============================================================================= 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 22.483 17.339 1.241 -99.200 -91.000 HIS 38 0.900 -2.443 15.770 42.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqqB1 GLY 1 HA2 0.10 0.05 0.26 -0.51 4.01 3.90 2oqqB1 GLY 1 HA3 0.02 0.11 0.21 -0.51 4.01 3.84 2oqqB1 SER 2 H 0.04 0.24 0.15 -0.55 8.46 8.34 2oqqB1 SER 2 HA 0.04 0.09 0.46 -0.75 4.49 4.32 2oqqB1 SER 2 HB2 0.02 0.04 0.16 -0.04 3.95 4.13 2oqqB1 SER 2 HB3 0.02 0.00 0.12 -0.04 3.93 4.04 2oqqB1 ALA 3 H 0.06 0.16 -0.10 -0.55 8.40 7.98 2oqqB1 ALA 3 HA 0.03 0.15 0.64 -0.75 4.34 4.40 2oqqB1 ALA 3 HB3 0.04 0.03 0.04 -0.04 1.41 1.47 2oqqB1 TYR 4 H 0.16 0.06 -0.41 -0.55 8.29 7.55 2oqqB1 TYR 4 HA 0.00 0.10 0.44 -0.75 4.56 4.34 2oqqB1 TYR 4 HB2 0.00 0.10 0.09 -0.04 3.06 3.21 2oqqB1 TYR 4 HB3 0.00 -0.06 0.20 -0.04 2.98 3.08 2oqqB1 TYR 4 HD2 0.00 -0.00 -0.07 -0.04 7.15 7.04 2oqqB1 TYR 4 HE2 0.00 0.00 -0.03 -0.04 6.85 6.79 2oqqB1 LEU 5 H 0.18 1.13 0.12 -0.55 8.37 9.26 2oqqB1 LEU 5 HA 0.04 -0.00 0.42 -0.75 4.35 4.05 2oqqB1 LEU 5 HB2 0.11 0.07 0.15 -0.04 1.64 1.93 2oqqB1 LEU 5 HB3 0.05 0.01 0.14 -0.04 1.64 1.80 2oqqB1 LEU 5 HG 0.03 -0.04 -0.10 -0.04 1.64 1.49 2oqqB1 LEU 5 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 2oqqB1 LEU 5 HD23 0.03 0.00 -0.02 -0.04 0.89 0.87 2oqqB1 SER 6 H 0.02 0.41 -0.20 -0.55 8.46 8.15 2oqqB1 SER 6 HA -0.01 0.02 0.37 -0.75 4.49 4.13 2oqqB1 SER 6 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 2oqqB1 SER 6 HB3 0.01 0.07 0.18 -0.04 3.93 4.14 2oqqB1 GLU 7 H -0.04 0.40 -0.40 -0.55 8.60 8.02 2oqqB1 GLU 7 HA -0.05 0.02 0.48 -0.75 4.29 3.99 2oqqB1 GLU 7 HB2 -0.09 0.16 0.14 -0.04 2.09 2.26 2oqqB1 GLU 7 HB3 -0.07 -0.06 0.11 -0.04 1.99 1.93 2oqqB1 GLU 7 HG2 -0.02 0.04 0.10 -0.04 2.34 2.42 2oqqB1 GLU 7 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.30 2oqqB1 LEU 8 H -0.14 0.34 -0.33 -0.55 8.37 7.69 2oqqB1 LEU 8 HA -0.21 0.06 0.62 -0.75 4.35 4.06 2oqqB1 LEU 8 HB2 -0.54 0.11 0.04 -0.04 1.64 1.21 2oqqB1 LEU 8 HB3 -0.12 -0.02 0.25 -0.04 1.64 1.70 2oqqB1 LEU 8 HG -0.07 -0.03 -0.14 -0.04 1.64 1.36 2oqqB1 LEU 8 HD13 -0.17 -0.01 0.05 -0.04 0.93 0.76 2oqqB1 LEU 8 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 2oqqB1 GLU 9 H -0.05 0.72 0.16 -0.55 8.60 8.88 2oqqB1 GLU 9 HA -0.03 0.04 0.66 -0.75 4.29 4.20 2oqqB1 GLU 9 HB2 -0.01 0.12 0.11 -0.04 2.09 2.27 2oqqB1 GLU 