============================================================================= 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 4 0.840 -0.521 135.777 67.331 -99.200 -91.000 TYR 13 0.840 -10.825 132.557 56.496 -99.200 -91.000 TYR 32 0.840 -4.797 123.798 56.526 -99.200 -91.000 TYR 45 0.840 -7.464 135.168 74.813 -99.200 -91.000 TYR 51 0.840 -12.272 138.618 74.537 -99.200 -91.000 HIS 55 0.900 -19.347 149.131 74.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i21R1 GLU 19 HA -0.04 0.02 0.11 -0.75 4.29 3.63 3i21R1 GLU 19 HB2 -0.04 -0.03 -0.01 -0.04 2.09 1.96 3i21R1 GLU 19 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 3i21R1 GLU 19 HG2 -0.08 0.03 -0.42 -0.04 2.34 1.82 3i21R1 GLU 19 HG3 0.04 -0.01 -0.06 -0.04 2.34 2.27 3i21R1 ILE 20 H -0.01 0.21 0.10 -0.55 8.25 7.99 3i21R1 ILE 20 HA -0.04 0.06 0.52 -0.75 4.18 3.97 3i21R1 ILE 20 HB -0.02 -0.01 0.12 -0.04 1.89 1.94 3i21R1 ILE 20 HG12 -0.01 -0.00 0.03 -0.04 1.49 1.46 3i21R1 ILE 20 HG13 -0.02 0.00 0.11 -0.04 1.21 1.26 3i21R1 ILE 20 HG23 -0.01 0.01 -0.02 -0.04 0.93 0.87 3i21R1 ILE 20 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 3i21R1 ASP 21 H -0.02 0.26 -0.38 -0.55 8.40 7.71 3i21R1 ASP 21 HA 0.02 0.17 0.64 -0.75 4.63 4.71 3i21R1 ASP 21 HB2 -0.07 0.01 -0.04 -0.04 2.71 2.56 3i21R1 ASP 21 HB3 -0.20 -0.20 -0.00 -0.04 2.70 2.25 3i21R1 TYR 22 H 0.12 0.24 0.09 -0.55 8.29 8.19 3i21R1 TYR 22 HA -0.01 0.14 0.48 -0.75 4.56 4.42 3i21R1 TYR 22 HB2 0.01 0.17 0.12 -0.04 3.06 3.32 3i21R1 TYR 22 HB3 0.00 -0.01 0.12 -0.04 2.98 3.06 3i21R1 TYR 22 HD2 0.01 -0.00 -0.10 -0.04 7.15 7.02 3i21R1 TYR 22 HE2 0.02 0.04 -0.05 -0.04 6.85 6.82 3i21R1 LYS 23 H -0.53 0.01 -0.32 -0.55 8.42 7.02 3i21R1 LYS 23 HA -0.23 0.23 0.63 -0.75 4.32 4.21 3i21R1 LYS 23 HB2 -0.22 0.04 0.06 -0.04 1.87 1.70 3i21R1 LYS 23 HB3 -0.53 0.08 0.04 -0.04 1.79 1.34 3i21R1 LYS 23 HG2 -0.68 -0.20 0.04 -0.04 1.46 0.58 3i21R1 LYS 23 HG3 -0.26 0.03 -0.09 -0.04 1.46 1.11 3i21R1 LYS 23 HD2 -0.19 0.04 -0.01 -0.04 1.69 1.49 3i21R1 LYS 23 HD3 -0.48 0.04 -0.01 -0.04 1.68 1.19 3i21R1 LYS 23 HE2 -0.06 0.04 0.00 -0.04 2.99 2.94 3i21R1 LYS 23 HE3 -0.19 -0.06 0.04 -0.04 2.99 2.74 3i21R1 ASP 24 H -0.11 0.21 -0.48 -0.55 8.40 7.47 3i21R1 ASP 24 HA -0.04 0.14 0.54 -0.75 4.63 4.51 3i21R1 ASP 24 HB2 -0.04 -0.02 0.08 -0.04 2.71 2.69 3i21R1 ASP 24 HB3 -0.02 0.19 0.14 -0.04 2.70 2.96 3i21R1 ILE 25 H -0.03 0.59 -0.72 -0.55 8.25 7.54 3i21R1 ILE 25 HA 0.02 -0.02 -0.04 -0.75 4.18 3.39 3i21R1 ILE 25 HB 0.03 0.03 0.00 -0.04 1.89 1.92 3i21R1 ILE 25 HG12 0.00 0.01 -0.07 -0.04 1.49 1.39 3i21R1 ILE 25 HG13 0.01 -0.01 -0.44 -0.04 1.21 0.74 3i21R1 ILE 25 HG23 0.02 0.10 -0.03 -0.04 0.93 0.98 3i21R1 ILE 25 HD13 0.02 0.02 -0.06 -0.04 0.88 0.82 3i21R1 ALA 26 H 0.01 0.04 -0.95 -0.55 8.40 6.95 3i21R1 ALA 26 HA 0.02 0.16 0.61 -0.75 4.34 4.37 3i21R1 ALA 26 HB3 0.01 0.00 0.02 -0.04 1.41 1.41 3i21R1 THR 27 H 0.04 0.54 0.16 -0.55 8.28 8.47 3i21R1 THR 27 HA 0.10 0.20 0.74 -0.75 4.39 4.67 3i21R1 THR 27 HB 0.19 0.00 0.01 -0.04 4.32 4.49 3i21R1 THR 27 HG23 0.06 -0.01 -0.02 -0.04 1.22 1.22 3i21R1 LEU 28 H 0.06 0.24 -0.06 -0.55 8.37 8.06 3i21R1 LEU 28 HA 0.11 0.05 0.25 -0.75 4.35 4.01 3i21R1 LEU 28 HB2 0.05 0.00 -0.09 -0.04 1.64 1.55 3i21R1 LEU 28 HB3 0.05 0.05 -0.05 -0.04 1.64 1.65 3i21R1 LEU 28 HG -0.01 -0.01 -0.03 -0.04 1.64 1.55 3i21R1 LEU 28 HD13 0.01 -0.00 -0.17 -0.04 0.93 0.73 3i21R1 LEU 28 HD23 0.06 0.02 -0.12 -0.04 0.89 0.80 3i21R1 LYS 29 H 0.08 0.16 -0.74 -0.55 8.42 7.36 3i21R1 LYS 29 HA 0.05 0.11 0.46 -0.75 4.32 4.19 3i21R1 LYS 29 HB2 0.02 -0.00 -0.03 -0.04 1.87 1.82 3i21R1 LYS 29 HB3 0.03 0.03 0.01 -0.04 1.79 1.82 3i21R1 LYS 29 HG2 0.04 0.40 -0.05 -0.04 1.46 1.81 3i21R1 LYS 29 HG3 0.04 -0.04 -0.27 -0.04 1.46 1.16 3i21R1 LYS 29 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 3i21R1 LYS 29 HD3 0.02 -0.02 0.08 -0.04 1.68 1.72 3i21R1 LYS 29 HE2 0.01 0.04 -0.09 -0.04 2.99 2.91 3i21R1 LYS 29 HE3 0.01 -0.02 -0.18 -0.04 2.99 2.76 3i21R1 ASN 30 H 0.11 0.43 -0.31 -0.55 8.53 8.21 3i21R1 ASN 30 HA -0.07 0.05 0.52 -0.75 4.76 4.51 3i21R1 ASN 30 HB2 -0.02 -0.03 0.18 -0.04 2.88 2.97 3i21R1 ASN 30 HB3 -0.05 0.17 0.13 -0.04 2.79 3.01 3i21R1 ASN 30 HD21 -0.32 -0.04 -0.00 -0.04 7.03 6.63 3i21R1 ASN 30 HD22 -0.42 -0.01 -0.02 -0.04 7.74 7.25 3i21R1 TYR 31 H 0.22 0.25 -0.61 -0.55 8.29 7.60 3i21R1 TYR 31 HA 0.00 0.19 0.80 -0.75 4.56 4.81 3i21R1 TYR 31 HB2 0.01 0.08 0.03 -0.04 3.06 3.13 3i21R1 TYR 31 HB3 0.01 -0.05 0.14 -0.04 2.98 3.03 3i21R1 TYR 31 HD2 0.01 0.08 -0.06 -0.04 7.15 7.14 3i21R1 TYR 31 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.74 