============================================================================= 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 1.000 117.651 148.900 86.658 -99.200 -91.000 TYR 9 0.840 113.829 145.737 87.980 -99.200 -91.000 HIS 28 0.900 134.620 153.611 75.806 -99.200 -91.000 TRP 46 1.040 130.476 152.049 70.102 -99.200 -91.000 TRP6 46 1.020 130.396 152.513 72.424 -99.200 -91.000 TYR 50 0.840 139.937 166.766 68.424 -99.200 -91.000 TYR 53 0.840 136.250 156.637 62.325 -99.200 -91.000 PHE 55 1.000 134.345 153.672 66.603 -99.200 -91.000 TYR 60 0.840 125.091 146.201 75.764 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i56Z1 SER 34 HA -0.05 -0.03 0.17 -0.75 4.49 3.82 3i56Z1 SER 34 HB2 -0.05 0.02 0.10 -0.04 3.95 3.98 3i56Z1 SER 34 HB3 -0.03 0.03 0.06 -0.04 3.93 3.95 3i56Z1 SER 35 H -0.06 0.33 0.02 -0.55 8.46 8.21 3i56Z1 SER 35 HA -0.44 0.14 0.76 -0.75 4.49 4.19 3i56Z1 SER 35 HB2 0.03 0.05 0.12 -0.04 3.95 4.10 3i56Z1 SER 35 HB3 0.05 -0.06 0.22 -0.04 3.93 4.10 3i56Z1 GLY 36 H -0.10 0.23 -0.38 -0.55 8.43 7.63 3i56Z1 GLY 36 HA2 -0.00 0.15 0.52 -0.51 4.01 4.17 3i56Z1 GLY 36 HA3 -0.03 0.09 0.26 -0.51 4.01 3.82 3i56Z1 ARG 37 H -0.18 0.12 -0.25 -0.55 8.46 7.59 3i56Z1 ARG 37 HA -0.01 0.11 0.40 -0.75 4.34 4.08 3i56Z1 ARG 37 HB2 -0.02 0.03 0.02 -0.04 1.90 1.88 3i56Z1 ARG 37 HB3 -0.09 0.03 0.05 -0.04 1.80 1.75 3i56Z1 ARG 37 HG2 -0.39 0.02 0.04 -0.04 1.67 1.29 3i56Z1 ARG 37 HG3 -0.78 -0.01 -0.09 -0.04 1.67 0.75 3i56Z1 ARG 37 HD2 -0.14 -0.01 -0.05 -0.04 3.22 2.97 3i56Z1 ARG 37 HD3 -0.13 0.01 -0.00 -0.04 3.22 3.06 3i56Z1 PHE 38 H -0.03 0.16 -0.51 -0.55 8.34 7.40 3i56Z1 PHE 38 HA 0.18 0.06 0.34 -0.75 4.62 4.45 3i56Z1 PHE 38 HB2 0.12 0.28 0.03 -0.04 3.15 3.53 3i56Z1 PHE 38 HB3 0.32 0.02 -0.04 -0.04 3.06 3.31 3i56Z1 PHE 38 HD2 0.13 0.03 -0.10 -0.04 7.28 7.30 3i56Z1 PHE 38 HE2 -0.04 0.00 -0.05 -0.04 7.38 7.25 3i56Z1 PHE 38 HZ -0.09 0.01 -0.03 -0.04 7.32 7.16 3i56Z1 GLY 39 H 0.11 0.24 -0.50 -0.55 8.43 7.74 3i56Z1 GLY 39 HA2 0.05 0.09 0.30 -0.51 4.01 3.93 3i56Z1 GLY 39 HA3 0.04 -0.03 0.39 -0.51 4.01 3.90 3i56Z1 ALA 40 H -0.01 0.12 0.21 -0.55 8.40 8.17 3i56Z1 ALA 40 HA 0.01 0.17 0.68 -0.75 4.34 4.43 3i56Z1 ALA 40 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 3i56Z1 ARG 41 H -0.09 0.37 -0.11 -0.55 8.46 8.09 3i56Z1 ARG 41 HA -0.25 0.07 0.62 -0.75 4.34 4.02 3i56Z1 ARG 41 HB2 -0.72 0.23 0.07 -0.04 1.90 1.44 3i56Z1 ARG 41 HB3 -1.06 -0.10 0.11 -0.04 1.80 0.71 3i56Z1 ARG 41 HG2 -0.23 -0.03 0.01 -0.04 1.67 1.38 3i56Z1 ARG 41 HG3 -0.16 -0.07 0.08 -0.04 1.67 1.47 3i56Z1 ARG 41 HD2 -0.31 -0.03 0.02 -0.04 3.22 2.86 3i56Z1 ARG 41 HD3 -0.12 -0.02 0.01 -0.04 3.22 3.05 3i56Z1 TYR 42 H -0.44 0.12 0.12 -0.55 8.29 7.53 3i56Z1 TYR 42 HA -0.08 -0.00 0.38 -0.75 