9 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 2oqqB1 GLU 9 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 2oqqB1 GLU 9 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 2oqqB1 ASN 10 H -0.05 0.20 -0.66 -0.55 8.53 7.47 2oqqB1 ASN 10 HA -0.02 0.03 0.49 -0.75 4.76 4.50 2oqqB1 ASN 10 HB2 -0.03 0.67 0.37 -0.04 2.88 3.85 2oqqB1 ASN 10 HB3 -0.04 0.11 0.11 -0.04 2.79 2.93 2oqqB1 ASN 10 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.91 2oqqB1 ASN 10 HD22 -0.02 0.00 -0.15 -0.04 7.74 7.53 2oqqB1 ARG 11 H -0.05 0.35 -0.42 -0.55 8.46 7.78 2oqqB1 ARG 11 HA -0.03 0.02 0.40 -0.75 4.34 3.97 2oqqB1 ARG 11 HB2 -0.07 0.22 0.27 -0.04 1.90 2.28 2oqqB1 ARG 11 HB3 -0.06 0.20 0.20 -0.04 1.80 2.11 2oqqB1 ARG 11 HG2 -0.03 -0.09 -0.01 -0.04 1.67 1.50 2oqqB1 ARG 11 HG3 -0.03 -0.03 0.09 -0.04 1.67 1.66 2oqqB1 ARG 11 HD2 -0.06 0.04 0.07 -0.04 3.22 3.22 2oqqB1 ARG 11 HD3 -0.05 0.00 0.04 -0.04 3.22 3.17 2oqqB1 VAL 12 H -0.03 0.24 -0.26 -0.55 8.24 7.64 2oqqB1 VAL 12 HA -0.02 0.07 0.62 -0.75 4.13 4.04 2oqqB1 VAL 12 HB -0.01 -0.02 0.02 -0.04 2.12 2.07 2oqqB1 VAL 12 HG13 -0.02 0.03 0.03 -0.04 0.97 0.97 2oqqB1 VAL 12 HG23 -0.02 -0.00 0.09 -0.04 0.95 0.98 2oqqB1 LYS 13 H -0.02 0.48 -0.18 -0.55 8.42 8.15 2oqqB1 LYS 13 HA -0.01 0.02 0.46 -0.75 4.32 4.03 2oqqB1 LYS 13 HB2 -0.01 0.17 0.18 -0.04 1.87 2.16 2oqqB1 LYS 13 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.79 2oqqB1 LYS 13 HG2 -0.01 -0.07 0.08 -0.04 1.46 1.42 2oqqB1 LYS 13 HG3 -0.01 0.33 0.19 -0.04 1.46 1.93 2oqqB1 LYS 13 HD2 -0.01 0.01 0.06 -0.04 1.69 1.71 2oqqB1 LYS 13 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.64 2oqqB1 LYS 13 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 2oqqB1 LYS 13 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 2oqqB1 ASP 14 H -0.02 0.33 -0.45 -0.55 8.40 7.72 2oqqB1 ASP 14 HA -0.01 0.03 0.45 -0.75 4.63 4.35 2oqqB1 ASP 14 HB2 -0.01 0.03 0.08 -0.04 2.71 2.77 2oqqB1 ASP 14 HB3 -0.02 0.19 0.17 -0.04 2.70 3.00 2oqqB1 LEU 15 H -0.01 0.46 0.04 -0.55 8.37 8.31 2oqqB1 LEU 15 HA -0.01 0.03 0.51 -0.75 4.35 4.12 2oqqB1 LEU 15 HB2 -0.01 -0.02 0.25 -0.04 1.64 1.82 2oqqB1 LEU 15 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.58 2oqqB1 LEU 15 HG -0.02 0.14 0.09 -0.04 1.64 1.81 2oqqB1 LEU 15 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.77 2oqqB1 LEU 15 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.86 2oqqB1 GLU 16 