3i21R1 ILE 32 H 0.05 0.36 -0.21 -0.55 8.25 7.90 3i21R1 ILE 32 HA 0.04 -0.11 1.00 -0.75 4.18 4.35 3i21R1 ILE 32 HB 0.01 0.31 0.01 -0.04 1.89 2.18 3i21R1 ILE 32 HG12 0.03 -0.05 -0.01 -0.04 1.49 1.42 3i21R1 ILE 32 HG13 0.03 0.01 0.08 -0.04 1.21 1.29 3i21R1 ILE 32 HG23 0.04 -0.05 -0.11 -0.04 0.93 0.77 3i21R1 ILE 32 HD13 0.01 0.02 -0.20 -0.04 0.88 0.67 3i21R1 THR 33 H 0.01 0.60 0.13 -0.55 8.28 8.48 3i21R1 THR 33 HA -0.00 0.18 0.57 -0.75 4.39 4.38 3i21R1 THR 33 HB -0.00 -0.02 0.08 -0.04 4.32 4.34 3i21R1 THR 33 HG23 0.00 0.07 -0.06 -0.04 1.22 1.19 3i21R1 GLU 34 H -0.00 0.16 0.11 -0.55 8.60 8.31 3i21R1 GLU 34 HA 0.00 0.22 0.36 -0.75 4.29 4.11 3i21R1 GLU 34 HB2 -0.00 -0.05 0.13 -0.04 2.09 2.13 3i21R1 GLU 34 HB3 -0.00 0.02 0.20 -0.04 1.99 2.17 3i21R1 GLU 34 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 3i21R1 GLU 34 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.32 3i21R1 SER 35 H 0.00 -0.01 -0.91 -0.55 8.46 6.99 3i21R1 SER 35 HA 0.00 0.21 0.72 -0.75 4.49 4.67 3i21R1 SER 35 HB2 0.00 -0.03 0.11 -0.04 3.95 4.00 3i21R1 SER 35 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.92 3i21R1 GLY 36 H 0.00 0.59 -0.03 -0.55 8.43 8.45 3i21R1 GLY 36 HA2 0.00 0.11 0.31 -0.51 4.01 3.92 3i21R1 GLY 36 HA3 0.00 0.28 0.75 -0.51 4.01 4.53 3i21R1 LYS 37 H -0.00 0.01 -0.33 -0.55 8.42 7.55 3i21R1 LYS 37 HA -0.02 0.04 0.26 -0.75 4.32 3.84 3i21R1 LYS 37 HB2 0.00 -0.09 -0.04 -0.04 1.87 1.70 3i21R1 LYS 37 HB3 -0.00 0.05 -0.01 -0.04 1.79 1.79 3i21R1 LYS 37 HG2 -0.00 0.07 0.00 -0.04 1.46 1.49 3i21R1 LYS 37 HG3 0.00 -0.06 -0.08 -0.04 1.46 1.28 3i21R1 LYS 37 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 3i21R1 LYS 37 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.58 3i21R1 LYS 37 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 3i21R1 LYS 37 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 3i21R1 ILE 38 H -0.01 0.08 0.15 -0.55 8.25 7.92 3i21R1 ILE 38 HA 0.02 0.17 0.68 -0.75 4.18 4.29 3i21R1 ILE 38 HB -0.01 -0.08 0.19 -0.04 1.89 1.95 3i21R1 ILE 38 HG12 -0.02 0.10 0.05 -0.04 1.49 1.57 3i21R1 ILE 38 HG13 -0.04 -0.04 0.11 -0.04 1.21 1.20 3i21R1 ILE 38 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 3i21R1 ILE 38 HD13 -0.04 -0.02 0.05 -0.04 0.88 0.84 3i21R1 VAL 39 H 