4.56 4.11 3i56Z1 TYR 42 HB2 -0.17 0.15 0.08 -0.04 3.06 3.09 3i56Z1 TYR 42 HB3 -0.17 -0.06 0.10 -0.04 2.98 2.81 3i56Z1 TYR 42 HD2 -0.34 0.04 -0.07 -0.04 7.15 6.74 3i56Z1 TYR 42 HE2 -0.19 0.02 -0.02 -0.04 6.85 6.62 3i56Z1 GLY 43 H 0.02 0.30 -0.49 -0.55 8.43 7.71 3i56Z1 GLY 43 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 3i56Z1 GLY 43 HA3 0.03 0.12 0.60 -0.51 4.01 4.25 3i56Z1 ARG 44 H 0.02 0.14 0.11 -0.55 8.46 8.18 3i56Z1 ARG 44 HA 0.04 0.11 0.24 -0.75 4.34 3.98 3i56Z1 ARG 44 HB2 0.02 -0.06 0.20 -0.04 1.90 2.02 3i56Z1 ARG 44 HB3 0.02 0.06 0.02 -0.04 1.80 1.86 3i56Z1 ARG 44 HG2 0.02 0.01 0.06 -0.04 1.67 1.73 3i56Z1 ARG 44 HG3 0.01 0.02 0.08 -0.04 1.67 1.75 3i56Z1 ARG 44 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 3i56Z1 ARG 44 HD3 0.02 0.03 0.01 -0.04 3.22 3.23 3i56Z1 VAL 45 H 0.02 0.12 0.03 -0.55 8.24 7.86 3i56Z1 VAL 45 HA 0.02 0.05 0.32 -0.75 4.13 3.77 3i56Z1 VAL 45 HB 0.01 -0.02 0.12 -0.04 2.12 2.19 3i56Z1 VAL 45 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 3i56Z1 VAL 45 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 3i56Z1 SER 46 H 0.03 0.14 -0.19 -0.55 8.46 7.89 3i56Z1 SER 46 HA 0.00 0.02 0.30 -0.75 4.49 4.06 3i56Z1 SER 46 HB2 0.03 0.18 0.02 -0.04 3.95 4.14 3i56Z1 SER 46 HB3 -0.06 0.00 0.00 -0.04 3.93 3.83 3i56Z1 ARG 47 H 0.09 0.49 -0.09 -0.55 8.46 8.40 3i56Z1 ARG 47 HA 0.25 0.04 0.46 -0.75 4.34 4.33 3i56Z1 ARG 47 HB2 0.34 -0.04 0.13 -0.04 1.90 2.29 3i56Z1 ARG 47 HB3 0.37 0.01 0.05 -0.04 1.80 2.19 3i56Z1 ARG 47 HG2 0.12 0.29 -0.03 -0.04 1.67 2.01 3i56Z1 ARG 47 HG3 0.11 -0.04 -0.10 -0.04 1.67 1.60 3i56Z1 ARG 47 HD2 0.22 0.04 -0.02 -0.04 3.22 3.41 3i56Z1 ARG 47 HD3 0.21 0.17 -0.04 -0.04 3.22 3.51 3i56Z1 ARG 48 H 0.06 0.54 -0.13 -0.55 8.46 8.39 3i56Z1 ARG 48 HA 0.04 0.04 0.46 -0.75 4.34 4.12 3i56Z1 ARG 48 HB2 0.03 -0.02 0.06 -0.04 1.90 1.92 3i56Z1 ARG 48 HB3 0.03 0.13 0.12 -0.04 1.80 2.04 3i56Z1 ARG 48 HG2 0.02 -0.03 -0.25 -0.04 1.67 1.37 3i56Z1 ARG 48 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.62 3i56Z1 ARG 48 HD2 0.02 -0.04 -0.07 -0.04 3.22 3.08 3i56Z1 ARG 48 HD3 0.02 0.03 -0.02 -0.04 3.22 3.20 3i56Z1 ARG 49 H 0.03 0.63 -0.03 -0.55 8.46 8.54 3i56Z1 ARG 49 HA 0.00 0.00 0.44 -0.75 4.34 4.03 3i56Z1 ARG 49 HB2 0.00 0.20 0.14 -0.04 1.90 2.20 3i56Z1 ARG 49 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 3i56Z1 ARG 49 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 3i56Z1 ARG 49 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 3i56Z1 ARG 49 HD2 0.00 0.00 -0.06 -0.04 3.22 3.12 3i56Z1 ARG 49 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 3i56Z1 VAL 50 H 0.05 0.28 -0.33 -0.55 8.24 7.69 3i56Z1 VAL 50 HA -0.03 0.04 0.48 -0.75 4.13 3.87 3i56Z1 VAL 50 HB 0.17 0.08 0.15 -0.04 2.12 2.48 3i56Z1 VAL 50 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.90 3i56Z1 VAL 50 HG23 0.12 0.08 0.02 -0.04 0.95 1.13 3i56Z1 ALA 51 H 0.02 0.41 -0.19 -0.55 8.40 8.11 3i56Z1 ALA 51 HA -0.02 0.06 0.27 -0.75 4.34 3.88 3i56Z1 ALA 51 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 3i56Z1 GLU 52 H 0.00 0.48 -0.10 -0.55 8.60 8.43 3i56Z1 GLU 52 HA 0.01 0.04 0.33 -0.75 4.29 3.91 3i56Z1 GLU 52 HB2 0.00 0.04 0.16 -0.04 2.09 2.25 3i56Z1 GLU 52 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.90 3i56Z1 GLU 52 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 3i56Z1 GLU 52 HG3 0.01 0.15 0.08 -0.04 2.34 2.54 3i56Z1 ILE 53 H -0.02 0.50 -0.13 -0.55 8.25 8.04 3i56Z1 ILE 53 HA 0.01 0.01 0.47 -0.75 4.18 3.92 3i56Z1 ILE 53 HB -0.13 0.15 0.19 -0.04 1.89 2.05 3i56Z1 ILE 53 HG12 -0.03 -0.07 0.04 -0.04 1.49 1.39 3i56Z1 ILE 53 HG13 -0.03 -0.04 0.09 -0.04 1.21 1.19 3i56Z1 ILE 53 HG23 -0.32 -0.02 -0.05 -0.04 0.93 0.49 3i56Z1 ILE 53 HD13 -0.10 -0.00 0.01 -0.04 0.88 0.75 3i56Z1 GLU 54 H -0.02 0.55 -0.23 -0.55 8.60 8.35 3i56Z1 GLU 54 HA 0.05 0.06 0.51 -0.75 4.29 4.15 3i56Z1 GLU 54 HB2 -0.02 0.17 0.11 -0.04 2.09 2.31 3i56Z1 GLU 54 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.98 3i56Z1 GLU 54 HG2 -0.01 -0.04 0.00 -0.04 2.34 2.25 3i56Z1 GLU 54 HG3 -0.05 0.04 0.06 -0.04 2.34 2.34 3i56Z1 SER 55 H 0.02 0.33 -0.32 -0.55 8.46 7.94 3i56Z1 SER 55 HA 0.02 0.05 0.48 -0.75 4.49 4.29 3i56Z1 SER 55 HB2 0.01 0.13 0.14 -0.04 3.95 4.19 3i56Z1 SER 55 HB3 0.02 0.06 0.20 -0.04 3.93 4.17 3i56Z1 GLU 56 H 0.06 0.45 -0.03 -0.55 8.60 8.53 3i56Z1 GLU 56 HA 0.08 0.01 0.33 -0.75 4.29 3.97 3i56Z1 GLU 56 HB2 0.06 0.03 0.15 -0.04 2.09 2.29 3i56Z1 GLU 56 HB3 0.10 0.08 0.08 -0.04 1.99 2.21 3i56Z1 GLU 56 HG2 0.13 0.02 0.09 -0.04 2.34 2.54 3i56Z1 GLU 56 HG3 0.07 -0.03 0.08 -0.04 2.34 2.42 3i56Z1 MET 57 H 0.15 0.14 -0.51 -0.55 8.47 7.71 3i56Z1 MET 57 HA 0.44 0.15 0.56 -0.75 4.52 4.92 3i56Z1 MET 57 HB2 0.27 0.09 0.19 -0.04 2.15 2.66 3i56Z1 MET 57 HB3 0.17 0.00 0.16 -0.04 2.03 2.33 3i56Z1 MET 57 HG2 0.23 -0.03 -0.08 -0.04 2.63 2.72 3i56Z1 MET 57 HG3 0.48 -0.01 0.06 -0.04 2.56 3.05 3i56Z1 MET 57 HE3 0.07 -0.01 -0.01 -0.04 2.10 2.11 3i56Z1 ASN 58 H 0.13 0.35 -0.20 -0.55 8.53 8.26 3i56Z1 ASN 58 HA 0.14 0.08 0.64 -0.75 4.76 4.87 3i56Z1 ASN 58 HB2 0.05 0.07 0.19 -0.04 2.88 3.14 3i56Z1 ASN 58 HB3 0.04 -0.10 0.20 -0.04 2.79 2.89 3i56Z1 ASN 58 HD21 0.01 -0.10 0.03 -0.04 7.03 6.94 3i56Z1 ASN 58 HD22 0.01 -0.05 0.03 -0.04 7.74 7.70 3i56Z1 GLU 59 H 0.06 0.13 -0.62 -0.55 8.60 7.63 3i56Z1 GLU 59 HA -0.08 0.00 0.41 -0.75 4.29 3.87 3i56Z1 GLU 59 HB2 -0.15 0.22 -0.00 -0.04 2.09 2.12 3i56Z1 GLU 59 HB3 -0.29 0.01 -0.03 -0.04 1.99 1.64 3i56Z1 GLU 59 HG2 -0.05 -0.09 0.04 -0.04 