============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 32 0.900 -1.476 6.842 -12.057 -99.200 -91.000 PHE 58 1.000 0.160 -6.624 -10.109 -99.200 -91.000 TYR 70 0.840 2.127 -11.276 -9.972 -99.200 -91.000 HIS 84 0.900 -11.337 -21.198 -7.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l1iA4 GLN 1 HA 0.00 -0.06 0.17 -0.75 4.36 3.72 1l1iA4 GLN 1 HB2 0.00 -0.03 -0.00 -0.04 2.15 2.08 1l1iA4 GLN 1 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 1l1iA4 GLN 1 HG2 0.00 -0.01 0.01 -0.04 2.40 2.37 1l1iA4 GLN 1 HG3 0.00 -0.02 0.01 -0.04 2.39 2.34 1l1iA4 GLN 1 HE21 0.00 -0.06 -0.07 -0.04 6.97 6.80 1l1iA4 GLN 1 HE22 0.00 0.03 -0.03 -0.04 7.69 7.64 1l1iA4 CYS 2 H 0.00 0.14 0.03 -0.55 8.50 8.13 1l1iA4 CYS 2 HA 0.00 0.14 0.94 -0.75 4.58 4.91 1l1iA4 CYS 2 HB2 0.00 -0.06 0.21 -0.04 2.97 3.08 1l1iA4 CYS 2 HB3 0.00 0.19 -0.05 -0.04 2.97 3.08 1l1iA4 THR 3 H 0.00 0.09 -0.23 -0.55 8.28 7.60 1l1iA4 THR 3 HA 0.00 0.35 0.79 -0.75 4.39 4.78 1l1iA4 THR 3 HB 0.00 0.05 0.00 -0.04 4.32 4.33 1l1iA4 THR 3 HG23 0.00 -0.05 0.03 -0.04 1.22 1.16 1l1iA4 GLY 4 H 0.00 0.24 -0.01 -0.55 8.43 8.11 1l1iA4 GLY 4 HA2 0.00 0.19 0.84 -0.51 4.01 4.53 1l1iA4 GLY 4 HA3 0.00 -0.12 0.36 -0.51 4.01 3.75 1l1iA4 GLY 5 H -0.00 0.05 0.10 -0.55 8.43 8.04 1l1iA4 GLY 5 HA2 -0.00 0.18 0.52 -0.51 4.01 4.20 1l1iA4 GLY 5 HA3 -0.00 -0.07 0.44 -0.51 4.01 3.87 1l1iA4 ALA 6 H -0.01 0.11 0.08 -0.55 8.40 8.04 1l1iA4 ALA 6 HA -0.00 0.40 0.46 -0.75 4.34 4.45 1l1iA4 ALA 6 HB3 -0.02 -0.00 0.19 -0.04 1.41 1.53 1l1iA4 ASP 7 H 0.01 0.61 -0.62 -0.55 8.40 7.85 1l1iA4 ASP 7 HA 0.02 0.07 0.54 -0.75 4.63 4.51 1l1iA4 ASP 7 HB2 0.01 0.01 -0.05 -0.04 2.71 2.64 1l1iA4 ASP 7 HB3 0.01 0.12 -0.14 -0.04 2.70 2.65 1l1iA4 CYS 8 H 0.01 0.20 -0.01 -0.55 8.50 8.16 1l1iA4 CYS 8 HA 0.01 0.14 0.84 -0.75 4.58 4.81 1l1iA4 CYS 8 HB2 0.02 0.13 -0.07 -0.04 2.97 3.01 1l1iA4 CYS 8 HB3 0.01 -0.01 0.25 -0.04 2.97 3.18 1l1iA4 THR 9 H 0.01 0.19 0.04 -0.55 8.28 7.97 1l1iA4 THR 9 HA 0.01 0.13 0.55 -0.75 4.39 4.32 1l1iA4 THR 9 HB 0.00 0.10 -0.02 -0.04 4.32 4.36 1l1iA4 THR 9 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 1l1iA4 SER 10 H 0.00 0.11 0.03 -0.55 8.46 8.06 1l1iA4 SER 10 HA 0.00 -0.01 0.35 -0.75 4.49 4.07 1l1iA4 SER 10 HB2 0.00 -0.06 0.01 -0.04 3.95 3.87 1l1iA4 SER 10 HB3 0.00 0.01 -0.42 -0.04 3.93 3.48 1l1iA4 CYS 11 H 0.00 0.73 -0.33 -0.55 8.50 8.36 1l1iA4 CYS 11 HA 0.00 -0.02 0.52 -0.75 4.58 4.33 1l1iA4 CYS 11 HB2 0.00 0.08 0.02 -0.04 2.97 3.03 1l1iA4 CYS 11 HB3 0.00 -0.03 -0.04 -0.04 2.97 2.86 1l1iA4 THR 12 H 0.00 