0.04 0.43 0.43 -0.55 8.24 8.59 3i21R1 VAL 39 HA 0.02 -0.01 0.29 -0.75 4.13 3.67 3i21R1 VAL 39 HB 0.06 0.15 0.00 -0.04 2.12 2.30 3i21R1 VAL 39 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.76 3i21R1 VAL 39 HG23 0.01 -0.02 -0.26 -0.04 0.95 0.64 3i21R1 PRO 40 HA 0.02 0.08 0.47 -0.51 4.44 4.50 3i21R1 PRO 40 HB2 0.01 -0.09 0.06 -0.04 2.28 2.22 3i21R1 PRO 40 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 3i21R1 PRO 40 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 3i21R1 PRO 40 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 3i21R1 PRO 40 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 3i21R1 PRO 40 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 3i21R1 SER 41 H 0.03 0.21 0.21 -0.55 8.46 8.36 3i21R1 SER 41 HA 0.05 0.05 0.39 -0.75 4.49 4.23 3i21R1 SER 41 HB2 0.03 0.20 0.06 -0.04 3.95 4.21 3i21R1 SER 41 HB3 0.03 0.07 0.16 -0.04 3.93 4.16 3i21R1 ARG 42 H 0.02 0.10 -0.12 -0.55 8.46 7.90 3i21R1 ARG 42 HA 0.01 0.06 0.39 -0.75 4.34 4.05 3i21R1 ARG 42 HB2 0.01 0.06 0.01 -0.04 1.90 1.94 3i21R1 ARG 42 HB3 0.01 -0.01 0.08 -0.04 1.80 1.84 3i21R1 ARG 42 HG2 0.01 -0.20 -0.19 -0.04 1.67 1.25 3i21R1 ARG 42 HG3 0.01 0.08 -0.14 -0.04 1.67 1.58 3i21R1 ARG 42 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 3i21R1 ARG 42 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 3i21R1 ILE 43 H 0.02 0.34 -0.63 -0.55 8.25 7.43 3i21R1 ILE 43 HA 0.00 0.16 0.74 -0.75 4.18 4.33 3i21R1 ILE 43 HB 0.01 0.16 0.07 -0.04 1.89 2.09 3i21R1 ILE 43 HG12 0.01 -0.11 -0.09 -0.04 1.49 1.25 3i21R1 ILE 43 HG13 0.00 -0.00 -0.03 -0.04 1.21 1.14 3i21R1 ILE 43 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.79 3i21R1 ILE 43 HD13 0.00 0.02 -0.19 -0.04 0.88 0.67 3i21R1 THR 44 H 0.04 0.26 0.12 -0.55 8.28 8.15 3i21R1 THR 44 HA 0.00 0.15 0.51 -0.75 4.39 4.30 3i21R1 THR 44 HB 0.16 -0.00 0.08 -0.04 4.32 4.52 3i21R1 THR 44 HG23 0.08 0.04 -0.09 -0.04 1.22 1.21 3i21R1 GLY 45 H 0.02 0.45 -0.43 -0.55 8.43 7.93 3i21R1 GLY 45 HA2 0.01 0.01 0.17 -0.51 4.01 3.69 3i21R1 GLY 45 HA3 0.01 0.03 0.26 -0.51 4.01 3.80 3i21R1 THR 46 H 0.05 0.03 -0.41 -0.55 8.28 7.41 3i21R1 THR 46 HA 0.02 0.11 0.65 -0.75 4.39 4.42 3i21R1 THR 46 HB 0.14 0.12 -0.03 -0.04 4.32 4.51 3i21R1 THR 46 HG23 0.06 -0.02 0.03 -0.04 1.22 1.25 3i21R1 ARG 47 