2.34 2.21 3i56Z1 GLU 59 HG3 -0.01 0.20 -0.03 -0.04 2.34 2.47 3i56Z1 ASP 60 H -0.16 0.07 0.13 -0.55 8.40 7.90 3i56Z1 ASP 60 HA -0.10 0.17 0.65 -0.75 4.63 4.60 3i56Z1 ASP 60 HB2 -0.07 -0.07 0.21 -0.04 2.71 2.74 3i56Z1 ASP 60 HB3 -0.05 -0.05 0.05 -0.04 2.70 2.62 3i56Z1 HIS 61 H 0.01 0.27 0.11 -0.55 8.41 8.26 3i56Z1 HIS 61 HA -0.01 0.17 0.95 -0.75 4.63 4.99 3i56Z1 HIS 61 HB2 0.04 -0.07 -0.00 -0.04 3.26 3.20 3i56Z1 HIS 61 HB3 -0.06 -0.01 -0.05 -0.04 3.20 3.04 3i56Z1 HIS 61 HD2 0.20 0.14 -0.06 -0.04 6.97 7.20 3i56Z1 HIS 61 HE1 -0.02 0.21 0.08 -0.04 7.75 7.98 3i56Z1 ALA 62 H 0.07 0.16 0.06 -0.55 8.40 8.14 3i56Z1 ALA 62 HA 0.04 0.06 0.21 -0.75 4.34 3.90 3i56Z1 ALA 62 HB3 0.01 0.03 -0.02 -0.04 1.41 1.38 3i56Z1 CYS 63 H 0.04 0.30 0.04 -0.55 8.50 8.34 3i56Z1 CYS 63 HA 0.05 0.25 0.60 -0.75 4.58 4.73 3i56Z1 CYS 63 HB2 0.13 0.11 0.13 -0.04 2.97 3.30 3i56Z1 CYS 63 HB3 0.06 -0.29 0.23 -0.04 2.97 2.93 3i56Z1 PRO 64 HA -0.13 0.15 0.38 -0.51 4.44 4.33 3i56Z1 PRO 64 HB2 -0.23 0.00 -0.04 -0.04 2.28 1.97 3i56Z1 PRO 64 HB3 -0.18 0.06 0.08 -0.04 2.02 1.94 3i56Z1 PRO 64 HG2 -0.88 0.07 -0.00 -0.04 2.03 1.18 3i56Z1 PRO 64 HG3 -0.25 0.09 -0.03 -0.04 2.03 1.80 3i56Z1 PRO 64 HD2 -0.40 0.05 0.11 -0.04 3.68 3.39 3i56Z1 PRO 64 HD3 -0.20 0.25 0.21 -0.04 3.65 3.87 3i56Z1 ASN 65 H -0.17 -0.16 -0.57 -0.55 8.53 7.09 3i56Z1 ASN 65 HA -0.30 0.27 0.82 -0.75 4.76 4.80 3i56Z1 ASN 65 HB2 -0.70 -0.02 0.02 -0.04 2.88 2.14 3i56Z1 ASN 65 HB3 -0.18 -0.19 0.15 -0.04 2.79 2.53 3i56Z1 ASN 65 HD21 -0.16 0.05 -0.01 -0.04 7.03 6.87 3i56Z1 ASN 65 HD22 -0.13 -0.08 -0.01 -0.04 7.74 7.47 3i56Z1 CYS 66 H -0.02 -0.06 0.09 -0.55 8.50 7.96 3i56Z1 CYS 66 HA 0.01 0.22 0.50 -0.75 4.58 4.56 3i56Z1 CYS 66 HB2 0.21 0.09 0.05 -0.04 2.97 3.28 3i56Z1 CYS 66 HB3 0.13 0.01 0.11 -0.04 2.97 3.18 3i56Z1 GLY 67 H 0.01 -0.02 0.04 -0.55 8.43 7.91 3i56Z1 GLY 67 HA2 -0.02 0.18 0.27 -0.51 4.01 3.94 3i56Z1 GLY 67 HA3 -0.01 0.23 0.72 -0.51 4.01 4.44 3i56Z1 GLU 68 H 0.02 -0.05 -0.06 -0.55 8.60 7.97 3i56Z1 GLU 68 HA -0.05 0.19 0.56 -0.75 4.29 4.24 3i56Z1 GLU 68 HB2 -0.08 -0.08 0.07 -0.04 2.09 1.96 3i56Z1 GLU 68 HB3 -0.11 0.00 -0.12 -0.04 1.99 1.72 3i56Z1 GLU 68 HG2 -0.53 0.03 -0.03 -0.04 2.34 1.77 3i56Z1 GLU 68 HG3 -0.18 0.03 0.02 -0.04 2.34 2.16 3i56Z1 ASP 69 H -0.04 0.20 0.09 -0.55 8.40 8.10 3i56Z1 ASP 69 HA 0.03 0.17 0.17 -0.75 4.63 4.25 3i56Z1 ASP 69 HB2 -0.02 -0.00 0.15 -0.04 2.71 2.79 3i56Z1 ASP 69 HB3 -0.01 0.02 0.09 -0.04 2.70 2.75 3i56Z1 ARG 70 H 0.07 0.42 -0.10 -0.55 8.46 8.30 3i56Z1 ARG 70 HA 0.07 0.32 0.95 -0.75 4.34 4.93 3i56Z1 ARG 70 HB2 0.10 -0.10 -0.02 -0.04 1.90 1.84 3i56Z1 ARG 70 HB3 0.12 -0.16 0.18 -0.04 1.80 1.89 3i56Z1 ARG 70 HG2 0.01 0.19 -0.31 -0.04 1.67 1.51 3i56Z1 ARG 70 HG3 -0.06 -0.08 -0.22 -0.04 1.67 1.27 3i56Z1 ARG 70 HD2 0.12 -0.10 -0.27 -0.04 3.22 2.92 3i56Z1 ARG 70 HD3 0.05 0.08 -0.05 -0.04 3.22 3.26 3i56Z1 VAL 71 H 0.17 0.34 0.08 -0.55 8.24 8.28 3i56Z1 VAL 71 HA 0.26 0.24 0.97 -0.75 4.13 4.84 3i56Z1 VAL 71 HB 0.31 0.02 -0.03 -0.04 2.12 2.37 3i56Z1 VAL 71 HG13 0.46 -0.00 -0.25 -0.04 0.97 1.14 3i56Z1 VAL 71 HG23 0.33 -0.03 -0.24 -0.04 0.95 0.97 3i56Z1 ASP 72 H 0.24 0.67 0.40 -0.55 8.40 9.17 3i56Z1 ASP 72 HA 0.30 0.25 0.89 -0.75 4.63 5.31 3i56Z1 ASP 72 HB2 0.09 -0.02 0.03 -0.04 2.71 2.77 3i56Z1 ASP 72 HB3 0.06 0.06 0.06 -0.04 2.70 2.84 3i56Z1 ARG 73 H -0.01 0.19 0.16 -0.55 8.46 8.25 3i56Z1 ARG 73 HA -0.88 0.14 0.72 -0.75 4.34 3.57 3i56Z1 ARG 73 HB2 -0.75 0.06 0.08 -0.04 1.90 1.25 3i56Z1 ARG 73 HB3 -0.34 -0.03 0.07 -0.04 1.80 1.46 3i56Z1 ARG 73 HG2 -0.67 -0.10 0.09 -0.04 1.67 0.96 3i56Z1 ARG 73 HG3 -1.75 0.01 0.02 -0.04 1.67 -0.09 3i56Z1 ARG 73 HD2 -0.34 0.01 -0.00 -0.04 3.22 2.84 3i56Z1 ARG 73 HD3 -0.25 -0.07 -0.06 -0.04 3.22 2.80 3i56Z1 GLN 74 H -0.49 0.85 0.39 -0.55 8.47 8.67 3i56Z1 GLN 74 HA -0.15 0.18 0.91 -0.75 4.36 4.55 3i56Z1 GLN 74 HB2 -0.20 -0.03 -0.08 -0.04 2.15 1.80 3i56Z1 GLN 74 HB3 -0.12 -0.04 0.01 -0.04 2.02 1.83 3i56Z1 GLN 74 HG2 -0.12 0.02 -0.29 -0.04 2.40 1.97 3i56Z1 GLN 74 HG3 -0.08 -0.03 -0.18 -0.04 2.39 2.05 3i56Z1 GLN 74 HE21 -0.01 -0.03 -0.15 -0.04 6.97 6.73 3i56Z1 GLN 74 HE22 -0.04 0.04 -0.48 -0.04 7.69 7.17 3i56Z1 GLY 75 H -0.40 0.37 0.26 -0.55 8.43 8.11 3i56Z1 GLY 75 HA2 -0.17 0.09 0.35 -0.51 4.01 3.77 3i56Z1 GLY 75 HA3 -0.16 0.05 0.37 -0.51 4.01 3.76 3i56Z1 THR 76 H -0.14 0.15 0.13 -0.55 8.28 7.87 3i56Z1 THR 76 HA -0.23 0.16 0.58 -0.75 4.39 4.14 3i56Z1 THR 76 HB -0.11 -0.00 0.22 -0.04 4.32 4.39 3i56Z1 THR 76 HG23 -0.15 0.01 -0.00 -0.04 1.22 1.03 3i56Z1 GLY 77 H -0.30 0.37 0.37 -0.55 8.43 8.32 3i56Z1 GLY 77 HA2 -0.03 0.47 0.31 -0.51 4.01 4.25 3i56Z1 GLY 77 HA3 -0.09 0.04 0.45 -0.51 4.01 3.89 3i56Z1 ILE 78 H -0.37 0.12 -0.62 -0.55 8.25 6.84 3i56Z1 ILE 78 HA -0.22 0.26 0.83 -0.75 4.18 4.29 3i56Z1 ILE 78 HB -0.26 -0.17 -0.04 -0.04 1.89 1.38 3i56Z1 ILE 78 HG12 -0.12 0.05 -0.16 -0.04 1.49 1.22 3i56Z1 ILE 78 HG13 -0.17 0.07 -0.30 -0.04 1.21 0.77 3i56Z1 ILE 78 HG23 -0.14 0.02 -0.14 -0.04 0.93 0.63 3i56Z1 ILE 78 HD13 -0.11 -0.01 -0.12 -0.04 0.88 0.61 3i56Z1 TRP 79 H -0.26 0.77 0.38 -0.55 7.97 8.32 3i56Z1 TRP 79 HA -0.22 0.21 0.95 -0.75 4.62 4.80 3i56Z1 TRP 79 HB2 -1.59 0.00 -0.05 -0.04 3.23 1.56 3i56Z1 TRP 79 HB3 -0.51 -0.03 -0.10 -0.04 3.23 2.55 3i56Z1 TRP 79 HD1 -0.45 0.09 -0.17 -0.04 7.22 6.64 3i56Z1 TRP 79 HE1 -0.19 0.31 -0.26 -0.04 10.20 10.01 3i56Z1 TRP 79 HE3 -0.08 -0.01 -0.45 -0.04 7.59 7.01 3i56Z1 TRP 79 HZ2 -0.10 -0.20 -0.87 -0.04 7.44 6.23 3i56Z1 TRP 79 HZ3 0.04 0.19 -0.12 -0.04 7.13 7.21 3i56Z1 TRP 79 HH2 -0.01 0.16 -0.21 -0.04 7.19 7.08 3i56Z1 GLN 80 H 0.15 0.73 0.33 -0.55 8.47 9.13 3i56Z1 GLN 80 HA 0.20 0.32 0.92 -0.75 4.36 5.04 3i56Z1 GLN 80 HB2 0.01 -0.02 -0.26 -0.04 2.15 1.84 3i56Z1 GLN 80 HB3 0.05 0.01 -0.09 -0.04 2.02 1.94 3i56Z1 GLN 80 HG2 0.10 0.02 -0.33 -0.04 2.40 2.14 3i56Z1 GLN 80 HG3 0.10 0.07 -0.44 -0.04 2.39 2.08 3i56Z1 GLN 80 HE21 0.02 -0.06 -0.03 -0.04 6.97 6.86 3i56Z1 GLN 80 HE22 0.06 0.37 -0.05 -0.04 7.69 8.03 3i56Z1 CYS 81 H 0.26 0.48 0.13 -0.55 8.50 8.82 3i56Z1 CYS 81 HA 0.22 0.35 0.71 -0.75 4.58 5.11 3i56Z1 CYS 81 HB2 0.29 0.09 0.10 -0.04 2.97 3.41 3i56Z1 CYS 81 HB3 0.24 -0.20 0.20 -0.04 2.97 3.17 3i56Z1 SER 82 H 0.15 0.77 0.33 -0.55 8.46 9.17 3i56Z1 SER 82 HA 0.10 0.15 0.56 -0.75 4.49 4.55 3i56Z1 SER 82 HB2 0.08 -0.00 0.20 -0.04 3.95 4.19 3i56Z1 SER 82 HB3 0.09 0.04 0.07 -0.04 3.93 4.09 3i56Z1 TYR 83 H 0.21 -0.14 -0.71 -0.55 8.29 7.11 3i56Z1 TYR 83 HA 0.04 0.26 0.83 -0.75 4.56 4.94 3i56Z1 TYR 83 HB2 0.04 0.06 -0.08 -0.04 3.06 3.04 3i56Z1 TYR 83 HB3 0.05 -0.21 0.13 -0.04 2.98 2.91 3i56Z1 TYR 83 HD2 0.02 -0.04 0.03 -0.04 7.15 7.12 3i56Z1 TYR 83 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 3i56Z1 CYS 84 H 0.16 -0.01 0.10 -0.55 8.50 8.20 3i56Z1 CYS 84 HA -0.17 0.28 0.64 -0.75 4.58 4.57 3i56Z1 CYS 84 HB2 -0.05 0.11 0.16 -0.04 2.97 3.15 3i56Z1 CYS 84 HB3 -0.05 -0.01 0.10 -0.04 2.97 2.96 3i56Z1 ASP 85 H 0.10 0.12 -0.25 -0.55 8.40 7.81 3i56Z1 ASP 85 HA 0.10 0.28 0.29 -0.75 4.63 4.54 3i56Z1 ASP 85 HB2 0.04 0.16 -0.07 -0.04 2.71 2.80 3i56Z1 ASP 85 HB3 0.05 -0.03 0.15 -0.04 2.70 2.84 3i56Z1 TYR 86 H 0.25 -0.12 -0.33 -0.55 8.29 7.54 3i56Z1 TYR 86 HA 0.08 0.11 0.38 -0.75 4.56 4.37 3i56Z1 TYR 86 HB2 0.04 0.01 0.05 -0.04 3.06 3.12 3i56Z1 TYR 86 HB3 0.11 -0.16 0.13 -0.04 2.98 3.02 3i56Z1 TYR 86 HD2 -0.05 -0.05 -0.04 -0.04 7.15 6.97 3i56Z1 TYR 86 HE2 -0.26 0.02 -0.06 -0.04 6.85 6.51 3i56Z1 LYS 87 H -0.04 0.19 0.28 -0.55 8.42 8.29 3i56Z1 LYS 87 HA 0.02 0.24 1.01 -0.75 4.32 4.83 3i56Z1 LYS 87 HB2 0.00 0.07 0.14 -0.04 1.87 2.04 3i56Z1 LYS 87 HB3 -0.04 -0.05 0.19 -0.04 1.79 1.86 3i56Z1 LYS 87 HG2 -0.06 0.02 -0.06 -0.04 1.46 1.31 3i56Z1 LYS 87 HG3 -0.03 0.00 -0.04 -0.04 1.46 1.35 3i56Z1 LYS 87 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.64 3i56Z1 LYS 87 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 3i56Z1 LYS 87 HE2 -0.06 -0.02 -0.08 -0.04 2.99 2.79 3i56Z1 LYS 87 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.84 3i56Z1 PHE 88 H -0.08 0.83 0.36 -0.55 8.34 8.90 3i56Z1 PHE 88 HA -0.19 0.15 0.87 -0.75 4.62 4.70 3i56Z1 PHE 88 HB2 -0.14 -0.01 0.14 -0.04 3.15 3.10 3i56Z1 PHE 88 HB3 -0.78 -0.04 -0.23 -0.04 3.06 1.98 3i56Z1 PHE 88 HD2 -0.05 0.14 -0.18 -0.04 7.28 7.16 