0.01 0.20 -0.55 8.28 7.93 1l1iA4 THR 12 HA 0.00 0.16 0.81 -0.75 4.39 4.60 1l1iA4 THR 12 HB -0.00 0.03 -0.07 -0.04 4.32 4.24 1l1iA4 THR 12 HG23 0.00 0.03 -0.16 -0.04 1.22 1.06 1l1iA4 GLY 13 H -0.00 -0.07 0.12 -0.55 8.43 7.94 1l1iA4 GLY 13 HA2 -0.00 0.09 0.43 -0.51 4.01 4.02 1l1iA4 GLY 13 HA3 -0.00 0.02 0.40 -0.51 4.01 3.91 1l1iA4 ALA 14 H -0.00 0.14 0.06 -0.55 8.40 8.05 1l1iA4 ALA 14 HA -0.00 0.20 0.95 -0.75 4.34 4.74 1l1iA4 ALA 14 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.35 1l1iA4 CYS 15 H 0.00 0.33 0.26 -0.55 8.50 8.55 1l1iA4 CYS 15 HA 0.00 0.22 0.62 -0.75 4.58 4.67 1l1iA4 CYS 15 HB2 0.00 -0.05 0.06 -0.04 2.97 2.94 1l1iA4 CYS 15 HB3 0.01 -0.08 -0.13 -0.04 2.97 2.72 1l1iA4 THR 16 H 0.00 0.32 0.06 -0.55 8.28 8.11 1l1iA4 THR 16 HA 0.00 0.10 0.98 -0.75 4.39 4.72 1l1iA4 THR 16 HB 0.00 0.15 0.28 -0.04 4.32 4.71 1l1iA4 THR 16 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 1l1iA4 GLY 17 H 0.00 0.19 -0.08 -0.55 8.43 8.00 1l1iA4 GLY 17 HA2 0.00 -0.16 0.24 -0.51 4.01 3.58 1l1iA4 GLY 17 HA3 0.00 0.07 0.41 -0.51 4.01 3.98 1l1iA4 CYS 18 H 0.01 -0.12 -0.21 -0.55 8.50 7.63 1l1iA4 CYS 18 HA 0.01 0.59 0.88 -0.75 4.58 5.31 1l1iA4 CYS 18 HB2 0.01 -0.17 -0.33 -0.04 2.97 2.45 1l1iA4 CYS 18 HB3 0.01 0.15 -0.17 -0.04 2.97 2.92 1l1iA4 GLY 19 H 0.03 0.17 -0.20 -0.55 8.43 7.89 1l1iA4 GLY 19 HA2 0.06 -0.36 0.20 -0.51 4.01 3.40 1l1iA4 GLY 19 HA3 0.03 0.25 0.63 -0.51 4.01 4.41 1l1iA4 ASN 20 H 0.05 0.15 -0.27 -0.55 8.53 7.92 1l1iA4 ASN 20 HA 0.12 0.16 0.62 -0.75 4.76 4.91 1l1iA4 ASN 20 HB2 0.13 0.03 0.04 -0.04 2.88 3.04 1l1iA4 ASN 20 HB3 0.05 0.00 0.01 -0.04 2.79 2.81 1l1iA4 ASN 20 HD21 0.05 -0.07 0.12 -0.04 7.03 7.09 1l1iA4 ASN 20 HD22 0.02 0.08 -0.05 -0.04 7.74 7.76 1l1iA4 CYS 21 H 0.02 0.24 0.20 -0.55 8.50 8.40 1l1iA4 CYS 21 HA 0.01 0.30 0.87 -0.75 4.58 5.01 1l1iA4 CYS 21 HB2 -0.00 0.02 -0.01 -0.04 2.97 2.94 1l1iA4 CYS 21 HB3 0.00 -0.08 0.05 -0.04 2.97 2.91 1l1iA4 PRO 22 HA -0.00 0.11 0.54 -0.51 4.44 4.58 1l1iA4 PRO 22 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.24 1l1iA4 PRO 22 HB3 0.00 -0.00 0.04 -0.04 2.02 2.02 1l1iA4 PRO 22 HG2 -0.00 -0.09 0.18 -0.04 2.03 2.07 1l1iA4 PRO 22 HG3 0.00 0.33 0.08 -0.04 2.03 2.41 1l1iA4 PRO 22 HD2 0.00 -0.06 0.22 -0.04 3.68 3.80 1l1iA4 PRO 22 HD3 0.01 0.42 0.25 -0.04 3.65 4.29 1l1iA4 ASN 23 H -0.00 0.08 0.09 -0.55 8.53 8.15 1l1iA4 ASN 23 HA -0.01 0.09 0.28 -0.75 4.76 4.37 1l1iA4 ASN 23 HB2 -0.01 -0.01 0.18 -0.04 2.88 3.00 1l1iA4 ASN 23 HB3 -0.01 0.22 -0.09 -0.04 2.79 2.87 1l1iA4 ASN 23 