H -0.01 0.81 -0.13 -0.55 8.60 8.73 2oqqB1 GLU 16 HA -0.01 0.03 0.55 -0.75 4.29 4.11 2oqqB1 GLU 16 HB2 -0.01 0.11 0.15 -0.04 2.09 2.30 2oqqB1 GLU 16 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.94 2oqqB1 GLU 16 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.26 2oqqB1 GLU 16 HG3 -0.01 0.21 0.08 -0.04 2.34 2.59 2oqqB1 ASN 17 H -0.01 0.47 -0.16 -0.55 8.53 8.30 2oqqB1 ASN 17 HA -0.00 0.01 0.44 -0.75 4.76 4.46 2oqqB1 ASN 17 HB2 -0.01 0.13 0.21 -0.04 2.88 3.17 2oqqB1 ASN 17 HB3 -0.01 -0.06 0.03 -0.04 2.79 2.72 2oqqB1 ASN 17 HD21 -0.00 -0.02 0.04 -0.04 7.03 7.00 2oqqB1 ASN 17 HD22 -0.00 -0.06 0.06 -0.04 7.74 7.70 2oqqB1 LYS 18 H -0.01 0.50 -0.23 -0.55 8.42 8.13 2oqqB1 LYS 18 HA -0.00 0.01 0.47 -0.75 4.32 4.04 2oqqB1 LYS 18 HB2 -0.01 0.06 0.14 -0.04 1.87 2.01 2oqqB1 LYS 18 HB3 -0.01 0.12 0.17 -0.04 1.79 2.03 2oqqB1 LYS 18 HG2 -0.01 0.00 0.01 -0.04 1.46 1.42 2oqqB1 LYS 18 HG3 -0.00 -0.03 -0.14 -0.04 1.46 1.25 2oqqB1 LYS 18 HD2 -0.00 -0.06 0.11 -0.04 1.69 1.69 2oqqB1 LYS 18 HD3 -0.00 0.02 0.04 -0.04 1.68 1.70 2oqqB1 LYS 18 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 2oqqB1 LYS 18 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2oqqB1 ASN 19 H -0.00 0.38 -0.34 -0.55 8.53 8.01 2oqqB1 ASN 19 HA -0.00 0.00 0.45 -0.75 4.76 4.46 2oqqB1 ASN 19 HB2 -0.00 0.15 0.20 -0.04 2.88 3.19 2oqqB1 ASN 19 HB3 -0.00 0.13 0.19 -0.04 2.79 3.06 2oqqB1 ASN 19 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.92 2oqqB1 ASN 19 HD22 -0.00 0.04 -0.16 -0.04 7.74 7.57 2oqqB1 SER 20 H -0.00 0.52 -0.13 -0.55 8.46 8.31 2oqqB1 SER 20 HA -0.00 0.01 0.43 -0.75 4.49 4.18 2oqqB1 SER 20 HB2 -0.00 0.12 0.16 -0.04 3.95 4.19 2oqqB1 SER 20 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 2oqqB1 GLU 21 H -0.00 0.48 -0.18 -0.55 8.60 8.36 2oqqB1 GLU 21 HA -0.00 -0.00 0.40 -0.75 4.29 3.93 2oqqB1 GLU 21 HB2 -0.00 0.07 0.16 -0.04 2.09 2.28 2oqqB1 GLU 21 HB3 -0.00 0.16 0.21 -0.04 1.99 2.31 2oqqB1 GLU 21 HG2 -0.00 -0.04 -0.19 -0.04 2.34 2.07 2oqqB1 GLU 21 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.30 2oqqB1 LEU 22 H -0.00 0.63 -0.05 -0.55 8.37 8.39 2oqqB1 LEU 22 HA -0.00 -0.02 0.41 -0.75 4.35 3.98 2oqqB1 LEU 22 HB2 -0.00 0.12 0.19 -0.04 1.64 1.90 2oqqB1 LEU 22 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.58 2oqqB1 LEU 22 HG -0.00 0.25 0.14 -0.04 1.64 1.98 2oqqB1 LEU 22 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 