============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 11 1.040 34.004 27.180 26.265 -99.200 -91.000 TRP6 11 1.020 33.121 29.267 27.062 -99.200 -91.000 HIS 15 0.900 26.055 31.200 36.339 -99.200 -91.000 TYR 23 0.840 28.043 22.598 36.510 -99.200 -91.000 TYR 24 0.840 34.610 26.927 33.477 -99.200 -91.000 PHE 25 1.000 26.859 20.022 29.099 -99.200 -91.000 TRP 34 1.040 36.140 18.321 37.537 -99.200 -91.000 TRP6 34 1.020 38.194 18.184 36.300 -99.200 -91.000 TYR 48 0.840 36.062 33.249 30.917 -99.200 -91.000 TYR 52 0.840 39.753 46.029 40.409 -99.200 -91.000 HIS 53 0.900 40.085 48.933 34.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv4A9 SER 1 H 0.06 0.00 0.00 -0.55 8.46 7.98 2jv4A9 SER 1 HA 0.08 -0.09 0.19 -0.75 4.49 3.92 2jv4A9 SER 1 HB2 0.17 -0.03 0.01 -0.04 3.95 4.06 2jv4A9 SER 1 HB3 0.15 0.04 -0.22 -0.04 3.93 3.85 2jv4A9 MET 2 H 0.07 0.12 0.07 -0.55 8.47 8.18 2jv4A9 MET 2 HA 0.09 0.12 0.79 -0.75 4.52 4.76 2jv4A9 MET 2 HB2 0.05 -0.01 0.17 -0.04 2.15 2.31 2jv4A9 MET 2 HB3 0.05 0.02 0.03 -0.04 2.03 2.09 2jv4A9 MET 2 HG2 0.03 -0.07 0.01 -0.04 2.63 2.56 2jv4A9 MET 2 HG3 0.02 0.01 0.03 -0.04 2.56 2.58 2jv4A9 MET 2 HE3 0.01 0.00 0.00 -0.04 2.10 2.08 2jv4A9 VAL 3 H 0.17 0.27 0.10 -0.55 8.24 8.23 2jv4A9 VAL 3 HA 0.08 0.04 0.58 -0.75 4.13 4.07 2jv4A9 VAL 3 HB 0.14 0.11 -0.12 -0.04 2.12 2.22 2jv4A9 VAL 3 HG13 0.14 -0.00 -0.15 -0.04 0.97 0.92 2jv4A9 VAL 3 HG23 0.28 0.01 -0.21 -0.04 0.95 0.99 2jv4A9 ASN 4 H 0.01 0.14 0.10 -0.55 8.53 8.23 2jv4A9 ASN 4 HA -0.07 0.06 0.66 -0.75 4.76 4.65 2jv4A9 ASN 4 HB2 -0.04 0.01 0.11 -0.04 2.88 2.92 2jv4A9 ASN 4 HB3 -0.09 0.04 -0.04 -0.04 2.79 2.66 2jv4A9 ASN 4 HD21 0.01 -0.00 0.03 -0.04 7.03 7.02 2jv4A9 ASN 4 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 2jv4A9 THR 5 H -0.44 0.24 0.22 -0.55 8.28 7.74 2jv4A9 THR 5 HA -0.68 0.13 0.66 -0.75 4.39 3.75 2jv4A9 THR 5 HB -1.24 -0.18 0.03 -0.04 4.32 2.89 2jv4A9 THR 5 HG23 -2.07 0.06 -0.18 -0.04 1.22 -1.01 2jv4A9 GLY 6 H -0.33 0.16 -0.18 -0.55 8.43 7.54 2jv4A9 GLY 6 HA2 -0.21 0.23 0.70 -0.51 4.01 4.21 2jv4A9 GLY 6 HA3 -0.17 -0.08 0.20 -0.51 