============================================================================= 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 -1.903 7.864 -10.398 -99.200 -91.000 PHE 58 1.000 0.433 -5.942 -9.802 -99.200 -91.000 TYR 70 0.840 1.501 -11.576 -11.025 -99.200 -91.000 HIS 84 0.900 -5.861 -17.824 -14.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l1iA1 GLN 1 HA -0.00 0.01 0.21 -0.75 4.36 3.82 1l1iA1 GLN 1 HB2 -0.00 0.04 0.05 -0.04 2.15 2.21 1l1iA1 GLN 1 HB3 -0.00 -0.19 0.06 -0.04 2.02 1.86 1l1iA1 GLN 1 HG2 -0.00 0.03 0.02 -0.04 2.40 2.41 1l1iA1 GLN 1 HG3 0.00 -0.00 -0.01 -0.04 2.39 2.34 1l1iA1 GLN 1 HE21 0.00 -0.01 -0.07 -0.04 6.97 6.85 1l1iA1 GLN 1 HE22 0.00 -0.03 -0.12 -0.04 7.69 7.50 1l1iA1 CYS 2 H -0.00 0.09 0.01 -0.55 8.50 8.06 1l1iA1 CYS 2 HA -0.00 0.12 0.41 -0.75 4.58 4.35 1l1iA1 CYS 2 HB2 -0.00 0.30 0.06 -0.04 2.97 3.29 1l1iA1 CYS 2 HB3 -0.00 -0.10 -0.11 -0.04 2.97 2.72 1l1iA1 THR 3 H -0.00 0.15 0.09 -0.55 8.28 7.97 1l1iA1 THR 3 HA -0.00 0.18 0.94 -0.75 4.39 4.75 1l1iA1 THR 3 HB 0.00 0.07 0.21 -0.04 4.32 4.56 1l1iA1 THR 3 HG23 0.00 0.02 -0.06 -0.04 1.22 1.13 1l1iA1 GLY 4 H -0.00 0.23 -0.13 -0.55 8.43 7.98 1l1iA1 GLY 4 HA2 -0.00 0.13 0.45 -0.51 4.01 4.08 1l1iA1 GLY 4 HA3 -0.00 0.07 0.38 -0.51 4.01 3.95 1l1iA1 GLY 5 H -0.00 0.45 0.12 -0.55 8.43 8.45 1l1iA1 GLY 5 HA2 -0.00 0.03 0.38 -0.51 4.01 3.91 1l1iA1 GLY 5 HA3 -0.01 0.05 0.74 -0.51 4.01 4.28 1l1iA1 ALA 6 H -0.01 0.10 0.17 -0.55 8.40 8.11 1l1iA1 ALA 6 HA -0.01 0.09 0.55 -0.75 4.34 4.21 1l1iA1 ALA 6 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.36 1l1iA1 ASP 7 H -0.02 0.10 0.11 -0.55 8.40 8.05 1l1iA1 ASP 7 HA -0.04 0.04 0.52 -0.75 4.63 4.39 1l1iA1 ASP 7 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.68 1l1iA1 ASP 7 HB3 -0.03 0.07 -0.03 -0.04 2.70 2.67 1l1iA1 CYS 8 H -0.05 0.13 0.01 -0.55 8.50 8.05 1l1iA1 CYS 8 HA -0.02 0.30 1.01 -0.75 4.58 5.12 1l1iA1 CYS 8 HB2 -0.03 0.07 0.13 -0.04 2.97 3.10 1l1iA1 CYS 8 HB3 -0.01 -0.07 0.21 -0.04 2.97 3.05 1l1iA1 THR 9 H -0.03 0.44 0.38 -0.55 8.28 8.53 1l1iA1 THR 9 HA -0.01 -0.03 0.21 -0.75 4.39 3.80 1l1iA1 THR 9 HB -0.02 0.05 0.17 -0.04 4.32 4.48 1l1iA1 THR 9 HG23 -0.05 -0.00 -0.17 -0.04 1.22 0.96 1l1iA1 SER 10 H -0.01 -0.19 -0.54 -0.55 8.46 7.17 1l1iA1 SER 10 HA -0.00 0.21 0.89 -0.75 4.49 4.83 1l1iA1 SER 10 HB2 -0.01 0.18 -0.08 -0.04 3.95 4.00 1l1iA1 SER 10 HB3 -0.01 -0.12 0.07 -0.04 3.93 3.83 1l1iA1 CYS 11 H -0.00 0.00 0.05 -0.55 8.50 8.01 1l1iA1 CYS 11 HA 0.00 0.20 0.50 -0.75 4.58 4.52 1l1iA1 CYS 11 HB2 -0.00 0.01 0.02 -0.04 2.97 2.95 1l1iA1 CYS 11 HB3 0.00 -0.20 -0.01 -0.04 2.97 2.72 1l1iA1 THR 12 H 0.00 0.17 0.10 -0.55 8.28 8.00 1l1iA1 THR 12 HA 0.01 0.12 0.82 -0.75 4.39 4.58 1l1iA1 THR 12 HB 0.01 0.08 -0.07 -0.04 4.32 4.30 1l1iA1 THR 12 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.17 1l1iA1 GLY 13 H 0.01 -0.01 -0.20 -0.55 8.43 7.68 1l1iA1 GLY 13 HA2 0.01 0.27 0.84 -0.51 4.01 4.62 1l1iA1 GLY 13 HA3 0.00 -0.01 0.38 -0.51 4.01 3.88 1l1iA1 ALA 14 H 0.01 0.18 0.14 -0.55 8.40 8.17 1l1iA1 ALA 14 HA 0.01 0.27 0.99 -0.75 4.34 4.86 1l1iA1 ALA 14 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 1l1iA1 CYS 15 H 0.01 0.45 0.29 -0.55 8.50 8.71 1l1iA1 CYS 15 HA 0.01 0.14 0.65 -0.75 4.58 4.62 1l1iA1 CYS 15 HB2 0.02 -0.03 -0.13 -0.04 2.97 2.78 1l1iA1 CYS 15 HB3 0.01 -0.06 -0.08 -0.04 2.97 2.79 1l1iA1 THR 16 H 0.00 0.16 -0.13 -0.55 8.28 7.77 1l1iA1 THR 16 HA 0.01 0.28 0.79 -0.75 4.39 4.72 1l1iA1 THR 16 HB 0.00 0.09 0.13 -0.04 4.32 4.50 1l1iA1 THR 16 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 1l1iA1 GLY 17 H 0.01 0.05 -0.31 -0.55 8.43 7.63 1l1iA1 GLY 17 HA2 0.00 -0.02 0.19 -0.51 4.01 3.67 1l1iA1 GLY 17 HA3 0.00 0.29 0.85 -0.51 4.01 4.64 1l1iA1 CYS 18 H 0.00 -0.00 -0.14 -0.55 8.50 7.81 1l1iA1 CYS 18 HA -0.01 0.12 0.50 -0.75 4.58 4.43 1l1iA1 CYS 18 HB2 -0.01 -0.07 -0.17 -0.04 2.97 2.69 1l1iA1 CYS 18 HB3 -0.03 -0.10 -0.15 -0.04 2.97 2.65 1l1iA1 GLY 19 H -0.01 0.05 -0.04 -0.55 8.43 7.88 1l1iA1 GLY 19 HA2 0.01 -0.29 0.29 -0.51 4.01 3.51 1l1iA1 GLY 19 HA3 -0.04 0.41 0.85 -0.51 4.01 4.72 1l1iA1 ASN 20 H -0.10 -0.05 -0.10 -0.55 8.53 7.73 1l1iA1 ASN 20 HA -0.85 0.18 0.69 -0.75 4.76 4.02 1l1iA1 ASN 20 HB2 -0.20 -0.04 -0.00 -0.04 2.88 2.60 1l1iA1 ASN 20 HB3 -0.57 0.13 0.10 -0.04 2.79 2.41 1l1iA1 ASN 20 HD21 -0.10 -0.24 -0.04 -0.04 7.03 6.60 1l1iA1 ASN 20 HD22 -0.09 0.22 -0.08 -0.04 7.74 7.75 1l1iA1 CYS 21 H 0.09 0.29 0.16 -0.55 8.50 8.50 1l1iA1 CYS 21 HA 0.00 -0.00 0.99 -0.75 4.58 4.81 1l1iA1 CYS 21 HB2 0.07 0.07 -0.01 -0.04 2.97 3.05 1l1iA1 CYS 21 HB3 0.04 0.03 -0.09 -0.04 2.97 2.92 1l1iA1 PRO 22 HA 0.03 0.18 0.57 -0.51 4.44 4.71 1l1iA1 PRO 22 HB2 0.01 0.06 0.08 -0.04 2.28 2.40 1l1iA1 PRO 22 HB3 0.01 0.09 -0.00 -0.04 2.02 2.08 1l1iA1 PRO 22 HG2 0.01 -0.10 0.19 -0.04 2.03 2.10 1l1iA1 PRO 22 HG3 0.01 0.20 -0.08 -0.04 2.03 2.11 1l1iA1 PRO 22 HD2 0.02 0.01 0.14 -0.04 3.68 3.80 1l1iA1 PRO 22 HD3 0.01 -0.05 0.22 -0.04 3.65 3.78 1l1iA1 ASN 23 H 0.02 0.15 0.09 -0.55 8.53 8.24 1l1iA1 ASN 23 HA 0.02 0.27 0.86 -0.75 4.76 5.16 1l1iA1 ASN 23 HB2 0.01 0.01 0.10 -0.04 