============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 9 0.840 -6.284 -3.966 -8.636 -99.200 -91.000 TYR 18 0.840 7.487 -11.602 2.267 -99.200 -91.000 TYR 29 0.840 3.204 -0.033 0.939 -99.200 -91.000 PHE 35 1.000 1.217 2.443 -2.225 -99.200 -91.000 HIS 50 0.900 13.581 1.451 0.723 -99.200 -91.000 PHE 51 1.000 8.461 -0.659 -5.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iy6A2 ALA 3 HA 0.02 -0.09 0.21 -0.75 4.34 3.73 1iy6A2 ALA 3 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1iy6A2 VAL 4 H 0.04 0.08 0.12 -0.55 8.24 7.93 1iy6A2 VAL 4 HA 0.01 0.24 0.89 -0.75 4.13 4.52 1iy6A2 VAL 4 HB 0.01 -0.01 0.15 -0.04 2.12 2.23 1iy6A2 VAL 4 HG13 0.02 0.05 -0.05 -0.04 0.97 0.95 1iy6A2 VAL 4 HG23 0.04 -0.00 -0.02 -0.04 0.95 0.93 1iy6A2 SER 5 H 0.02 -0.09 0.08 -0.55 8.46 7.93 1iy6A2 SER 5 HA 0.00 0.05 0.23 -0.75 4.49 4.02 1iy6A2 SER 5 HB2 -0.02 -0.07 0.23 -0.04 3.95 4.05 1iy6A2 SER 5 HB3 -0.01 0.13 0.42 -0.04 3.93 4.42 1iy6A2 VAL 6 H 0.03 0.10 0.13 -0.55 8.24 7.95 1iy6A2 VAL 6 HA 0.02 0.18 0.80 -0.75 4.13 4.38 1iy6A2 VAL 6 HB 0.09 0.08 -0.17 -0.04 2.12 2.08 1iy6A2 VAL 6 HG13 0.09 -0.00 0.06 -0.04 0.97 1.08 1iy6A2 VAL 6 HG23 0.11 -0.03 -0.15 -0.04 0.95 0.84 1iy6A2 ASP 7 H -0.00 0.22 0.01 -0.55 8.40 8.08 1iy6A2 ASP 7 HA 0.00 0.18 0.82 -0.75 4.63 4.88 1iy6A2 ASP 7 HB2 -0.02 0.01 0.14 -0.04 2.71 2.80 1iy6A2 ASP 7 HB3 -0.02 0.02 0.19 -0.04 2.70 2.86 1iy6A2 CYS 8 H 0.01 0.37 -0.21 -0.55 8.50 8.12 1iy6A2 CYS 8 HA -0.05 0.24 0.84 -0.75 4.58 4.86 1iy6A2 CYS 8 HB2 0.02 -0.04 -0.14 -0.04 2.97 2.76 1iy6A2 CYS 8 HB3 0.00 0.05 0.07 -0.04 2.97 3.05 1iy6A2 SER 9 H 0.01 0.15 -0.17 -0.55 8.46 7.91 1iy6A2 SER 9 HA 0.01 0.16 0.49 -0.75 4.49 4.39 1iy6A2 SER 9 HB2 0.01 0.03 0.04 -0.04 3.95 4.00 1iy6A2 SER 9 HB3 0.00 0.07 0.14 -0.04 3.93 4.11 1iy6A2 GLU 10 H 0.09 -0.01 -0.99 -0.55 8.60 7.15 1iy6A2 GLU 10 HA 0.05 0.20 0.62 -0.75 4.29 4.40 1iy6A2 GLU 10 HB2 0.06 -0.07 -0.29 -0.04 2.09 1.75 1iy6A2 GLU 10 HB3 0.13 0.00 0.04 -0.04 1.99 2.11 1iy6A2 GLU 10 HG2 0.03 0.05 0.14 -0.04 2.34 2.52 1iy6A2 GLU 10 HG3 0.03 0.00 -0.00 -0.04 2.34 2.33 1iy6A2 TYR 11 H 0.15 0.26 -0.14 -0.55 8.29 8.01 1iy6A2 TYR 11 HA -0.00 0.24 0.82 -0.75 4.56 