============================================================================= 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. TYR 26 0.840 54.144 -8.275 -2.291 -99.200 -91.000 TYR 33 0.840 58.287 9.219 4.654 -99.200 -91.000 PHE 42 1.000 59.434 -1.590 0.594 -99.200 -91.000 PHE 87 1.000 69.662 -3.117 2.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n4iA20 ASP 1 HA 0.00 -0.09 0.18 -0.75 4.63 3.97 1n4iA20 ASP 1 HB2 0.00 0.07 0.01 -0.04 2.71 2.75 1n4iA20 ASP 1 HB3 -0.00 -0.05 0.19 -0.04 2.70 2.80 1n4iA20 GLY 2 H -0.00 0.23 0.12 -0.55 8.43 8.23 1n4iA20 GLY 2 HA2 0.00 0.14 0.63 -0.51 4.01 4.27 1n4iA20 GLY 2 HA3 0.00 -0.05 0.27 -0.51 4.01 3.72 1n4iA20 SER 3 H 0.00 0.11 0.14 -0.55 8.46 8.16 1n4iA20 SER 3 HA 0.00 0.13 0.40 -0.75 4.49 4.27 1n4iA20 SER 3 HB2 0.00 0.00 0.14 -0.04 3.95 4.06 1n4iA20 SER 3 HB3 0.00 -0.11 0.19 -0.04 3.93 3.97 1n4iA20 CYS 4 H 0.00 -0.02 -0.07 -0.55 8.50 7.87 1n4iA20 CYS 4 HA 0.00 0.01 0.26 -0.75 4.58 4.10 1n4iA20 CYS 4 HB2 -0.00 0.13 -0.68 -0.04 2.97 2.37 1n4iA20 CYS 4 HB3 0.00 0.06 -0.00 -0.04 2.97 2.99 1n4iA20 THR 5 H 0.00 0.01 0.12 -0.55 8.28 7.87 1n4iA20 THR 5 HA -0.00 0.25 0.50 -0.75 4.39 4.38 1n4iA20 THR 5 HB -0.00 -0.05 -0.04 -0.04 4.32 4.18 1n4iA20 THR 5 HG23 -0.01 -0.05 0.13 -0.04 1.22 1.25 1n4iA20 ASN 6 H 0.00 0.10 0.02 -0.55 8.53 8.10 1n4iA20 ASN 6 HA 0.00 0.08 0.21 -0.75 4.76 4.30 1n4iA20 ASN 6 HB2 0.00 -0.06 -0.02 -0.04 2.88 2.76 1n4iA20 ASN 6 HB3 0.01 0.07 -0.07 -0.04 2.79 2.76 1n4iA20 ASN 6 HD21 0.00 0.01 -0.35 -0.04 7.03 6.65 1n4iA20 ASN 6 HD22 0.01 -0.06 -0.80 -0.04 7.74 6.86 1n4iA20 THR 7 H -0.00 -0.03 -0.37 -0.55 8.28 7.33 1n4iA20 THR 7 HA -0.00 -0.02 0.30 -0.75 4.39 3.91 1n4iA20 THR 7 HB -0.00 0.00 -0.38 -0.04 4.32 3.90 1n4iA20 THR 7 HG23 -0.00 -0.04 0.20 -0.04 1.22 1.34 1n4iA20 ASN 8 H -0.01 0.04 -0.05 -0.55 8.53 7.97 1n4iA20 ASN 8 HA -0.01 -0.06 0.37 -0.75 4.76 4.30 1n4iA20 ASN 8 HB2 -0.01 0.12 -0.47 -0.04 2.88 2.48 1n4iA20 ASN 8 HB3 -0.02 0.00 0.20 -0.04 2.79 2.94 1n4iA20 ASN 8 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.96 1n4iA20 ASN 8 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1n4iA20 SER 9 H -0.02 0.12 -0.05 -0.55 8.46 7.97 1n4iA20 SER 9 HA -0.04 0.18 0.34 -0.75 4.49 4.22 1n4iA20 SER 9 HB2 -0.00 -0.25 -0.41 -0.04 3.95 3.25 1n4iA20 SER 9 HB3 -0.01 0.43 -0.32 -0.04 3.93 3.99 1n4iA20 GLN 10 H 0.03 0.19 -0.36 -0.55 8.47 7.79 1n4iA20 GLN 10 HA 0.00 0.22 0.82 -0.75 4.36 4.64 1n4iA20 GLN 10 HB2 -0.08 0.04 0.04 -0.04 2.15 2.11 1n4iA20 GLN 10 HB3 0.24 0.07 0.06 -0.04 2.02 2.36 1n4iA20 GLN 10 HG2 -0.04 -0.00 -0.04 -0.04 2.40 2.28 1n4iA20 GLN 10 HG3 -0.03 0.04 -0.00 -0.04 2.39 2.36 1n4iA20 GLN 10 HE21 -0.72 0.00 -0.03 -0.04 6.97 6.19 1n4iA20 GLN 10 HE22 -0.34 0.02 -0.07 -0.04 7.69 7.26 1n4iA20 LEU 11 H 0.02 0.29 -0.15 -0.55 8.37 7.99 1n4iA20 LEU 11 HA 0.03 -0.08 0.73 -0.75 4.35 4.27 1n4iA20 LEU 11 HB2 0.01 -0.19 -0.19 -0.04 1.64 1.22 1n4iA20 LEU 11 HB3 0.01 0.27 0.04 -0.04 1.64 1.92 1n4iA20 LEU 11 HG 0.01 0.22 -0.33 -0.04 1.64 1.51 1n4iA20 LEU 11 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.76 1n4iA20 LEU 11 HD23 0.00 0.03 -0.27 -0.04 0.89 0.61 1n4iA20 SER 12 H 0.04 0.26 -0.32 -0.55 8.46 7.89 1n4iA20 SER 12 HA 0.03 0.03 0.30 -0.75 4.49 4.10 1n4iA20 SER 12 HB2 0.03 -0.22 -0.18 -0.04 3.95 3.54 1n4iA20 SER 12 HB3 0.02 -0.12 -0.07 -0.04 3.93 3.72 1n4iA20 ALA 13 H 0.02 0.11 0.17 -0.55 8.40 8.15 1n4iA20 ALA 13 HA 0.01 0.11 0.34 -0.75 4.34 4.05 1n4iA20 ALA 13 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 1n4iA20 ASN 14 H 0.01 -0.13 -0.73 -0.55 8.53 7.14 1n4iA20 ASN 14 HA 0.01 0.18 0.68 -0.75 4.76 4.87 1n4iA20 ASN 14 HB2 0.01 -0.00 0.04 -0.04 2.88 2.89 1n4iA20 ASN 14 HB3 0.01 -0.02 -0.00 -0.04 2.79 2.73 1n4iA20 ASN 14 HD21 0.02 -0.04 -0.42 -0.04 7.03 6.55 1n4iA20 ASN 14 HD22 0.02 0.80 0.14 -0.04 7.74 8.66 1n4iA20 SER 15 H 0.01 0.42 -0.26 -0.55 8.46 8.09 1n4iA20 SER 15 HA 0.01 0.06 0.41 -0.75 4.49 4.22 1n4iA20 SER 15 HB2 0.03 -0.18 -0.10 -0.04 3.95 3.66 1n4iA20 SER 15 HB3 0.02 0.16 -0.21 -0.04 3.93 3.85 1n4iA20 LYS 16 H -0.02 0.09 0.20 -0.55 8.42 8.13 1n4iA20 LYS 16 HA -0.03 0.20 0.91 -0.75 4.32 4.65 1n4iA20 LYS 16 HB2 -0.07 0.03 0.09 -0.04 1.87 1.87 1n4iA20 LYS 16 HB3 -0.19 0.08 0.10 -0.04 1.79 1.73 1n4iA20 LYS 16 HG2 -0.05 -0.07 0.08 -0.04 1.46 1.37 1n4iA20 LYS 16 HG3 -0.02 0.09 0.02 -0.04 1.46 1.51 1n4iA20 LYS 16 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 1n4iA20 LYS 16 HD3 -0.28 0.01 -0.08 -0.04 1.68 1.30 1n4iA20 LYS 16 HE2 0.15 -0.05 -0.02 -0.04 2.99 3.02 1n4iA20 LYS 16 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1n4iA20 CYS 17 H -0.04 0.21 0.08 -0.55 8.50 8.20 1n4iA20 CYS 17 HA -0.04 0.09 0.88 -0.75 4.58 4.75 1n4iA20 CYS 17 HB2 -0.01 0.11 -0.17 -0.04 2.97 2.85 1n4iA20 CYS 17 HB3 -0.01 0.01 0.09 -0.04 2.97 3.02 1n4iA20 GLU 18 H -0.07 0.10 -0.03 -0.55 8.60 8.05 1n4iA20 GLU 18 HA 0.01 0.25 0.83 -0.75 4.29 4.63 1n4iA20 GLU 18 HB2 -0.16 0.14 -0.00 -0.04 2.09 2.03 1n4iA20 GLU 18 HB3 0.04 -0.08 0.25 -0.04 1.99 2.16 1n4iA20 GLU 18 HG2 0.26 -0.04 0.11 -0.04 2.34 2.63 1n4iA20 GLU 18 HG3 0.09 0.07 0.13 -0.04 2.34 2.58 1n4iA20 LYS 19 H 0.06 0.14 0.17 -0.55 8.42 8.23 1n4iA20 LYS 19 HA 0.02 0.16 0.66 -0.75 4.32 4.41 1n4iA20 LYS 19 HB2 0.03 0.01 0.17 -0.04 1.87 2.04 1n4iA20 LYS 19 HB3 0.03 -0.01 0.09 -0.04 1.79 1.86 1n4iA20 LYS 19 HG2 0.06 -0.03 0.07 -0.04 1.46 1.52 1n4iA20 LYS 19 HG3 0.07 0.11 0.04 -0.04 1.46 1.64 1n4iA20 LYS 19 HD2 0.03 0.02 0.00 -0.04 1.69 1.70 1n4iA20 LYS 19 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1n4iA20 LYS 19 HE2 0.06 -0.09 -0.13 -0.04 2.99 2.79 1n4iA20 LYS 19 HE3 0.05 0.15 -0.22 -0.04 2.99 2.93 1n4iA20 SER 20 H 0.02 -0.17 -0.41 -0.55 8.46 7.35 1n4iA20 SER 20 HA 0.03 -0.01 0.38 -0.75 4.49 4.14 1n4iA20 SER 20 HB2 0.03 -0.26 -0.59 -0.04 3.95 3.09 1n4iA20 SER 20 HB3 0.01 -0.07 -0.31 -0.04 3.93 3.52 1n4iA20 THR 21 H 0.02 0.52 0.04 -0.55 8.28 8.31 1n4iA20 THR 21 HA 0.01 0.11 0.75 -0.75 4.39 4.50 1n4iA20 THR 21 HB 0.02 -0.03 0.27 -0.04 4.32 4.54 1n4iA20 THR 21 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 1n4iA20 LEU 22 H 0.01 0.16 0.03 -0.55 8.37 8.03 1n4iA20 LEU 22 HA 0.03 0.08 0.54 -0.75 4.35 4.24 1n4iA20 LEU 22 HB2 0.01 -0.06 -0.08 -0.04 1.64 1.47 1n4iA20 LEU 22 HB3 0.01 -0.02 -0.12 -0.04 1.64 1.47 1n4iA20 LEU 22 HG 0.02 -0.08 -0.12 -0.04 1.64 1.42 1n4iA20 LEU 22 HD13 0.05 0.02 -0.43 -0.04 0.93 0.53 1n4iA20 LEU 22 HD23 0.01 -0.03 -0.46 -0.04 0.89 0.37 1n4iA20 THR 23 H 0.01 0.08 0.06 -0.55 8.28 7.89 1n4iA20 THR 23 HA -0.00 0.10 0.76 -0.75 4.39 4.49 1n4iA20 THR 23 HB 0.01 0.43 0.30 -0.04 4.32 5.01 1n4iA20 THR 23 HG23 -0.00 -0.04 0.02 -0.04 1.22 1.15 1n4iA20 ASN 24 H -0.01 0.46 0.23 -0.55 8.53 8.67 1n4iA20 ASN 24 HA -0.02 0.34 0.50 -0.75 4.76 4.83 1n4iA20 ASN 24 HB2 -0.01 0.02 -0.27 -0.04 2.88 2.59 1n4iA20 ASN 24 HB3 -0.01 -0.03 0.35 -0.04 2.79 3.05 1n4iA20 ASN 24 HD21 -0.01 -0.03 0.08 -0.04 7.03 7.02 1n4iA20 ASN 24 HD22 -0.02 -0.02 0.11 -0.04 7.74 7.77 1n4iA20 CYS 25 H -0.01 0.23 -0.29 -0.55 8.50 7.89 1n4iA20 CYS 25 HA -0.07 -0.00 0.30 -0.75 4.58 4.06 1n4iA20 CYS 25 HB2 -0.02 0.06 -0.08 -0.04 2.97 2.89 1n4iA20 CYS 25 HB3 -0.07 -0.26 0.09 -0.04 2.97 2.68 1n4iA20 TYR 26 H -0.12 -0.09 0.09 -0.55 8.29 7.62 1n4iA20 TYR 26 HA -0.10 -0.10 0.49 -0.75 4.56 4.10 1n4iA20 TYR 26 HB2 -0.10 0.32 0.35 -0.04 3.06 3.59 1n4iA20 TYR 26 HB3 -0.17 0.17 -0.15 -0.04 2.98 2.79 1n4iA20 TYR 26 HD2 -0.07 0.09 -0.02 -0.04 7.15 7.10 1n4iA20 TYR 26 HE2 -0.04 0.00 -0.02 -0.04 6.85 6.75 1n4iA20 VAL 27 H -0.04 0.01 0.23 -0.55 8.24 7.88 1n4iA20 VAL 27 HA -0.29 -0.25 0.59 -0.75 4.13 3.42 1n4iA20 VAL 27 HB 0.02 0.03 0.14 -0.04 2.12 2.27 1n4iA20 VAL 27 HG13 0.20 -0.01 0.02 -0.04 0.97 1.14 1n4iA20 VAL 27 HG23 -0.08 0.02 0.01 -0.04 0.95 0.86 1n4iA20 ASP 28 H 0.01 -0.24 0.13 -0.55 8.40 7.75 1n4iA20 ASP 28 HA 0.01 0.12 0.76 -0.75 4.63 4.77 1n4iA20 ASP 28 HB2 -0.15 0.17 -0.20 -0.04 2.71 2.49 1n4iA20 ASP 28 HB3 -0.04 -0.05 0.05 -0.04 2.70 2.62 1n4iA20 LYS 29 H 0.05 -0.17 -0.06 -0.55 8.42 7.68 1n4iA20 LYS 29 HA 0.02 0.27 0.52 -0.75 4.32 4.39 1n4iA20 LYS 29 HB2 0.02 -0.20 -0.35 -0.04 1.87 1.31 1n4iA20 LYS 29 HB3 0.02 0.05 0.06 -0.04 1.79 1.88 1n4iA20 LYS 29 HG2 0.02 0.10 0.14 -0.04 1.46 1.67 1n4iA20 LYS 29 HG3 0.01 0.01 -0.33 -0.04 1.46 1.10 1n4iA20 LYS 29 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1n4iA20 LYS 29 HD3 0.01 0.04 -0.08 -0.04 1.68 1.60 1n4iA20 LYS 29 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1n4iA20 LYS 29 HE3 0.01 0.02 0.00 -0.04 2.99 2.99 1n4iA20 SER 30 H 0.06 0.22 0.09 -0.55 8.46 8.28 1n4iA20 SER 30 HA -0.00 0.36 0.87 -0.75 4.49 4.96 1n4iA20 SER 30 HB2 0.28 -0.04 -0.02 -0.04 3.95 4.13 1n4iA20 SER 30 HB3 -0.09 -0.06 0.03 -0.04 3.93 3.76 1n4iA20 GLU 31 H -0.09 -0.07 0.04 -0.55 8.60 7.93 1n4iA20 GLU 31 HA -0.12 0.21 0.97 -0.75 4.29 4.60 1n4iA20 GLU 31 HB2 -0.03 -0.04 0.21 -0.04 2.09 2.19 1n4iA20 GLU 31 HB3 -0.18 0.12 0.10 -0.04 1.99 1.98 1n4iA20 GLU 31 HG2 -0.05 0.03 0.02 -0.04 2.34 2.29 1n4iA20 