4.01 3.44 2jv4A9 LEU 7 H -0.73 -0.02 -0.45 -0.55 8.37 6.62 2jv4A9 LEU 7 HA -0.28 -0.02 0.22 -0.75 4.35 3.52 2jv4A9 LEU 7 HB2 -1.30 -0.02 -0.03 -0.04 1.64 0.24 2jv4A9 LEU 7 HB3 -0.42 0.16 -0.07 -0.04 1.64 1.27 2jv4A9 LEU 7 HG -0.43 -0.12 -0.04 -0.04 1.64 1.01 2jv4A9 LEU 7 HD13 -0.90 0.01 -0.07 -0.04 0.93 -0.07 2jv4A9 LEU 7 HD23 -0.19 0.01 -0.03 -0.04 0.89 0.64 2jv4A9 PRO 8 HA -0.05 0.16 0.35 -0.51 4.44 4.39 2jv4A9 PRO 8 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.22 2jv4A9 PRO 8 HB3 -0.03 0.05 -0.04 -0.04 2.02 1.96 2jv4A9 PRO 8 HG2 -0.02 0.09 -0.09 -0.04 2.03 1.96 2jv4A9 PRO 8 HG3 -0.03 -0.01 0.00 -0.04 2.03 1.95 2jv4A9 PRO 8 HD2 -0.10 0.13 0.07 -0.04 3.68 3.74 2jv4A9 PRO 8 HD3 -0.08 0.06 0.10 -0.04 3.65 3.68 2jv4A9 ALA 9 H 0.01 0.15 0.10 -0.55 8.40 8.11 2jv4A9 ALA 9 HA 0.15 0.12 0.21 -0.75 4.34 4.06 2jv4A9 ALA 9 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 2jv4A9 GLY 10 H 0.01 0.04 -0.53 -0.55 8.43 7.41 2jv4A9 GLY 10 HA2 -0.10 -0.09 0.77 -0.51 4.01 4.08 2jv4A9 GLY 10 HA3 -0.08 -0.03 0.31 -0.51 4.01 3.70 2jv4A9 TRP 11 H 0.03 0.41 -0.15 -0.55 7.97 7.71 2jv4A9 TRP 11 HA -0.05 0.11 0.49 -0.75 4.62 4.42 2jv4A9 TRP 11 HB2 -0.31 -0.10 0.02 -0.04 3.23 2.80 2jv4A9 TRP 11 HB3 -0.20 0.13 -0.28 -0.04 3.23 2.84 2jv4A9 TRP 11 HD1 -0.12 0.08 -0.21 -0.04 7.22 6.93 2jv4A9 TRP 11 HE1 -0.11 -0.02 -0.05 -0.04 10.20 9.98 2jv4A9 TRP 11 HE3 -0.26 -0.03 -0.12 -0.04 7.59 7.14 2jv4A9 TRP 11 HZ2 -0.13 -0.01 0.04 -0.04 7.44 7.30 2jv4A9 TRP 11 HZ3 -0.09 0.01 -0.03 -0.04 7.13 6.98 2jv4A9 TRP 11 HH2 -0.14 0.14 0.06 -0.04 7.19 7.21 2jv4A9 GLU 12 H 0.07 0.14 0.09 -0.55 8.60 8.35 2jv4A9 GLU 12 HA -0.89 0.03 0.41 -0.75 4.29 3.08 2jv4A9 GLU 12 HB2 -0.37 0.19 0.19 -0.04 2.09 2.05 2jv4A9 GLU 12 HB3 -0.01 -0.07 -0.07 -0.04 1.99 1.79 2jv4A9 GLU 12 HG2 -0.09 -0.04 -0.05 -0.04 2.34 2.11 2jv4A9 GLU 12 HG3 -0.16 0.10 -0.20 -0.04 2.34 2.04 2jv4A9 VAL 13 H -0.09 0.17 0.16 -0.55 8.24 7.92 2jv4A9 VAL 13 HA 0.14 0.13 0.60 -0.75 4.13 4.25 2jv4A9 VAL 13 HB 0.03 0.01 0.11 -0.04 2.12 2.22 2jv4A9 VAL 13 HG13 -0.22 -0.00 -0.13 -0.04 0.97 0.58 2jv4A9 VAL 