4.87 1iy6A2 TYR 11 HB2 0.00 -0.08 0.07 -0.04 3.06 3.02 1iy6A2 TYR 11 HB3 -0.00 -0.05 0.23 -0.04 2.98 3.12 1iy6A2 TYR 11 HD2 0.01 0.00 -0.14 -0.04 7.15 6.98 1iy6A2 TYR 11 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1iy6A2 PRO 12 HA -0.01 0.08 0.42 -0.51 4.44 4.42 1iy6A2 PRO 12 HB2 -0.03 0.02 0.12 -0.04 2.28 2.35 1iy6A2 PRO 12 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 1iy6A2 PRO 12 HG2 -0.03 0.04 0.03 -0.04 2.03 2.03 1iy6A2 PRO 12 HG3 -0.01 0.07 -0.02 -0.04 2.03 2.03 1iy6A2 PRO 12 HD2 -0.03 0.31 -0.49 -0.04 3.68 3.43 1iy6A2 PRO 12 HD3 0.04 -0.07 -0.41 -0.04 3.65 3.16 1iy6A2 LYS 13 H -0.02 0.34 0.05 -0.55 8.42 8.23 1iy6A2 LYS 13 HA -0.05 0.09 0.55 -0.75 4.32 4.16 1iy6A2 LYS 13 HB2 -0.09 -0.08 0.01 -0.04 1.87 1.68 1iy6A2 LYS 13 HB3 -0.12 0.18 -0.16 -0.04 1.79 1.64 1iy6A2 LYS 13 HG2 -0.21 0.03 -0.53 -0.04 1.46 0.70 1iy6A2 LYS 13 HG3 -0.09 -0.05 0.10 -0.04 1.46 1.37 1iy6A2 LYS 13 HD2 -0.26 0.04 -0.09 -0.04 1.69 1.34 1iy6A2 LYS 13 HD3 -0.80 0.03 -0.10 -0.04 1.68 0.77 1iy6A2 LYS 13 HE2 -0.24 0.01 -0.03 -0.04 2.99 2.68 1iy6A2 LYS 13 HE3 -0.09 -0.05 -0.01 -0.04 2.99 2.80 1iy6A2 CYS 14 H -0.02 0.23 0.02 -0.55 8.50 8.18 1iy6A2 CYS 14 HA -0.00 0.15 0.64 -0.75 4.58 4.60 1iy6A2 CYS 14 HB2 -0.01 0.06 0.12 -0.04 2.97 3.10 1iy6A2 CYS 14 HB3 -0.01 -0.00 0.17 -0.04 2.97 3.09 1iy6A2 ALA 15 H -0.02 0.13 -0.87 -0.55 8.40 7.09 1iy6A2 ALA 15 HA -0.01 0.23 0.75 -0.75 4.34 4.56 1iy6A2 ALA 15 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.43 1iy6A2 CYS 16 H 0.00 0.16 -0.54 -0.55 8.50 7.58 1iy6A2 CYS 16 HA 0.01 0.15 0.63 -0.75 4.58 4.61 1iy6A2 CYS 16 HB2 0.02 0.03 -0.07 -0.04 2.97 2.91 1iy6A2 CYS 16 HB3 0.03 -0.17 0.01 -0.04 2.97 2.80 1iy6A2 THR 17 H 0.02 0.01 0.06 -0.55 8.28 7.83 1iy6A2 THR 17 HA 0.01 0.25 0.73 -0.75 4.39 4.64 1iy6A2 THR 17 HB 0.02 0.01 0.11 -0.04 4.32 4.43 1iy6A2 THR 17 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 1iy6A2 MET 18 H 0.03 0.09 0.03 -0.55 8.47 8.07 1iy6A2 MET 18 HA 0.03 0.19 0.58 -0.75 4.52 4.56 1iy6A2 MET 18 HB2 0.04 -0.05 -0.05 -0.04 2.15 2.05 1iy6A2 MET 18 HB3 0.07 0.00 0.17 -0.04 2.03 2.24 1iy6A2 MET 18 HG2 0.03 0.30 -0.17 -0.04 2.63 2.74 1iy6A2 MET 18 HG3 