi2Z1 PHE 64 HB2 -0.10 -0.00 0.12 -0.04 3.15 3.13 1yi2Z1 PHE 64 HB3 -0.74 -0.01 -0.30 -0.04 3.06 1.97 1yi2Z1 PHE 64 HD2 -0.08 0.12 -0.28 -0.04 7.28 7.00 1yi2Z1 PHE 64 HE2 0.03 -0.01 -0.19 -0.04 7.38 7.16 1yi2Z1 PHE 64 HZ -0.07 -0.01 -0.18 -0.04 7.32 7.01 1yi2Z1 THR 65 H 0.16 0.10 0.21 -0.55 8.28 8.20 1yi2Z1 THR 65 HA 0.01 0.31 0.87 -0.75 4.39 4.82 1yi2Z1 THR 65 HB 0.04 0.07 0.12 -0.04 4.32 4.51 1yi2Z1 THR 65 HG23 0.02 -0.01 0.04 -0.04 1.22 1.22 1yi2Z1 GLY 66 H 0.21 0.69 0.38 -0.55 8.43 9.16 1yi2Z1 GLY 66 HA2 0.10 0.02 0.64 -0.51 4.01 4.26 1yi2Z1 GLY 66 HA3 -0.00 0.08 0.42 -0.51 4.01 4.00 1yi2Z1 GLY 67 H 0.01 0.06 -0.22 -0.55 8.43 7.73 1yi2Z1 GLY 67 HA2 0.05 -0.02 0.34 -0.51 4.01 3.87 1yi2Z1 GLY 67 HA3 0.06 -0.11 0.28 -0.51 4.01 3.73 1yi2Z1 SER 68 H -0.08 0.06 0.18 -0.55 8.46 8.06 1yi2Z1 SER 68 HA -0.21 0.07 0.55 -0.75 4.49 4.15 1yi2Z1 SER 68 HB2 -0.60 -0.06 0.15 -0.04 3.95 3.39 1yi2Z1 SER 68 HB3 -1.17 0.04 0.01 -0.04 3.93 2.77 1yi2Z1 TYR 69 H 0.00 -0.10 -0.05 -0.55 8.29 7.60 1yi2Z1 TYR 69 HA 0.22 0.29 0.86 -0.75 4.56 5.18 1yi2Z1 TYR 69 HB2 0.10 -0.03 -0.04 -0.04 3.06 3.05 1yi2Z1 TYR 69 HB3 0.12 0.10 0.05 -0.04 2.98 3.20 1yi2Z1 TYR 69 HD2 0.04 0.05 -0.06 -0.04 7.15 7.13 1yi2Z1 TYR 69 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 1yi2Z1 LYS 70 H 0.22 -0.10 -0.14 -0.55 8.42 7.85 1yi2Z1 LYS 70 HA -0.13 0.37 0.79 -0.75 4.32 4.59 1yi2Z1 LYS 70 HB2 -0.03 -0.15 -0.11 -0.04 1.87 1.55 1yi2Z1 LYS 70 HB3 -0.12 0.08 0.07 -0.04 1.79 1.78 1yi2Z1 LYS 70 HG2 0.06 0.12 -0.08 -0.04 1.46 1.51 1yi2Z1 LYS 70 HG3 0.12 -0.16 -0.15 -0.04 1.46 1.23 1yi2Z1 LYS 70 HD2 0.02 -0.10 0.06 -0.04 1.69 1.63 1yi2Z1 LYS 70 HD3 0.00 0.10 0.07 -0.04 1.68 1.82 1yi2Z1 LYS 70 HE2 0.08 -0.06 0.00 -0.04 2.99 2.97 1yi2Z1 LYS 70 HE3 0.04 -0.05 0.05 -0.04 2.99 2.99 1yi2Z1 PRO 71 HA -1.83 0.14 0.40 -0.51 4.44 2.64 1yi2Z1 PRO 71 HB2 -0.50 0.03 -0.10 -0.04 2.28 1.67 1yi2Z1 PRO 71 HB3 -1.83 0.06 -0.09 -0.04 2.02 0.11 1yi2Z1 PRO 71 HG2 -0.52 -0.03 0.03 -0.04 2.03 1.46 1yi2Z1 PRO 71 HG3 -1.00 0.08 -0.04 -0.04 2.03 1.03 1yi2Z1 PRO 71 HD2 -0.75 0.12 0.17 -0.04 3.68 3.18 1yi2Z1 PRO 71 HD3 -1.89 0.29 -0.00 -0.04 3.65 2.01 1yi2Z1 GLU 72 H -0.30 0.22 -0.16 -0.55 8.60 7.81 1yi2Z1 GLU 72 HA -0.07 0.19 0.94 -0.75 4.29 4.60 1yi2Z1 GLU 72 HB2 -0.10 0.01 0.01 -0.04 2.09 1.97 1yi2Z1 GLU 72 HB3 -0.05 -0.01 -0.11 -0.04 1.99 1.78 1yi2Z1 GLU 72 HG2 -0.04 0.08 -0.08 -0.04 2.34 2.26 1yi2Z1 GLU 72 HG3 -0.10 -0.00 -0.26 -0.04 2.34 1.94 1yi2Z1 THR 73 H -0.02 0.17 0.16 -0.55 8.28 8.05 1yi2Z1 THR 73 HA -0.00 0.32 0.95 -0.75 4.39 4.91 1yi2Z1 THR 73 HB 0.02 0.05 0.12 -0.04 4.32 4.47 1yi2Z1 THR 73 HG23 0.02 0.03 -0.07 -0.04 1.22 1.15 1yi2Z1 PRO 74 HA 0.00 0.11 0.37 -0.51 4.44 4.41 1yi2Z1 PRO 74 