2.88 2.96 1l1iA1 ASN 23 HB3 0.01 0.05 0.12 -0.04 2.79 2.93 1l1iA1 ASN 23 HD21 0.01 -0.00 -0.09 -0.04 7.03 6.91 1l1iA1 ASN 23 HD22 0.01 0.05 -0.06 -0.04 7.74 7.69 1l1iA1 ALA 24 H 0.02 -0.07 -0.21 -0.55 8.40 7.60 1l1iA1 ALA 24 HA 0.01 0.17 0.32 -0.75 4.34 4.09 1l1iA1 ALA 24 HB3 0.02 -0.03 0.04 -0.04 1.41 1.40 1l1iA1 VAL 25 H 0.01 0.16 0.21 -0.55 8.24 8.08 1l1iA1 VAL 25 HA 0.01 0.28 0.68 -0.75 4.13 4.35 1l1iA1 VAL 25 HB 0.01 0.00 0.14 -0.04 2.12 2.22 1l1iA1 VAL 25 HG13 0.01 0.03 0.08 -0.04 0.97 1.05 1l1iA1 VAL 25 HG23 0.01 -0.03 -0.07 -0.04 0.95 0.82 1l1iA1 THR 26 H 0.01 0.17 0.10 -0.55 8.28 8.01 1l1iA1 THR 26 HA 0.01 0.09 0.61 -0.75 4.39 4.35 1l1iA1 THR 26 HB 0.01 0.03 -0.13 -0.04 4.32 4.19 1l1iA1 THR 26 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 1l1iA1 CYS 27 H 0.01 0.43 0.21 -0.55 8.50 8.61 1l1iA1 CYS 27 HA 0.01 0.18 0.75 -0.75 4.58 4.76 1l1iA1 CYS 27 HB2 0.02 0.08 -0.25 -0.04 2.97 2.79 1l1iA1 CYS 27 HB3 0.02 -0.12 -0.01 -0.04 2.97 2.83 1l1iA1 THR 28 H 0.01 0.95 0.32 -0.55 8.28 9.01 1l1iA1 THR 28 HA 0.01 0.00 0.84 -0.75 4.39 4.49 1l1iA1 THR 28 HB 0.00 0.01 0.24 -0.04 4.32 4.54 1l1iA1 THR 28 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 1l1iA1 ASN 29 H 0.01 0.04 -0.10 -0.55 8.53 7.92 1l1iA1 ASN 29 HA 0.00 0.35 -0.16 -0.75 4.76 4.20 1l1iA1 ASN 29 HB2 0.00 0.09 0.23 -0.04 2.88 3.17 1l1iA1 ASN 29 HB3 0.00 0.03 0.19 -0.04 2.79 2.98 1l1iA1 ASN 29 HD21 0.00 0.19 0.09 -0.04 7.03 7.27 1l1iA1 ASN 29 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 1l1iA1 SER 30 H 0.01 0.31 0.16 -0.55 8.46 8.39 1l1iA1 SER 30 HA 0.01 0.16 0.23 -0.75 4.49 4.14 1l1iA1 SER 30 HB2 0.01 0.01 -0.54 -0.04 3.95 3.39 1l1iA1 SER 30 HB3 0.03 -0.01 0.07 -0.04 3.93 3.98 1l1iA1 GLN 31 H 0.05 0.09 -0.03 -0.55 8.47 8.03 1l1iA1 GLN 31 HA 0.05 -0.02 0.73 -0.75 4.36 4.37 1l1iA1 GLN 31 HB2 0.04 0.08 -0.15 -0.04 2.15 2.07 1l1iA1 GLN 31 HB3 0.07 0.09 0.20 -0.04 2.02 2.34 1l1iA1 GLN 31 HG2 0.08 -0.01 -0.11 -0.04 2.40 2.32 1l1iA1 GLN 31 HG3 0.03 -0.06 0.01 -0.04 2.39 2.32 1l1iA1 GLN 31 HE21 0.13 0.05 0.14 -0.04 6.97 7.25 1l1iA1 GLN 31 HE22 0.06 0.04 0.05 -0.04 7.69 7.80 1l1iA1 HIS 32 H 0.07 0.08 -0.16 -0.55 8.41 7.86 1l1iA1 HIS 32 HA 0.01 0.07 0.29 -0.75 4.63 4.24 1l1iA1 HIS 32 HB2 0.00 -0.01 -0.86 -0.04 3.26 2.36 1l1iA1 HIS 32 HB3 0.00 -0.17 0.09 -0.04 3.20 3.08 1l1iA1 HIS 32 HD2 0.01 0.04 0.18 -0.04 6.97 7.14 1l1iA1 HIS 32 HE1 0.00 -0.01 0.11 -0.04 7.75 7.81 1l1iA1 CYS 33 H 0.00 0.14 -0.03 -0.55 8.50 8.06 1l1iA1 CYS 33 HA 0.02 0.22 0.73 -0.75 4.58 4.79 1l1iA1 CYS 