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.90 1l1iA4 ASN 23 HD22 -0.00 -0.00 0.06 -0.04 7.74 7.75 1l1iA4 ALA 24 H -0.01 -0.08 0.07 -0.55 8.40 7.84 1l1iA4 ALA 24 HA -0.00 0.40 0.72 -0.75 4.34 4.70 1l1iA4 ALA 24 HB3 -0.00 -0.00 -0.07 -0.04 1.41 1.29 1l1iA4 VAL 25 H -0.00 0.34 0.36 -0.55 8.24 8.38 1l1iA4 VAL 25 HA -0.01 0.17 0.70 -0.75 4.13 4.23 1l1iA4 VAL 25 HB -0.00 -0.06 0.18 -0.04 2.12 2.19 1l1iA4 VAL 25 HG13 -0.00 0.04 0.08 -0.04 0.97 1.04 1l1iA4 VAL 25 HG23 -0.00 0.02 0.10 -0.04 0.95 1.03 1l1iA4 THR 26 H -0.00 0.23 -0.00 -0.55 8.28 7.95 1l1iA4 THR 26 HA -0.00 0.16 0.91 -0.75 4.39 4.70 1l1iA4 THR 26 HB -0.00 -0.00 -0.05 -0.04 4.32 4.23 1l1iA4 THR 26 HG23 -0.00 0.03 -0.00 -0.04 1.22 1.20 1l1iA4 CYS 27 H -0.00 0.55 0.29 -0.55 8.50 8.79 1l1iA4 CYS 27 HA 0.00 0.16 1.01 -0.75 4.58 5.00 1l1iA4 CYS 27 HB2 0.00 0.01 -0.03 -0.04 2.97 2.91 1l1iA4 CYS 27 HB3 0.00 -0.05 -0.07 -0.04 2.97 2.81 1l1iA4 THR 28 H 0.00 0.40 -0.00 -0.55 8.28 8.13 1l1iA4 THR 28 HA -0.00 0.12 0.95 -0.75 4.39 4.71 1l1iA4 THR 28 HB 0.00 -0.15 0.33 -0.04 4.32 4.47 1l1iA4 THR 28 HG23 -0.00 0.03 0.01 -0.04 1.22 1.22 1l1iA4 ASN 29 H -0.00 0.01 -0.15 -0.55 8.53 7.83 1l1iA4 ASN 29 HA -0.00 -0.09 -0.68 -0.75 4.76 3.23 1l1iA4 ASN 29 HB2 0.00 0.06 0.49 -0.04 2.88 3.39 1l1iA4 ASN 29 HB3 -0.00 0.24 0.31 -0.04 2.79 3.30 1l1iA4 ASN 29 HD21 -0.00 0.32 -0.21 -0.04 7.03 7.10 1l1iA4 ASN 29 HD22 -0.00 -0.04 -0.12 -0.04 7.74 7.54 1l1iA4 SER 30 H 0.00 0.29 0.16 -0.55 8.46 8.36 1l1iA4 SER 30 HA 0.01 0.19 0.11 -0.75 4.49 4.05 1l1iA4 SER 30 HB2 0.02 -0.05 -0.22 -0.04 3.95 3.66 1l1iA4 SER 30 HB3 0.01 -0.06 -0.55 -0.04 3.93 3.30 1l1iA4 GLN 31 H 0.03 0.18 -0.09 -0.55 8.47 8.05 1l1iA4 GLN 31 HA 0.03 -0.02 0.73 -0.75 4.36 4.34 1l1iA4 GLN 31 HB2 -0.01 0.01 0.20 -0.04 2.15 2.31 1l1iA4 GLN 31 HB3 -0.00 0.12 -0.07 -0.04 2.02 2.03 1l1iA4 GLN 31 HG2 -0.01 0.08 -0.10 -0.04 2.40 2.33 1l1iA4 GLN 31 HG3 -0.01 -0.03 0.01 -0.04 2.39 2.32 1l1iA4 GLN 31 HE21 -0.07 -0.07 0.00 -0.04 6.97 6.79 1l1iA4 GLN 31 HE22 -0.14 0.02 0.05 -0.04 7.69 7.58 1l1iA4 HIS 32 H 0.09 0.06 -0.04 -0.55 8.41 7.97 1l1iA4 HIS 32 HA 0.00 0.03 0.36 -0.75 4.63 4.27 1l1iA4 HIS 32 HB2 0.00 -0.00 -0.53 -0.04 3.26 2.69 1l1iA4 HIS 32 HB3 0.00 0.21 -0.10 -0.04 3.20 3.27 1l1iA4 HIS 32 HD2 0.01 -0.06 0.11 -0.04 6.97 6.98 1l1iA4 HIS 32 HE1 0.00 0.02 0.03 -0.04 7.75 7.76 1l1iA4 CYS 33 H 0.04 0.01 -0.00 -0.55 8.50 8.00 1l1iA4 CYS 33 HA -0.03 0.24 0.95 -0.75 4.58 4.99 1l1iA4 CYS 33 HB2 0.01 -0.06 0.02 -0.04 2.97 2.90 1l1iA4 CYS 33 HB3 -0.00 0.01 0.11 -0.04 2.97 3.04 1l1iA4 