0.04 -0.03 -0.05 -0.04 2.56 2.48 1iy6A2 MET 18 HE3 0.02 0.01 0.03 -0.04 2.10 2.12 1iy6A2 GLU 19 H 0.03 0.01 -0.03 -0.55 8.60 8.07 1iy6A2 GLU 19 HA 0.06 0.05 0.45 -0.75 4.29 4.10 1iy6A2 GLU 19 HB2 0.04 -0.02 0.11 -0.04 2.09 2.17 1iy6A2 GLU 19 HB3 0.03 -0.10 0.07 -0.04 1.99 1.95 1iy6A2 GLU 19 HG2 0.03 -0.09 -0.06 -0.04 2.34 2.18 1iy6A2 GLU 19 HG3 0.04 0.15 -0.27 -0.04 2.34 2.22 1iy6A2 TYR 20 H 0.14 0.09 0.21 -0.55 8.29 8.19 1iy6A2 TYR 20 HA -0.01 0.18 0.78 -0.75 4.56 4.75 1iy6A2 TYR 20 HB2 -0.01 0.02 0.18 -0.04 3.06 3.21 1iy6A2 TYR 20 HB3 -0.02 -0.03 0.21 -0.04 2.98 3.10 1iy6A2 TYR 20 HD2 -0.02 0.01 -0.06 -0.04 7.15 7.04 1iy6A2 TYR 20 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.78 1iy6A2 ARG 21 H -0.29 0.60 0.10 -0.55 8.46 8.32 1iy6A2 ARG 21 HA -0.09 0.12 0.50 -0.75 4.34 4.11 1iy6A2 ARG 21 HB2 -0.04 -0.02 -0.37 -0.04 1.90 1.43 1iy6A2 ARG 21 HB3 -0.10 -0.29 0.14 -0.04 1.80 1.51 1iy6A2 ARG 21 HG2 -0.17 -0.10 -0.04 -0.04 1.67 1.32 1iy6A2 ARG 21 HG3 -0.14 0.10 0.06 -0.04 1.67 1.65 1iy6A2 ARG 21 HD2 -0.02 -0.12 -0.02 -0.04 3.22 3.02 1iy6A2 ARG 21 HD3 -0.03 0.02 0.02 -0.04 3.22 3.18 1iy6A2 PRO 22 HA -0.27 0.46 0.49 -0.51 4.44 4.62 1iy6A2 PRO 22 HB2 -0.16 -0.02 -0.14 -0.04 2.28 1.92 1iy6A2 PRO 22 HB3 -0.21 0.05 0.02 -0.04 2.02 1.84 1iy6A2 PRO 22 HG2 -0.08 -0.02 0.09 -0.04 2.03 1.97 1iy6A2 PRO 22 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1iy6A2 PRO 22 HD2 -0.09 0.11 0.08 -0.04 3.68 3.74 1iy6A2 PRO 22 HD3 -0.20 0.12 -0.03 -0.04 3.65 3.50 1iy6A2 LEU 23 H -0.54 0.27 0.25 -0.55 8.37 7.80 1iy6A2 LEU 23 HA -0.53 -0.01 1.00 -0.75 4.35 4.05 1iy6A2 LEU 23 HB2 -0.60 -0.06 0.01 -0.04 1.64 0.96 1iy6A2 LEU 23 HB3 -0.48 0.01 -0.11 -0.04 1.64 1.03 1iy6A2 LEU 23 HG -0.52 0.04 -0.37 -0.04 1.64 0.75 1iy6A2 LEU 23 HD13 -0.26 -0.01 -0.09 -0.04 0.93 0.52 1iy6A2 LEU 23 HD23 -1.86 0.04 0.00 -0.04 0.89 -0.97 1iy6A2 CYS 24 H -0.22 0.17 0.10 -0.55 8.50 8.01 1iy6A2 CYS 24 HA -0.19 0.36 0.94 -0.75 4.58 4.95 1iy6A2 CYS 24 HB2 0.20 0.34 0.03 -0.04 2.97 3.51 1iy6A2 CYS 24 HB3 0.15 -0.32 0.24 -0.04 2.97 3.00 1iy6A2 GLY 25 H 0.12 0.40 0.21 -0.55 8.43 8.62 1iy6A2 GLY 25 HA2 0.40 0.26 0.59 -0.51 4.01 4.76 1iy6A2 GLY 25 HA3 