GLU 31 HG3 -0.03 0.10 -0.06 -0.04 2.34 2.31 1n4iA20 VAL 32 H -0.15 -0.03 0.16 -0.55 8.24 7.66 1n4iA20 VAL 32 HA -0.10 0.04 0.24 -0.75 4.13 3.56 1n4iA20 VAL 32 HB -0.11 0.41 0.13 -0.04 2.12 2.51 1n4iA20 VAL 32 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.83 1n4iA20 VAL 32 HG23 -0.09 -0.10 -0.35 -0.04 0.95 0.37 1n4iA20 TYR 33 H 0.03 -0.14 0.06 -0.55 8.29 7.69 1n4iA20 TYR 33 HA 0.00 0.14 0.59 -0.75 4.56 4.54 1n4iA20 TYR 33 HB2 -0.02 -0.27 0.06 -0.04 3.06 2.79 1n4iA20 TYR 33 HB3 -0.01 0.04 -0.01 -0.04 2.98 2.96 1n4iA20 TYR 33 HD2 -0.01 -0.02 -0.06 -0.04 7.15 7.01 1n4iA20 TYR 33 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 1n4iA20 GLY 34 H 0.12 -0.09 -0.30 -0.55 8.43 7.61 1n4iA20 GLY 34 HA2 0.05 0.33 0.87 -0.51 4.01 4.74 1n4iA20 GLY 34 HA3 0.05 -0.02 0.28 -0.51 4.01 3.81 1n4iA20 THR 35 H 0.03 -0.22 0.03 -0.55 8.28 7.57 1n4iA20 THR 35 HA 0.00 0.23 0.66 -0.75 4.39 4.53 1n4iA20 THR 35 HB 0.02 -0.04 0.04 -0.04 4.32 4.30 1n4iA20 THR 35 HG23 0.04 0.00 0.12 -0.04 1.22 1.34 1n4iA20 THR 36 H 0.01 0.11 0.37 -0.55 8.28 8.22 1n4iA20 THR 36 HA 0.02 0.23 0.91 -0.75 4.39 4.80 1n4iA20 THR 36 HB 0.01 0.02 -0.07 -0.04 4.32 4.25 1n4iA20 THR 36 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 1n4iA20 CYS 37 H 0.06 -0.17 0.08 -0.55 8.50 7.93 1n4iA20 CYS 37 HA 0.11 -0.12 0.35 -0.75 4.58 4.17 1n4iA20 CYS 37 HB2 0.09 -0.04 -0.26 -0.04 2.97 2.72 1n4iA20 CYS 37 HB3 0.03 0.13 0.20 -0.04 2.97 3.30 1n4iA20 THR 38 H 0.03 0.06 0.05 -0.55 8.28 7.88 1n4iA20 THR 38 HA 0.01 0.31 0.91 -0.75 4.39 4.86 1n4iA20 THR 38 HB 0.01 -0.10 0.32 -0.04 4.32 4.51 1n4iA20 THR 38 HG23 0.00 0.01 -0.04 -0.04 1.22 1.16 1n4iA20 GLY 39 H -0.00 0.65 0.07 -0.55 8.43 8.60 1n4iA20 GLY 39 HA2 -0.01 0.47 0.51 -0.51 4.01 4.47 1n4iA20 GLY 39 HA3 -0.00 -0.05 0.43 -0.51 4.01 3.87 1n4iA20 SER 40 H -0.05 0.08 -0.19 -0.55 8.46 7.75 1n4iA20 SER 40 HA -0.03 0.23 0.82 -0.75 4.49 4.75 1n4iA20 SER 40 HB2 0.01 -0.11 -0.01 -0.04 3.95 3.80 1n4iA20 SER 40 HB3 -0.01 -0.13 -0.13 -0.04 3.93 3.62 1n4iA20 ARG 41 H -0.17 0.17 0.14 -0.55 8.46 8.04 1n4iA20 ARG 41 HA -0.75 -0.02 0.43 -0.75 4.34 3.25 1n4iA20 ARG 41 HB2 -0.93 0.18 0.08 -0.04 1.90 1.19 1n4iA20 ARG 41 HB3 -0.41 0.14 -0.19 -0.04 1.80 1.30 1n4iA20 ARG 41 HG2 -0.09 -0.01 -0.16 -0.04 1.67 1.37 1n4iA20 ARG 41 HG3 -0.18 -0.15 0.04 -0.04 1.67 1.35 1n4iA20 ARG 41 HD2 -0.38 0.01 -0.08 -0.04 3.22 2.74 1n4iA20 ARG 41 HD3 -0.13 0.06 -0.06 -0.04 3.22 3.04 1n4iA20 PHE 42 H -0.58 0.14 0.13 -0.55 8.34 7.49 1n4iA20 PHE 42 HA -0.07 0.14 0.86 -0.75 4.62 4.79 1n4iA20 PHE 42 HB2 -0.06 -0.17 -0.01 -0.04 3.15 2.87 1n4iA20 PHE 42 HB3 -0.04 0.02 0.01 -0.04 3.06 3.01 1n4iA20 PHE 42 HD2 -0.04 0.03 -0.16 -0.04 7.28 7.06 1n4iA20 PHE 42 HE2 -0.04 0.08 -0.11 -0.04 7.38 7.27 1n4iA20 PHE 42 HZ -0.03 -0.00 -0.10 -0.04 7.32 7.15 1n4iA20 ASP 43 H 0.13 0.14 -0.04 -0.55 8.40 8.08 1n4iA20 ASP 43 HA 0.00 0.03 0.46 -0.75 4.63 4.36 1n4iA20 ASP 43 HB2 -0.04 0.20 -0.27 -0.04 2.71 2.56 1n4iA20 ASP 43 HB3 0.01 -0.08 -0.02 -0.04 2.70 2.57 1n4iA20 GLY 44 H 0.06 -0.17 0.07 -0.55 8.43 7.85 1n4iA20 GLY 44 HA2 0.02 0.16 0.56 -0.51 4.01 4.23 1n4iA20 GLY 44 HA3 0.02 0.22 1.11 -0.51 4.01 4.85 1n4iA20 VAL 45 H 0.00 0.34 0.56 -0.55 8.24 8.59 1n4iA20 VAL 45 HA -0.02 0.33 0.87 -0.75 4.13 4.56 1n4iA20 VAL 45 HB -0.09 0.12 0.12 -0.04 2.12 2.23 1n4iA20 VAL 45 HG13 0.01 -0.04 -0.46 -0.04 0.97 0.43 1n4iA20 VAL 45 HG23 -0.31 -0.13 -0.03 -0.04 0.95 0.44 1n4iA20 THR 46 H -0.07 0.35 0.19 -0.55 8.28 8.20 1n4iA20 THR 46 HA -0.02 -0.12 0.66 -0.75 4.39 4.15 1n4iA20 THR 46 HB 0.01 0.06 0.01 -0.04 4.32 4.36 1n4iA20 THR 46 HG23 0.09 -0.01 0.11 -0.04 1.22 1.36 1n4iA20 ILE 47 H -0.16 -0.02 0.19 -0.55 8.25 7.71 1n4iA20 ILE 47 HA -0.03 0.16 0.70 -0.75 4.18 4.27 1n4iA20 ILE 47 HB -0.19 0.05 0.08 -0.04 1.89 1.79 1n4iA20 ILE 47 HG12 -0.07 0.12 0.03 -0.04 1.49 1.53 1n4iA20 ILE 47 HG13 -0.06 -0.04 0.01 -0.04 1.21 1.08 1n4iA20 ILE 47 HG23 -0.36 -0.03 0.07 -0.04 0.93 0.57 1n4iA20 ILE 47 HD13 -0.16 0.01 -0.04 -0.04 0.88 0.65 1n4iA20 THR 48 H 0.01 0.24 0.10 -0.55 8.28 8.08 1n4iA20 THR 48 HA 0.26 0.12 0.80 -0.75 4.39 4.82 1n4iA20 THR 48 HB 0.03 -0.08 0.22 -0.04 4.32 4.45 1n4iA20 THR 48 HG23 0.04 0.06 -0.32 -0.04 1.22 0.96 1n4iA20 THR 49 H 0.04 0.30 0.14 -0.55 8.28 8.21 1n4iA20 THR 49 HA 0.03 -0.06 0.25 -0.75 4.39 3.86 1n4iA20 THR 49 HB 0.01 -0.00 0.25 -0.04 4.32 4.53 1n4iA20 THR 49 HG23 0.01 0.05 -0.05 -0.04 1.22 1.18 1n4iA20 SER 50 H -0.00 0.29 0.19 -0.55 8.46 8.40 1n4iA20 SER 50 HA -0.02 0.11 0.74 -0.75 4.49 4.57 1n4iA20 SER 50 HB2 -0.05 0.00 -0.06 -0.04 3.95 3.80 1n4iA20 SER 50 HB3 -0.06 0.27 -0.00 -0.04 3.93 4.09 1n4iA20 THR 51 H -0.03 0.23 0.04 -0.55 8.28 7.97 1n4iA20 THR 51 HA -0.02 0.03 0.86 -0.75 4.39 4.51 1n4iA20 THR 51 HB -0.02 0.07 0.10 -0.04 4.32 4.43 1n4iA20 THR 51 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 1n4iA20 SER 52 H -0.03 0.11 0.18 -0.55 8.46 8.18 1n4iA20 SER 52 HA -0.11 0.41 0.78 -0.75 4.49 4.82 1n4iA20 SER 52 HB2 -0.07 -0.06 -0.00 -0.04 3.95 3.78 1n4iA20 SER 52 HB3 -0.26 -0.01 -0.13 -0.04 3.93 3.49 1n4iA20 THR 53 H -0.04 0.36 -0.09 -0.55 8.28 7.96 1n4iA20 THR 53 HA -0.00 0.19 0.89 -0.75 4.39 4.71 1n4iA20 THR 53 HB -0.00 -0.02 0.22 -0.04 4.32 4.47 1n4iA20 THR 53 HG23 0.00 0.03 -0.01 -0.04 1.22 1.20 1n4iA20 GLY 54 H 0.01 0.28 0.03 -0.55 8.43 8.19 1n4iA20 GLY 54 HA2 0.02 0.16 0.36 -0.51 4.01 4.03 1n4iA20 GLY 54 HA3 0.02 0.19 0.56 -0.51 4.01 4.27 1n4iA20 SER 55 H 0.04 0.26 0.01 -0.55 8.46 8.22 1n4iA20 SER 55 HA 0.10 -0.00 0.59 -0.75 4.49 4.42 1n4iA20 SER 55 HB2 -0.13 0.10 -0.13 -0.04 3.95 3.74 1n4iA20 SER 55 HB3 -0.08 -0.09 -0.26 -0.04 3.93 3.46 1n4iA20 ARG 56 H 0.12 0.17 -0.10 -0.55 8.46 8.10 1n4iA20 ARG 56 HA 0.11 0.10 0.65 -0.75 4.34 4.44 1n4iA20 ARG 56 HB2 0.07 -0.04 -0.05 -0.04 1.90 1.83 1n4iA20 ARG 56 HB3 0.08 0.10 0.11 -0.04 1.80 2.05 1n4iA20 ARG 56 HG2 0.03 0.02 0.08 -0.04 1.67 1.75 1n4iA20 ARG 56 HG3 0.02 0.04 -0.01 -0.04 1.67 1.68 1n4iA20 ARG 56 HD2 0.04 -0.06 -0.10 -0.04 3.22 3.06 1n4iA20 ARG 56 