13 HG23 0.48 0.00 0.01 -0.04 0.95 1.40 2jv4A9 ARG 14 H -0.37 0.78 0.52 -0.55 8.46 8.84 2jv4A9 ARG 14 HA -0.34 0.11 0.89 -0.75 4.34 4.25 2jv4A9 ARG 14 HB2 -1.48 0.11 0.11 -0.04 1.90 0.60 2jv4A9 ARG 14 HB3 -0.73 -0.13 -0.01 -0.04 1.80 0.89 2jv4A9 ARG 14 HG2 -0.22 0.04 -0.21 -0.04 1.67 1.24 2jv4A9 ARG 14 HG3 -0.23 -0.00 -0.04 -0.04 1.67 1.36 2jv4A9 ARG 14 HD2 -0.18 -0.01 -0.01 -0.04 3.22 2.99 2jv4A9 ARG 14 HD3 -0.21 -0.04 0.07 -0.04 3.22 3.01 2jv4A9 HIS 15 H -0.19 0.19 0.09 -0.55 8.41 7.95 2jv4A9 HIS 15 HA -0.05 0.28 0.78 -0.75 4.63 4.89 2jv4A9 HIS 15 HB2 -0.03 -0.03 0.09 -0.04 3.26 3.25 2jv4A9 HIS 15 HB3 -0.01 0.08 0.16 -0.04 3.20 3.38 2jv4A9 HIS 15 HD2 -0.01 0.11 -0.18 -0.04 6.97 6.85 2jv4A9 HIS 15 HE1 0.03 0.02 -0.08 -0.04 7.75 7.68 2jv4A9 SER 16 H -0.12 0.05 -0.39 -0.55 8.46 7.45 2jv4A9 SER 16 HA 0.06 0.08 0.34 -0.75 4.49 4.21 2jv4A9 SER 16 HB2 0.26 0.02 0.09 -0.04 3.95 4.29 2jv4A9 SER 16 HB3 0.11 0.01 0.13 -0.04 3.93 4.13 2jv4A9 ASN 17 H 0.09 0.72 0.04 -0.55 8.53 8.84 2jv4A9 ASN 17 HA 0.08 -0.03 0.62 -0.75 4.76 4.67 2jv4A9 ASN 17 HB2 0.13 0.18 -0.13 -0.04 2.88 3.02 2jv4A9 ASN 17 HB3 0.08 -0.17 0.01 -0.04 2.79 2.67 2jv4A9 ASN 17 HD21 0.05 -0.14 0.11 -0.04 7.03 7.02 2jv4A9 ASN 17 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 2jv4A9 SER 18 H 0.04 0.11 0.13 -0.55 8.46 8.20 2jv4A9 SER 18 HA 0.03 0.10 0.52 -0.75 4.49 4.38 2jv4A9 SER 18 HB2 0.02 -0.00 0.13 -0.04 3.95 4.06 2jv4A9 SER 18 HB3 0.02 -0.03 0.10 -0.04 3.93 3.98 2jv4A9 LYS 19 H 0.04 -0.02 -0.12 -0.55 8.42 7.76 2jv4A9 LYS 19 HA 0.03 0.08 0.66 -0.75 4.32 4.33 2jv4A9 LYS 19 HB2 0.04 -0.01 0.07 -0.04 1.87 1.93 2jv4A9 LYS 19 HB3 0.03 0.02 -0.02 -0.04 1.79 1.79 2jv4A9 LYS 19 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 2jv4A9 LYS 19 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 2jv4A9 LYS 19 HD2 0.02 -0.01 -0.16 -0.04 1.69 1.50 2jv4A9 LYS 19 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2jv4A9 LYS 19 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 2jv4A9 LYS 19 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2jv4A9 ASN 20 H 0.03 