VAL 34 H -0.07 0.20 -0.23 -0.55 8.24 7.59 1l1iA4 VAL 34 HA -0.00 -0.08 0.47 -0.75 4.13 3.75 1l1iA4 VAL 34 HB 0.01 -0.06 0.01 -0.04 2.12 2.04 1l1iA4 VAL 34 HG13 -0.01 -0.04 -0.13 -0.04 0.97 0.75 1l1iA4 VAL 34 HG23 -0.07 0.05 -0.06 -0.04 0.95 0.83 1l1iA4 LYS 35 H -0.04 0.12 -0.14 -0.55 8.42 7.80 1l1iA4 LYS 35 HA -0.01 0.17 0.66 -0.75 4.32 4.39 1l1iA4 LYS 35 HB2 -0.02 0.06 0.10 -0.04 1.87 1.97 1l1iA4 LYS 35 HB3 -0.04 -0.05 0.04 -0.04 1.79 1.69 1l1iA4 LYS 35 HG2 -0.03 -0.02 -0.19 -0.04 1.46 1.18 1l1iA4 LYS 35 HG3 -0.02 0.05 0.01 -0.04 1.46 1.46 1l1iA4 LYS 35 HD2 -0.06 -0.06 -0.00 -0.04 1.69 1.53 1l1iA4 LYS 35 HD3 -0.03 0.05 -0.07 -0.04 1.68 1.59 1l1iA4 LYS 35 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 1l1iA4 LYS 35 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.90 1l1iA4 ALA 36 H -0.01 0.16 -0.85 -0.55 8.40 7.15 1l1iA4 ALA 36 HA -0.01 0.26 0.75 -0.75 4.34 4.59 1l1iA4 ALA 36 HB3 -0.01 -0.03 -0.13 -0.04 1.41 1.20 1l1iA4 ASN 37 H -0.01 0.49 0.31 -0.55 8.53 8.78 1l1iA4 ASN 37 HA -0.00 0.06 0.39 -0.75 4.76 4.45 1l1iA4 ASN 37 HB2 -0.00 -0.00 0.28 -0.04 2.88 3.12 1l1iA4 ASN 37 HB3 -0.00 -0.03 0.11 -0.04 2.79 2.82 1l1iA4 ASN 37 HD21 -0.00 -0.01 0.06 -0.04 7.03 7.03 1l1iA4 ASN 37 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.72 1l1iA4 THR 38 H -0.01 0.25 -0.01 -0.55 8.28 7.96 1l1iA4 THR 38 HA -0.01 0.07 0.64 -0.75 4.39 4.33 1l1iA4 THR 38 HB -0.01 -0.02 -0.10 -0.04 4.32 4.15 1l1iA4 THR 38 HG23 -0.01 0.03 0.06 -0.04 1.22 1.26 1l1iA4 CYS 39 H -0.01 0.37 0.18 -0.55 8.50 8.50 1l1iA4 CYS 39 HA -0.01 0.32 0.84 -0.75 4.58 4.97 1l1iA4 CYS 39 HB2 -0.01 -0.12 -0.14 -0.04 2.97 2.66 1l1iA4 CYS 39 HB3 -0.01 0.09 -0.09 -0.04 2.97 2.92 1l1iA4 THR 40 H -0.01 0.31 0.14 -0.55 8.28 8.18 1l1iA4 THR 40 HA -0.01 0.02 0.98 -0.75 4.39 4.63 1l1iA4 THR 40 HB -0.01 0.03 0.16 -0.04 4.32 4.47 1l1iA4 THR 40 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.13 1l1iA4 GLY 41 H -0.01 -0.10 0.05 -0.55 8.43 7.82 1l1iA4 GLY 41 HA2 -0.01 0.14 0.21 -0.51 4.01 3.84 1l1iA4 GLY 41 HA3 -0.01 0.18 0.61 -0.51 4.01 4.28 1l1iA4 SER 42 H -0.01 -0.13 -0.23 -0.55 8.46 7.53 1l1iA4 SER 42 HA -0.00 0.49 0.71 -0.75 4.49 4.94 1l1iA4 SER 42 HB2 -0.00 -0.07 -0.39 -0.04 3.95 3.44 1l1iA4 SER 42 HB3 -0.01 -0.06 -0.24 -0.04 3.93 3.59 1l1iA4 THR 43 H 0.00 0.06 -0.16 -0.55 8.28 7.64 1l1iA4 THR 43 HA -0.03 -0.09 0.92 -0.75 4.39 4.44 1l1iA4 THR 43 HB -0.02 0.06 0.02 -0.04 4.32 4.34 1l1iA4 THR 43 HG23 -0.01 0.10 -0.30 -0.04 1.22 0.98 1l1iA4 ASP 44 H 0.03 0.20 -0.04 -0.55 8.40 8.04 1l1iA4 