0.61 -0.04 0.35 -0.51 4.01 4.42 1iy6A2 SER 26 H 0.24 0.29 -0.47 -0.55 8.46 7.97 1iy6A2 SER 26 HA 0.10 0.10 0.15 -0.75 4.49 4.09 1iy6A2 SER 26 HB2 0.12 0.06 -0.11 -0.04 3.95 3.97 1iy6A2 SER 26 HB3 0.10 0.03 -0.08 -0.04 3.93 3.94 1iy6A2 ASP 27 H 0.16 -0.10 -0.86 -0.55 8.40 7.06 1iy6A2 ASP 27 HA 0.06 0.17 0.43 -0.75 4.63 4.54 1iy6A2 ASP 27 HB2 0.06 0.06 0.06 -0.04 2.71 2.85 1iy6A2 ASP 27 HB3 0.08 -0.04 -0.02 -0.04 2.70 2.68 1iy6A2 ASN 28 H 0.09 0.29 -0.76 -0.55 8.53 7.60 1iy6A2 ASN 28 HA 0.04 0.02 0.21 -0.75 4.76 4.27 1iy6A2 ASN 28 HB2 0.04 0.03 -0.57 -0.04 2.88 2.33 1iy6A2 ASN 28 HB3 0.03 -0.03 0.30 -0.04 2.79 3.04 1iy6A2 ASN 28 HD21 0.00 -0.04 0.05 -0.04 7.03 7.00 1iy6A2 ASN 28 HD22 -0.01 -0.00 -0.00 -0.04 7.74 7.69 1iy6A2 LYS 29 H 0.11 0.21 -0.12 -0.55 8.42 8.07 1iy6A2 LYS 29 HA 0.05 0.22 0.82 -0.75 4.32 4.66 1iy6A2 LYS 29 HB2 0.12 0.05 -0.31 -0.04 1.87 1.68 1iy6A2 LYS 29 HB3 0.21 -0.09 -0.16 -0.04 1.79 1.71 1iy6A2 LYS 29 HG2 0.07 -0.10 0.10 -0.04 1.46 1.49 1iy6A2 LYS 29 HG3 0.06 0.14 0.01 -0.04 1.46 1.62 1iy6A2 LYS 29 HD2 0.09 -0.04 -0.08 -0.04 1.69 1.62 1iy6A2 LYS 29 HD3 0.09 -0.02 -0.04 -0.04 1.68 1.66 1iy6A2 LYS 29 HE2 0.04 0.07 -0.02 -0.04 2.99 3.04 1iy6A2 LYS 29 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1iy6A2 THR 30 H 0.03 0.22 0.13 -0.55 8.28 8.11 1iy6A2 THR 30 HA -0.33 0.49 1.10 -0.75 4.39 4.89 1iy6A2 THR 30 HB -0.06 -0.00 0.10 -0.04 4.32 4.31 1iy6A2 THR 30 HG23 -0.18 0.07 -0.21 -0.04 1.22 0.85 1iy6A2 TYR 31 H -1.05 0.47 0.31 -0.55 8.29 7.47 1iy6A2 TYR 31 HA -0.00 0.20 0.78 -0.75 4.56 4.79 1iy6A2 TYR 31 HB2 0.02 -0.11 0.04 -0.04 3.06 2.96 1iy6A2 TYR 31 HB3 0.06 0.05 0.01 -0.04 2.98 3.06 1iy6A2 TYR 31 HD2 0.04 -0.01 -0.21 -0.04 7.15 6.93 1iy6A2 TYR 31 HE2 -0.23 -0.05 -0.05 -0.04 6.85 6.48 1iy6A2 GLY 32 H 0.08 0.14 0.19 -0.55 8.43 8.30 1iy6A2 GLY 32 HA2 -0.18 0.11 0.44 -0.51 4.01 3.87 1iy6A2 GLY 32 HA3 -0.06 0.05 0.33 -0.51 4.01 3.82 1iy6A2 ASN 33 H 0.12 -0.01 -0.16 -0.55 8.53 7.93 1iy6A2 ASN 33 HA -0.03 0.42 0.42 -0.75 4.76 4.81 1iy6A2 ASN 33 HB2 0.03 -0.15 0.08 -0.04 2.88 2.79 1iy6A2 ASN 33 HB3 -0.02 0.53 0.07 -0.04 2.79 3.34 1iy6A2 ASN 33 HD21 0.01 0.29 -0.06 -0.04 7.03 7.22 1iy6A2 