============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 4 0.840 19.252 27.198 2.852 -99.200 -91.000 HIS 38 0.900 -0.011 -2.834 35.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqqA1 GLY 1 HA2 0.08 0.08 0.15 -0.51 4.01 3.81 2oqqA1 GLY 1 HA3 0.13 -0.12 0.22 -0.51 4.01 3.73 2oqqA1 SER 2 H 0.06 0.08 0.16 -0.55 8.46 8.22 2oqqA1 SER 2 HA 0.03 0.24 0.75 -0.75 4.49 4.75 2oqqA1 SER 2 HB2 0.02 0.06 0.05 -0.04 3.95 4.05 2oqqA1 SER 2 HB3 0.03 0.07 0.09 -0.04 3.93 4.07 2oqqA1 ALA 3 H 0.05 0.06 0.15 -0.55 8.40 8.11 2oqqA1 ALA 3 HA 0.03 0.13 0.40 -0.75 4.34 4.14 2oqqA1 ALA 3 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 2oqqA1 TYR 4 H 0.18 0.03 -0.18 -0.55 8.29 7.77 2oqqA1 TYR 4 HA -0.00 0.10 0.44 -0.75 4.56 4.35 2oqqA1 TYR 4 HB2 -0.00 0.01 0.06 -0.04 3.06 3.09 2oqqA1 TYR 4 HB3 -0.00 -0.02 0.06 -0.04 2.98 2.99 2oqqA1 TYR 4 HD2 -0.00 0.21 -0.02 -0.04 7.15 7.30 2oqqA1 TYR 4 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.78 2oqqA1 LEU 5 H 0.05 0.20 -0.57 -0.55 8.37 7.50 2oqqA1 LEU 5 HA -0.46 0.03 0.40 -0.75 4.35 3.57 2oqqA1 LEU 5 HB2 -0.01 0.14 0.17 -0.04 1.64 1.90 2oqqA1 LEU 5 HB3 -0.01 0.10 0.17 -0.04 1.64 1.85 2oqqA1 LEU 5 HG -0.07 -0.09 0.04 -0.04 1.64 1.47 2oqqA1 LEU 5 HD13 -0.07 -0.01 0.07 -0.04 0.93 0.88 2oqqA1 LEU 5 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.87 2oqqA1 SER 6 H -0.05 0.32 -0.50 -0.55 8.46 7.69 2oqqA1 SER 6 HA -0.05 0.11 0.77 -0.75 4.49 4.57 2oqqA1 SER 6 HB2 -0.02 -0.05 0.05 -0.04 3.95 3.89 2oqqA1 SER 6 HB3 -0.02 0.00 0.09 -0.04 3.93 3.96 2oqqA1 GLU 7 H -0.08 0.32 -0.22 -0.55 8.60 8.08 2oqqA1 GLU 7 HA -0.03 0.05 0.54 -0.75 4.29 4.10 2oqqA1 GLU 7 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.14 2oqqA1 GLU 7 HB3 -0.01 0.30 0.26 -0.04 1.99 2.49 2oqqA1 GLU 7 HG2 0.04 -0.04 0.05 -0.04 2.34 2.35 2oqqA1 GLU 7 HG3 -0.06 0.06 -0.42 -0.04 2.34 1.88 2oqqA1 LEU 8 H -0.16 0.17 -0.39 -0.55 8.37 7.43 2oqqA1 LEU 8 HA -0.08 0.19 0.83 -0.75 4.35 4.53 2oqqA1 LEU 8 HB2 -0.21 0.05 0.03 -0.04 1.64 1.47 2oqqA1 LEU 8 HB3 -0.14 0.00 0.04 -0.04 1.64 1.51 2oqqA1 LEU 8 HG -0.49 0.47 0.08 -0.04 1.64 1.66 2oqqA1 LEU 8 HD13 -0.99 -0.01 -0.07 -0.04 0.93 -0.19 2oqqA1 LEU 8 HD23 -0.08 -0.00 -0.14 -0.04 0.89 0.63 2oqqA1 GLU 9 H -0.09 0.22 -0.11 -0.55 8.60 8.07 2oqqA1 GLU 9 HA -0.04 0.11 0.53 -0.75 4.29 4.13 2oqqA1 GLU 9 HB2 -0.04 0.08 0.08 -0.04 2.09 2.16 2oqqA1 GLU 9 HB3 -0.04 0.00 0.11 -0.04 1.99 2.03 2oqqA1 GLU 9 HG2 -0.07 -0.07 0.06 -0.04 2.34 2.21 2oqqA1 GLU 9 HG3 -0.08 0.38 0.25 -0.04 2.34 2.86 2oqqA1 ASN 10 H -0.05 0.30 -0.21 -0.55 8.53 8.03 2oqqA1 ASN 10 HA -0.02 0.07 0.49 -0.75 4.76 4.55 2oqqA1 ASN 10 HB2 -0.02 -0.01 0.10 -0.04 2.88 2.91 2oqqA1 ASN 10 HB3 -0.03 0.44 0.28 -0.04 2.79 3.44 2oqqA1 ASN 10 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.91 2oqqA1 ASN 10 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.66 2oqqA1 ARG 11 H -0.03 0.17 -0.56 -0.55 8.46 7.48 2oqqA1 ARG 11 HA -0.01 0.03 0.40 -0.75 4.34 4.00 2oqqA1 ARG 11 HB2 -0.02 0.36 0.22 -0.04 1.90 2.42 2oqqA1 ARG 11 HB3 -0.02 0.08 0.08 -0.04 1.80 1.90 2oqqA1 ARG 11 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 2oqqA1 ARG 11 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.67 2oqqA1 ARG 11 HD2 -0.00 0.05 0.07 -0.04 3.22 3.30 2oqqA1 ARG 11 HD3 -0.01 0.00 0.04 -0.04 3.22 3.21 2oqqA1 VAL 12 H -0.03 0.26 -0.51 -0.55 8.24 7.41 2oqqA1 VAL 12 HA -0.01 0.05 0.47 -0.75 4.13 3.89 2oqqA1 VAL 12 HB -0.03 0.10 0.19 -0.04 2.12 2.34 2oqqA1 VAL 12 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.79 2oqqA1 VAL 12 HG23 -0.02 0.07 0.06 -0.04 0.95 1.02 2oqqA1 LYS 13 H -0.02 0.45 -0.18 -0.55 8.42 8.11 2oqqA1 LYS 13 HA -0.01 0.03 0.43 -0.75 4.32 4.02 2oqqA1 LYS 13 HB2 -0.01 0.11 0.24 -0.04 1.87 2.16 2oqqA1 LYS 13 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.71 2oqqA1 LYS 13 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.42 2oqqA1 LYS 13 HG3 -0.02 0.25 0.13 -0.04 1.46 1.78 2oqqA1 LYS 13 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 2oqqA1 LYS 13 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 2oqqA1 LYS 13 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 2oqqA1 LYS 13 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.91 2oqqA1 ASP 14 H -0.01 0.64 -0.04 -0.55 8.40 8.44 2oqqA1 ASP 14 HA -0.01 0.01 0.43 -0.75 4.63 4.31 2oqqA1 ASP 14 HB2 -0.01 0.07 0.13 -0.04 2.71 2.86 2oqqA1 ASP 14 HB3 -0.01 0.06 0.09 -0.04 2.70 2.80 2oqqA1 LEU 15 H -0.01 0.51 -0.28 -0.55 8.37 8.04 2oqqA1 LEU 15 HA -0.00 -0.01 0.44 -0.75 4.35 4.01 2oqqA1 LEU 15 HB2 -0.01 0.18 0.25 -0.04 1.64 2.02 2oqqA1 LEU 15 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.54 2oqqA1 LEU 15 HG -0.00 -0.02 0.03 -0.04 1.64 1.61 2oqqA1 LEU 15 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.90 2oqqA1 LEU 15 HD23 -0.00 0.09 0.07 -0.04 0.89 1.00 2oqqA1 GLU 16 H -0.01 0.55 -0.25 -0.55 8.60 