H -0.06 0.17 0.16 -0.55 8.46 8.17 3i21R1 ARG 47 HA -0.01 0.11 0.34 -0.75 4.34 4.03 3i21R1 ARG 47 HB2 -0.02 -0.05 0.14 -0.04 1.90 1.93 3i21R1 ARG 47 HB3 -0.10 0.15 0.16 -0.04 1.80 1.97 3i21R1 ARG 47 HG2 -0.21 -0.01 0.07 -0.04 1.67 1.48 3i21R1 ARG 47 HG3 0.07 -0.28 -0.10 -0.04 1.67 1.32 3i21R1 ARG 47 HD2 -1.01 0.01 -0.00 -0.04 3.22 2.18 3i21R1 ARG 47 HD3 -0.24 0.05 0.04 -0.04 3.22 3.04 3i21R1 ALA 48 H 0.03 0.17 0.18 -0.55 8.40 8.23 3i21R1 ALA 48 HA 0.04 0.15 0.35 -0.75 4.34 4.13 3i21R1 ALA 48 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 3i21R1 LYS 49 H 0.10 0.07 -0.08 -0.55 8.42 7.95 3i21R1 LYS 49 HA 0.05 0.12 0.37 -0.75 4.32 4.11 3i21R1 LYS 49 HB2 0.12 -0.01 0.10 -0.04 1.87 2.04 3i21R1 LYS 49 HB3 0.35 0.00 -0.02 -0.04 1.79 2.08 3i21R1 LYS 49 HG2 0.03 0.02 0.06 -0.04 1.46 1.53 3i21R1 LYS 49 HG3 0.07 0.03 0.01 -0.04 1.46 1.53 3i21R1 LYS 49 HD2 -0.10 -0.01 -0.25 -0.04 1.69 1.29 3i21R1 LYS 49 HD3 -0.06 0.03 0.00 -0.04 1.68 1.60 3i21R1 LYS 49 HE2 0.14 -0.03 -0.09 -0.04 2.99 2.98 3i21R1 LYS 49 HE3 -0.32 0.02 -0.07 -0.04 2.99 2.58 3i21R1 TYR 50 H 0.35 0.08 -0.44 -0.55 8.29 7.72 3i21R1 TYR 50 HA -0.03 0.12 0.65 -0.75 4.56 4.55 3i21R1 TYR 50 HB2 -0.02 0.06 0.03 -0.04 3.06 3.08 3i21R1 TYR 50 HB3 -0.05 0.03 -0.02 -0.04 2.98 2.90 3i21R1 TYR 50 HD2 -0.02 -0.10 -0.09 -0.04 7.15 6.90 3i21R1 TYR 50 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.78 3i21R1 GLN 51 H 0.11 0.66 -0.03 -0.55 8.47 8.66 3i21R1 GLN 51 HA 0.02 -0.00 0.28 -0.75 4.36 3.90 3i21R1 GLN 51 HB2 0.04 0.15 0.01 -0.04 2.15 2.31 3i21R1 GLN 51 HB3 0.04 -0.02 0.09 -0.04 2.02 2.09 3i21R1 GLN 51 HG2 0.03 -0.08 0.03 -0.04 2.40 2.34 3i21R1 GLN 51 HG3 0.02 0.02 -0.03 -0.04 2.39 2.36 3i21R1 GLN 51 HE21 0.04 0.29 0.10 -0.04 6.97 7.37 3i21R1 GLN 51 HE22 0.03 -0.15 0.13 -0.04 7.69 7.65 3i21R1 ARG 52 H 0.02 0.11 -1.09 -0.55 8.46 6.96 3i21R1 ARG 52 HA 0.00 0.11 0.78 -0.75 4.34 4.47 3i21R1 ARG 52 HB2 -0.01 0.13 0.07 -0.04 1.90 2.05 3i21R1 ARG 52 HB3 -0.01 -0.03 -0.03 -0.04 1.80 1.69 3i21R1 ARG 52 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.58 3i21R1 ARG 52 HG3 0.01 0.17 -0.05 -0.04 1.67 1.76 3i21R1 ARG 52 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 3i21R1 ARG 52 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.13 3i21R1 