ASN 33 HD22 0.02 0.01 -0.18 -0.04 7.74 7.56 1iy6A2 LYS 34 H 0.04 0.30 0.12 -0.55 8.42 8.33 1iy6A2 LYS 34 HA 0.21 0.07 0.40 -0.75 4.32 4.25 1iy6A2 LYS 34 HB2 0.05 0.04 0.13 -0.04 1.87 2.05 1iy6A2 LYS 34 HB3 0.09 0.06 -0.01 -0.04 1.79 1.89 1iy6A2 LYS 34 HG2 0.14 -0.03 0.05 -0.04 1.46 1.58 1iy6A2 LYS 34 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 1iy6A2 LYS 34 HD2 0.08 0.05 -0.01 -0.04 1.69 1.77 1iy6A2 LYS 34 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 1iy6A2 LYS 34 HE2 0.07 0.03 -0.04 -0.04 2.99 3.02 1iy6A2 LYS 34 HE3 0.17 -0.04 -0.04 -0.04 2.99 3.04 1iy6A2 CYS 35 H 0.09 0.04 -0.66 -0.55 8.50 7.42 1iy6A2 CYS 35 HA 0.13 0.19 0.49 -0.75 4.58 4.64 1iy6A2 CYS 35 HB2 0.09 0.02 0.04 -0.04 2.97 3.08 1iy6A2 CYS 35 HB3 0.06 -0.04 -0.01 -0.04 2.97 2.94 1iy6A2 ASN 36 H 0.09 0.29 -0.13 -0.55 8.53 8.23 1iy6A2 ASN 36 HA 0.01 0.16 0.58 -0.75 4.76 4.75 1iy6A2 ASN 36 HB2 0.08 -0.06 0.17 -0.04 2.88 3.03 1iy6A2 ASN 36 HB3 0.12 -0.01 0.05 -0.04 2.79 2.90 1iy6A2 ASN 36 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 1iy6A2 ASN 36 HD22 0.02 0.10 0.04 -0.04 7.74 7.85 1iy6A2 PHE 37 H 0.12 0.19 -0.37 -0.55 8.34 7.73 1iy6A2 PHE 37 HA -0.64 0.09 0.48 -0.75 4.62 3.81 1iy6A2 PHE 37 HB2 -0.39 -0.01 0.02 -0.04 3.15 2.73 1iy6A2 PHE 37 HB3 -0.10 0.10 0.12 -0.04 3.06 3.14 1iy6A2 PHE 37 HD2 -0.92 -0.02 -0.10 -0.04 7.28 6.20 1iy6A2 PHE 37 HE2 0.00 0.05 -0.09 -0.04 7.38 7.30 1iy6A2 PHE 37 HZ 0.04 -0.18 -0.42 -0.04 7.32 6.72 1iy6A2 CYS 38 H 0.06 0.51 -0.09 -0.55 8.50 8.43 1iy6A2 CYS 38 HA -0.19 0.08 0.47 -0.75 4.58 4.18 1iy6A2 CYS 38 HB2 0.12 0.10 0.15 -0.04 2.97 3.31 1iy6A2 CYS 38 HB3 0.09 0.05 0.12 -0.04 2.97 3.18 1iy6A2 CYS 39 H -0.06 0.12 -0.65 -0.55 8.50 7.36 1iy6A2 CYS 39 HA -0.04 0.07 0.51 -0.75 4.58 4.36 1iy6A2 CYS 39 HB2 -0.01 0.10 0.06 -0.04 2.97 3.08 1iy6A2 CYS 39 HB3 -0.03 0.00 0.19 -0.04 2.97 3.09 1iy6A2 ALA 40 H -0.16 0.44 -0.16 -0.55 8.40 7.97 1iy6A2 ALA 40 HA -0.09 0.11 0.52 -0.75 4.34 4.13 1iy6A2 ALA 40 HB3 -0.14 0.05 0.10 -0.04 1.41 1.38 1iy6A2 VAL 41 H -0.29 0.24 -0.54 -0.55 8.24 7.11 1iy6A2 VAL 41 HA -0.25 -0.05 0.54 -0.75 4.13 3.62 1iy6A2 VAL 41 HB -0.31 0.00 0.13 -0.04 2.12 1.91 1iy6A2 VAL 