2oqqB1 LEU 22 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.85 2oqqB1 GLU 23 H -0.00 0.62 -0.19 -0.55 8.60 8.48 2oqqB1 GLU 23 HA -0.00 -0.03 0.42 -0.75 4.29 3.92 2oqqB1 GLU 23 HB2 -0.00 0.14 0.19 -0.04 2.09 2.38 2oqqB1 GLU 23 HB3 -0.00 -0.08 0.05 -0.04 1.99 1.92 2oqqB1 GLU 23 HG2 -0.00 -0.08 0.06 -0.04 2.34 2.27 2oqqB1 GLU 23 HG3 -0.00 0.46 0.14 -0.04 2.34 2.90 2oqqB1 GLU 24 H -0.00 0.63 -0.09 -0.55 8.60 8.60 2oqqB1 GLU 24 HA -0.00 -0.01 0.50 -0.75 4.29 4.03 2oqqB1 GLU 24 HB2 -0.00 0.14 0.19 -0.04 2.09 2.38 2oqqB1 GLU 24 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.93 2oqqB1 GLU 24 HG2 -0.00 -0.07 0.05 -0.04 2.34 2.28 2oqqB1 GLU 24 HG3 -0.00 0.28 0.07 -0.04 2.34 2.65 2oqqB1 ARG 25 H -0.00 0.59 -0.04 -0.55 8.46 8.46 2oqqB1 ARG 25 HA -0.00 0.00 0.46 -0.75 4.34 4.05 2oqqB1 ARG 25 HB2 -0.00 0.14 0.18 -0.04 1.90 2.18 2oqqB1 ARG 25 HB3 -0.00 -0.06 0.02 -0.04 1.80 1.71 2oqqB1 ARG 25 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.62 2oqqB1 ARG 25 HG3 -0.00 0.16 0.02 -0.04 1.67 1.80 2oqqB1 ARG 25 HD2 -0.00 0.00 -0.00 -0.04 3.22 3.18 2oqqB1 ARG 25 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 2oqqB1 LEU 26 H -0.00 0.68 -0.07 -0.55 8.37 8.43 2oqqB1 LEU 26 HA -0.00 -0.02 0.41 -0.75 4.35 3.99 2oqqB1 LEU 26 HB2 -0.00 0.20 0.20 -0.04 1.64 2.00 2oqqB1 LEU 26 HB3 -0.00 0.04 0.07 -0.04 1.64 1.71 2oqqB1 LEU 26 HG 0.00 -0.01 0.00 -0.04 1.64 1.59 2oqqB1 LEU 26 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 2oqqB1 LEU 26 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 2oqqB1 SER 27 H -0.00 0.62 -0.09 -0.55 8.46 8.45 2oqqB1 SER 27 HA -0.00 -0.02 0.41 -0.75 4.49 4.13 2oqqB1 SER 27 HB2 -0.00 0.04 0.17 -0.04 3.95 4.11 2oqqB1 SER 27 HB3 -0.00 0.17 0.21 -0.04 3.93 4.27 2oqqB1 THR 28 H -0.00 0.51 -0.17 -0.55 8.28 8.07 2oqqB1 THR 28 HA -0.00 -0.01 0.44 -0.75 4.39 4.06 2oqqB1 THR 28 HB -0.00 0.16 0.21 -0.04 4.32 4.64 2oqqB1 THR 28 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 2oqqB1 LEU 29 H -0.00 0.65 -0.02 -0.55 8.37 8.46 2oqqB1 LEU 29 HA 0.00 -0.01 0.48 -0.75 4.35 4.06 2oqqB1 LEU 29 HB2 0.00 0.12 0.18 -0.04 1.64 1.90 2oqqB1 LEU 29 HB3 0.00 -0.06 0.04 -0.04 1.64 1.58 2oqqB1 LEU 29 HG 0.00 0.10 0.07 -0.04 1.64 1.76 2oqqB1 LEU 29 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.86 2oqqB1 LEU 29 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 2oqqB1 GLN 30 H 0.00 0.66 -0.14 -0.55 8.47 8.44 2oqqB1 