GLN 53 H -0.04 0.22 0.10 -0.55 8.47 8.21 3i21R1 GLN 53 HA -0.04 0.01 0.42 -0.75 4.36 4.00 3i21R1 GLN 53 HB2 -0.08 -0.02 0.21 -0.04 2.15 2.22 3i21R1 GLN 53 HB3 -0.07 0.09 0.05 -0.04 2.02 2.05 3i21R1 GLN 53 HG2 -0.10 -0.02 0.10 -0.04 2.40 2.33 3i21R1 GLN 53 HG3 -0.14 0.11 0.25 -0.04 2.39 2.57 3i21R1 GLN 53 HE21 -0.62 -0.04 -0.04 -0.04 6.97 6.22 3i21R1 GLN 53 HE22 -0.40 0.07 -0.02 -0.04 7.69 7.29 3i21R1 LEU 54 H -0.04 0.46 -0.12 -0.55 8.37 8.13 3i21R1 LEU 54 HA -0.06 -0.00 0.23 -0.75 4.35 3.76 3i21R1 LEU 54 HB2 -0.09 0.01 -0.03 -0.04 1.64 1.49 3i21R1 LEU 54 HB3 -0.05 0.03 -0.02 -0.04 1.64 1.57 3i21R1 LEU 54 HG -0.08 0.07 -0.12 -0.04 1.64 1.47 3i21R1 LEU 54 HD13 -0.19 -0.02 -0.02 -0.04 0.93 0.66 3i21R1 LEU 54 HD23 -0.47 -0.00 -0.06 -0.04 0.89 0.32 3i21R1 ALA 55 H -0.02 0.26 -0.27 -0.55 8.40 7.83 3i21R1 ALA 55 HA -0.02 0.00 0.45 -0.75 4.34 4.02 3i21R1 ALA 55 HB3 -0.01 0.03 0.12 -0.04 1.41 1.50 3i21R1 ARG 56 H -0.01 0.54 -0.02 -0.55 8.46 8.42 3i21R1 ARG 56 HA 0.00 -0.06 0.45 -0.75 4.34 3.98 3i21R1 ARG 56 HB2 -0.01 0.24 0.33 -0.04 1.90 2.41 3i21R1 ARG 56 HB3 -0.01 -0.09 0.02 -0.04 1.80 1.68 3i21R1 ARG 56 HG2 -0.01 0.07 0.07 -0.04 1.67 1.76 3i21R1 ARG 56 HG3 -0.02 -0.07 -0.01 -0.04 1.67 1.54 3i21R1 ARG 56 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 3i21R1 ARG 56 HD3 -0.00 -0.02 0.06 -0.04 3.22 3.22 3i21R1 ALA 57 H 0.00 0.68 -0.07 -0.55 8.40 8.47 3i21R1 ALA 57 HA 0.07 -0.09 0.34 -0.75 4.34 3.90 3i21R1 ALA 57 HB3 0.06 0.01 -0.05 -0.04 1.41 1.39 3i21R1 ILE 58 H 0.00 0.91 -0.01 -0.55 8.25 8.61 3i21R1 ILE 58 HA 0.02 -0.05 0.29 -0.75 4.18 3.69 3i21R1 ILE 58 HB -0.02 0.05 0.20 -0.04 1.89 2.07 3i21R1 ILE 58 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.43 3i21R1 ILE 58 HG13 -0.00 0.05 0.04 -0.04 1.21 1.26 3i21R1 ILE 58 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.62 3i21R1 ILE 58 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 3i21R1 LYS 59 H -0.04 0.79 0.03 -0.55 8.42 8.65 3i21R1 LYS 59 HA -0.25 -0.03 0.40 -0.75 4.32 3.69 3i21R1 LYS 59 HB2 0.05 0.10 0.18 -0.04 1.87 2.15 3i21R1 LYS 59 HB3 0.00 -0.09 0.06 -0.04 1.79 1.72 3i21R1 LYS 59 HG2 -0.10 -0.08 0.06 -0.04 1.46 1.31 3i21R1 LYS 59 HG3 -0.04 0.35 0.16 -0.04 1.46 1.88 3i21R1 LYS 59 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.61 