ASP 44 HA 0.02 0.13 0.24 -0.75 4.63 4.27 1l1iA4 ASP 44 HB2 0.12 0.08 -0.07 -0.04 2.71 2.80 1l1iA4 ASP 44 HB3 0.08 -0.16 0.05 -0.04 2.70 2.63 1l1iA4 CYS 45 H -0.06 0.25 0.31 -0.55 8.50 8.44 1l1iA4 CYS 45 HA -0.01 0.20 0.79 -0.75 4.58 4.80 1l1iA4 CYS 45 HB2 -0.07 -0.03 0.02 -0.04 2.97 2.85 1l1iA4 CYS 45 HB3 -0.04 0.06 0.02 -0.04 2.97 2.97 1l1iA4 ASN 46 H 0.03 0.04 0.13 -0.55 8.53 8.18 1l1iA4 ASN 46 HA 0.17 0.37 0.85 -0.75 4.76 5.39 1l1iA4 ASN 46 HB2 0.17 0.03 0.10 -0.04 2.88 3.13 1l1iA4 ASN 46 HB3 0.21 -0.08 0.11 -0.04 2.79 2.98 1l1iA4 ASN 46 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.94 1l1iA4 ASN 46 HD22 -0.00 -0.00 -0.07 -0.04 7.74 7.62 1l1iA4 THR 47 H 0.02 0.36 0.23 -0.55 8.28 8.34 1l1iA4 THR 47 HA 0.01 0.10 0.56 -0.75 4.39 4.31 1l1iA4 THR 47 HB 0.00 -0.07 0.15 -0.04 4.32 4.36 1l1iA4 THR 47 HG23 -0.01 -0.07 -0.27 -0.04 1.22 0.83 1l1iA4 ALA 48 H -0.01 -0.13 -0.26 -0.55 8.40 7.46 1l1iA4 ALA 48 HA -0.01 0.19 0.25 -0.75 4.34 4.02 1l1iA4 ALA 48 HB3 -0.02 -0.04 -0.00 -0.04 1.41 1.30 1l1iA4 GLN 49 H -0.01 0.34 0.33 -0.55 8.47 8.58 1l1iA4 GLN 49 HA 0.00 0.48 0.81 -0.75 4.36 4.90 1l1iA4 GLN 49 HB2 0.00 0.10 0.25 -0.04 2.15 2.46 1l1iA4 GLN 49 HB3 -0.00 -0.07 0.18 -0.04 2.02 2.08 1l1iA4 GLN 49 HG2 0.00 -0.19 0.28 -0.04 2.40 2.45 1l1iA4 GLN 49 HG3 0.01 0.15 0.18 -0.04 2.39 2.69 1l1iA4 GLN 49 HE21 0.00 -0.08 0.08 -0.04 6.97 6.94 1l1iA4 GLN 49 HE22 0.00 -0.01 0.05 -0.04 7.69 7.69 1l1iA4 THR 50 H -0.01 0.17 -0.24 -0.55 8.28 7.65 1l1iA4 THR 50 HA -0.02 0.12 0.52 -0.75 4.39 4.25 1l1iA4 THR 50 HB -0.01 0.17 -0.10 -0.04 4.32 4.34 1l1iA4 THR 50 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 1l1iA4 CYS 51 H -0.02 0.54 0.33 -0.55 8.50 8.80 1l1iA4 CYS 51 HA -0.02 0.42 0.70 -0.75 4.58 4.92 1l1iA4 CYS 51 HB2 -0.03 -0.37 0.18 -0.04 2.97 2.70 1l1iA4 CYS 51 HB3 -0.04 0.20 0.03 -0.04 2.97 3.12 1l1iA4 THR 52 H -0.02 -0.07 0.28 -0.55 8.28 7.92 1l1iA4 THR 52 HA -0.01 0.20 0.98 -0.75 4.39 4.80 1l1iA4 THR 52 HB -0.01 0.01 -0.06 -0.04 4.32 4.22 1l1iA4 THR 52 HG23 -0.01 -0.04 -0.06 -0.04 1.22 1.07 1l1iA4 ASN 53 H -0.02 -0.26 0.13 -0.55 8.53 7.84 1l1iA4 ASN 53 HA -0.02 0.39 0.07 -0.75 4.76 4.46 1l1iA4 ASN 53 HB2 -0.01 -0.05 -0.39 -0.04 2.88 2.39 1l1iA4 ASN 53 HB3 -0.01 -0.05 0.18 -0.04 2.79 2.87 1l1iA4 ASN 53 HD21 -0.01 -0.06 0.19 -0.04 7.03 7.11 1l1iA4 ASN 53 HD22 -0.01 -0.10 0.16 -0.04 7.74 7.76 1l1iA4 SER 54 H -0.04 -0.10 0.09 -0.55 8.46 7.86 1l1iA4 SER 54 HA -0.03 0.96 1.11 -0.75 4.49 5.77 1l1iA4 SER 54 HB2 -0.05 -0.10 0.06 -0.04 3.95 3.81 1l1iA4 SER 