HD3 0.00 0.01 -0.07 -0.04 3.22 3.12 1n4iA20 ILE 57 H 0.29 0.22 0.32 -0.55 8.25 8.52 1n4iA20 ILE 57 HA 0.18 0.41 0.68 -0.75 4.18 4.69 1n4iA20 ILE 57 HB -0.03 -0.16 0.04 -0.04 1.89 1.69 1n4iA20 ILE 57 HG12 0.30 0.15 0.09 -0.04 1.49 1.98 1n4iA20 ILE 57 HG13 -0.30 -0.13 -0.03 -0.04 1.21 0.70 1n4iA20 ILE 57 HG23 -0.10 -0.02 0.00 -0.04 0.93 0.77 1n4iA20 ILE 57 HD13 0.03 -0.03 -0.37 -0.04 0.88 0.48 1n4iA20 SER 58 H 0.11 -0.00 -0.37 -0.55 8.46 7.65 1n4iA20 SER 58 HA 0.05 -0.26 0.12 -0.75 4.49 3.65 1n4iA20 SER 58 HB2 0.04 0.09 -0.14 -0.04 3.95 3.89 1n4iA20 SER 58 HB3 0.02 0.06 -0.04 -0.04 3.93 3.93 1n4iA20 GLY 59 H 0.02 0.15 0.04 -0.55 8.43 8.09 1n4iA20 GLY 59 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 1n4iA20 GLY 59 HA3 0.01 0.18 0.69 -0.51 4.01 4.38 1n4iA20 PRO 60 HA 0.01 0.08 0.50 -0.51 4.44 4.51 1n4iA20 PRO 60 HB2 0.00 0.04 0.26 -0.04 2.28 2.53 1n4iA20 PRO 60 HB3 0.00 0.01 0.16 -0.04 2.02 2.15 1n4iA20 PRO 60 HG2 -0.00 0.07 0.06 -0.04 2.03 2.12 1n4iA20 PRO 60 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 1n4iA20 PRO 60 HD2 -0.00 0.16 0.12 -0.04 3.68 3.92 1n4iA20 PRO 60 HD3 0.00 0.09 0.15 -0.04 3.65 3.85 1n4iA20 GLY 61 H 0.01 0.93 0.17 -0.55 8.43 8.99 1n4iA20 GLY 61 HA2 0.00 -0.03 0.18 -0.51 4.01 3.65 1n4iA20 GLY 61 HA3 0.00 0.16 0.84 -0.51 4.01 4.50 1n4iA20 CYS 62 H 0.00 0.39 0.07 -0.55 8.50 8.41 1n4iA20 CYS 62 HA 0.01 0.17 0.47 -0.75 4.58 4.47 1n4iA20 CYS 62 HB2 0.01 0.09 -0.02 -0.04 2.97 3.02 1n4iA20 CYS 62 HB3 -0.01 -0.30 0.16 -0.04 2.97 2.79 1n4iA20 LYS 63 H 0.01 0.13 0.10 -0.55 8.42 8.11 1n4iA20 LYS 63 HA -0.00 0.08 0.76 -0.75 4.32 4.40 1n4iA20 LYS 63 HB2 0.01 -0.14 -0.03 -0.04 1.87 1.67 1n4iA20 LYS 63 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 1n4iA20 LYS 63 HG2 0.00 0.23 -0.04 -0.04 1.46 1.61 1n4iA20 LYS 63 HG3 0.00 -0.04 -0.05 -0.04 1.46 1.33 1n4iA20 LYS 63 HD2 0.01 -0.08 -0.11 -0.04 1.69 1.47 1n4iA20 LYS 63 HD3 0.00 0.14 -0.75 -0.04 1.68 1.03 1n4iA20 LYS 63 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 1n4iA20 LYS 63 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.85 1n4iA20 ILE 64 H -0.00 0.36 0.01 -0.55 8.25 8.07 1n4iA20 ILE 64 HA 0.05 0.18 0.64 -0.75 4.18 4.30 1n4iA20 ILE 64 HB -0.06 -0.17 0.02 -0.04 1.89 1.64 1n4iA20 ILE 64 HG12 0.08 0.12 -0.82 -0.04 1.49 0.83 1n4iA20 ILE 64 HG13 0.01 -0.03 -0.18 -0.04 1.21 0.97 1n4iA20 ILE 64 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.61 1n4iA20 ILE 64 HD13 0.25 -0.01 -0.00 -0.04 0.88 1.07 1n4iA20 SER 65 H 0.02 0.24 0.02 -0.55 8.46 8.20 1n4iA20 SER 65 HA 0.00 -0.03 0.80 -0.75 4.49 4.51 1n4iA20 SER 65 HB2 -0.00 0.13 -0.01 -0.04 3.95 4.03 1n4iA20 SER 65 HB3 -0.00 0.06 -0.07 -0.04 3.93 3.87 1n4iA20 THR 66 H -0.00 0.02 -0.15 -0.55 8.28 7.60 1n4iA20 THR 66 HA -0.00 0.34 0.49 -0.75 4.39 4.47 1n4iA20 THR 66 HB 0.00 0.29 0.10 -0.04 4.32 4.67 1n4iA20 THR 66 HG23 -0.00 -0.02 0.03 -0.04 1.22 1.18 1n4iA20 CYS 67 H -0.02 0.02 -0.01 -0.55 8.50 7.94 1n4iA20 CYS 67 HA 0.01 0.20 0.90 -0.75 4.58 