3i21R1 LYS 59 HD3 0.02 -0.06 -0.00 -0.04 1.68 1.60 3i21R1 LYS 59 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3i21R1 LYS 59 HE3 -0.01 -0.05 -0.15 -0.04 2.99 2.73 3i21R1 ARG 60 H 0.02 0.62 -0.11 -0.55 8.46 8.44 3i21R1 ARG 60 HA 0.29 -0.05 0.40 -0.75 4.34 4.22 3i21R1 ARG 60 HB2 -0.16 0.18 0.20 -0.04 1.90 2.08 3i21R1 ARG 60 HB3 -0.42 -0.10 0.02 -0.04 1.80 1.26 3i21R1 ARG 60 HG2 -0.05 -0.08 0.04 -0.04 1.67 1.54 3i21R1 ARG 60 HG3 -0.03 0.43 0.01 -0.04 1.67 2.04 3i21R1 ARG 60 HD2 -0.19 -0.07 -0.03 -0.04 3.22 2.89 3i21R1 ARG 60 HD3 -0.29 -0.04 -0.01 -0.04 3.22 2.84 3i21R1 ALA 61 H 0.04 0.63 -0.05 -0.55 8.40 8.48 3i21R1 ALA 61 HA 0.19 -0.06 0.35 -0.75 4.34 4.07 3i21R1 ALA 61 HB3 0.11 0.05 0.11 -0.04 1.41 1.64 3i21R1 ARG 62 H -0.10 0.58 -0.12 -0.55 8.46 8.26 3i21R1 ARG 62 HA -0.00 0.17 0.36 -0.75 4.34 4.11 3i21R1 ARG 62 HB2 -0.63 0.12 0.16 -0.04 1.90 1.51 3i21R1 ARG 62 HB3 -0.34 -0.12 -0.03 -0.04 1.80 1.28 3i21R1 ARG 62 HG2 -0.20 0.05 -0.28 -0.04 1.67 1.21 3i21R1 ARG 62 HG3 -0.18 0.20 -0.01 -0.04 1.67 1.64 3i21R1 ARG 62 HD2 -0.50 -0.04 0.06 -0.04 3.22 2.70 3i21R1 ARG 62 HD3 -0.73 -0.08 -0.01 -0.04 3.22 2.37 3i21R1 TYR 63 H -0.23 0.46 -0.06 -0.55 8.29 7.91 3i21R1 TYR 63 HA 0.18 -0.03 0.40 -0.75 4.56 4.36 3i21R1 TYR 63 HB2 -0.01 0.16 0.19 -0.04 3.06 3.36 3i21R1 TYR 63 HB3 0.03 -0.07 0.06 -0.04 2.98 2.96 3i21R1 TYR 63 HD2 0.05 -0.02 0.05 -0.04 7.15 7.18 3i21R1 TYR 63 HE2 0.06 -0.07 -0.11 -0.04 6.85 6.69 3i21R1 LEU 64 H 0.14 0.43 -0.18 -0.55 8.37 8.22 3i21R1 LEU 64 HA 0.10 0.02 0.46 -0.75 4.35 4.17 3i21R1 LEU 64 HB2 0.14 0.08 0.11 -0.04 1.64 1.93 3i21R1 LEU 64 HB3 0.12 -0.05 0.13 -0.04 1.64 1.80 3i21R1 LEU 64 HG 0.04 0.10 -0.01 -0.04 1.64 1.72 3i21R1 LEU 64 HD13 0.27 -0.03 -0.02 -0.04 0.93 1.11 3i21R1 LEU 64 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 3i21R1 SER 65 H 0.11 0.57 -0.83 -0.55 8.46 7.76 3i21R1 SER 65 HA 0.08 0.16 0.36 -0.75 4.49 4.34 3i21R1 SER 65 HB2 0.05 -0.01 -0.00 -0.04 3.95 3.95 3i21R1 SER 65 HB3 0.05 0.05 0.09 -0.04 3.93 4.07 3i21R1 LEU 66 H 0.08 0.42 -0.22 -0.55 8.37 8.11 3i21R1 LEU 66 HA 0.05 0.10 0.73 -0.75 4.35 4.47 3i21R1 LEU 66 HB2 0.08 -0.07 -0.00 -0.04 1.64 1.61 3i21R1 LEU 66 HB3 0.06 -0.08 0.05 -0.04 1.64 1.63 3i21R1 LEU 66 HG 0.12 0.17 -0.04 -0.04 