3i56Z1 PHE 88 HE2 0.01 0.01 -0.15 -0.04 7.38 7.20 3i56Z1 PHE 88 HZ -0.12 -0.00 -0.13 -0.04 7.32 7.03 3i56Z1 THR 89 H 0.16 0.12 0.21 -0.55 8.28 8.23 3i56Z1 THR 89 HA 0.00 0.28 0.85 -0.75 4.39 4.77 3i56Z1 THR 89 HB 0.04 0.08 0.08 -0.04 4.32 4.48 3i56Z1 THR 89 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 3i56Z1 GLY 90 H 0.17 0.58 0.31 -0.55 8.43 8.95 3i56Z1 GLY 90 HA2 0.06 0.12 0.78 -0.51 4.01 4.47 3i56Z1 GLY 90 HA3 -0.09 0.00 0.43 -0.51 4.01 3.84 3i56Z1 GLY 91 H -0.02 0.23 -0.05 -0.55 8.43 8.05 3i56Z1 GLY 91 HA2 0.04 0.08 0.51 -0.51 4.01 4.13 3i56Z1 GLY 91 HA3 0.05 -0.14 0.32 -0.51 4.01 3.72 3i56Z1 SER 92 H -0.08 0.06 0.17 -0.55 8.46 8.07 3i56Z1 SER 92 HA -0.21 0.11 0.68 -0.75 4.49 4.32 3i56Z1 SER 92 HB2 -0.70 -0.05 0.12 -0.04 3.95 3.28 3i56Z1 SER 92 HB3 -1.00 0.04 0.03 -0.04 3.93 2.96 3i56Z1 TYR 93 H 0.03 -0.13 0.04 -0.55 8.29 7.68 3i56Z1 TYR 93 HA 0.25 0.26 0.76 -0.75 4.56 5.07 3i56Z1 TYR 93 HB2 0.10 -0.03 -0.05 -0.04 3.06 3.04 3i56Z1 TYR 93 HB3 0.12 0.12 0.07 -0.04 2.98 3.25 3i56Z1 TYR 93 HD2 0.04 0.04 -0.06 -0.04 7.15 7.13 3i56Z1 TYR 93 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 3i56Z1 LYS 94 H 0.21 -0.13 -0.05 -0.55 8.42 7.91 3i56Z1 LYS 94 HA -0.12 0.36 0.73 -0.75 4.32 4.54 3i56Z1 LYS 94 HB2 0.01 -0.20 -0.04 -0.04 1.87 1.60 3i56Z1 LYS 94 HB3 -0.10 0.12 -0.02 -0.04 1.79 1.75 3i56Z1 LYS 94 HG2 0.04 0.14 -0.02 -0.04 1.46 1.58 3i56Z1 LYS 94 HG3 0.11 -0.09 -0.16 -0.04 1.46 1.29 3i56Z1 LYS 94 HD2 0.03 -0.15 0.03 -0.04 1.69 1.56 3i56Z1 LYS 94 HD3 0.00 0.16 0.09 -0.04 1.68 1.89 3i56Z1 LYS 94 HE2 0.07 -0.04 -0.00 -0.04 2.99 2.98 3i56Z1 LYS 94 HE3 0.04 -0.05 0.05 -0.04 2.99 2.99 3i56Z1 PRO 95 HA -1.48 0.13 0.67 -0.51 4.44 3.25 3i56Z1 PRO 95 HB2 -0.43 0.04 -0.06 -0.04 2.28 1.80 3i56Z1 PRO 95 HB3 -1.69 0.07 -0.04 -0.04 2.02 0.31 3i56Z1 PRO 95 HG2 -0.44 -0.01 0.06 -0.04 2.03 1.59 3i56Z1 PRO 95 HG3 -0.93 0.08 -0.01 -0.04 2.03 1.13 3i56Z1 PRO 95 HD2 -0.61 0.13 0.19 -0.04 3.68 3.36 3i56Z1 PRO 95 HD3 -1.70 0.27 -0.05 -0.04 3.65 2.12 3i56Z1 GLU 96 H -0.26 0.25 -0.08 -0.55 8.60 7.96 3i56Z1 GLU 96 HA -0.06 0.15 0.79 -0.75 4.29 4.42 3i56Z1 GLU 96 HB2 -0.09 0.00 0.04 -0.04 2.09 2.00 3i56Z1 GLU 96 HB3 -0.04 0.01 -0.10 -0.04 1.99 1.82 3i56Z1 GLU 96 HG2 -0.02 0.02 -0.05 -0.04 2.34 2.24 3i56Z1 GLU 96 HG3 -0.04 0.09 -0.31 -0.04 2.34 2.03 3i56Z1 THR 97 H -0.02 0.16 0.09 -0.55 8.28 7.97 3i56Z1 THR 97 HA -0.00 0.26 0.75 -0.75 4.39 4.64 3i56Z1 THR 97 HB 0.01 0.03 0.10 -0.04 4.32 4.42 3i56Z1 THR 97 HG23 0.01 0.04 -0.03 -0.04 1.22 1.19 3i56Z1 PRO 98 HA 0.00 0.12 0.37 -0.51 4.44 4.43 3i56Z1 PRO 98 HB2 0.01 0.01 0.06 -0.04 2.28 2.33 3i56Z1 PRO 98 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 3i56Z1 PRO 98 HG2 0.01 0.07 0.09 -0.04 2.03 