8.35 2oqqA1 GLU 16 HA -0.00 0.00 0.45 -0.75 4.29 3.98 2oqqA1 GLU 16 HB2 -0.01 0.13 0.21 -0.04 2.09 2.38 2oqqA1 GLU 16 HB3 -0.01 -0.07 0.03 -0.04 1.99 1.90 2oqqA1 GLU 16 HG2 -0.01 -0.09 0.05 -0.04 2.34 2.25 2oqqA1 GLU 16 HG3 -0.01 0.59 0.16 -0.04 2.34 3.04 2oqqA1 ASN 17 H -0.01 0.63 -0.01 -0.55 8.53 8.60 2oqqA1 ASN 17 HA -0.00 0.01 0.44 -0.75 4.76 4.46 2oqqA1 ASN 17 HB2 -0.00 0.09 0.22 -0.04 2.88 3.15 2oqqA1 ASN 17 HB3 -0.00 -0.04 0.01 -0.04 2.79 2.72 2oqqA1 ASN 17 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.88 2oqqA1 ASN 17 HD22 -0.01 -0.03 -0.12 -0.04 7.74 7.54 2oqqA1 LYS 18 H -0.00 0.75 -0.01 -0.55 8.42 8.60 2oqqA1 LYS 18 HA -0.00 -0.01 0.42 -0.75 4.32 3.97 2oqqA1 LYS 18 HB2 -0.00 0.02 0.13 -0.04 1.87 1.97 2oqqA1 LYS 18 HB3 -0.00 0.09 0.17 -0.04 1.79 2.01 2oqqA1 LYS 18 HG2 -0.00 -0.00 -0.01 -0.04 1.46 1.41 2oqqA1 LYS 18 HG3 -0.00 -0.02 -0.18 -0.04 1.46 1.22 2oqqA1 LYS 18 HD2 -0.00 -0.06 0.10 -0.04 1.69 1.69 2oqqA1 LYS 18 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2oqqA1 LYS 18 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 2oqqA1 LYS 18 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2oqqA1 ASN 19 H -0.00 0.73 -0.13 -0.55 8.53 8.58 2oqqA1 ASN 19 HA -0.00 -0.02 0.50 -0.75 4.76 4.49 2oqqA1 ASN 19 HB2 -0.00 0.11 0.18 -0.04 2.88 3.12 2oqqA1 ASN 19 HB3 -0.00 -0.07 0.08 -0.04 2.79 2.76 2oqqA1 ASN 19 HD21 -0.00 -0.07 0.01 -0.04 7.03 6.92 2oqqA1 ASN 19 HD22 -0.00 -0.02 -0.04 -0.04 7.74 7.63 2oqqA1 SER 20 H -0.00 0.60 -0.17 -0.55 8.46 8.34 2oqqA1 SER 20 HA -0.00 0.01 0.49 -0.75 4.49 4.23 2oqqA1 SER 20 HB2 -0.00 0.15 0.20 -0.04 3.95 4.26 2oqqA1 SER 20 HB3 -0.00 -0.08 0.06 -0.04 3.93 3.87 2oqqA1 GLU 21 H -0.00 0.49 -0.20 -0.55 8.60 8.34 2oqqA1 GLU 21 HA -0.00 0.01 0.49 -0.75 4.29 4.04 2oqqA1 GLU 21 HB2 -0.00 0.09 0.13 -0.04 2.09 2.27 2oqqA1 GLU 21 HB3 -0.00 0.17 0.21 -0.04 1.99 2.33 2oqqA1 GLU 21 HG2 -0.00 -0.04 -0.08 -0.04 2.34 2.17 2oqqA1 GLU 21 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.32 2oqqA1 LEU 22 H -0.00 0.60 -0.03 -0.55 8.37 8.39 2oqqA1 LEU 22 HA -0.00 -0.00 0.47 -0.75 4.35 4.06 2oqqA1 LEU 22 HB2 -0.00 0.13 0.21 -0.04 1.64 1.94 2oqqA1 LEU 22 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.58 2oqqA1 LEU 22 HG -0.00 0.14 0.07 -0.04 1.64 1.82 2oqqA1 LEU 22 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 2oqqA1 LEU 22 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 2oqqA1 GLU 23 