4.93 1n4iA20 CYS 67 HB2 0.03 0.01 -0.12 -0.04 2.97 2.85 1n4iA20 CYS 67 HB3 -0.03 -0.11 0.00 -0.04 2.97 2.79 1n4iA20 ILE 68 H 0.00 0.20 0.12 -0.55 8.25 8.02 1n4iA20 ILE 68 HA -0.03 0.13 0.84 -0.75 4.18 4.37 1n4iA20 ILE 68 HB 0.00 -0.04 0.25 -0.04 1.89 2.07 1n4iA20 ILE 68 HG12 -0.00 0.06 0.02 -0.04 1.49 1.53 1n4iA20 ILE 68 HG13 -0.01 -0.01 -0.01 -0.04 1.21 1.14 1n4iA20 ILE 68 HG23 -0.01 0.04 0.02 -0.04 0.93 0.95 1n4iA20 ILE 68 HD13 -0.00 -0.04 -0.11 -0.04 0.88 0.68 1n4iA20 ILE 69 H -0.10 0.57 0.26 -0.55 8.25 8.44 1n4iA20 ILE 69 HA -0.03 0.29 0.81 -0.75 4.18 4.50 1n4iA20 ILE 69 HB -0.33 -0.14 0.00 -0.04 1.89 1.38 1n4iA20 ILE 69 HG12 -0.26 0.02 -0.19 -0.04 1.49 1.03 1n4iA20 ILE 69 HG13 -0.15 -0.07 -0.35 -0.04 1.21 0.59 1n4iA20 ILE 69 HG23 -0.42 -0.08 -0.45 -0.04 0.93 -0.06 1n4iA20 ILE 69 HD13 -0.57 -0.01 -0.15 -0.04 0.88 0.10 1n4iA20 THR 70 H 0.00 0.57 0.17 -0.55 8.28 8.47 1n4iA20 THR 70 HA -0.02 -0.21 0.72 -0.75 4.39 4.12 1n4iA20 THR 70 HB 0.01 0.05 0.06 -0.04 4.32 4.40 1n4iA20 THR 70 HG23 0.01 0.02 -0.04 -0.04 1.22 1.16 1n4iA20 GLY 71 H 0.00 0.34 0.17 -0.55 8.43 8.39 1n4iA20 GLY 71 HA2 0.03 0.09 0.55 -0.51 4.01 4.18 1n4iA20 GLY 71 HA3 0.03 0.14 0.82 -0.51 4.01 4.50 1n4iA20 GLY 72 H 0.04 0.04 0.05 -0.55 8.43 8.01 1n4iA20 GLY 72 HA2 0.30 -0.21 0.35 -0.51 4.01 3.94 1n4iA20 GLY 72 HA3 0.16 0.14 0.59 -0.51 4.01 4.39 1n4iA20 VAL 73 H 0.12 -0.03 -0.51 -0.55 8.24 7.27 1n4iA20 VAL 73 HA 0.19 0.24 0.87 -0.75 4.13 4.68 1n4iA20 VAL 73 HB 0.07 0.08 -0.03 -0.04 2.12 2.20 1n4iA20 VAL 73 HG13 0.07 0.06 -0.34 -0.04 0.97 0.72 1n4iA20 VAL 73 HG23 0.05 -0.11 0.01 -0.04 0.95 0.86 1n4iA20 PRO 74 HA 0.16 -0.06 0.40 -0.51 4.44 4.43 1n4iA20 PRO 74 HB2 0.16 0.14 -0.11 -0.04 2.28 2.43 1n4iA20 PRO 74 HB3 0.50 -0.04 -0.02 -0.04 2.02 2.42 1n4iA20 PRO 74 HG2 0.09 0.09 0.02 -0.04 2.03 2.18 1n4iA20 PRO 74 HG3 0.07 0.03 0.01 -0.04 2.03 2.09 1n4iA20 PRO 74 HD2 0.11 0.15 0.20 -0.04 3.68 4.10 1n4iA20 PRO 74 HD3 0.22 0.15 0.13 -0.04 3.65 4.11 1n4iA20 ALA 75 H 0.05 0.00 -0.07 -0.55 8.40 7.83 1n4iA20 ALA 75 HA 0.03 0.18 0.63 -0.75 4.34 4.42 1n4iA20 ALA 75 HB3 0.02 -0.05 0.17 -0.04 1.41 1.50 1n4iA20 PRO 76 HA 0.02 0.14 0.36 -0.51 4.44 4.45 1n4iA20 PRO 76 HB2 0.01 0.01 0.23 -0.04 2.28 2.49 1n4iA20 PRO 76 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 1n4iA20 PRO 76 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 1n4iA20 PRO 76 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1n4iA20 PRO 76 HD2 0.02 0.07 0.18 -0.04 3.68 3.90 1n4iA20 PRO 76 HD3 0.02 0.21 0.21 -0.04 3.65 4.05 1n4iA20 SER 77 H 0.02 0.79 0.09 -0.55 8.46 8.81 1n4iA20 SER 77 HA 0.01 0.16 0.75 -0.75 4.49 4.65 1n4iA20 SER 77 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 1n4iA20 SER 77 HB3 0.01 -0.20 0.12 -0.04 3.93 3.82 1n4iA20 ALA 78 H 0.01 0.16 0.18 -0.55 8.40 8.20 1n4iA20 ALA 78 HA 0.01 0.15 0.45 -0.75 4.34 4.19 1n4iA20 ALA 78 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 1n4iA20 ALA 79 H 0.01 -0.13 -0.40 -0.55 8.40 7.33 