41 HG13 -0.17 0.01 -0.15 -0.04 0.97 0.62 1iy6A2 VAL 41 HG23 -0.99 -0.01 -0.10 -0.04 0.95 -0.20 1iy6A2 VAL 42 H -0.12 0.38 -0.31 -0.55 8.24 7.64 1iy6A2 VAL 42 HA -0.05 0.12 0.55 -0.75 4.13 4.00 1iy6A2 VAL 42 HB -0.04 0.05 0.07 -0.04 2.12 2.15 1iy6A2 VAL 42 HG13 -0.02 -0.01 0.05 -0.04 0.97 0.95 1iy6A2 VAL 42 HG23 -0.03 -0.04 -0.07 -0.04 0.95 0.77 1iy6A2 GLU 43 H -0.08 0.11 -0.52 -0.55 8.60 7.57 1iy6A2 GLU 43 HA -0.04 0.18 0.75 -0.75 4.29 4.43 1iy6A2 GLU 43 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 1iy6A2 GLU 43 HB3 -0.04 0.11 0.10 -0.04 1.99 2.12 1iy6A2 GLU 43 HG2 -0.05 -0.06 0.03 -0.04 2.34 2.21 1iy6A2 GLU 43 HG3 -0.07 0.08 0.12 -0.04 2.34 2.42 1iy6A2 SER 44 H -0.08 0.17 -0.30 -0.55 8.46 7.71 1iy6A2 SER 44 HA -0.04 0.23 0.78 -0.75 4.49 4.71 1iy6A2 SER 44 HB2 -0.07 0.26 0.19 -0.04 3.95 4.30 1iy6A2 SER 44 HB3 -0.07 -0.41 0.20 -0.04 3.93 3.62 1iy6A2 ASN 45 H -0.05 0.15 -0.59 -0.55 8.53 7.50 1iy6A2 ASN 45 HA -0.03 0.05 0.25 -0.75 4.76 4.27 1iy6A2 ASN 45 HB2 -0.02 -0.04 -0.28 -0.04 2.88 2.50 1iy6A2 ASN 45 HB3 -0.02 0.22 0.19 -0.04 2.79 3.14 1iy6A2 ASN 45 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 1iy6A2 ASN 45 HD22 -0.01 -0.04 0.05 -0.04 7.74 7.70 1iy6A2 GLY 46 H -0.07 0.04 -0.27 -0.55 8.43 7.58 1iy6A2 GLY 46 HA2 -0.09 -0.03 0.32 -0.51 4.01 3.70 1iy6A2 GLY 46 HA3 -0.04 0.16 0.75 -0.51 4.01 4.36 1iy6A2 THR 47 H -0.06 -0.02 -0.19 -0.55 8.28 7.46 1iy6A2 THR 47 HA -0.01 0.14 0.49 -0.75 4.39 4.25 1iy6A2 THR 47 HB -0.03 -0.11 0.13 -0.04 4.32 4.26 1iy6A2 THR 47 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.12 1iy6A2 LEU 48 H -0.11 -0.03 -0.07 -0.55 8.37 7.62 1iy6A2 LEU 48 HA 0.01 0.01 0.44 -0.75 4.35 4.07 1iy6A2 LEU 48 HB2 -0.17 0.04 -0.06 -0.04 1.64 1.41 1iy6A2 LEU 48 HB3 -0.47 0.02 -0.12 -0.04 1.64 1.03 1iy6A2 LEU 48 HG 0.16 -0.08 0.07 -0.04 1.64 1.76 1iy6A2 LEU 48 HD13 0.04 0.01 -0.04 -0.04 0.93 0.89 1iy6A2 LEU 48 HD23 -0.34 0.01 -0.02 -0.04 0.89 0.49 1iy6A2 THR 49 H 0.22 -0.05 0.15 -0.55 8.28 8.04 1iy6A2 THR 49 HA 0.39 0.22 0.61 -0.75 4.39 4.85 1iy6A2 THR 49 HB 0.15 -0.13 0.20 -0.04 4.32 4.49 1iy6A2 THR 49 HG23 0.06 0.11 -0.26 -0.04 1.22 1.09 1iy6A2 LEU 50 H 0.18 0.27 0.16 -0.55 