H -0.00 0.49 -0.24 -0.55 8.60 8.30 2oqqA1 GLU 23 HA -0.00 0.00 0.43 -0.75 4.29 3.96 2oqqA1 GLU 23 HB2 -0.00 0.14 0.12 -0.04 2.09 2.31 2oqqA1 GLU 23 HB3 -0.00 -0.06 0.09 -0.04 1.99 1.97 2oqqA1 GLU 23 HG2 -0.00 -0.09 0.07 -0.04 2.34 2.28 2oqqA1 GLU 23 HG3 -0.00 0.45 0.20 -0.04 2.34 2.95 2oqqA1 GLU 24 H -0.00 0.38 -0.36 -0.55 8.60 8.08 2oqqA1 GLU 24 HA -0.00 0.03 0.53 -0.75 4.29 4.09 2oqqA1 GLU 24 HB2 -0.00 0.16 0.20 -0.04 2.09 2.40 2oqqA1 GLU 24 HB3 -0.00 -0.06 0.07 -0.04 1.99 1.96 2oqqA1 GLU 24 HG2 -0.00 -0.07 0.05 -0.04 2.34 2.28 2oqqA1 GLU 24 HG3 -0.00 0.43 0.21 -0.04 2.34 2.93 2oqqA1 ARG 25 H -0.00 0.49 -0.02 -0.55 8.46 8.37 2oqqA1 ARG 25 HA -0.00 0.00 0.44 -0.75 4.34 4.03 2oqqA1 ARG 25 HB2 -0.00 0.13 0.16 -0.04 1.90 2.15 2oqqA1 ARG 25 HB3 -0.00 -0.05 0.06 -0.04 1.80 1.76 2oqqA1 ARG 25 HG2 -0.00 -0.05 0.06 -0.04 1.67 1.64 2oqqA1 ARG 25 HG3 -0.00 0.24 0.12 -0.04 1.67 1.99 2oqqA1 ARG 25 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 2oqqA1 ARG 25 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 2oqqA1 LEU 26 H -0.00 0.54 -0.24 -0.55 8.37 8.11 2oqqA1 LEU 26 HA -0.01 -0.01 0.43 -0.75 4.35 4.02 2oqqA1 LEU 26 HB2 -0.00 0.18 0.20 -0.04 1.64 1.97 2oqqA1 LEU 26 HB3 -0.00 0.04 0.03 -0.04 1.64 1.66 2oqqA1 LEU 26 HG -0.00 -0.03 0.02 -0.04 1.64 1.58 2oqqA1 LEU 26 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 2oqqA1 LEU 26 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 2oqqA1 SER 27 H -0.01 0.53 -0.12 -0.55 8.46 8.32 2oqqA1 SER 27 HA -0.01 -0.01 0.42 -0.75 4.49 4.13 2oqqA1 SER 27 HB2 -0.00 0.04 0.17 -0.04 3.95 4.12 2oqqA1 SER 27 HB3 -0.00 0.15 0.24 -0.04 3.93 4.27 2oqqA1 THR 28 H -0.01 0.60 -0.14 -0.55 8.28 8.18 2oqqA1 THR 28 HA -0.01 0.00 0.41 -0.75 4.39 4.04 2oqqA1 THR 28 HB -0.01 0.13 0.22 -0.04 4.32 4.61 2oqqA1 THR 28 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 2oqqA1 LEU 29 H -0.01 0.63 -0.02 -0.55 8.37 8.42 2oqqA1 LEU 29 HA -0.01 -0.01 0.48 -0.75 4.35 4.05 2oqqA1 LEU 29 HB2 -0.01 0.12 0.18 -0.04 1.64 1.89 2oqqA1 LEU 29 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.57 2oqqA1 LEU 29 HG -0.01 0.12 0.10 -0.04 1.64 1.81 2oqqA1 LEU 29 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 2oqqA1 LEU 29 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 2oqqA1 GLN 30 H -0.01 0.68 -0.08 -0.55 8.47 8.51 2oqqA1 GLN 30 HA -0.02 -0.01 0.48 -0.75 4.36 4.05 2oqqA1 GLN 30 HB2 -0.01 0.12 0.17 -0.04 2.15 2.39 2oqqA1 