1n4iA20 ALA 79 HA 0.00 0.16 0.80 -0.75 4.34 4.55 1n4iA20 ALA 79 HB3 0.00 -0.03 0.06 -0.04 1.41 1.40 1n4iA20 CYS 80 H 0.01 -0.11 -0.05 -0.55 8.50 7.80 1n4iA20 CYS 80 HA 0.02 0.07 0.41 -0.75 4.58 4.33 1n4iA20 CYS 80 HB2 0.03 -0.32 0.33 -0.04 2.97 2.97 1n4iA20 CYS 80 HB3 0.03 0.17 0.28 -0.04 2.97 3.41 1n4iA20 LYS 81 H 0.04 -0.02 0.16 -0.55 8.42 8.05 1n4iA20 LYS 81 HA 0.02 0.26 0.77 -0.75 4.32 4.62 1n4iA20 LYS 81 HB2 0.01 0.06 0.03 -0.04 1.87 1.93 1n4iA20 LYS 81 HB3 0.02 0.13 0.11 -0.04 1.79 2.01 1n4iA20 LYS 81 HG2 0.02 -0.07 -0.22 -0.04 1.46 1.15 1n4iA20 LYS 81 HG3 0.02 0.02 -0.12 -0.04 1.46 1.33 1n4iA20 LYS 81 HD2 0.03 -0.21 -0.11 -0.04 1.69 1.36 1n4iA20 LYS 81 HD3 0.06 -0.00 0.04 -0.04 1.68 1.73 1n4iA20 LYS 81 HE2 0.10 0.10 0.14 -0.04 2.99 3.29 1n4iA20 LYS 81 HE3 0.06 -0.00 -0.64 -0.04 2.99 2.36 1n4iA20 ILE 82 H 0.01 0.20 -0.05 -0.55 8.25 7.86 1n4iA20 ILE 82 HA 0.02 -0.01 0.47 -0.75 4.18 3.90 1n4iA20 ILE 82 HB 0.01 0.02 -0.24 -0.04 1.89 1.64 1n4iA20 ILE 82 HG12 -0.05 -0.05 -0.04 -0.04 1.49 1.31 1n4iA20 ILE 82 HG13 0.06 0.05 0.26 -0.04 1.21 1.53 1n4iA20 ILE 82 HG23 -0.04 0.00 -0.05 -0.04 0.93 0.80 1n4iA20 ILE 82 HD13 0.08 -0.06 -0.34 -0.04 0.88 0.51 1n4iA20 SER 83 H 0.00 0.03 0.05 -0.55 8.46 8.00 1n4iA20 SER 83 HA -0.01 0.27 0.96 -0.75 4.49 4.96 1n4iA20 SER 83 HB2 0.00 -0.09 0.02 -0.04 3.95 3.84 1n4iA20 SER 83 HB3 -0.00 0.05 0.04 -0.04 3.93 3.97 1n4iA20 GLY 84 H -0.01 0.01 0.06 -0.55 8.43 7.95 1n4iA20 GLY 84 HA2 -0.02 0.24 0.73 -0.51 4.01 4.45 1n4iA20 GLY 84 HA3 -0.01 0.06 0.33 -0.51 4.01 3.88 1n4iA20 CYS 85 H -0.04 0.07 -0.09 -0.55 8.50 7.89 1n4iA20 CYS 85 HA 0.00 0.24 0.92 -0.75 4.58 4.99 1n4iA20 CYS 85 HB2 0.03 -0.07 0.09 -0.04 2.97 2.97 1n4iA20 CYS 85 HB3 0.04 0.00 0.10 -0.04 2.97 3.07 1n4iA20 THR 86 H 0.06 0.12 0.09 -0.55 8.28 8.00 1n4iA20 THR 86 HA -0.42 -0.05 0.34 -0.75 4.39 3.50 1n4iA20 THR 86 HB -0.10 0.20 0.30 -0.04 4.32 4.68 1n4iA20 THR 86 HG23 -0.00 0.03 -0.38 -0.04 1.22 0.83 1n4iA20 PHE 87 H -0.38 0.10 0.10 -0.55 8.34 7.60 1n4iA20 PHE 87 HA 0.02 0.32 0.55 -0.75 4.62 4.75 1n4iA20 PHE 87 HB2 0.01 0.06 0.25 -0.04 3.15 3.44 1n4iA20 PHE 87 HB3 0.02 -0.19 0.01 -0.04 3.06 2.86 1n4iA20 PHE 87 HD2 0.00 0.16 -0.85 -0.04 7.28 6.56 1n4iA20 PHE 87 HE2 -0.01 0.02 -0.19 -0.04 7.38 7.17 1n4iA20 PHE 87 HZ -0.01 0.09 -0.09 -0.04 7.32 7.27 1n4iA20 SER 88 H 0.12 0.20 0.22 -0.55 8.46 8.45 1n4iA20 SER 88 HA 0.04 0.09 0.35 -0.75 4.49 4.22 1n4iA20 SER 88 HB2 0.05 -0.01 -0.74 -0.04 3.95 3.20 1n4iA20 SER 88 HB3 0.05 0.04 0.11 -0.04 3.93 4.09 1n4iA20 ALA 89 H 0.16 -0.18 -0.46 -0.55 8.40 7.38 1n4iA20 ALA 89 HA 0.07 0.10 -0.08 -0.75 4.34 3.68 1n4iA20 ALA 89 HB3 0.05 0.03 -0.19 -0.04 1.41 1.26 1n4iA20 ASN 90 H 0.06 -0.23 -0.25 -0.55 8.53 7.57 1n4iA20 ASN 90 HA 0.04 0.17 0.10 -0.75 4.76 4.31 1n4iA20 ASN 90 HB2 0.00 0.11 0.02 -0.04 2.88 2.97 1n4iA20 ASN 90 HB3 0.05 -0.08 -0.22 -0.04 2.79 2.50 1n4iA20 ASN 90 HD21 0.02 0.23 0.08 -0.04 7.03 7.32 1n4iA20 ASN 90 HD22 0.02 0.09 -0.01 -0.04 7.74 7.80