54 HB3 -0.09 -0.12 0.16 -0.04 3.93 3.84 1l1iA4 LYS 55 H -0.08 0.13 0.21 -0.55 8.42 8.13 1l1iA4 LYS 55 HA -0.09 0.24 0.80 -0.75 4.32 4.52 1l1iA4 LYS 55 HB2 -0.03 -0.12 -0.04 -0.04 1.87 1.63 1l1iA4 LYS 55 HB3 -0.03 0.02 0.12 -0.04 1.79 1.86 1l1iA4 LYS 55 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.36 1l1iA4 LYS 55 HG3 -0.03 0.25 -0.35 -0.04 1.46 1.29 1l1iA4 LYS 55 HD2 -0.01 0.08 -0.09 -0.04 1.69 1.62 1l1iA4 LYS 55 HD3 -0.01 -0.07 -0.12 -0.04 1.68 1.44 1l1iA4 LYS 55 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1l1iA4 LYS 55 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.89 1l1iA4 ASP 56 H -0.22 0.01 0.12 -0.55 8.40 7.77 1l1iA4 ASP 56 HA -1.02 0.29 0.66 -0.75 4.63 3.80 1l1iA4 ASP 56 HB2 -0.10 -0.19 -0.22 -0.04 2.71 2.16 1l1iA4 ASP 56 HB3 -0.11 -0.05 -0.10 -0.04 2.70 2.40 1l1iA4 CYS 57 H -0.34 0.02 -0.04 -0.55 8.50 7.59 1l1iA4 CYS 57 HA -0.18 0.48 0.61 -0.75 4.58 4.75 1l1iA4 CYS 57 HB2 -0.11 -0.01 0.06 -0.04 2.97 2.87 1l1iA4 CYS 57 HB3 -0.08 0.06 -0.06 -0.04 2.97 2.85 1l1iA4 PHE 58 H -0.58 0.63 -0.15 -0.55 8.34 7.70 1l1iA4 PHE 58 HA -0.06 -0.11 -0.09 -0.75 4.62 3.60 1l1iA4 PHE 58 HB2 -0.39 0.06 -0.01 -0.04 3.15 2.77 1l1iA4 PHE 58 HB3 -1.26 -0.06 -0.05 -0.04 3.06 1.65 1l1iA4 PHE 58 HD2 -0.29 -0.04 0.01 -0.04 7.28 6.92 1l1iA4 PHE 58 HE2 -0.06 -0.09 0.03 -0.04 7.38 7.21 1l1iA4 PHE 58 HZ -0.06 -0.04 0.05 -0.04 7.32 7.24 1l1iA4 GLU 59 H 0.05 0.21 -0.26 -0.55 8.60 8.06 1l1iA4 GLU 59 HA 0.08 0.19 0.81 -0.75 4.29 4.62 1l1iA4 GLU 59 HB2 0.05 0.19 0.12 -0.04 2.09 2.41 1l1iA4 GLU 59 HB3 0.03 -0.02 0.19 -0.04 1.99 2.15 1l1iA4 GLU 59 HG2 0.04 -0.05 -0.00 -0.04 2.34 2.29 1l1iA4 GLU 59 HG3 0.08 0.06 -0.04 -0.04 2.34 2.40 1l1iA4 ALA 60 H 0.02 0.32 -0.42 -0.55 8.40 7.77 1l1iA4 ALA 60 HA 0.00 0.17 0.76 -0.75 4.34 4.51 1l1iA4 ALA 60 HB3 -0.03 0.03 -0.23 -0.04 1.41 1.15 1l1iA4 ASN 61 H -0.00 1.01 0.38 -0.55 8.53 9.38 1l1iA4 ASN 61 HA 0.01 0.07 0.71 -0.75 4.76 4.79 1l1iA4 ASN 61 HB2 0.00 0.18 0.31 -0.04 2.88 3.33 1l1iA4 ASN 61 HB3 0.00 -0.06 0.06 -0.04 2.79 2.75 1l1iA4 ASN 61 HD21 0.00 -0.04 0.04 -0.04 7.03 6.99 1l1iA4 ASN 61 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 1l1iA4 THR 62 H -0.01 0.16 0.26 -0.55 8.28 8.15 1l1iA4 THR 62 HA -0.01 0.17 1.01 -0.75 4.39 4.82 1l1iA4 THR 62 HB -0.01 -0.02 0.10 -0.04 4.32 4.35 1l1iA4 THR 62 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1l1iA4 CYS 63 H -0.01 0.40 0.07 -0.55 8.50 8.41 1l1iA4 CYS 63 HA -0.02 0.08 0.74 -0.75 4.58 4.63 1l1iA4 CYS 63 HB2 -0.01 0.16 -0.01 -0.04 2.97 3.07 1l1iA4 