1.64 1.85 3i21R1 LEU 66 HD13 0.23 -0.05 0.01 -0.04 0.93 1.07 3i21R1 LEU 66 HD23 0.08 0.02 -0.11 -0.04 0.89 0.84 3i21R1 LEU 67 H 0.05 0.10 -0.21 -0.55 8.37 7.77 3i21R1 LEU 67 HA 0.03 0.22 0.76 -0.75 4.35 4.61 3i21R1 LEU 67 HB2 -0.00 -0.04 -0.17 -0.04 1.64 1.39 3i21R1 LEU 67 HB3 0.01 0.11 0.00 -0.04 1.64 1.72 3i21R1 LEU 67 HG 0.05 -0.10 -0.15 -0.04 1.64 1.40 3i21R1 LEU 67 HD13 0.03 -0.00 -0.12 -0.04 0.93 0.80 3i21R1 LEU 67 HD23 0.04 0.01 -0.35 -0.04 0.89 0.54 3i21R1 PRO 68 HA 0.08 0.00 0.55 -0.51 4.44 4.55 3i21R1 PRO 68 HB2 0.04 0.45 -0.04 -0.04 2.28 2.70 3i21R1 PRO 68 HB3 0.04 -0.00 0.01 -0.04 2.02 2.03 3i21R1 PRO 68 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 3i21R1 PRO 68 HG3 0.02 0.01 0.02 -0.04 2.03 2.04 3i21R1 PRO 68 HD2 0.02 0.05 0.16 -0.04 3.68 3.87 3i21R1 PRO 68 HD3 0.03 0.16 0.09 -0.04 3.65 3.89 3i21R1 TYR 69 H 0.23 0.13 0.14 -0.55 8.29 8.24 3i21R1 TYR 69 HA -0.07 0.02 0.47 -0.75 4.56 4.24 3i21R1 TYR 69 HB2 -0.02 0.01 0.20 -0.04 3.06 3.20 3i21R1 TYR 69 HB3 -0.02 -0.07 0.09 -0.04 2.98 2.94 3i21R1 TYR 69 HD2 -0.06 0.04 -0.01 -0.04 7.15 7.07 3i21R1 TYR 69 HE2 -0.15 -0.00 -0.09 -0.04 6.85 6.57 3i21R1 THR 70 H 0.18 -0.01 -0.03 -0.55 8.28 7.87 3i21R1 THR 70 HA 0.06 0.22 0.67 -0.75 4.39 4.58 3i21R1 THR 70 HB 0.10 0.01 0.05 -0.04 4.32 4.44 3i21R1 THR 70 HG23 0.10 0.01 -0.10 -0.04 1.22 1.18 3i21R1 ASP 71 H 0.04 -0.09 0.12 -0.55 8.40 7.93 3i21R1 ASP 71 HA 0.02 0.31 0.81 -0.75 4.63 5.02 3i21R1 ASP 71 HB2 0.01 0.22 -0.00 -0.04 2.71 2.90 3i21R1 ASP 71 HB3 -0.00 -0.12 0.11 -0.04 2.70 2.65 3i21R1 ARG 72 H -0.00 0.00 0.13 -0.55 8.46 8.04 3i21R1 ARG 72 HA -0.13 0.04 0.32 -0.75 4.34 3.81 3i21R1 ARG 72 HB2 -0.57 0.04 -0.04 -0.04 1.90 1.29 3i21R1 ARG 72 HB3 -0.10 0.00 0.13 -0.04 1.80 1.79 3i21R1 ARG 72 HG2 0.15 -0.12 -0.02 -0.04 1.67 1.64 3i21R1 ARG 72 HG3 0.28 0.04 0.00 -0.04 1.67 1.95 3i21R1 ARG 72 HD2 0.08 0.00 0.06 -0.04 3.22 3.32 3i21R1 ARG 72 HD3 0.05 0.05 0.06 -0.04 3.22 3.34 3i21R1 HIS 73 H 0.12 -0.04 -0.39 -0.55 8.41 7.56 3i21R1 HIS 73 HA 0.00 0.26 0.74 -0.75 4.63 4.88 3i21R1 HIS 73 HB2 0.00 -0.01 -0.00 -0.04 3.26 3.21 3i21R1 HIS 73 HB3 0.00 0.04 0.02 -0.04 3.20 3.22 3i21R1 HIS 73 HD2 -0.00 0.03 -0.05 -0.04 6.97 6.90 3i21R1 HIS 73 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66