GLN 30 HB3 -0.02 -0.06 0.06 -0.04 2.02 1.96 2oqqA1 GLN 30 HG2 -0.01 -0.07 0.05 -0.04 2.40 2.33 2oqqA1 GLN 30 HG3 -0.01 0.21 0.12 -0.04 2.39 2.67 2oqqA1 GLN 30 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 2oqqA1 GLN 30 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.62 2oqqA1 ASN 31 H -0.02 0.54 -0.22 -0.55 8.53 8.28 2oqqA1 ASN 31 HA -0.04 0.02 0.51 -0.75 4.76 4.50 2oqqA1 ASN 31 HB2 -0.02 0.19 0.22 -0.04 2.88 3.23 2oqqA1 ASN 31 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.70 2oqqA1 ASN 31 HD21 -0.01 -0.07 0.01 -0.04 7.03 6.92 2oqqA1 ASN 31 HD22 -0.01 0.27 0.02 -0.04 7.74 7.98 2oqqA1 GLU 32 H -0.03 0.46 -0.03 -0.55 8.60 8.46 2oqqA1 GLU 32 HA -0.03 0.05 0.54 -0.75 4.29 4.09 2oqqA1 GLU 32 HB2 -0.02 0.06 0.13 -0.04 2.09 2.22 2oqqA1 GLU 32 HB3 -0.02 0.03 0.16 -0.04 1.99 2.12 2oqqA1 GLU 32 HG2 -0.02 -0.03 -0.07 -0.04 2.34 2.17 2oqqA1 GLU 32 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.34 2oqqA1 ASN 33 H -0.03 0.85 0.03 -0.55 8.53 8.83 2oqqA1 ASN 33 HA -0.04 -0.01 0.45 -0.75 4.76 4.41 2oqqA1 ASN 33 HB2 -0.03 0.10 0.18 -0.04 2.88 3.08 2oqqA1 ASN 33 HB3 -0.03 -0.05 0.04 -0.04 2.79 2.70 2oqqA1 ASN 33 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.90 2oqqA1 ASN 33 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.61 2oqqA1 GLN 34 H -0.08 0.61 -0.14 -0.55 8.47 8.31 2oqqA1 GLN 34 HA -0.18 -0.00 0.42 -0.75 4.36 3.85 2oqqA1 GLN 34 HB2 -0.10 0.03 0.15 -0.04 2.15 2.18 2oqqA1 GLN 34 HB3 -0.14 0.10 0.15 -0.04 2.02 2.09 2oqqA1 GLN 34 HG2 -0.30 0.01 -0.11 -0.04 2.40 1.96 2oqqA1 GLN 34 HG3 -0.72 -0.07 0.03 -0.04 2.39 1.60 2oqqA1 GLN 34 HE21 0.09 -0.02 -0.00 -0.04 6.97 7.00 2oqqA1 GLN 34 HE22 0.16 0.00 -0.02 -0.04 7.69 7.79 2oqqA1 MET 35 H -0.13 0.40 -0.31 -0.55 8.47 7.88 2oqqA1 MET 35 HA -0.18 0.02 0.48 -0.75 4.52 4.09 2oqqA1 MET 35 HB2 -0.05 0.03 0.16 -0.04 2.15 2.24 2oqqA1 MET 35 HB3 -0.05 0.15 0.22 -0.04 2.03 2.31 2oqqA1 MET 35 HG2 -0.01 -0.03 -0.25 -0.04 2.63 2.31 2oqqA1 MET 35 HG3 0.01 -0.03 0.04 -0.04 2.56 2.53 2oqqA1 MET 35 HE3 -0.01 0.00 0.00 -0.04 2.10 2.05 2oqqA1 LEU 36 H -0.06 0.60 -0.03 -0.55 8.37 8.32 2oqqA1 LEU 36 HA -0.01 0.01 0.46 -0.75 4.35 4.06 2oqqA1 LEU 36 HB2 -0.03 0.08 0.18 -0.04 1.64 1.83 2oqqA1 LEU 36 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.59 2oqqA1 LEU 36 HG -0.02 0.25 0.07 -0.04 1.64 1.90 2oqqA1 LEU 36 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 2oqqA1 LEU 36 