GLN 30 HA 0.01 0.00 0.53 -0.75 4.36 4.14 2oqqB1 GLN 30 HB2 0.00 0.15 0.21 -0.04 2.15 2.47 2oqqB1 GLN 30 HB3 0.00 -0.06 0.03 -0.04 2.02 1.95 2oqqB1 GLN 30 HG2 0.00 -0.06 0.03 -0.04 2.40 2.34 2oqqB1 GLN 30 HG3 0.00 0.10 0.04 -0.04 2.39 2.49 2oqqB1 GLN 30 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 2oqqB1 GLN 30 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2oqqB1 ASN 31 H -0.00 0.62 -0.01 -0.55 8.53 8.59 2oqqB1 ASN 31 HA -0.01 -0.00 0.44 -0.75 4.76 4.43 2oqqB1 ASN 31 HB2 -0.01 0.13 0.20 -0.04 2.88 3.15 2oqqB1 ASN 31 HB3 -0.02 -0.06 0.05 -0.04 2.79 2.73 2oqqB1 ASN 31 HD21 -0.01 -0.08 -0.05 -0.04 7.03 6.86 2oqqB1 ASN 31 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.61 2oqqB1 GLU 32 H -0.00 0.54 -0.15 -0.55 8.60 8.44 2oqqB1 GLU 32 HA -0.00 -0.00 0.42 -0.75 4.29 3.95 2oqqB1 GLU 32 HB2 0.00 0.01 0.12 -0.04 2.09 2.18 2oqqB1 GLU 32 HB3 0.00 0.12 0.20 -0.04 1.99 2.27 2oqqB1 GLU 32 HG2 0.01 0.01 -0.26 -0.04 2.34 2.05 2oqqB1 GLU 32 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 2oqqB1 ASN 33 H 0.01 0.63 -0.11 -0.55 8.53 8.50 2oqqB1 ASN 33 HA 0.02 -0.03 0.42 -0.75 4.76 4.41 2oqqB1 ASN 33 HB2 0.01 0.07 0.19 -0.04 2.88 3.10 2oqqB1 ASN 33 HB3 0.01 0.12 0.24 -0.04 2.79 3.12 2oqqB1 ASN 33 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 2oqqB1 ASN 33 HD22 0.01 0.00 0.04 -0.04 7.74 7.76 2oqqB1 GLN 34 H 0.02 0.64 -0.12 -0.55 8.47 8.46 2oqqB1 GLN 34 HA 0.09 0.01 0.50 -0.75 4.36 4.20 2oqqB1 GLN 34 HB2 -0.00 0.10 0.17 -0.04 2.15 2.37 2oqqB1 GLN 34 HB3 0.02 -0.06 0.04 -0.04 2.02 1.98 2oqqB1 GLN 34 HG2 0.02 0.17 0.07 -0.04 2.40 2.62 2oqqB1 GLN 34 HG3 0.02 -0.04 0.01 -0.04 2.39 2.34 2oqqB1 GLN 34 HE21 0.08 -0.01 0.01 -0.04 6.97 7.01 2oqqB1 GLN 34 HE22 0.13 0.00 0.02 -0.04 7.69 7.80 2oqqB1 MET 35 H 0.01 0.67 -0.03 -0.55 8.47 8.57 2oqqB1 MET 35 HA -0.01 0.01 0.52 -0.75 4.52 4.29 2oqqB1 MET 35 HB2 -0.00 0.07 0.16 -0.04 2.15 2.34 2oqqB1 MET 35 HB3 -0.00 -0.06 0.04 -0.04 2.03 1.97 2oqqB1 MET 35 HG2 -0.07 -0.06 0.04 -0.04 2.63 2.50 2oqqB1 MET 35 HG3 -0.03 0.29 0.11 -0.04 2.56 2.88 2oqqB1 MET 35 HE3 -0.01 0.02 -0.17 -0.04 2.10 1.89 2oqqB1 LEU 36 H 0.03 0.71 -0.05 -0.55 8.37 8.51 2oqqB1 LEU 36 HA 0.03 0.00 0.46 -0.75 4.35 4.08 2oqqB1 LEU 36 HB2 0.02 0.14 0.18 -0.04 1.64 1.95 2oqqB1 LEU 36 HB3 0.02 -0.05 0.02 -0.04 1.64 1.58 2oqqB1 LEU 36 HG 0.01 0.14 0.08 -0.04 1.64 1.84 2oqqB1 LEU 36 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 