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 1yi2Z1 PRO 74 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 1yi2Z1 PRO 74 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 1yi2Z1 PRO 74 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 1yi2Z1 PRO 74 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 1yi2Z1 PRO 74 HD3 0.01 0.22 0.27 -0.04 3.65 4.11 1yi2Z1 GLY 75 H 0.01 0.07 -0.33 -0.55 8.43 7.63 1yi2Z1 GLY 75 HA2 0.01 0.14 0.48 -0.51 4.01 4.13 1yi2Z1 GLY 75 HA3 0.01 0.06 0.25 -0.51 4.01 3.82 1yi2Z1 GLY 76 H 0.01 0.13 -0.15 -0.55 8.43 7.87 1yi2Z1 GLY 76 HA2 0.01 0.10 0.48 -0.51 4.01 4.09 1yi2Z1 GLY 76 HA3 0.01 0.01 0.35 -0.51 4.01 3.87 1yi2Z1 LYS 77 H -0.00 0.43 -0.14 -0.55 8.42 8.16 1yi2Z1 LYS 77 HA -0.01 0.07 0.40 -0.75 4.32 4.03 1yi2Z1 LYS 77 HB2 -0.00 0.09 0.01 -0.04 1.87 1.92 1yi2Z1 LYS 77 HB3 -0.01 0.01 0.03 -0.04 1.79 1.79 1yi2Z1 LYS 77 HG2 -0.02 0.03 -0.05 -0.04 1.46 1.38 1yi2Z1 LYS 77 HG3 -0.01 -0.00 -0.12 -0.04 1.46 1.28 1yi2Z1 LYS 77 HD2 -0.01 -0.03 -0.15 -0.04 1.69 1.46 1yi2Z1 LYS 77 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.60 1yi2Z1 LYS 77 HE2 -0.02 0.03 -0.09 -0.04 2.99 2.86 1yi2Z1 LYS 77 HE3 -0.03 -0.06 -0.24 -0.04 2.99 2.62 1yi2Z1 THR 78 H 0.00 0.19 -0.66 -0.55 8.28 7.27 1yi2Z1 THR 78 HA 0.00 0.06 0.52 -0.75 4.39 4.22 1yi2Z1 THR 78 HB 0.00 0.20 0.13 -0.04 4.32 4.61 1yi2Z1 THR 78 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 1yi2Z1 VAL 79 H 0.00 0.26 -0.17 -0.55 8.24 7.79 1yi2Z1 VAL 79 HA 0.00 -0.01 0.28 -0.75 4.13 3.66 1yi2Z1 VAL 79 HB 0.01 0.11 0.14 -0.04 2.12 2.34 1yi2Z1 VAL 79 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.80 1yi2Z1 VAL 79 HG23 0.01 0.02 0.09 -0.04 0.95 1.03 1yi2Z1 ARG 80 H 0.00 0.20 -0.24 -0.55 8.46 7.87 1yi2Z1 ARG 80 HA -0.00 -0.01 0.30 -0.75 4.34 3.88 1yi2Z1 ARG 80 HB2 -0.01 0.08 0.05 -0.04 1.90 1.99 1yi2Z1 ARG 80 HB3 -0.01 -0.00 -0.02 -0.04 1.80 1.73 1yi2Z1 ARG 80 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 1yi2Z1 ARG 80 HG3 -0.00 0.04 0.06 -0.04 1.67 1.73 1yi2Z1 ARG 80 HD2 -0.01 -0.03 0.06 -0.04 3.22 3.20 1yi2Z1 ARG 80 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1yi2Z1 ARG 81 H -0.00 0.13 -0.36 -0.55 8.46 7.67 1yi2Z1 ARG 81 HA -0.00 -0.03 0.27 -0.75 4.34 3.82 1yi2Z1 ARG 81 HB2 -0.00 0.32 0.20 -0.04 1.90 2.37 1yi2Z1 ARG 81 HB3 -0.00 -0.10 0.17 -0.04 1.80 1.82 1yi2Z1 ARG 81 HG2 -0.00 -0.04 0.06 -0.04 1.67 1.64 1yi2Z1 ARG 81 HG3 -0.00 0.12 0.12 -0.04 1.67 1.87 1yi2Z1 ARG 81 HD2 -0.00 0.00 0.09 -0.04 3.22 3.27 1yi2Z1 ARG 81 HD3 -0.00 -0.04 0.05 -0.04 3.22 3.19 1yi2Z1 SER 82 H 0.00 0.05 0.03 -0.55 8.46 7.99 1yi2Z1 SER 82 HA -0.00 -0.03 0.17 -0.75 4.49 3.87 1yi2Z1 SER 82 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 1yi2Z1 SER 82 HB3 0.00 -0.06 0.08 -0.04 3.93 3.91