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 2oqqA1 ARG 37 H -0.07 0.67 -0.15 -0.55 8.46 8.36 2oqqA1 ARG 37 HA 0.01 0.01 0.48 -0.75 4.34 4.08 2oqqA1 ARG 37 HB2 -0.06 0.13 0.19 -0.04 1.90 2.12 2oqqA1 ARG 37 HB3 0.05 -0.05 0.03 -0.04 1.80 1.79 2oqqA1 ARG 37 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.61 2oqqA1 ARG 37 HG3 -0.03 0.18 0.04 -0.04 1.67 1.82 2oqqA1 ARG 37 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2oqqA1 ARG 37 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 2oqqA1 HIS 38 H -0.05 0.51 -0.16 -0.55 8.41 8.17 2oqqA1 HIS 38 HA -0.00 -0.01 0.39 -0.75 4.63 4.25 2oqqA1 HIS 38 HB2 -0.00 0.15 0.20 -0.04 3.26 3.58 2oqqA1 HIS 38 HB3 -0.00 -0.05 0.03 -0.04 3.20 3.14 2oqqA1 HIS 38 HD2 -0.00 -0.04 -0.01 -0.04 6.97 6.88 2oqqA1 HIS 38 HE1 -0.00 -0.05 0.00 -0.04 7.75 7.66 2oqqA1 ILE 39 H 0.07 0.42 -0.26 -0.55 8.25 7.93 2oqqA1 ILE 39 HA 0.04 0.09 0.45 -0.75 4.18 4.00 2oqqA1 ILE 39 HB 0.02 0.07 0.17 -0.04 1.89 2.11 2oqqA1 ILE 39 HG12 0.03 -0.02 0.02 -0.04 1.49 1.48 2oqqA1 ILE 39 HG13 0.04 0.17 0.06 -0.04 1.21 1.44 2oqqA1 ILE 39 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 2oqqA1 ILE 39 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 2oqqA1 LEU 40 H 0.03 0.58 -0.05 -0.55 8.37 8.39 2oqqA1 LEU 40 HA 0.02 -0.02 0.42 -0.75 4.35 4.01 2oqqA1 LEU 40 HB2 0.02 0.16 0.23 -0.04 1.64 2.01 2oqqA1 LEU 40 HB3 0.02 0.02 0.06 -0.04 1.64 1.70 2oqqA1 LEU 40 HG 0.01 -0.04 0.04 -0.04 1.64 1.61 2oqqA1 LEU 40 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 2oqqA1 LEU 40 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 2oqqA1 LYS 41 H 0.05 0.74 -0.17 -0.55 8.42 8.48 2oqqA1 LYS 41 HA 0.02 -0.04 0.32 -0.75 4.32 3.86 2oqqA1 LYS 41 HB2 0.07 0.01 0.18 -0.04 1.87 2.10 2oqqA1 LYS 41 HB3 0.02 -0.11 0.00 -0.04 1.79 1.66 2oqqA1 LYS 41 HG2 0.03 -0.10 0.02 -0.04 1.46 1.37 2oqqA1 LYS 41 HG3 0.05 0.23 0.15 -0.04 1.46 1.85 2oqqA1 LYS 41 HD2 0.17 -0.04 -0.29 -0.04 1.69 1.49 2oqqA1 LYS 41 HD3 0.06 -0.05 -0.05 -0.04 1.68 1.60 2oqqA1 LYS 41 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2oqqA1 LYS 41 HE3 0.06 -0.06 -0.02 -0.04 2.99 2.92 2oqqA1 ASN 42 H 0.03 0.65 -0.14 -0.55 8.53 8.52 2oqqA1 ASN 42 HA -0.00 0.15 0.68 -0.75 4.76 4.84 2oqqA1 ASN 42 HB2 0.00 0.11 0.11 -0.04 2.88 3.06 2oqqA1 ASN 42 HB3 -0.01 -0.07 0.06 -0.04 2.79 2.73 2oqqA1 ASN 42 HD21 -0.08 -0.07 -0.05 -0.04 7.03 6.79 2oqqA1 ASN 42 HD22 -0.01 0.34 0.11 -0.04 7.74 8.14