33 HB2 0.02 -0.16 -0.07 -0.04 2.97 2.72 1l1iA1 CYS 33 HB3 0.01 0.18 0.14 -0.04 2.97 3.26 1l1iA1 VAL 34 H -0.06 0.01 -0.24 -0.55 8.24 7.41 1l1iA1 VAL 34 HA 0.01 -0.04 0.11 -0.75 4.13 3.45 1l1iA1 VAL 34 HB -0.07 -0.06 0.07 -0.04 2.12 2.02 1l1iA1 VAL 34 HG13 -0.07 0.05 -0.04 -0.04 0.97 0.86 1l1iA1 VAL 34 HG23 0.00 0.00 -0.07 -0.04 0.95 0.84 1l1iA1 LYS 35 H -0.01 0.10 -0.24 -0.55 8.42 7.72 1l1iA1 LYS 35 HA 0.01 0.17 0.71 -0.75 4.32 4.46 1l1iA1 LYS 35 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 1l1iA1 LYS 35 HB3 -0.00 -0.07 0.01 -0.04 1.79 1.69 1l1iA1 LYS 35 HG2 0.01 0.13 -0.01 -0.04 1.46 1.55 1l1iA1 LYS 35 HG3 0.01 0.03 0.00 -0.04 1.46 1.46 1l1iA1 LYS 35 HD2 0.01 -0.12 -0.10 -0.04 1.69 1.43 1l1iA1 LYS 35 HD3 0.01 -0.02 -0.46 -0.04 1.68 1.17 1l1iA1 LYS 35 HE2 0.03 0.27 -0.32 -0.04 2.99 2.92 1l1iA1 LYS 35 HE3 0.03 0.23 -0.18 -0.04 2.99 3.03 1l1iA1 ALA 36 H 0.01 0.26 -0.79 -0.55 8.40 7.33 1l1iA1 ALA 36 HA 0.01 0.40 0.75 -0.75 4.34 4.75 1l1iA1 ALA 36 HB3 0.01 -0.02 -0.11 -0.04 1.41 1.24 1l1iA1 ASN 37 H 0.01 0.96 0.41 -0.55 8.53 9.36 1l1iA1 ASN 37 HA 0.01 0.19 0.42 -0.75 4.76 4.63 1l1iA1 ASN 37 HB2 0.01 0.01 0.13 -0.04 2.88 2.99 1l1iA1 ASN 37 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 1l1iA1 ASN 37 HD21 0.01 -0.05 0.05 -0.04 7.03 7.00 1l1iA1 ASN 37 HD22 0.01 0.01 0.03 -0.04 7.74 7.74 1l1iA1 THR 38 H 0.01 0.11 -0.16 -0.55 8.28 7.69 1l1iA1 THR 38 HA 0.01 0.02 0.65 -0.75 4.39 4.31 1l1iA1 THR 38 HB 0.00 -0.07 -0.03 -0.04 4.32 4.19 1l1iA1 THR 38 HG23 0.00 0.03 -0.04 -0.04 1.22 1.18 1l1iA1 CYS 39 H 0.00 0.39 0.21 -0.55 8.50 8.56 1l1iA1 CYS 39 HA 0.00 0.18 1.04 -0.75 4.58 5.05 1l1iA1 CYS 39 HB2 -0.01 -0.04 0.02 -0.04 2.97 2.90 1l1iA1 CYS 39 HB3 -0.00 -0.06 0.04 -0.04 2.97 2.91 1l1iA1 THR 40 H 0.00 0.27 0.13 -0.55 8.28 8.13 1l1iA1 THR 40 HA -0.00 0.16 0.60 -0.75 4.39 4.39 1l1iA1 THR 40 HB -0.00 0.03 0.15 -0.04 4.32 4.46 1l1iA1 THR 40 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 1l1iA1 GLY 41 H -0.00 0.17 0.04 -0.55 8.43 8.09 1l1iA1 GLY 41 HA2 -0.01 0.13 0.21 -0.51 4.01 3.83 1l1iA1 GLY 41 HA3 -0.00 0.07 0.36 -0.51 4.01 3.93 1l1iA1 SER 42 H -0.01 0.67 0.00 -0.55 8.46 8.58 1l1iA1 SER 42 HA 0.00 0.32 0.70 -0.75 4.49 4.75 1l1iA1 SER 42 HB2 0.00 0.04 -0.14 -0.04 3.95 3.81 1l1iA1 SER 42 HB3 0.02 0.08 -0.44 -0.04 3.93 3.54 1l1iA1 THR 43 H 0.00 0.05 -0.01 -0.55 8.28 7.77 1l1iA1 THR 43 HA -0.04 -0.06 0.82 -0.75 4.39 4.36 1l1iA1 THR 43 HB -0.03 -0.08 0.19 -0.04 4.32 4.35 1l1iA1 THR 43 HG23 -0.00 0.09 -0.22 -0.04 1.22 1.05 1l1iA1 ASP 