0.08 0.09 -0.55 8.53 8.18 2jv4A9 ASN 20 HA 0.03 0.19 0.17 -0.75 4.76 4.39 2jv4A9 ASN 20 HB2 0.01 -0.04 0.14 -0.04 2.88 2.95 2jv4A9 ASN 20 HB3 0.01 0.00 0.18 -0.04 2.79 2.95 2jv4A9 ASN 20 HD21 0.01 -0.04 0.07 -0.04 7.03 7.03 2jv4A9 ASN 20 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 2jv4A9 LEU 21 H 0.07 0.40 -0.43 -0.55 8.37 7.86 2jv4A9 LEU 21 HA 0.06 0.13 0.82 -0.75 4.35 4.61 2jv4A9 LEU 21 HB2 0.06 -0.11 -0.05 -0.04 1.64 1.50 2jv4A9 LEU 21 HB3 0.06 0.25 -0.00 -0.04 1.64 1.90 2jv4A9 LEU 21 HG 0.04 -0.04 -0.02 -0.04 1.64 1.58 2jv4A9 LEU 21 HD13 0.03 0.02 0.07 -0.04 0.93 1.00 2jv4A9 LEU 21 HD23 0.03 -0.00 -0.22 -0.04 0.89 0.66 2jv4A9 PRO 22 HA -0.05 0.25 0.82 -0.51 4.44 4.95 2jv4A9 PRO 22 HB2 -0.14 -0.02 0.01 -0.04 2.28 2.09 2jv4A9 PRO 22 HB3 0.00 -0.01 0.02 -0.04 2.02 1.99 2jv4A9 PRO 22 HG2 -0.07 0.03 -0.07 -0.04 2.03 1.87 2jv4A9 PRO 22 HG3 0.05 0.02 0.02 -0.04 2.03 2.07 2jv4A9 PRO 22 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 2jv4A9 PRO 22 HD3 0.07 0.14 0.18 -0.04 3.65 4.00 2jv4A9 TYR 23 H -0.34 0.56 0.38 -0.55 8.29 8.34 2jv4A9 TYR 23 HA -0.32 0.16 0.16 -0.75 4.56 3.81 2jv4A9 TYR 23 HB2 -0.07 0.04 0.03 -0.04 3.06 3.02 2jv4A9 TYR 23 HB3 -0.04 0.09 0.07 -0.04 2.98 3.07 2jv4A9 TYR 23 HD2 0.01 0.10 -0.41 -0.04 7.15 6.81 2jv4A9 TYR 23 HE2 0.07 0.03 -0.16 -0.04 6.85 6.75 2jv4A9 TYR 24 H -0.05 0.63 0.18 -0.55 8.29 8.51 2jv4A9 TYR 24 HA 0.03 0.19 0.95 -0.75 4.56 4.98 2jv4A9 TYR 24 HB2 0.06 0.01 0.17 -0.04 3.06 3.26 2jv4A9 TYR 24 HB3 0.18 -0.14 0.09 -0.04 2.98 3.07 2jv4A9 TYR 24 HD2 0.13 -0.00 -0.19 -0.04 7.15 7.04 2jv4A9 TYR 24 HE2 0.19 -0.02 -0.19 -0.04 6.85 6.79 2jv4A9 PHE 25 H 0.18 0.70 0.31 -0.55 8.34 8.97 2jv4A9 PHE 25 HA 0.13 0.08 0.78 -0.75 4.62 4.86 2jv4A9 PHE 25 HB2 0.01 -0.02 0.05 -0.04 3.15 3.14 2jv4A9 PHE 25 HB3 -0.08 0.03 0.00 -0.04 3.06 2.97 2jv4A9 PHE 25 HD2 0.00 0.00 -0.09 -0.04 7.28 7.15 2jv4A9 PHE 25 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.22 2jv4A9 PHE 25 HZ -0.01 -0.04 -0.06 -0.04 7.32 7.17 2jv4A9 ASN 26 H -0.82 0.50 0.11 -0.55 8.53 7.78 2jv4A9 ASN 26 HA -0.30 0.06 0.54 -0.75 