CYS 63 HB3 -0.02 -0.08 -0.09 -0.04 2.97 2.74 1l1iA4 THR 64 H -0.01 0.35 -0.00 -0.55 8.28 8.07 1l1iA4 THR 64 HA -0.01 0.07 0.92 -0.75 4.39 4.62 1l1iA4 THR 64 HB -0.01 0.09 -0.03 -0.04 4.32 4.33 1l1iA4 THR 64 HG23 -0.00 0.02 -0.11 -0.04 1.22 1.08 1l1iA4 ASP 65 H -0.00 0.14 0.04 -0.55 8.40 8.02 1l1iA4 ASP 65 HA -0.00 0.11 0.35 -0.75 4.63 4.34 1l1iA4 ASP 65 HB2 -0.00 -0.11 -0.26 -0.04 2.71 2.29 1l1iA4 ASP 65 HB3 -0.01 0.33 0.36 -0.04 2.70 3.34 1l1iA4 SER 66 H -0.01 -0.02 -0.45 -0.55 8.46 7.43 1l1iA4 SER 66 HA -0.02 0.38 0.83 -0.75 4.49 4.92 1l1iA4 SER 66 HB2 -0.06 0.09 -0.07 -0.04 3.95 3.88 1l1iA4 SER 66 HB3 -0.03 -0.30 -0.23 -0.04 3.93 3.33 1l1iA4 THR 67 H -0.05 0.50 0.20 -0.55 8.28 8.38 1l1iA4 THR 67 HA -0.01 0.03 0.85 -0.75 4.39 4.51 1l1iA4 THR 67 HB -0.01 0.07 -0.15 -0.04 4.32 4.19 1l1iA4 THR 67 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1l1iA4 ASN 68 H 0.02 0.00 -0.37 -0.55 8.53 7.63 1l1iA4 ASN 68 HA 0.10 -0.05 0.21 -0.75 4.76 4.26 1l1iA4 ASN 68 HB2 -0.06 0.16 -0.46 -0.04 2.88 2.48 1l1iA4 ASN 68 HB3 -0.04 -0.01 0.10 -0.04 2.79 2.80 1l1iA4 ASN 68 HD21 0.04 0.03 -0.13 -0.04 7.03 6.93 1l1iA4 ASN 68 HD22 0.08 0.00 -0.04 -0.04 7.74 7.74 1l1iA4 CYS 69 H 0.04 0.20 -0.04 -0.55 8.50 8.15 1l1iA4 CYS 69 HA -0.12 0.23 0.19 -0.75 4.58 4.13 1l1iA4 CYS 69 HB2 0.01 -0.02 -0.20 -0.04 2.97 2.72 1l1iA4 CYS 69 HB3 0.01 0.04 -0.00 -0.04 2.97 2.97 1l1iA4 TYR 70 H 0.33 -0.07 -0.47 -0.55 8.29 7.53 1l1iA4 TYR 70 HA 0.11 -0.03 0.32 -0.75 4.56 4.20 1l1iA4 TYR 70 HB2 0.19 0.08 -0.22 -0.04 3.06 3.07 1l1iA4 TYR 70 HB3 0.09 0.07 0.14 -0.04 2.98 3.24 1l1iA4 TYR 70 HD2 0.17 -0.00 -0.03 -0.04 7.15 7.25 1l1iA4 TYR 70 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 1l1iA4 LYS 71 H 0.21 0.47 0.36 -0.55 8.42 8.91 1l1iA4 LYS 71 HA 0.05 0.04 0.64 -0.75 4.32 4.29 1l1iA4 LYS 71 HB2 0.02 -0.02 0.15 -0.04 1.87 1.98 1l1iA4 LYS 71 HB3 0.02 0.04 -0.06 -0.04 1.79 1.74 1l1iA4 LYS 71 HG2 0.05 -0.06 -0.03 -0.04 1.46 1.38 1l1iA4 LYS 71 HG3 0.13 0.10 0.12 -0.04 1.46 1.77 1l1iA4 LYS 71 HD2 0.03 0.03 0.12 -0.04 1.69 1.83 1l1iA4 LYS 71 HD3 0.03 -0.06 0.03 -0.04 1.68 1.64 1l1iA4 LYS 71 HE2 0.06 -0.06 0.02 -0.04 2.99 2.97 1l1iA4 LYS 71 HE3 0.09 0.11 0.05 -0.04 2.99 3.20 1l1iA4 ALA 72 H 0.04 -0.00 -0.04 -0.55 8.40 7.85 1l1iA4 ALA 72 HA 0.03 0.30 0.57 -0.75 4.34 4.48 1l1iA4 ALA 72 HB3 0.01 0.01 -0.13 -0.04 1.41 1.25 1l1iA4 THR 73 H 0.01 0.31 0.33 -0.55 8.28 8.37 1l1iA4 THR 73 HA -0.00 0.13 0.70 -0.75 4.39 4.47 1l1iA4 THR 73 HB 0.01 0.00 0.19 -0.04 4.32 4.48 1l1iA4 THR 73 