2oqqB1 LEU 36 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2oqqB1 ARG 37 H 0.06 0.54 -0.13 -0.55 8.46 8.38 2oqqB1 ARG 37 HA 0.02 -0.02 0.39 -0.75 4.34 3.98 2oqqB1 ARG 37 HB2 0.10 0.14 0.22 -0.04 1.90 2.32 2oqqB1 ARG 37 HB3 0.00 -0.05 0.00 -0.04 1.80 1.72 2oqqB1 ARG 37 HG2 0.01 -0.06 0.05 -0.04 1.67 1.62 2oqqB1 ARG 37 HG3 0.03 0.09 0.11 -0.04 1.67 1.85 2oqqB1 ARG 37 HD2 0.04 0.01 -0.12 -0.04 3.22 3.12 2oqqB1 ARG 37 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.16 2oqqB1 HIS 38 H 0.24 0.52 -0.17 -0.55 8.41 8.46 2oqqB1 HIS 38 HA -0.00 0.00 0.43 -0.75 4.63 4.31 2oqqB1 HIS 38 HB2 -0.00 0.09 0.21 -0.04 3.26 3.53 2oqqB1 HIS 38 HB3 -0.00 -0.04 -0.01 -0.04 3.20 3.11 2oqqB1 HIS 38 HD2 -0.00 -0.02 0.00 -0.04 6.97 6.91 2oqqB1 HIS 38 HE1 -0.00 -0.04 -0.00 -0.04 7.75 7.66 2oqqB1 ILE 39 H 0.09 0.61 -0.10 -0.55 8.25 8.30 2oqqB1 ILE 39 HA 0.04 0.01 0.43 -0.75 4.18 3.91 2oqqB1 ILE 39 HB 0.03 0.10 0.21 -0.04 1.89 2.20 2oqqB1 ILE 39 HG12 0.03 -0.06 0.05 -0.04 1.49 1.47 2oqqB1 ILE 39 HG13 0.04 0.17 0.12 -0.04 1.21 1.50 2oqqB1 ILE 39 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.77 2oqqB1 ILE 39 HD13 0.02 -0.04 -0.03 -0.04 0.88 0.79 2oqqB1 LEU 40 H 0.02 0.61 -0.09 -0.55 8.37 8.36 2oqqB1 LEU 40 HA 0.00 0.03 0.45 -0.75 4.35 4.08 2oqqB1 LEU 40 HB2 0.00 0.10 0.14 -0.04 1.64 1.84 2oqqB1 LEU 40 HB3 -0.00 -0.06 0.01 -0.04 1.64 1.55 2oqqB1 LEU 40 HG 0.01 0.01 0.04 -0.04 1.64 1.66 2oqqB1 LEU 40 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.79 2oqqB1 LEU 40 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 2oqqB1 LYS 41 H -0.02 0.48 -0.20 -0.55 8.42 8.12 2oqqB1 LYS 41 HA -0.03 0.03 0.50 -0.75 4.32 4.07 2oqqB1 LYS 41 HB2 -0.06 -0.09 0.12 -0.04 1.87 1.79 2oqqB1 LYS 41 HB3 -0.07 0.02 0.11 -0.04 1.79 1.81 2oqqB1 LYS 41 HG2 -0.10 0.21 0.19 -0.04 1.46 1.72 2oqqB1 LYS 41 HG3 -0.07 -0.02 -0.23 -0.04 1.46 1.09 2oqqB1 LYS 41 HD2 -0.15 -0.07 -0.02 -0.04 1.69 1.41 2oqqB1 LYS 41 HD3 -0.30 -0.02 -0.07 -0.04 1.68 1.25 2oqqB1 LYS 41 HE2 -0.48 0.00 0.03 -0.04 2.99 2.50 2oqqB1 LYS 41 HE3 -0.15 -0.01 -0.03 -0.04 2.99 2.76 2oqqB1 ASN 42 H -0.00 0.36 -0.55 -0.55 8.53 7.79 2oqqB1 ASN 42 HA -0.01 0.15 0.71 -0.75 4.76 4.86 2oqqB1 ASN 42 HB2 0.02 0.16 0.11 -0.04 2.88 3.13 2oqqB1 ASN 42 HB3 0.01 -0.08 0.07 -0.04 2.79 2.75 2oqqB1 ASN 42 HD21 0.03 -0.10 -0.03 -0.04 7.03 6.88 2oqqB1 ASN 42 HD22 0.04 0.25 0.01 -0.04 7.74 7.99