4.76 4.31 2jv4A9 ASN 26 HB2 -0.38 0.01 0.12 -0.04 2.88 2.58 2jv4A9 ASN 26 HB3 -0.26 -0.05 0.04 -0.04 2.79 2.47 2jv4A9 ASN 26 HD21 -0.14 -0.02 -0.04 -0.04 7.03 6.79 2jv4A9 ASN 26 HD22 -0.17 -0.01 -0.06 -0.04 7.74 7.46 2jv4A9 PRO 27 HA -0.09 0.07 0.42 -0.51 4.44 4.33 2jv4A9 PRO 27 HB2 -0.06 0.02 -0.02 -0.04 2.28 2.18 2jv4A9 PRO 27 HB3 0.03 0.00 0.05 -0.04 2.02 2.06 2jv4A9 PRO 27 HG2 -0.14 0.10 0.21 -0.04 2.03 2.16 2jv4A9 PRO 27 HG3 -0.22 0.18 0.11 -0.04 2.03 2.06 2jv4A9 PRO 27 HD2 -0.21 -0.02 0.23 -0.04 3.68 3.64 2jv4A9 PRO 27 HD3 -0.17 0.15 -0.31 -0.04 3.65 3.29 2jv4A9 ALA 28 H -0.15 0.15 -0.16 -0.55 8.40 7.69 2jv4A9 ALA 28 HA -0.05 0.09 0.28 -0.75 4.34 3.90 2jv4A9 ALA 28 HB3 -0.05 0.02 -0.13 -0.04 1.41 1.20 2jv4A9 THR 29 H -0.17 0.23 -0.57 -0.55 8.28 7.22 2jv4A9 THR 29 HA -0.05 0.01 0.32 -0.75 4.39 3.92 2jv4A9 THR 29 HB -0.07 -0.10 -0.16 -0.04 4.32 3.96 2jv4A9 THR 29 HG23 -0.03 0.00 -0.16 -0.04 1.22 0.99 2jv4A9 ARG 30 H -0.03 0.10 0.07 -0.55 8.46 8.05 2jv4A9 ARG 30 HA -0.10 0.12 0.32 -0.75 4.34 3.93 2jv4A9 ARG 30 HB2 0.03 -0.02 0.18 -0.04 1.90 2.05 2jv4A9 ARG 30 HB3 0.11 0.02 0.06 -0.04 1.80 1.95 2jv4A9 ARG 30 HG2 0.12 0.06 0.04 -0.04 1.67 1.85 2jv4A9 ARG 30 HG3 0.03 -0.04 0.10 -0.04 1.67 1.72 2jv4A9 ARG 30 HD2 0.04 -0.02 0.04 -0.04 3.22 3.25 2jv4A9 ARG 30 HD3 0.08 0.00 0.02 -0.04 3.22 3.28 2jv4A9 GLU 31 H -0.22 0.35 0.43 -0.55 8.60 8.60 2jv4A9 GLU 31 HA -0.02 0.05 0.49 -0.75 4.29 4.06 2jv4A9 GLU 31 HB2 -0.06 0.12 -0.16 -0.04 2.09 1.96 2jv4A9 GLU 31 HB3 -0.14 0.09 -0.07 -0.04 1.99 1.83 2jv4A9 GLU 31 HG2 -0.07 -0.01 -0.03 -0.04 2.34 2.19 2jv4A9 GLU 31 HG3 -0.16 -0.03 -0.05 -0.04 2.34 2.06 2jv4A9 SER 32 H -0.10 0.22 0.14 -0.55 8.46 8.19 2jv4A9 SER 32 HA -0.06 0.03 0.42 -0.75 4.49 4.13 2jv4A9 SER 32 HB2 -0.07 -0.05 0.03 -0.04 3.95 3.82 2jv4A9 SER 32 HB3 0.27 0.16 -0.01 -0.04 3.93 4.30 2jv4A9 ARG 33 H -0.09 0.48 0.14 -0.55 8.46 8.43 2jv4A9 ARG 33 HA -1.21 -0.00 0.66 -0.75 4.34 3.03 2jv4A9 ARG 33 HB2 -0.25 0.02 0.07 -0.04 1.90 1.70 2jv4A9 ARG 33 HB3 0.07 0.03 0.15 -0.04 1.80 2.01 2jv4A9 ARG 33 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.60 