2.17 3i56Z1 PRO 98 HG3 0.01 0.10 0.09 -0.04 2.03 2.18 3i56Z1 PRO 98 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 3i56Z1 PRO 98 HD3 0.01 0.21 0.25 -0.04 3.65 4.08 3i56Z1 GLY 99 H 0.01 0.06 -0.38 -0.55 8.43 7.57 3i56Z1 GLY 99 HA2 0.01 0.17 0.52 -0.51 4.01 4.20 3i56Z1 GLY 99 HA3 0.01 0.07 0.24 -0.51 4.01 3.81 3i56Z1 GLY 100 H 0.00 0.26 -0.18 -0.55 8.43 7.97 3i56Z1 GLY 100 HA2 0.01 0.14 0.54 -0.51 4.01 4.19 3i56Z1 GLY 100 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 3i56Z1 LYS 101 H -0.00 0.31 -0.20 -0.55 8.42 7.97 3i56Z1 LYS 101 HA -0.00 0.11 0.46 -0.75 4.32 4.14 3i56Z1 LYS 101 HB2 -0.00 0.11 0.01 -0.04 1.87 1.95 3i56Z1 LYS 101 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 3i56Z1 LYS 101 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.37 3i56Z1 LYS 101 HG3 -0.01 0.04 -0.12 -0.04 1.46 1.32 3i56Z1 LYS 101 HD2 -0.01 -0.02 -0.11 -0.04 1.69 1.51 3i56Z1 LYS 101 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 3i56Z1 LYS 101 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.86 3i56Z1 LYS 101 HE3 -0.02 -0.01 -0.19 -0.04 2.99 2.73 3i56Z1 THR 102 H 0.00 0.15 -0.50 -0.55 8.28 7.38 3i56Z1 THR 102 HA 0.00 0.08 0.43 -0.75 4.39 4.14 3i56Z1 THR 102 HB 0.00 0.13 0.01 -0.04 4.32 4.43 3i56Z1 THR 102 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20 3i56Z1 VAL 103 H 0.00 0.20 -0.44 -0.55 8.24 7.46 3i56Z1 VAL 103 HA 0.00 0.03 0.32 -0.75 4.13 3.73 3i56Z1 VAL 103 HB 0.01 0.10 0.07 -0.04 2.12 2.26 3i56Z1 VAL 103 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 3i56Z1 VAL 103 HG23 0.01 -0.02 0.09 -0.04 0.95 0.99 3i56Z1 ARG 104 H 0.00 0.16 -0.27 -0.55 8.46 7.80 3i56Z1 ARG 104 HA -0.00 0.04 0.28 -0.75 4.34 3.91 3i56Z1 ARG 104 HB2 -0.00 0.07 0.06 -0.04 1.90 1.99 3i56Z1 ARG 104 HB3 -0.01 0.01 0.01 -0.04 1.80 1.77 3i56Z1 ARG 104 HG2 -0.00 -0.00 0.03 -0.04 1.67 1.65 3i56Z1 ARG 104 HG3 -0.00 -0.00 0.08 -0.04 1.67 1.71 3i56Z1 ARG 104 HD2 -0.01 0.06 0.08 -0.04 3.22 3.31 3i56Z1 ARG 104 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.18 3i56Z1 ARG 105 H -0.00 0.12 -0.34 -0.55 8.46 7.69 3i56Z1 ARG 105 HA -0.00 0.00 0.28 -0.75 4.34 3.86 3i56Z1 ARG 105 HB2 0.00 0.17 0.13 -0.04 1.90 2.16 3i56Z1 ARG 105 HB3 -0.00 -0.03 -0.03 -0.04 1.80 1.70 3i56Z1 ARG 105 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.62 3i56Z1 ARG 105 HG3 -0.00 0.06 0.07 -0.04 1.67 1.76 3i56Z1 ARG 105 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.18 3i56Z1 ARG 105 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 3i56Z1 SER 106 H 0.00 0.19 -0.13 -0.55 8.46 7.98 3i56Z1 SER 106 HA 0.00 0.09 0.38 -0.75 4.49 4.21 3i56Z1 SER 106 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 3i56Z1 SER 106 HB3 0.00 -0.04 0.03 -0.04 3.93 3.88