44 H -0.03 0.19 0.00 -0.55 8.40 8.02 1l1iA1 ASP 44 HA 0.02 0.11 0.32 -0.75 4.63 4.32 1l1iA1 ASP 44 HB2 -0.05 -0.15 -0.12 -0.04 2.71 2.35 1l1iA1 ASP 44 HB3 -0.05 -0.09 0.09 -0.04 2.70 2.61 1l1iA1 CYS 45 H -0.03 0.19 -0.17 -0.55 8.50 7.94 1l1iA1 CYS 45 HA 0.02 0.26 0.86 -0.75 4.58 4.96 1l1iA1 CYS 45 HB2 -0.05 -0.09 -0.43 -0.04 2.97 2.35 1l1iA1 CYS 45 HB3 -0.06 -0.04 -0.07 -0.04 2.97 2.76 1l1iA1 ASN 46 H 0.09 0.22 0.18 -0.55 8.53 8.47 1l1iA1 ASN 46 HA 0.29 0.06 1.01 -0.75 4.76 5.36 1l1iA1 ASN 46 HB2 0.20 -0.11 0.08 -0.04 2.88 3.00 1l1iA1 ASN 46 HB3 0.05 0.07 0.05 -0.04 2.79 2.93 1l1iA1 ASN 46 HD21 -0.03 0.01 0.06 -0.04 7.03 7.03 1l1iA1 ASN 46 HD22 0.05 0.09 0.14 -0.04 7.74 7.98 1l1iA1 THR 47 H 0.05 0.17 0.29 -0.55 8.28 8.24 1l1iA1 THR 47 HA 0.03 0.17 0.86 -0.75 4.39 4.70 1l1iA1 THR 47 HB 0.02 -0.01 -0.01 -0.04 4.32 4.27 1l1iA1 THR 47 HG23 0.01 -0.04 -0.00 -0.04 1.22 1.15 1l1iA1 ALA 48 H 0.03 -0.21 -0.02 -0.55 8.40 7.65 1l1iA1 ALA 48 HA 0.02 0.18 0.43 -0.75 4.34 4.21 1l1iA1 ALA 48 HB3 0.01 -0.10 -0.18 -0.04 1.41 1.10 1l1iA1 GLN 49 H 0.01 0.21 0.27 -0.55 8.47 8.42 1l1iA1 GLN 49 HA 0.02 0.66 1.08 -0.75 4.36 5.37 1l1iA1 GLN 49 HB2 0.01 -0.12 0.21 -0.04 2.15 2.21 1l1iA1 GLN 49 HB3 0.01 0.09 0.13 -0.04 2.02 2.22 1l1iA1 GLN 49 HG2 0.01 -0.03 0.21 -0.04 2.40 2.54 1l1iA1 GLN 49 HG3 0.01 -0.07 0.07 -0.04 2.39 2.36 1l1iA1 GLN 49 HE21 0.01 -0.08 0.05 -0.04 6.97 6.91 1l1iA1 GLN 49 HE22 0.01 -0.01 0.06 -0.04 7.69 7.71 1l1iA1 THR 50 H 0.01 0.14 0.13 -0.55 8.28 8.00 1l1iA1 THR 50 HA -0.00 0.04 0.52 -0.75 4.39 4.20 1l1iA1 THR 50 HB 0.00 0.15 -0.15 -0.04 4.32 4.28 1l1iA1 THR 50 HG23 0.00 -0.01 -0.17 -0.04 1.22 0.99 1l1iA1 CYS 51 H -0.01 0.82 0.43 -0.55 8.50 9.19 1l1iA1 CYS 51 HA -0.01 0.66 0.89 -0.75 4.58 5.36 1l1iA1 CYS 51 HB2 -0.03 -0.19 0.20 -0.04 2.97 2.92 1l1iA1 CYS 51 HB3 -0.03 0.08 -0.12 -0.04 2.97 2.85 1l1iA1 THR 52 H -0.01 0.31 0.11 -0.55 8.28 8.13 1l1iA1 THR 52 HA -0.01 0.08 0.88 -0.75 4.39 4.58 1l1iA1 THR 52 HB -0.01 -0.01 -0.17 -0.04 4.32 4.09 1l1iA1 THR 52 HG23 -0.01 -0.01 -0.30 -0.04 1.22 0.87 1l1iA1 ASN 53 H -0.02 -0.17 0.04 -0.55 8.53 7.83 1l1iA1 ASN 53 HA -0.02 0.17 -0.28 -0.75 4.76 3.88 1l1iA1 ASN 53 HB2 -0.01 0.38 0.51 -0.04 2.88 3.72 1l1iA1 ASN 53 HB3 -0.01 -0.25 -0.05 -0.04 2.79 2.45 1l1iA1 ASN 53 HD21 -0.01 -0.07 0.06 -0.04 7.03 6.98 1l1iA1 ASN 53 HD22 -0.01 -0.04 0.06 -0.04 7.74 7.72 1l1iA1 SER 54 H -0.04 -0.09 0.12 -0.55 8.46 7.91 1l1iA1 SER 54 HA -0.04 0.89 1.29 -0.75 4.49 5.88 1l1iA1 SER 54 HB2 -0.04 0.09 -0.42 -0.04 3.95 3.54 1l1iA1 