2jv4A9 ARG 33 HG3 -0.05 0.07 -0.10 -0.04 1.67 1.56 2jv4A9 ARG 33 HD2 -0.18 0.01 0.06 -0.04 3.22 3.07 2jv4A9 ARG 33 HD3 -1.40 -0.06 0.11 -0.04 3.22 1.82 2jv4A9 TRP 34 H -1.57 0.16 0.23 -0.55 7.97 6.24 2jv4A9 TRP 34 HA 0.01 0.07 0.29 -0.75 4.62 4.24 2jv4A9 TRP 34 HB2 0.02 0.03 -0.01 -0.04 3.23 3.22 2jv4A9 TRP 34 HB3 -0.01 0.02 0.09 -0.04 3.23 3.29 2jv4A9 TRP 34 HD1 -0.02 0.01 0.05 -0.04 7.22 7.22 2jv4A9 TRP 34 HE1 0.00 -0.01 0.08 -0.04 10.20 10.24 2jv4A9 TRP 34 HE3 0.05 0.04 0.05 -0.04 7.59 7.69 2jv4A9 TRP 34 HZ2 0.02 -0.00 0.04 -0.04 7.44 7.46 2jv4A9 TRP 34 HZ3 0.04 -0.01 0.00 -0.04 7.13 7.12 2jv4A9 TRP 34 HH2 0.02 -0.03 0.03 -0.04 7.19 7.17 2jv4A9 GLU 35 H 0.34 0.20 0.00 -0.55 8.60 8.60 2jv4A9 GLU 35 HA 0.16 0.12 0.50 -0.75 4.29 4.32 2jv4A9 GLU 35 HB2 0.17 0.04 0.10 -0.04 2.09 2.36 2jv4A9 GLU 35 HB3 0.18 0.11 -0.17 -0.04 1.99 2.07 2jv4A9 GLU 35 HG2 0.39 -0.12 -0.16 -0.04 2.34 2.41 2jv4A9 GLU 35 HG3 0.35 0.07 -0.30 -0.04 2.34 2.42 2jv4A9 PRO 36 HA 0.18 0.02 0.37 -0.51 4.44 4.50 2jv4A9 PRO 36 HB2 0.11 0.03 0.10 -0.04 2.28 2.49 2jv4A9 PRO 36 HB3 0.09 -0.02 0.06 -0.04 2.02 2.12 2jv4A9 PRO 36 HG2 0.13 0.05 0.07 -0.04 2.03 2.24 2jv4A9 PRO 36 HG3 0.23 0.01 0.05 -0.04 2.03 2.29 2jv4A9 PRO 36 HD2 0.16 0.11 0.19 -0.04 3.68 4.10 2jv4A9 PRO 36 HD3 0.24 0.14 0.17 -0.04 3.65 4.16 2jv4A9 PRO 37 HA 0.21 0.17 0.55 -0.51 4.44 4.85 2jv4A9 PRO 37 HB2 0.09 -0.16 0.18 -0.04 2.28 2.36 2jv4A9 PRO 37 HB3 0.14 0.10 0.14 -0.04 2.02 2.35 2jv4A9 PRO 37 HG2 0.02 -0.08 -0.04 -0.04 2.03 1.88 2jv4A9 PRO 37 HG3 0.00 0.09 0.07 -0.04 2.03 2.14 2jv4A9 PRO 37 HD2 0.04 0.02 0.18 -0.04 3.68 3.88 2jv4A9 PRO 37 HD3 0.10 0.28 0.24 -0.04 3.65 4.23 2jv4A9 ALA 38 H 0.09 0.11 0.16 -0.55 8.40 8.22 2jv4A9 ALA 38 HA 0.04 0.18 0.61 -0.75 4.34 4.42 2jv4A9 ALA 38 HB3 0.04 0.01 0.11 -0.04 1.41 1.54 2jv4A9 ASP 39 H 0.03 0.04 0.04 -0.55 8.40 7.97 2jv4A9 ASP 39 HA 0.00 0.15 0.31 -0.75 4.63 4.34 2jv4A9 ASP 39 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 2jv4A9 ASP 39 HB3 0.00 -0.02 0.05 -0.04 2.70 2.69 2jv4A9 THR 40 H 0.00 0.09 -0.84 -0.55 8.28 