8.37 8.44 1iy6A2 LEU 50 HA 0.10 0.14 0.89 -0.75 4.35 4.73 1iy6A2 LEU 50 HB2 -0.02 -0.01 -0.07 -0.04 1.64 1.50 1iy6A2 LEU 50 HB3 0.04 0.05 0.04 -0.04 1.64 1.73 1iy6A2 LEU 50 HG 0.02 0.10 -0.32 -0.04 1.64 1.40 1iy6A2 LEU 50 HD13 0.19 -0.02 -0.07 -0.04 0.93 0.99 1iy6A2 LEU 50 HD23 -0.19 0.01 -0.10 -0.04 0.89 0.57 1iy6A2 SER 51 H 0.10 0.14 0.17 -0.55 8.46 8.32 1iy6A2 SER 51 HA 0.06 0.15 0.69 -0.75 4.49 4.64 1iy6A2 SER 51 HB2 0.08 0.03 -0.02 -0.04 3.95 4.00 1iy6A2 SER 51 HB3 0.11 0.03 -0.52 -0.04 3.93 3.51 1iy6A2 HIS 52 H 0.12 0.21 0.12 -0.55 8.41 8.32 1iy6A2 HIS 52 HA 0.03 0.07 0.55 -0.75 4.63 4.53 1iy6A2 HIS 52 HB2 0.01 0.13 -0.02 -0.04 3.26 3.35 1iy6A2 HIS 52 HB3 0.01 -0.06 -0.13 -0.04 3.20 2.98 1iy6A2 HIS 52 HD2 0.01 -0.04 -0.04 -0.04 6.97 6.86 1iy6A2 HIS 52 HE1 -0.02 0.08 -0.40 -0.04 7.75 7.37 1iy6A2 PHE 53 H -0.00 0.13 0.07 -0.55 8.34 7.99 1iy6A2 PHE 53 HA -0.24 -0.16 0.48 -0.75 4.62 3.95 1iy6A2 PHE 53 HB2 -0.19 0.00 0.17 -0.04 3.15 3.09 1iy6A2 PHE 53 HB3 -0.19 0.06 -0.01 -0.04 3.06 2.88 1iy6A2 PHE 53 HD2 -0.13 -0.04 -0.01 -0.04 7.28 7.06 1iy6A2 PHE 53 HE2 -0.12 -0.01 -0.04 -0.04 7.38 7.17 1iy6A2 PHE 53 HZ -0.08 -0.01 -0.03 -0.04 7.32 7.15 1iy6A2 GLY 54 H -0.33 0.01 0.42 -0.55 8.43 7.98 1iy6A2 GLY 54 HA2 -0.14 0.02 0.38 -0.51 4.01 3.76 1iy6A2 GLY 54 HA3 -0.13 0.20 0.90 -0.51 4.01 4.47 1iy6A2 LYS 55 H 0.03 0.08 0.11 -0.55 8.42 8.09 1iy6A2 LYS 55 HA -0.03 -0.00 0.36 -0.75 4.32 3.90 1iy6A2 LYS 55 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 1iy6A2 LYS 55 HB3 0.03 0.04 -0.01 -0.04 1.79 1.80 1iy6A2 LYS 55 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.32 1iy6A2 LYS 55 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.39 1iy6A2 LYS 55 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1iy6A2 LYS 55 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.65 1iy6A2 LYS 55 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 1iy6A2 LYS 55 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1iy6A2 CYS 56 H -0.01 0.07 -0.04 -0.55 8.50 7.97 1iy6A2 CYS 56 HA -0.14 0.20 0.27 -0.75 4.58 4.16 1iy6A2 CYS 56 HB2 -0.02 0.00 -0.07 -0.04 2.97 2.84 1iy6A2 CYS 56 HB3 -0.04 0.04 -0.08 -0.04 2.97 2.85