SER 54 HB3 -0.05 -0.03 0.02 -0.04 3.93 3.82 1l1iA1 LYS 55 H -0.06 0.15 0.24 -0.55 8.42 8.21 1l1iA1 LYS 55 HA -0.09 0.22 0.67 -0.75 4.32 4.37 1l1iA1 LYS 55 HB2 -0.04 -0.06 0.11 -0.04 1.87 1.84 1l1iA1 LYS 55 HB3 -0.04 0.04 0.15 -0.04 1.79 1.90 1l1iA1 LYS 55 HG2 -0.03 0.02 -0.06 -0.04 1.46 1.35 1l1iA1 LYS 55 HG3 -0.03 0.05 -0.02 -0.04 1.46 1.42 1l1iA1 LYS 55 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 1l1iA1 LYS 55 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 1l1iA1 LYS 55 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 1l1iA1 LYS 55 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 1l1iA1 ASP 56 H -0.20 0.02 -0.68 -0.55 8.40 6.99 1l1iA1 ASP 56 HA -0.89 0.31 0.60 -0.75 4.63 3.90 1l1iA1 ASP 56 HB2 -0.10 -0.22 -0.08 -0.04 2.71 2.27 1l1iA1 ASP 56 HB3 -0.00 -0.01 0.16 -0.04 2.70 2.81 1l1iA1 CYS 57 H -0.34 0.30 -0.17 -0.55 8.50 7.74 1l1iA1 CYS 57 HA -0.15 0.16 0.43 -0.75 4.58 4.26 1l1iA1 CYS 57 HB2 -0.11 0.06 -0.03 -0.04 2.97 2.86 1l1iA1 CYS 57 HB3 -0.07 0.01 -0.11 -0.04 2.97 2.76 1l1iA1 PHE 58 H -0.23 0.67 0.23 -0.55 8.34 8.46 1l1iA1 PHE 58 HA 0.11 0.02 0.63 -0.75 4.62 4.63 1l1iA1 PHE 58 HB2 0.01 -0.01 0.22 -0.04 3.15 3.32 1l1iA1 PHE 58 HB3 0.06 0.00 0.08 -0.04 3.06 3.16 1l1iA1 PHE 58 HD2 -0.22 -0.00 -0.01 -0.04 7.28 7.00 1l1iA1 PHE 58 HE2 -0.22 -0.09 0.01 -0.04 7.38 7.04 1l1iA1 PHE 58 HZ -0.12 -0.02 0.05 -0.04 7.32 7.18 1l1iA1 GLU 59 H 0.20 0.15 0.13 -0.55 8.60 8.53 1l1iA1 GLU 59 HA 0.10 0.22 0.70 -0.75 4.29 4.55 1l1iA1 GLU 59 HB2 0.10 0.11 0.07 -0.04 2.09 2.32 1l1iA1 GLU 59 HB3 0.06 0.04 0.19 -0.04 1.99 2.23 1l1iA1 GLU 59 HG2 0.10 -0.02 -0.03 -0.04 2.34 2.34 1l1iA1 GLU 59 HG3 0.07 0.06 0.12 -0.04 2.34 2.56 1l1iA1 ALA 60 H 0.06 0.33 -1.00 -0.55 8.40 7.25 1l1iA1 ALA 60 HA 0.02 0.08 0.35 -0.75 4.34 4.04 1l1iA1 ALA 60 HB3 -0.01 -0.02 -0.35 -0.04 1.41 0.99 1l1iA1 ASN 61 H 0.01 0.92 0.30 -0.55 8.53 9.21 1l1iA1 ASN 61 HA 0.01 0.19 0.69 -0.75 4.76 4.90 1l1iA1 ASN 61 HB2 0.01 -0.09 0.09 -0.04 2.88 2.85 1l1iA1 ASN 61 HB3 0.01 0.05 0.11 -0.04 2.79 2.92 1l1iA1 ASN 61 HD21 0.01 -0.02 0.07 -0.04 7.03 7.05 1l1iA1 ASN 61 HD22 0.01 -0.07 0.07 -0.04 7.74 7.71 1l1iA1 THR 62 H 0.00 0.18 0.21 -0.55 8.28 8.12 1l1iA1 THR 62 HA 0.00 0.17 1.01 -0.75 4.39 4.82 1l1iA1 THR 62 HB -0.00 -0.01 0.05 -0.04 4.32 4.32 1l1iA1 THR 62 HG23 0.00 0.01 0.04 -0.04 1.22 1.22 1l1iA1 CYS 63 H -0.00 0.37 0.09 -0.55 8.50 8.40 1l1iA1 CYS 63 HA -0.01 0.23 0.63 -0.75 4.58 4.67 1l1iA1 CYS 63 HB2 -0.02 -0.10 -0.17 -0.04 2.97 2.63 1l1iA1 CYS 63 HB3 -0.02 0.09 -0.27 -0.04 2.97 2.73 1l1iA1 THR 64 H -0.01 0.39 0.06 -0.55 8.28 8.17 1l1iA1 THR 64 HA -0.00 0.05 0.94 -0.75 4.39 4.62 1l1iA1 THR 64 HB -0.00 0.07 -0.04 -0.04 4.32 4.31 1l1iA1 THR 64 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.13 1l1iA1 ASP 65 H -0.01 0.09 0.00 -0.55 8.40 7.94 1l1iA1 ASP 65 HA -0.01 0.10 0.29 -0.75 4.63 4.26 1l1iA1 ASP 65 HB2 -0.01 0.51 0.38 -0.04 2.71 3.56 1l1iA1 ASP 65 HB3 -0.01 -0.05 0.23 -0.04 2.70 2.83 1l1iA1 SER 66 H -0.01 -0.00 -0.41 -0.55 8.46 7.49 1l1iA1 SER 66 HA -0.02 0.26 0.68 -0.75 4.49 4.65 1l1iA1 SER 66 HB2 -0.04 0.23 0.07 -0.04 3.95 4.16 1l1iA1 SER 66 HB3 -0.03 -0.12 -0.37 -0.04 3.93 3.37 1l1iA1 THR 67 H -0.05 0.43 0.05 -0.55 8.28 8.17 1l1iA1 THR 67 HA -0.01 -0.04 0.82 -0.75 4.39 4.41 1l1iA1 THR 67 HB -0.01 0.07 -0.14 -0.04 4.32 4.21 1l1iA1 THR 67 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.05 1l1iA1 ASN 68 H 0.02 -0.08 -0.51 -0.55 8.53 7.41 1l1iA1 ASN 68 HA 0.05 -0.02 0.18 -0.75 4.76 4.21 1l1iA1 ASN 68 HB2 -0.19 0.13 -0.07 -0.04 2.88 2.70 1l1iA1 ASN 68 HB3 -0.08 0.00 0.04 -0.04 2.79 2.72 1l1iA1 ASN 68 HD21 0.06 0.01 -0.03 -0.04 7.03 7.03 1l1iA1 ASN 68 HD22 0.03 0.02 -0.06 -0.04 7.74 7.69 1l1iA1 CYS 69 H 0.03 0.14 -0.07 -0.55 8.50 8.05 1l1iA1 CYS 69 HA -0.03 0.41 0.51 -0.75 4.58 4.71 1l1iA1 CYS 69 HB2 0.00 -0.04 -0.27 -0.04 2.97 2.61 1l1iA1 CYS 69 HB3 0.02 -0.06 -0.10 -0.04 2.97 2.79 1l1iA1 TYR 70 H 0.18 0.32 -0.29 -0.55 8.29 7.95 1l1iA1 TYR 70 HA 0.05 -0.10 0.32 -0.75 4.56 4.07 1l1iA1 TYR 70 HB2 0.35 -0.04 0.14 -0.04 3.06 3.47 1l1iA1 TYR 70 HB3 0.17 0.10 0.20 -0.04 2.98 3.41 1l1iA1 TYR 70 HD2 0.08 -0.01 -0.04 -0.04 7.15 7.14 1l1iA1 TYR 70 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.78 1l1iA1 LYS 71 H -0.01 0.08 0.36 -0.55 8.42 8.30 1l1iA1 LYS 71 HA -0.03 -0.11 0.45 -0.75 4.32 3.88 1l1iA1 LYS 71 HB2 -0.00 0.04 -0.38 -0.04 1.87 1.49 1l1iA1 LYS 71 HB3 0.01 0.03 0.33 -0.04 1.79 2.12 1l1iA1 LYS 71 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.39 1l1iA1 LYS 71 HG3 -0.05 -0.03 0.07 -0.04 1.46 1.41 1l1iA1 LYS 71 HD2 -0.08 0.03 -0.07 -0.04 1.69 1.54 1l1iA1 LYS 71 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.51 1l1iA1 LYS 71 HE2 -0.16 -0.04 -0.01 -0.04 2.99 2.74 1l1iA1 LYS 71 HE3 -0.15 0.02 0.02 -0.04 2.99 2.85 1l1iA1 ALA 72 H 0.01 -0.01 0.19 -0.55 8.40 8.05 1l1iA1 ALA 72 HA 0.02 0.39 0.87 -0.75 4.34 4.86 1l1iA1 ALA 72 HB3 0.01 0.00 -0.08 -0.04 1.41 1.31 1l1iA1 THR 73 H 0.01 0.29 0.25 -0.55 8.28 8.28 1l1iA1 THR 73 HA 0.00 0.19 0.98 -0.75 4.39 4.80 1l1iA1 THR 73 