6.98 2jv4A9 THR 40 HA -0.07 0.21 0.47 -0.75 4.39 4.25 2jv4A9 THR 40 HB -0.03 -0.05 -0.03 -0.04 4.32 4.17 2jv4A9 THR 40 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 2jv4A9 ASP 41 H -0.10 0.51 -0.00 -0.55 8.40 8.25 2jv4A9 ASP 41 HA -0.04 0.21 0.22 -0.75 4.63 4.27 2jv4A9 ASP 41 HB2 -0.09 0.26 0.16 -0.04 2.71 3.00 2jv4A9 ASP 41 HB3 -0.10 -0.17 0.27 -0.04 2.70 2.67 2jv4A9 MET 42 H -0.03 0.45 -0.23 -0.55 8.47 8.11 2jv4A9 MET 42 HA -0.01 -0.01 0.24 -0.75 4.52 3.98 2jv4A9 MET 42 HB2 -0.00 0.03 0.09 -0.04 2.15 2.22 2jv4A9 MET 42 HB3 0.00 0.03 0.00 -0.04 2.03 2.02 2jv4A9 MET 42 HG2 0.00 -0.06 -0.03 -0.04 2.63 2.50 2jv4A9 MET 42 HG3 -0.00 0.19 -0.01 -0.04 2.56 2.69 2jv4A9 MET 42 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 2jv4A9 GLU 43 H -0.02 0.16 -0.12 -0.55 8.60 8.08 2jv4A9 GLU 43 HA -0.00 0.07 0.43 -0.75 4.29 4.02 2jv4A9 GLU 43 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 2jv4A9 GLU 43 HB3 -0.02 0.02 0.12 -0.04 1.99 2.07 2jv4A9 GLU 43 HG2 -0.01 0.02 -0.16 -0.04 2.34 2.15 2jv4A9 GLU 43 HG3 -0.01 0.00 0.06 -0.04 2.34 2.36 2jv4A9 THR 44 H -0.04 0.53 0.04 -0.55 8.28 8.26 2jv4A9 THR 44 HA -0.04 0.11 0.53 -0.75 4.39 4.24 2jv4A9 THR 44 HB -0.10 0.01 0.03 -0.04 4.32 4.22 2jv4A9 THR 44 HG23 -0.11 -0.01 -0.27 -0.04 1.22 0.79 2jv4A9 LEU 45 H -0.04 0.30 -0.44 -0.55 8.37 7.65 2jv4A9 LEU 45 HA 0.03 0.10 0.79 -0.75 4.35 4.51 2jv4A9 LEU 45 HB2 0.01 0.13 0.03 -0.04 1.64 1.77 2jv4A9 LEU 45 HB3 0.09 -0.01 0.05 -0.04 1.64 1.74 2jv4A9 LEU 45 HG -0.00 0.11 -0.08 -0.04 1.64 1.62 2jv4A9 LEU 45 HD13 -0.21 0.03 0.02 -0.04 0.93 0.73 2jv4A9 LEU 45 HD23 -0.10 0.02 -0.41 -0.04 0.89 0.36 2jv4A9 LYS 46 H 0.01 0.43 -0.17 -0.55 8.42 8.14 2jv4A9 LYS 46 HA 0.03 0.04 0.28 -0.75 4.32 3.91 2jv4A9 LYS 46 HB2 0.02 0.09 0.09 -0.04 1.87 2.02 2jv4A9 LYS 46 HB3 0.02 0.01 0.06 -0.04 1.79 1.84 2jv4A9 LYS 46 HG2 0.01 0.09 -0.04 -0.04 1.46 1.48 2jv4A9 LYS 46 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.39 2jv4A9 LYS 46 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 2jv4A9 LYS 46 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 