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 1l1iA4 ALA 74 H -0.00 0.40 0.19 -0.55 8.40 8.44 1l1iA4 ALA 74 HA -0.01 0.17 0.95 -0.75 4.34 4.70 1l1iA4 ALA 74 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.43 1l1iA4 CYS 75 H -0.02 0.25 0.11 -0.55 8.50 8.29 1l1iA4 CYS 75 HA -0.01 0.22 0.69 -0.75 4.58 4.73 1l1iA4 CYS 75 HB2 -0.04 -0.12 -0.58 -0.04 2.97 2.20 1l1iA4 CYS 75 HB3 -0.04 0.20 -0.09 -0.04 2.97 3.00 1l1iA4 THR 76 H -0.00 0.07 0.15 -0.55 8.28 7.94 1l1iA4 THR 76 HA 0.01 0.08 0.59 -0.75 4.39 4.31 1l1iA4 THR 76 HB 0.00 -0.08 0.03 -0.04 4.32 4.23 1l1iA4 THR 76 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 1l1iA4 ASN 77 H 0.01 0.01 0.13 -0.55 8.53 8.13 1l1iA4 ASN 77 HA 0.03 0.25 0.69 -0.75 4.76 4.97 1l1iA4 ASN 77 HB2 0.01 -0.10 0.05 -0.04 2.88 2.81 1l1iA4 ASN 77 HB3 0.01 0.01 0.24 -0.04 2.79 3.02 1l1iA4 ASN 77 HD21 0.01 -0.08 -0.10 -0.04 7.03 6.82 1l1iA4 ASN 77 HD22 0.02 0.02 -0.03 -0.04 7.74 7.70 1l1iA4 SER 78 H 0.02 0.34 0.10 -0.55 8.46 8.38 1l1iA4 SER 78 HA 0.01 0.30 1.00 -0.75 4.49 5.04 1l1iA4 SER 78 HB2 -0.01 -0.32 -0.11 -0.04 3.95 3.48 1l1iA4 SER 78 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 1l1iA4 SER 79 H 0.01 0.24 0.34 -0.55 8.46 8.51 1l1iA4 SER 79 HA 0.04 0.30 0.69 -0.75 4.49 4.77 1l1iA4 SER 79 HB2 0.02 0.09 0.14 -0.04 3.95 4.15 1l1iA4 SER 79 HB3 0.03 -0.17 0.08 -0.04 3.93 3.82 1l1iA4 GLY 80 H 0.05 0.26 0.10 -0.55 8.43 8.29 1l1iA4 GLY 80 HA2 0.09 0.11 0.40 -0.51 4.01 4.10 1l1iA4 GLY 80 HA3 0.09 -0.26 0.62 -0.51 4.01 3.96 1l1iA4 CYS 81 H 0.04 0.27 -1.03 -0.55 8.50 7.23 1l1iA4 CYS 81 HA 0.04 0.32 0.46 -0.75 4.58 4.65 1l1iA4 CYS 81 HB2 0.03 -0.06 -0.24 -0.04 2.97 2.66 1l1iA4 CYS 81 HB3 0.01 -0.05 -0.17 -0.04 2.97 2.72 1l1iA4 PRO 82 HA -0.07 0.04 0.22 -0.51 4.44 4.11 1l1iA4 PRO 82 HB2 -0.08 0.04 0.01 -0.04 2.28 2.21 1l1iA4 PRO 82 HB3 -0.09 -0.04 0.11 -0.04 2.02 1.97 1l1iA4 PRO 82 HG2 -0.02 0.11 0.03 -0.04 2.03 2.11 1l1iA4 PRO 82 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 1l1iA4 PRO 82 HD2 -0.01 0.18 0.02 -0.04 3.68 3.84 1l1iA4 PRO 82 HD3 0.01 0.26 0.21 -0.04 3.65 4.09 1l1iA4 GLY 83 H -0.28 0.04 0.01 -0.55 8.43 7.66 1l1iA4 GLY 83 HA2 -0.24 -0.08 0.34 -0.51 4.01 3.52 1l1iA4 GLY 83 HA3 -0.12 0.07 0.17 -0.51 4.01 3.62 1l1iA4 HIS 84 H -0.12 0.04 0.00 -0.55 8.41 7.79 1l1iA4 HIS 84 HA 0.00 0.32 0.21 -0.75 4.63 4.41 1l1iA4 HIS 84 HB2 0.00 -0.04 0.03 -0.04 3.26 3.21 1l1iA4 HIS 84 HB3 0.00 0.26 0.03 -0.04 3.20 3.45 1l1iA4 HIS 84 HD2 0.00 0.08 -0.22 -0.04 6.97 6.79 1l1iA4 HIS 84 HE1 0.00 0.00 -0.05 -0.04 7.75 7.66