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 1l1iA1 THR 73 HG23 0.00 0.02 -0.05 -0.04 1.22 1.16 1l1iA1 ALA 74 H 0.00 0.22 0.28 -0.55 8.40 8.36 1l1iA1 ALA 74 HA 0.00 0.21 1.00 -0.75 4.34 4.80 1l1iA1 ALA 74 HB3 0.00 0.00 0.06 -0.04 1.41 1.44 1l1iA1 CYS 75 H 0.00 0.32 0.12 -0.55 8.50 8.40 1l1iA1 CYS 75 HA 0.00 0.10 0.72 -0.75 4.58 4.64 1l1iA1 CYS 75 HB2 0.01 0.06 -0.21 -0.04 2.97 2.79 1l1iA1 CYS 75 HB3 0.01 0.08 -0.14 -0.04 2.97 2.87 1l1iA1 THR 76 H 0.00 0.04 0.12 -0.55 8.28 7.89 1l1iA1 THR 76 HA 0.00 0.30 0.99 -0.75 4.39 4.93 1l1iA1 THR 76 HB 0.00 -0.17 0.18 -0.04 4.32 4.29 1l1iA1 THR 76 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 1l1iA1 ASN 77 H 0.00 0.03 0.15 -0.55 8.53 8.16 1l1iA1 ASN 77 HA 0.00 0.31 0.90 -0.75 4.76 5.22 1l1iA1 ASN 77 HB2 -0.00 0.05 0.20 -0.04 2.88 3.09 1l1iA1 ASN 77 HB3 -0.00 0.04 0.02 -0.04 2.79 2.80 1l1iA1 ASN 77 HD21 -0.00 0.06 0.10 -0.04 7.03 7.15 1l1iA1 ASN 77 HD22 -0.00 0.00 0.06 -0.04 7.74 7.75 1l1iA1 SER 78 H 0.00 0.12 -0.25 -0.55 8.46 7.79 1l1iA1 SER 78 HA -0.00 0.35 0.98 -0.75 4.49 5.06 1l1iA1 SER 78 HB2 -0.00 -0.34 -0.01 -0.04 3.95 3.55 1l1iA1 SER 78 HB3 0.00 -0.05 0.03 -0.04 3.93 3.88 1l1iA1 SER 79 H 0.00 0.50 0.45 -0.55 8.46 8.87 1l1iA1 SER 79 HA 0.04 0.27 0.84 -0.75 4.49 4.89 1l1iA1 SER 79 HB2 0.01 0.08 0.13 -0.04 3.95 4.12 1l1iA1 SER 79 HB3 0.04 -0.11 0.05 -0.04 3.93 3.87 1l1iA1 GLY 80 H 0.11 0.27 0.14 -0.55 8.43 8.39 1l1iA1 GLY 80 HA2 0.11 0.15 0.28 -0.51 4.01 4.04 1l1iA1 GLY 80 HA3 0.09 -0.14 0.42 -0.51 4.01 3.86 1l1iA1 CYS 81 H 0.05 0.04 -0.56 -0.55 8.50 7.49 1l1iA1 CYS 81 HA 0.02 0.33 0.82 -0.75 4.58 5.00 1l1iA1 CYS 81 HB2 0.01 0.06 -0.16 -0.04 2.97 2.85 1l1iA1 CYS 81 HB3 0.02 0.07 -0.20 -0.04 2.97 2.81 1l1iA1 PRO 82 HA 0.01 -0.01 0.30 -0.51 4.44 4.23 1l1iA1 PRO 82 HB2 0.01 0.03 0.11 -0.04 2.28 2.39 1l1iA1 PRO 82 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 1l1iA1 PRO 82 HG2 0.00 0.02 -0.27 -0.04 2.03 1.75 1l1iA1 PRO 82 HG3 0.00 0.16 0.00 -0.04 2.03 2.15 1l1iA1 PRO 82 HD2 0.01 0.04 -0.06 -0.04 3.68 3.64 1l1iA1 PRO 82 HD3 0.00 0.13 0.11 -0.04 3.65 3.86 1l1iA1 GLY 83 H 0.04 -0.02 0.16 -0.55 8.43 8.06 1l1iA1 GLY 83 HA2 0.03 0.02 0.36 -0.51 4.01 3.91 1l1iA1 GLY 83 HA3 0.04 0.14 0.48 -0.51 4.01 4.16 1l1iA1 HIS 84 H 0.11 0.31 0.06 -0.55 8.41 8.34 1l1iA1 HIS 84 HA 0.01 0.28 0.75 -0.75 4.63 4.91 1l1iA1 HIS 84 HB2 0.01 0.02 -0.03 -0.04 3.26 3.23 1l1iA1 HIS 84 HB3 0.02 -0.04 0.05 -0.04 3.20 3.18 1l1iA1 HIS 84 HD2 0.03 -0.09 0.02 -0.04 6.97 6.89 1l1iA1 HIS 84 HE1 0.01 0.02 0.01 -0.04 7.75 7.75