2jv4A9 LYS 46 HE2 0.02 -0.02 -0.26 -0.04 2.99 2.69 2jv4A9 LYS 46 HE3 0.01 0.14 -0.07 -0.04 2.99 3.04 2jv4A9 MET 47 H 0.03 0.14 -0.39 -0.55 8.47 7.70 2jv4A9 MET 47 HA 0.04 0.12 0.55 -0.75 4.52 4.48 2jv4A9 MET 47 HB2 0.04 -0.02 0.11 -0.04 2.15 2.23 2jv4A9 MET 47 HB3 0.02 -0.04 0.08 -0.04 2.03 2.05 2jv4A9 MET 47 HG2 0.00 -0.01 0.04 -0.04 2.63 2.62 2jv4A9 MET 47 HG3 0.05 0.08 -0.10 -0.04 2.56 2.54 2jv4A9 MET 47 HE3 0.07 0.01 -0.08 -0.04 2.10 2.05 2jv4A9 TYR 48 H 0.13 0.20 -0.52 -0.55 8.29 7.55 2jv4A9 TYR 48 HA -0.00 0.11 0.61 -0.75 4.56 4.52 2jv4A9 TYR 48 HB2 -0.09 0.25 0.11 -0.04 3.06 3.29 2jv4A9 TYR 48 HB3 -0.09 -0.10 0.29 -0.04 2.98 3.04 2jv4A9 TYR 48 HD2 -0.06 -0.03 -0.02 -0.04 7.15 6.99 2jv4A9 TYR 48 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.68 2jv4A9 MET 49 H 0.07 0.59 0.24 -0.55 8.47 8.83 2jv4A9 MET 49 HA -0.28 0.03 0.36 -0.75 4.52 3.88 2jv4A9 MET 49 HB2 0.02 0.05 0.04 -0.04 2.15 2.22 2jv4A9 MET 49 HB3 -0.02 -0.02 0.10 -0.04 2.03 2.06 2jv4A9 MET 49 HG2 -0.09 0.02 0.02 -0.04 2.63 2.54 2jv4A9 MET 49 HG3 0.18 -0.06 0.07 -0.04 2.56 2.71 2jv4A9 MET 49 HE3 0.06 0.01 0.03 -0.04 2.10 2.17 2jv4A9 ALA 50 H -0.01 0.30 -0.55 -0.55 8.40 7.59 2jv4A9 ALA 50 HA -0.01 -0.01 0.33 -0.75 4.34 3.89 2jv4A9 ALA 50 HB3 0.03 0.03 0.01 -0.04 1.41 1.43 2jv4A9 THR 51 H 0.05 -0.13 0.15 -0.55 8.28 7.81 2jv4A9 THR 51 HA 0.07 0.21 0.54 -0.75 4.39 4.46 2jv4A9 THR 51 HB 0.05 0.17 -0.11 -0.04 4.32 4.39 2jv4A9 THR 51 HG23 0.05 -0.03 -0.08 -0.04 1.22 1.13 2jv4A9 TYR 52 H 0.13 -0.12 0.16 -0.55 8.29 7.92 2jv4A9 TYR 52 HA -0.29 0.01 0.45 -0.75 4.56 3.98 2jv4A9 TYR 52 HB2 -0.08 -0.00 0.15 -0.04 3.06 3.09 2jv4A9 TYR 52 HB3 -0.06 0.04 0.07 -0.04 2.98 2.99 2jv4A9 TYR 52 HD2 -0.09 0.04 -0.08 -0.04 7.15 6.98 2jv4A9 TYR 52 HE2 -0.06 0.02 -0.01 -0.04 6.85 6.76 2jv4A9 HIS 53 H -1.20 0.04 0.08 -0.55 8.41 6.79 2jv4A9 HIS 53 HA -0.04 0.23 0.58 -0.75 4.63 4.65 2jv4A9 HIS 53 HB2 -0.08 -0.02 0.03 -0.04 3.26 3.16 2jv4A9 HIS 53 HB3 -0.06 0.13 -0.13 -0.04 3.20 3.10 2jv4A9 HIS 53 HD2 -0.06 0.31 0.02 -0.04 6.97 7.20 2jv4A9 HIS 53 HE1 -0.12 -0.01 0.02 -0.04 7.75 7.59